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 2evs_1_E DATA FIRST_RESID 18 DATA SEQUENCE IETGPFLEAV SHLPPFFDCL GSPVFTPIKA DISGNITKIK AVYDTNPAKF DATA SEQUENCE RTLQNILEVE KEMYGAEWPK VGATLALMWL KRGLRFIQVF LQSICDGERD DATA SEQUENCE ENHPNLIRVN ATKAYEMALK KYHGWIVQKI FQAALYAAPY KSDFLKALSX DATA SEQUENCE XXXVTEEECL EKIRLFLVNY TATIDVIYEM YTQMNAELNY KV 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.101 176.117 -0.026 0.000 1.063 18 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 18 I CB 0.000 37.924 38.000 -0.127 0.000 1.214 19 E N 3.575 123.782 120.200 0.012 0.000 2.384 19 E HA 0.142 4.490 4.350 -0.003 0.000 0.266 19 E C 0.559 177.161 176.600 0.002 0.000 1.012 19 E CA 0.047 56.457 56.400 0.017 0.000 0.901 19 E CB 1.532 31.253 29.700 0.034 0.000 0.967 19 E HN 0.533 nan 8.360 nan 0.000 0.435 20 T N 2.437 116.950 114.554 -0.068 0.000 2.639 20 T HA -0.130 4.218 4.350 -0.003 0.000 0.261 20 T C 1.726 176.278 174.700 -0.246 0.000 1.053 20 T CA 1.060 63.067 62.100 -0.155 0.000 1.158 20 T CB -0.461 68.224 68.868 -0.305 0.000 0.863 20 T HN 0.743 nan 8.240 nan 0.000 0.413 21 G N 2.927 111.407 108.800 -0.533 0.000 2.672 21 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.218 21 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.218 21 G C -0.644 174.207 174.900 -0.082 0.000 1.238 21 G CA 1.219 46.106 45.100 -0.355 0.000 0.791 21 G HN 0.390 nan 8.290 nan 0.000 0.606 22 P HA -0.182 nan 4.420 nan 0.000 0.216 22 P C 1.688 179.025 177.300 0.063 0.000 1.157 22 P CA 1.254 64.376 63.100 0.036 0.000 0.880 22 P CB -0.200 31.536 31.700 0.061 0.000 0.791 23 F N -0.128 119.799 119.950 -0.038 0.000 2.102 23 F HA -0.156 4.370 4.527 -0.002 0.000 0.298 23 F C 2.016 177.820 175.800 0.007 0.000 1.105 23 F CA 1.501 59.500 58.000 -0.001 0.000 1.239 23 F CB -0.891 38.108 39.000 -0.001 0.000 0.991 23 F HN -0.251 nan 8.300 nan 0.000 0.474 24 L N 0.128 121.323 121.223 -0.047 0.000 2.056 24 L HA -0.166 4.172 4.340 -0.003 0.000 0.207 24 L C 2.475 179.265 176.870 -0.134 0.000 1.078 24 L CA 1.641 56.410 54.840 -0.119 0.000 0.749 24 L CB -0.912 41.151 42.059 0.007 0.000 0.901 24 L HN 0.190 nan 8.230 nan 0.000 0.433 25 E N 0.983 121.125 120.200 -0.097 0.000 2.130 25 E HA -0.248 4.100 4.350 -0.003 0.000 0.196 25 E C 1.978 178.411 176.600 -0.278 0.000 0.998 25 E CA 1.829 58.153 56.400 -0.126 0.000 0.806 25 E CB -0.094 29.563 29.700 -0.071 0.000 0.738 25 E HN 0.383 nan 8.360 nan 0.000 0.459 26 A N 0.511 123.195 122.820 -0.226 0.000 1.832 26 A HA -0.075 4.243 4.320 -0.003 0.000 0.214 26 A C 2.539 180.024 177.584 -0.166 0.000 1.204 26 A CA 2.134 54.050 52.037 -0.202 0.000 0.606 26 A CB -1.160 17.797 19.000 -0.072 0.000 0.849 26 A HN 0.507 nan 8.150 nan 0.000 0.445 27 V N -1.831 117.956 119.914 -0.211 0.000 2.913 27 V HA -0.118 4.000 4.120 -0.003 0.000 0.260 27 V C 2.217 178.309 176.094 -0.004 0.000 1.098 27 V CA 2.311 64.561 62.300 -0.084 0.000 1.121 27 V CB -1.156 30.541 31.823 -0.211 0.000 0.714 27 V HN 0.520 nan 8.190 nan 0.000 0.487 28 S N 0.376 116.049 115.700 -0.045 0.000 2.440 28 S HA -0.249 4.219 4.470 -0.003 0.000 0.238 28 S C 1.679 176.402 174.600 0.204 0.000 1.010 28 S CA 1.725 59.964 58.200 0.065 0.000 0.972 28 S CB -0.929 62.309 63.200 0.062 0.000 0.774 28 S HN 0.890 nan 8.310 nan 0.000 0.501 29 H N -0.214 118.845 119.070 -0.018 0.000 2.526 29 H HA 0.286 4.840 4.556 -0.003 0.000 0.274 29 H C 1.412 176.709 175.328 -0.052 0.000 0.999 29 H CA 0.082 56.087 56.048 -0.072 0.000 1.157 29 H CB 0.276 30.013 29.762 -0.041 0.000 1.407 29 H HN 0.370 nan 8.280 nan 0.000 0.568 30 L N 0.375 121.714 121.223 0.194 0.000 2.253 30 L HA 0.046 4.384 4.340 -0.003 0.000 0.205 30 L C -0.681 176.415 176.870 0.376 0.000 1.078 30 L CA 0.170 55.187 54.840 0.295 0.000 0.805 30 L CB -1.157 41.061 42.059 0.265 0.000 0.963 30 L HN 0.135 nan 8.230 nan 0.000 0.459 31 P HA -0.117 nan 4.420 nan 0.000 0.216 31 P C -1.421 176.030 177.300 0.251 0.000 1.153 31 P CA 1.546 64.812 63.100 0.277 0.000 0.858 31 P CB -1.086 30.639 31.700 0.043 0.000 0.789 32 P HA -0.117 nan 4.420 nan 0.000 0.220 32 P C 0.925 178.182 177.300 -0.071 0.000 1.148 32 P CA 1.082 64.117 63.100 -0.108 0.000 0.803 32 P CB -0.622 30.883 31.700 -0.325 0.000 0.782 33 F N -2.577 117.429 119.950 0.093 0.000 2.699 33 F HA 0.047 4.572 4.527 -0.004 0.000 0.298 33 F C 1.776 177.594 175.800 0.031 0.000 1.154 33 F CA 0.530 58.533 58.000 0.005 0.000 1.457 33 F CB -1.319 37.620 39.000 -0.101 0.000 1.106 33 F HN -0.109 nan 8.300 nan 0.000 0.585 34 F N 0.414 120.448 119.950 0.141 0.000 2.259 34 F HA -0.144 4.381 4.527 -0.004 0.000 0.298 34 F C 1.967 177.788 175.800 0.036 0.000 1.088 34 F CA 0.758 58.790 58.000 0.054 0.000 1.358 34 F CB -0.411 38.611 39.000 0.037 0.000 1.040 34 F HN -0.107 nan 8.300 nan 0.000 0.505 35 D N -0.335 120.201 120.400 0.226 0.000 2.182 35 D HA -0.179 4.459 4.640 -0.003 0.000 0.201 35 D C 2.152 178.527 176.300 0.125 0.000 0.986 35 D CA 1.073 55.157 54.000 0.139 0.000 0.847 35 D CB -0.857 39.989 40.800 0.077 0.000 0.942 35 D HN 0.268 nan 8.370 nan 0.000 0.467 36 C N 0.312 119.700 119.300 0.148 0.000 2.430 36 C HA -0.039 4.419 4.460 -0.003 0.000 0.288 36 C C 2.622 177.734 174.990 0.204 0.000 1.448 36 C CA 0.022 59.132 59.018 0.153 0.000 1.784 36 C CB -1.345 26.468 27.740 0.122 0.000 1.776 36 C HN 0.365 nan 8.230 nan 0.000 0.547 37 L N 0.650 121.934 121.223 0.101 0.000 2.291 37 L HA 0.093 4.431 4.340 -0.003 0.000 0.214 37 L C 2.169 179.078 176.870 0.065 0.000 1.120 37 L CA 1.259 56.056 54.840 -0.073 0.000 0.799 37 L CB -0.669 41.011 42.059 -0.630 0.000 0.925 37 L HN 0.486 nan 8.230 nan 0.000 0.446 38 G N -0.346 108.526 108.800 0.121 0.000 2.148 38 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.254 38 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.254 38 G C 0.274 175.265 174.900 0.151 0.000 0.981 38 G CA 0.392 45.569 45.100 0.129 0.000 0.670 38 G HN 0.351 nan 8.290 nan 0.000 0.528 39 S N -0.516 115.324 115.700 0.233 0.000 2.547 39 S HA 0.700 5.168 4.470 -0.003 0.000 0.281 39 S C -1.106 173.604 174.600 0.183 0.000 1.118 39 S CA -0.684 57.635 58.200 0.199 0.000 0.947 39 S CB 1.917 65.239 63.200 0.203 0.000 1.053 39 S HN -0.095 nan 8.310 nan 0.000 0.482 40 P HA -0.088 nan 4.420 nan 0.000 0.217 40 P C 0.561 177.849 177.300 -0.020 0.000 1.148 40 P CA 0.841 63.960 63.100 0.032 0.000 0.828 40 P CB -0.231 31.469 31.700 0.000 0.000 0.783 41 V N -3.057 116.791 119.914 -0.110 0.000 2.715 41 V HA 0.174 4.292 4.120 -0.003 0.000 0.299 41 V C 0.547 176.441 176.094 -0.334 0.000 1.054 41 V CA 