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 1mud_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQASQFSAQV LDWYDKYGRK TLPWQIDKTP YKVWLSEVML QQTQVATVIP DATA SEQUENCE YFERFMARFP TVTDLANAPL DEVLHLWTGL GYYARARNLH KAAQQVATLH DATA SEQUENCE GGKFPETFEE VAALPGVGRS TAGAILSLSL GKHFPILNGN VKRVLARCYA DATA SEQUENCE VSGWPGKKEV ENKLWSLSEQ VTPAVGVERF NQAMMDLGAM ICTRSKPKCS DATA SEQUENCE LCPLQNGCIA AANNSWALYP GKKPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.391 176.300 0.152 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.647 32.600 0.077 0.000 1.302 2 Q N 1.503 121.376 119.800 0.122 0.000 2.443 2 Q HA 0.412 4.757 4.340 0.008 0.000 0.232 2 Q C 1.168 177.262 176.000 0.156 0.000 1.026 2 Q CA 0.758 56.630 55.803 0.116 0.000 0.924 2 Q CB 1.146 29.924 28.738 0.068 0.000 1.256 2 Q HN 0.953 nan 8.270 nan 0.000 0.519 3 A N 1.358 124.238 122.820 0.099 0.000 1.940 3 A HA -0.222 4.102 4.320 0.008 0.000 0.219 3 A C 2.089 179.719 177.584 0.077 0.000 1.176 3 A CA 2.241 54.316 52.037 0.063 0.000 0.631 3 A CB -0.646 18.328 19.000 -0.045 0.000 0.814 3 A HN 0.793 nan 8.150 nan 0.000 0.446 4 S N -0.868 114.862 115.700 0.050 0.000 2.402 4 S HA -0.220 4.255 4.470 0.008 0.000 0.229 4 S C 1.988 176.640 174.600 0.087 0.000 1.021 4 S CA 1.340 59.564 58.200 0.040 0.000 0.974 4 S CB -0.369 62.842 63.200 0.018 0.000 0.800 4 S HN 0.699 nan 8.310 nan 0.000 0.484 5 Q N -0.506 119.365 119.800 0.117 0.000 2.187 5 Q HA 0.035 4.380 4.340 0.008 0.000 0.199 5 Q C 1.767 177.870 176.000 0.171 0.000 0.957 5 Q CA 0.724 56.598 55.803 0.118 0.000 0.857 5 Q CB -0.203 28.591 28.738 0.093 0.000 0.929 5 Q HN 0.595 nan 8.270 nan 0.000 0.453 6 F N 0.575 120.571 119.950 0.076 0.000 2.046 6 F HA -0.247 4.283 4.527 0.005 0.000 0.297 6 F C 2.586 178.492 175.800 0.176 0.000 1.123 6 F CA 1.916 59.989 58.000 0.121 0.000 1.199 6 F CB -0.856 38.244 39.000 0.167 0.000 0.972 6 F HN 0.082 nan 8.300 nan 0.000 0.474 7 S N 0.133 116.117 115.700 0.474 0.000 2.359 7 S HA -0.246 4.229 4.470 0.008 0.000 0.223 7 S C 2.300 177.048 174.600 0.247 0.000 1.039 7 S CA 1.686 60.047 58.200 0.267 0.000 1.042 7 S CB -0.994 62.164 63.200 -0.070 0.000 0.915 7 S HN 0.533 nan 8.310 nan 0.000 0.439 8 A N 0.744 123.660 122.820 0.161 0.000 1.902 8 A HA -0.122 4.202 4.320 0.008 0.000 0.217 8 A C 2.215 179.889 177.584 0.151 0.000 1.181 8 A CA 1.695 53.812 52.037 0.134 0.000 0.623 8 A CB -0.869 18.186 19.000 0.092 0.000 0.818 8 A HN 0.743 nan 8.150 nan 0.000 0.443 9 Q N -0.635 119.238 119.800 0.122 0.000 2.119 9 Q HA -0.096 4.249 4.340 0.008 0.000 0.201 9 Q C 2.140 178.228 176.000 0.147 0.000 0.972 9 Q