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 4mba_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSAAEADLA GKSWAPVFAN KNANGLDFLV ALFEKFPDSA NFFADFKGKS DATA SEQUENCE VADIKASPKL RDVSSRIFTR LNEFVNNAAN AGKMSAMLSQ FAKEHVGFGV DATA SEQUENCE GSAQFENVRS MFPGFVASVA APPAGADAAW TKLFGLIIDA LKAAGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.533 174.600 -0.111 0.000 1.055 1 S CA 0.000 58.139 58.200 -0.101 0.000 1.107 1 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 2 L N 2.437 123.579 121.223 -0.134 0.000 2.352 2 L HA 0.740 5.080 4.340 -0.000 0.000 0.269 2 L C 0.943 177.743 176.870 -0.115 0.000 1.034 2 L CA 0.039 54.794 54.840 -0.142 0.000 0.806 2 L CB 1.732 43.672 42.059 -0.198 0.000 1.244 2 L HN 1.022 nan 8.230 nan 0.000 0.447 3 S N 0.498 116.136 115.700 -0.103 0.000 2.624 3 S HA 0.424 4.894 4.470 -0.000 0.000 0.263 3 S C 1.141 175.686 174.600 -0.092 0.000 1.287 3 S CA -0.078 58.072 58.200 -0.084 0.000 0.990 3 S CB 0.986 64.145 63.200 -0.068 0.000 0.950 3 S HN 0.722 nan 8.310 nan 0.000 0.561 4 A N 1.467 124.242 122.820 -0.075 0.000 1.933 4 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 4 A C 2.374 179.914 177.584 -0.074 0.000 1.175 4 A CA 1.754 53.747 52.037 -0.074 0.000 0.628 4 A CB -1.682 17.285 19.000 -0.056 0.000 0.814 4 A HN 1.309 nan 8.150 nan 0.000 0.444 5 A N -0.045 122.736 122.820 -0.065 0.000 1.858 5 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 5 A C 1.930 179.467 177.584 -0.079 0.000 1.190 5 A CA 1.676 53.678 52.037 -0.059 0.000 0.617 5 A CB -0.628 18.344 19.000 -0.046 0.000 0.827 5 A HN 0.620 nan 8.150 nan 0.000 0.443 6 E N -0.315 119.827 120.200 -0.098 0.000 2.085 6 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 6 E C 2.311 178.798 176.600 -0.188 0.000 0.994 6 E CA 1.026 57.344 56.400 -0.135 0.000 0.801 6 E CB -0.323 29.291 29.700 -0.143 0.000 0.743 6 E HN 0.616 nan 8.360 nan 0.000 0.453 7 A N 1.615 124.327 122.820 -0.180 0.000 1.933 7 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 7 A C 1.819 179.301 177.584 -0.170 0.000 1.175 7 A CA 1.636 53.547 52.037 -0.210 0.000 0.628 7 A CB -0.326 18.571 19.000 -0.171 0.000 0.814 7 A HN 0.130 nan 8.150 nan 0.000 0.444 8 D N -0.429 119.904 120.400 -0.112 0.000 2.117 8 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 8 D C 1.788 178.056 176.300 -0.053 0.000 0.982 8 D CA 0.960 54.920 54.000 -0.067 0.000 0.828 8 D CB -0.112 40.663 40.800 -0.041 0.000 0.967 8 D HN 0.251 nan 8.370 nan 0.000 0.464 9 L N 1.122 122.302 121.223 -0.072 0.000 2.046 9 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 9 L C 2.476 179.316 176.870 -0.050 0.000 1.077 9 L CA 1.168 55.982 54.840 -0.042 0.000 0.747 9 L CB -1.208 40.820 42.059 -0.052 0.000 0.896 9 L HN -0.080 nan 8.230 nan 0.000 0.432 10 A N -0.801 121.882 122.820 -0.228 0.000 1.969 10 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 10 A C 2.392 179.950 177.584 -0.043 0.000 1.169 10 A CA 1.508 53.290 52.037 -0.425 0.000 0.635 10 A CB -1.112 17.295 19.000 -0.987 0.000 0.810 10 A HN 0.436 nan 8.150 nan 0.000 0.445 11 G N -0.497 108.283 108.800 -0.033 0.000 2.394 11 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 11 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 11 G C 1.666 176.689 174.900 0.205 0.000 1.165 11 G CA 0.991 46.154 45.100 0.106 0.000 0.784 11 G HN 0.525 nan 8.290 nan 0.000 0.535 12 K N 0.813 121.295 120.400 0.136 0.000 2.032 12 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 12 K C 2.982 179.701 176.600 0.199 0.000 1.048 12 K CA 1.708 58.076 56.287 0.135 0.000 0.927 12 K CB -0.140 32.413 32.500 0.088 0.000 0.712 12 K HN 0.458 nan 8.250 nan 0.000 0.441 13 S N 0.020 115.891 115.700 0.285 0.000 2.453 13 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 13 S C 1.735 176.581 174.600 0.409 0.000 1.005 13 S CA 0.321 58.728 58.200 0.345 0.000 0.949 13 S CB -0.500 62.987 63.200 0.479 0.000 0.774 13 S HN 0.546 nan 8.310 nan 0.000 0.510 14 W N 2.159 123.636 121.300 0.295 0.000 2.453 14 W HA 0.097 4.757 4.660 0.000 0.000 0.289 14 W C 2.308 178.933 176.519 0.178 0.000 1.215 14 W CA 0.595 58.095 57.345 0.258 0.000 1.297 14 W CB -0.297 29.351 29.460 0.313 0.000 1.113 14 W HN 0.445 nan 8.180 nan 0.000 0.551 15 A N 2.088 125.016 122.820 0.181 0.000 1.881 15 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 15 A C -0.201 177.368 177.584 -0.024 0.000 1.215 15 A CA 2.523 54.596 52.037 0.060 0.000 0.648 15 A CB -2.298 16.765 19.000 0.105 0.000 0.832 15 A HN 0.241 nan 8.150 nan 0.000 0.455 16 P HA -0.101 nan 4.420 nan 0.000 0.215 16 P C 1.674 178.910 177.300 -0.105 0.000 1.153 16 P CA 1.577 64.650 63.100 -0.046 0.000 0.853 16 P CB -0.305 31.377 31.700 -0.030 0.000 0.788 17 V N -0.921 118.891 119.914 -0.169 0.000 2.270 17 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 17 V C 2.297 178.243 176.094 -0.246 0.000 1.043 17 V CA 1.655 63.827 62.300 -0.213 0.000 1.014 17 V CB -1.467 30.189 31.823 -0.278 0.000 0.645 17 V HN -0.042 nan 8.190 nan 0.000 0.447 18 F N 1.370 120.849 119.950 -0.784 0.000 2.333 18 F HA -0.031 4.496 4.527 0.000 0.000 0.300 18 F C 2.255 177.931 175.800 -0.208 0.000 1.083 18 F CA 0.534 58.166 58.000 -0.613 0.000 1.395 18 F CB -0.588 37.869 39.000 -0.905 0.000 1.056 