0.221 62.338 62.300 -0.306 0.000 1.077 41 V CB -0.588 30.957 31.823 -0.463 0.000 0.972 41 V HN 0.311 nan 8.190 nan 0.000 0.484 42 F N 0.253 120.138 119.950 -0.107 0.000 2.002 42 F HA -0.271 4.254 4.527 -0.003 0.000 0.532 42 F C 1.913 177.666 175.800 -0.079 0.000 0.507 42 F CA 0.843 58.807 58.000 -0.059 0.000 1.931 42 F CB -1.722 37.310 39.000 0.053 0.000 2.727 42 F HN 0.753 nan 8.300 nan 0.000 0.242 43 T N -1.591 112.999 114.554 0.060 0.000 2.867 43 T HA -0.021 4.327 4.350 -0.003 0.000 0.268 43 T C -0.660 173.984 174.700 -0.093 0.000 1.057 43 T CA 1.596 63.688 62.100 -0.015 0.000 1.136 43 T CB -1.129 67.730 68.868 -0.015 0.000 0.874 43 T HN 0.199 nan 8.240 nan 0.000 0.466 44 P HA 0.179 nan 4.420 nan 0.000 0.220 44 P C 1.676 178.871 177.300 -0.174 0.000 1.152 44 P CA 0.651 63.662 63.100 -0.148 0.000 0.812 44 P CB -0.206 31.392 31.700 -0.169 0.000 0.792 45 I N 0.090 120.540 120.570 -0.200 0.000 2.226 45 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 45 I C 2.582 178.506 176.117 -0.322 0.000 1.100 45 I CA 1.512 62.697 61.300 -0.192 0.000 1.374 45 I CB -0.613 37.315 38.000 -0.120 0.000 1.057 45 I HN -0.010 nan 8.210 nan 0.000 0.413 46 K N 1.788 121.896 120.400 -0.486 0.000 2.002 46 K HA -0.197 4.121 4.320 -0.003 0.000 0.209 46 K C 2.232 178.615 176.600 -0.362 0.000 1.048 46 K CA 1.760 57.599 56.287 -0.746 0.000 0.930 46 K CB -0.161 32.048 32.500 -0.485 0.000 0.714 46 K HN 0.261 nan 8.250 nan 0.000 0.438 47 A N 1.094 123.786 122.820 -0.214 0.000 1.972 47 A HA -0.200 4.118 4.320 -0.003 0.000 0.219 47 A C 1.760 179.279 177.584 -0.109 0.000 1.169 47 A CA 2.050 54.008 52.037 -0.132 0.000 0.635 47 A CB -0.695 18.244 19.000 -0.102 0.000 0.810 47 A HN 0.661 nan 8.150 nan 0.000 0.446 48 D N -0.200 120.129 120.400 -0.118 0.000 2.117 48 D HA -0.126 4.512 4.640 -0.003 0.000 0.197 48 D C 1.656 177.937 176.300 -0.031 0.000 0.987 48 D CA 1.449 55.404 54.000 -0.075 0.000 0.829 48 D CB -0.191 40.575 40.800 -0.057 0.000 0.961 48 D HN 0.471 nan 8.370 nan 0.000 0.460 49 I N -0.288 120.258 120.570 -0.041 0.000 2.252 49 I HA -0.204 3.964 4.170 -0.003 0.000 0.245 49 I C 2.505 178.634 176.117 0.021 0.000 1.102 49 I CA 0.743 62.060 61.300 0.029 0.000 1.385 49 I CB -0.335 37.688 38.000 0.038 0.000 1.064 49 I HN 0.038 nan 8.210 nan 0.000 0.414 50 S N 0.596 116.275 115.700 -0.035 0.000 2.359 50 S HA -0.170 4.298 4.470 -0.003 0.000 0.224 50 S C 2.151 176.752 174.600 0.003 0.000 1.035 50 S CA 1.780 59.971 58.200 -0.016 0.000 1.018 50 S CB -0.679 62.492 63.200 -0.048 0.000 0.876 50 S HN 0.579 nan 8.310 nan 0.000 0.448 51 G N 1.537 110.330 108.800 -0.011 0.000 2.408 51 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.217 51 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.217 51 G C 1.484 176.396 174.900 0.020 0.000 1.150 51 G CA 0.718 45.816 45.100 -0.005 0.000 0.776 51 G HN 0.501 nan 8.290 nan 0.000 0.542 52 N N 0.645 119.368 118.700 0.037 0.000 2.188 52 N HA -0.033 4.705 4.740 -0.003 0.000 0.184 52 N C 2.220 177.785 175.510 0.092 0.000 1.018 52 N CA 0.700 53.793 53.050 0.073 0.000 0.858 52 N CB -0.167 38.384 38.487 0.108 0.000 0.989 52 N HN 0.368 nan 8.380 nan 0.000 0.426 53 I N 0.708 121.330 120.570 0.087 0.000 2.202 53 I HA -0.214 3.954 4.170 -0.003 0.000 0.242 53 I C 2.005 178.170 176.117 0.079 0.000 1.091 53 I CA 1.015 62.370 61.300 0.092 0.000 1.368 53 I CB -0.607 37.433 38.000 0.067 0.000 1.058 53 I HN 0.054 nan 8.210 nan 0.000 0.410 54 T N 0.779 115.367 114.554 0.057 0.000 2.699 54 T HA -0.227 4.121 4.350 -0.003 0.000 0.268 54 T C 1.893 176.625 174.700 0.053 0.000 1.036 54 T CA 1.511 63.640 62.100 0.050 0.000 1.147 54 T CB -0.217 68.668 68.868 0.029 0.000 0.862 54 T HN 0.310 nan 8.240 nan 0.000 0.446 55 K N 0.389 120.819 120.400 0.050 0.000 2.057 55 K HA 0.049 4.367 4.320 -0.003 0.000 0.207 55 K C 2.183 178.814 176.600 0.052 0.000 1.049 55 K CA 1.139 57.452 56.287 0.044 0.000 0.931 55 K CB -0.245 32.281 32.500 0.043 0.000 0.714 55 K HN 0.343 nan 8.250 nan 0.000 0.440 56 I N 0.859 121.476 120.570 0.077 0.000 2.353 56 I HA -0.217 3.951 4.170 -0.003 0.000 0.248 56 I C 2.408 178.591 176.117 0.110 0.000 1.119 56 I CA 0.922 62.275 61.300 0.088 0.000 1.417 56 I CB -0.092 37.989 38.000 0.136 0.000 1.078 56 I HN 0.085 nan 8.210 nan 0.000 0.421 57 K N 1.706 122.183 120.400 0.129 0.000 2.097 57 K HA -0.145 4.173 4.320 -0.003 0.000 0.206 57 K C 2.092 178.782 176.600 0.150 0.000 1.049 57 K CA 1.476 57.874 56.287 0.185 0.000 0.933 57 K CB -0.101 32.489 32.500 0.151 0.000 0.717 57 K HN 0.280 nan 8.250 nan 0.000 0.442 58 A N 0.160 123.028 122.820 0.079 0.000 2.119 58 A HA -0.019 4.299 4.320 -0.003 0.000 0.217 58 A C 2.003 179.587 177.584 0.001 0.000 1.153 58 A CA 1.116 53.177 52.037 0.041 0.000 0.692 58 A CB -0.108 18.911 19.000 0.031 0.000 0.799 58 A HN 0.179 nan 8.150 nan 0.000 0.458 59 V N -1.800 118.086 119.914 -0.047 0.000 2.685 59 V HA -0.125 3.993 4.120 -0.003 0.000 0.244 59 V C 2.190 178.105 176.094 -0.299 0.000 1.054 59 V CA 1.486 63.639 62.300 -0.246 0.000 1.076 59 V CB -0.817 30.775 31.823 -0.386 0.000 0.725 59 V HN 0.724 nan 8.190 nan 0.000 0.467 60 Y N 1.620 121.815 120.300 -0.176 0.000 2.133 60 Y HA -0.221 4.327 4.550 -0.004 0.000 0.287 60 Y C 2.297 178.272 175.900 0.125 0.000 1.134 60 Y CA 1.979 60.099 58.100 0.034 0.000 1.133 60 Y CB -0.539 37.968 38.460 0.078 0.000 0.987 60 Y HN 0.271 nan 8.280 nan 0.000 0.502 61 D N -0.149 120.147 120.400 -0.174 0.000 2.203 61 D HA -0.213 4.425 4.640 -0.003 0.000 0.199 61 D C 2.306 178.515 176.300 -0.151 0.000 0.997 61 D CA 2.192 56.048 54.000 -0.240 0.000 0.863 61 D CB -0.572 40.209 40.800 -0.031 0.000 0.928 61 D HN 0.652 nan 8.370 nan 0.000 0.458 62 T N -1.784 112.750 114.554 -0.035 0.000 2.699 62 T HA -0.222 4.126 4.350 -0.003 0.000 0.268 62 T C 0.994 175.724 174.700 0.050 0.000 1.036 62 T CA 1.223 63.349 62.100 0.044 0.000 1.147 62 T CB 0.025 68.972 68.868 0.131 0.000 0.862 62 T HN -0.081 nan 8.240 nan 0.000 0.446 63 N N 0.875 119.631 118.700 0.093 0.000 2.827 63 N HA 0.359 5.097 4.740 -0.003 0.000 0.240 63 N C -2.765 172.751 175.510 0.010 0.000 1.352 63 N CA -1.702 51.369 53.050 0.036 0.000 0.760 63 N CB 1.645 40.149 38.487 0.028 0.000 1.426 63 N HN -0.078 nan 8.380 nan 0.000 0.561 64 P HA -0.131 nan 4.420 nan 0.000 0.217 64 P C 0.872 178.250 177.300 0.129 0.000 1.148 64 P CA 1.230 64.250 63.100 -0.134 0.000 0.828 64 P CB 0.427 32.030 31.700 -0.162 0.000 0.783 65 A N -0.094 122.749 122.820 0.038 0.000 1.854 65 A HA -0.177 4.141 4.320 -0.003 0.000 0.214 65 A C 2.291 179.863 177.584 -0.020 0.000 1.192 65 A CA 1.540 53.591 52.037 0.024 0.000 0.611 65 A CB -1.132 17.860 19.000 -0.013 0.000 0.832 65 A HN 0.069 nan 8.150 nan 0.000 0.442 66 K N -1.640 118.683 120.400 -0.128 0.000 2.147 66 K HA -0.098 4.220 4.320 -0.003 0.000 0.205 66 K C -0.174 176.185 176.600 -0.401 0.000 1.049 66 K CA 1.125 57.207 56.287 -0.342 0.000 0.936 66 K CB -0.140 32.013 32.500 -0.579 0.000 0.722 66 K HN 0.415 nan 8.250 nan 0.000 0.446 67 F N 0.371 120.384 119.950 0.105 0.000 2.923 67 F HA 0.316 4.841 4.527 -0.003 0.000 0.314 67 F C 1.457 177.419 175.800 0.269 0.000 1.196 67 F CA -0.511 57.595 58.000 0.177 0.000 1.320 67 F CB 0.290 39.424 39.000 0.222 0.000 0.953 67 F HN -0.092 nan 8.300 nan 0.000 0.505 68 R N -0.366 120.316 120.500 0.303 0.000 2.092 68 R HA -0.068 4.270 4.340 -0.003 0.000 0.231 68 R C 1.093 177.485 176.300 0.153 0.000 1.119 68 R CA 1.386 57.644 56.100 0.265 0.000 0.970 68 R CB 0.098 30.494 30.300 0.160 0.000 0.864 68 R HN 0.312 nan 8.270 nan 0.000 0.440 69 T N -1.732 112.895 114.554 0.121 0.000 2.927 69 T HA 0.304 4.652 4.350 -0.003 0.000 0.286 69 T C 1.185 175.926 174.700 0.067 0.000 1.040 69 T CA -0.813 61.322 62.100 0.059 0.000 1.010 69 T CB 1.270 70.155 68.868 0.029 0.000 1.177 69 T HN 0.079 nan 8.240 nan 0.000 0.546 70 L N 1.244 122.465 121.223 -0.003 0.000 2.313 70 L HA 0.041 4.379 4.340 -0.003 0.000 0.214 70 L C 2.702 179.583 176.870 0.018 0.000 1.119 70 L CA 0.723 55.555 54.840 -0.013 0.000 0.809 70 L CB -0.479 41.501 42.059 -0.132 0.000 0.933 70 L HN 0.672 nan 8.230 nan 0.000 0.449 71 Q N 0.636 120.442 119.800 0.009 0.000 2.050 71 Q HA -0.169 4.169 4.340 -0.003 0.000 0.202 71 Q C 2.072 178.095 176.000 0.038 0.000 0.980 71 Q CA 1.684 57.492 55.803 0.008 0.000 0.840 71 Q CB 0.044 28.780 28.738 -0.004 0.000 0.898 71 Q HN 0.411 nan 8.270 nan 0.000 0.424 72 N N -0.031 118.710 118.700 0.068 0.000 2.043 72 N HA -0.150 4.588 4.740 -0.003 0.000 0.193 72 N C 1.723 177.354 175.510 0.202 0.000 1.037 72 N CA 1.353 54.456 53.050 0.089 0.000 0.851 72 N CB -0.408 38.135 38.487 0.093 0.000 1.027 72 N HN 0.251 nan 8.380 nan 0.000 0.422 73 I N 0.552 121.325 120.570 0.338 0.000 2.091 73 I HA -0.320 3.848 4.170 -0.003 0.000 0.240 73 I C 1.919 178.219 176.117 0.305 0.000 1.046 73 I CA 1.214 62.766 61.300 0.420 0.000 1.306 73 I CB -0.297 37.847 38.000 0.240 0.000 1.018 73 I HN 0.072 nan 8.210 nan 0.000 0.404 74 L N 0.476 121.826 121.223 0.211 0.000 2.083 74 L HA -0.220 4.118 4.340 -0.003 0.000 0.209 74 L C 2.618 179.540 176.870 0.086 0.000 1.083 74 L CA 1.949 56.946 54.840 0.261 0.000 0.752 74 L CB -0.786 41.355 42.059 0.136 0.000 0.899 74 L HN 0.402 nan 8.230 nan 0.000 0.433 75 E N -1.336 118.854 120.200 -0.016 0.000 2.076 75 E HA -0.126 4.222 4.350 -0.003 0.000 0.190 75 E C 2.081 178.578 176.600 -0.171 0.000 0.979 75 E CA 1.291 57.598 56.400 -0.154 0.000 0.807 75 E CB -0.556 29.081 29.700 -0.105 0.000 0.761 75 E HN 0.242 nan 8.360 nan 0.000 0.454 76 V N 1.644 121.528 119.914 -0.050 0.000 2.626 76 V HA -0.171 3.947 4.120 -0.003 0.000 0.252 76 V C 2.079 178.158 176.094 -0.026 0.000 1.067 76 V CA 1.904 64.173 62.300 -0.052 0.000 1.081 76 V CB -0.387 31.396 31.823 -0.066 0.000 0.686 76 V HN 0.274 nan 8.190 nan 0.000 0.468 77 E N -0.202 120.043 120.200 0.075 0.000 2.158 77 E HA -0.200 4.148 4.350 -0.003 0.000 0.191 77 E C 2.213 178.719 176.600 -0.157 0.000 0.982 77 E CA 0.758 57.240 56.400 0.136 0.000 0.823 77 E CB -0.027 30.002 29.700 0.548 0.000 0.766 77 E HN 0.486 nan 8.360 nan 0.000 0.468 78 K N 1.123 121.047 120.400 -0.793 0.000 2.152 78 K HA -0.202 4.116 4.320 -0.003 0.000 0.206 78 K C 2.119 178.448 176.600 -0.451 0.000 1.048 78 K CA 1.127 56.727 56.287 -1.146 0.000 0.933 78 K CB 0.147 31.748 32.500 -1.497 0.000 0.721 78 K HN -0.044 nan 8.250 nan 0.000 0.447 79 E N 0.361 120.359 120.200 -0.336 0.000 2.072 79 E HA -0.153 4.195 4.350 -0.003 0.000 0.191 79 E C 1.888 178.363 176.600 -0.208 0.000 0.985 79 E CA 1.278 57.544 56.400 -0.223 0.000 0.801 79 E CB 0.031 29.618 29.700 -0.187 0.000 0.750 79 E HN 0.422 nan 8.360 nan 0.000 0.452 80 M N -0.593 118.822 119.600 -0.308 0.000 2.236 80 M HA -0.082 4.395 4.480 -0.003 0.000 0.266 80 M C -0.010 176.010 176.300 -0.467 0.000 1.070 80 M CA 0.839 55.864 55.300 -0.459 0.000 1.137 80 M CB 0.142 32.317 32.600 -0.709 0.000 1.378 80 M HN -0.085 nan 8.290 nan 0.000 0.426 81 Y N -0.738 119.603 120.300 0.068 0.000 2.393 81 Y HA 0.579 5.127 4.550 -0.003 0.000 0.341 81 Y C 0.932 176.883 175.900 0.085 0.000 0.988 81 Y CA -1.270 56.888 58.100 0.097 0.000 1.078 81 Y CB 0.475 39.032 38.460 0.162 0.000 1.203 81 Y HN -0.032 nan 8.280 nan 0.000 0.453 82 G N 1.250 110.171 108.800 0.200 0.000 2.587 82 G HA2 0.096 4.054 3.960 -0.003 0.000 0.197 82 G HA3 0.096 4.054 3.960 -0.003 0.000 0.197 82 G C 1.363 176.362 174.900 0.166 0.000 1.540 82 G CA 0.477 45.652 45.100 0.125 0.000 0.910 82 G HN 0.762 nan 8.290 nan 0.000 0.437 83 A N -0.689 122.212 122.820 0.135 0.000 2.119 83 A HA 0.143 4.461 4.320 -0.003 0.000 0.216 83 A C 2.099 179.773 177.584 0.149 0.000 1.152 83 A CA 1.474 53.589 52.037 0.130 0.000 0.708 83 A CB -0.267 18.783 19.000 0.083 0.000 0.805 83 A HN 0.461 nan 8.150 nan 0.000 0.460 84 E N -0.900 119.396 120.200 0.161 0.000 2.051 84 E HA -0.182 4.166 4.350 -0.003 0.000 0.192 84 E C 0.334 177.026 176.600 0.153 0.000 0.991 84 E CA 0.355 56.826 56.400 0.118 0.000 0.799 84 E CB -0.155 29.596 29.700 0.085 0.000 0.748 84 E HN 0.730 nan 8.360 nan 0.000 0.449 85 W N 2.549 123.898 121.300 0.083 0.000 2.293 85 W HA -0.062 4.597 4.660 -0.002 0.000 0.342 85 W C -1.475 175.078 176.519 0.057 0.000 1.274 85 W CA -0.918 56.483 57.345 0.093 0.000 1.290 85 W CB 0.606 30.157 29.460 0.151 0.000 1.176 85 W HN 0.015 nan 8.180 nan 0.000 0.570 86 P HA -0.030 nan 4.420 nan 0.000 0.251 86 P C 0.036 176.988 177.300 -0.580 0.000 1.223 86 P CA 0.599 62.917 63.100 -1.303 0.000 0.796 86 P CB 0.167 31.026 31.700 -1.403 0.000 1.068 87 K N 0.995 121.241 120.400 -0.257 0.000 2.989 87 K HA 0.278 4.596 4.320 -0.003 0.000 0.264 87 K C -0.830 175.692 176.600 -0.131 0.000 1.228 87 K CA -0.101 56.107 56.287 -0.132 0.000 1.186 87 K CB -0.677 31.756 32.500 -0.111 0.000 1.409 87 K HN -0.105 nan 8.250 nan 0.000 0.271 88 V N 0.617 120.438 119.914 -0.155 0.000 3.000 88 V HA 0.541 4.659 4.120 -0.003 0.000 0.300 88 V C 0.243 176.279 176.094 -0.097 0.000 1.251 88 V CA 0.339 62.520 62.300 -0.198 0.000 0.972 88 V CB 1.446 33.059 31.823 -0.350 0.000 1.065 88 V HN 0.794 nan 8.190 nan 0.000 0.431 89 G N 4.683 113.418 108.800 -0.107 0.000 2.596 