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 2hra_1_A DATA FIRST_RESID 19 DATA SEQUENCE MPSTLTINGK APIVAYAELI AARIVNALAP NSIAIKLVDD KKAPAAKLDD DATA SEQUENCE ATEDVFNKIT SKFAAIFDNG DKEQVAKWVN LAQKELVIKN FAKLSQSLET DATA SEQUENCE LDSQLNLRTF ILGGLKYSAA DVACWGALRS NGMCGSIIKN KVDVNVSRWY DATA SEQUENCE TLLEMDPIFG EAHDFLSKSL LELKKSANVG 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.325 176.300 0.041 0.000 1.140 19 M CA 0.000 55.316 55.300 0.027 0.000 0.988 19 M CB 0.000 32.613 32.600 0.021 0.000 1.302 20 P HA 0.403 nan 4.420 nan 0.000 0.272 20 P C -0.618 176.731 177.300 0.082 0.000 1.230 20 P CA -0.269 62.873 63.100 0.070 0.000 0.788 20 P CB 0.483 32.212 31.700 0.049 0.000 0.949 21 S N -0.177 115.602 115.700 0.133 0.000 2.593 21 S HA 0.287 4.757 4.470 0.000 0.000 0.269 21 S C 0.159 174.816 174.600 0.095 0.000 1.334 21 S CA -0.093 58.182 58.200 0.125 0.000 1.015 21 S CB 0.153 63.479 63.200 0.210 0.000 0.912 21 S HN 0.528 nan 8.310 nan 0.000 0.541 22 T N 2.486 117.084 114.554 0.074 0.000 2.797 22 T HA 0.473 4.823 4.350 0.000 0.000 0.279 22 T C -0.948 173.789 174.700 0.062 0.000 0.991 22 T CA -0.461 61.675 62.100 0.059 0.000 0.979 22 T CB 0.978 69.872 68.868 0.043 0.000 0.943 22 T HN 0.316 nan 8.240 nan 0.000 0.444 23 L N 3.928 125.186 121.223 0.058 0.000 2.294 23 L HA 0.506 4.846 4.340 0.000 0.000 0.283 23 L C -0.130 176.770 176.870 0.050 0.000 1.015 23 L CA -0.065 54.809 54.840 0.056 0.000 0.831 23 L CB 1.037 43.129 42.059 0.055 0.000 1.217 23 L HN 0.600 nan 8.230 nan 0.000 0.420 24 T N 6.179 120.758 114.554 0.043 0.000 2.817 24 T HA 0.551 4.901 4.350 0.000 0.000 0.293 24 T C -0.072 174.648 174.700 0.032 0.000 0.964 24 T CA -0.195 61.926 62.100 0.035 0.000 1.085 24 T CB 0.720 69.604 68.868 0.026 0.000 0.921 24 T HN 0.307 nan 8.240 nan 0.000 0.502 25 I N 3.616 124.203 120.570 0.029 0.000 2.465 25 I HA 0.347 4.517 4.170 0.000 0.000 0.291 25 I C -0.080 176.032 176.117 -0.008 0.000 1.014 25 I CA -0.895 60.413 61.300 0.012 0.000 1.093 25 I CB 1.848 39.865 38.000 0.029 0.000 1.267 25 I HN 0.538 nan 8.210 nan 0.000 0.431 26 N N 4.046 122.733 118.700 -0.022 0.000 2.437 26 N HA 0.306 5.046 4.740 0.000 0.000 0.259 26 N C 0.889 176.375 175.510 -0.041 0.000 0.983 26 N CA -0.223 52.812 53.050 -0.024 0.000 0.937 26 N CB 1.855 40.332 38.487 -0.016 0.000 1.122 26 N HN 0.782 nan 8.380 nan 0.000 0.499 27 G N 2.515 111.293 108.800 -0.037 0.000 2.744 27 G HA2 -0.087 3.873 3.960 0.000 0.000 0.211 27 G HA3 -0.087 3.873 3.960 0.000 0.000 0.211 27 G C 0.984 175.874 174.900 -0.017 0.000 1.143 27 G CA 0.343 45.420 45.100 -0.037 0.000 0.788 27 G HN 0.559 nan 8.290 nan 0.000 0.534 28 K N 0.134 120.527 120.400 -0.013 0.000 2.358 28 K HA 0.421 4.741 4.320 0.000 0.000 0.200 28 K C 0.978 177.578 176.600 -0.001 0.000 1.030 28 K CA -0.258 56.028 56.287 -0.002 0.000 1.097 28 K CB 0.748 33.247 32.500 -0.000 0.000 0.862 28 K HN 0.202 nan 8.250 nan 0.000 0.534 29 A N 2.404 125.218 122.820 -0.009 0.000 2.548 29 A HA 0.084 4.404 4.320 0.000 0.000 0.247 29 A C -1.523 176.063 177.584 0.004 0.000 1.067 29 A CA -0.955 51.078 52.037 -0.007 0.000 0.757 29 A CB 0.037 19.025 19.000 -0.021 0.000 0.996 29 A HN 0.070 nan 8.150 nan 0.000 0.504 30 P HA -0.029 nan 4.420 nan 0.000 0.221 30 P C 0.066 177.384 177.300 0.031 0.000 1.150 30 P CA 1.184 64.298 63.100 0.022 0.000 0.800 30 P CB 0.033 31.745 31.700 0.020 0.000 0.787 31 I N 0.207 120.792 120.570 0.025 0.000 2.437 31 I HA 0.165 4.335 4.170 0.000 0.000 0.279 31 I C -0.067 176.056 176.117 0.010 0.000 1.028 31 I CA -1.113 60.209 61.300 0.037 0.000 1.142 31 I CB 2.085 40.107 38.000 0.037 0.000 1.266 31 I HN -0.375 nan 8.210 nan 0.000 0.461 32 V N 4.950 124.857 119.914 -0.013 0.000 2.655 32 V HA 0.065 4.185 4.120 0.000 0.000 0.300 32 V C 1.232 177.204 176.094 -0.203 0.000 1.044 32 V CA -0.224 61.966 62.300 -0.184 0.000 1.095 32 V CB 1.348 32.923 31.823 -0.412 0.000 0.952 32 V HN 0.869 nan 8.190 nan 0.000 0.485 33 A N 4.281 126.988 122.820 -0.188 0.000 3.029 33 A HA 0.205 4.525 4.320 0.000 0.000 0.251 33 A C 0.891 178.447 177.584 -0.046 0.000 1.749 33 A CA -0.072 51.925 52.037 -0.066 0.000 1.386 33 A CB -0.940 18.050 19.000 -0.017 0.000 1.043 33 A HN 0.909 nan 8.150 nan 0.000 0.638 34 Y N 0.391 120.754 120.300 0.106 0.000 2.181 34 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 34 Y C 2.655 178.624 175.900 0.115 0.000 1.146 34 Y CA 1.647 59.829 58.100 0.137 0.000 1.164 34 Y CB -0.136 38.440 38.460 0.192 0.000 0.982 34 Y HN 0.581 nan 8.280 nan 0.000 0.515 35 A N 0.310 123.268 122.820 0.230 0.000 1.908 35 A HA -0.243 4.077 4.320 0.000 0.000 0.218 35 A C 1.925 179.677 177.584 0.279 0.000 1.181 35 A CA 2.095 54.221 52.037 0.148 0.000 0.627 35 A CB -0.596 18.320 19.000 -0.141 0.000 0.818 35 A HN 0.423 nan 8.150 nan 0.000 0.445 36 E N -0.565 119.794 120.200 0.266 0.000 2.047 36 E HA -0.139 4.211 4.350 0.000 0.000 0.191 36 E C 1.917 178.596 176.600 0.131 0.000 0.987 36 E CA 1.166 57.715 56.400 0.249 0.000 0.799 36 E CB -0.383 29.419 29.700 0.170 0.000 0.752 36 E HN 0.510 nan 8.360 nan 0.000 0.449 37 L N 0.558 121.841 121.223 0.099 0.000 2.046 37 L HA -0.121 4.219 4.340 0.000 0.000 0.208 37 L C 1.935 178.798 176.870 -0.010 0.000 1.077 37 L CA 1.602 56.474 54.840 0.054 0.000 0.747 37 L CB -0.230 41.884 42.059 0.091 0.000 0.896 37 L HN 0.156 nan 8.230 nan 0.000 0.432 38 I N -0.565 119.994 120.570 -0.018 0.000 2.252 38 I HA -0.246 3.924 4.170 0.000 0.000 0.245 38 I C 2.616 178.651 176.117 -0.137 0.000 1.102 38 I CA 0.981 62.154 61.300 -0.213 0.000 1.385 38 I CB -0.667 37.053 38.000 -0.468 0.000 1.064 38 I HN 0.359 nan 8.210 nan 0.000 0.414 39 A N 0.991 123.831 122.820 0.033 0.000 1.892 39 A HA -0.272 4.048 4.320 0.000 0.000 0.218 39 A C 2.532 180.184 177.584 0.113 0.000 1.188 39 A CA 2.280 54.408 52.037 0.152 0.000 0.631 39 A CB -0.910 18.084 19.000 -0.010 0.000 0.822 39 A HN 0.452 nan 8.150 nan 0.000 0.447 40 A N -0.548 122.266 122.820 -0.010 0.000 1.930 40 A HA -0.113 4.207 4.320 0.000 0.000 0.217 40 A C 2.210 179.701 177.584 -0.156 0.000 1.175 40 A CA 1.458 53.436 52.037 -0.098 0.000 0.627 40 A CB -0.414 18.540 19.000 -0.077 0.000 0.815 40 A HN 0.561 nan 8.150 nan 0.000 0.443 41 R N -0.440 119.961 120.500 -0.166 0.000 2.096 41 R HA -0.027 4.313 4.340 0.000 0.000 0.235 41 R C 1.896 178.093 176.300 -0.172 0.000 