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 3lee_1_B DATA FIRST_RESID 37 DATA SEQUENCE SSSLKTCYKY LNQTSRSFAA VIQALDGEMR NAVCIFYLVL RALDTLEDDM DATA SEQUENCE TISVEKKVPL LHNFHSFLYQ PDWRFMESKE KDRQVLEDFP TISLEFRNLA DATA SEQUENCE EKYQTVIADI CRRMGIGMAE FLDKHVTSEQ EWDKYCHYVA GLVGIGLSRL DATA SEQUENCE FSASEFEDPL VGEDTERANS MGLFLQKTNI IRDYLEDQQG GREFWPQEVW DATA SEQUENCE SRYVKKLGDF AKPENIDLAV QCLNELITNA LHHIPDVITY LSRLRNQSVF DATA SEQUENCE NFCAIPQVMA IATLAACYNN QQVFKGAVKI XXXXXXXXXX DATNMPAVKA DATA SEQUENCE IIYQYMEEIY HRIPDSDPSS SKTRQIISTI RTQN 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.622 174.600 0.037 0.000 1.055 37 S CA 0.000 58.220 58.200 0.033 0.000 1.107 37 S CB 0.000 63.223 63.200 0.039 0.000 0.593 38 S N 2.894 118.610 115.700 0.028 0.000 2.399 38 S HA -0.136 4.335 4.470 0.002 0.000 0.231 38 S C 2.121 176.737 174.600 0.027 0.000 1.022 38 S CA 1.495 59.708 58.200 0.022 0.000 0.983 38 S CB -0.950 62.259 63.200 0.016 0.000 0.803 38 S HN 1.676 nan 8.310 nan 0.000 0.480 39 S N 1.321 117.043 115.700 0.037 0.000 2.447 39 S HA 0.118 4.589 4.470 0.002 0.000 0.233 39 S C 1.665 176.298 174.600 0.055 0.000 1.006 39 S CA 0.593 58.819 58.200 0.044 0.000 0.957 39 S CB -0.451 62.776 63.200 0.045 0.000 0.773 39 S HN 0.498 nan 8.310 nan 0.000 0.507 40 L N 0.023 121.290 121.223 0.073 0.000 2.354 40 L HA 0.336 4.677 4.340 0.002 0.000 0.212 40 L C 2.459 179.437 176.870 0.180 0.000 1.091 40 L CA 0.515 55.428 54.840 0.122 0.000 0.828 40 L CB -0.126 42.023 42.059 0.149 0.000 0.973 40 L HN 0.159 nan 8.230 nan 0.000 0.461 41 K N -0.626 119.841 120.400 0.111 0.000 2.057 41 K HA -0.166 4.156 4.320 0.002 0.000 0.207 41 K C 1.940 178.556 176.600 0.027 0.000 1.049 41 K CA 2.022 58.362 56.287 0.087 0.000 0.931 41 K CB -0.162 32.356 32.500 0.029 0.000 0.714 41 K HN 0.484 nan 8.250 nan 0.000 0.440 42 T N -1.711 112.813 114.554 -0.050 0.000 2.995 42 T HA -0.077 4.274 4.350 0.002 0.000 0.269 42 T C 2.193 176.677 174.700 -0.361 0.000 1.091 42 T CA 0.752 62.708 62.100 -0.239 0.000 1.128 42 T CB -0.603 68.139 68.868 -0.210 0.000 0.891 42 T HN 0.157 nan 8.240 nan 0.000 0.492 43 C N 0.765 120.022 119.300 -0.072 0.000 2.491 43 C HA 0.010 4.471 4.460 0.002 0.000 0.283 43 C C 2.338 177.311 174.990 -0.029 0.000 1.238 43 C CA 0.510 59.539 59.018 0.017 0.000 1.735 43 C CB -1.484 26.234 27.740 -0.036 0.000 2.080 43 C HN 0.592 nan 8.230 nan 0.000 0.463 44 Y N 1.238 121.549 120.300 0.017 0.000 2.365 44 Y HA -0.183 4.369 4.550 0.002 0.000 0.287 44 Y C 2.540 178.434 175.900 -0.010 0.000 1.162 44 Y CA 1.594 59.703 58.100 0.014 0.000 1.260 44 Y CB -0.427 38.035 38.460 0.003 0.000 0.976 44 Y HN 0.337 nan 8.280 nan 0.000 0.548 45 K N -0.419 120.005 120.400 0.040 0.000 2.025 45 K HA -0.188 4.134 4.320 0.002 0.000 0.207 45 K C 1.692 178.303 176.600 0.017 0.000 1.049 45 K CA 1.551 57.815 56.287 -0.039 0.000 0.933 45 K CB -0.547 31.840 32.500 -0.188 0.000 0.714 45 K HN 0.292 nan 8.250 nan 0.000 0.438 46 Y N 1.154 121.500 120.300 0.076 0.000 2.224 46 Y HA -0.206 4.345 4.550 0.002 0.000 0.289 46 Y C 2.235 178.185 175.900 0.082 0.000 1.146 46 Y CA 0.785 58.935 58.100 0.084 0.000 1.182 46 Y CB -0.822 37.693 38.460 0.092 0.000 0.983 46 Y HN 0.058 nan 8.280 nan 0.000 0.524 47 L N 0.592 121.929 121.223 0.190 0.000 2.012 47 L HA -0.246 4.095 4.340 0.002 0.000 0.210 47 L C 1.595 178.478 176.870 0.022 0.000 1.073 47 L CA 2.119 56.989 54.840 0.051 0.000 0.748 47 L CB -0.824 41.212 42.059 -0.038 0.000 0.891 47 L HN 0.127 nan 8.230 nan 0.000 0.431 48 N N -1.402 117.341 118.700 0.073 0.000 2.409 48 N HA -0.154 4.588 4.740 0.002 0.000 0.179 48 N C 1.702 177.260 175.510 0.080 0.000 1.032 48 N CA 0.737 53.824 53.050 0.061 0.000 0.898 48 N CB -0.096 38.431 38.487 0.066 0.000 0.971 48 N HN 0.516 nan 8.380 nan 0.000 0.441 49 Q N 0.290 120.161 119.800 0.119 0.000 2.167 49 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 49 Q C 1.212 177.295 176.000 0.139 0.000 0.970 49 Q CA 1.667 57.551 55.803 0.136 0.000 0.855 49 Q CB 0.121 28.977 28.738 0.198 0.000 0.911 49 Q HN 0.471 nan 8.270 nan 0.000 0.438 50 T N -3.657 110.997 114.554 0.167 0.000 2.985 50 T HA 0.181 4.533 4.350 0.002 0.000 0.254 50 T C 0.501 175.345 174.700 0.241 0.000 1.021 50 T CA 0.119 62.343 62.100 0.207 0.000 0.957 50 T CB 0.713 69.754 68.868 0.288 0.000 1.047 50 T HN 0.038 nan 8.240 nan 0.000 0.511 51 S N 0.553 116.332 115.700 0.131 0.000 2.667 51 S HA 0.608 5.079 4.470 0.002 0.000 0.304 51 S C 1.389 176.031 174.600 0.071 0.000 1.135 51 S CA -0.076 58.169 58.200 0.076 0.000 1.125 51 S CB 0.875 63.859 63.200 -0.360 0.000 0.996 51 S HN 0.615 nan 8.310 nan 0.000 0.474 52 R N 3.005 123.568 120.500 0.106 0.000 2.096 52 R HA -0.037 4.304 4.340 0.002 0.000 0.229 52 R C 2.192 178.511 176.300 0.030 0.000 1.134 52 R CA 2.549 58.685 56.100 0.060 0.000 0.917 52 R CB -1.844 28.488 30.300 0.054 0.000 0.832 52 R HN 0.736 nan 8.270 nan 0.000 0.430 53 S N -0.843 114.882 115.700 0.043 0.000 2.496 53 S HA 0.182 4.654 4.470 0.002 0.000 0.224 53 S C 1.293 175.727 174.600 -0.277 0.000 0.996 53 S CA 0.721 58.827 58.200 -0.158 0.000 0.927 53 S CB 0.085 63.113 63.200 -0.287 0.000 0.774 53 S HN 0.492 nan 8.310 nan 0.000 0.524 54 F N 0.758 120.680 119.950 -0.048 0.000 2.728 54 F HA 0.474 5.002 4.527 0.002 0.000 0.314 54 F C 2.077 177.869 175.800 -0.013 0.000 1.094 54 F CA -0.173 57.813 58.000 -0.023 0.000 1.217 54 F CB -0.238 38.759 39.000 -0.005 0.000 1.056 54 F HN 0.112 nan 8.300 nan 0.000 0.577 55 A N 0.760 123.631 122.820 0.084 0.000 1.849 55 A HA -0.190 4.131 4.320 0.002 0.000 0.217 55 A C 2.429 180.069 177.584 0.093 0.000 1.202 55 A CA 2.436 54.504 52.037 0.051 0.000 0.629 55 A CB -1.249 17.768 19.000 0.029 0.000 0.834 55 A HN 0.287 nan 8.150 nan 0.000 0.447 56 A N -0.482 122.377 122.820 0.065 0.000 1.897 56 A HA 0.072 4.393 4.320 0.002 0.000 0.215 56 A C 2.382 180.020 177.584 0.091 0.000 1.181 56 A CA 2.301 54.373 52.037 0.058 0.000 0.620 56 A CB -1.326 17.688 19.000 0.024 0.000 0.821 56 A HN 1.242 nan 8.150 nan 0.000 0.443 57 V N -1.183 118.802 119.914 0.119 0.000 2.343 57 V HA -0.245 3.876 4.120 0.002 0.000 0.247 57 V C 2.224 178.499 176.094 0.303 0.000 1.051 57 V CA 2.011 64.429 62.300 0.196 0.000 1.036 57 V CB -1.039 30.897 31.823 0.189 0.000 0.654 57 V HN 0.470 nan 8.190 nan 0.000 0.451 58 I N 0.315 121.111 120.570 0.376 0.000 2.118 58 I HA -0.329 3.842 4.170 0.002 0.000 0.241 58 I C 3.046 179.252 176.117 0.147 0.000 1.070 58 I CA 2.492 63.938 61.300 0.243 0.000 1.327 58 I CB -0.581 37.564 38.000 0.242 0.000 1.034 58 I HN 0.353 nan 8.210 nan 0.000 0.405 59 Q N 0.142 120.033 119.800 0.151 0.000 2.291 59 Q HA -0.140 4.202 4.340 0.002 0.000 0.206 59 Q C 1.975 177.991 176.000 0.028 0.000 0.976 59 Q CA 1.359 57.220 55.803 0.096 0.000 0.875 59 Q CB -0.152 28.623 28.738 0.061 0.000 0.927 59 Q HN 0.597 nan 8.270 nan 0.000 0.450 60 A N -0.028 122.816 122.820 0.039 0.000 2.251 60 A HA 0.156 4.477 4.320 0.002 0.000 0.209 60 A C 0.457 178.025 177.584 -0.027 0.000 1.187 60 A CA -0.142 51.898 52.037 0.006 0.000 0.823 60 A CB 0.030 19.043 19.000 0.021 0.000 0.846 60 A HN 0.171 nan 8.150 nan 0.000 0.486 61 L N 1.116 122.317 121.223 -0.035 0.000 2.426 61 L HA 0.159 4.500 4.340 0.002 0.000 0.271 61 L C -0.386 176.386 176.870 -0.164 0.000 1.169 61 L CA -0.669 54.099 54.840 -0.119 0.000 0.836 61 L CB 0.459 42.438 42.059 -0.133 0.000 1.112 61 L HN 0.172 nan 8.230 nan 0.000 0.465 62 D N 2.110 122.319 120.400 -0.318 0.000 2.372 62 D HA 0.336 4.977 4.640 0.002 0.000 0.243 62 D C 0.734 176.866 176.300 -0.280 0.000 1.121 62 D CA 0.926 54.708 54.000 -0.365 0.000 0.898 62 D CB 1.199 41.610 40.800 -0.649 0.000 1.202 62 D HN 0.746 nan 8.370 nan 0.000 0.428 63 G N 2.068 110.855 108.800 -0.022 0.000 2.578 63 G HA2 -0.372 3.589 3.960 0.002 0.000 0.284 63 G HA3 -0.372 3.589 3.960 0.002 0.000 0.284 63 G C 0.953 175.983 174.900 0.216 0.000 1.283 63 G CA 0.376 45.600 45.100 0.207 0.000 0.944 63 G HN 0.606 nan 8.290 nan 0.000 0.558 64 E N 0.194 120.596 120.200 0.337 0.000 2.219 64 E HA -0.225 4.126 4.350 0.002 0.000 0.198 64 E C 2.542 179.240 176.600 0.163 0.000 0.998 64 E CA 1.723 58.293 56.400 0.282 0.000 0.818 64 E CB -0.233 29.701 29.700 0.390 0.000 0.741 64 E HN 0.637 nan 8.360 nan 0.000 0.477 65 M N -0.883 118.800 119.600 0.139 0.000 2.561 65 M HA 0.126 4.607 4.480 0.002 0.000 0.238 65 M C 1.870 178.145 176.300 -0.042 0.000 1.131 65 M CA 0.631 55.917 55.300 -0.024 0.000 1.046 65 M CB 0.222 32.870 32.600 0.080 0.000 1.532 65 M HN -0.142 nan 8.290 nan 0.000 0.497 66 R N 1.270 121.775 120.500 0.009 0.000 2.055 66 R HA -0.052 4.289 4.340 0.002 0.000 0.228 66 R C 1.471 177.843 176.300 0.120 0.000 1.143 66 R CA 1.893 58.026 56.100 0.054 0.000 0.945 66 R CB -0.083 30.261 30.300 0.074 0.000 0.841 66 R HN 0.385 nan 8.270 nan 0.000 0.429 67 N N 0.664 119.446 118.700 0.138 0.000 2.244 67 N HA -0.084 4.657 4.740 0.002 0.000 0.183 67 N C 1.462 176.998 175.510 0.044 0.000 1.016 67 N CA 1.275 54.406 53.050 0.136 0.000 0.866 67 N CB -0.250 38.330 38.487 0.155 0.000 0.980 67 N HN 0.337 nan 8.380 nan 0.000 0.430 68 A N 0.536 123.334 122.820 -0.038 0.000 1.858 68 A HA -0.087 4.234 4.320 0.002 0.000 0.216 68 A C 2.435 179.997 177.584 -0.038 0.000 1.190 68 A CA 1.432 53.381 52.037 -0.146 0.000 0.617 68 A CB -0.851 17.793 19.000 -0.593 0.000 0.827 68 A HN 0.083 nan 8.150 nan 0.000 0.443 69 V N -0.659 119.238 119.914 -0.028 0.000 2.295 69 V HA -0.319 3.803 4.120 0.002 0.000 0.246 69 V C 2.768 178.943 176.094 0.136 0.000 1.049 69 V CA 1.908 64.255 62.300 0.078 0.000 1.024 69 V CB -1.310 30.500 31.823 -0.022 0.000 0.648 69 V HN 0.841 nan 8.190 nan 0.000 0.447 70 C N 0.204 119.537 119.300 0.056 0.000 2.398 70 C HA -0.219 4.242 4.460 0.002 0.000 0.276 70 C C 2.548 177.561 174.990 0.039 0.000 1.222 70 C CA 1.458 60.461 59.018 -0.026 0.000 1.746 70 C CB -1.026 26.535 27.740 -0.299 0.000 2.039 70 C HN 0.517 nan 8.230 nan 0.000 0.470 71 I N 0.348 120.954 120.570 0.060 0.000 2.099 71 I HA -0.110 4.062 4.170 0.002 0.000 0.239 71 I C 2.307 178.569 176.117 0.243 0.000 1.066 71 I CA 1.915 63.300 61.300 0.142 0.000 1.324 71 I CB -1.101 37.005 38.000 0.176 0.000 1.037 71 I HN 0.392 nan 8.210 nan 0.000 0.401 72 F N 0.560 120.553 119.950 0.072 0.000 2.085 72 F HA -0.367 4.161 4.527 0.002 0.000 0.299 72 F C 2.603 178.430 175.800 0.044 0.000 1.096 72 F CA 2.010 60.039 58.000 0.048 0.000 1.227 72 F CB -1.280 37.722 39.000 0.003 0.000 0.983 72 F HN 0.260 nan 8.300 nan 0.000 0.482 73 Y N 0.331 120.574 120.300 -0.096 0.000 2.145 73 Y HA -0.206 4.345 4.550 0.002 0.000 0.286 73 Y C 2.269 178.096 175.900 -0.123 0.000 1.145 73 Y CA 2.084 60.050 58.100 -0.223 0.000 1.148 73 Y CB -0.733 37.647 38.460 -0.133 0.000 0.981 73 Y HN 0.123 nan 8.280 nan 0.000 0.507 74 L N -0.171 121.203 121.223 0.251 0.000 2.093 74 L HA -0.158 4.184 4.340 0.002 0.000 0.208 74 L C 2.655 179.587 176.870 0.103 0.000 1.085 74 L CA 1.428 56.387 54.840 0.197 0.000 0.755 74 L CB -0.847 41.352 42.059 0.234 0.000 0.904 74 L HN 0.407 nan 8.230 nan 0.000 0.435 75 V N -2.506 117.491 119.914 0.138 0.000 2.515 75 V HA -0.189 3.933 4.120 0.002 0.000 0.250 75 V C 2.202 178.331 176.094 0.058 0.000 1.058 75 V CA 1.258 63.721 62.300 0.271 0.000 1.064 75 V CB -0.320 31.655 31.823 0.255 0.000 0.675 75 V HN 0.245 nan 8.190 nan 0.000 0.461 76 L N 0.115 121.225 121.223 -0.187 0.000 2.240 76 L HA 0.195 4.536 4.340 0.002 0.000 0.211 76 L C 2.605 179.208 176.870 -0.444 0.000 1.106 76 L CA 1.750 56.356 54.840 -0.389 0.000 0.793 76 L CB -0.967 40.755 42.059 -0.561 0.000 0.927 76 L HN 0.397 nan 8.230 nan 0.000 0.446 77 R N 0.291 120.517 120.500 -0.457 0.000 2.062 77 R HA -0.055 4.286 4.340 0.002 0.000 0.231 77 R C 2.210 178.376 176.300 -0.224 0.000 1.136 77 R CA 1.735 57.595 56.100 -0.400 0.000 0.948 77 R CB -0.881 29.192 30.300 -0.379 0.000 0.845 77 R HN 0.261 nan 8.270 nan 0.000 0.430 78 A N 1.148 123.910 122.820 -0.097 0.000 1.873 78 A HA -0.198 4.123 4.320 0.002 0.000 0.218 78 A C 2.079 179.477 177.584 -0.310 0.000 1.193 78 A CA 1.845 53.868 52.037 -0.023 0.000 0.629 78 A CB -1.043 18.146 19.000 0.316 0.000 0.826 78 A HN 0.398 nan 8.150 nan 0.000 0.447 79 L N 0.435 121.232 121.223 -0.710 0.000 1.990 79 L HA -0.206 4.135 4.340 0.002 0.000 0.213 79 L C 1.898 178.457 176.870 -0.519 0.000 1.072 79 L CA 2.971 57.190 54.840 -1.034 0.000 0.755 79 L CB -1.008 40.426 42.059 -1.043 0.000 0.889 79 L HN 0.504 nan 8.230 nan 0.000 0.432 80 D N -1.998 118.175 120.400 -0.380 0.000 2.269 80 D HA -0.124 4.517 4.640 0.002 0.000 0.208 80 D C 1.746 177.946 176.300 -0.168 0.000 0.963 80 D CA 1.141 54.990 54.000 -0.253 0.000 0.864 80 D CB 0.138 40.791 40.800 -0.244 0.000 0.936 80 D HN 0.396 nan 8.370 nan 0.000 0.505 81 T N -0.354 114.104 114.554 -0.160 0.000 3.067 81 T HA 0.085 4.436 4.350 0.002 0.000 0.261 81 T C 1.858 176.518 174.700 -0.066 0.000 1.110 81 T CA 0.216 62.269 62.100 -0.079 0.000 1.113 81 T CB 0.154 68.997 68.868 -0.042 0.000 0.917 81 T HN 0.165 nan 8.240 nan 0.000 0.499 82 L N 0.518 121.662 121.223 -0.133 0.000 2.095 82 L HA 0.087 4.428 4.340 0.002 0.000 0.204 82 L C 2.819 179.631 176.870 -0.096 0.000 1.080 82 L CA 1.016 55.770 54.840 -0.143 0.000 0.759 82 L CB -0.400 41.523 42.059 -0.228 0.000 0.914 82 L HN 0.182 nan 8.230 nan 0.000 0.439 83 E N 0.489 120.623 120.200 -0.110 0.000 2.110 83 E HA -0.241 4.110 4.350 0.002 0.000 0.193 83 E C 1.079 177.676 176.600 -0.005 0.000 0.988 83 E CA 1.385 57.752 56.400 -0.056 0.000 0.804 83 E CB 0.138 29.797 29.700 -0.069 0.000 0.745 83 E HN 0.455 nan 8.360 nan 0.000 0.458 84 D N 0.588 120.984 120.400 -0.007 0.000 2.348 84 D HA -0.041 4.600 4.640 0.002 0.000 0.211 84 D C 0.148 176.464 176.300 0.026 0.000 0.998 84 D CA 0.245 54.261 54.000 0.026 0.000 0.873 84 D CB -0.080 40.733 40.800 0.022 0.000 0.925 84 D HN 0.067 nan 8.370 nan 0.000 0.524 85 D N 1.116 121.527 120.400 0.019 0.000 2.352 85 D HA 0.003 4.644 4.640 0.002 0.000 0.245 85 D C 0.942 177.264 176.300 0.037 0.000 1.224 85 D CA -0.123 53.899 54.000 0.037 0.000 0.879 85 D CB 0.745 41.580 40.800 0.058 0.000 1.057 85 D HN -0.150 nan 8.370 nan 0.000 0.491 86 M N 2.349 121.969 119.600 0.033 0.000 2.561 86 M HA -0.036 4.446 4.480 0.002 0.000 0.238 86 M C 1.660 177.977 176.300 0.028 0.000 1.131 86 M CA 0.471 55.786 55.300 0.025 0.000 1.046 86 M CB -0.696 31.914 32.600 0.017 0.000 1.532 86 M HN 0.361 nan 8.290 nan 0.000 0.497 87 T N -2.510 112.068 114.554 0.040 0.000 3.107 87 T HA 0.295 4.646 4.350 0.002 0.000 0.249 87 T C 0.702 175.439 174.700 0.061 0.000 1.096 87 T CA -0.121 62.004 62.100 0.042 0.000 1.012 87 T CB -0.116 68.775 68.868 0.038 0.000 0.977 87 T HN 0.203 nan 8.240 nan 0.000 0.527 88 I N 2.899 123.514 120.570 0.075 0.000 2.371 88 I HA 0.235 4.407 4.170 0.002 0.000 0.290 88 I C 0.201 176.351 176.117 0.055 0.000 1.028 88 I CA -0.781 60.574 61.300 0.091 0.000 1.345 88 I CB 1.079 39.137 38.000 0.096 0.000 1.407 88 I HN 0.111 nan 8.210 nan 0.000 0.501 89 S N 4.547 120.279 115.700 0.053 0.000 2.563 89 S HA 0.017 4.488 4.470 0.002 0.000 0.284 89 S C 1.555 176.170 174.600 0.026 0.000 1.331 89 S CA -0.758 57.462 58.200 0.034 0.000 1.047 89 S CB 1.426 64.646 63.200 0.032 0.000 0.859 89 S HN 0.475 nan 8.310 nan 0.000 0.514 90 V N 2.352 122.275 119.914 0.015 0.000 2.324 90 V HA -0.252 3.869 4.120 0.002 0.000 0.250 90 V C 2.465 178.562 176.094 0.005 0.000 1.060 90 V CA 2.364 64.668 62.300 0.008 0.000 1.042 90 V CB -0.997 30.827 31.823 0.001 0.000 0.650 90 V HN 1.008 nan 8.190 nan 0.000 0.450 91 E N 0.421 120.625 120.200 0.007 0.000 2.147 91 E HA -0.284 4.067 4.350 0.002 0.000 0.199 91 E C 2.129 178.738 176.600 0.014 0.000 1.005 91 E CA 1.911 58.315 56.400 0.005 0.000 0.810 91 E CB -0.056 29.651 29.700 0.010 0.000 0.736 91 E HN 0.662 nan 8.360 nan 0.000 0.460 92 K N -0.183 120.236 120.400 0.031 0.000 2.141 92 K HA 0.026 4.347 4.320 0.002 0.000 0.202 92 K C 2.239 178.865 176.600 0.043 0.000 1.045 92 K CA 0.563 56.881 56.287 0.053 0.000 0.971 92 K CB -0.050 32.501 32.500 0.084 0.000 0.795 92 K HN -0.055 nan 8.250 nan 0.000 0.459 93 K N 1.432 121.848 120.400 0.026 0.000 2.103 93 K HA -0.134 4.187 4.320 0.002 0.000 0.207 93 K C 1.988 178.598 176.600 0.017 0.000 1.048 93 K CA 1.096 57.387 56.287 0.008 0.000 0.930 93 K CB 0.007 32.509 32.500 0.003 0.000 0.716 93 K HN -0.085 nan 8.250 nan 0.000 0.444 94 V N 1.341 121.260 119.914 0.008 0.000 2.237 94 V HA -0.177 3.944 4.120 0.002 0.000 0.245 94 V C -1.047 175.039 176.094 -0.013 0.000 1.046 94 V CA 1.847 64.145 62.300 -0.005 0.000 1.007 94 V CB -1.071 30.708 31.823 -0.074 0.000 0.638 94 V HN 0.294 nan 8.190 nan 0.000 0.445 95 P HA -0.176 nan 4.420 nan 0.000 0.216 95 P C 1.970 179.337 177.300 0.112 0.000 1.150 95 P CA 1.557 64.660 63.100 0.005 0.000 0.843 95 P CB -0.050 31.670 31.700 0.033 0.000 0.787 96 L N -1.627 119.673 121.223 0.129 0.000 2.017 96 L HA -0.172 4.169 4.340 0.002 0.000 0.208 96 L C 2.426 179.368 176.870 0.120 0.000 1.073 96 L CA 1.417 56.378 54.840 0.202 0.000 0.745 96 L CB -0.754 41.378 42.059 0.122 0.000 0.894 96 L HN -0.040 nan 8.230 nan 0.000 0.432 97 L N -1.618 119.647 121.223 0.069 0.000 2.027 97 L HA -0.245 4.097 4.340 0.002 0.000 0.206 97 L C 2.560 179.450 176.870 0.033 0.000 1.074 97 L CA 1.082 55.926 54.840 0.007 0.000 0.745 97 L CB -0.882 41.178 42.059 0.000 0.000 0.898 97 L HN 0.269 nan 8.230 nan 0.000 0.433 98 H N 0.144 119.185 119.070 -0.048 0.000 2.390 98 H HA -0.120 4.437 4.556 0.002 0.000 0.298 98 H C 1.532 176.849 175.328 -0.018 0.000 1.106 98 H CA 1.502 57.535 56.048 -0.024 0.000 1.297 98 H CB -0.043 29.713 29.762 -0.009 0.000 1.375 98 H HN 0.252 nan 8.280 nan 0.000 0.509 99 N N -0.757 117.904 118.700 -0.065 0.000 2.203 99 N HA 0.010 4.751 4.740 0.002 0.000 0.207 99 N C 0.927 175.691 175.510 -1.243 0.000 1.130 99 N CA -0.096 52.686 53.050 -0.446 0.000 0.861 99 N CB -0.055 38.278 38.487 -0.257 0.000 1.005 99 N HN 0.184 nan 8.380 nan 0.000 0.507 100 F N 3.122 122.459 119.950 -1.022 0.000 2.046 100 F HA -0.262 4.266 4.527 0.002 0.000 0.297 100 F C 2.719 177.923 175.800 -0.993 0.000 1.123 100 F CA 1.910 59.166 58.000 -1.239 0.000 1.199 100 F CB -0.382 38.278 39.000 -0.566 0.000 0.972 100 F HN 0.285 nan 8.300 nan 0.000 0.474 101 H N -0.517 118.353 119.070 -0.334 0.000 2.414 101 H HA -0.247 4.310 4.556 0.002 0.000 0.290 101 H C 2.112 177.253 175.328 -0.311 0.000 1.125 101 H CA 1.858 57.756 56.048 -0.250 0.000 1.207 101 H CB -1.607 28.094 29.762 -0.102 0.000 1.356 101 H HN 0.420 nan 8.280 nan 0.000 0.494 102 S N 0.685 115.728 115.700 -1.094 0.000 2.406 102 S HA -0.087 4.384 4.470 0.002 0.000 0.228 102 S C 1.885 176.298 174.600 -0.311 0.000 1.020 102 S CA 0.649 58.489 58.200 -0.600 0.000 0.965 102 S CB -0.617 62.186 63.200 -0.660 0.000 0.798 102 S HN 0.274 nan 8.310 nan 0.000 0.488 103 F N 1.672 121.239 119.950 -0.637 0.000 2.365 103 F HA 0.237 4.765 4.527 0.002 0.000 0.300 103 F C 1.814 177.404 175.800 -0.350 0.000 1.090 103 F CA -0.657 56.933 58.000 -0.683 0.000 1.408 103 F CB -1.307 36.768 39.000 -1.541 0.000 1.060 103 F HN 0.192 nan 8.300 nan 0.000 0.534 104 L N -1.178 119.830 121.223 -0.359 0.000 2.197 104 L HA -0.250 4.091 4.340 0.002 0.000 0.215 104 L C 1.677 178.323 176.870 -0.374 0.000 1.095 104 L CA 1.677 56.183 54.840 -0.556 0.000 0.764 104 L CB -1.454 39.847 42.059 -1.263 0.000 0.897 104 L HN 0.185 nan 8.230 nan 0.000 0.436 105 Y N -2.330 117.993 120.300 0.038 0.000 2.430 105 Y HA 0.253 4.804 4.550 0.002 0.000 0.248 105 Y C 1.023 176.980 175.900 0.095 0.000 1.108 105 Y CA -0.760 57.402 58.100 0.103 0.000 1.264 105 Y CB 0.039 38.548 38.460 0.081 0.000 1.172 105 Y HN 0.098 nan 8.280 nan 0.000 0.520 106 Q N 1.463 121.394 119.800 0.218 0.000 2.337 106 Q HA 0.175 4.516 4.340 0.002 0.000 0.255 106 Q C -1.888 174.239 176.000 0.212 0.000 0.997 106 Q CA -1.624 54.306 55.803 0.213 0.000 0.925 106 Q CB 1.251 30.134 28.738 0.241 0.000 1.212 106 Q HN 0.057 nan 8.270 nan 0.000 0.436 107 P HA -0.052 nan 4.420 nan 0.000 0.225 107 P C -0.170 177.214 177.300 0.140 0.000 1.156 107 P CA 0.860 64.040 63.100 0.133 0.000 0.787 107 P CB 0.516 32.279 31.700 0.104 0.000 0.802 108 D N -2.781 117.711 120.400 0.154 0.000 2.360 108 D HA 0.017 4.658 4.640 0.002 0.000 0.210 108 D C 0.186 176.573 176.300 0.146 0.000 1.047 108 D CA -0.129 53.941 54.000 0.117 0.000 0.854 108 D CB -0.287 40.556 40.800 0.073 0.000 0.936 108 D HN 0.165 nan 8.370 nan 0.000 0.514 109 W N 3.001 124.320 121.300 0.031 0.000 2.181 109 W HA 0.164 4.825 4.660 0.002 0.000 0.335 109 W C 0.753 177.306 176.519 0.058 0.000 1.310 109 W CA 0.013 57.341 57.345 -0.029 0.000 1.226 109 W CB 0.491 29.877 29.460 -0.124 0.000 1.155 109 W HN -0.134 nan 8.180 nan 0.000 0.565 110 R N 3.894 123.905 120.500 -0.816 0.000 2.741 110 R HA 0.707 5.048 4.340 0.002 0.000 0.274 110 R C -2.264 173.325 176.300 -1.185 0.000 1.029 110 R CA -1.091 54.616 56.100 -0.655 0.000 0.880 110 R CB 1.335 31.510 30.300 -0.209 0.000 1.264 110 R HN 0.413 nan 8.270 nan 0.000 0.465 111 F N 1.532 121.046 119.950 -0.726 0.000 2.585 111 F HA 0.482 5.010 4.527 0.002 0.000 0.319 111 F C -0.564 175.085 175.800 -0.251 0.000 1.165 111 F CA -0.960 56.722 58.000 -0.530 0.000 0.949 111 F CB 2.431 41.229 39.000 -0.337 0.000 1.218 111 F HN 0.517 nan 8.300 nan 0.000 0.453 112 M N 3.901 123.041 119.600 -0.766 0.000 2.412 112 M HA 0.249 4.730 4.480 0.002 0.000 0.315 112 M C 0.130 176.082 176.300 -0.580 0.000 1.092 112 M CA 0.339 55.339 55.300 -0.499 0.000 0.974 112 M CB 0.108 32.501 32.600 -0.344 0.000 1.437 112 M HN 0.554 nan 8.290 nan 0.000 0.524 113 E N -0.072 119.482 120.200 -1.076 0.000 2.651 113 E HA 0.212 4.563 4.350 0.002 0.000 0.208 113 E C -0.110 176.316 176.600 -0.291 0.000 0.997 113 E CA -0.020 55.969 56.400 -0.685 0.000 1.020 113 E CB 0.680 29.960 29.700 -0.700 0.000 1.052 113 E HN -0.025 nan 8.360 nan 0.000 0.465 114 S N 0.320 115.947 115.700 -0.122 0.000 2.499 114 S HA 0.280 4.751 4.470 0.002 0.000 0.279 114 S C 0.416 175.046 174.600 0.049 0.000 1.219 114 S CA -0.432 57.859 58.200 0.151 0.000 1.062 114 S CB 0.520 63.879 63.200 0.266 0.000 0.978 114 S HN 0.047 nan 8.310 nan 0.000 0.489 115 K N 2.395 122.829 120.400 0.058 0.000 2.681 115 K HA 0.242 4.563 4.320 0.002 0.000 0.211 115 K C -0.085 176.537 176.600 0.037 0.000 1.075 115 K CA -0.134 56.171 56.287 0.030 0.000 1.141 115 K CB 0.517 33.030 32.500 0.021 0.000 0.896 115 K HN 0.473 nan 8.250 nan 0.000 0.470 116 E N 0.651 120.880 120.200 0.048 0.000 2.330 116 E HA 0.162 4.513 4.350 0.002 0.000 0.256 116 E C 0.565 177.187 176.600 0.037 0.000 1.146 116 E CA -0.028 56.397 56.400 0.042 0.000 0.945 116 E CB 0.819 30.547 29.700 0.047 0.000 1.182 116 E HN -0.082 nan 8.360 nan 0.000 0.480 117 K N -0.013 120.409 