89 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.295 89 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.295 89 G C 1.228 176.166 174.900 0.063 0.000 1.240 89 G CA 0.906 46.013 45.100 0.012 0.000 0.985 89 G HN 2.278 nan 8.290 nan 0.000 0.555 90 A N -1.854 121.020 122.820 0.091 0.000 1.969 90 A HA 0.140 4.458 4.320 -0.003 0.000 0.218 90 A C 2.606 180.269 177.584 0.131 0.000 1.169 90 A CA 3.044 55.132 52.037 0.085 0.000 0.635 90 A CB -1.003 18.014 19.000 0.028 0.000 0.810 90 A HN 1.269 nan 8.150 nan 0.000 0.445 91 T N 0.263 114.913 114.554 0.160 0.000 2.652 91 T HA -0.175 4.173 4.350 -0.003 0.000 0.267 91 T C 1.841 176.618 174.700 0.128 0.000 1.039 91 T CA 1.640 63.833 62.100 0.156 0.000 1.153 91 T CB -0.427 68.470 68.868 0.049 0.000 0.863 91 T HN 0.326 nan 8.240 nan 0.000 0.428 92 L N 1.480 122.736 121.223 0.055 0.000 2.046 92 L HA 0.053 4.391 4.340 -0.003 0.000 0.208 92 L C 2.627 179.606 176.870 0.182 0.000 1.077 92 L CA 1.936 56.832 54.840 0.094 0.000 0.747 92 L CB -1.179 40.935 42.059 0.092 0.000 0.896 92 L HN 0.241 nan 8.230 nan 0.000 0.432 93 A N -0.671 122.239 122.820 0.150 0.000 1.883 93 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 93 A C 2.243 179.917 177.584 0.151 0.000 1.186 93 A CA 2.084 54.215 52.037 0.156 0.000 0.624 93 A CB -1.042 18.024 19.000 0.110 0.000 0.822 93 A HN 0.492 nan 8.150 nan 0.000 0.444 94 L N -1.051 120.247 121.223 0.125 0.000 2.156 94 L HA 0.014 4.352 4.340 -0.003 0.000 0.208 94 L C 2.350 179.122 176.870 -0.162 0.000 1.095 94 L CA 2.028 56.918 54.840 0.083 0.000 0.770 94 L CB -0.450 41.709 42.059 0.167 0.000 0.914 94 L HN 0.516 nan 8.230 nan 0.000 0.439 95 M N -2.001 117.426 119.600 -0.288 0.000 2.117 95 M HA -0.262 4.216 4.480 -0.003 0.000 0.262 95 M C 1.977 177.876 176.300 -0.669 0.000 1.065 95 M CA 2.165 57.007 55.300 -0.764 0.000 1.114 95 M CB -0.230 32.016 32.600 -0.590 0.000 1.361 95 M HN 0.359 nan 8.290 nan 0.000 0.408 96 W N -0.236 120.897 121.300 -0.278 0.000 2.443 96 W HA -0.094 4.564 4.660 -0.003 0.000 0.296 96 W C 2.025 178.474 176.519 -0.117 0.000 1.202 96 W CA 0.154 57.371 57.345 -0.213 0.000 1.312 96 W CB -0.508 28.879 29.460 -0.123 0.000 1.120 96 W HN 0.202 nan 8.180 nan 0.000 0.536 97 L N 2.209 123.524 121.223 0.152 0.000 2.042 97 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 97 L C 2.452 179.412 176.870 0.149 0.000 1.076 97 L CA 2.345 57.287 54.840 0.170 0.000 0.749 97 L CB -1.033 41.139 42.059 0.189 0.000 0.893 97 L HN 0.105 nan 8.230 nan 0.000 0.432 98 K N -0.936 119.472 120.400 0.015 0.000 2.097 98 K HA -0.189 4.129 4.320 -0.003 0.000 0.205 98 K C 2.124 178.829 176.600 0.176 0.000 1.050 98 K CA 1.501 57.819 56.287 0.051 0.000 0.938 98 K CB -0.504 31.879 32.500 -0.195 0.000 0.718 98 K HN 0.272 nan 8.250 nan 0.000 0.442 99 R N 0.542 121.051 120.500 0.015 0.000 2.120 99 R HA -0.056 4.282 4.340 -0.003 0.000 0.234 99 R C 2.555 178.999 176.300 0.240 0.000 1.123 99 R CA 1.428 57.589 56.100 0.102 0.000 0.975 99 R CB -0.411 29.796 30.300 -0.155 0.000 0.866 99 R HN 0.534 nan 8.270 nan 0.000 0.446 100 G N 0.355 109.322 108.800 0.280 0.000 2.426 100 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.214 100 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.214 100 G C 1.380 176.577 174.900 0.494 0.000 1.156 100 G CA 0.010 45.361 45.100 0.418 0.000 0.802 100 G HN 0.089 nan 8.290 nan 0.000 0.534 101 L N 0.019 121.480 121.223 0.397 0.000 2.093 101 L HA 0.016 4.354 4.340 -0.003 0.000 0.208 101 L C 2.869 179.939 176.870 0.333 0.000 1.085 101 L CA 1.025 56.121 54.840 0.427 0.000 0.755 101 L CB -0.262 41.985 42.059 0.314 0.000 0.904 101 L HN 0.141 nan 8.230 nan 0.000 0.435 102 R N 0.607 121.253 120.500 0.244 0.000 2.070 102 R HA -0.243 4.095 4.340 -0.003 0.000 0.233 102 R C 2.224 178.676 176.300 0.253 0.000 1.137 102 R CA 1.778 57.963 56.100 0.142 0.000 0.945 102 R CB -1.169 29.175 30.300 0.074 0.000 0.845 102 R HN 0.199 nan 8.270 nan 0.000 0.430 103 F N 0.967 121.026 119.950 0.183 0.000 2.045 103 F HA -0.280 4.245 4.527 -0.004 0.000 0.297 103 F C 1.979 177.940 175.800 0.268 0.000 1.114 103 F CA 2.173 60.301 58.000 0.214 0.000 1.207 103 F CB -0.823 38.330 39.000 0.255 0.000 0.964 103 F HN 0.113 nan 8.300 nan 0.000 0.486 104 I N 0.194 120.863 120.570 0.165 0.000 2.087 104 I HA -0.412 3.756 4.170 -0.003 0.000 0.240 104 I C 2.715 178.982 176.117 0.251 0.000 1.054 104 I CA 2.066 63.437 61.300 0.118 0.000 1.311 104 I CB -0.841 37.354 38.000 0.325 0.000 1.024 104 I HN 0.386 nan 8.210 nan 0.000 0.402 105 Q N 0.948 120.986 119.800 0.397 0.000 2.045 105 Q HA -0.235 4.103 4.340 -0.003 0.000 0.206 105 Q C 2.335 178.441 176.000 0.178 0.000 0.991 105 Q CA 2.719 58.743 55.803 0.368 0.000 0.851 105 Q CB -0.213 28.654 28.738 0.215 0.000 0.911 105 Q HN 0.412 nan 8.270 nan 0.000 0.418 106 V N 0.893 120.881 119.914 0.123 0.000 2.490 106 V HA -0.225 3.893 4.120 -0.003 0.000 0.250 106 V C 2.130 178.268 176.094 0.072 0.000 1.061 106 V CA 1.883 64.229 62.300 0.078 0.000 1.064 106 V CB -0.859 31.018 31.823 0.091 0.000 0.670 106 V HN 0.389 nan 8.190 nan 0.000 0.461 107 F N 0.383 120.270 119.950 -0.106 0.000 2.113 107 F HA -0.101 4.424 4.527 -0.004 0.000 0.297 107 F C 2.043 177.796 175.800 -0.078 0.000 1.103 107 F CA 1.617 59.520 58.000 -0.163 0.000 1.248 107 F CB -0.211 38.559 39.000 -0.383 0.000 0.999 107 F HN 0.004 nan 8.300 nan 0.000 0.475 108 L N -0.133 121.081 121.223 -0.015 0.000 2.083 108 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 108 L C 2.465 179.282 176.870 -0.088 0.000 1.083 108 L CA 1.419 56.217 54.840 -0.070 0.000 0.752 108 L CB -0.759 41.362 42.059 0.103 0.000 0.899 108 L HN 0.239 nan 8.230 nan 0.000 0.433 109 Q N -0.354 119.429 119.800 -0.028 0.000 2.079 109 Q HA -0.174 4.164 4.340 -0.003 0.000 0.200 109 Q C 2.445 178.401 176.000 -0.073 0.000 0.974 109 Q CA 1.938 57.724 55.803 -0.028 0.000 0.840 109 Q CB -0.208 28.532 28.738 0.004 0.000 0.898 109 Q HN 0.280 nan 8.270 nan 0.000 0.430 110 S N -0.662 114.975 115.700 -0.105 0.000 2.359 110 S HA -0.146 4.322 4.470 -0.003 0.000 0.224 110 S C 1.827 176.331 174.600 -0.161 0.000 1.035 110 S CA 1.422 59.552 58.200 -0.117 0.000 1.018 110 S CB -0.366 62.764 63.200 -0.116 0.000 0.876 110 S HN 0.473 nan 8.310 nan 0.000 0.448 111 I N 0.841 121.245 120.570 -0.277 0.000 2.142 111 I HA -0.234 3.934 4.170 -0.003 0.000 0.240 111 I C 2.542 178.582 176.117 -0.129 0.000 1.078 111 I CA 1.190 62.345 61.300 -0.242 0.000 1.343 111 I CB -0.612 37.184 38.000 -0.339 0.000 1.046 111 I HN 0.416 nan 8.210 nan 0.000 0.405 112 