18 F HN 0.071 nan 8.300 nan 0.000 0.529 19 A N 0.100 122.839 122.820 -0.136 0.000 1.927 19 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 19 A C 1.144 178.641 177.584 -0.145 0.000 1.185 19 A CA 2.061 54.032 52.037 -0.111 0.000 0.639 19 A CB -0.941 18.022 19.000 -0.062 0.000 0.820 19 A HN 0.539 nan 8.150 nan 0.000 0.451 20 N N -1.195 117.427 118.700 -0.130 0.000 2.990 20 N HA 0.217 4.957 4.740 -0.000 0.000 0.288 20 N C 0.641 176.091 175.510 -0.100 0.000 1.624 20 N CA -0.177 52.810 53.050 -0.105 0.000 0.961 20 N CB 0.968 39.416 38.487 -0.066 0.000 1.259 20 N HN 0.474 nan 8.380 nan 0.000 0.489 21 K N 1.231 121.519 120.400 -0.187 0.000 2.009 21 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 21 K C 1.025 177.557 176.600 -0.114 0.000 1.049 21 K CA 1.638 57.836 56.287 -0.149 0.000 0.929 21 K CB 0.034 32.271 32.500 -0.438 0.000 0.714 21 K HN 0.437 nan 8.250 nan 0.000 0.440 22 N N -0.111 118.523 118.700 -0.110 0.000 2.013 22 N HA -0.190 4.550 4.740 -0.000 0.000 0.195 22 N C 1.954 177.396 175.510 -0.112 0.000 1.051 22 N CA 1.264 54.256 53.050 -0.097 0.000 0.851 22 N CB -0.238 38.209 38.487 -0.067 0.000 1.044 22 N HN 0.321 nan 8.380 nan 0.000 0.422 23 A N 1.180 123.951 122.820 -0.082 0.000 1.902 23 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 23 A C 1.833 179.382 177.584 -0.059 0.000 1.181 23 A CA 1.550 53.549 52.037 -0.064 0.000 0.623 23 A CB -0.750 18.223 19.000 -0.044 0.000 0.818 23 A HN 0.371 nan 8.150 nan 0.000 0.443 24 N N -0.664 118.008 118.700 -0.046 0.000 2.270 24 N HA -0.043 4.697 4.740 -0.000 0.000 0.181 24 N C 1.828 177.209 175.510 -0.215 0.000 1.016 24 N CA 0.633 53.722 53.050 0.066 0.000 0.870 24 N CB -0.232 38.401 38.487 0.243 0.000 0.979 24 N HN 0.492 nan 8.380 nan 0.000 0.431 25 G N 1.029 109.379 108.800 -0.749 0.000 2.422 25 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 25 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 25 G C 1.392 176.010 174.900 -0.471 0.000 1.146 25 G CA 0.486 44.816 45.100 -1.284 0.000 0.769 25 G HN 0.060 nan 8.290 nan 0.000 0.547 26 L N 0.818 121.886 121.223 -0.257 0.000 2.056 26 L HA 0.047 4.387 4.340 -0.000 0.000 0.207 26 L C 2.338 179.120 176.870 -0.146 0.000 1.078 26 L CA 1.380 56.121 54.840 -0.165 0.000 0.749 26 L CB -0.512 41.479 42.059 -0.112 0.000 0.901 26 L HN 0.088 nan 8.230 nan 0.000 0.433 27 D N -1.345 119.020 120.400 -0.058 0.000 2.144 27 D HA -0.225 4.415 4.640 -0.000 0.000 0.199 27 D C 2.096 178.387 176.300 -0.015 0.000 0.984 27 D CA 0.945 54.969 54.000 0.039 0.000 0.834 27 D CB 0.010 40.930 40.800 0.200 0.000 0.955 27 D HN 0.272 nan 8.370 nan 0.000 0.465 28 F N 1.128 120.913 119.950 -0.276 0.000 2.113 28 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 28 F C 2.079 177.599 175.800 -0.466 0.000 1.103 28 F CA 0.796 58.367 58.000 -0.715 0.000 1.248 28 F CB -0.448 38.080 39.000 -0.788 0.000 0.999 28 F HN -0.111 nan 8.300 nan 0.000 0.475 29 L N 0.111 120.993 121.223 -0.569 0.000 2.042 29 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 29 L C 2.289 178.571 176.870 -0.981 0.000 1.076 29 L CA 1.583 55.934 54.840 -0.815 0.000 0.749 29 L CB -0.907 40.828 42.059 -0.540 0.000 0.893 29 L HN 0.111 nan 8.230 nan 0.000 0.432 30 V N -0.350 119.231 119.914 -0.555 0.000 2.343 30 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 30 V C 2.726 178.650 176.094 -0.283 0.000 1.051 30 V CA 1.567 63.665 62.300 -0.336 0.000 1.036 30 V CB -1.207 30.506 31.823 -0.183 0.000 0.654 30 V HN 0.583 nan 8.190 nan 0.000 0.451 31 A N -0.339 122.297 122.820 -0.306 0.000 1.972 31 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 31 A C 2.150 179.584 177.584 -0.250 0.000 1.169 31 A CA 2.041 53.951 52.037 -0.212 0.000 0.635 31 A CB -0.502 18.420 19.000 -0.129 0.000 0.810 31 A HN 0.471 nan 8.150 nan 0.000 0.446 32 L N -1.518 119.418 121.223 -0.479 0.000 2.005 32 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 32 L C 2.099 178.985 176.870 0.026 0.000 1.072 32 L CA 1.927 56.577 54.840 -0.316 0.000 0.744 32 L CB -0.648 41.004 42.059 -0.679 0.000 0.895 32 L HN 0.314 nan 8.230 nan 0.000 0.433 33 F N 0.562 120.430 119.950 -0.137 0.000 2.216 33 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 33 F C 2.470 178.215 175.800 -0.092 0.000 1.085 33 F CA 1.120 59.067 58.000 -0.088 0.000 1.326 33 F CB -0.981 37.923 39.000 -0.160 0.000 1.027 33 F HN 0.307 nan 8.300 nan 0.000 0.497 34 E N 0.054 120.294 120.200 0.067 0.000 2.028 34 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 34 E C 2.070 178.600 176.600 -0.116 0.000 0.984 34 E CA 1.094 57.476 56.400 -0.030 0.000 0.800 34 E CB -0.147 29.516 29.700 -0.062 0.000 0.758 34 E HN 0.231 nan 8.360 nan 0.000 0.448 35 K N -0.147 120.129 120.400 -0.206 0.000 2.155 35 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 35 K C 0.123 176.208 176.600 -0.858 0.000 1.052 35 K CA 0.857 56.809 56.287 -0.557 0.000 0.948 35 K CB 0.212 32.313 32.500 -0.665 0.000 0.728 35 K HN 0.001 nan 8.250 nan 0.000 0.448 36 F N -0.144 119.825 119.950 0.032 0.000 2.622 36 F HA 0.269 4.796 4.527 -0.000 0.000 0.338 36 F C -2.048 173.812 175.800 0.100 0.000 1.334 36 F CA -2.399 55.636 58.000 0.058 0.000 1.179 36 F CB 1.386 40.415 39.000 0.049 0.000 1.471 36 F HN -0.128 