120.400 0.036 0.000 2.062 117 K HA -0.022 4.300 4.320 0.002 0.000 0.205 117 K C 0.144 176.771 176.600 0.045 0.000 1.051 117 K CA 1.093 57.404 56.287 0.039 0.000 0.941 117 K CB 0.154 32.677 32.500 0.039 0.000 0.719 117 K HN 0.288 nan 8.250 nan 0.000 0.440 118 D N 0.691 121.116 120.400 0.042 0.000 2.561 118 D HA 0.016 4.657 4.640 0.002 0.000 0.232 118 D C 1.036 177.353 176.300 0.029 0.000 1.198 118 D CA 0.082 54.107 54.000 0.042 0.000 0.826 118 D CB 0.224 41.047 40.800 0.039 0.000 0.992 118 D HN 0.209 nan 8.370 nan 0.000 0.490 119 R N -0.246 120.276 120.500 0.037 0.000 2.276 119 R HA -0.041 4.300 4.340 0.002 0.000 0.203 119 R C 1.548 177.861 176.300 0.022 0.000 1.017 119 R CA 0.528 56.656 56.100 0.047 0.000 1.010 119 R CB -0.013 30.318 30.300 0.050 0.000 0.900 119 R HN -0.037 nan 8.270 nan 0.000 0.469 120 Q N 1.559 121.352 119.800 -0.011 0.000 2.167 120 Q HA -0.083 4.259 4.340 0.002 0.000 0.202 120 Q C 2.030 177.890 176.000 -0.234 0.000 0.970 120 Q CA 1.404 57.168 55.803 -0.066 0.000 0.855 120 Q CB -0.238 28.501 28.738 0.002 0.000 0.911 120 Q HN 0.254 nan 8.270 nan 0.000 0.438 121 V N -0.426 119.343 119.914 -0.241 0.000 2.568 121 V HA -0.215 3.907 4.120 0.002 0.000 0.253 121 V C 1.669 177.816 176.094 0.088 0.000 1.072 121 V CA 1.749 63.919 62.300 -0.215 0.000 1.084 121 V CB -0.131 31.661 31.823 -0.051 0.000 0.676 121 V HN 0.458 nan 8.190 nan 0.000 0.469 122 L N -0.834 120.463 121.223 0.124 0.000 2.221 122 L HA 0.065 4.407 4.340 0.002 0.000 0.202 122 L C 2.542 179.527 176.870 0.192 0.000 1.074 122 L CA 1.200 56.183 54.840 0.237 0.000 0.795 122 L CB -0.543 41.665 42.059 0.249 0.000 0.960 122 L HN 0.245 nan 8.230 nan 0.000 0.458 123 E N -0.028 120.222 120.200 0.084 0.000 2.153 123 E HA -0.228 4.123 4.350 0.002 0.000 0.194 123 E C 0.488 177.125 176.600 0.063 0.000 0.988 123 E CA 1.096 57.513 56.400 0.028 0.000 0.811 123 E CB 0.041 29.740 29.700 -0.002 0.000 0.746 123 E HN 0.243 nan 8.360 nan 0.000 0.466 124 D N -0.819 119.630 120.400 0.082 0.000 2.738 124 D HA 0.027 4.669 4.640 0.002 0.000 0.246 124 D C 0.300 176.696 176.300 0.160 0.000 1.270 124 D CA -0.298 53.776 54.000 0.123 0.000 0.833 124 D CB -0.224 40.690 40.800 0.190 0.000 1.040 124 D HN -0.027 nan 8.370 nan 0.000 0.487 125 F N 0.928 120.923 119.950 0.075 0.000 2.259 125 F HA 0.153 4.681 4.527 0.002 0.000 0.298 125 F C -1.106 174.779 175.800 0.142 0.000 1.088 125 F CA 0.053 58.135 58.000 0.136 0.000 1.358 125 F CB -0.585 38.576 39.000 0.269 0.000 1.040 125 F HN 0.099 nan 8.300 nan 0.000 0.505 126 P HA -0.169 nan 4.420 nan 0.000 0.216 126 P C 1.675 178.956 177.300 -0.031 0.000 1.150 126 P CA 2.340 65.470 63.100 0.051 0.000 0.843 126 P CB -0.288 31.466 31.700 0.090 0.000 0.787 127 T N -0.528 114.030 114.554 0.008 0.000 2.684 127 T HA -0.143 4.208 4.350 0.002 0.000 0.267 127 T C 1.760 176.438 174.700 -0.037 0.000 1.036 127 T CA 1.242 63.359 62.100 0.029 0.000 1.148 127 T CB -0.851 68.095 68.868 0.131 0.000 0.863 127 T HN 0.108 nan 8.240 nan 0.000 0.436 128 I N 1.556 122.029 120.570 -0.162 0.000 2.286 128 I HA -0.153 4.018 4.170 0.002 0.000 0.245 128 I C 2.859 178.818 176.117 -0.264 0.000 1.104 128 I CA 1.293 62.464 61.300 -0.215 0.000 1.397 128 I CB -0.468 37.337 38.000 -0.326 0.000 1.072 128 I HN 0.325 nan 8.210 nan 0.000 0.417 129 S N 1.581 116.991 115.700 -0.485 0.000 2.368 129 S HA -0.214 4.257 4.470 0.002 0.000 0.225 129 S C 2.074 176.670 174.600 -0.008 0.000 1.030 129 S CA 1.092 59.132 58.200 -0.267 0.000 0.999 129 S CB -0.882 62.150 63.200 -0.280 0.000 0.844 129 S HN 0.374 nan 8.310 nan 0.000 0.459 130 L N 1.933 123.140 121.223 -0.027 0.000 1.990 130 L HA -0.080 4.261 4.340 0.002 0.000 0.213 130 L C 2.467 179.358 176.870 0.035 0.000 1.072 130 L CA 2.181 57.035 54.840 0.023 0.000 0.755 130 L CB -0.951 41.120 42.059 0.020 0.000 0.889 130 L HN 0.168 nan 8.230 nan 0.000 0.432 131 E N -0.909 119.311 120.200 0.034 0.000 2.208 131 E HA -0.195 4.157 4.350 0.002 0.000 0.193 131 E C 2.042 178.682 176.600 0.067 0.000 0.988 131 E CA 1.121 57.549 56.400 0.046 0.000 0.828 131 E CB -0.440 29.288 29.700 0.047 0.000 0.763 131 E HN 0.630 nan 8.360 nan 0.000 0.478 132 F N 1.986 121.898 119.950 -0.063 0.000 2.134 132 F HA -0.130 4.399 4.527 0.002 0.000 0.299 132 F C 1.955 177.733 175.800 -0.036 0.000 1.097 132 F CA 1.379 59.344 58.000 -0.059 0.000 1.264 132 F CB 0.003 38.924 39.000 -0.131 0.000 1.001 132 F HN -0.158 nan 8.300 nan 0.000 0.479 133 R N 0.533 120.957 120.500 -0.127 0.000 2.357 133 R HA -0.060 4.281 4.340 0.002 0.000 0.202 133 R C 1.432 177.658 176.300 -0.123 0.000 1.047 133 R CA 0.691 56.692 56.100 -0.166 0.000 1.034 133 R CB -0.643 29.679 30.300 0.036 0.000 0.875 133 R HN 0.524 nan 8.270 nan 0.000 0.473 134 N N 0.125 118.764 118.700 -0.102 0.000 2.415 134 N HA 0.056 4.797 4.740 0.002 0.000 0.174 134 N C 0.132 175.612 175.510 -0.051 0.000 1.048 134 N CA 0.054 53.076 53.050 -0.046 0.000 0.895 134 N CB 0.423 38.911 38.487 0.002 0.000 1.036 134 N HN 0.033 nan 8.380 nan 0.000 0.449 135 L N 1.663 122.834 121.223 -0.087 0.000 2.439 135 L HA 0.187 4.529 4.340 0.002 0.000 0.269 135 L C 0.775 177.611 176.870 -0.057 0.000 1.179 135 L CA -0.547 54.297 54.840 0.008 0.000 0.828 135 L CB 0.330 42.425 42.059 0.060 0.000 1.106 135 L HN -0.014 nan 8.230 nan 0.000 0.467 136 A N 2.176 124.963 122.820 -0.055 0.000 2.598 136 A HA -0.060 4.261 4.320 0.002 0.000 0.239 136 A C 1.382 178.810 177.584 -0.260 0.000 1.032 136 A CA -0.193 51.690 52.037 -0.257 0.000 0.760 136 A CB 0.020 18.672 19.000 -0.580 0.000 0.946 136 A HN 0.880 nan 8.150 nan 0.000 0.512 137 E N 2.501 122.587 120.200 -0.190 0.000 2.113 137 E HA -0.310 4.041 4.350 0.002 0.000 0.210 137 E C 1.984 178.505 176.600 -0.132 0.000 1.040 137 E CA 2.216 58.535 56.400 -0.135 0.000 0.847 137 E CB -0.314 29.330 29.700 -0.095 0.000 0.755 137 E HN 0.968 nan 8.360 nan 0.000 0.459 138 K N -0.064 120.212 120.400 -0.207 0.000 2.160 138 K HA -0.205 4.117 4.320 0.002 0.000 0.206 138 K C 1.989 178.557 176.600 -0.054 0.000 1.047 138 K CA 1.703 57.891 56.287 -0.165 0.000 0.930 138 K CB -0.458 31.899 32.500 -0.238 0.000 0.720 138 K HN 0.115 nan 8.250 nan 0.000 0.450 139 Y N 1.977 122.243 120.300 -0.056 0.000 2.243 139 Y HA -0.010 4.542 4.550 0.002 0.000 0.293 139 Y C 2.495 178.366 175.900 -0.049 0.000 1.124 139 Y CA 0.544 58.603 58.100 -0.068 0.000 1.159 139 Y CB -0.727 37.693 38.460 -0.066 0.000 1.008 139 Y HN 0.146 nan 8.280 nan 0.000 0.527 140 Q N -0.518 119.321 119.800 0.064 0.000 2.135 140 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 140 Q C 1.964 178.117 176.000 0.255 0.000 0.981 140 Q CA 2.190 58.035 55.803 0.069 0.000 0.856 140 Q CB -0.531 28.070 28.738 -0.229 0.000 0.902 140 Q HN 0.444 nan 8.270 nan 0.000 0.425 141 T N 0.393 115.030 114.554 0.137 0.000 2.788 141 T HA -0.101 4.250 4.350 0.002 0.000 0.268 141 T C 2.048 176.798 174.700 0.083 0.000 1.044 141 T CA 1.251 63.420 62.100 0.115 0.000 1.139 141 T CB -0.191 68.709 68.868 0.052 0.000 0.867 141 T HN 0.058 nan 8.240 nan 0.000 0.454 142 V N 1.111 121.052 119.914 0.045 0.000 2.283 142 V HA -0.058 4.063 4.120 0.002 0.000 0.243 142 V C 2.401 178.429 176.094 -0.110 0.000 1.039 142 V CA 1.261 63.528 62.300 -0.055 0.000 1.016 142 V CB -0.558 31.189 31.823 -0.126 0.000 0.650 142 V HN 0.432 nan 8.190 nan 0.000 0.449 143 I N 0.555 121.081 120.570 -0.074 0.000 2.142 143 I HA -0.235 3.936 4.170 0.002 0.000 0.240 143 I C 2.689 178.874 176.117 0.114 0.000 1.078 143 I CA 1.660 62.938 61.300 -0.036 0.000 1.343 143 I CB -0.599 37.527 38.000 0.211 0.000 1.046 143 I HN 0.276 nan 8.210 nan 0.000 0.405 144 A N 0.328 123.262 122.820 0.189 0.000 1.877 144 A HA -0.295 4.026 4.320 0.002 0.000 0.216 144 A C 1.988 179.631 177.584 0.099 0.000 1.186 144 A CA 2.275 54.409 52.037 0.163 0.000 0.620 144 A CB -0.782 18.439 19.000 0.369 0.000 0.822 144 A HN 0.478 nan 8.150 nan 0.000 0.443 145 D N -0.228 120.216 120.400 0.074 0.000 2.092 145 D HA -0.178 4.464 4.640 0.002 0.000 0.193 145 D C 1.720 178.017 176.300 -0.005 0.000 0.994 145 D CA 1.495 55.498 54.000 0.005 0.000 0.828 145 D CB -0.187 40.619 40.800 0.010 0.000 0.963 145 D HN 0.202 nan 8.370 nan 0.000 0.450 146 I N 0.931 121.517 120.570 0.027 0.000 2.118 146 I HA -0.248 3.923 4.170 0.002 0.000 0.241 146 I C 2.558 178.701 176.117 0.044 0.000 1.070 146 I CA 1.208 62.543 61.300 0.058 0.000 1.327 146 I CB -1.308 36.786 38.000 0.156 0.000 1.034 146 I HN 0.456 nan 8.210 nan 0.000 0.405 147 C N 0.530 119.871 119.300 0.068 0.000 2.626 147 C HA 0.172 4.633 4.460 0.002 0.000 0.266 147 C C 2.732 177.713 174.990 -0.015 0.000 1.317 147 C CA -0.343 58.684 59.018 0.016 0.000 1.716 147 C CB -1.193 26.583 27.740 0.060 0.000 1.819 147 C HN 0.456 nan 8.230 nan 0.000 0.578 148 R N 0.985 121.445 120.500 -0.067 0.000 2.075 148 R HA 0.062 4.403 4.340 0.002 0.000 0.226 148 R C 2.415 178.601 176.300 -0.190 0.000 1.114 148 R CA 0.993 56.963 56.100 -0.217 0.000 0.972 148 R CB -0.260 29.725 30.300 -0.526 0.000 0.869 148 R HN 0.518 nan 8.270 nan 0.000 0.437 149 R N -0.099 120.327 120.500 -0.122 0.000 2.090 149 R HA -0.009 4.333 4.340 0.002 0.000 0.228 149 R C 2.298 178.532 176.300 -0.111 0.000 1.110 149 R CA 1.589 57.643 56.100 -0.077 0.000 0.973 149 R CB -0.222 30.092 30.300 0.024 0.000 0.869 149 R HN 0.226 nan 8.270 nan 0.000 0.440 150 M N -0.069 119.466 119.600 -0.109 0.000 2.229 150 M HA -0.043 4.438 4.480 0.002 0.000 0.264 150 M C 1.964 178.119 176.300 -0.242 0.000 1.063 150 M CA 1.841 57.045 55.300 -0.160 0.000 1.114 150 M CB -0.086 32.423 32.600 -0.150 0.000 1.387 150 M HN 0.273 nan 8.290 nan 0.000 0.420 151 G N 0.346 109.014 108.800 -0.220 0.000 2.402 151 G HA2 -0.173 3.788 3.960 0.002 0.000 0.216 151 G HA3 -0.173 3.788 3.960 0.002 0.000 0.216 151 G C 1.410 176.127 174.900 -0.306 0.000 1.162 151 G CA 0.911 45.876 45.100 -0.225 0.000 0.777 151 G HN 0.502 nan 8.290 nan 0.000 0.539 152 I N 1.111 121.442 120.570 -0.398 0.000 2.286 152 I HA -0.069 4.102 4.170 0.002 0.000 0.248 152 I C 2.944 178.794 176.117 -0.446 0.000 1.115 152 I CA 1.061 62.064 61.300 -0.494 0.000 1.392 152 I CB -0.192 37.582 38.000 -0.378 0.000 1.065 152 I HN 0.269 nan 8.210 nan 0.000 0.418 153 G N -0.018 108.365 108.800 -0.696 0.000 2.426 153 G HA2 -0.115 3.846 3.960 0.002 0.000 0.214 153 G HA3 -0.115 3.846 3.960 0.002 0.000 0.214 153 G C 1.729 176.316 174.900 -0.522 0.000 1.156 153 G CA 0.034 44.327 45.100 -1.346 0.000 0.802 153 G HN 0.129 nan 8.290 nan 0.000 0.534 154 M N 0.943 120.353 119.600 -0.318 0.000 2.080 154 M HA -0.089 4.393 4.480 0.002 0.000 0.260 154 M C 3.009 179.328 176.300 0.031 0.000 1.068 154 M CA 1.587 56.845 55.300 -0.070 0.000 1.109 154 M CB -0.207 32.323 32.600 -0.116 0.000 1.342 154 M HN 0.336 nan 8.290 nan 0.000 0.405 155 A N -0.403 122.401 122.820 -0.026 0.000 1.933 155 A HA -0.216 4.105 4.320 0.002 0.000 0.218 155 A C 1.885 179.493 177.584 0.039 0.000 1.175 155 A CA 1.851 53.917 52.037 0.049 0.000 0.628 155 A CB -0.814 18.280 19.000 0.156 0.000 0.814 155 A HN 0.568 nan 8.150 nan 0.000 0.444 156 E N -1.719 118.462 120.200 -0.031 0.000 2.219 156 E HA -0.183 4.168 4.350 0.002 0.000 0.198 156 E C 0.702 177.203 176.600 -0.165 0.000 0.998 156 E CA 1.090 57.427 56.400 -0.105 0.000 0.818 156 E CB -0.139 29.463 29.700 -0.164 0.000 0.741 156 E HN 0.709 nan 8.360 nan 0.000 0.477 157 F N -1.069 118.943 119.950 0.104 