C N 0.637 119.872 119.300 -0.109 0.000 2.411 112 C HA -0.191 4.267 4.460 -0.003 0.000 0.279 112 C C 2.090 177.050 174.990 -0.049 0.000 1.288 112 C CA 0.853 59.832 59.018 -0.064 0.000 1.764 112 C CB -1.278 26.436 27.740 -0.045 0.000 1.974 112 C HN 0.497 nan 8.230 nan 0.000 0.498 113 D N -0.176 120.193 120.400 -0.052 0.000 2.378 113 D HA 0.197 4.835 4.640 -0.003 0.000 0.227 113 D C 1.673 177.953 176.300 -0.033 0.000 1.012 113 D CA 1.148 55.125 54.000 -0.037 0.000 0.905 113 D CB -0.370 40.410 40.800 -0.033 0.000 0.895 113 D HN 0.549 nan 8.370 nan 0.000 0.532 114 G N 0.864 109.640 108.800 -0.041 0.000 2.176 114 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.252 114 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.252 114 G C -0.126 174.759 174.900 -0.024 0.000 1.024 114 G CA -0.135 44.947 45.100 -0.030 0.000 0.755 114 G HN 0.374 nan 8.290 nan 0.000 0.507 115 E N 0.236 120.416 120.200 -0.033 0.000 2.316 115 E HA 0.514 4.862 4.350 -0.003 0.000 0.275 115 E C 0.823 177.417 176.600 -0.011 0.000 1.029 115 E CA 0.008 56.396 56.400 -0.019 0.000 0.871 115 E CB 0.535 30.221 29.700 -0.022 0.000 1.022 115 E HN 0.765 nan 8.360 nan 0.000 0.418 116 R N 1.064 121.571 120.500 0.010 0.000 2.712 116 R HA 0.263 4.601 4.340 -0.003 0.000 0.272 116 R C -1.545 174.781 176.300 0.043 0.000 1.032 116 R CA -0.990 55.128 56.100 0.030 0.000 0.874 116 R CB 0.721 31.038 30.300 0.029 0.000 1.256 116 R HN 0.276 nan 8.270 nan 0.000 0.468 117 D N 1.285 121.727 120.400 0.071 0.000 2.393 117 D HA 0.059 4.697 4.640 -0.003 0.000 0.232 117 D C 0.500 176.824 176.300 0.040 0.000 1.192 117 D CA -0.140 53.906 54.000 0.076 0.000 0.882 117 D CB 1.091 41.981 40.800 0.149 0.000 1.038 117 D HN 0.483 nan 8.370 nan 0.000 0.499 118 E N 2.950 123.156 120.200 0.009 0.000 2.284 118 E HA -0.214 4.134 4.350 -0.003 0.000 0.200 118 E C 1.003 177.565 176.600 -0.064 0.000 1.008 118 E CA 0.798 57.188 56.400 -0.016 0.000 0.829 118 E CB 0.133 29.824 29.700 -0.016 0.000 0.744 118 E HN 0.521 nan 8.360 nan 0.000 0.491 119 N N 0.078 118.701 118.700 -0.128 0.000 2.216 119 N HA -0.087 4.651 4.740 -0.003 0.000 0.183 119 N C 0.342 175.564 175.510 -0.480 0.000 1.017 119 N CA 0.924 53.767 53.050 -0.344 0.000 0.861 119 N CB 0.047 38.241 38.487 -0.488 0.000 0.986 119 N HN 0.268 nan 8.380 nan 0.000 0.428 120 H N -1.286 117.814 119.070 0.050 0.000 2.379 120 H HA 0.269 4.823 4.556 -0.003 0.000 0.229 120 H C -1.774 173.597 175.328 0.072 0.000 1.423 120 H CA -1.394 54.695 56.048 0.069 0.000 1.375 120 H CB 1.412 31.222 29.762 0.080 0.000 1.592 120 H HN 0.132 nan 8.280 nan 0.000 0.507 121 P HA -0.095 nan 4.420 nan 0.000 0.220 121 P C 1.307 178.671 177.300 0.106 0.000 1.148 121 P CA 1.008 64.160 63.100 0.088 0.000 0.803 121 P CB 0.540 32.268 31.700 0.046 0.000 0.782 122 N N -1.088 117.697 118.700 0.143 0.000 2.314 122 N HA 0.097 4.835 4.740 -0.003 0.000 0.200 122 N C 0.112 175.792 175.510 0.283 0.000 1.135 122 N CA 0.041 53.196 53.050 0.175 0.000 0.835 122 N CB -0.366 38.190 38.487 0.116 0.000 0.989 122 N HN 0.048 nan 8.380 nan 0.000 0.478 123 L N 0.343 121.703 121.223 0.229 0.000 2.400 123 L HA 0.399 4.737 4.340 -0.003 0.000 0.264 123 L C 0.998 177.935 176.870 0.111 0.000 1.061 123 L CA -0.664 54.272 54.840 0.160 0.000 0.799 123 L CB 1.284 43.415 42.059 0.119 0.000 1.240 123 L HN 0.083 nan 8.230 nan 0.000 0.461 124 I N -3.241 117.378 120.570 0.082 0.000 3.817 124 I HA 0.263 4.431 4.170 -0.003 0.000 0.325 124 I C 1.446 177.642 176.117 0.132 0.000 1.550 124 I CA -0.286 61.072 61.300 0.098 0.000 1.100 124 I CB 0.297 38.368 38.000 0.118 0.000 1.216 124 I HN 0.483 nan 8.210 nan 0.000 0.481 125 R N 1.419 121.978 120.500 0.099 0.000 2.096 125 R HA -0.095 4.243 4.340 -0.003 0.000 0.235 125 R C 2.358 178.735 176.300 0.128 0.000 1.127 125 R CA 1.982 58.143 56.100 0.102 0.000 0.968 125 R CB -0.277 30.067 30.300 0.073 0.000 0.861 125 R HN 0.587 nan 8.270 nan 0.000 0.440 126 V N -0.501 119.484 119.914 0.118 0.000 2.379 126 V HA -0.158 3.960 4.120 -0.003 0.000 0.245 126 V C 1.617 177.788 176.094 0.127 0.000 1.044 126 V CA 1.617 63.985 62.300 0.114 0.000 1.036 126 V CB -0.636 31.240 31.823 0.088 0.000 0.664 126 V HN 0.223 nan 8.190 nan 0.000 0.453 127 N N 1.823 120.595 118.700 0.120 0.000 2.223 127 N HA -0.081 4.657 4.740 -0.003 0.000 0.185 127 N C 1.853 177.572 175.510 0.348 0.000 1.016 127 N CA 1.923 55.043 53.050 0.118 0.000 0.863 127 N CB -0.214 38.198 38.487 -0.126 0.000 0.983 127 N HN 0.653 nan 8.380 nan 0.000 0.429 128 A N 0.362 123.410 122.820 0.380 0.000 2.044 128 A HA 0.068 4.386 4.320 -0.003 0.000 0.213 128 A C 2.321 180.131 177.584 0.378 0.000 1.169 128 A CA 0.817 53.056 52.037 0.337 0.000 0.724 128 A CB -0.417 18.675 19.000 0.153 0.000 0.840 128 A HN 0.154 nan 8.150 nan 0.000 0.463 129 T N 0.143 114.867 114.554 0.283 0.000 2.737 129 T HA -0.120 4.228 4.350 -0.003 0.000 0.265 129 T C 1.996 176.863 174.700 0.278 0.000 1.038 129 T CA 1.661 63.928 62.100 0.278 0.000 1.144 129 T CB -0.186 68.795 68.868 0.188 0.000 0.866 129 T HN 0.622 nan 8.240 nan 0.000 0.434 130 K N 1.392 121.921 120.400 0.215 0.000 2.034 130 K HA -0.161 4.157 4.320 -0.003 0.000 0.214 130 K C 2.403 179.129 176.600 0.210 0.000 1.051 130 K CA 1.622 58.011 56.287 0.170 0.000 0.931 130 K CB -0.450 32.123 32.500 0.123 0.000 0.715 130 K HN 0.257 nan 8.250 nan 0.000 0.446 131 A N 0.364 123.357 122.820 0.288 0.000 1.845 131 A HA -0.206 4.112 4.320 -0.003 0.000 0.215 131 A C 2.151 180.057 177.584 0.538 0.000 1.195 131 A CA 1.671 53.931 52.037 0.372 0.000 0.616 131 A CB -1.252 17.904 19.000 0.260 0.000 0.832 131 A HN 0.607 nan 8.150 nan 0.000 0.443 132 Y N 1.029 121.660 120.300 0.550 0.000 2.069 132 Y HA -0.281 4.267 4.550 -0.003 0.000 0.278 132 Y C 2.337 178.275 175.900 0.063 0.000 1.175 132 Y CA 2.476 60.715 58.100 0.232 0.000 1.134 132 Y CB -0.405 38.164 38.460 0.183 0.000 0.965 132 Y HN 0.509 nan 8.280 nan 0.000 0.498 133 E N -1.254 118.977 120.200 0.053 0.000 2.150 133 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 133 E C 1.836 178.362 176.600 -0.123 0.000 0.985 133 E CA 1.124 57.473 56.400 -0.085 0.000 0.814 133 E CB -0.087 29.643 29.700 0.051 0.000 0.752 133 E HN 0.446 nan 8.360 nan 0.000 0.466 134 M N -1.020 118.562 119.600 -0.029 0.000 2.441 134 M HA 0.170 4.648 4.480 -0.003 0.000 0.244 134 M C 1.550 177.848 176.300 -0.004 0.000 1.122 134 M CA 0.272 55.559 55.300 -0.021 0.000 1.041 134 M CB 0.641 33.250 32.600 0.016 0.000 1.438 134 M HN 0.057 nan 8.290 nan 0.000 0.484 135 A N -0.962 121.861 122.820 0.004 0.000 2.070 