1.127 41 R CA 1.547 57.521 56.100 -0.209 0.000 0.968 41 R CB -0.478 29.670 30.300 -0.254 0.000 0.861 41 R HN 0.574 nan 8.270 nan 0.000 0.440 42 I N -0.026 120.467 120.570 -0.128 0.000 2.202 42 I HA -0.261 3.909 4.170 0.000 0.000 0.242 42 I C 2.187 178.185 176.117 -0.198 0.000 1.091 42 I CA 1.106 62.342 61.300 -0.107 0.000 1.368 42 I CB -0.282 37.719 38.000 0.002 0.000 1.058 42 I HN -0.034 nan 8.210 nan 0.000 0.410 43 V N 1.306 121.081 119.914 -0.232 0.000 2.255 43 V HA -0.297 3.823 4.120 0.000 0.000 0.247 43 V C 2.126 178.043 176.094 -0.296 0.000 1.051 43 V CA 2.077 64.164 62.300 -0.355 0.000 1.018 43 V CB -0.807 30.676 31.823 -0.566 0.000 0.641 43 V HN 0.466 nan 8.190 nan 0.000 0.445 44 N N 0.190 118.738 118.700 -0.253 0.000 2.331 44 N HA -0.050 4.690 4.740 0.000 0.000 0.180 44 N C 1.845 177.265 175.510 -0.150 0.000 1.019 44 N CA 1.375 54.310 53.050 -0.192 0.000 0.881 44 N CB -0.389 37.995 38.487 -0.172 0.000 0.972 44 N HN 0.499 nan 8.380 nan 0.000 0.435 45 A N 0.963 123.693 122.820 -0.149 0.000 1.908 45 A HA -0.057 4.263 4.320 0.000 0.000 0.218 45 A C 2.116 179.633 177.584 -0.112 0.000 1.181 45 A CA 1.048 53.015 52.037 -0.118 0.000 0.627 45 A CB -0.476 18.461 19.000 -0.105 0.000 0.818 45 A HN 0.245 nan 8.150 nan 0.000 0.445 46 L N -2.278 118.862 121.223 -0.137 0.000 2.554 46 L HA 0.340 4.680 4.340 0.000 0.000 0.225 46 L C 0.827 177.631 176.870 -0.111 0.000 1.104 46 L CA 0.492 55.256 54.840 -0.128 0.000 0.866 46 L CB 0.198 42.160 42.059 -0.162 0.000 1.047 46 L HN 0.363 nan 8.230 nan 0.000 0.468 47 A N 0.702 123.450 122.820 -0.119 0.000 3.124 47 A HA 0.451 4.771 4.320 0.000 0.000 0.295 47 A C -2.683 174.846 177.584 -0.092 0.000 1.199 47 A CA -0.841 51.143 52.037 -0.089 0.000 0.845 47 A CB -0.000 18.952 19.000 -0.079 0.000 1.381 47 A HN -0.192 nan 8.150 nan 0.000 0.537 48 P HA -0.018 nan 4.420 nan 0.000 0.265 48 P C 0.517 177.786 177.300 -0.052 0.000 1.187 48 P CA 0.680 63.738 63.100 -0.069 0.000 0.766 48 P CB 0.374 32.042 31.700 -0.053 0.000 0.820 49 N N 0.410 119.078 118.700 -0.054 0.000 2.776 49 N HA -0.174 4.566 4.740 0.000 0.000 0.250 49 N C 0.371 175.870 175.510 -0.018 0.000 1.112 49 N CA 0.392 53.423 53.050 -0.030 0.000 0.733 49 N CB -0.910 37.570 38.487 -0.013 0.000 1.097 49 N HN 0.270 nan 8.380 nan 0.000 0.558 50 S N -0.290 115.376 115.700 -0.056 0.000 2.425 50 S HA 0.254 4.724 4.470 0.000 0.000 0.225 50 S C 0.727 175.335 174.600 0.014 0.000 1.024 50 S CA 0.468 58.656 58.200 -0.021 0.000 0.951 50 S CB 0.466 63.570 63.200 -0.160 0.000 0.796 50 S HN 0.381 nan 8.310 nan 0.000 0.498 51 I N 0.837 121.366 120.570 -0.069 0.000 2.534 51 I HA 0.461 4.631 4.170 0.000 0.000 0.288 51 I C -0.732 175.376 176.117 -0.016 0.000 1.077 51 I CA -0.780 60.507 61.300 -0.021 0.000 1.051 51 I CB 1.945 39.888 38.000 -0.095 0.000 1.234 51 I HN -0.009 nan 8.210 nan 0.000 0.425 52 A N 7.537 130.369 122.820 0.021 0.000 2.289 52 A HA 0.744 5.064 4.320 0.000 0.000 0.298 52 A C -0.413 177.194 177.584 0.038 0.000 1.208 52 A CA -0.344 51.708 52.037 0.025 0.000 0.845 52 A CB 0.301 19.320 19.000 0.032 0.000 1.125 52 A HN 0.676 nan 8.150 nan 0.000 0.517 53 I N 2.524 123.126 120.570 0.054 0.000 2.365 53 I HA 0.328 4.498 4.170 0.000 0.000 0.291 53 I C 0.441 176.612 176.117 0.090 0.000 1.004 53 I CA -0.194 61.158 61.300 0.086 0.000 1.311 53 I CB 1.293 39.381 38.000 0.146 0.000 1.401 53 I HN 0.615 nan 8.210 nan 0.000 0.491 54 K N 7.284 127.726 120.400 0.070 0.000 2.371 54 K HA 0.650 4.970 4.320 0.000 0.000 0.251 54 K C -1.636 174.986 176.600 0.036 0.000 0.934 54 K CA -0.677 55.637 56.287 0.046 0.000 0.798 54 K CB 1.948 34.468 32.500 0.033 0.000 1.204 54 K HN 0.523 nan 8.250 nan 0.000 0.427 55 L N 3.694 124.925 121.223 0.013 0.000 2.334 55 L HA 0.586 4.926 4.340 0.000 0.000 0.276 55 L C -0.110 176.755 176.870 -0.008 0.000 1.014 55 L CA -1.130 53.707 54.840 -0.006 0.000 0.815 55 L CB 1.692 43.730 42.059 -0.036 0.000 1.268 55 L HN 0.443 nan 8.230 nan 0.000 0.428 56 V N -1.482 118.426 119.914 -0.010 0.000 3.102 56 V HA 0.700 4.820 4.120 0.000 0.000 0.312 56 V C -1.486 174.598 176.094 -0.016 0.000 1.135 56 V CA -0.555 61.739 62.300 -0.010 0.000 1.022 56 V CB 2.318 34.139 31.823 -0.003 0.000 1.056 56 V HN 0.754 nan 8.190 nan 0.000 0.436 57 D N 1.063 121.455 120.400 -0.014 0.000 2.586 57 D HA 0.488 5.128 4.640 0.000 0.000 0.254 57 D C -1.621 174.674 176.300 -0.009 0.000 1.248 57 D CA 0.216 54.207 54.000 -0.015 0.000 0.843 57 D CB 0.436 41.224 40.800 -0.019 0.000 1.332 57 D HN 0.897 nan 8.370 nan 0.000 0.523 58 D N 1.246 121.642 120.400 -0.006 0.000 2.738 58 D HA 0.092 4.732 4.640 0.000 0.000 0.218 58 D C 0.270 176.570 176.300 -0.001 0.000 1.345 58 D CA -0.438 53.560 54.000 -0.003 0.000 0.943 58 D CB 1.562 42.361 40.800 -0.002 0.000 1.514 58 D HN 0.062 nan 8.370 nan 0.000 0.585 59 K N 2.180 122.581 120.400 0.001 0.000 2.362 59 K HA 0.002 4.322 4.320 0.000 0.000 0.200 59 K C 0.318 176.920 176.600 0.003 0.000 1.046 59 K CA 0.638 56.926 56.287 0.003 0.000 0.952 59 K CB 0.263 32.766 32.500 0.005 0.000 0.753 59 K HN 0.235 nan 8.250 nan 0.000 0.466 60 K N 0.805 121.207 120.400 0.003 0.000 2.994 60 K HA 0.203 4.523 4.320 0.000 0.000 0.231 60 K C -0.734 175.868 176.600 0.004 0.000 1.174 60 K CA -0.391 55.898 56.287 0.004 0.000 1.221 60 K CB 1.067 33.569 32.500 0.003 0.000 1.166 60 K HN 0.057 nan 8.250 nan 0.000 0.453 61 A N 1.150 123.972 122.820 0.004 0.000 2.539 61 A HA 0.582 4.902 4.320 0.000 0.000 0.296 61 A C -2.791 174.796 177.584 0.005 0.000 1.073 61 A CA -1.739 50.301 52.037 0.004 0.000 0.700 61 A CB 0.876 19.877 19.000 0.003 0.000 1.296 61 A HN 0.010 nan 8.150 nan 0.000 0.405 62 P HA 0.176 nan 4.420 nan 0.000 0.266 62 P C 0.982 178.287 177.300 0.007 0.000 1.186 62 P CA 0.778 63.884 63.100 0.010 0.000 0.767 62 P CB 0.631 32.340 31.700 0.014 0.000 0.820 63 A N 1.883 124.707 122.820 0.007 0.000 1.972 63 A HA 0.264 4.584 4.320 0.000 0.000 0.219 63 A C 0.957 178.543 177.584 0.002 0.000 1.169 63 A CA 1.916 53.953 52.037 -0.000 0.000 0.635 63 A CB -0.605 18.395 19.000 0.001 0.000 0.810 63 A HN 0.715 nan 8.150 nan 0.000 0.446 64 A N -1.774 121.056 122.820 0.017 0.000 2.605 64 A HA 0.664 4.984 4.320 0.000 0.000 0.294 64 A C -0.755 176.848 177.584 0.032 0.000 1.062 64 A CA -0.528 51.525 52.037 0.026 0.000 0.682 64 A CB 1.003 20.027 19.000 0.039 0.000 1.278 