0.000 2.661 157 F HA 0.109 4.637 4.527 0.002 0.000 0.306 157 F C 1.212 177.058 175.800 0.078 0.000 1.094 157 F CA -0.531 57.565 58.000 0.159 0.000 1.254 157 F CB 0.577 39.794 39.000 0.362 0.000 1.040 157 F HN 0.028 nan 8.300 nan 0.000 0.562 158 L N 0.867 122.188 121.223 0.163 0.000 2.131 158 L HA -0.205 4.136 4.340 0.002 0.000 0.210 158 L C 2.118 179.004 176.870 0.026 0.000 1.092 158 L CA 2.056 56.952 54.840 0.092 0.000 0.759 158 L CB -0.487 41.603 42.059 0.052 0.000 0.903 158 L HN 0.241 nan 8.230 nan 0.000 0.435 159 D N -1.493 118.911 120.400 0.006 0.000 2.423 159 D HA -0.016 4.625 4.640 0.002 0.000 0.212 159 D C 0.711 176.964 176.300 -0.079 0.000 1.060 159 D CA 0.049 54.023 54.000 -0.043 0.000 0.872 159 D CB 0.039 40.821 40.800 -0.029 0.000 1.012 159 D HN 0.338 nan 8.370 nan 0.000 0.503 160 K N -0.154 120.231 120.400 -0.025 0.000 2.095 160 K HA 0.273 4.594 4.320 0.002 0.000 0.252 160 K C -0.034 176.576 176.600 0.017 0.000 0.977 160 K CA -0.689 55.601 56.287 0.004 0.000 0.900 160 K CB 1.333 33.859 32.500 0.043 0.000 1.060 160 K HN -0.067 nan 8.250 nan 0.000 0.449 161 H N 0.118 119.269 119.070 0.135 0.000 2.437 161 H HA 0.182 4.740 4.556 0.002 0.000 0.338 161 H C -0.236 175.219 175.328 0.213 0.000 1.495 161 H CA -0.670 55.440 56.048 0.103 0.000 1.453 161 H CB 1.208 31.012 29.762 0.070 0.000 1.707 161 H HN 0.280 nan 8.280 nan 0.000 0.655 162 V N 1.450 121.532 119.914 0.281 0.000 2.405 162 V HA -0.016 4.105 4.120 0.002 0.000 0.264 162 V C 1.368 177.583 176.094 0.202 0.000 1.048 162 V CA 0.175 62.633 62.300 0.263 0.000 0.966 162 V CB 0.790 32.724 31.823 0.186 0.000 1.015 162 V HN 0.831 nan 8.190 nan 0.000 0.477 163 T N 3.536 118.206 114.554 0.194 0.000 2.837 163 T HA 0.015 4.366 4.350 0.002 0.000 0.242 163 T C 1.139 175.855 174.700 0.027 0.000 1.044 163 T CA 1.055 63.203 62.100 0.081 0.000 1.202 163 T CB 0.103 69.016 68.868 0.076 0.000 0.905 163 T HN 0.803 nan 8.240 nan 0.000 0.413 164 S N 1.368 117.113 115.700 0.075 0.000 2.652 164 S HA 0.285 4.756 4.470 0.002 0.000 0.270 164 S C 1.230 175.894 174.600 0.107 0.000 1.243 164 S CA -0.383 57.851 58.200 0.056 0.000 0.999 164 S CB 1.194 64.434 63.200 0.067 0.000 0.973 164 S HN 0.636 nan 8.310 nan 0.000 0.544 165 E N 0.573 120.828 120.200 0.092 0.000 2.204 165 E HA -0.183 4.168 4.350 0.002 0.000 0.194 165 E C 1.162 177.911 176.600 0.248 0.000 0.989 165 E CA 0.859 57.368 56.400 0.181 0.000 0.824 165 E CB -0.392 29.385 29.700 0.127 0.000 0.756 165 E HN 0.660 nan 8.360 nan 0.000 0.477 166 Q N 0.535 120.435 119.800 0.166 0.000 2.230 166 Q HA 0.001 4.342 4.340 0.002 0.000 0.202 166 Q C 1.704 177.818 176.000 0.190 0.000 0.963 166 Q CA 0.774 56.666 55.803 0.148 0.000 0.866 166 Q CB 0.141 28.934 28.738 0.092 0.000 0.931 166 Q HN 0.460 nan 8.270 nan 0.000 0.452 167 E N -1.130 119.214 120.200 0.238 0.000 2.442 167 E HA -0.093 4.258 4.350 0.002 0.000 0.195 167 E C 1.335 178.193 176.600 0.429 0.000 1.030 167 E CA -0.113 56.485 56.400 0.331 0.000 0.869 167 E CB 0.083 29.982 29.700 0.332 0.000 0.857 167 E HN 0.334 nan 8.360 nan 0.000 0.505 168 W N 2.405 123.798 121.300 0.154 0.000 2.379 168 W HA -0.130 4.532 4.660 0.002 0.000 0.307 168 W C 1.339 177.939 176.519 0.134 0.000 1.200 168 W CA 1.211 58.638 57.345 0.136 0.000 1.297 168 W CB -0.407 29.112 29.460 0.098 0.000 1.140 168 W HN 0.025 nan 8.180 nan 0.000 0.507 169 D N -0.070 120.470 120.400 0.234 0.000 2.123 169 D HA -0.227 4.414 4.640 0.002 0.000 0.196 169 D C 1.900 178.233 176.300 0.055 0.000 0.992 169 D CA 2.045 56.095 54.000 0.083 0.000 0.833 169 D CB -0.470 40.390 40.800 0.101 0.000 0.954 169 D HN 0.032 nan 8.370 nan 0.000 0.455 170 K N -0.229 120.233 120.400 0.104 0.000 2.001 170 K HA -0.237 4.084 4.320 0.002 0.000 0.214 170 K C 2.225 178.838 176.600 0.023 0.000 1.050 170 K CA 1.298 57.610 56.287 0.042 0.000 0.934 170 K CB -0.797 31.847 32.500 0.239 0.000 0.718 170 K HN 0.222 nan 8.250 nan 0.000 0.443 171 Y N 0.411 120.727 120.300 0.026 0.000 2.114 171 Y HA -0.245 4.306 4.550 0.002 0.000 0.284 171 Y C 2.208 178.050 175.900 -0.095 0.000 1.143 171 Y CA 1.902 59.893 58.100 -0.182 0.000 1.135 171 Y CB -0.646 37.470 38.460 -0.573 0.000 0.980 171 Y HN 0.238 nan 8.280 nan 0.000 0.499 172 C N 0.347 119.601 119.300 -0.076 0.000 2.413 172 C HA -0.239 4.222 4.460 0.002 0.000 0.276 172 C C 2.779 177.634 174.990 -0.225 0.000 1.248 172 C CA 1.544 60.426 59.018 -0.226 0.000 1.742 172 C CB -1.706 25.843 27.740 -0.318 0.000 2.017 172 C HN 0.710 nan 8.230 nan 0.000 0.481 173 H N -0.686 118.241 119.070 -0.239 0.000 2.390 173 H HA -0.194 4.363 4.556 0.002 0.000 0.298 173 H C 1.944 177.166 175.328 -0.176 0.000 1.106 173 H CA 2.099 58.015 56.048 -0.219 0.000 1.297 173 H CB -0.333 29.277 29.762 -0.254 0.000 1.375 173 H HN 0.514 nan 8.280 nan 0.000 0.509 174 Y N 0.255 120.438 120.300 -0.194 0.000 2.220 174 Y HA -0.088 4.463 4.550 0.002 0.000 0.291 174 Y C 2.770 178.455 175.900 -0.358 0.000 1.129 174 Y CA 1.417 59.374 58.100 -0.239 0.000 1.161 174 Y CB -0.199 38.184 38.460 -0.128 0.000 0.997 174 Y HN 0.221 nan 8.280 nan 0.000 0.522 175 V N -2.826 116.913 119.914 -0.291 0.000 3.376 175 V HA 0.728 4.850 4.120 0.002 0.000 0.313 175 V C 0.655 176.568 176.094 -0.301 0.000 1.393 175 V CA 0.847 62.948 62.300 -0.330 0.000 1.125 175 V CB -0.107 31.449 31.823 -0.446 0.000 1.037 175 V HN 0.223 nan 8.190 nan 0.000 0.440 176 A N -0.166 122.481 122.820 -0.289 0.000 1.547 176 A HA 0.392 4.713 4.320 0.002 0.000 0.206 176 A C 1.880 179.319 177.584 -0.241 0.000 1.773 176 A CA 0.807 52.689 52.037 -0.258 0.000 1.530 176 A CB -0.974 17.876 19.000 -0.250 0.000 1.435 176 A HN 0.802 nan 8.150 nan 0.000 0.420 177 G N 0.884 109.527 108.800 -0.261 0.000 2.631 177 G HA2 -0.273 3.689 3.960 0.002 0.000 0.219 177 G HA3 -0.273 3.689 3.960 0.002 0.000 0.219 177 G C 1.489 176.226 174.900 -0.272 0.000 1.214 177 G CA 1.513 46.467 45.100 -0.243 0.000 0.785 177 G HN 0.482 nan 8.290 nan 0.000 0.596 178 L N 0.240 121.201 121.223 -0.436 0.000 2.129 178 L HA -0.143 4.198 4.340 0.002 0.000 0.212 178 L C 3.020 179.829 176.870 -0.102 0.000 1.087 178 L CA 0.540 55.201 54.840 -0.298 0.000 0.757 178 L CB -0.302 41.588 42.059 -0.281 0.000 0.896 178 L HN 0.158 nan 8.230 nan 0.000 0.434 179 V N -0.387 119.449 119.914 -0.131 0.000 2.427 179 V HA -0.179 3.942 4.120 0.002 0.000 0.248 179 V C 2.573 178.670 176.094 0.006 0.000 1.051 179 V CA 1.814 64.072 62.300 -0.070 0.000 1.048 179 V CB -1.160 30.528 31.823 -0.224 0.000 0.666 179 V HN 0.569 nan 8.190 nan 0.000 0.456 180 G N 0.340 109.103 108.800 -0.062 0.000 2.433 180 G HA2 -0.238 3.723 3.960 0.002 0.000 0.216 180 G HA3 -0.238 3.723 3.960 0.002 0.000 0.216 180 G C 1.525 176.422 174.900 -0.006 0.000 1.186 180 G CA 1.127 46.197 45.100 -0.050 0.000 0.779 180 G HN 0.440 nan 8.290 nan 0.000 0.543 181 I N 1.912 122.481 120.570 -0.003 0.000 2.194 181 I HA -0.116 4.056 4.170 0.002 0.000 0.246 181 I C 3.000 179.117 176.117 -0.001 0.000 1.093 181 I CA 1.565 62.879 61.300 0.023 0.000 1.355 181 I CB -0.603 37.411 38.000 0.024 0.000 1.046 181 I HN 0.206 nan 8.210 nan 0.000 0.413 182 G N 0.274 109.088 108.800 0.024 0.000 2.453 182 G HA2 -0.199 3.762 3.960 0.002 0.000 0.215 182 G HA3 -0.199 3.762 3.960 0.002 0.000 0.215 182 G C 1.649 176.428 174.900 -0.203 0.000 1.201 182 G CA 0.766 45.836 45.100 -0.049 0.000 0.784 182 G HN 0.327 nan 8.290 nan 0.000 0.545 183 L N 1.067 122.229 121.223 -0.102 0.000 2.131 183 L HA -0.053 4.289 4.340 0.002 0.000 0.210 183 L C 3.082 179.391 176.870 -0.934 0.000 1.092 183 L CA 1.353 55.900 54.840 -0.488 0.000 0.759 183 L CB -0.254 41.618 42.059 -0.312 0.000 0.903 183 L HN 0.126 nan 8.230 nan 0.000 0.435 184 S N -0.501 114.974 115.700 -0.376 0.000 2.423 184 S HA -0.072 4.399 4.470 0.002 0.000 0.231 184 S C 1.929 176.506 174.600 -0.038 0.000 1.014 184 S CA 0.930 59.081 58.200 -0.082 0.000 0.965 184 S CB -0.164 63.154 63.200 0.197 0.000 0.785 184 S HN 0.441 nan 8.310 nan 0.000 0.495 185 R N 0.439 120.881 120.500 -0.098 0.000 2.254 185 R HA 0.279 4.620 4.340 0.002 0.000 0.195 185 R C 1.719 178.000 176.300 -0.031 0.000 0.957 185 R CA 0.243 56.325 56.100 -0.030 0.000 1.024 185 R CB -0.234 30.045 30.300 -0.035 0.000 0.952 185 R HN 0.341 nan 8.270 nan 0.000 0.484 186 L N 0.017 121.135 121.223 -0.173 0.000 2.179 186 L HA -0.017 4.325 4.340 0.002 0.000 0.208 186 L C 1.727 178.636 176.870 0.065 0.000 1.096 186 L CA 0.789 55.539 54.840 -0.151 0.000 0.779 186 L CB -0.197 41.641 42.059 -0.368 0.000 0.922 186 L HN 0.039 nan 8.230 nan 0.000 0.443 187 F N -0.159 119.822 119.950 0.052 0.000 2.146 187 F HA -0.123 4.405 4.527 0.002 0.000 0.298 187 F C 2.753 178.629 175.800 0.127 0.000 1.096 187 F CA 0.845 58.906 58.000 0.101 0.000 1.275 187 F CB -1.154 37.914 39.000 0.115 0.000 1.008 187 F HN -0.052 nan 8.300 nan 0.000 0.480 188 S N -0.272 115.594 115.700 0.277 0.000 2.436 188 S HA 0.057 4.528 4.470 0.002 0.000 0.228 188 S C 2.292 176.982 174.600 0.150 0.000 1.014 188 S CA 0.678 58.986 58.200 0.179 0.000 0.950 188 S CB -0.392 62.884 63.200 0.125 0.000 0.784 188 S HN 0.295 nan 8.310 nan 0.000 0.504 189 A N 1.840 124.772 122.820 0.186 0.000 1.930 189 A HA -0.079 4.242 4.320 0.002 0.000 0.217 189 A C 2.289 180.015 177.584 0.237 0.000 1.175 189 A CA 1.825 53.983 52.037 0.201 0.000 0.627 189 A CB -0.776 18.410 19.000 0.310 0.000 0.815 189 A HN 0.599 nan 8.150 nan 0.000 0.443 190 S N -1.566 114.336 115.700 0.338 0.000 2.453 190 S HA -0.038 4.433 4.470 0.002 0.000 0.231 190 S C 0.755 175.357 174.600 0.003 0.000 1.005 190 S CA 1.078 59.448 58.200 0.284 0.000 0.949 190 S CB -0.264 63.202 63.200 0.443 0.000 0.774 190 S HN 0.624 nan 8.310 nan 0.000 0.510 191 E N -1.225 119.002 120.200 0.045 0.000 4.047 191 E HA -0.187 4.164 4.350 0.002 0.000 0.340 191 E C 0.219 176.765 176.600 -0.091 0.000 0.720 191 E CA 0.850 57.224 56.400 -0.043 0.000 1.320 191 E CB -2.135 27.497 29.700 -0.114 0.000 1.685 191 E HN 0.584 nan 8.360 nan 0.000 0.416 192 F N 1.164 121.154 119.950 0.067 0.000 2.234 192 F HA -0.038 4.490 4.527 0.002 0.000 0.299 192 F C 1.510 177.319 175.800 0.015 0.000 1.087 192 F CA 1.124 59.142 58.000 0.030 0.000 1.340 192 F CB 0.274 39.281 39.000 0.011 0.000 1.031 192 F HN -0.077 nan 8.300 nan 0.000 0.500 193 E N -0.053 120.272 120.200 0.208 0.000 2.244 193 E HA 0.144 4.496 4.350 0.002 0.000 0.266 193 E C -1.019 175.638 176.600 0.095 0.000 0.914 193 E CA -0.793 55.685 56.400 0.130 0.000 0.794 193 E CB 1.266 31.055 29.700 0.147 0.000 1.210 193 E HN -0.041 nan 8.360 nan 0.000 0.414 194 D N 2.060 122.494 120.400 0.057 0.000 2.478 194 D HA -0.045 4.596 4.640 0.002 0.000 0.234 194 D C -1.184 175.145 176.300 0.048 0.000 1.154 194 D CA -0.743 53.280 54.000 0.038 0.000 0.874 194 D CB 0.801 41.613 40.800 0.019 0.000 1.198 194 D HN 0.082 nan 8.370 nan 0.000 0.455 195 P HA -0.196 nan 4.420 nan 0.000 0.218 195 P C 1.649 178.974 177.300 0.042 0.000 1.148 195 P CA 0.646 63.770 63.100 0.042 0.000 0.822 195 P CB 0.108 31.825 31.700 0.027 0.000 0.784 196 L N 0.324 121.565 121.223 0.029 0.000 2.051 196 L HA -0.186 4.156 4.340 0.002 0.000 0.214 196 L C 2.439 179.328 176.870 0.032 0.000 1.076 196 L CA 1.851 56.706 54.840 0.025 0.000 0.758 196 L CB -1.306 40.760 42.059 0.011 0.000 0.890 196 L HN -0.215 nan 8.230 nan 0.000 0.433 197 V N -0.121 119.809 119.914 0.027 0.000 2.392 197 V HA -0.265 3.856 4.120 0.002 0.000 