CA 1.515 57.374 55.803 0.094 0.000 0.847 9 Q CB -0.290 28.445 28.738 -0.004 0.000 0.903 9 Q HN 0.494 nan 8.270 nan 0.000 0.433 10 V N 1.021 121.032 119.914 0.163 0.000 2.358 10 V HA -0.239 3.885 4.120 0.008 0.000 0.246 10 V C 2.137 178.467 176.094 0.393 0.000 1.047 10 V CA 1.441 63.879 62.300 0.231 0.000 1.035 10 V CB -0.384 31.585 31.823 0.244 0.000 0.658 10 V HN 0.346 nan 8.190 nan 0.000 0.452 11 L N -0.351 121.095 121.223 0.372 0.000 2.093 11 L HA -0.157 4.188 4.340 0.008 0.000 0.208 11 L C 2.323 179.370 176.870 0.295 0.000 1.085 11 L CA 1.386 56.431 54.840 0.343 0.000 0.755 11 L CB -0.657 41.564 42.059 0.270 0.000 0.904 11 L HN 0.343 nan 8.230 nan 0.000 0.435 12 D N -0.903 119.643 120.400 0.243 0.000 2.144 12 D HA -0.223 4.422 4.640 0.008 0.000 0.200 12 D C 1.702 178.135 176.300 0.222 0.000 0.978 12 D CA 0.971 55.083 54.000 0.187 0.000 0.833 12 D CB -0.166 40.726 40.800 0.155 0.000 0.961 12 D HN 0.413 nan 8.370 nan 0.000 0.470 13 W N 0.691 122.081 121.300 0.149 0.000 2.379 13 W HA -0.258 4.406 4.660 0.006 0.000 0.307 13 W C 2.222 178.872 176.519 0.218 0.000 1.200 13 W CA 1.076 58.543 57.345 0.203 0.000 1.297 13 W CB -0.739 28.799 29.460 0.130 0.000 1.140 13 W HN -0.035 nan 8.180 nan 0.000 0.507 14 Y N 1.661 122.013 120.300 0.086 0.000 2.207 14 Y HA -0.275 4.278 4.550 0.006 0.000 0.287 14 Y C 2.206 177.973 175.900 -0.220 0.000 1.156 14 Y CA 2.531 60.548 58.100 -0.138 0.000 1.182 14 Y CB -1.009 37.531 38.460 0.133 0.000 0.979 14 Y HN 0.060 nan 8.280 nan 0.000 0.521 15 D N -0.551 119.772 120.400 -0.127 0.000 2.123 15 D HA -0.165 4.480 4.640 0.008 0.000 0.196 15 D C 1.756 177.839 176.300 -0.363 0.000 0.992 15 D CA 1.550 55.430 54.000 -0.200 0.000 0.833 15 D CB 0.127 40.892 40.800 -0.058 0.000 0.954 15 D HN 0.130 nan 8.370 nan 0.000 0.455 16 K N -1.127 119.010 120.400 -0.438 0.000 2.308 16 K HA 0.051 4.375 4.320 0.008 0.000 0.197 16 K C 0.823 176.830 176.600 -0.989 0.000 1.049 16 K CA 0.513 56.401 56.287 -0.665 0.000 0.991 16 K CB 0.186 32.260 32.500 -0.711 0.000 0.836 16 K HN 0.345 nan 8.250 nan 0.000 0.500 17 Y N -0.254 119.604 120.300 -0.737 0.000 2.499 17 Y HA 0.313 4.867 4.550 0.006 0.000 0.253 17 Y C 1.223 176.546 175.900 -0.962 0.000 1.105 17 Y CA -0.574 57.022 58.100 -0.841 0.000 1.240 17 Y CB 0.421 38.260 38.460 -1.034 0.000 1.289 17 Y HN -0.107 nan 8.280 nan 0.000 0.534 18 G N 0.949 109.173 108.800 -0.960 0.000 2.634 18 G HA2 0.339 4.304 3.960 0.008 0.000 0.255 18 G HA3 0.339 4.304 3.960 0.008 0.000 0.255 18 G C -0.323 174.314 174.900 -0.439 0.000 1.205 18 G CA -0.700 43.964 45.100 -0.727 0.000 0.884 18 G HN 0.150 nan 