64 A HN 0.155 nan 8.150 nan 0.000 0.410 65 K N 0.897 121.317 120.400 0.035 0.000 2.535 65 K HA 0.537 4.857 4.320 0.000 0.000 0.251 65 K C -2.227 174.398 176.600 0.041 0.000 0.942 65 K CA -0.681 55.626 56.287 0.034 0.000 0.798 65 K CB 1.839 34.355 32.500 0.026 0.000 1.267 65 K HN 0.675 nan 8.250 nan 0.000 0.434 66 L N 5.191 126.439 121.223 0.042 0.000 2.276 66 L HA 0.312 4.652 4.340 0.000 0.000 0.286 66 L C -0.006 176.887 176.870 0.038 0.000 1.024 66 L CA 0.747 55.617 54.840 0.050 0.000 0.826 66 L CB 0.399 42.491 42.059 0.055 0.000 1.211 66 L HN 0.868 nan 8.230 nan 0.000 0.422 67 D N 2.221 122.645 120.400 0.040 0.000 4.134 67 D HA -0.305 4.335 4.640 0.000 0.000 0.141 67 D C 0.195 176.509 176.300 0.022 0.000 0.779 67 D CA 1.992 56.010 54.000 0.029 0.000 1.126 67 D CB -0.278 40.535 40.800 0.023 0.000 0.523 67 D HN 0.678 nan 8.370 nan 0.000 0.513 68 D N 1.035 121.445 120.400 0.016 0.000 2.369 68 D HA 0.383 5.023 4.640 0.000 0.000 0.211 68 D C 0.171 176.480 176.300 0.014 0.000 1.077 68 D CA 0.526 54.535 54.000 0.014 0.000 0.842 68 D CB 0.218 41.023 40.800 0.010 0.000 0.947 68 D HN 0.389 nan 8.370 nan 0.000 0.509 69 A N 0.887 123.717 122.820 0.016 0.000 2.354 69 A HA 0.369 4.689 4.320 0.000 0.000 0.281 69 A C 1.331 178.928 177.584 0.022 0.000 1.174 69 A CA -0.160 51.887 52.037 0.016 0.000 0.828 69 A CB 0.298 19.306 19.000 0.014 0.000 1.099 69 A HN 0.111 nan 8.150 nan 0.000 0.516 70 T N -0.386 114.181 114.554 0.021 0.000 3.022 70 T HA 0.180 4.530 4.350 0.000 0.000 0.250 70 T C 0.455 175.171 174.700 0.027 0.000 1.060 70 T CA 0.450 62.564 62.100 0.024 0.000 1.013 70 T CB -0.086 68.793 68.868 0.019 0.000 0.982 70 T HN 0.718 nan 8.240 nan 0.000 0.508 71 E N 1.365 121.581 120.200 0.026 0.000 2.191 71 E HA 0.303 4.653 4.350 0.000 0.000 0.278 71 E C -0.839 175.782 176.600 0.036 0.000 0.972 71 E CA -0.475 55.942 56.400 0.028 0.000 0.804 71 E CB 0.669 30.382 29.700 0.021 0.000 1.110 71 E HN 0.055 nan 8.360 nan 0.000 0.394 72 D N 2.900 123.328 120.400 0.047 0.000 2.699 72 D HA -0.160 4.480 4.640 0.000 0.000 0.239 72 D C 0.512 176.855 176.300 0.073 0.000 1.136 72 D CA 0.782 54.820 54.000 0.063 0.000 0.668 72 D CB -0.961 39.866 40.800 0.046 0.000 1.060 72 D HN 0.293 nan 8.370 nan 0.000 0.429 73 V N -0.173 119.793 119.914 0.086 0.000 2.295 73 V HA -0.229 3.891 4.120 0.000 0.000 0.246 73 V C 2.130 178.284 176.094 0.101 0.000 1.049 73 V CA 2.071 64.421 62.300 0.082 0.000 1.024 73 V CB -0.641 31.232 31.823 0.084 0.000 0.648 73 V HN 0.489 nan 8.190 nan 0.000 0.447 74 F N 1.976 121.926 119.950 -0.000 0.000 2.043 74 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 74 F C 2.410 178.180 175.800 -0.049 0.000 1.121 74 F CA 2.254 60.239 58.000 -0.024 0.000 1.199 74 F CB -0.521 38.470 39.000 -0.015 0.000 0.968 74 F HN 0.180 nan 8.300 nan 0.000 0.478 75 N N 0.543 119.270 118.700 0.044 0.000 2.223 75 N HA -0.153 4.587 4.740 0.000 0.000 0.185 75 N C 1.742 177.184 175.510 -0.112 0.000 1.016 75 N CA 1.231 54.239 53.050 -0.069 0.000 0.863 75 N CB -0.310 38.207 38.487 0.051 0.000 0.983 75 N HN 0.450 nan 8.380 nan 0.000 0.429 76 K N 0.580 120.944 120.400 -0.060 0.000 2.097 76 K HA 0.030 4.350 4.320 0.000 0.000 0.205 76 K C 2.041 178.602 176.600 -0.065 0.000 1.050 76 K CA 0.661 56.918 56.287 -0.051 0.000 0.938 76 K CB -0.010 32.481 32.500 -0.014 0.000 0.718 76 K HN 0.162 nan 8.250 nan 0.000 0.442 77 I N 0.583 121.103 120.570 -0.085 0.000 2.226 77 I HA -0.257 3.913 4.170 0.000 0.000 0.245 77 I C 2.326 178.458 176.117 0.024 0.000 1.100 77 I CA 1.199 62.515 61.300 0.028 0.000 1.374 77 I CB -0.391 37.575 38.000 -0.057 0.000 1.057 77 I HN 0.128 nan 8.210 nan 0.000 0.413 78 T N -0.610 113.750 114.554 -0.323 0.000 2.777 78 T HA -0.171 4.179 4.350 0.000 0.000 0.266 78 T C 2.112 176.780 174.700 -0.054 0.000 1.040 78 T CA 1.935 63.775 62.100 -0.434 0.000 1.141 78 T CB -0.097 68.332 68.868 -0.732 0.000 0.868 78 T HN 0.328 nan 8.240 nan 0.000 0.444 79 S N 0.022 115.678 115.700 -0.072 0.000 2.425 79 S HA 0.061 4.531 4.470 0.000 0.000 0.225 79 S C 2.034 176.596 174.600 -0.063 0.000 1.024 79 S CA 0.903 59.081 58.200 -0.036 0.000 0.951 79 S CB -0.150 63.023 63.200 -0.046 0.000 0.796 79 S HN 0.392 nan 8.310 nan 0.000 0.498 80 K N -0.361 119.960 120.400 -0.133 0.000 2.057 80 K HA 0.002 4.322 4.320 0.000 0.000 0.206 80 K C -0.175 176.135 176.600 -0.483 0.000 1.050 80 K CA 1.084 57.160 56.287 -0.351 0.000 0.935 80 K CB -0.126 32.068 32.500 -0.509 0.000 0.715 80 K HN 0.453 nan 8.250 nan 0.000 0.439 81 F N 0.222 120.219 119.950 0.078 0.000 2.883 81 F HA 0.289 4.816 4.527 -0.000 0.000 0.312 81 F C 1.069 176.958 175.800 0.147 0.000 1.246 81 F CA -0.559 57.505 58.000 0.108 0.000 1.238 81 F CB 0.649 39.736 39.000 0.144 0.000 1.195 81 F HN 0.025 nan 8.300 nan 0.000 0.526 82 A N 0.519 123.436 122.820 0.162 0.000 2.019 82 A HA -0.057 4.263 4.320 0.000 0.000 0.219 82 A C 2.448 180.094 177.584 0.104 0.000 1.164 82 A CA 1.611 53.734 52.037 0.144 0.000 0.644 82 A CB -0.578 18.461 19.000 0.065 0.000 0.805 82 A HN 0.502 nan 8.150 nan 0.000 0.449 83 A N 0.022 122.886 122.820 0.072 0.000 1.940 83 A HA -0.114 4.206 4.320 0.000 0.000 0.219 83 A C 2.094 179.662 177.584 -0.027 0.000 1.176 83 A CA 1.644 53.696 52.037 0.026 0.000 0.631 83 A CB -0.487 18.530 19.000 0.028 0.000 0.814 83 A HN 0.528 nan 8.150 nan 0.000 0.446 84 I N -2.310 118.219 120.570 -0.069 0.000 2.339 84 I HA -0.058 4.112 4.170 0.000 0.000 0.245 84 I C 0.259 176.126 176.117 -0.417 0.000 1.096 84 I CA 0.595 61.711 61.300 -0.307 0.000 1.408 84 I CB -0.185 37.514 38.000 -0.501 0.000 1.092 84 I HN 0.213 nan 8.210 nan 0.000 0.423 85 F N 2.668 122.636 119.950 0.030 0.000 2.626 85 F HA 0.053 4.580 4.527 0.000 0.000 0.353 85 F C 0.719 176.535 175.800 0.025 0.000 1.230 85 F CA -0.470 57.546 58.000 0.027 0.000 1.298 85 F CB -0.258 38.754 39.000 0.021 0.000 1.670 85 F HN 0.170 nan 8.300 nan 0.000 0.633 86 D N -0.977 119.473 120.400 0.084 0.000 2.431 86 D HA 0.010 4.650 4.640 0.000 0.000 0.213 86 D C -0.307 176.026 176.300 0.054 0.000 1.130 86 D CA -0.140 53.895 54.000 0.057 0.000 0.834 86 D CB -0.216 40.589 40.800 0.007 0.000 0.985 86 D HN 0.280 nan 8.370 nan 0.000 0.504 87 N N 0.553 119.297 118.700 0.074 0.000 2.314 87 N HA 0.510 5.250 4.740 0.000 0.000 0.294 87 N C 0.086 175.658 175.510 0.103 0.000 1.029 87 N CA -0.243 52.847 