0.249 197 V C 2.517 178.673 176.094 0.103 0.000 1.059 197 V CA 1.886 64.199 62.300 0.021 0.000 1.051 197 V CB -1.536 30.306 31.823 0.032 0.000 0.658 197 V HN 0.674 nan 8.190 nan 0.000 0.455 198 G N -0.592 108.267 108.800 0.098 0.000 2.408 198 G HA2 -0.123 3.838 3.960 0.002 0.000 0.215 198 G HA3 -0.123 3.838 3.960 0.002 0.000 0.215 198 G C 1.373 176.317 174.900 0.072 0.000 1.156 198 G CA 0.404 45.556 45.100 0.087 0.000 0.793 198 G HN 0.579 nan 8.290 nan 0.000 0.535 199 E N 0.389 120.625 120.200 0.060 0.000 2.268 199 E HA -0.087 4.264 4.350 0.002 0.000 0.195 199 E C 0.312 176.947 176.600 0.059 0.000 0.995 199 E CA 0.560 56.990 56.400 0.050 0.000 0.836 199 E CB 0.118 29.841 29.700 0.039 0.000 0.763 199 E HN 0.266 nan 8.360 nan 0.000 0.491 200 D N 1.281 121.726 120.400 0.075 0.000 2.557 200 D HA 0.021 4.662 4.640 0.002 0.000 0.236 200 D C 0.884 177.252 176.300 0.114 0.000 1.154 200 D CA -0.042 54.009 54.000 0.086 0.000 0.985 200 D CB 0.574 41.425 40.800 0.085 0.000 1.010 200 D HN -0.015 nan 8.370 nan 0.000 0.516 201 T N -0.282 114.329 114.554 0.096 0.000 2.833 201 T HA -0.146 4.205 4.350 0.002 0.000 0.269 201 T C 1.498 176.265 174.700 0.111 0.000 1.054 201 T CA 0.636 62.798 62.100 0.103 0.000 1.135 201 T CB 0.185 69.107 68.868 0.090 0.000 0.869 201 T HN 0.145 nan 8.240 nan 0.000 0.466 202 E N 1.084 121.344 120.200 0.100 0.000 2.110 202 E HA -0.062 4.290 4.350 0.002 0.000 0.193 202 E C 2.548 179.217 176.600 0.115 0.000 0.988 202 E CA 0.768 57.225 56.400 0.096 0.000 0.804 202 E CB -0.110 29.636 29.700 0.076 0.000 0.745 202 E HN 0.467 nan 8.360 nan 0.000 0.458 203 R N 0.142 120.728 120.500 0.142 0.000 2.075 203 R HA 0.094 4.435 4.340 0.002 0.000 0.226 203 R C 2.303 178.697 176.300 0.156 0.000 1.114 203 R CA 0.944 57.152 56.100 0.179 0.000 0.972 203 R CB -0.962 29.492 30.300 0.258 0.000 0.869 203 R HN 0.105 nan 8.270 nan 0.000 0.437 204 A N 2.165 125.108 122.820 0.205 0.000 1.896 204 A HA -0.305 4.016 4.320 0.002 0.000 0.220 204 A C 2.109 179.681 177.584 -0.020 0.000 1.206 204 A CA 2.130 54.215 52.037 0.079 0.000 0.647 204 A CB -1.083 18.006 19.000 0.149 0.000 0.828 204 A HN 0.544 nan 8.150 nan 0.000 0.455 205 N N -0.895 117.829 118.700 0.039 0.000 2.069 205 N HA -0.156 4.585 4.740 0.002 0.000 0.191 205 N C 1.946 177.444 175.510 -0.019 0.000 1.031 205 N CA 1.491 54.557 53.050 0.028 0.000 0.852 205 N CB -0.128 38.431 38.487 0.120 0.000 1.018 205 N HN 0.421 nan 8.380 nan 0.000 0.423 206 S N 0.366 116.087 115.700 0.036 0.000 2.402 206 S HA -0.104 4.367 4.470 0.002 0.000 0.233 206 S C 1.954 176.501 174.600 -0.089 0.000 1.030 206 S CA 0.893 59.124 58.200 0.051 0.000 1.003 206 S CB -0.107 63.202 63.200 0.182 0.000 0.813 206 S HN 0.354 nan 8.310 nan 0.000 0.477 207 M N 0.458 119.973 119.600 -0.142 0.000 2.086 207 M HA -0.069 4.412 4.480 0.002 0.000 0.261 207 M C 2.463 178.679 176.300 -0.140 0.000 1.067 207 M CA 1.671 56.850 55.300 -0.202 0.000 1.116 207 M CB -1.819 30.541 32.600 -0.400 0.000 1.348 207 M HN 0.441 nan 8.290 nan 0.000 0.407 208 G N -0.506 108.200 108.800 -0.157 0.000 2.421 208 G HA2 -0.088 3.873 3.960 0.002 0.000 0.217 208 G HA3 -0.088 3.873 3.960 0.002 0.000 0.217 208 G C 1.511 176.284 174.900 -0.211 0.000 1.143 208 G CA 0.278 45.279 45.100 -0.165 0.000 0.784 208 G HN 0.285 nan 8.290 nan 0.000 0.541 209 L N -0.580 120.482 121.223 -0.267 0.000 2.156 209 L HA 0.213 4.554 4.340 0.002 0.000 0.208 209 L C 2.311 178.912 176.870 -0.448 0.000 1.095 209 L CA 0.837 55.424 54.840 -0.422 0.000 0.770 209 L CB -0.590 41.120 42.059 -0.583 0.000 0.914 209 L HN 0.246 nan 8.230 nan 0.000 0.439 210 F N -0.343 119.310 119.950 -0.495 0.000 2.060 210 F HA -0.204 4.325 4.527 0.002 0.000 0.295 210 F C 2.220 177.871 175.800 -0.247 0.000 1.120 210 F CA 1.547 59.345 58.000 -0.337 0.000 1.205 210 F CB -0.375 38.500 39.000 -0.210 0.000 0.986 210 F HN -0.105 nan 8.300 nan 0.000 0.470 211 L N -0.136 121.013 121.223 -0.124 0.000 1.997 211 L HA -0.306 4.035 4.340 0.002 0.000 0.216 211 L C 2.532 179.248 176.870 -0.257 0.000 1.074 211 L CA 2.020 56.745 54.840 -0.192 0.000 0.763 211 L CB -1.088 40.922 42.059 -0.082 0.000 0.890 211 L HN 0.272 nan 8.230 nan 0.000 0.434 212 Q N 0.683 120.330 119.800 -0.255 0.000 2.002 212 Q HA -0.217 4.124 4.340 0.002 0.000 0.204 212 Q C 2.141 177.953 176.000 -0.313 0.000 0.988 212 Q CA 1.897 57.538 55.803 -0.269 0.000 0.843 212 Q CB -0.125 28.438 28.738 -0.292 0.000 0.908 212 Q HN 0.248 nan 8.270 nan 0.000 0.420 213 K N -0.735 119.395 120.400 -0.450 0.000 2.059 213 K HA -0.194 4.127 4.320 0.002 0.000 0.212 213 K C 2.175 178.614 176.600 -0.267 0.000 1.050 213 K CA 1.877 57.854 56.287 -0.517 0.000 0.927 213 K CB -0.552 31.555 32.500 -0.655 0.000 0.714 213 K HN 0.546 nan 8.250 nan 0.000 0.447 214 T N -1.011 113.327 114.554 -0.359 0.000 2.995 214 T HA -0.059 4.293 4.350 0.002 0.000 0.269 214 T C 1.550 176.152 174.700 -0.164 0.000 1.091 214 T CA 1.085 63.002 62.100 -0.305 0.000 1.128 214 T CB -0.157 68.398 68.868 -0.523 0.000 0.891 214 T HN 0.186 nan 8.240 nan 0.000 0.492 215 N N 0.648 119.255 118.700 -0.154 0.000 2.135 215 N HA 0.055 4.796 4.740 0.002 0.000 0.186 215 N C 1.882 177.403 175.510 0.017 0.000 1.027 215 N CA 1.442 54.446 53.050 -0.077 0.000 0.849 215 N CB -0.163 38.261 38.487 -0.105 0.000 1.002 215 N HN 0.402 nan 8.380 nan 0.000 0.425 216 I N 1.268 121.864 120.570 0.043 0.000 2.361 216 I HA -0.229 3.942 4.170 0.002 0.000 0.251 216 I C 2.068 178.446 176.117 0.435 0.000 1.133 216 I CA 0.815 62.256 61.300 0.237 0.000 1.413 216 I CB -0.059 38.154 38.000 0.355 0.000 1.073 216 I HN 0.114 nan 8.210 nan 0.000 0.424 217 I N 0.026 120.744 120.570 0.246 0.000 2.094 217 I HA -0.296 3.875 4.170 0.002 0.000 0.234 217 I C 2.742 179.049 176.117 0.318 0.000 1.063 217 I CA 1.203 62.655 61.300 0.254 0.000 1.328 217 I CB -0.464 37.556 38.000 0.033 0.000 1.058 217 I HN 0.122 nan 8.210 nan 0.000 0.400 218 R N 1.130 121.706 120.500 0.126 0.000 2.179 218 R HA -0.257 4.084 4.340 0.002 0.000 0.238 218 R C 0.880 177.263 176.300 0.138 0.000 1.119 218 R CA 2.459 58.603 56.100 0.074 0.000 0.915 218 R CB -0.415 29.890 30.300 0.008 0.000 0.870 218 R HN 0.332 nan 8.270 nan 0.000 0.432 219 D N 0.002 120.494 120.400 0.153 0.000 2.494 219 D HA -0.068 4.573 4.640 0.002 0.000 0.249 219 D C 0.710 177.104 176.300 0.157 0.000 1.223 219 D CA 0.150 54.222 54.000 0.120 0.000 0.865 219 D CB -0.303 40.543 40.800 0.077 0.000 0.974 219 D HN 0.417 nan 8.370 nan 0.000 0.491 220 Y N 0.784 121.147 120.300 0.105 0.000 2.114 220 Y HA -0.183 4.369 4.550 0.003 0.000 0.284 220 Y C 1.918 177.780 175.900 -0.063 0.000 1.143 220 Y CA 1.418 59.514 58.100 -0.008 0.000 1.135 220 Y CB -0.166 38.199 38.460 -0.158 0.000 0.980 220 Y HN 0.021 nan 8.280 nan 0.000 0.499 221 L N 0.255 121.488 121.223 0.016 0.000 2.093 221 L HA -0.181 4.160 4.340 0.002 0.000 0.208 221 L C 2.561 179.350 176.870 -0.135 0.000 1.085 221 L CA 1.834 56.633 54.840 -0.068 0.000 0.755 221 L CB -0.461 41.663 42.059 0.110 0.000 0.904 221 L HN 0.413 nan 8.230 nan 0.000 0.435 222 E N -0.112 120.050 120.200 -0.064 0.000 2.077 222 E HA -0.261 4.090 4.350 0.002 0.000 0.193 222 E C 1.487 178.049 176.600 -0.064 0.000 0.989 222 E CA 1.515 57.889 56.400 -0.042 0.000 0.800 222 E CB 0.165 29.864 29.700 -0.002 0.000 0.746 222 E HN 0.454 nan 8.360 nan 0.000 0.452 223 D N -0.252 120.098 120.400 -0.083 0.000 2.234 223 D HA -0.109 4.532 4.640 0.002 0.000 0.205 223 D C 1.871 178.069 176.300 -0.170 0.000 0.962 223 D CA 0.610 54.580 54.000 -0.049 0.000 0.855 223 D CB 0.051 40.904 40.800 0.087 0.000 0.951 223 D HN 0.141 nan 8.370 nan 0.000 0.500 224 Q N 0.548 120.145 119.800 -0.338 0.000 2.137 224 Q HA -0.076 4.265 4.340 0.002 0.000 0.198 224 Q C 2.019 177.894 176.000 -0.210 0.000 0.960 224 Q CA 1.039 56.620 55.803 -0.370 0.000 0.847 224 Q CB 0.061 28.441 28.738 -0.598 0.000 0.915 224 Q HN 0.123 nan 8.270 nan 0.000 0.448 225 Q N -0.991 118.715 119.800 -0.157 0.000 2.181 225 Q HA -0.059 4.282 4.340 0.002 0.000 0.205 225 Q C 1.197 177.154 176.000 -0.071 0.000 0.980 225 Q CA 1.494 57.242 55.803 -0.092 0.000 0.862 225 Q CB -0.332 28.369 28.738 -0.061 0.000 0.905 225 Q HN 0.411 nan 8.270 nan 0.000 0.429 226 G N -0.200 108.559 108.800 -0.069 0.000 3.609 226 G HA2 0.354 4.315 3.960 0.002 0.000 0.280 226 G HA3 0.354 4.315 3.960 0.002 0.000 0.280 226 G C 0.627 175.495 174.900 -0.053 0.000 1.155 226 G CA -0.007 45.068 45.100 -0.043 0.000 0.876 226 G HN 0.368 nan 8.290 nan 0.000 0.535 227 G N -0.704 108.044 108.800 -0.086 0.000 2.395 227 G HA2 0.174 4.136 3.960 0.002 0.000 0.300 227 G HA3 0.174 4.136 3.960 0.002 0.000 0.300 227 G C 0.334 175.182 174.900 -0.086 0.000 0.998 227 G CA 0.738 45.783 45.100 -0.092 0.000 1.046 227 G HN 1.212 nan 8.290 nan 0.000 0.513 228 R N 0.109 120.544 120.500 -0.108 0.000 2.476 228 R HA 0.743 5.085 4.340 0.002 0.000 0.305 228 R C -0.090 176.083 176.300 -0.213 0.000 0.965 228 R CA -0.275 55.733 56.100 -0.154 0.000 0.867 228 R CB 0.906 31.139 30.300 -0.111 0.000 1.176 228 R HN 0.591 nan 8.270 nan 0.000 0.447 229 E N 1.515 121.570 120.200 -0.243 0.000 2.227 229 E HA 0.467 4.818 4.350 0.002 0.000 0.282 229 E C -0.625 175.821 176.600 -0.255 0.000 1.015 229 E CA -0.223 56.030 56.400 -0.244 0.000 0.823 229 E CB 0.989 30.460 29.700 -0.381 0.000 1.081 229 E HN 0.630 nan 8.360 nan 0.000 0.396 230 F N 0.352 120.390 119.950 0.146 0.000 2.831 230 F HA 0.206 4.734 4.527 0.002 0.000 0.334 230 F C -0.002 175.993 175.800 0.325 0.000 1.071 230 F CA -0.549 57.584 58.000 0.220 0.000 1.172 230 F CB 0.523 39.679 39.000 0.261 0.000 1.054 230 F HN 0.473 nan 8.300 nan 0.000 0.572 231 W N 2.934 124.339 121.300 0.175 0.000 2.150 231 W HA 0.329 4.989 4.660 0.001 0.000 0.341 231 W C -2.203 174.335 176.519 0.032 0.000 1.276 231 W CA -2.428 54.934 57.345 0.028 0.000 1.238 231 W CB -0.601 28.966 29.460 0.179 0.000 1.128 231 W HN -0.223 nan 8.180 nan 0.000 0.581 232 P HA 0.001 nan 4.420 nan 0.000 0.276 232 P C 0.546 177.776 177.300 -0.116 0.000 1.253 232 P CA -0.033 62.981 63.100 -0.142 0.000 0.766 232 P CB 1.058 32.532 31.700 -0.377 0.000 0.845 233 Q N 4.123 123.794 119.800 -0.216 0.000 2.062 233 Q HA -0.282 4.059 4.340 0.002 0.000 0.209 233 Q C 1.516 177.062 176.000 -0.756 0.000 0.996 233 Q CA 2.051 57.375 55.803 -0.799 0.000 0.859 233 Q CB -0.621 27.901 28.738 -0.359 0.000 0.920 233 Q HN 0.431 nan 8.270 nan 0.000 0.415 234 E N -0.914 119.077 120.200 -0.348 0.000 2.219 234 E HA -0.182 4.170 4.350 0.002 0.000 0.198 234 E C 1.763 178.254 176.600 -0.182 0.000 0.998 234 E CA 1.392 57.655 56.400 -0.227 0.000 0.818 234 E CB 0.111 29.746 29.700 -0.108 0.000 0.741 234 E HN 0.323 nan 8.360 nan 0.000 0.477 235 V N 0.722 120.542 119.914 -0.156 0.000 2.398 235 V HA -0.136 3.985 4.120 0.002 0.000 0.236 235 V C 2.229 178.449 176.094 0.211 0.000 1.054 235 V CA 1.270 63.599 62.300 0.049 0.000 1.060 235 V CB -1.052 30.816 31.823 0.075 0.000 0.707 235 V HN 0.502 nan 8.190 nan 0.000 0.480 236 W N 1.763 123.217 121.300 0.256 0.000 2.350 236 W HA -0.204 4.457 4.660 0.001 0.000 0.289 236 W C 2.255 178.945 176.519 0.285 0.000 1.215 236 W CA 1.423 58.988 57.345 0.367 0.000 1.236 236 W CB -1.333 28.291 29.460 0.274 0.000 1.130 236 W HN 0.458 nan 8.180 nan 0.000 0.541 237 S N 1.433 116.964 115.700 -0.282 0.000 2.507 237 S HA -0.079 4.392 4.470 0.002 0.000 0.235 237 S C 1.535 176.112 