135 A HA 0.325 4.643 4.320 -0.003 0.000 0.202 135 A C 1.774 179.332 177.584 -0.044 0.000 1.277 135 A CA 0.312 52.386 52.037 0.061 0.000 0.872 135 A CB 0.449 19.579 19.000 0.218 0.000 0.933 135 A HN 0.386 nan 8.150 nan 0.000 0.475 136 L N -1.833 119.183 121.223 -0.345 0.000 2.758 136 L HA 0.216 4.554 4.340 -0.003 0.000 0.234 136 L C 2.089 178.390 176.870 -0.949 0.000 1.049 136 L CA 0.703 55.151 54.840 -0.653 0.000 0.908 136 L CB -0.086 41.421 42.059 -0.920 0.000 1.362 136 L HN 0.309 nan 8.230 nan 0.000 0.499 137 K N 1.616 121.364 120.400 -1.087 0.000 2.113 137 K HA -0.191 4.127 4.320 -0.003 0.000 0.208 137 K C 1.849 178.165 176.600 -0.475 0.000 1.047 137 K CA 1.573 57.351 56.287 -0.850 0.000 0.928 137 K CB 0.117 32.267 32.500 -0.584 0.000 0.716 137 K HN 0.190 nan 8.250 nan 0.000 0.446 138 K N -0.536 119.537 120.400 -0.544 0.000 2.152 138 K HA -0.177 4.141 4.320 -0.003 0.000 0.206 138 K C 1.021 177.235 176.600 -0.643 0.000 1.048 138 K CA 1.442 57.351 56.287 -0.631 0.000 0.933 138 K CB -0.136 31.801 32.500 -0.938 0.000 0.721 138 K HN 0.345 nan 8.250 nan 0.000 0.447 139 Y N -0.083 120.039 120.300 -0.297 0.000 2.571 139 Y HA 0.205 4.753 4.550 -0.004 0.000 0.275 139 Y C -0.031 175.895 175.900 0.043 0.000 1.179 139 Y CA -0.348 57.638 58.100 -0.191 0.000 1.242 139 Y CB -0.044 38.210 38.460 -0.343 0.000 1.126 139 Y HN 0.044 nan 8.280 nan 0.000 0.524 140 H N -0.362 118.727 119.070 0.032 0.000 2.539 140 H HA 0.470 5.024 4.556 -0.003 0.000 0.332 140 H C 0.640 175.994 175.328 0.042 0.000 1.031 140 H CA -0.951 55.119 56.048 0.037 0.000 1.206 140 H CB 1.472 31.239 29.762 0.008 0.000 1.446 140 H HN 0.391 nan 8.280 nan 0.000 0.496 141 G N 1.829 110.718 108.800 0.148 0.000 2.631 141 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.271 141 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.271 141 G C 1.011 175.964 174.900 0.088 0.000 1.302 141 G CA -0.559 44.596 45.100 0.091 0.000 1.002 141 G HN 0.941 nan 8.290 nan 0.000 0.519 142 W N -0.341 120.995 121.300 0.059 0.000 2.436 142 W HA -0.025 4.633 4.660 -0.003 0.000 0.284 142 W C 1.535 178.076 176.519 0.037 0.000 1.225 142 W CA 0.393 57.769 57.345 0.052 0.000 1.271 142 W CB -0.577 28.906 29.460 0.039 0.000 1.114 142 W HN 0.239 nan 8.180 nan 0.000 0.559 143 I N 1.898 121.978 120.570 -0.817 0.000 2.142 143 I HA -0.289 3.879 4.170 -0.003 0.000 0.240 143 I C 2.756 178.714 176.117 -0.266 0.000 1.078 143 I CA 1.764 62.628 61.300 -0.727 0.000 1.343 143 I CB -1.203 36.307 38.000 -0.817 0.000 1.046 143 I HN -0.220 nan 8.210 nan 0.000 0.405 144 V N -0.123 119.659 119.914 -0.219 0.000 2.427 144 V HA -0.288 3.830 4.120 -0.003 0.000 0.248 144 V C 2.404 178.500 176.094 0.005 0.000 1.051 144 V CA 1.655 63.858 62.300 -0.162 0.000 1.048 144 V CB -0.804 30.802 31.823 -0.361 0.000 0.666 144 V HN 0.487 nan 8.190 nan 0.000 0.456 145 Q N -0.237 119.615 119.800 0.087 0.000 2.084 145 Q HA -0.232 4.106 4.340 -0.003 0.000 0.202 145 Q C 2.392 178.459 176.000 0.112 0.000 0.978 145 Q CA 1.432 57.349 55.803 0.190 0.000 0.844 145 Q CB -0.223 28.665 28.738 0.251 0.000 0.898 145 Q HN 0.566 nan 8.270 nan 0.000 0.426 146 K N 0.438 120.904 120.400 0.110 0.000 2.147 146 K HA -0.119 4.199 4.320 -0.003 0.000 0.205 146 K C 2.027 178.610 176.600 -0.028 0.000 1.049 146 K CA 0.917 57.251 56.287 0.079 0.000 0.936 146 K CB -0.062 32.535 32.500 0.162 0.000 0.722 146 K HN 0.238 nan 8.250 nan 0.000 0.446 147 I N -0.101 120.436 120.570 -0.056 0.000 2.163 147 I HA -0.263 3.905 4.170 -0.003 0.000 0.240 147 I C 1.943 177.904 176.117 -0.260 0.000 1.081 147 I CA 1.350 62.553 61.300 -0.162 0.000 1.353 147 I CB -0.306 37.589 38.000 -0.176 0.000 1.054 147 I HN 0.015 nan 8.210 nan 0.000 0.407 148 F N 0.899 120.679 119.950 -0.283 0.000 2.234 148 F HA -0.225 4.300 4.527 -0.003 0.000 0.299 148 F C 2.740 178.278 175.800 -0.436 0.000 1.087 148 F CA 1.567 59.329 58.000 -0.397 0.000 1.340 148 F CB -0.557 38.060 39.000 -0.639 0.000 1.031 148 F HN 0.122 nan 8.300 nan 0.000 0.500 149 Q N 0.455 120.126 119.800 -0.214 0.000 2.050 149 Q HA -0.204 4.134 4.340 -0.003 0.000 0.202 149 Q C 2.403 178.001 176.000 -0.670 0.000 0.980 149 Q CA 1.742 57.352 55.803 -0.322 0.000 0.840 149 Q CB -0.313 28.344 28.738 -0.136 0.000 0.898 149 Q HN 0.339 nan 8.270 nan 0.000 0.424 150 A N 0.994 123.524 122.820 -0.483 0.000 1.892 150 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 150 A C 2.354 179.579 177.584 -0.600 0.000 1.188 150 A CA 2.108 53.848 52.037 -0.496 0.000 0.631 150 A CB -1.316 17.557 19.000 -0.212 0.000 0.822 150 A HN 0.616 nan 8.150 nan 0.000 0.447 151 A N -0.588 121.894 122.820 -0.563 0.000 1.908 151 A HA -0.089 4.229 4.320 -0.003 0.000 0.218 151 A C 2.128 179.420 177.584 -0.486 0.000 1.181 151 A CA 1.888 53.505 52.037 -0.701 0.000 0.627 151 A CB -0.733 17.853 19.000 -0.689 0.000 0.818 151 A HN 0.788 nan 8.150 nan 0.000 0.445 152 L N -0.171 120.826 121.223 -0.376 0.000 1.978 152 L HA -0.222 4.116 4.340 -0.003 0.000 0.218 152 L C 2.053 178.833 176.870 -0.149 0.000 1.075 152 L CA 2.416 57.132 54.840 -0.207 0.000 0.767 152 L CB -1.129 40.793 42.059 -0.229 0.000 0.890 152 L HN 0.657 nan 8.230 nan 0.000 0.434 153 Y N -1.540 118.723 120.300 -0.062 0.000 2.506 153 Y HA 0.605 5.153 4.550 -0.003 0.000 0.333 153 Y C 1.356 177.207 175.900 -0.083 0.000 1.177 153 Y CA -0.106 57.955 58.100 -0.064 0.000 1.292 153 Y CB -1.611 36.813 38.460 -0.060 0.000 1.124 153 Y HN 0.186 nan 8.280 nan 0.000 0.507 154 A N 0.011 122.831 122.820 0.001 0.000 2.538 154 A HA 0.709 5.027 4.320 -0.003 0.000 0.269 154 A C 1.160 178.839 177.584 0.158 0.000 1.231 154 A CA -0.098 51.946 52.037 0.011 0.000 0.948 154 A CB -0.608 18.303 19.000 -0.148 0.000 1.110 154 A HN 0.424 nan 8.150 nan 0.000 0.529 155 A N 1.712 124.621 122.820 0.148 0.000 2.498 155 A HA 0.539 4.857 4.320 -0.003 0.000 0.239 155 A C -1.967 175.607 177.584 -0.016 0.000 1.068 155 A CA -0.646 51.475 52.037 0.140 0.000 0.766 155 A CB -0.243 18.794 19.000 0.061 0.000 1.003 155 A HN 0.335 nan 8.150 nan 0.000 0.497 156 P HA 0.363 nan 4.420 nan 0.000 0.284 156 P C -0.944 176.292 177.300 -0.106 0.000 1.292 156 P CA -0.488 62.570 63.100 -0.070 0.000 0.800 156 P CB 0.257 31.977 31.700 0.032 0.000 1.188 157 Y N -0.072 120.277 120.300 0.082 0.000 2.411 157 Y HA 0.073 4.621 4.550 -0.003 0.000 0.333 157 Y C 2.225 178.191 175.900 0.110 0.000 1.186 157 Y CA 0.344 58.493 58.100 0.081 0.000 1.381 157 Y CB 0.285 38.788 38.460 0.071 0.000 1.273 157 Y HN 0.424 nan 8.280 nan 0.000 0.546 158 K N 0.951 121.515 120.400 0.273 0.000 2.044 158 K