53.050 0.066 0.000 0.845 87 N CB 1.807 40.312 38.487 0.029 0.000 1.321 87 N HN 0.166 nan 8.380 nan 0.000 0.481 88 G N 1.067 109.923 108.800 0.093 0.000 3.226 88 G HA2 0.026 3.986 3.960 0.000 0.000 0.685 88 G HA3 0.026 3.986 3.960 0.000 0.000 0.685 88 G C -1.126 173.836 174.900 0.104 0.000 1.207 88 G CA -0.626 44.541 45.100 0.112 0.000 0.877 88 G HN 1.038 nan 8.290 nan 0.000 0.585 89 D N 1.599 122.058 120.400 0.098 0.000 2.493 89 D HA 0.163 4.803 4.640 0.000 0.000 0.240 89 D C 1.435 177.797 176.300 0.103 0.000 1.142 89 D CA 0.212 54.265 54.000 0.089 0.000 0.872 89 D CB 0.804 41.653 40.800 0.082 0.000 1.173 89 D HN 0.489 nan 8.370 nan 0.000 0.467 90 K N 2.436 122.888 120.400 0.087 0.000 2.097 90 K HA -0.149 4.171 4.320 0.000 0.000 0.205 90 K C 1.689 178.342 176.600 0.088 0.000 1.050 90 K CA 0.913 57.254 56.287 0.089 0.000 0.938 90 K CB 0.019 32.560 32.500 0.068 0.000 0.718 90 K HN 0.620 nan 8.250 nan 0.000 0.442 91 E N 0.908 121.152 120.200 0.074 0.000 2.058 91 E HA -0.232 4.118 4.350 0.000 0.000 0.194 91 E C 2.052 178.702 176.600 0.084 0.000 0.997 91 E CA 1.205 57.643 56.400 0.063 0.000 0.801 91 E CB 0.240 29.969 29.700 0.047 0.000 0.746 91 E HN 0.223 nan 8.360 nan 0.000 0.450 92 Q N 0.040 119.913 119.800 0.121 0.000 2.123 92 Q HA -0.085 4.255 4.340 0.000 0.000 0.199 92 Q C 2.365 178.537 176.000 0.287 0.000 0.966 92 Q CA 0.760 56.678 55.803 0.192 0.000 0.845 92 Q CB -0.118 28.747 28.738 0.212 0.000 0.907 92 Q HN 0.240 nan 8.270 nan 0.000 0.439 93 V N 1.233 121.289 119.914 0.236 0.000 2.343 93 V HA -0.260 3.860 4.120 0.000 0.000 0.247 93 V C 2.409 178.648 176.094 0.242 0.000 1.051 93 V CA 1.766 64.227 62.300 0.269 0.000 1.036 93 V CB -1.071 30.880 31.823 0.214 0.000 0.654 93 V HN 0.315 nan 8.190 nan 0.000 0.451 94 A N -0.275 122.639 122.820 0.157 0.000 1.940 94 A HA -0.271 4.049 4.320 0.000 0.000 0.219 94 A C 2.276 179.894 177.584 0.057 0.000 1.176 94 A CA 2.062 54.164 52.037 0.109 0.000 0.631 94 A CB -0.468 18.573 19.000 0.069 0.000 0.814 94 A HN 0.562 nan 8.150 nan 0.000 0.446 95 K N -1.655 118.744 120.400 -0.003 0.000 2.063 95 K HA -0.217 4.103 4.320 0.000 0.000 0.208 95 K C 1.794 178.231 176.600 -0.272 0.000 1.048 95 K CA 1.795 57.963 56.287 -0.198 0.000 0.928 95 K CB -0.262 32.012 32.500 -0.376 0.000 0.713 95 K HN 0.767 nan 8.250 nan 0.000 0.442 96 W N 0.171 121.497 121.300 0.043 0.000 2.523 96 W HA -0.043 4.617 4.660 0.000 0.000 0.278 96 W C 2.023 178.565 176.519 0.038 0.000 1.236 96 W CA -0.040 57.327 57.345 0.037 0.000 1.306 96 W CB -0.284 29.208 29.460 0.053 0.000 1.101 96 W HN -0.233 nan 8.180 nan 0.000 0.577 97 V N 1.228 121.292 119.914 0.249 0.000 2.343 97 V HA -0.327 3.793 4.120 0.000 0.000 0.247 97 V C 2.029 178.158 176.094 0.059 0.000 1.051 97 V CA 1.908 64.291 62.300 0.138 0.000 1.036 97 V CB -0.852 31.096 31.823 0.209 0.000 0.654 97 V HN 0.196 nan 8.190 nan 0.000 0.451 98 N N 0.177 118.901 118.700 0.040 0.000 2.069 98 N HA -0.164 4.576 4.740 0.000 0.000 0.191 98 N C 1.704 177.200 175.510 -0.023 0.000 1.031 98 N CA 1.439 54.486 53.050 -0.005 0.000 0.852 98 N CB -0.598 37.867 38.487 -0.036 0.000 1.018 98 N HN 0.388 nan 8.380 nan 0.000 0.423 99 L N 1.071 122.267 121.223 -0.045 0.000 2.042 99 L HA -0.100 4.240 4.340 0.000 0.000 0.210 99 L C 2.091 178.974 176.870 0.021 0.000 1.076 99 L CA 1.717 56.534 54.840 -0.039 0.000 0.749 99 L CB -0.842 41.175 42.059 -0.069 0.000 0.893 99 L HN 0.155 nan 8.230 nan 0.000 0.432 100 A N -1.290 121.565 122.820 0.058 0.000 1.877 100 A HA -0.232 4.088 4.320 0.000 0.000 0.216 100 A C 2.184 179.772 177.584 0.006 0.000 1.186 100 A CA 1.861 53.928 52.037 0.049 0.000 0.620 100 A CB -0.511 18.514 19.000 0.043 0.000 0.822 100 A HN 0.668 nan 8.150 nan 0.000 0.443 101 Q N -1.036 118.755 119.800 -0.015 0.000 2.269 101 Q HA 0.002 4.342 4.340 0.000 0.000 0.201 101 Q C 1.654 177.653 176.000 -0.003 0.000 0.946 101 Q CA 1.094 56.886 55.803 -0.018 0.000 0.877 101 Q CB 0.048 28.773 28.738 -0.021 0.000 0.963 101 Q HN 0.631 nan 8.270 nan 0.000 0.472 102 K N -0.139 120.258 120.400 -0.005 0.000 2.308 102 K HA 0.041 4.361 4.320 0.000 0.000 0.197 102 K C 1.357 177.952 176.600 -0.009 0.000 1.049 102 K CA 0.579 56.861 56.287 -0.007 0.000 0.991 102 K CB 0.614 33.104 32.500 -0.015 0.000 0.836 102 K HN 0.120 nan 8.250 nan 0.000 0.500 103 E N 0.144 120.339 120.200 -0.009 0.000 2.444 103 E HA 0.099 4.449 4.350 0.000 0.000 0.203 103 E C 1.749 178.348 176.600 -0.003 0.000 0.847 103 E CA 0.067 56.461 56.400 -0.011 0.000 1.142 103 E CB 0.196 29.882 29.700 -0.024 0.000 1.125 103 E HN 0.042 nan 8.360 nan 0.000 0.521 104 L N 2.245 123.474 121.223 0.011 0.000 2.376 104 L HA -0.056 4.284 4.340 0.000 0.000 0.219 104 L C 2.473 179.351 176.870 0.014 0.000 1.133 104 L CA 0.593 55.443 54.840 0.016 0.000 0.816 104 L CB -0.376 41.711 42.059 0.046 0.000 0.933 104 L HN 0.070 nan 8.230 nan 0.000 0.449 105 V N -3.285 116.639 119.914 0.017 0.000 3.306 105 V HA 0.077 4.197 4.120 0.000 0.000 0.264 105 V C 1.227 177.331 176.094 0.016 0.000 1.149 105 V CA 0.114 62.427 62.300 0.021 0.000 1.143 105 V CB -0.500 31.338 31.823 0.026 0.000 0.767 105 V HN 0.123 nan 8.190 nan 0.000 0.476 106 I N 1.815 122.391 120.570 0.010 0.000 2.416 106 I HA 0.219 4.389 4.170 0.000 0.000 0.288 106 I C 0.519 176.643 176.117 0.012 0.000 1.051 106 I CA -0.031 61.276 61.300 0.011 0.000 1.375 106 I CB 0.951 38.955 38.000 0.006 0.000 1.407 106 I HN 0.127 nan 8.210 nan 0.000 0.516 107 K N 5.813 126.225 120.400 0.020 0.000 2.307 107 K HA 0.142 4.462 4.320 0.000 0.000 0.240 107 K C -0.273 176.355 176.600 0.045 0.000 1.214 107 K CA -0.131 56.174 56.287 0.031 0.000 1.149 107 K CB -0.246 32.273 32.500 0.031 0.000 1.668 107 K HN 0.447 nan 8.250 nan 0.000 0.314 108 N N 2.184 120.911 118.700 0.046 0.000 2.448 108 N HA 0.069 4.809 4.740 0.000 0.000 0.279 108 N C 0.178 175.742 175.510 0.091 0.000 1.025 108 N CA -0.348 52.745 53.050 0.071 0.000 0.898 108 N CB 0.748 39.262 38.487 0.044 0.000 1.303 108 N HN 0.179 nan 8.380 nan 0.000 0.495 109 F N 4.421 124.365 119.950 -0.011 0.000 2.069 109 F HA -0.166 4.361 4.527 0.000 0.000 0.298 109 F C 2.100 177.893 175.800 -0.012 0.000 1.113 109 F CA 2.378 60.371 58.000 -0.013 0.000 1.214 109 F CB -0.031 38.961 39.000 -0.013 0.000 0.978 109 F HN 0.658 nan 8.300 nan 0.000 0.474 110 A N 0.146 123.077 122.820 0.185 0.000 