nan 8.300 nan 0.000 0.576 37 P HA -0.252 nan 4.420 nan 0.000 0.217 37 P C 1.425 178.773 177.300 0.080 0.000 1.151 37 P CA 1.892 65.036 63.100 0.075 0.000 0.849 37 P CB 0.150 31.856 31.700 0.011 0.000 0.787 38 D N 0.279 120.751 120.400 0.121 0.000 2.190 38 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 38 D C 1.608 178.006 176.300 0.164 0.000 0.992 38 D CA 1.950 56.007 54.000 0.095 0.000 0.854 38 D CB -1.146 39.724 40.800 0.117 0.000 0.936 38 D HN 0.308 nan 8.370 nan 0.000 0.462 39 S N 0.567 116.468 115.700 0.334 0.000 2.469 39 S HA 0.055 4.525 4.470 -0.000 0.000 0.238 39 S C 2.121 177.037 174.600 0.526 0.000 0.998 39 S CA 0.753 59.291 58.200 0.563 0.000 0.957 39 S CB -0.344 63.186 63.200 0.549 0.000 0.764 39 S HN 0.450 nan 8.310 nan 0.000 0.514 40 A N 2.128 124.980 122.820 0.054 0.000 2.067 40 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 40 A C 2.034 179.682 177.584 0.108 0.000 1.156 40 A CA 0.897 52.791 52.037 -0.238 0.000 0.683 40 A CB -0.631 17.896 19.000 -0.789 0.000 0.808 40 A HN 0.506 nan 8.150 nan 0.000 0.455 41 N N -0.141 118.565 118.700 0.010 0.000 2.205 41 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 41 N C 0.915 176.350 175.510 -0.126 0.000 1.015 41 N CA 1.195 54.174 53.050 -0.119 0.000 0.862 41 N CB -0.581 37.720 38.487 -0.311 0.000 0.986 41 N HN 0.553 nan 8.380 nan 0.000 0.429 42 F N -0.628 119.339 119.950 0.028 0.000 2.641 42 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 42 F C 0.142 175.731 175.800 -0.352 0.000 1.146 42 F CA 0.340 58.238 58.000 -0.169 0.000 1.464 42 F CB -0.365 38.478 39.000 -0.260 0.000 1.101 42 F HN -0.154 nan 8.300 nan 0.000 0.585 43 F N -1.190 118.834 119.950 0.123 0.000 2.467 43 F HA 0.550 5.077 4.527 0.000 0.000 0.336 43 F C 1.027 176.775 175.800 -0.086 0.000 1.123 43 F CA -1.076 56.925 58.000 0.002 0.000 0.964 43 F CB 1.109 40.139 39.000 0.050 0.000 1.136 43 F HN -0.175 nan 8.300 nan 0.000 0.447 44 A N 1.844 124.676 122.820 0.021 0.000 1.859 44 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 44 A C 1.867 179.416 177.584 -0.058 0.000 1.198 44 A CA 2.576 54.595 52.037 -0.029 0.000 0.629 44 A CB -0.847 18.126 19.000 -0.045 0.000 0.830 44 A HN 0.854 nan 8.150 nan 0.000 0.446 45 D N -1.833 118.460 120.400 -0.179 0.000 2.264 45 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 45 D C 1.450 177.755 176.300 0.009 0.000 0.966 45 D CA 0.886 54.782 54.000 -0.174 0.000 0.864 45 D CB -0.217 40.391 40.800 -0.320 0.000 0.933 45 D HN 0.582 nan 8.370 nan 0.000 0.499 46 F N 0.425 120.375 119.950 0.000 0.000 2.698 46 F HA 0.132 4.659 4.527 -0.000 0.000 0.295 46 F C 0.769 176.495 175.800 -0.123 0.000 1.124 46 F CA -0.494 57.447 58.000 -0.099 0.000 1.426 46 F CB 0.086 38.948 39.000 -0.230 0.000 1.120 46 F HN -0.180 nan 8.300 nan 0.000 0.583 47 K N 0.790 121.244 120.400 0.091 0.000 2.322 47 K HA 0.517 4.837 4.320 -0.000 0.000 0.283 47 K C 0.872 177.475 176.600 0.005 0.000 1.042 47 K CA 0.427 56.723 56.287 0.015 0.000 0.958 47 K CB 1.178 33.673 32.500 -0.007 0.000 0.984 47 K HN 0.214 nan 8.250 nan 0.000 0.473 48 G N 2.237 111.026 108.800 -0.018 0.000 2.399 48 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 48 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 48 G C -0.202 174.687 174.900 -0.017 0.000 1.096 48 G CA -0.324 44.766 45.100 -0.017 0.000 0.650 48 G HN 0.569 nan 8.290 nan 0.000 0.512 49 K N 1.663 122.060 120.400 -0.005 0.000 2.276 49 K HA 0.485 4.804 4.320 -0.000 0.000 0.259 49 K C 0.824 177.391 176.600 -0.054 0.000 1.001 49 K CA 0.518 56.798 56.287 -0.011 0.000 0.927 49 K CB 1.069 33.585 32.500 0.027 0.000 0.969 49 K HN 0.605 nan 8.250 nan 0.000 0.490 50 S N -0.269 115.400 115.700 -0.051 0.000 2.646 50 S HA 0.116 4.586 4.470 -0.000 0.000 0.276 50 S C 1.357 175.906 174.600 -0.085 0.000 1.222 50 S CA -0.979 57.184 58.200 -0.062 0.000 1.014 50 S CB 1.360 64.535 63.200 -0.042 0.000 0.991 50 S HN 0.316 nan 8.310 nan 0.000 0.533 51 V N 2.018 121.885 119.914 -0.078 0.000 2.380 51 V HA -0.197 3.923 4.120 -0.000 0.000 0.251 51 V C 2.967 179.013 176.094 -0.080 0.000 1.063 51 V CA 2.362 64.615 62.300 -0.077 0.000 1.055 51 V CB -1.904 29.892 31.823 -0.046 0.000 0.657 51 V HN 1.009 nan 8.190 nan 0.000 0.455 52 A N -0.358 122.426 122.820 -0.060 0.000 1.930 52 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 52 A C 2.045 179.598 177.584 -0.051 0.000 1.175 52 A CA 1.856 53.862 52.037 -0.051 0.000 0.627 52 A CB -0.502 18.477 19.000 -0.036 0.000 0.815 52 A HN 0.531 nan 8.150 nan 0.000 0.443 53 D N -0.135 120.234 120.400 -0.051 0.000 2.149 53 D HA -0.058 4.582 4.640 -0.000 0.000 0.201 53 D C 1.865 178.133 176.300 -0.054 0.000 0.972 53 D CA 0.962 54.943 54.000 -0.031 0.000 0.835 53 D CB -0.189 40.604 40.800 -0.012 0.000 0.966 53 D HN 0.519 nan 8.370 nan 0.000 0.476 54 I N 1.097 121.580 120.570 -0.145 0.000 2.163 54 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 54 I C 2.283 178.261 176.117 -0.231 0.000 1.081 54 I CA 1.111 62.208 61.300 -0.339 0.000 1.353 54 I CB -0.098 37.572 38.000 -0.552 0.000 1.054 54 I HN -0.129 nan 8.210 nan 0.000 0.407 55 K N 0.875 121.184 120.400 -0.152 0.000 2.160 55 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 55 K C 2.000 178.563 176.600 -0.062 0.000 1.047 55 K CA 1.612 57.837 56.287 -0.102 0.000 0.930 55 K CB -0.302 32.153 32.500 -0.075 0.000 0.720 55 K HN 0.360 nan 8.250 nan 0.000 0.450 56 A N 0.894 123.688 122.820 -0.043 0.000 2.169 56 A HA 0.016 4.336 4.320 -0.000 0.000 0.212 56 A C 1.016 178.610 177.584 0.015 0.000 1.153 56 A CA 0.010 52.039 52.037 -0.013 0.000 0.756 56 A CB 0.067 19.063 19.000 -0.008 0.000 0.813 56 A HN 0.166 nan 8.150 nan 0.000 0.471 57 S N 0.742 116.462 115.700 0.033 0.000 2.533 57 S HA 0.287 4.757 4.470 -0.000 0.000 0.282 57 S C -1.307 173.351 174.600 0.098 0.000 1.304 57 S CA -1.096 57.170 58.200 0.110 0.000 1.063 57 S CB 0.693 64.055 63.200 0.269 0.000 0.881 57 S HN 0.248 nan 8.310 nan 0.000 0.493 58 P HA 0.058 nan 4.420 nan 0.000 0.237 58 P C 0.363 177.716 177.300 0.087 0.000 1.178 58 P CA 0.752 63.893 63.100 0.067 0.000 0.766 58 P CB 0.089 31.819 31.700 0.050 0.000 0.876 59 K N -0.930 119.553 120.400 0.138 0.000 2.356 59 K HA 0.069 4.389 4.320 -0.000 0.000 0.195 59 K C 1.799 178.530 176.600 0.218 0.000 1.037 59 K CA -0.028 56.347 56.287 0.146 0.000 1.014 59 K CB -0.421 32.140 32.500 0.102 0.000 0.815 59 K HN 0.040 nan 8.250 nan 0.000 0.507 60 L N 2.111 123.481 121.223 0.245 0.000 1.997 60 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 60 L C 2.452 179.380 176.870 0.096 0.000 1.074 60 L CA 1.864 56.810 54.840 0.177 0.000 0.763 60 L CB -0.403 41.667 42.059 0.019 0.000 0.890 60 L HN -0.002 nan 8.230 nan 0.000 0.434 61 R N -0.002 120.535 120.500 0.061 0.000 2.091 61 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 61 R C 1.951 178.289 176.300 0.063 0.000 1.136 61 R CA 2.032 58.154 56.100 0.036 0.000 0.959 61 R CB -0.977 29.338 30.300 0.025 0.000 0.856 61 R HN 0.484 nan 8.270 nan 0.000 0.437 62 D N -0.716 119.733 120.400 0.082 0.000 2.117 62 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 62 D C 1.884 178.256 176.300 0.120 0.000 0.987 62 D CA 1.438 55.493 54.000 0.092 0.000 0.829 62 D CB -0.122 40.726 40.800 0.079 0.000 0.961 62 D HN 0.104 nan 8.370 nan 0.000 0.460 63 V N 1.093 121.090 119.914 0.138 0.000 2.307 63 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 63 V C 2.556 178.751 176.094 0.168 0.000 1.045 63 V CA 2.011 64.415 62.300 0.175 0.000 1.024 63 V CB -0.635 31.318 31.823 0.218 0.000 0.651 63 V HN 0.274 nan 8.190 nan 0.000 0.449 64 S N 0.750 116.512 115.700 0.103 0.000 2.453 64 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 64 S C 2.088 176.755 174.600 0.112 0.000 1.005 64 S CA 1.314 59.557 58.200 0.072 0.000 0.949 64 S CB -0.468 62.699 63.200 -0.055 0.000 0.774 64 S HN 0.714 nan 8.310 nan 0.000 0.510 65 S N 2.681 118.451 115.700 0.118 0.000 2.355 65 S HA -0.040 4.430 4.470 -0.000 0.000 0.222 65 S C 2.000 176.766 174.600 0.275 0.000 1.031 65 S CA 0.610 58.910 58.200 0.168 0.000 0.993 65 S CB -0.592 62.681 63.200 0.121 0.000 0.859 65 S HN 0.558 nan 8.310 nan 0.000 0.453 66 R N 0.844 121.492 120.500 0.248 0.000 2.105 66 R HA 0.101 4.441 4.340 -0.000 0.000 0.239 66 R C 2.323 178.841 176.300 0.363 0.000 1.135 66 R CA 1.622 57.887 56.100 0.274 0.000 0.967 66 R CB -0.645 29.790 30.300 0.225 0.000 0.861 66 R HN 0.457 nan 8.270 nan 0.000 0.442 67 I N -0.187 120.623 120.570 0.401 0.000 2.179 67 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 67 I C 2.003 178.475 176.117 0.592 0.000 1.088 67 I CA 1.580 63.177 61.300 0.495 0.000 1.357 67 I CB -0.263 38.047 38.000 0.516 0.000 1.051 67 I HN 0.139 nan 8.210 nan 0.000 0.409 68 F N 0.592 120.764 119.950 0.369 0.000 2.234 68 F HA -0.217 4.310 4.527 0.000 0.000 0.299 68 F C 2.664 178.800 175.800 0.560 0.000 1.087 68 F CA 1.089 59.404 58.000 0.525 0.000 1.340 68 F CB -0.203 39.131 39.000 0.556 0.000 1.031 68 F HN 0.041 nan 8.300 nan 0.000 0.500 69 T N -0.667 114.246 114.554 0.599 0.000 2.821 69 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 69 T C 1.836 176.704 174.700 0.279 0.000 1.046 69 T CA 1.191 63.562 62.100 0.452 0.000 1.139 69 T CB -0.216 68.857 68.868 0.342 0.000 0.871 69 T HN 0.079 nan 8.240 nan 0.000 0.454 70 R N 0.808 121.477 120.500 0.281 0.000 2.093 70 R HA 0.222 4.561 4.340 -0.000 0.000 0.224 70 R C 2.220 178.590 176.300 0.117 0.000 1.101 70 R CA 0.904 57.115 56.100 0.186 0.000 0.979 70 R CB -0.792 29.697 30.300 0.314 0.000 0.877 70 R HN 0.320 nan 8.270 nan 0.000 0.441 71 L N 0.877 122.170 121.223 0.116 0.000 2.083 71 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 71 L C 2.187 178.807 176.870 -0.418 0.000 1.083 71 L CA 1.708 56.453 54.840 -0.158 0.000 0.752 71 L CB -0.544 41.282 42.059 -0.389 0.000 0.899 71 L HN 0.505 nan 8.230 nan 0.000 0.433 72 N N -0.212 118.324 118.700 -0.274 0.000 2.084 72 N HA -0.226 4.513 4.740 -0.000 0.000 0.190 72 N C 1.540 176.891 175.510 -0.264 0.000 1.030 72 N CA 1.233 54.078 53.050 -0.343 0.000 0.849 72 N CB 0.163 38.413 38.487 -0.394 0.000 1.012 72 N HN 0.292 nan 8.380 nan 0.000 0.423 73 E N 0.251 120.345 120.200 -0.176 0.000 2.153 73 E HA -0.123 4.226 4.350 -0.000 0.000 0.194 73 E C 1.817 178.245 176.600 -0.288 0.000 0.988 73 E CA 0.709 56.983 56.400 -0.209 0.000 0.811 73 E CB -0.509 29.065 29.700 -0.209 0.000 0.746 73 E HN 0.479 nan 8.360 nan 0.000 0.466 74 F N 0.281 120.047 119.950 -0.307 0.000 2.186 74 