HA -0.238 4.080 4.320 -0.003 0.000 0.210 158 K C 2.066 178.796 176.600 0.215 0.000 1.049 158 K CA 2.017 58.436 56.287 0.220 0.000 0.927 158 K CB -0.128 32.458 32.500 0.144 0.000 0.713 158 K HN 0.858 nan 8.250 nan 0.000 0.443 159 S N 0.928 116.727 115.700 0.166 0.000 2.359 159 S HA -0.181 4.287 4.470 -0.003 0.000 0.224 159 S C 1.548 176.212 174.600 0.107 0.000 1.035 159 S CA 1.616 59.876 58.200 0.099 0.000 1.018 159 S CB -0.507 62.725 63.200 0.054 0.000 0.876 159 S HN 0.311 nan 8.310 nan 0.000 0.448 160 D N 0.787 121.287 120.400 0.167 0.000 2.144 160 D HA -0.007 4.631 4.640 -0.003 0.000 0.199 160 D C 1.526 177.920 176.300 0.157 0.000 0.984 160 D CA 0.844 54.936 54.000 0.154 0.000 0.834 160 D CB -0.552 40.373 40.800 0.209 0.000 0.955 160 D HN 0.444 nan 8.370 nan 0.000 0.465 161 F N 1.663 121.639 119.950 0.043 0.000 2.046 161 F HA -0.165 4.360 4.527 -0.004 0.000 0.297 161 F C 2.112 177.899 175.800 -0.022 0.000 1.123 161 F CA 1.287 59.291 58.000 0.007 0.000 1.199 161 F CB -0.658 38.353 39.000 0.017 0.000 0.972 161 F HN -0.120 nan 8.300 nan 0.000 0.474 162 L N 0.076 121.172 121.223 -0.211 0.000 2.046 162 L HA -0.240 4.098 4.340 -0.003 0.000 0.208 162 L C 2.600 179.327 176.870 -0.239 0.000 1.077 162 L CA 1.549 56.184 54.840 -0.342 0.000 0.747 162 L CB -0.883 41.080 42.059 -0.160 0.000 0.896 162 L HN 0.096 nan 8.230 nan 0.000 0.432 163 K N 0.209 120.541 120.400 -0.113 0.000 2.032 163 K HA -0.290 4.028 4.320 -0.003 0.000 0.218 163 K C 2.187 178.737 176.600 -0.082 0.000 1.054 163 K CA 1.978 58.223 56.287 -0.070 0.000 0.941 163 K CB -0.347 32.144 32.500 -0.015 0.000 0.720 163 K HN 0.344 nan 8.250 nan 0.000 0.449 164 A N 1.201 123.974 122.820 -0.078 0.000 1.940 164 A HA -0.144 4.174 4.320 -0.003 0.000 0.219 164 A C 2.043 179.588 177.584 -0.065 0.000 1.176 164 A CA 1.308 53.318 52.037 -0.045 0.000 0.631 164 A CB -0.632 18.369 19.000 0.001 0.000 0.814 164 A HN 0.275 nan 8.150 nan 0.000 0.446 165 L N 0.338 121.443 121.223 -0.197 0.000 2.447 165 L HA -0.092 4.246 4.340 -0.003 0.000 0.225 165 L C 1.136 177.940 176.870 -0.110 0.000 1.148 165 L CA 0.715 55.423 54.840 -0.219 0.000 0.808 165 L CB -0.604 41.111 42.059 -0.572 0.000 0.928 165 L HN 0.588 nan 8.230 nan 0.000 0.448 172 T N -0.325 114.208 114.554 -0.034 0.000 2.814 172 T HA 0.392 4.740 4.350 -0.003 0.000 0.284 172 T C 0.965 175.639 174.700 -0.043 0.000 0.998 172 T CA 0.447 62.527 62.100 -0.033 0.000 0.935 172 T CB 1.668 70.520 68.868 -0.026 0.000 1.167 172 T HN 0.739 nan 8.240 nan 0.000 0.545 173 E N -0.164 120.013 120.200 -0.039 0.000 2.072 173 E HA -0.150 4.198 4.350 -0.003 0.000 0.191 173 E C 2.000 178.571 176.600 -0.049 0.000 0.985 173 E CA 1.142 57.515 56.400 -0.046 0.000 0.801 173 E CB -0.044 29.636 29.700 -0.033 0.000 0.750 173 E HN 0.772 nan 8.360 nan 0.000 0.452 174 E N 0.749 120.927 120.200 -0.038 0.000 2.107 174 E HA -0.139 4.209 4.350 -0.003 0.000 0.191 174 E C 1.625 178.202 176.600 -0.039 0.000 0.982 174 E CA 1.057 57.436 56.400 -0.036 0.000 0.809 174 E CB 0.119 29.803 29.700 -0.026 0.000 0.756 174 E HN 0.237 nan 8.360 nan 0.000 0.459 175 E N -0.656 119.521 120.200 -0.038 0.000 2.265 175 E HA -0.173 4.175 4.350 -0.003 0.000 0.196 175 E C 1.940 178.508 176.600 -0.054 0.000 0.996 175 E CA 0.828 57.205 56.400 -0.038 0.000 0.832 175 E CB -0.123 29.557 29.700 -0.033 0.000 0.756 175 E HN 0.340 nan 8.360 nan 0.000 0.491 176 C N -0.004 119.253 119.300 -0.071 0.000 2.522 176 C HA 0.063 4.521 4.460 -0.003 0.000 0.280 176 C C 2.364 177.290 174.990 -0.106 0.000 1.303 176 C CA 0.078 59.033 59.018 -0.106 0.000 1.709 176 C CB -0.841 26.818 27.740 -0.135 0.000 2.071 176 C HN 0.382 nan 8.230 nan 0.000 0.492 177 L N 0.878 122.051 121.223 -0.084 0.000 1.970 177 L HA -0.174 4.164 4.340 -0.003 0.000 0.212 177 L C 2.725 179.566 176.870 -0.049 0.000 1.071 177 L CA 2.235 57.033 54.840 -0.069 0.000 0.751 177 L CB -0.834 41.193 42.059 -0.054 0.000 0.889 177 L HN 0.414 nan 8.230 nan 0.000 0.432 178 E N -0.196 119.981 120.200 -0.038 0.000 2.114 178 E HA -0.319 4.029 4.350 -0.003 0.000 0.199 178 E C 2.152 178.742 176.600 -0.016 0.000 1.008 178 E CA 1.518 57.904 56.400 -0.023 0.000 0.810 178 E CB -0.109 29.578 29.700 -0.020 0.000 0.739 178 E HN 0.308 nan 8.360 nan 0.000 0.456 179 K N 0.454 120.837 120.400 -0.029 0.000 2.217 179 K HA -0.087 4.231 4.320 -0.003 0.000 0.202 179 K C 1.933 178.534 176.600 0.002 0.000 1.051 179 K CA 0.650 56.925 56.287 -0.020 0.000 0.952 179 K CB 0.100 32.572 32.500 -0.048 0.000 0.736 179 K HN 0.107 nan 8.250 nan 0.000 0.453 180 I N 0.229 120.786 120.570 -0.022 0.000 2.333 180 I HA -0.192 3.976 4.170 -0.003 0.000 0.246 180 I C 2.151 178.328 176.117 0.100 0.000 1.106 180 I CA 0.772 62.087 61.300 0.026 0.000 1.411 180 I CB -0.080 37.886 38.000 -0.057 0.000 1.082 180 I HN 0.053 nan 8.210 nan 0.000 0.420 181 R N 0.510 121.032 120.500 0.036 0.000 2.117 181 R HA -0.207 4.131 4.340 -0.003 0.000 0.243 181 R C 2.272 178.591 176.300 0.032 0.000 1.143 181 R CA 1.430 57.546 56.100 0.026 0.000 0.968 181 R CB -0.509 29.793 30.300 0.003 0.000 0.863 181 R HN 0.301 nan 8.270 nan 0.000 0.444 182 L N -0.282 120.967 121.223 0.045 0.000 2.005 182 L HA -0.147 4.191 4.340 -0.003 0.000 0.207 182 L C 2.181 179.092 176.870 0.070 0.000 1.072 182 L CA 1.275 56.143 54.840 0.046 0.000 0.744 182 L CB -0.333 41.753 42.059 0.045 0.000 0.895 182 L HN 0.107 nan 8.230 nan 0.000 0.433 183 F N 0.130 120.063 119.950 -0.029 0.000 2.120 183 F HA -0.274 4.251 4.527 -0.003 0.000 0.300 183 F C 1.977 177.793 175.800 0.026 0.000 1.095 183 F CA 1.778 59.761 58.000 -0.029 0.000 1.249 183 F CB -0.430 38.510 39.000 -0.100 0.000 0.995 183 F HN -0.028 nan 8.300 nan 0.000 0.480 184 L N -0.461 120.647 121.223 -0.191 0.000 2.261 184 L HA -0.214 4.124 4.340 -0.003 0.000 0.216 184 L C 2.317 179.102 176.870 -0.141 0.000 1.114 184 L CA 0.604 55.325 54.840 -0.198 0.000 0.777 184 L CB -0.766 41.300 42.059 0.011 0.000 0.910 184 L HN 0.093 nan 8.230 nan 0.000 0.440 185 V N 0.150 120.002 119.914 -0.103 0.000 2.214 185 V HA -0.337 3.781 4.120 -0.003 0.000 0.247 185 V C 1.876 177.929 176.094 -0.070 0.000 1.051 185 V CA 2.238 64.501 62.300 -0.062 0.000 1.003 185 V CB -0.540 31.263 31.823 -0.033 0.000 0.635 185 V HN 0.536 nan 8.190 nan 0.000 0.447 186 N N -1.743 116.908 118.700 -0.082 0.000 2.461 186 N HA -0.027 4.711 4.740 -0.003 0.000 0.188 186 N C 1.321 176.807 175.510 -0.039 0.000 1.134 186 N CA 0.450 53.473 53.050 -0.044 0.000 0.878 186 N CB -0.045 38.438 38.487 -0.008 0.000 0.972 186 N HN 0.672 nan 8.380 nan 0.000 0.456 