8.290 nan 0.000 0.549 19 R N 0.091 120.528 120.500 -0.105 0.000 2.216 19 R HA 0.266 4.610 4.340 0.008 0.000 0.332 19 R C 0.499 176.779 176.300 -0.032 0.000 1.056 19 R CA -0.074 55.992 56.100 -0.057 0.000 0.901 19 R CB 1.034 31.360 30.300 0.044 0.000 1.039 19 R HN 0.525 nan 8.270 nan 0.000 0.456 20 K N 0.222 120.547 120.400 -0.126 0.000 2.450 20 K HA 0.025 4.350 4.320 0.008 0.000 0.206 20 K C 0.874 177.414 176.600 -0.100 0.000 1.148 20 K CA 0.300 56.543 56.287 -0.073 0.000 1.014 20 K CB 1.260 33.672 32.500 -0.146 0.000 0.966 20 K HN 0.545 nan 8.250 nan 0.000 0.566 21 T N -1.161 113.304 114.554 -0.149 0.000 3.092 21 T HA 0.322 4.677 4.350 0.008 0.000 0.258 21 T C 0.521 175.067 174.700 -0.256 0.000 1.031 21 T CA -0.419 61.582 62.100 -0.166 0.000 0.925 21 T CB -0.132 68.654 68.868 -0.137 0.000 1.036 21 T HN -0.106 nan 8.240 nan 0.000 0.544 22 L N 2.580 123.563 121.223 -0.400 0.000 2.467 22 L HA 0.249 4.593 4.340 0.008 0.000 0.270 22 L C -0.747 175.658 176.870 -0.775 0.000 1.205 22 L CA -1.914 52.479 54.840 -0.744 0.000 0.828 22 L CB 0.626 41.973 42.059 -1.185 0.000 1.101 22 L HN -0.016 nan 8.230 nan 0.000 0.479 23 P HA -0.185 nan 4.420 nan 0.000 0.218 23 P C 1.035 178.235 177.300 -0.167 0.000 1.148 23 P CA 1.564 64.511 63.100 -0.255 0.000 0.822 23 P CB -0.113 31.618 31.700 0.053 0.000 0.784 24 W N 0.429 121.474 121.300 -0.425 0.000 2.825 24 W HA 0.159 4.823 4.660 0.007 0.000 0.243 24 W C 1.559 177.999 176.519 -0.131 0.000 1.293 24 W CA 0.073 57.173 57.345 -0.408 0.000 1.403 24 W CB -1.622 27.393 29.460 -0.742 0.000 1.134 24 W HN 0.008 nan 8.180 nan 0.000 0.666 25 Q N 0.536 120.255 119.800 -0.134 0.000 2.356 25 Q HA 0.108 4.453 4.340 0.008 0.000 0.205 25 Q C 0.334 176.337 176.000 0.005 0.000 0.901 25 Q CA 0.113 55.900 55.803 -0.026 0.000 0.938 25 Q CB 0.458 29.141 28.738 -0.092 0.000 1.081 25 Q HN 0.189 nan 8.270 nan 0.000 0.517 26 I N 1.915 122.484 120.570 -0.001 0.000 2.359 26 I HA 0.088 4.262 4.170 0.008 0.000 0.294 26 I C -0.113 176.052 176.117 0.080 0.000 0.987 26 I CA -0.394 60.922 61.300 0.027 0.000 1.225 26 I CB 1.050 39.055 38.000 0.009 0.000 1.366 26 I HN 0.117 nan 8.210 nan 0.000 0.466 27 D N 4.644 125.091 120.400 0.078 0.000 2.740 27 D HA -0.192 4.452 4.640 0.008 0.000 0.231 27 D C 0.255 176.630 176.300 0.124 0.000 1.194 27 D CA 0.855 54.912 54.000 0.095 0.000 0.673 27 D CB -0.397 40.461 40.800 0.095 0.000 0.995 27 D HN 0.572 nan 8.370 nan 0.000 0.411 28 K N 0.624 121.094 120.400 0.117 0.000 2.401 28 K HA 0.244 4.569 4.320 0.008 0.000 0.278 28 K C 0.991 177.667 176.600 0.126 0.000 1.018 28 K CA 0.323 56.689 56.287 0.131 