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 74 F C 2.410 177.965 175.800 -0.410 0.000 1.090 74 F CA 0.560 58.337 58.000 -0.371 0.000 1.307 74 F CB -0.199 38.512 39.000 -0.483 0.000 1.019 74 F HN -0.137 nan 8.300 nan 0.000 0.489 75 V N 0.044 119.780 119.914 -0.296 0.000 2.343 75 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 75 V C 2.031 177.972 176.094 -0.255 0.000 1.051 75 V CA 1.807 63.874 62.300 -0.388 0.000 1.036 75 V CB -0.654 30.849 31.823 -0.535 0.000 0.654 75 V HN 0.315 nan 8.190 nan 0.000 0.451 76 N N 0.944 119.521 118.700 -0.205 0.000 2.120 76 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 76 N C 1.447 176.876 175.510 -0.135 0.000 1.024 76 N CA 1.370 54.336 53.050 -0.141 0.000 0.852 76 N CB -0.373 38.042 38.487 -0.120 0.000 1.003 76 N HN 0.485 nan 8.380 nan 0.000 0.424 77 N N 0.121 118.730 118.700 -0.152 0.000 2.236 77 N HA 0.176 4.916 4.740 -0.000 0.000 0.196 77 N C 1.220 176.651 175.510 -0.131 0.000 1.114 77 N CA 0.146 53.115 53.050 -0.135 0.000 0.859 77 N CB 0.275 38.672 38.487 -0.151 0.000 0.982 77 N HN 0.113 nan 8.380 nan 0.000 0.493 78 A N 1.244 123.970 122.820 -0.158 0.000 1.971 78 A HA -0.152 4.168 4.320 -0.000 0.000 0.222 78 A C 1.925 179.419 177.584 -0.150 0.000 1.182 78 A CA 2.041 53.972 52.037 -0.176 0.000 0.649 78 A CB -0.417 18.422 19.000 -0.268 0.000 0.818 78 A HN 0.288 nan 8.150 nan 0.000 0.458 79 A N -1.224 121.517 122.820 -0.132 0.000 2.462 79 A HA 0.299 4.619 4.320 -0.000 0.000 0.261 79 A C 0.503 178.035 177.584 -0.086 0.000 1.323 79 A CA 0.127 52.099 52.037 -0.109 0.000 0.913 79 A CB -0.386 18.552 19.000 -0.103 0.000 1.028 79 A HN 0.369 nan 8.150 nan 0.000 0.511 80 N N 0.185 118.834 118.700 -0.085 0.000 2.716 80 N HA 0.409 5.149 4.740 -0.000 0.000 0.253 80 N C 0.791 176.261 175.510 -0.067 0.000 1.170 80 N CA 0.363 53.370 53.050 -0.071 0.000 0.807 80 N CB 1.030 39.474 38.487 -0.071 0.000 1.183 80 N HN 0.065 nan 8.380 nan 0.000 0.524 81 A N 2.296 125.079 122.820 -0.061 0.000 1.997 81 A HA -0.131 4.189 4.320 -0.000 0.000 0.221 81 A C 1.907 179.463 177.584 -0.047 0.000 1.172 81 A CA 2.222 54.226 52.037 -0.055 0.000 0.645 81 A CB -0.934 18.037 19.000 -0.048 0.000 0.813 81 A HN 0.628 nan 8.150 nan 0.000 0.454 82 G N -0.591 108.182 108.800 -0.046 0.000 2.484 82 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.215 82 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.215 82 G C 1.664 176.536 174.900 -0.046 0.000 1.219 82 G CA 1.138 46.214 45.100 -0.041 0.000 0.791 82 G HN 0.559 nan 8.290 nan 0.000 0.550 83 K N -0.591 119.774 120.400 -0.058 0.000 2.063 83 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 83 K C 2.737 179.289 176.600 -0.081 0.000 1.048 83 K CA 1.349 57.591 56.287 -0.076 0.000 0.928 83 K CB -0.188 32.257 32.500 -0.091 0.000 0.713 83 K HN 0.168 nan 8.250 nan 0.000 0.442 84 M N 0.434 119.995 119.600 -0.065 0.000 2.080 84 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 84 M C 2.311 178.605 176.300 -0.010 0.000 1.068 84 M CA 1.421 56.702 55.300 -0.032 0.000 1.109 84 M CB -1.040 31.541 32.600 -0.032 0.000 1.342 84 M HN 0.067 nan 8.290 nan 0.000 0.405 85 S N 0.590 116.276 115.700 -0.022 0.000 2.389 85 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 85 S C 1.993 176.592 174.600 -0.002 0.000 1.048 85 S CA 2.045 60.238 58.200 -0.012 0.000 1.117 85 S CB -0.364 62.824 63.200 -0.019 0.000 1.020 85 S HN 0.589 nan 8.310 nan 0.000 0.430 86 A N 0.674 123.484 122.820 -0.017 0.000 1.877 86 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 86 A C 2.207 179.785 177.584 -0.010 0.000 1.186 86 A CA 1.737 53.764 52.037 -0.015 0.000 0.620 86 A CB -0.613 18.367 19.000 -0.033 0.000 0.822 86 A HN 0.555 nan 8.150 nan 0.000 0.443 87 M N -0.702 118.867 119.600 -0.051 0.000 2.117 87 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 87 M C 2.116 178.478 176.300 0.103 0.000 1.065 87 M CA 1.337 56.574 55.300 -0.104 0.000 1.114 87 M CB -0.411 31.948 32.600 -0.401 0.000 1.361 87 M HN 0.401 nan 8.290 nan 0.000 0.408 88 L N -1.084 120.243 121.223 0.174 0.000 2.046 88 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 88 L C 2.546 179.526 176.870 0.183 0.000 1.077 88 L CA 1.080 56.048 54.840 0.213 0.000 0.747 88 L CB -0.620 41.493 42.059 0.089 0.000 0.896 88 L HN 0.260 nan 8.230 nan 0.000 0.432 89 S N -0.509 115.255 115.700 0.107 0.000 2.348 89 S HA -0.272 4.198 4.470 -0.000 0.000 0.221 89 S C 1.850 176.509 174.600 0.100 0.000 1.033 89 S CA 1.651 59.898 58.200 0.078 0.000 1.010 89 S CB -0.237 62.987 63.200 0.040 0.000 0.891 89 S HN 0.401 nan 8.310 nan 0.000 0.442 90 Q N 0.687 120.553 119.800 0.110 0.000 2.119 90 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 90 Q C 1.758 177.870 176.000 0.186 0.000 0.972 90 Q CA 1.500 57.368 55.803 0.109 0.000 0.847 90 Q CB -0.580 28.204 28.738 0.076 0.000 0.903 90 Q HN 0.505 nan 8.270 nan 0.000 0.433 91 F N 0.355 120.383 119.950 0.131 0.000 2.102 91 F HA -0.056 4.470 4.527 -0.000 0.000 0.298 91 F C 2.006 177.940 175.800 0.223 0.000 1.105 91 F CA 1.661 59.800 58.000 0.231 0.000 1.239 91 F CB -0.702 38.485 39.000 0.311 0.000 0.991 91 F HN 0.182 nan 8.300 nan 0.000 0.474 92 A N 0.431 123.387 122.820 0.226 0.000 1.877 92 A HA -0.213 4.106 4.320 -0.000 0.000 