174.600 -0.038 0.000 0.988 237 S CA 0.530 58.560 58.200 -0.282 0.000 0.944 237 S CB -0.628 62.142 63.200 -0.717 0.000 0.762 237 S HN 0.371 nan 8.310 nan 0.000 0.526 238 R N -0.348 120.164 120.500 0.019 0.000 2.363 238 R HA 0.202 4.544 4.340 0.002 0.000 0.236 238 R C -0.046 176.057 176.300 -0.328 0.000 0.966 238 R CA 0.328 56.336 56.100 -0.154 0.000 1.100 238 R CB -0.171 29.976 30.300 -0.256 0.000 1.125 238 R HN 0.641 nan 8.270 nan 0.000 0.514 239 Y N -1.786 118.614 120.300 0.166 0.000 2.666 239 Y HA 0.294 4.845 4.550 0.001 0.000 0.260 239 Y C 0.001 176.014 175.900 0.189 0.000 1.089 239 Y CA -0.494 57.729 58.100 0.206 0.000 1.246 239 Y CB 1.541 40.207 38.460 0.343 0.000 1.353 239 Y HN -0.180 nan 8.280 nan 0.000 0.558 240 V N -0.414 119.672 119.914 0.286 0.000 3.121 240 V HA 0.384 4.505 4.120 0.002 0.000 0.263 240 V C -0.121 176.101 176.094 0.213 0.000 1.795 240 V CA -0.037 62.372 62.300 0.181 0.000 0.979 240 V CB 1.469 33.316 31.823 0.039 0.000 1.335 240 V HN -0.007 nan 8.190 nan 0.000 0.462 241 K N 2.898 123.376 120.400 0.130 0.000 2.243 241 K HA 0.351 4.672 4.320 0.002 0.000 0.201 241 K C 0.740 177.495 176.600 0.258 0.000 1.051 241 K CA 1.676 58.053 56.287 0.151 0.000 0.970 241 K CB 0.117 32.652 32.500 0.060 0.000 0.755 241 K HN 0.805 nan 8.250 nan 0.000 0.465 242 K N 0.020 120.455 120.400 0.059 0.000 2.468 242 K HA 0.368 4.689 4.320 0.002 0.000 0.252 242 K C 0.421 176.564 176.600 -0.761 0.000 0.932 242 K CA -0.561 55.590 56.287 -0.228 0.000 0.794 242 K CB 1.906 34.299 32.500 -0.178 0.000 1.241 242 K HN -0.080 nan 8.250 nan 0.000 0.428 243 L N 4.460 124.808 121.223 -1.458 0.000 2.012 243 L HA 0.030 4.371 4.340 0.002 0.000 0.210 243 L C 1.750 178.047 176.870 -0.956 0.000 1.073 243 L CA 2.788 56.599 54.840 -1.715 0.000 0.748 243 L CB -0.875 40.121 42.059 -1.772 0.000 0.891 243 L HN 0.971 nan 8.230 nan 0.000 0.431 244 G N -1.498 106.940 108.800 -0.604 0.000 2.586 244 G HA2 -0.247 3.714 3.960 0.002 0.000 0.215 244 G HA3 -0.247 3.714 3.960 0.002 0.000 0.215 244 G C 1.051 175.801 174.900 -0.249 0.000 1.128 244 G CA 0.734 45.637 45.100 -0.328 0.000 0.774 244 G HN 0.440 nan 8.290 nan 0.000 0.543 245 D N -0.162 120.011 120.400 -0.379 0.000 2.350 245 D HA -0.019 4.623 4.640 0.002 0.000 0.216 245 D C 1.547 177.761 176.300 -0.143 0.000 0.968 245 D CA 0.216 54.068 54.000 -0.248 0.000 0.894 245 D CB -0.115 40.533 40.800 -0.253 0.000 0.909 245 D HN 0.285 nan 8.370 nan 0.000 0.520 246 F N 0.526 120.323 119.950 -0.255 0.000 2.502 246 F HA 0.157 4.685 4.527 0.002 0.000 0.298 246 F C 2.305 177.914 175.800 -0.318 0.000 1.111 246 F CA -0.150 57.577 58.000 -0.455 0.000 1.445 246 F CB -0.884 37.632 39.000 -0.806 0.000 1.081 246 F HN -0.070 nan 8.300 nan 0.000 0.558 247 A N -0.162 122.706 122.820 0.080 0.000 2.014 247 A HA -0.105 4.216 4.320 0.002 0.000 0.218 247 A C 1.272 178.871 177.584 0.025 0.000 1.163 247 A CA 0.471 52.567 52.037 0.098 0.000 0.652 247 A CB -0.559 18.489 19.000 0.079 0.000 0.808 247 A HN 0.186 nan 8.150 nan 0.000 0.449 248 K N 0.225 120.617 120.400 -0.012 0.000 2.339 248 K HA 0.252 4.574 4.320 0.002 0.000 0.286 248 K C -2.100 174.484 176.600 -0.027 0.000 1.050 248 K CA -1.736 54.539 56.287 -0.019 0.000 0.956 248 K CB 0.812 33.295 32.500 -0.029 0.000 0.990 248 K HN -0.023 nan 8.250 nan 0.000 0.475 249 P HA -0.227 nan 4.420 nan 0.000 0.218 249 P C 0.719 178.003 177.300 -0.027 0.000 1.149 249 P CA 1.109 64.198 63.100 -0.018 0.000 0.817 249 P CB 0.146 31.843 31.700 -0.005 0.000 0.785 250 E N -0.299 119.889 120.200 -0.021 0.000 2.510 250 E HA -0.151 4.200 4.350 0.002 0.000 0.202 250 E C 0.341 176.928 176.600 -0.022 0.000 1.072 250 E CA 1.018 57.407 56.400 -0.017 0.000 0.883 250 E CB -1.118 28.575 29.700 -0.011 0.000 0.818 250 E HN 0.393 nan 8.360 nan 0.000 0.548 251 N N -0.567 118.109 118.700 -0.040 0.000 2.159 251 N HA 0.150 4.891 4.740 0.002 0.000 0.217 251 N C 0.847 176.280 175.510 -0.128 0.000 1.223 251 N CA -0.264 52.759 53.050 -0.044 0.000 0.896 251 N CB 0.357 38.843 38.487 -0.002 0.000 1.064 251 N HN -0.071 nan 8.380 nan 0.000 0.518 252 I N 1.610 122.092 120.570 -0.146 0.000 2.530 252 I HA -0.237 3.935 4.170 0.002 0.000 0.257 252 I C 1.564 177.569 176.117 -0.187 0.000 1.179 252 I CA 1.279 62.448 61.300 -0.219 0.000 1.440 252 I CB -0.242 37.700 38.000 -0.097 0.000 1.087 252 I HN 0.185 nan 8.210 nan 0.000 0.440 253 D N 0.060 120.395 120.400 -0.108 0.000 2.104 253 D HA -0.178 4.464 4.640 0.002 0.000 0.194 253 D C 2.323 178.566 176.300 -0.095 0.000 0.994 253 D CA 1.410 55.367 54.000 -0.073 0.000 0.830 253 D CB -0.128 40.655 40.800 -0.028 0.000 0.959 253 D HN 0.306 nan 8.370 nan 0.000 0.452 254 L N 0.571 121.735 121.223 -0.097 0.000 2.095 254 L HA -0.017 4.325 4.340 0.002 0.000 0.204 254 L C 2.680 179.325 176.870 -0.374 0.000 1.080 254 L CA 0.664 55.476 54.840 -0.045 0.000 0.759 254 L CB -0.500 41.643 42.059 0.139 0.000 0.914 254 L HN -0.061 nan 8.230 nan 0.000 0.439 255 A N 0.245 122.630 122.820 -0.726 0.000 1.915 255 A HA -0.236 4.085 4.320 0.002 0.000 0.220 255 A C 2.252 179.341 177.584 -0.824 0.000 1.198 255 A CA 2.480 53.584 52.037 -1.556 0.000 0.647 255 A CB -0.997 16.679 19.000 -2.207 0.000 0.825 255 A HN 0.250 nan 8.150 nan 0.000 0.456 256 V N -0.495 119.178 119.914 -0.401 0.000 2.719 256 V HA -0.216 3.905 4.120 0.002 0.000 0.252 256 V C 2.514 178.496 176.094 -0.185 0.000 1.065 256 V CA 1.818 64.040 62.300 -0.131 0.000 1.086 256 V CB -0.736 31.043 31.823 -0.073 0.000 0.700 256 V HN 0.635 nan 8.190 nan 0.000 0.467 257 Q N -0.900 118.783 119.800 -0.195 0.000 2.016 257 Q HA -0.241 4.100 4.340 0.002 0.000 0.200 257 Q C 2.509 178.370 176.000 -0.232 0.000 0.978 257 Q CA 2.041 57.781 55.803 -0.106 0.000 0.833 257 Q CB -0.595 28.203 28.738 0.101 0.000 0.895 257 Q HN 0.688 nan 8.270 nan 0.000 0.427 258 C N 0.888 119.792 119.300 -0.661 0.000 2.393 258 C HA -0.193 4.268 4.460 0.002 0.000 0.276 258 C C 2.618 177.443 174.990 -0.275 0.000 1.215 258 C CA 1.002 59.574 59.018 -0.743 0.000 1.743 258 C CB -1.165 26.037 27.740 -0.897 0.000 2.044 258 C HN 0.575 nan 8.230 nan 0.000 0.464 259 L N 2.420 123.553 121.223 -0.149 0.000 1.978 259 L HA -0.201 4.141 4.340 0.002 0.000 0.218 259 L C 2.188 178.986 176.870 -0.119 0.000 1.075 259 L CA 2.616 57.430 54.840 -0.043 0.000 0.767 259 L CB -1.239 40.873 42.059 0.088 0.000 0.890 259 L HN 0.414 nan 8.230 nan 0.000 0.434 260 N N -0.329 118.286 118.700 -0.143 0.000 2.205 260 N HA -0.223 4.519 4.740 0.002 0.000 0.186 260 N C 1.814 177.357 175.510 0.055 0.000 1.015 260 N CA 1.466 54.468 53.050 -0.081 0.000 0.862 260 N CB -0.267 38.123 38.487 -0.163 0.000 0.986 260 N HN 0.589 nan 8.380 nan 0.000 0.429 261 E N 0.799 121.004 120.200 0.008 0.000 2.031 261 E HA -0.078 4.274 4.350 0.002 0.000 0.193 261 E C 1.989 178.616 176.600 0.045 0.000 0.994 261 E CA 0.626 57.058 56.400 0.055 0.000 0.800 261 E CB -0.022 29.719 29.700 0.068 0.000 0.752 261 E HN 0.254 nan 8.360 nan 0.000 0.447 262 L N 0.793 121.981 121.223 -0.060 0.000 2.079 262 L HA -0.220 4.121 4.340 0.002 0.000 0.210 262 L C 2.495 179.418 176.870 0.088 0.000 1.081 262 L CA 0.907 55.717 54.840 -0.050 0.000 0.752 262 L CB -0.419 41.410 42.059 -0.383 0.000 0.896 262 L HN 0.269 nan 8.230 nan 0.000 0.433 263 I N -0.689 119.921 120.570 0.066 0.000 2.252 263 I HA -0.231 3.940 4.170 0.002 0.000 0.245 263 I C 2.509 178.740 176.117 0.191 0.000 1.102 263 I CA 1.353 62.731 61.300 0.130 0.000 1.385 263 I CB -0.564 37.547 38.000 0.186 0.000 1.064 263 I HN 0.230 nan 8.210 nan 0.000 0.414 264 T N 0.815 115.492 114.554 0.205 0.000 2.720 264 T HA -0.207 4.144 4.350 0.002 0.000 0.268 264 T C 1.800 176.686 174.700 0.310 0.000 1.037 264 T CA 1.726 63.964 62.100 0.231 0.000 1.144 264 T CB -0.473 68.520 68.868 0.209 0.000 0.864 264 T HN 0.361 nan 8.240 nan 0.000 0.444 265 N N 1.944 120.794 118.700 0.250 0.000 2.007 265 N HA -0.149 4.593 4.740 0.002 0.000 0.197 265 N C 2.158 177.859 175.510 0.318 0.000 1.050 265 N CA 2.207 55.405 53.050 0.246 0.000 0.856 265 N CB -0.750 37.896 38.487 0.264 0.000 1.050 265 N HN 0.362 nan 8.380 nan 0.000 0.423 266 A N 1.470 124.467 122.820 0.296 0.000 1.958 266 A HA -0.132 4.189 4.320 0.002 0.000 0.221 266 A C 2.644 180.518 177.584 0.484 0.000 1.178 266 A CA 1.411 53.638 52.037 0.318 0.000 0.642 266 A CB -0.983 18.061 19.000 0.074 0.000 0.816 266 A HN 0.460 nan 8.150 nan 0.000 0.453 267 L N -1.764 119.682 121.223 0.371 0.000 2.187 267 L HA -0.215 4.126 4.340 0.002 0.000 0.213 267 L C 2.318 179.311 176.870 0.204 0.000 1.100 267 L CA 1.375 56.402 54.840 0.311 0.000 0.765 267 L CB -0.574 41.597 42.059 0.187 0.000 0.904 267 L HN 0.490 nan 8.230 nan 0.000 0.437 268 H N -1.840 117.302 119.070 0.119 0.000 2.545 268 H HA -0.130 4.427 4.556 0.002 0.000 0.282 268 H C 1.759 177.036 175.328 -0.084 0.000 1.020 268 H CA 1.139 57.180 56.048 -0.013 0.000 1.243 268 H CB -0.001 29.711 29.762 -0.085 0.000 1.377 268 H HN 0.384 nan 8.280 nan 0.000 0.581 269 H N -1.244 117.912 119.070 0.143 0.000 2.551 269 H HA 0.011 4.568 4.556 0.002 0.000 0.266 269 H C 1.785 177.034 175.328 -0.132 0.000 0.964 269 H CA 0.169 56.240 56.048 0.038 0.000 1.180 269 H CB 0.369 30.189 29.762 0.096 0.000 1.408 269 H HN 0.246 nan 8.280 nan 0.000 0.563 270 I N 1.203 121.716 120.570 -0.095 0.000 2.194 270 I HA -0.174 3.997 4.170 0.002 0.000 0.246 270 I C -0.681 175.357 176.117 -0.133 0.000 1.093 270 I CA 1.359 62.505 61.300 -0.257 0.000 1.355 270 I CB -1.680 36.216 38.000 -0.173 0.000 1.046 270 I HN 0.222 nan 8.210 nan 0.000 0.413 271 P HA -0.090 nan 4.420 nan 0.000 0.217 271 P C 1.245 178.551 177.300 0.010 0.000 1.151 271 P CA 1.218 64.313 63.100 -0.010 0.000 0.828 271 P CB 0.029 31.732 31.700 0.004 0.000 0.788 272 D N -0.749 119.664 120.400 0.022 0.000 2.123 272 D HA -0.118 4.524 4.640 0.002 0.000 0.196 272 D C 1.981 178.312 176.300 0.051 0.000 0.992 272 D CA 1.114 55.149 54.000 0.058 0.000 0.833 272 D CB -0.750 40.102 40.800 0.087 0.000 0.954 272 D HN -0.026 nan 8.370 nan 0.000 0.455 273 V N 1.080 120.971 119.914 -0.038 0.000 2.332 273 V HA -0.221 3.900 4.120 0.002 0.000 0.248 273 V C 2.513 178.600 176.094 -0.013 0.000 1.055 273 V CA 1.148 63.398 62.300 -0.085 0.000 1.038 273 V CB -0.369 31.281 31.823 -0.288 0.000 0.651 273 V HN 0.166 nan 8.190 nan 0.000 0.450 274 I N 0.088 120.641 120.570 -0.029 0.000 2.394 274 I HA -0.187 3.984 4.170 0.002 0.000 0.251 274 I C 2.503 178.655 176.117 0.060 0.000 1.136 274 I CA 1.615 62.915 61.300 -0.001 0.000 1.425 274 I CB -0.498 37.491 38.000 -0.019 0.000 1.079 274 I HN 0.324 nan 8.210 nan 0.000 0.425 275 T N -0.261 114.337 114.554 0.074 0.000 2.737 275 T HA -0.244 4.108 4.350 0.002 0.000 0.265 275 T C 1.770 176.538 174.700 0.113 0.000 1.038 275 T CA 1.460 63.611 62.100 0.085 0.000 1.144 275 T CB -0.537 68.381 68.868 0.083 0.000 0.866 275 T HN 0.302 nan 8.240 nan 0.000 0.434 276 Y N 1.698 122.018 120.300 0.033 0.000 2.070 276 Y HA -0.136 4.416 4.550 0.002 0.000 0.280 276 Y C 2.114 178.054 175.900 0.066 0.000 1.148 276 Y CA 1.321 59.453 58.100 0.053 0.000 1.125 276 Y CB -0.533 37.953 38.460 0.043 0.000 0.975 276 Y HN 0.080 nan 8.280 nan 0.000 0.492 277 L N -0.266 121.121 121.223 0.273 0.000 2.141 277 L HA -0.211 4.130 4.340 0.002 0.000 0.209 277 L C 2.612 179.621 176.870 0.231 0.000 1.094 277 L CA 1.480 56.451 54.840 0.218 0.000 0.763 277 L CB -0.641 41.471 42.059 