1.877 110 A HA -0.215 4.105 4.320 0.000 0.000 0.216 110 A C 2.233 179.791 177.584 -0.042 0.000 1.186 110 A CA 1.993 54.067 52.037 0.061 0.000 0.620 110 A CB -0.729 18.338 19.000 0.111 0.000 0.822 110 A HN 0.482 nan 8.150 nan 0.000 0.443 111 K N -1.032 119.357 120.400 -0.017 0.000 2.057 111 K HA -0.080 4.240 4.320 0.000 0.000 0.206 111 K C 1.915 178.475 176.600 -0.067 0.000 1.050 111 K CA 1.291 57.559 56.287 -0.033 0.000 0.935 111 K CB -0.339 32.154 32.500 -0.013 0.000 0.715 111 K HN 0.366 nan 8.250 nan 0.000 0.439 112 L N 1.277 122.445 121.223 -0.093 0.000 2.056 112 L HA -0.124 4.216 4.340 0.000 0.000 0.207 112 L C 2.014 178.784 176.870 -0.168 0.000 1.078 112 L CA 1.672 56.442 54.840 -0.115 0.000 0.749 112 L CB -0.532 41.455 42.059 -0.120 0.000 0.901 112 L HN -0.000 nan 8.230 nan 0.000 0.433 113 S N -0.556 114.983 115.700 -0.268 0.000 2.365 113 S HA -0.294 4.176 4.470 0.000 0.000 0.225 113 S C 1.841 176.356 174.600 -0.142 0.000 1.039 113 S CA 1.837 59.876 58.200 -0.269 0.000 1.033 113 S CB -0.334 62.641 63.200 -0.374 0.000 0.887 113 S HN 0.599 nan 8.310 nan 0.000 0.447 114 Q N 0.547 120.284 119.800 -0.105 0.000 2.079 114 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 114 Q C 2.500 178.469 176.000 -0.051 0.000 0.974 114 Q CA 1.573 57.338 55.803 -0.064 0.000 0.840 114 Q CB -0.255 28.454 28.738 -0.049 0.000 0.898 114 Q HN 0.427 nan 8.270 nan 0.000 0.430 115 S N 1.086 116.755 115.700 -0.053 0.000 2.368 115 S HA -0.071 4.399 4.470 0.000 0.000 0.224 115 S C 1.953 176.546 174.600 -0.012 0.000 1.029 115 S CA 0.824 59.007 58.200 -0.029 0.000 0.988 115 S CB -0.180 63.004 63.200 -0.028 0.000 0.838 115 S HN 0.255 nan 8.310 nan 0.000 0.462 116 L N 1.119 122.317 121.223 -0.041 0.000 2.191 116 L HA -0.106 4.234 4.340 0.000 0.000 0.212 116 L C 2.671 179.519 176.870 -0.037 0.000 1.103 116 L CA 1.090 55.904 54.840 -0.044 0.000 0.769 116 L CB -0.367 41.645 42.059 -0.078 0.000 0.908 116 L HN 0.249 nan 8.230 nan 0.000 0.438 117 E N -0.054 120.123 120.200 -0.037 0.000 2.072 117 E HA -0.150 4.200 4.350 0.000 0.000 0.190 117 E C 2.022 178.623 176.600 0.002 0.000 0.982 117 E CA 1.739 58.124 56.400 -0.025 0.000 0.803 117 E CB -0.160 29.522 29.700 -0.030 0.000 0.755 117 E HN 0.253 nan 8.360 nan 0.000 0.453 118 T N 1.213 115.781 114.554 0.023 0.000 2.684 118 T HA -0.162 4.188 4.350 0.000 0.000 0.267 118 T C 1.680 176.479 174.700 0.164 0.000 1.036 118 T CA 1.384 63.532 62.100 0.080 0.000 1.148 118 T CB -0.411 68.489 68.868 0.053 0.000 0.863 118 T HN 0.135 nan 8.240 nan 0.000 0.436 119 L N 1.451 122.756 121.223 0.137 0.000 2.056 119 L HA -0.019 4.321 4.340 0.000 0.000 0.207 119 L C 2.041 178.829 176.870 -0.135 0.000 1.078 119 L CA 1.873 56.721 54.840 0.014 0.000 0.749 119 L CB -0.865 41.153 42.059 -0.070 0.000 0.901 119 L HN 0.157 nan 8.230 nan 0.000 0.433 120 D N -1.440 118.910 120.400 -0.082 0.000 2.123 120 D HA -0.188 4.452 4.640 0.000 0.000 0.196 120 D C 2.123 178.386 176.300 -0.062 0.000 0.992 120 D CA 1.551 55.504 54.000 -0.079 0.000 0.833 120 D CB 0.104 40.877 40.800 -0.045 0.000 0.954 120 D HN 0.374 nan 8.370 nan 0.000 0.455 121 S N -0.566 115.119 115.700 -0.025 0.000 2.368 121 S HA -0.185 4.285 4.470 0.000 0.000 0.224 121 S C 1.786 176.375 174.600 -0.018 0.000 1.029 121 S CA 0.956 59.151 58.200 -0.009 0.000 0.988 121 S CB -0.357 62.854 63.200 0.018 0.000 0.838 121 S HN 0.268 nan 8.310 nan 0.000 0.462 122 Q N 1.256 121.045 119.800 -0.018 0.000 2.135 122 Q HA 0.037 4.377 4.340 0.000 0.000 0.204 122 Q C 1.494 177.394 176.000 -0.167 0.000 0.981 122 Q CA 1.402 57.159 55.803 -0.077 0.000 0.856 122 Q CB -0.385 28.246 28.738 -0.178 0.000 0.902 122 Q HN 0.508 nan 8.270 nan 0.000 0.425 123 L N 0.373 121.476 121.223 -0.200 0.000 2.611 123 L HA 0.116 4.456 4.340 0.000 0.000 0.229 123 L C 1.501 178.308 176.870 -0.105 0.000 1.137 123 L CA 0.014 54.736 54.840 -0.197 0.000 0.901 123 L CB -0.248 41.652 42.059 -0.265 0.000 1.098 123 L HN 0.266 nan 8.230 nan 0.000 0.456 124 N N 0.889 119.545 118.700 -0.074 0.000 2.084 124 N HA -0.160 4.580 4.740 0.000 0.000 0.190 124 N C 1.376 176.861 175.510 -0.041 0.000 1.030 124 N CA 1.556 54.579 53.050 -0.045 0.000 0.849 124 N CB 0.108 38.578 38.487 -0.029 0.000 1.012 124 N HN 0.286 nan 8.380 nan 0.000 0.423 125 L N -0.582 120.615 121.223 -0.043 0.000 2.857 125 L HA 0.337 4.677 4.340 0.000 0.000 0.249 125 L C -0.201 176.642 176.870 -0.045 0.000 1.172 125 L CA -0.136 54.683 54.840 -0.035 0.000 0.980 125 L CB 0.264 42.310 42.059 -0.021 0.000 1.299 125 L HN 0.040 nan 8.230 nan 0.000 0.535 126 R N -1.486 118.975 120.500 -0.066 0.000 2.686 126 R HA 0.360 4.700 4.340 0.000 0.000 0.283 126 R C 0.411 176.639 176.300 -0.120 0.000 0.978 126 R CA -0.394 55.660 56.100 -0.078 0.000 0.897 126 R CB 2.107 32.358 30.300 -0.081 0.000 1.192 126 R HN -0.177 nan 8.270 nan 0.000 0.457 127 T N 1.306 115.745 114.554 -0.192 0.000 2.770 127 T HA 0.067 4.417 4.350 0.000 0.000 0.263 127 T C 0.274 174.697 174.700 -0.462 0.000 1.039 127 T CA 1.350 63.202 62.100 -0.414 0.000 1.142 127 T CB 0.019 68.473 68.868 -0.690 0.000 0.868 127 T HN 0.305 nan 8.240 nan 0.000 0.435 128 F N -1.007 119.013 119.950 0.117 0.000 2.575 128 F HA 0.497 5.024 4.527 0.000 0.000 0.330 128 F C 1.154 176.935 175.800 -0.032 0.000 1.056 128 F CA -1.221 56.877 58.000 0.164 0.000 0.964 128 F CB 1.276 40.390 39.000 0.190 0.000 1.258 128 F HN -0.198 nan 8.300 nan 0.000 0.484 129 I N 0.831 121.453 120.570 0.086 0.000 2.208 129 I HA -0.271 3.899 4.170 0.000 0.000 0.245 129 I C 1.615 177.568 176.117 -0.273 0.000 1.097 129 I CA 1.706 62.801 61.300 -0.341 0.000 1.363 129 I CB -0.184 37.453 38.000 -0.605 0.000 1.051 129 I HN 0.507 nan 8.210 nan 0.000 0.413 130 L N -0.191 120.997 121.223 -0.058 0.000 2.640 130 L HA 0.287 4.627 4.340 0.000 0.000 0.230 130 L C 1.300 178.203 176.870 0.055 0.000 1.123 130 L CA 0.368 55.210 54.840 0.003 0.000 0.900 130 L CB 0.108 42.207 42.059 0.065 0.000 1.146 130 L HN 0.447 nan 8.230 nan 0.000 0.484 131 G N 0.379 109.229 108.800 0.083 0.000 2.137 131 G HA2 -0.209 3.751 3.960 0.000 0.000 0.237 131 G HA3 -0.209 3.751 3.960 0.000 0.000 0.237 131 G C 0.456 175.419 174.900 0.104 0.000 1.002 131 G CA -0.065 45.079 45.100 0.074 0.000 0.702 131 G HN 0.493 nan 8.290 nan 0.000 0.515 132 G N -1.364 107.532 108.800 0.160 0.000 2.535 132 G HA2 0.608 4.568 