0.216 92 A C 2.220 179.820 177.584 0.028 0.000 1.186 92 A CA 1.941 54.025 52.037 0.078 0.000 0.620 92 A CB -0.757 18.290 19.000 0.077 0.000 0.822 92 A HN 0.463 nan 8.150 nan 0.000 0.443 93 K N -0.242 120.174 120.400 0.027 0.000 2.044 93 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 93 K C 2.006 178.560 176.600 -0.076 0.000 1.049 93 K CA 1.857 58.132 56.287 -0.019 0.000 0.927 93 K CB -0.243 32.249 32.500 -0.013 0.000 0.713 93 K HN 0.647 nan 8.250 nan 0.000 0.443 94 E N -0.205 119.951 120.200 -0.073 0.000 2.051 94 E HA -0.182 4.167 4.350 -0.000 0.000 0.192 94 E C 2.069 178.542 176.600 -0.211 0.000 0.991 94 E CA 1.331 57.639 56.400 -0.154 0.000 0.799 94 E CB -0.129 29.506 29.700 -0.107 0.000 0.748 94 E HN 0.420 nan 8.360 nan 0.000 0.449 95 H N -0.193 118.817 119.070 -0.100 0.000 2.353 95 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 95 H C 2.129 177.467 175.328 0.017 0.000 1.090 95 H CA 1.187 57.238 56.048 0.005 0.000 1.327 95 H CB -0.116 29.575 29.762 -0.119 0.000 1.383 95 H HN -0.048 nan 8.280 nan 0.000 0.508 96 V N 0.175 120.116 119.914 0.044 0.000 2.469 96 V HA -0.222 3.897 4.120 -0.000 0.000 0.251 96 V C 2.586 178.650 176.094 -0.050 0.000 1.064 96 V CA 1.913 64.222 62.300 0.015 0.000 1.066 96 V CB -1.032 30.793 31.823 0.003 0.000 0.667 96 V HN 0.688 nan 8.190 nan 0.000 0.461 97 G N -0.916 107.771 108.800 -0.188 0.000 2.462 97 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 97 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 97 G C 1.234 175.918 174.900 -0.361 0.000 1.121 97 G CA 0.669 45.557 45.100 -0.352 0.000 0.758 97 G HN 0.543 nan 8.290 nan 0.000 0.559 98 F N 0.065 119.974 119.950 -0.069 0.000 2.776 98 F HA 0.356 4.883 4.527 0.000 0.000 0.300 98 F C 2.047 177.872 175.800 0.042 0.000 1.116 98 F CA 0.225 58.193 58.000 -0.053 0.000 1.375 98 F CB 0.458 39.373 39.000 -0.142 0.000 1.109 98 F HN 0.255 nan 8.300 nan 0.000 0.585 99 G N 0.225 109.134 108.800 0.182 0.000 2.159 99 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.227 99 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.227 99 G C -0.056 174.979 174.900 0.225 0.000 0.986 99 G CA -0.031 45.207 45.100 0.230 0.000 0.651 99 G HN 0.121 nan 8.290 nan 0.000 0.523 100 V N 0.628 120.554 119.914 0.021 0.000 2.546 100 V HA 0.784 4.904 4.120 -0.000 0.000 0.284 100 V C 1.044 177.149 176.094 0.017 0.000 1.050 100 V CA 0.464 62.620 62.300 -0.241 0.000 0.981 100 V CB 1.273 32.970 31.823 -0.210 0.000 0.990 100 V HN 0.896 nan 8.190 nan 0.000 0.474 101 G N 1.689 110.505 108.800 0.026 0.000 3.022 101 G HA2 0.466 4.426 3.960 -0.000 0.000 0.284 101 G HA3 0.466 4.426 3.960 -0.000 0.000 0.284 101 G C 0.772 175.774 174.900 0.170 0.000 1.375 101 G CA 0.222 45.387 45.100 0.109 0.000 0.902 101 G HN 0.760 nan 8.290 nan 0.000 0.538 102 S N -0.794 114.993 115.700 0.145 0.000 2.420 102 S HA -0.110 4.360 4.470 -0.000 0.000 0.237 102 S C 2.442 177.118 174.600 0.126 0.000 1.023 102 S CA 1.913 60.210 58.200 0.162 0.000 0.991 102 S CB -0.475 62.778 63.200 0.089 0.000 0.792 102 S HN 1.264 nan 8.310 nan 0.000 0.488 103 A N 1.251 124.117 122.820 0.076 0.000 1.933 103 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 103 A C 2.292 179.852 177.584 -0.040 0.000 1.175 103 A CA 1.644 53.700 52.037 0.032 0.000 0.628 103 A CB -0.753 18.280 19.000 0.055 0.000 0.814 103 A HN 0.505 nan 8.150 nan 0.000 0.444 104 Q N -1.285 118.474 119.800 -0.069 0.000 2.119 104 Q HA -0.001 4.339 4.340 -0.000 0.000 0.201 104 Q C 1.491 177.233 176.000 -0.430 0.000 0.972 104 Q CA 1.433 57.083 55.803 -0.256 0.000 0.847 104 Q CB -0.427 28.072 28.738 -0.399 0.000 0.903 104 Q HN 0.728 nan 8.270 nan 0.000 0.433 105 F N 0.007 119.882 119.950 -0.125 0.000 2.512 105 F HA 0.011 4.538 4.527 -0.000 0.000 0.296 105 F C 1.905 177.596 175.800 -0.182 0.000 1.110 105 F CA 0.614 58.536 58.000 -0.131 0.000 1.446 105 F CB 0.119 39.094 39.000 -0.041 0.000 1.092 105 F HN 0.100 nan 8.300 nan 0.000 0.554 106 E N 0.288 120.472 120.200 -0.026 0.000 2.106 106 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 106 E C 1.705 178.166 176.600 -0.231 0.000 0.984 106 E CA 1.353 57.707 56.400 -0.076 0.000 0.806 106 E CB -0.188 29.490 29.700 -0.036 0.000 0.750 106 E HN 0.525 nan 8.360 nan 0.000 0.458 107 N N -0.381 118.067 118.700 -0.421 0.000 2.106 107 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 107 N C 1.841 176.956 175.510 -0.659 0.000 1.029 107 N CA 1.185 53.704 53.050 -0.884 0.000 0.848 107 N CB 0.027 37.727 38.487 -1.311 0.000 1.007 107 N HN -0.061 nan 8.380 nan 0.000 0.423 108 V N 1.547 121.171 119.914 -0.483 0.000 2.282 108 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 108 V C 2.399 178.233 176.094 -0.433 0.000 1.057 108 V CA 1.685 63.764 62.300 -0.368 0.000 1.032 108 V CB -0.623 30.948 31.823 -0.419 0.000 0.645 108 V HN 0.305 nan 8.190 nan 0.000 0.447 109 R N 0.130 120.333 120.500 -0.495 0.000 2.094 109 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 109 R C 2.570 178.831 176.300 -0.065 0.000 1.137 109 R CA 2.134 58.033 56.100 -0.335 0.000 0.943 109 R CB -0.440 29.799 30.300 -0.100 0.000 0.850 109 R HN 0.546 nan 8.270 nan 0.000 0.433 110 S N 0.565 116.233 115.700 -0.052 0.000 2.368 110 