0.088 0.000 0.908 277 L HN 0.360 nan 8.230 nan 0.000 0.437 278 S N -0.394 115.398 115.700 0.153 0.000 2.419 278 S HA -0.178 4.293 4.470 0.002 0.000 0.233 278 S C 1.975 176.615 174.600 0.067 0.000 1.016 278 S CA 0.740 59.011 58.200 0.119 0.000 0.974 278 S CB -0.354 62.892 63.200 0.076 0.000 0.786 278 S HN 0.412 nan 8.310 nan 0.000 0.492 279 R N 0.520 121.028 120.500 0.013 0.000 2.200 279 R HA 0.322 4.664 4.340 0.002 0.000 0.208 279 R C 0.191 176.474 176.300 -0.028 0.000 1.033 279 R CA 0.021 56.102 56.100 -0.032 0.000 1.000 279 R CB -0.379 29.865 30.300 -0.094 0.000 0.906 279 R HN 0.376 nan 8.270 nan 0.000 0.462 280 L N 1.706 122.931 121.223 0.004 0.000 2.490 280 L HA 0.007 4.348 4.340 0.002 0.000 0.274 280 L C 1.195 178.107 176.870 0.070 0.000 1.201 280 L CA 0.247 55.120 54.840 0.055 0.000 0.869 280 L CB 0.441 42.614 42.059 0.189 0.000 1.123 280 L HN 0.072 nan 8.230 nan 0.000 0.484 281 R N 1.453 121.975 120.500 0.036 0.000 2.476 281 R HA 0.188 4.530 4.340 0.002 0.000 0.276 281 R C -0.204 176.104 176.300 0.014 0.000 0.941 281 R CA -0.033 56.077 56.100 0.016 0.000 1.088 281 R CB -0.012 30.300 30.300 0.020 0.000 1.216 281 R HN 0.580 nan 8.270 nan 0.000 0.533 282 N N 0.929 119.644 118.700 0.024 0.000 2.399 282 N HA 0.028 4.769 4.740 0.002 0.000 0.284 282 N C 0.401 175.916 175.510 0.007 0.000 1.025 282 N CA -0.020 53.033 53.050 0.004 0.000 0.885 282 N CB 2.405 40.885 38.487 -0.012 0.000 1.339 282 N HN -0.239 nan 8.380 nan 0.000 0.487 283 Q N 2.194 121.988 119.800 -0.009 0.000 2.061 283 Q HA -0.144 4.197 4.340 0.002 0.000 0.204 283 Q C 1.843 177.879 176.000 0.060 0.000 0.984 283 Q CA 2.540 58.357 55.803 0.024 0.000 0.846 283 Q CB -0.243 28.486 28.738 -0.014 0.000 0.902 283 Q HN 0.773 nan 8.270 nan 0.000 0.421 284 S N -1.366 114.317 115.700 -0.028 0.000 2.370 284 S HA -0.145 4.326 4.470 0.002 0.000 0.226 284 S C 1.961 176.547 174.600 -0.023 0.000 1.033 284 S CA 1.595 59.769 58.200 -0.043 0.000 1.011 284 S CB -0.811 62.302 63.200 -0.145 0.000 0.852 284 S HN 0.215 nan 8.310 nan 0.000 0.457 285 V N 0.803 120.642 119.914 -0.124 0.000 2.453 285 V HA -0.007 4.114 4.120 0.002 0.000 0.247 285 V C 2.116 178.216 176.094 0.010 0.000 1.048 285 V CA 1.766 63.925 62.300 -0.236 0.000 1.049 285 V CB -1.132 30.338 31.823 -0.588 0.000 0.672 285 V HN 0.532 nan 8.190 nan 0.000 0.457 286 F N 1.809 121.731 119.950 -0.048 0.000 2.046 286 F HA -0.215 4.314 4.527 0.002 0.000 0.297 286 F C 2.258 178.091 175.800 0.056 0.000 1.123 286 F CA 2.328 60.339 58.000 0.018 0.000 1.199 286 F CB -0.533 38.465 39.000 -0.004 0.000 0.972 286 F HN 0.186 nan 8.300 nan 0.000 0.474 287 N N -0.620 118.216 118.700 0.227 0.000 2.061 287 N HA -0.283 4.458 4.740 0.002 0.000 0.193 287 N C 1.943 177.480 175.510 0.044 0.000 1.030 287 N CA 1.419 54.542 53.050 0.120 0.000 0.856 287 N CB -0.540 38.028 38.487 0.135 0.000 1.023 287 N HN 0.324 nan 8.380 nan 0.000 0.424 288 F N 1.769 121.706 119.950 -0.021 0.000 2.091 288 F HA -0.248 4.280 4.527 0.002 0.000 0.299 288 F C 2.254 178.072 175.800 0.031 0.000 1.103 288 F CA 1.304 59.324 58.000 0.033 0.000 1.228 288 F CB -0.444 38.616 39.000 0.100 0.000 0.984 288 F HN 0.076 nan 8.300 nan 0.000 0.477 289 C N 0.056 119.373 119.300 0.029 0.000 2.492 289 C HA 0.187 4.648 4.460 0.002 0.000 0.279 289 C C 3.097 177.946 174.990 -0.236 0.000 1.335 289 C CA 0.712 59.687 59.018 -0.071 0.000 1.734 289 C CB -1.610 26.206 27.740 0.128 0.000 2.027 289 C HN 0.631 nan 8.230 nan 0.000 0.496 290 A N 0.591 123.192 122.820 -0.365 0.000 1.872 290 A HA -0.037 4.284 4.320 0.002 0.000 0.214 290 A C 1.999 179.436 177.584 -0.244 0.000 1.187 290 A CA 1.281 53.061 52.037 -0.428 0.000 0.614 290 A CB -0.557 18.019 19.000 -0.707 0.000 0.826 290 A HN 0.516 nan 8.150 nan 0.000 0.442 291 I N 0.001 120.442 120.570 -0.215 0.000 2.226 291 I HA -0.163 4.009 4.170 0.002 0.000 0.245 291 I C -0.686 175.315 176.117 -0.194 0.000 1.100 291 I CA 1.390 62.587 61.300 -0.172 0.000 1.374 291 I CB -0.656 37.243 38.000 -0.168 0.000 1.057 291 I HN 0.220 nan 8.210 nan 0.000 0.413 292 P HA -0.144 nan 4.420 nan 0.000 0.219 292 P C 1.411 178.642 177.300 -0.114 0.000 1.150 292 P CA 1.083 64.042 63.100 -0.234 0.000 0.814 292 P CB -0.008 31.515 31.700 -0.294 0.000 0.787 293 Q N -0.632 119.114 119.800 -0.091 0.000 2.079 293 Q HA -0.070 4.271 4.340 0.002 0.000 0.200 293 Q C 2.228 178.237 176.000 0.016 0.000 0.974 293 Q CA 1.142 56.949 55.803 0.007 0.000 0.840 293 Q CB -1.394 27.294 28.738 -0.084 0.000 0.898 293 Q HN 0.154 nan 8.270 nan 0.000 0.430 294 V N 1.155 121.035 119.914 -0.056 0.000 2.332 294 V HA -0.272 3.849 4.120 0.002 0.000 0.248 294 V C 2.359 178.392 176.094 -0.101 0.000 1.055 294 V CA 1.761 64.033 62.300 -0.047 0.000 1.038 294 V CB -0.467 31.344 31.823 -0.020 0.000 0.651 294 V HN 0.309 nan 8.190 nan 0.000 0.450 295 M N -0.680 118.857 119.600 -0.105 0.000 2.175 295 M HA -0.099 4.383 4.480 0.002 0.000 0.264 295 M C 2.245 178.454 176.300 -0.152 0.000 1.063 295 M CA 1.819 57.037 55.300 -0.136 0.000 1.119 295 M CB -0.435 32.089 32.600 -0.127 0.000 1.377 295 M HN 0.390 nan 8.290 nan 0.000 0.415 296 A N 0.441 123.202 122.820 -0.098 0.000 1.902 296 A HA -0.142 4.180 4.320 0.002 0.000 0.217 296 A C 2.015 179.508 177.584 -0.152 0.000 1.181 296 A CA 1.506 53.455 52.037 -0.148 0.000 0.623 296 A CB -0.861 18.070 19.000 -0.115 0.000 0.818 296 A HN 0.478 nan 8.150 nan 0.000 0.443 297 I N -0.342 120.242 120.570 0.025 0.000 2.286 297 I HA -0.213 3.958 4.170 0.002 0.000 0.245 297 I C 2.955 178.842 176.117 -0.384 0.000 1.104 297 I CA 0.840 62.130 61.300 -0.016 0.000 1.397 297 I CB -0.371 37.640 38.000 0.019 0.000 1.072 297 I HN 0.334 nan 8.210 nan 0.000 0.417 298 A N 1.102 123.531 122.820 -0.652 0.000 1.892 298 A HA -0.300 4.021 4.320 0.002 0.000 0.218 298 A C 2.475 179.847 177.584 -0.353 0.000 1.188 298 A CA 2.906 54.420 52.037 -0.871 0.000 0.631 298 A CB -1.374 17.307 19.000 -0.532 0.000 0.822 298 A HN 0.536 nan 8.150 nan 0.000 0.447 299 T N -2.162 112.256 114.554 -0.226 0.000 2.951 299 T HA 0.049 4.400 4.350 0.002 0.000 0.268 299 T C 1.831 176.476 174.700 -0.091 0.000 1.073 299 T CA 1.161 63.184 62.100 -0.129 0.000 1.134 299 T CB -0.467 68.328 68.868 -0.122 0.000 0.884 299 T HN 0.297 nan 8.240 nan 0.000 0.479 300 L N 0.931 122.090 121.223 -0.108 0.000 2.017 300 L HA 0.020 4.361 4.340 0.002 0.000 0.208 300 L C 3.359 180.261 176.870 0.053 0.000 1.073 300 L CA 1.435 56.257 54.840 -0.029 0.000 0.745 300 L CB -0.819 41.224 42.059 -0.026 0.000 0.894 300 L HN 0.409 nan 8.230 nan 0.000 0.432 301 A N -0.187 122.648 122.820 0.024 0.000 1.972 301 A HA -0.133 4.188 4.320 0.002 0.000 0.219 301 A C 2.491 180.149 177.584 0.123 0.000 1.169 301 A CA 1.595 53.699 52.037 0.112 0.000 0.635 301 A CB -0.543 18.580 19.000 0.205 0.000 0.810 301 A HN 0.426 nan 8.150 nan 0.000 0.446 302 A N -0.933 121.923 122.820 0.060 0.000 1.855 302 A HA -0.164 4.157 4.320 0.002 0.000 0.215 302 A C 2.247 179.859 177.584 0.047 0.000 1.191 302 A CA 1.702 53.769 52.037 0.051 0.000 0.613 302 A CB -1.194 17.811 19.000 0.009 0.000 0.829 302 A HN 0.603 nan 8.150 nan 0.000 0.442 303 C N -2.444 116.873 119.300 0.029 0.000 2.468 303 C HA 0.126 4.587 4.460 0.002 0.000 0.277 303 C C 1.276 176.273 174.990 0.010 0.000 1.400 303 C CA -0.597 58.414 59.018 -0.010 0.000 1.770 303 C CB -1.746 25.971 27.740 -0.037 0.000 1.905 303 C HN 0.539 nan 8.230 nan 0.000 0.519 304 Y N 2.540 122.834 120.300 -0.010 0.000 2.717 304 Y HA 0.079 4.630 4.550 0.002 0.000 0.330 304 Y C 1.001 176.909 175.900 0.014 0.000 1.217 304 Y CA 0.750 58.855 58.100 0.008 0.000 1.506 304 Y CB -0.076 38.402 38.460 0.030 0.000 1.268 304 Y HN 0.347 nan 8.280 nan 0.000 0.561 305 N N 2.487 120.711 118.700 -0.793 0.000 2.644 305 N HA -0.363 4.378 4.740 0.002 0.000 0.248 305 N C -1.123 174.305 175.510 -0.136 0.000 1.150 305 N CA 1.102 53.892 53.050 -0.435 0.000 0.727 305 N CB -1.027 37.278 38.487 -0.304 0.000 1.091 305 N HN 0.646 nan 8.380 nan 0.000 0.556 306 N N 0.278 118.915 118.700 -0.104 0.000 2.408 306 N HA 0.185 4.926 4.740 0.002 0.000 0.257 306 N C 1.247 176.732 175.510 -0.041 0.000 1.064 306 N CA 0.947 53.967 53.050 -0.050 0.000 0.952 306 N CB 0.891 39.348 38.487 -0.050 0.000 1.093 306 N HN 0.495 nan 8.380 nan 0.000 0.490 307 Q N 2.688 122.494 119.800 0.010 0.000 2.291 307 Q HA -0.185 4.156 4.340 0.002 0.000 0.206 307 Q C 1.597 177.638 176.000 0.069 0.000 0.976 307 Q CA 1.599 57.449 55.803 0.079 0.000 0.875 307 Q CB -0.416 28.355 28.738 0.054 0.000 0.927 307 Q HN 0.771 nan 8.270 nan 0.000 0.450 308 Q N -0.628 119.158 119.800 -0.022 0.000 2.403 308 Q HA 0.156 4.498 4.340 0.002 0.000 0.203 308 Q C 1.460 177.382 176.000 -0.131 0.000 0.932 308 Q CA 0.573 56.353 55.803 -0.038 0.000 0.945 308 Q CB 0.119 28.842 28.738 -0.024 0.000 1.045 308 Q HN 0.504 nan 8.270 nan 0.000 0.511 309 V N 0.079 119.793 119.914 -0.332 0.000 2.970 309 V HA -0.112 4.009 4.120 0.002 0.000 0.260 309 V C 0.752 176.481 176.094 -0.608 0.000 1.100 309 V CA 1.334 63.300 62.300 -0.557 0.000 1.122 309 V CB -0.450 30.855 31.823 -0.863 0.000 0.721 309 V HN 0.397 nan 8.190 nan 0.000 0.483 310 F N -1.158 118.764 119.950 -0.047 0.000 2.727 310 F HA 0.285 4.813 4.527 0.002 0.000 0.302 310 F C 1.906 177.712 175.800 0.010 0.000 1.107 310 F CA -0.068 57.908 58.000 -0.040 0.000 1.277 310 F CB 0.003 38.910 39.000 -0.154 0.000 1.079 310 F HN -0.084 nan 8.300 nan 0.000 0.594 311 K N 0.702 121.177 120.400 0.126 0.000 2.404 311 K HA 0.459 4.780 4.320 0.002 0.000 0.194 311 K C 0.823 177.451 176.600 0.047 0.000 1.023 311 K CA 0.698 57.033 56.287 0.081 0.000 1.094 311 K CB 0.344 32.879 32.500 0.058 0.000 0.841 311 K HN 0.378 nan 8.250 nan 0.000 0.523 312 G N 0.186 109.005 108.800 0.032 0.000 2.356 312 G HA2 0.324 4.285 3.960 0.002 0.000 0.288 312 G HA3 0.324 4.285 3.960 0.002 0.000 0.288 312 G C -1.761 173.132 174.900 -0.011 0.000 1.302 312 G CA -0.458 44.649 45.100 0.013 0.000 0.887 312 G HN 0.130 nan 8.290 nan 0.000 0.521 313 A N -0.894 121.920 122.820 -0.010 0.000 2.304 313 A HA 0.796 5.117 4.320 0.002 0.000 0.301 313 A C 0.271 177.839 177.584 -0.027 0.000 1.132 313 A CA -0.298 51.727 52.037 -0.020 0.000 0.819 313 A CB 1.092 20.087 19.000 -0.009 0.000 1.094 313 A HN 1.656 nan 8.150 nan 0.000 0.492 314 V N 1.336 121.228 119.914 -0.037 0.000 2.716 314 V HA 0.526 4.648 4.120 0.002 0.000 0.304 314 V C 0.165 176.247 176.094 -0.020 0.000 1.053 314 V CA -0.631 61.649 62.300 -0.033 0.000 0.984 314 V CB 1.417 33.211 31.823 -0.048 0.000 1.021 314 V HN 0.948 nan 8.190 nan 0.000 0.467 315 K N 2.404 122.798 120.400 -0.010 0.000 2.259 315 K HA 0.674 4.996 4.320 0.002 0.000 0.249 315 K C -0.795 175.810 176.600 0.007 0.000 0.942 315 K CA -0.542 55.743 56.287 -0.003 0.000 0.816 315 K CB 1.427 33.927 32.500 0.001 0.000 1.155 315 K HN 0.566 nan 8.250 nan 0.000 0.428 328 A N 1.924 124.784 122.820 0.067 0.000 3.026 328 A HA 0.411 4.732 4.320 0.002 0.000 0.272 328 A C 0.900 178.591 177.584 0.179 0.000 1.782 328 A CA 0.821 52.924 52.037 0.110 0.000 1.451 328 A CB -0.941 18.103 19.000 0.072 0.000 1.081 328 A HN 0.214 nan 8.150 nan 0.000 0.611 329 T N -2.579 112.081 114.554 0.177 0.000 3.262 329 T HA 0.312 4.664 4.350 0.002 0.000 0.300 329 T C -0.230 174.471 174.700 0.002 0.000 0.959 329 T CA -0.053 62.157 62.100 0.183 0.000 0.936 329 T CB -1.003 67.911 68.868 0.077 0.000 1.169 329 T HN 0.755 