3.960 0.000 0.000 0.303 132 G HA3 0.608 4.568 3.960 0.000 0.000 0.303 132 G C 1.121 176.145 174.900 0.208 0.000 1.237 132 G CA -0.133 45.052 45.100 0.141 0.000 0.986 132 G HN 0.757 nan 8.290 nan 0.000 0.494 133 L N -1.408 119.897 121.223 0.136 0.000 2.217 133 L HA 0.264 4.604 4.340 0.000 0.000 0.211 133 L C 1.298 178.288 176.870 0.200 0.000 1.107 133 L CA 1.031 55.962 54.840 0.152 0.000 0.783 133 L CB -0.138 41.960 42.059 0.065 0.000 0.919 133 L HN 0.275 nan 8.230 nan 0.000 0.442 134 K N -0.751 119.675 120.400 0.045 0.000 2.138 134 K HA 0.254 4.574 4.320 0.000 0.000 0.263 134 K C -0.913 175.433 176.600 -0.423 0.000 0.965 134 K CA -0.893 55.252 56.287 -0.237 0.000 0.868 134 K CB 1.133 33.483 32.500 -0.250 0.000 1.083 134 K HN -0.015 nan 8.250 nan 0.000 0.443 135 Y N -0.099 119.720 120.300 -0.801 0.000 2.330 135 Y HA 0.307 4.857 4.550 0.000 0.000 0.341 135 Y C 0.343 176.128 175.900 -0.192 0.000 1.278 135 Y CA -0.841 56.783 58.100 -0.794 0.000 1.453 135 Y CB 0.357 38.268 38.460 -0.916 0.000 1.342 135 Y HN 0.521 nan 8.280 nan 0.000 0.590 136 S N 0.144 115.997 115.700 0.255 0.000 2.810 136 S HA 0.730 5.200 4.470 0.000 0.000 0.315 136 S C 0.911 175.776 174.600 0.441 0.000 1.138 136 S CA -0.622 57.762 58.200 0.308 0.000 0.889 136 S CB 1.165 64.497 63.200 0.220 0.000 1.236 136 S HN 1.169 nan 8.310 nan 0.000 0.548 137 A N 0.505 123.580 122.820 0.424 0.000 1.978 137 A HA 0.170 4.490 4.320 0.000 0.000 0.220 137 A C 2.300 180.139 177.584 0.426 0.000 1.170 137 A CA 2.005 54.285 52.037 0.404 0.000 0.636 137 A CB -1.724 17.391 19.000 0.191 0.000 0.810 137 A HN 1.377 nan 8.150 nan 0.000 0.448 138 A N 0.264 123.292 122.820 0.348 0.000 1.883 138 A HA -0.231 4.090 4.320 0.000 0.000 0.217 138 A C 1.815 179.602 177.584 0.338 0.000 1.186 138 A CA 1.782 54.012 52.037 0.321 0.000 0.624 138 A CB -0.598 18.541 19.000 0.232 0.000 0.822 138 A HN 0.565 nan 8.150 nan 0.000 0.444 139 D N -0.301 120.332 120.400 0.388 0.000 2.144 139 D HA -0.096 4.544 4.640 0.000 0.000 0.199 139 D C 2.066 178.690 176.300 0.539 0.000 0.984 139 D CA 1.545 55.878 54.000 0.555 0.000 0.834 139 D CB -0.211 40.872 40.800 0.471 0.000 0.955 139 D HN 0.270 nan 8.370 nan 0.000 0.465 140 V N 1.798 121.974 119.914 0.436 0.000 2.358 140 V HA -0.211 3.909 4.120 0.000 0.000 0.246 140 V C 2.626 178.874 176.094 0.256 0.000 1.047 140 V CA 1.771 64.290 62.300 0.364 0.000 1.035 140 V CB -0.693 31.340 31.823 0.349 0.000 0.658 140 V HN 0.158 nan 8.190 nan 0.000 0.452 141 A N -1.023 121.851 122.820 0.091 0.000 1.898 141 A HA -0.232 4.088 4.320 0.000 0.000 0.216 141 A C 2.321 179.946 177.584 0.069 0.000 1.181 141 A CA 2.165 54.047 52.037 -0.258 0.000 0.620 141 A CB -1.041 17.666 19.000 -0.487 0.000 0.819 141 A HN 0.592 nan 8.150 nan 0.000 0.442 142 C N -3.210 116.261 119.300 0.285 0.000 2.457 142 C HA -0.066 4.394 4.460 0.000 0.000 0.278 142 C C 2.312 177.634 174.990 0.554 0.000 1.309 142 C CA 0.366 59.615 59.018 0.384 0.000 1.735 142 C CB -1.592 26.372 27.740 0.373 0.000 1.992 142 C HN 0.843 nan 8.230 nan 0.000 0.493 143 W N 1.717 123.289 121.300 0.453 0.000 2.379 143 W HA 0.031 4.691 4.660 0.000 0.000 0.307 143 W C 2.407 179.046 176.519 0.201 0.000 1.200 143 W CA 1.877 59.375 57.345 0.254 0.000 1.297 143 W CB -0.665 28.807 29.460 0.020 0.000 1.140 143 W HN 0.312 nan 8.180 nan 0.000 0.507 144 G N 0.184 109.288 108.800 0.508 0.000 2.446 144 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 144 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 144 G C 1.580 176.604 174.900 0.207 0.000 1.168 144 G CA 1.650 46.969 45.100 0.366 0.000 0.771 144 G HN 0.458 nan 8.290 nan 0.000 0.551 145 A N 0.622 123.530 122.820 0.147 0.000 1.883 145 A HA 0.015 4.335 4.320 0.000 0.000 0.217 145 A C 2.459 180.078 177.584 0.057 0.000 1.186 145 A CA 1.544 53.638 52.037 0.094 0.000 0.624 145 A CB -0.468 18.577 19.000 0.074 0.000 0.822 145 A HN 0.370 nan 8.150 nan 0.000 0.444 146 L N -1.495 119.751 121.223 0.038 0.000 2.156 146 L HA -0.111 4.229 4.340 0.000 0.000 0.208 146 L C 2.688 179.452 176.870 -0.177 0.000 1.095 146 L CA 1.287 56.091 54.840 -0.060 0.000 0.770 146 L CB -0.426 41.615 42.059 -0.030 0.000 0.914 146 L HN 0.326 nan 8.230 nan 0.000 0.439 147 R N 0.913 121.257 120.500 -0.260 0.000 2.105 147 R HA -0.166 4.174 4.340 0.000 0.000 0.239 147 R C 2.506 178.697 176.300 -0.182 0.000 1.135 147 R CA 1.981 57.843 56.100 -0.395 0.000 0.967 147 R CB -0.700 29.185 30.300 -0.692 0.000 0.861 147 R HN 0.447 nan 8.270 nan 0.000 0.442 148 S N -1.356 114.375 115.700 0.050 0.000 2.453 148 S HA -0.056 4.414 4.470 0.000 0.000 0.231 148 S C 0.721 175.370 174.600 0.081 0.000 1.005 148 S CA 0.491 58.820 58.200 0.215 0.000 0.949 148 S CB -0.405 62.952 63.200 0.261 0.000 0.774 148 S HN 0.463 nan 8.310 nan 0.000 0.510 149 N N 0.233 118.936 118.700 0.005 0.000 2.546 149 N HA 0.459 5.199 4.740 0.000 0.000 0.238 149 N C 0.980 176.459 175.510 -0.052 0.000 0.984 149 N CA -0.136 52.907 53.050 -0.013 0.000 0.935 149 N CB 0.649 39.126 38.487 -0.017 0.000 1.122 149 N HN 0.272 nan 8.380 nan 0.000 0.510 150 G N 2.690 111.471 108.800 -0.032 0.000 2.509 150 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 150 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 150 G C 1.220 176.094 174.900 -0.043 0.000 1.124 150 G CA 0.299 45.371 45.100 -0.047 0.000 0.776 150 G HN 0.595 nan 8.290 nan 0.000 0.547 151 M N 0.869 120.456 119.600 -0.022 0.000 2.296 151 M HA -0.055 4.425 4.480 0.000 0.000 0.265 151 M C 2.614 178.896 176.300 -0.031 0.000 1.064 151 M CA 1.593 56.894 55.300 0.002 0.000 1.109 151 M CB -0.233 32.387 32.600 0.033 0.000 1.396 151 M HN 0.392 nan 8.290 nan 0.000 0.430 152 C N -0.789 118.464 119.300 -0.080 0.000 2.446 152 C HA 0.145 4.605 4.460 0.000 0.000 0.279 152 C C 2.546 177.454 174.990 -0.137 0.000 1.366 152 C CA 0.289 59.237 59.018 -0.116 0.000 1.763 152 C CB -2.127 25.533 27.740 -0.134 0.000 1.929 152 C HN 0.623 nan 8.230 nan 0.000 0.509 153 G N 1.629 110.340 108.800 -0.149 0.000 2.491 153 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 153 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 153 G C 1.823 176.666 174.900 -0.095 0.000 1.180 153 G CA 1.433 46.438 45.100 -0.159 0.000 0.774 153 G HN 0.629 nan 8.290 nan 0.000 0.562 154 S N 0.532 116.202 115.700 -0.050 0.000 2.402 154 S HA 0.016 4.486 4.470 0.000 