187 Y N 1.080 121.188 120.300 -0.321 0.000 2.230 187 Y HA 0.043 4.591 4.550 -0.003 0.000 0.294 187 Y C 2.203 178.018 175.900 -0.141 0.000 1.120 187 Y CA 1.176 59.083 58.100 -0.321 0.000 1.129 187 Y CB -0.376 37.604 38.460 -0.800 0.000 1.040 187 Y HN -0.092 nan 8.280 nan 0.000 0.519 188 T N 0.854 115.331 114.554 -0.128 0.000 2.674 188 T HA -0.198 4.150 4.350 -0.003 0.000 0.265 188 T C 2.104 176.728 174.700 -0.126 0.000 1.039 188 T CA 1.801 63.816 62.100 -0.142 0.000 1.150 188 T CB -0.882 67.947 68.868 -0.065 0.000 0.864 188 T HN 0.442 nan 8.240 nan 0.000 0.427 189 A N 1.031 123.803 122.820 -0.080 0.000 1.940 189 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 189 A C 2.527 180.084 177.584 -0.045 0.000 1.176 189 A CA 2.190 54.195 52.037 -0.053 0.000 0.631 189 A CB -1.215 17.766 19.000 -0.033 0.000 0.814 189 A HN 0.491 nan 8.150 nan 0.000 0.446 190 T N -0.076 114.451 114.554 -0.045 0.000 2.857 190 T HA -0.006 4.342 4.350 -0.003 0.000 0.266 190 T C 1.734 176.421 174.700 -0.022 0.000 1.048 190 T CA 1.400 63.495 62.100 -0.008 0.000 1.139 190 T CB -0.318 68.590 68.868 0.066 0.000 0.874 190 T HN 0.452 nan 8.240 nan 0.000 0.455 191 I N 0.926 121.443 120.570 -0.088 0.000 2.406 191 I HA -0.098 4.070 4.170 -0.003 0.000 0.249 191 I C 2.267 178.387 176.117 0.005 0.000 1.122 191 I CA 0.842 62.109 61.300 -0.056 0.000 1.431 191 I CB -0.299 37.584 38.000 -0.194 0.000 1.087 191 I HN 0.063 nan 8.210 nan 0.000 0.424 192 D N 0.852 121.217 120.400 -0.058 0.000 2.126 192 D HA -0.185 4.453 4.640 -0.003 0.000 0.190 192 D C 2.358 178.683 176.300 0.042 0.000 1.001 192 D CA 1.322 55.302 54.000 -0.033 0.000 0.841 192 D CB -0.462 40.309 40.800 -0.049 0.000 0.949 192 D HN 0.074 nan 8.370 nan 0.000 0.446 193 V N 0.907 120.835 119.914 0.024 0.000 2.231 193 V HA -0.273 3.845 4.120 -0.003 0.000 0.248 193 V C 2.510 178.646 176.094 0.069 0.000 1.054 193 V CA 1.573 63.892 62.300 0.032 0.000 1.015 193 V CB -0.448 31.377 31.823 0.003 0.000 0.638 193 V HN 0.220 nan 8.190 nan 0.000 0.444 194 I N -1.736 118.878 120.570 0.073 0.000 2.361 194 I HA -0.275 3.893 4.170 -0.003 0.000 0.251 194 I C 2.324 178.535 176.117 0.158 0.000 1.133 194 I CA 1.665 63.024 61.300 0.098 0.000 1.413 194 I CB -0.434 37.587 38.000 0.035 0.000 1.073 194 I HN 0.272 nan 8.210 nan 0.000 0.424 195 Y N 1.524 121.817 120.300 -0.011 0.000 2.200 195 Y HA -0.232 4.316 4.550 -0.004 0.000 0.290 195 Y C 2.590 178.512 175.900 0.035 0.000 1.137 195 Y CA 1.674 59.760 58.100 -0.023 0.000 1.163 195 Y CB -0.368 38.059 38.460 -0.055 0.000 0.988 195 Y HN 0.289 nan 8.280 nan 0.000 0.518 196 E N -0.504 119.799 120.200 0.172 0.000 2.046 196 E HA -0.246 4.102 4.350 -0.003 0.000 0.190 196 E C 2.236 178.889 176.600 0.088 0.000 0.982 196 E CA 1.336 57.799 56.400 0.106 0.000 0.800 196 E CB -0.625 29.116 29.700 0.069 0.000 0.756 196 E HN 0.440 nan 8.360 nan 0.000 0.449 197 M N 0.405 120.057 119.600 0.086 0.000 2.143 197 M HA -0.248 4.230 4.480 -0.003 0.000 0.258 197 M C 1.754 178.061 176.300 0.012 0.000 1.071 197 M CA 1.679 57.005 55.300 0.045 0.000 1.088 197 M CB -0.153 32.467 32.600 0.034 0.000 1.360 197 M HN 0.092 nan 8.290 nan 0.000 0.404 198 Y N 0.246 120.517 120.300 -0.048 0.000 2.133 198 Y HA -0.179 4.369 4.550 -0.003 0.000 0.287 198 Y C 2.616 178.492 175.900 -0.042 0.000 1.134 198 Y CA 2.343 60.397 58.100 -0.077 0.000 1.133 198 Y CB -0.929 37.414 38.460 -0.196 0.000 0.987 198 Y HN 0.268 nan 8.280 nan 0.000 0.502 199 T N -0.146 114.468 114.554 0.100 0.000 2.788 199 T HA -0.219 4.129 4.350 -0.003 0.000 0.268 199 T C 1.878 176.605 174.700 0.044 0.000 1.044 199 T CA 1.230 63.365 62.100 0.058 0.000 1.139 199 T CB -0.242 68.659 68.868 0.054 0.000 0.867 199 T HN 0.257 nan 8.240 nan 0.000 0.454 200 Q N 0.747 120.570 119.800 0.039 0.000 2.029 200 Q HA -0.057 4.281 4.340 -0.003 0.000 0.209 200 Q C 1.796 177.809 176.000 0.020 0.000 0.999 200 Q CA 1.599 57.417 55.803 0.024 0.000 0.857 200 Q CB -0.285 28.462 28.738 0.016 0.000 0.926 200 Q HN 0.451 nan 8.270 nan 0.000 0.415 201 M N 0.760 120.367 119.600 0.012 0.000 2.551 201 M HA 0.055 4.533 4.480 -0.003 0.000 0.252 201 M C -0.702 175.676 176.300 0.129 0.000 1.219 201 M CA 0.167 55.490 55.300 0.039 0.000 0.978 201 M CB 0.246 32.852 32.600 0.010 0.000 1.533 201 M HN 0.183 nan 8.290 nan 0.000 0.474 202 N N -1.317 117.439 118.700 0.094 0.000 2.714 202 N HA -0.228 4.510 4.740 -0.003 0.000 0.250 202 N C 0.393 175.971 175.510 0.113 0.000 1.117 202 N CA 1.002 54.124 53.050 0.121 0.000 0.719 202 N CB -1.677 36.901 38.487 0.151 0.000 1.081 202 N HN 0.558 nan 8.380 nan 0.000 0.557 203 A N -0.882 121.940 122.820 0.004 0.000 2.169 203 A HA 0.160 4.477 4.320 -0.003 0.000 0.210 203 A C 0.840 178.372 177.584 -0.086 0.000 1.168 203 A CA 0.291 52.174 52.037 -0.256 0.000 0.813 203 A CB 0.187 18.864 19.000 -0.538 0.000 0.861 203 A HN 0.291 nan 8.150 nan 0.000 0.481 204 E N 0.261 120.489 120.200 0.048 0.000 2.360 204 E HA 0.451 4.799 4.350 -0.003 0.000 0.269 204 E C -0.481 176.069 176.600 -0.083 0.000 1.022 204 E CA 0.207 56.591 56.400 -0.027 0.000 0.887 204 E CB 0.275 29.940 29.700 -0.058 0.000 0.990 204 E HN 0.389 nan 8.360 nan 0.000 0.426 205 L N 3.506 124.640 121.223 -0.149 0.000 2.260 205 L HA 0.493 4.831 4.340 -0.003 0.000 0.265 205 L C 0.378 177.198 176.870 -0.082 0.000 1.015 205 L CA -0.753 54.055 54.840 -0.054 0.000 0.826 205 L CB 1.370 43.472 42.059 0.072 0.000 1.373 205 L HN 0.633 nan 8.230 nan 0.000 0.450 206 N N -1.886 116.843 118.700 0.049 0.000 2.116 206 N HA 0.072 4.810 4.740 -0.003 0.000 0.230 206 N C -1.059 174.525 175.510 0.122 0.000 1.326 206 N CA -0.378 52.734 53.050 0.104 0.000 0.867 206 N CB 0.602 39.136 38.487 0.079 0.000 1.174 206 N HN 0.462 nan 8.380 nan 0.000 0.506 207 Y N 0.998 121.356 120.300 0.096 0.000 2.480 207 Y HA 0.297 4.845 4.550 -0.004 0.000 0.338 207 Y C -0.008 176.027 175.900 0.226 0.000 1.220 207 Y CA -0.696 57.481 58.100 0.128 0.000 1.430 207 Y CB 0.583 39.112 38.460 0.114 0.000 1.311 207 Y HN -0.253 nan 8.280 nan 0.000 0.575 208 K N 3.692 124.236 120.400 0.240 0.000 2.143 208 K HA 0.486 4.804 4.320 -0.003 0.000 0.272 208 K C -0.312 176.454 176.600 0.277 0.000 1.001 208 K CA -0.892 55.521 56.287 0.210 0.000 0.915 208 K CB 1.684 34.276 32.500 0.153 0.000 1.047 208 K HN 0.701 nan 8.250 nan 0.000 0.458 209 V N 0.000 120.051 119.914 0.229 0.000 2.409 209 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 209 V CA 0.000 62.360 62.300 0.100 0.000 1.235 209 V CB 0.000 31.762 31.823 -0.101 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556