nan 8.240 nan 0.000 0.532 330 N N -0.792 117.897 118.700 -0.018 0.000 2.598 330 N HA 0.483 5.224 4.740 0.002 0.000 0.263 330 N C 0.458 175.906 175.510 -0.103 0.000 1.254 330 N CA -1.034 51.819 53.050 -0.329 0.000 0.863 330 N CB 1.183 39.542 38.487 -0.213 0.000 1.586 330 N HN -0.134 nan 8.380 nan 0.000 0.491 331 M N 0.583 120.073 119.600 -0.184 0.000 2.065 331 M HA 0.135 4.617 4.480 0.002 0.000 0.259 331 M C -1.257 175.083 176.300 0.067 0.000 1.069 331 M CA 1.693 57.058 55.300 0.107 0.000 1.110 331 M CB -1.266 31.378 32.600 0.072 0.000 1.328 331 M HN 0.652 nan 8.290 nan 0.000 0.405 332 P HA -0.065 nan 4.420 nan 0.000 0.219 332 P C 1.027 178.344 177.300 0.028 0.000 1.146 332 P CA 1.944 65.058 63.100 0.024 0.000 0.808 332 P CB -0.360 31.346 31.700 0.009 0.000 0.779 333 A N -0.581 122.255 122.820 0.028 0.000 1.858 333 A HA -0.157 4.164 4.320 0.002 0.000 0.216 333 A C 2.321 179.931 177.584 0.044 0.000 1.190 333 A CA 1.851 53.910 52.037 0.037 0.000 0.617 333 A CB -1.656 17.370 19.000 0.042 0.000 0.827 333 A HN 0.010 nan 8.150 nan 0.000 0.443 334 V N 0.203 120.167 119.914 0.084 0.000 2.287 334 V HA -0.307 3.814 4.120 0.002 0.000 0.248 334 V C 2.472 178.534 176.094 -0.054 0.000 1.053 334 V CA 2.461 64.796 62.300 0.058 0.000 1.027 334 V CB -0.774 31.126 31.823 0.128 0.000 0.646 334 V HN 0.551 nan 8.190 nan 0.000 0.447 335 K N 0.128 120.470 120.400 -0.096 0.000 2.074 335 K HA -0.215 4.106 4.320 0.002 0.000 0.209 335 K C 2.283 178.646 176.600 -0.394 0.000 1.048 335 K CA 1.710 57.793 56.287 -0.339 0.000 0.926 335 K CB -0.468 31.912 32.500 -0.199 0.000 0.713 335 K HN 0.504 nan 8.250 nan 0.000 0.444 336 A N 1.060 123.833 122.820 -0.080 0.000 1.873 336 A HA -0.135 4.186 4.320 0.002 0.000 0.215 336 A C 2.121 179.707 177.584 0.004 0.000 1.186 336 A CA 1.299 53.360 52.037 0.040 0.000 0.616 336 A CB -0.545 18.487 19.000 0.054 0.000 0.823 336 A HN 0.191 nan 8.150 nan 0.000 0.442 337 I N -0.205 120.360 120.570 -0.007 0.000 2.264 337 I HA -0.277 3.894 4.170 0.002 0.000 0.248 337 I C 2.188 178.368 176.117 0.105 0.000 1.111 337 I CA 1.307 62.624 61.300 0.028 0.000 1.382 337 I CB -0.217 37.838 38.000 0.093 0.000 1.060 337 I HN 0.332 nan 8.210 nan 0.000 0.418 338 I N -1.127 119.453 120.570 0.017 0.000 2.277 338 I HA -0.250 3.921 4.170 0.002 0.000 0.243 338 I C 2.252 178.415 176.117 0.076 0.000 1.094 338 I CA 1.041 62.360 61.300 0.032 0.000 1.393 338 I CB -0.464 37.436 38.000 -0.167 0.000 1.078 338 I HN 0.091 nan 8.210 nan 0.000 0.417 339 Y N 1.014 121.349 120.300 0.058 0.000 2.207 339 Y HA -0.292 4.259 4.550 0.002 0.000 0.287 339 Y C 2.721 178.628 175.900 0.013 0.000 1.156 339 Y CA 1.342 59.461 58.100 0.031 0.000 1.182 339 Y CB -0.986 37.479 38.460 0.008 0.000 0.979 339 Y HN 0.235 nan 8.280 nan 0.000 0.521 340 Q N -0.753 119.116 119.800 0.115 0.000 2.084 340 Q HA -0.195 4.147 4.340 0.002 0.000 0.202 340 Q C 1.796 177.751 176.000 -0.076 0.000 0.978 340 Q CA 1.796 57.573 55.803 -0.043 0.000 0.844 340 Q CB -0.651 27.980 28.738 -0.177 0.000 0.898 340 Q HN 0.515 nan 8.270 nan 0.000 0.426 341 Y N -0.992 119.327 120.300 0.032 0.000 2.314 341 Y HA -0.087 4.464 4.550 0.002 0.000 0.293 341 Y C 1.974 177.900 175.900 0.043 0.000 1.129 341 Y CA 0.943 59.058 58.100 0.025 0.000 1.201 341 Y CB -0.107 38.372 38.460 0.030 0.000 0.999 341 Y HN 0.174 nan 8.280 nan 0.000 0.541 342 M N -0.212 119.523 119.600 0.225 0.000 2.108 342 M HA -0.201 4.280 4.480 0.002 0.000 0.261 342 M C 1.918 178.320 176.300 0.170 0.000 1.066 342 M CA 1.576 56.988 55.300 0.186 0.000 1.107 342 M CB -0.843 31.889 32.600 0.219 0.000 1.356 342 M HN 0.184 nan 8.290 nan 0.000 0.406 343 E N -0.217 120.063 120.200 0.133 0.000 2.076 343 E HA -0.146 4.206 4.350 0.002 0.000 0.190 343 E C 1.935 178.578 176.600 0.071 0.000 0.979 343 E CA 0.766 57.257 56.400 0.151 0.000 0.807 343 E CB -0.281 29.463 29.700 0.074 0.000 0.761 343 E HN 0.391 nan 8.360 nan 0.000 0.454 344 E N 0.909 121.082 120.200 -0.045 0.000 2.114 344 E HA -0.173 4.178 4.350 0.002 0.000 0.199 344 E C 2.027 178.647 176.600 0.034 0.000 1.008 344 E CA 1.052 57.414 56.400 -0.063 0.000 0.810 344 E CB -0.232 29.482 29.700 0.023 0.000 0.739 344 E HN 0.266 nan 8.360 nan 0.000 0.456 345 I N -0.766 119.826 120.570 0.038 0.000 2.202 345 I HA -0.258 3.913 4.170 0.002 0.000 0.242 345 I C 2.056 178.118 176.117 -0.091 0.000 1.091 345 I CA 1.170 62.390 61.300 -0.133 0.000 1.368 345 I CB -0.562 37.290 38.000 -0.246 0.000 1.058 345 I HN 0.182 nan 8.210 nan 0.000 0.410 346 Y N 1.900 122.189 120.300 -0.018 0.000 2.151 346 Y HA -0.311 4.240 4.550 0.002 0.000 0.284 346 Y C 2.681 178.639 175.900 0.097 0.000 1.166 346 Y CA 1.939 60.059 58.100 0.033 0.000 1.163 346 Y CB -0.541 37.973 38.460 0.091 0.000 0.974 346 Y HN 0.228 nan 8.280 nan 0.000 0.511 347 H N -0.584 118.606 119.070 0.200 0.000 2.518 347 H HA 0.026 4.584 4.556 0.002 0.000 0.289 347 H C 1.346 176.732 175.328 0.096 0.000 1.051 347 H CA 1.360 57.502 56.048 0.155 0.000 1.280 347 H CB 0.022 29.846 29.762 0.104 0.000 1.380 347 H HN 0.242 nan 8.280 nan 0.000 0.566 348 R N 0.047 120.657 120.500 0.184 0.000 2.577 348 R HA 0.243 4.585 4.340 0.002 0.000 0.344 348 R C -0.361 176.067 176.300 0.213 0.000 1.037 348 R CA -0.112 56.099 56.100 0.185 0.000 1.102 348 R CB 0.844 31.282 30.300 0.230 0.000 1.313 348 R HN 0.197 nan 8.270 nan 0.000 0.561 349 I N 4.226 124.848 120.570 0.087 0.000 2.308 349 I HA 0.142 4.314 4.170 0.002 0.000 0.293 349 I C -1.978 174.179 176.117 0.067 0.000 1.078 349 I CA -1.899 59.457 61.300 0.093 0.000 1.292 349 I CB 0.883 38.812 38.000 -0.117 0.000 1.423 349 I HN -0.270 nan 8.210 nan 0.000 0.493 350 P HA 0.129 nan 4.420 nan 0.000 0.282 350 P C 0.190 177.514 177.300 0.040 0.000 1.262 350 P CA -0.234 62.902 63.100 0.060 0.000 0.773 350 P CB 0.968 32.702 31.700 0.056 0.000 0.879 351 D N 2.377 122.793 120.400 0.026 0.000 2.172 351 D HA -0.206 4.435 4.640 0.002 0.000 0.196 351 D C 1.447 177.761 176.300 0.024 0.000 0.999 351 D CA 2.009 56.021 54.000 0.019 0.000 0.856 351 D CB 0.052 40.862 40.800 0.017 0.000 0.934 351 D HN 0.354 nan 8.370 nan 0.000 0.453 352 S N -1.060 114.656 115.700 0.027 0.000 2.603 352 S HA -0.064 4.407 4.470 0.002 0.000 0.220 352 S C 0.650 175.269 174.600 0.032 0.000 0.967 352 S CA -0.220 57.995 58.200 0.026 0.000 0.920 352 S CB 0.022 63.236 63.200 0.022 0.000 0.773 352 S HN 0.227 nan 8.310 nan 0.000 0.529 353 D N 3.085 123.508 120.400 0.038 0.000 2.390 353 D HA 0.132 4.773 4.640 0.002 0.000 0.249 353 D C -1.413 174.921 176.300 0.057 0.000 1.144 353 D CA -1.750 52.278 54.000 0.047 0.000 0.880 353 D CB 1.625 42.456 40.800 0.052 0.000 1.182 353 D HN 0.037 nan 8.370 nan 0.000 0.451 354 P HA -0.095 nan 4.420 nan 0.000 0.219 354 P C 0.376 177.720 177.300 0.073 0.000 1.146 354 P CA 0.777 63.919 63.100 0.071 0.000 0.808 354 P CB 0.165 31.924 31.700 0.098 0.000 0.779 355 S N -1.554 114.199 115.700 0.088 0.000 2.581 355 S HA 0.191 4.662 4.470 0.002 0.000 0.245 355 S C 1.394 176.047 174.600 0.088 0.000 1.115 355 S CA -0.087 58.169 58.200 0.094 0.000 1.093 355 S CB -0.400 62.871 63.200 0.117 0.000 0.853 355 S HN 0.186 nan 8.310 nan 0.000 0.479 356 S N 1.621 117.360 115.700 0.064 0.000 2.377 356 S HA -0.067 4.404 4.470 0.002 0.000 0.223 356 S C 1.804 176.411 174.600 0.012 0.000 1.030 356 S CA 0.954 59.180 58.200 0.044 0.000 0.970 356 S CB -0.687 62.529 63.200 0.028 0.000 0.830 356 S HN 0.410 nan 8.310 nan 0.000 0.473 357 S N 2.554 118.268 115.700 0.022 0.000 2.338 357 S HA 0.005 4.476 4.470 0.002 0.000 0.218 357 S C 2.516 177.135 174.600 0.032 0.000 1.032 357 S CA 1.618 59.828 58.200 0.018 0.000 0.999 357 S CB -1.086 62.131 63.200 0.029 0.000 0.905 357 S HN 0.888 nan 8.310 nan 0.000 0.439 358 K N 1.377 121.814 120.400 0.061 0.000 2.173 358 K HA -0.196 4.125 4.320 0.002 0.000 0.207 358 K C 2.140 178.795 176.600 0.090 0.000 1.046 358 K CA 2.246 58.593 56.287 0.099 0.000 0.929 358 K CB -2.007 30.568 32.500 0.126 0.000 0.720 358 K HN 0.567 nan 8.250 nan 0.000 0.453 359 T N 0.049 114.637 114.554 0.057 0.000 2.809 359 T HA -0.051 4.300 4.350 0.002 0.000 0.260 359 T C 2.153 176.824 174.700 -0.049 0.000 1.039 359 T CA 0.953 63.066 62.100 0.023 0.000 1.141 359 T CB -0.146 68.734 68.868 0.020 0.000 0.869 359 T HN 0.536 nan 8.240 nan 0.000 0.437 360 R N 1.103 121.536 120.500 -0.112 0.000 2.096 360 R HA -0.161 4.181 4.340 0.002 0.000 0.240 360 R C 2.710 179.036 176.300 0.044 0.000 1.139 360 R CA 1.564 57.593 56.100 -0.118 0.000 0.952 360 R CB -0.457 29.758 30.300 -0.142 0.000 0.854 360 R HN 0.492 nan 8.270 nan 0.000 0.436 361 Q N 0.787 120.606 119.800 0.031 0.000 2.030 361 Q HA -0.212 4.129 4.340 0.002 0.000 0.204 361 Q C 2.136 178.142 176.000 0.010 0.000 0.986 361 Q CA 1.690 57.517 55.803 0.041 0.000 0.843 361 Q CB -0.131 28.638 28.738 0.052 0.000 0.904 361 Q HN 0.238 nan 8.270 nan 0.000 0.420 362 I N 0.722 121.267 120.570 -0.042 0.000 2.315 362 I HA -0.207 3.964 4.170 0.002 0.000 0.248 362 I C 1.979 178.054 176.117 -0.069 0.000 1.117 362 I CA 1.077 62.273 61.300 -0.173 0.000 1.404 362 I CB -0.234 37.515 38.000 -0.418 0.000 1.071 362 I HN 0.282 nan 8.210 nan 0.000 0.419 363 I N -0.105 120.474 120.570 0.016 0.000 2.315 363 I HA -0.263 3.908 4.170 0.002 0.000 0.248 363 I C 2.230 178.398 176.117 0.086 0.000 1.117 363 I CA 1.436 62.790 61.300 0.090 0.000 1.404 363 I CB -0.349 37.772 38.000 0.202 0.000 1.071 363 I HN 0.188 nan 8.210 nan 0.000 0.419 364 S N -0.523 115.229 115.700 0.087 0.000 2.428 364 S HA -0.109 4.363 4.470 0.002 0.000 0.230 364 S C 1.975 176.581 174.600 0.011 0.000 1.014 364 S CA 1.294 59.521 58.200 0.046 0.000 0.957 364 S CB -0.374 62.866 63.200 0.067 0.000 0.784 364 S HN 0.386 nan 8.310 nan 0.000 0.499 365 T N 2.794 117.350 114.554 0.004 0.000 2.737 365 T HA 0.091 4.442 4.350 0.002 0.000 0.265 365 T C 1.708 176.410 174.700 0.003 0.000 1.038 365 T CA 0.975 63.071 62.100 -0.007 0.000 1.144 365 T CB -0.421 68.428 68.868 -0.031 0.000 0.866 365 T HN 0.285 nan 8.240 nan 0.000 0.434 366 I N 0.499 121.077 120.570 0.013 0.000 2.208 366 I HA -0.188 3.984 4.170 0.002 0.000 0.245 366 I C 2.660 178.824 176.117 0.078 0.000 1.097 366 I CA 1.429 62.770 61.300 0.069 0.000 1.363 366 I CB -0.180 37.878 38.000 0.097 0.000 1.051 366 I HN 0.099 nan 8.210 nan 0.000 0.413 367 R N -0.445 120.050 120.500 -0.010 0.000 2.236 367 R HA -0.048 4.293 4.340 0.002 0.000 0.208 367 R C 1.927 178.124 176.300 -0.172 0.000 1.036 367 R CA 1.578 57.580 56.100 -0.163 0.000 1.001 367 R CB -0.075 30.131 30.300 -0.156 0.000 0.896 367 R HN 0.496 nan 8.270 nan 0.000 0.464 368 T N -3.774 110.735 114.554 -0.075 0.000 2.975 368 T HA 0.057 4.408 4.350 0.002 0.000 0.257 368 T C 0.771 175.462 174.700 -0.016 0.000 1.003 368 T CA -0.420 61.646 62.100 -0.056 0.000 0.932 368 T CB 0.352 69.196 68.868 -0.040 0.000 1.087 368 T HN -0.127 nan 8.240 nan 0.000 0.512 369 Q N 1.881 121.687 119.800 0.010 0.000 2.498 369 Q HA 0.303 4.644 4.340 0.002 0.000 0.299 369 Q C -0.409 175.621 176.000 0.051 0.000 1.178 369 Q CA 1.075 56.900 55.803 0.036 0.000 0.997 369 Q CB 0.190 28.962 28.738 0.056 0.000 1.306 369 Q HN 0.646 nan 8.270 nan 0.000 0.468 370 N N 0.000 118.730 118.700 0.050 0.000 1.763 370 N HA 0.000 4.741 4.740 0.002 0.000 0.220 370 N CA 0.000 53.087 53.050 0.062 0.000 0.885 370 N CB 0.000 38.515 38.487 0.047 0.000 1.341 370 N HN 0.000 nan 8.380 nan 0.000 0.667