0.000 0.229 154 S C 2.254 176.851 174.600 -0.005 0.000 1.021 154 S CA 0.794 58.989 58.200 -0.009 0.000 0.974 154 S CB -0.151 63.069 63.200 0.033 0.000 0.800 154 S HN 0.390 nan 8.310 nan 0.000 0.484 155 I N 1.292 121.840 120.570 -0.037 0.000 2.252 155 I HA -0.151 4.019 4.170 0.000 0.000 0.245 155 I C 2.074 178.142 176.117 -0.082 0.000 1.102 155 I CA 1.178 62.423 61.300 -0.092 0.000 1.385 155 I CB -0.379 37.493 38.000 -0.213 0.000 1.064 155 I HN 0.227 nan 8.210 nan 0.000 0.414 156 I N 0.859 121.379 120.570 -0.084 0.000 2.264 156 I HA -0.333 3.837 4.170 0.000 0.000 0.248 156 I C 2.647 178.738 176.117 -0.043 0.000 1.111 156 I CA 1.514 62.773 61.300 -0.068 0.000 1.382 156 I CB -0.315 37.634 38.000 -0.085 0.000 1.060 156 I HN 0.225 nan 8.210 nan 0.000 0.418 157 K N 0.854 121.231 120.400 -0.038 0.000 2.007 157 K HA -0.147 4.173 4.320 0.000 0.000 0.206 157 K C 1.893 178.487 176.600 -0.009 0.000 1.047 157 K CA 1.487 57.762 56.287 -0.020 0.000 0.937 157 K CB -0.029 32.460 32.500 -0.019 0.000 0.718 157 K HN 0.197 nan 8.250 nan 0.000 0.438 158 N N 0.854 119.554 118.700 -0.001 0.000 2.396 158 N HA -0.060 4.680 4.740 0.000 0.000 0.180 158 N C 0.670 176.186 175.510 0.010 0.000 1.028 158 N CA 0.915 53.974 53.050 0.016 0.000 0.893 158 N CB 0.245 38.760 38.487 0.046 0.000 0.967 158 N HN 0.269 nan 8.380 nan 0.000 0.440 159 K N 0.624 121.018 120.400 -0.010 0.000 2.372 159 K HA 0.182 4.502 4.320 0.000 0.000 0.200 159 K C -0.013 176.575 176.600 -0.019 0.000 1.022 159 K CA -0.072 56.203 56.287 -0.019 0.000 1.125 159 K CB 1.144 33.615 32.500 -0.048 0.000 0.855 159 K HN -0.217 nan 8.250 nan 0.000 0.524 160 V N 2.191 122.096 119.914 -0.014 0.000 5.767 160 V HA -0.193 3.927 4.120 0.000 0.000 0.311 160 V C -0.731 175.356 176.094 -0.012 0.000 0.532 160 V CA 1.096 63.391 62.300 -0.009 0.000 0.659 160 V CB -1.758 30.062 31.823 -0.004 0.000 0.353 160 V HN 0.405 nan 8.190 nan 0.000 1.082 161 D N 0.901 121.291 120.400 -0.017 0.000 2.608 161 D HA 0.338 4.978 4.640 0.000 0.000 0.224 161 D C 1.328 177.630 176.300 0.003 0.000 1.123 161 D CA 0.648 54.639 54.000 -0.016 0.000 1.030 161 D CB 1.152 41.935 40.800 -0.029 0.000 1.093 161 D HN 0.651 nan 8.370 nan 0.000 0.497 162 V N -0.920 118.998 119.914 0.007 0.000 2.871 162 V HA -0.106 4.014 4.120 0.000 0.000 0.256 162 V C 1.622 177.739 176.094 0.039 0.000 1.082 162 V CA 0.694 63.007 62.300 0.021 0.000 1.105 162 V CB -0.178 31.653 31.823 0.013 0.000 0.713 162 V HN 0.156 nan 8.190 nan 0.000 0.473 163 N N 1.391 120.105 118.700 0.023 0.000 2.171 163 N HA -0.062 4.678 4.740 0.000 0.000 0.184 163 N C 1.885 177.447 175.510 0.087 0.000 1.021 163 N CA 1.692 54.759 53.050 0.028 0.000 0.854 163 N CB -0.416 38.057 38.487 -0.024 0.000 0.994 163 N HN 0.485 nan 8.380 nan 0.000 0.426 164 V N 0.976 120.930 119.914 0.067 0.000 2.295 164 V HA -0.195 3.925 4.120 0.000 0.000 0.246 164 V C 2.598 178.890 176.094 0.330 0.000 1.049 164 V CA 1.719 64.125 62.300 0.177 0.000 1.024 164 V CB -0.760 31.105 31.823 0.070 0.000 0.648 164 V HN 0.319 nan 8.190 nan 0.000 0.447 165 S N -0.465 115.339 115.700 0.173 0.000 2.365 165 S HA -0.253 4.217 4.470 0.000 0.000 0.225 165 S C 2.194 176.918 174.600 0.206 0.000 1.039 165 S CA 1.957 60.248 58.200 0.153 0.000 1.033 165 S CB -0.215 63.027 63.200 0.070 0.000 0.887 165 S HN 0.570 nan 8.310 nan 0.000 0.447 166 R N -1.074 119.531 120.500 0.175 0.000 2.073 166 R HA -0.061 4.279 4.340 0.000 0.000 0.229 166 R C 2.176 178.590 176.300 0.190 0.000 1.120 166 R CA 1.530 57.715 56.100 0.141 0.000 0.967 166 R CB -0.506 29.846 30.300 0.086 0.000 0.862 166 R HN 0.682 nan 8.270 nan 0.000 0.436 167 W N 0.591 121.915 121.300 0.040 0.000 2.358 167 W HA -0.266 4.394 4.660 -0.000 0.000 0.303 167 W C 1.901 178.508 176.519 0.146 0.000 1.208 167 W CA 1.313 58.688 57.345 0.050 0.000 1.274 167 W CB -0.439 29.049 29.460 0.047 0.000 1.138 167 W HN 0.074 nan 8.180 nan 0.000 0.515 168 Y N 1.273 121.642 120.300 0.115 0.000 2.163 168 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 168 Y C 2.623 178.548 175.900 0.043 0.000 1.136 168 Y CA 2.946 61.006 58.100 -0.067 0.000 1.147 168 Y CB -0.720 37.756 38.460 0.027 0.000 0.987 168 Y HN -0.143 nan 8.280 nan 0.000 0.509 169 T N 1.237 115.913 114.554 0.204 0.000 2.746 169 T HA -0.205 4.145 4.350 0.000 0.000 0.267 169 T C 1.749 176.421 174.700 -0.047 0.000 1.039 169 T CA 1.382 63.544 62.100 0.103 0.000 1.142 169 T CB -0.637 68.296 68.868 0.110 0.000 0.866 169 T HN 0.281 nan 8.240 nan 0.000 0.444 170 L N 1.162 122.332 121.223 -0.088 0.000 1.970 170 L HA -0.029 4.311 4.340 0.000 0.000 0.212 170 L C 2.205 178.897 176.870 -0.297 0.000 1.071 170 L CA 1.730 56.484 54.840 -0.144 0.000 0.751 170 L CB -0.856 41.132 42.059 -0.119 0.000 0.889 170 L HN 0.240 nan 8.230 nan 0.000 0.432 171 L N -0.613 120.280 121.223 -0.552 0.000 2.083 171 L HA -0.221 4.119 4.340 0.000 0.000 0.209 171 L C 2.601 178.900 176.870 -0.952 0.000 1.083 171 L CA 1.631 55.827 54.840 -1.073 0.000 0.752 171 L CB -0.636 40.327 42.059 -1.826 0.000 0.899 171 L HN 0.485 nan 8.230 nan 0.000 0.433 172 E N 0.435 120.312 120.200 -0.540 0.000 2.153 172 E HA -0.248 4.102 4.350 0.000 0.000 0.194 172 E C 2.234 178.731 176.600 -0.171 0.000 0.988 172 E CA 1.144 57.398 56.400 -0.242 0.000 0.811 172 E CB -0.018 29.715 29.700 0.056 0.000 0.746 172 E HN 0.475 nan 8.360 nan 0.000 0.466 173 M N 0.778 120.284 119.600 -0.157 0.000 2.549 173 M HA -0.062 4.418 4.480 0.000 0.000 0.260 173 M C 0.483 176.718 176.300 -0.108 0.000 1.076 173 M CA 0.387 55.630 55.300 -0.096 0.000 1.090 173 M CB 0.085 32.643 32.600 -0.069 0.000 1.418 173 M HN -0.080 nan 8.290 nan 0.000 0.486 174 D N 0.858 121.148 120.400 -0.183 0.000 2.339 174 D HA 0.130 4.770 4.640 0.000 0.000 0.241 174 D C -1.893 174.356 176.300 -0.086 0.000 1.183 174 D CA -2.175 51.749 54.000 -0.126 0.000 0.859 174 D CB 1.361 42.050 40.800 -0.185 0.000 1.067 174 D HN -0.089 nan 8.370 nan 0.000 0.484 175 P HA -0.137 nan 4.420 nan 0.000 0.217 175 P C 1.759 179.028 177.300 -0.051 0.000 1.148 175 P CA 0.832 63.912 63.100 -0.033 0.000 0.828 175 P CB 0.287 31.974 31.700 -0.020 0.000 0.783 176 I N -2.570 117.972 120.570 -0.047 0.000 2.236 176 I HA -0.296 3.874 4.170 0.000 0.000 0.249 176 I C 1.933 177.894 176.117 -0.260 0.000 1.102 176 I CA 1.703 62.930 61.300 -0.120 0.000 1.365 176 I CB -0.395 37.563 