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 110 S C 1.754 176.444 174.600 0.149 0.000 1.044 110 S CA 1.802 60.040 58.200 0.064 0.000 1.062 110 S CB -0.261 62.988 63.200 0.081 0.000 0.931 110 S HN 0.509 nan 8.310 nan 0.000 0.440 111 M N -0.120 119.588 119.600 0.181 0.000 2.502 111 M HA 0.190 4.670 4.480 -0.000 0.000 0.243 111 M C 1.486 177.933 176.300 0.244 0.000 1.130 111 M CA 0.672 56.113 55.300 0.235 0.000 1.055 111 M CB -0.592 32.210 32.600 0.337 0.000 1.457 111 M HN 0.264 nan 8.290 nan 0.000 0.488 112 F N 2.883 122.874 119.950 0.068 0.000 2.046 112 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 112 F C -0.877 174.986 175.800 0.104 0.000 1.123 112 F CA 2.459 60.507 58.000 0.079 0.000 1.199 112 F CB -1.494 37.446 39.000 -0.100 0.000 0.972 112 F HN 0.182 nan 8.300 nan 0.000 0.474 113 P HA -0.156 nan 4.420 nan 0.000 0.216 113 P C 1.634 178.948 177.300 0.024 0.000 1.153 113 P CA 2.234 65.395 63.100 0.101 0.000 0.858 113 P CB -0.609 31.198 31.700 0.179 0.000 0.789 114 G N -1.358 107.479 108.800 0.063 0.000 2.422 114 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.218 114 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.218 114 G C 1.388 176.291 174.900 0.005 0.000 1.140 114 G CA 0.239 45.365 45.100 0.042 0.000 0.775 114 G HN 0.210 nan 8.290 nan 0.000 0.545 115 F N 1.265 121.143 119.950 -0.120 0.000 2.084 115 F HA -0.051 4.476 4.527 -0.000 0.000 0.296 115 F C 2.652 178.328 175.800 -0.206 0.000 1.111 115 F CA 1.369 59.282 58.000 -0.145 0.000 1.224 115 F CB -0.380 38.551 39.000 -0.114 0.000 0.991 115 F HN -0.007 nan 8.300 nan 0.000 0.471 116 V N 0.803 120.458 119.914 -0.431 0.000 2.287 116 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 116 V C 2.769 178.694 176.094 -0.282 0.000 1.053 116 V CA 1.950 64.004 62.300 -0.410 0.000 1.027 116 V CB -1.553 30.075 31.823 -0.325 0.000 0.646 116 V HN 0.516 nan 8.190 nan 0.000 0.447 117 A N 0.351 123.065 122.820 -0.177 0.000 1.972 117 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 117 A C 2.484 179.984 177.584 -0.140 0.000 1.169 117 A CA 2.065 54.038 52.037 -0.106 0.000 0.635 117 A CB -0.701 18.273 19.000 -0.044 0.000 0.810 117 A HN 0.710 nan 8.150 nan 0.000 0.446 118 S N -0.891 114.682 115.700 -0.211 0.000 2.507 118 S HA -0.021 4.449 4.470 -0.000 0.000 0.235 118 S C 1.471 175.933 174.600 -0.230 0.000 0.988 118 S CA 1.311 59.387 58.200 -0.207 0.000 0.944 118 S CB -0.282 62.773 63.200 -0.243 0.000 0.762 118 S HN 0.242 nan 8.310 nan 0.000 0.526 119 V N 0.422 120.171 119.914 -0.276 0.000 2.672 119 V HA 0.619 4.739 4.120 -0.000 0.000 0.242 119 V C 0.932 176.948 176.094 -0.130 0.000 1.059 119 V CA 0.788 62.955 62.300 -0.222 0.000 1.081 119 V CB -0.111 31.545 31.823 -0.279 0.000 0.752 119 V HN 0.758 nan 8.190 nan 0.000 0.472 120 A N -0.451 122.304 122.820 -0.107 0.000 2.573 120 A HA 0.745 5.065 4.320 -0.000 0.000 0.299 120 A C -0.535 177.030 177.584 -0.031 0.000 1.060 120 A CA -0.013 51.991 52.037 -0.055 0.000 0.736 120 A CB 0.643 19.621 19.000 -0.035 0.000 1.280 120 A HN 0.684 nan 8.150 nan 0.000 0.401 121 A N 3.510 126.322 122.820 -0.013 0.000 2.548 121 A HA 0.564 4.884 4.320 -0.000 0.000 0.247 121 A C -1.786 175.818 177.584 0.034 0.000 1.067 121 A CA -0.326 51.715 52.037 0.007 0.000 0.757 121 A CB -0.787 18.219 19.000 0.011 0.000 0.996 121 A HN 0.599 nan 8.150 nan 0.000 0.504 122 P HA 0.429 nan 4.420 nan 0.000 0.276 122 P C -2.661 174.693 177.300 0.090 0.000 1.252 122 P CA -1.431 61.730 63.100 0.102 0.000 0.802 122 P CB -0.277 31.515 31.700 0.154 0.000 1.035 123 P HA 0.195 nan 4.420 nan 0.000 0.274 123 P C -0.457 176.886 177.300 0.072 0.000 1.231 123 P CA -0.318 62.824 63.100 0.070 0.000 0.790 123 P CB 0.179 31.917 31.700 0.063 0.000 0.951 124 A N 1.516 124.367 122.820 0.053 0.000 2.561 124 A HA 0.380 4.700 4.320 -0.000 0.000 0.234 124 A C 1.534 179.147 177.584 0.048 0.000 1.055 124 A CA 0.891 52.958 52.037 0.050 0.000 0.756 124 A CB -1.362 17.659 19.000 0.035 0.000 0.986 124 A HN 0.947 nan 8.150 nan 0.000 0.505 125 G N 0.675 109.507 108.800 0.055 0.000 2.253 125 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.251 125 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.251 125 G C 1.278 176.209 174.900 0.053 0.000 0.998 125 G CA 1.193 46.318 45.100 0.042 0.000 0.621 125 G HN 1.997 nan 8.290 nan 0.000 0.524 126 A N 0.394 123.271 122.820 0.096 0.000 1.930 126 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 126 A C 1.948 179.691 177.584 0.265 0.000 1.175 126 A CA 2.250 54.372 52.037 0.141 0.000 0.627 126 A CB -0.376 18.765 19.000 0.235 0.000 0.815 126 A HN 0.385 nan 8.150 nan 0.000 0.443 127 D N 0.365 120.928 120.400 0.270 0.000 2.123 127 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 127 D C 2.172 178.630 176.300 0.263 0.000 0.992 127 D CA 1.616 55.810 54.000 0.323 0.000 0.833 127 D CB -0.398 40.535 40.800 0.222 0.000 0.954 127 D HN 0.434 nan 8.370 nan 0.000 0.455 128 A N 0.817 123.724 122.820 0.145 0.000 1.969 128 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 128 A C 2.293 179.898 177.584 0.035 0.000 1.169 128 A CA 1.850 53.940 52.037 0.090 0.000 0.635 128 A CB -0.567 18.463 19.000 0.050 0.000 0.810 128 A HN 0.222 nan 8.150 nan 0.000 0.445 129 A N -0.985 121.810 122.820 -0.041 0.000 1.908 129 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 129 A C 1.988 179.399 177.584 -0.288 0.000 1.181 129 A CA 1.413 53.321 52.037 -0.216 0.000 0.627 129 A CB -0.905 17.891 19.000 -0.340 0.000 0.818 129 A HN 0.753 nan 8.150 nan 0.000 0.445 130 W N 0.393 121.699 121.300 0.011 0.000 2.381 130 W HA -0.127 4.533 4.660 -0.000 0.000 0.301 130 W C 2.948 179.514 176.519 0.077 0.000 1.205 130 W CA 1.937 59.290 57.345 0.013 0.000 1.285 130 W CB -0.640 28.982 29.460 0.270 0.000 1.133 130 W HN 0.492 nan 8.180 nan 0.000 0.521 131 T N -1.230 113.536 114.554 0.353 0.000 2.788 131 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 131 T C 1.802 176.574 174.700 0.121 0.000 1.044 131 T CA 1.435 63.693 62.100 0.263 0.000 1.139 131 T CB -0.370 68.616 68.868 0.196 0.000 0.867 131 T HN 0.059 nan 8.240 nan 0.000 0.454 132 K N 0.177 120.591 120.400 0.022 0.000 2.026 132 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 132 K C 2.327 178.844 176.600 -0.138 0.000 1.048 132 K CA 1.358 57.610 56.287 -0.059 0.000 0.929 132 K CB -0.430 32.016 32.500 -0.090 0.000 0.713 132 K HN 0.352 nan 8.250 nan 0.000 0.439 133 L N 0.712 121.790 121.223 -0.242 0.000 2.046 133 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 133 L C 1.926 178.499 176.870 -0.495 0.000 1.077 133 L CA 1.647 56.225 54.840 -0.438 0.000 0.747 133 L CB -0.550 41.113 42.059 -0.661 0.000 0.896 133 L HN 0.128 nan 8.230 nan 0.000 0.432 134 F N -0.569 119.271 119.950 -0.185 0.000 2.259 134 F HA -0.029 4.497 4.527 -0.000 0.000 0.298 134 F C 2.370 178.073 175.800 -0.160 0.000 1.088 134 F CA 0.879 58.763 58.000 -0.193 0.000 1.358 134 F CB -0.857 38.089 39.000 -0.091 0.000 1.040 134 F HN 0.215 nan 8.300 nan 0.000 0.505 135 G N 0.537 109.357 108.800 0.033 0.000 2.459 135 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.217 135 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.217 135 G C 1.681 176.538 174.900 -0.070 0.000 1.183 135 G CA 0.860 45.958 45.100 -0.004 0.000 0.776 135 G HN 0.293 nan 8.290 nan 0.000 0.552 136 L N 0.000 121.140 121.223 -0.139 0.000 2.127 136 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 136 L C 2.814 179.565 176.870 -0.200 0.000 1.089 136 L CA 0.653 55.392 54.840 -0.167 0.000 0.757 136 L CB -0.290 41.646 42.059 -0.205 0.000 0.899 136 L HN 0.248 nan 8.230 nan 0.000 0.434 137 I N -0.598 119.804 120.570 -0.280 0.000 2.333 137 I HA -0.250 3.919 4.170 -0.000 0.000 0.246 137 I C 2.350 178.331 176.117 -0.227 0.000 1.106 137 I CA 1.100 62.181 61.300 -0.365 0.000 1.411 137 I CB -0.048 37.599 38.000 -0.589 0.000 1.082 137 I HN 0.127 nan 8.210 nan 0.000 0.420 138 I N 0.742 121.248 120.570 -0.107 0.000 2.179 138 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 138 I C 2.067 178.166 176.117 -0.031 0.000 1.088 138 I CA 1.423 62.708 61.300 -0.026 0.000 1.357 138 I CB -0.512 37.509 38.000 0.036 0.000 1.051 138 I HN 0.222 nan 8.210 nan 0.000 0.409 139 D N 1.132 121.508 120.400 -0.040 0.000 2.123 139 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 139 D C 2.228 178.511 176.300 -0.029 0.000 0.992 139 D CA 1.627 55.610 54.000 -0.029 0.000 0.833 139 D CB -0.215 40.564 40.800 -0.035 0.000 0.954 139 D HN 0.371 nan 8.370 nan 0.000 0.455 140 A N 0.245 123.037 122.820 -0.046 0.000 2.019 140 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 140 A C 2.342 179.923 177.584 -0.006 0.000 1.164 140 A CA 0.776 52.800 52.037 -0.021 0.000 0.644 140 A CB -0.593 18.400 19.000 -0.010 0.000 0.805 140 A HN 0.204 nan 8.150 nan 0.000 0.449 141 L N -0.639 120.571 121.223 -0.021 0.000 2.072 141 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 141 L C 2.459 179.339 176.870 0.016 0.000 1.079 141 L CA 1.301 56.141 54.840 0.000 0.000 0.752 141 L CB -0.284 41.777 42.059 0.003 0.000 0.906 141 L HN 0.269 nan 8.230 nan 0.000 0.436 142 K N -0.036 120.371 120.400 0.013 0.000 2.211 142 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 142 K C 2.072 178.679 176.600 0.011 0.000 1.050 142 K CA 1.296 57.593 56.287 0.016 0.000 0.945 142 K CB -0.149 32.358 32.500 0.013 0.000 0.732 142 K HN 0.297 nan 8.250 nan 0.000 0.451 143 A N 1.270 124.093 122.820 0.006 0.000 1.975 143 A HA 0.087 4.407 4.320 -0.000 0.000 0.215 143 A C 2.161 179.749 177.584 0.007 0.000 1.170 143 A CA 1.148 53.188 52.037 0.005 0.000 0.656 143 A CB -0.189 18.812 19.000 0.001 0.000 0.821 143 A HN 0.254 nan 8.150 nan 0.000 0.449 144 A N -1.525 121.301 122.820 0.010 0.000 2.252 144 A HA 0.406 4.726 4.320 -0.000 0.000 0.207 144 A C 1.669 179.259 177.584 0.009 0.000 1.194 144 A CA 1.245 53.288 52.037 0.009 0.000 0.809 144 A CB -0.923 18.084 19.000 0.013 0.000 0.814 144 A HN 1.768 nan 8.150 nan 0.000 0.482 145 G N -3.055 105.752 108.800 0.013 0.000 2.179 145 G HA2 0.218 4.178 3.960 -0.000 0.000 0.220 145 G HA3 0.218 4.178 3.960 -0.000 0.000 0.220 145 G C 0.274 175.189 174.900 0.025 0.000 0.990 145 G CA 0.313 45.423 45.100 0.015 0.000 0.646 145 G HN 1.720 nan 8.290 nan 0.000 0.517 146 A N 0.000 122.840 122.820 0.033 0.000 2.254 146 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 146 A CA 0.000 52.066 52.037 0.048 0.000 0.836 146 A CB 0.000 19.035 19.000 0.058 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486