38.000 -0.071 0.000 1.051 176 I HN -0.114 nan 8.210 nan 0.000 0.420 177 F N -0.488 119.187 119.950 -0.459 0.000 2.222 177 F HA 0.150 4.677 4.527 0.000 0.000 0.285 177 F C 2.486 177.944 175.800 -0.569 0.000 1.068 177 F CA 1.061 58.591 58.000 -0.784 0.000 1.265 177 F CB -1.355 36.722 39.000 -1.537 0.000 1.087 177 F HN -0.097 nan 8.300 nan 0.000 0.511 178 G N -0.572 108.105 108.800 -0.204 0.000 2.534 178 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 178 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 178 G C 1.181 176.137 174.900 0.094 0.000 1.128 178 G CA 0.458 45.552 45.100 -0.009 0.000 0.784 178 G HN 0.377 nan 8.290 nan 0.000 0.542 179 E N -0.013 120.225 120.200 0.064 0.000 2.476 179 E HA 0.338 4.688 4.350 0.000 0.000 0.196 179 E C 2.371 179.077 176.600 0.177 0.000 1.029 179 E CA 0.106 56.577 56.400 0.119 0.000 0.896 179 E CB 0.534 30.282 29.700 0.080 0.000 1.012 179 E HN 0.344 nan 8.360 nan 0.000 0.475 180 A N 0.947 123.871 122.820 0.175 0.000 1.902 180 A HA -0.247 4.073 4.320 0.000 0.000 0.217 180 A C 1.959 179.794 177.584 0.420 0.000 1.181 180 A CA 1.906 54.099 52.037 0.261 0.000 0.623 180 A CB -0.613 18.526 19.000 0.233 0.000 0.818 180 A HN 0.362 nan 8.150 nan 0.000 0.443 181 H N 0.259 119.531 119.070 0.337 0.000 2.267 181 H HA -0.149 4.407 4.556 0.000 0.000 0.297 181 H C 1.556 177.028 175.328 0.239 0.000 1.080 181 H CA 2.181 58.443 56.048 0.357 0.000 1.278 181 H CB -0.247 29.641 29.762 0.211 0.000 1.365 181 H HN 0.372 nan 8.280 nan 0.000 0.489 182 D N -0.221 120.212 120.400 0.054 0.000 2.123 182 D HA -0.192 4.448 4.640 0.000 0.000 0.196 182 D C 2.077 178.374 176.300 -0.006 0.000 0.992 182 D CA 1.301 55.287 54.000 -0.024 0.000 0.833 182 D CB -0.733 40.130 40.800 0.105 0.000 0.954 182 D HN 0.434 nan 8.370 nan 0.000 0.455 183 F N 1.096 121.037 119.950 -0.015 0.000 2.095 183 F HA -0.202 4.325 4.527 0.000 0.000 0.298 183 F C 2.043 177.824 175.800 -0.032 0.000 1.104 183 F CA 0.970 58.962 58.000 -0.013 0.000 1.232 183 F CB -0.361 38.644 39.000 0.008 0.000 0.987 183 F HN -0.057 nan 8.300 nan 0.000 0.475 184 L N 0.494 121.671 121.223 -0.077 0.000 2.056 184 L HA -0.129 4.211 4.340 0.000 0.000 0.207 184 L C 2.756 179.467 176.870 -0.264 0.000 1.078 184 L CA 2.264 56.989 54.840 -0.191 0.000 0.749 184 L CB -1.275 40.808 42.059 0.040 0.000 0.901 184 L HN 0.415 nan 8.230 nan 0.000 0.433 185 S N -1.419 114.121 115.700 -0.267 0.000 2.406 185 S HA -0.160 4.310 4.470 0.000 0.000 0.228 185 S C 2.002 176.491 174.600 -0.185 0.000 1.020 185 S CA 0.887 58.948 58.200 -0.231 0.000 0.965 185 S CB -0.388 62.623 63.200 -0.316 0.000 0.798 185 S HN 0.506 nan 8.310 nan 0.000 0.488 186 K N 1.186 121.466 120.400 -0.200 0.000 2.097 186 K HA 0.091 4.411 4.320 0.000 0.000 0.205 186 K C 2.450 178.926 176.600 -0.207 0.000 1.050 186 K CA 1.402 57.590 56.287 -0.163 0.000 0.938 186 K CB -0.277 32.149 32.500 -0.124 0.000 0.718 186 K HN 0.347 nan 8.250 nan 0.000 0.442 187 S N 1.368 116.859 115.700 -0.348 0.000 2.383 187 S HA -0.051 4.419 4.470 0.000 0.000 0.227 187 S C 1.881 176.353 174.600 -0.212 0.000 1.026 187 S CA 0.956 58.947 58.200 -0.347 0.000 0.981 187 S CB -0.139 62.691 63.200 -0.617 0.000 0.818 187 S HN 0.173 nan 8.310 nan 0.000 0.472 188 L N 0.596 121.705 121.223 -0.190 0.000 2.109 188 L HA -0.019 4.321 4.340 0.000 0.000 0.207 188 L C 2.295 179.113 176.870 -0.087 0.000 1.086 188 L CA 0.474 55.243 54.840 -0.118 0.000 0.760 188 L CB -0.399 41.600 42.059 -0.100 0.000 0.910 188 L HN 0.265 nan 8.230 nan 0.000 0.437 189 L N -0.113 121.056 121.223 -0.090 0.000 2.012 189 L HA -0.208 4.132 4.340 0.000 0.000 0.210 189 L C 2.545 179.381 176.870 -0.056 0.000 1.073 189 L CA 1.857 56.659 54.840 -0.063 0.000 0.748 189 L CB -0.588 41.436 42.059 -0.059 0.000 0.891 189 L HN 0.192 nan 8.230 nan 0.000 0.431 190 E N -0.488 119.669 120.200 -0.071 0.000 2.150 190 E HA -0.189 4.161 4.350 0.000 0.000 0.193 190 E C 2.305 178.876 176.600 -0.049 0.000 0.985 190 E CA 0.906 57.272 56.400 -0.056 0.000 0.814 190 E CB -0.395 29.266 29.700 -0.064 0.000 0.752 190 E HN 0.532 nan 8.360 nan 0.000 0.466 191 L N 0.891 122.079 121.223 -0.058 0.000 2.017 191 L HA -0.184 4.156 4.340 0.000 0.000 0.208 191 L C 2.311 179.161 176.870 -0.033 0.000 1.073 191 L CA 1.417 56.230 54.840 -0.045 0.000 0.745 191 L CB -0.094 41.934 42.059 -0.051 0.000 0.894 191 L HN 0.069 nan 8.230 nan 0.000 0.432 192 K N -0.138 120.242 120.400 -0.033 0.000 2.097 192 K HA -0.203 4.117 4.320 0.000 0.000 0.206 192 K C 2.069 178.657 176.600 -0.020 0.000 1.049 192 K CA 1.360 57.633 56.287 -0.024 0.000 0.933 192 K CB 0.013 32.499 32.500 -0.023 0.000 0.717 192 K HN 0.345 nan 8.250 nan 0.000 0.442 193 K N 0.198 120.584 120.400 -0.023 0.000 2.097 193 K HA -0.056 4.264 4.320 0.000 0.000 0.205 193 K C 2.229 178.819 176.600 -0.016 0.000 1.050 193 K CA 1.269 57.545 56.287 -0.018 0.000 0.938 193 K CB 0.010 32.498 32.500 -0.020 0.000 0.718 193 K HN -0.030 nan 8.250 nan 0.000 0.442 194 S N 0.766 116.455 115.700 -0.018 0.000 2.387 194 S HA -0.078 4.392 4.470 0.000 0.000 0.226 194 S C 2.061 176.654 174.600 -0.012 0.000 1.026 194 S CA 1.049 59.240 58.200 -0.014 0.000 0.972 194 S CB -0.084 63.107 63.200 -0.016 0.000 0.814 194 S HN 0.413 nan 8.310 nan 0.000 0.477 195 A N 1.993 124.805 122.820 -0.013 0.000 2.015 195 A HA 0.000 4.320 4.320 0.000 0.000 0.219 195 A C 1.360 178.940 177.584 -0.008 0.000 1.163 195 A CA 0.950 52.981 52.037 -0.010 0.000 0.646 195 A CB -0.231 18.763 19.000 -0.011 0.000 0.806 195 A HN 0.424 nan 8.150 nan 0.000 0.448 196 N N 0.324 119.019 118.700 -0.009 0.000 2.451 196 N HA 0.225 4.965 4.740 0.000 0.000 0.264 196 N C -0.965 174.542 175.510 -0.006 0.000 1.167 196 N CA 0.177 53.222 53.050 -0.007 0.000 0.898 196 N CB 0.981 39.463 38.487 -0.007 0.000 1.176 196 N HN 0.154 nan 8.380 nan 0.000 0.507 197 V N -0.076 119.834 119.914 -0.006 0.000 2.513 197 V HA 0.713 4.833 4.120 0.000 0.000 0.299 197 V C 0.714 176.806 176.094 -0.004 0.000 1.035 197 V CA -0.742 61.555 62.300 -0.005 0.000 0.889 197 V CB 1.737 33.556 31.823 -0.006 0.000 0.988 197 V HN 0.209 nan 8.190 nan 0.000 0.440 198 G N 0.000 108.798 108.800 -0.003 0.000 5.446 198 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 198 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 198 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925