0.000 0.981 28 K CB 0.740 33.310 32.500 0.116 0.000 0.933 28 K HN 0.309 nan 8.250 nan 0.000 0.477 29 T N -0.407 114.229 114.554 0.137 0.000 2.896 29 T HA 0.279 4.633 4.350 0.008 0.000 0.297 29 T C -2.352 172.392 174.700 0.072 0.000 1.108 29 T CA -2.141 60.034 62.100 0.126 0.000 1.004 29 T CB 1.890 70.865 68.868 0.178 0.000 1.159 29 T HN 0.131 nan 8.240 nan 0.000 0.499 30 P HA -0.164 nan 4.420 nan 0.000 0.216 30 P C 1.080 178.088 177.300 -0.487 0.000 1.157 30 P CA 1.085 64.065 63.100 -0.201 0.000 0.880 30 P CB -0.175 31.470 31.700 -0.093 0.000 0.791 31 Y N 1.242 121.295 120.300 -0.411 0.000 2.097 31 Y HA -0.229 4.326 4.550 0.008 0.000 0.282 31 Y C 1.939 177.919 175.900 0.133 0.000 1.152 31 Y CA 1.736 59.734 58.100 -0.170 0.000 1.136 31 Y CB -0.820 37.715 38.460 0.124 0.000 0.975 31 Y HN -0.151 nan 8.280 nan 0.000 0.498 32 K N -0.782 119.622 120.400 0.007 0.000 2.097 32 K HA -0.101 4.223 4.320 0.008 0.000 0.205 32 K C 2.035 178.708 176.600 0.121 0.000 1.050 32 K CA 1.485 57.834 56.287 0.104 0.000 0.938 32 K CB -0.314 32.382 32.500 0.328 0.000 0.718 32 K HN 0.205 nan 8.250 nan 0.000 0.442 33 V N 0.203 120.146 119.914 0.049 0.000 2.379 33 V HA -0.204 3.921 4.120 0.008 0.000 0.245 33 V C 1.913 177.987 176.094 -0.032 0.000 1.044 33 V CA 1.499 63.803 62.300 0.006 0.000 1.036 33 V CB -0.474 31.369 31.823 0.033 0.000 0.664 33 V HN 0.494 nan 8.190 nan 0.000 0.453 34 W N 0.839 121.993 121.300 -0.243 0.000 2.333 34 W HA -0.251 4.414 4.660 0.007 0.000 0.316 34 W C 2.138 178.581 176.519 -0.126 0.000 1.215 34 W CA 1.985 59.216 57.345 -0.190 0.000 1.278 34 W CB -0.735 28.549 29.460 -0.294 0.000 1.154 34 W HN 0.223 nan 8.180 nan 0.000 0.486 35 L N 1.760 122.740 121.223 -0.405 0.000 2.012 35 L HA -0.232 4.113 4.340 0.008 0.000 0.210 35 L C 2.845 179.494 176.870 -0.369 0.000 1.073 35 L CA 3.203 57.693 54.840 -0.584 0.000 0.748 35 L CB -1.516 40.313 42.059 -0.383 0.000 0.891 35 L HN 0.241 nan 8.230 nan 0.000 0.431 36 S N -1.711 113.823 115.700 -0.277 0.000 2.368 36 S HA -0.147 4.327 4.470 0.008 0.000 0.224 36 S C 1.823 176.052 174.600 -0.619 0.000 1.029 36 S CA 0.879 58.699 58.200 -0.633 0.000 0.988 36 S CB -0.672 61.828 63.200 -1.167 0.000 0.838 36 S HN 0.504 nan 8.310 nan 0.000 0.462 37 E N 1.261 121.207 120.200 -0.425 0.000 2.118 37 E HA -0.056 4.298 4.350 0.008 0.000 0.195 37 E C 2.335 178.783 176.600 -0.254 0.000 0.992 37 E CA 1.074 57.298 56.400 -0.294 0.000 0.804 37 E CB -0.722 28.892 29.700 -0.142 0.000 0.741 37 E HN 0.482 nan 8.360 nan 0.000 0.458 38 V N 1.133 120.872 119.914 -0.292 0.000 2.358 38 V HA -0.224 3.900 4.120 0.008 0.000 0.246 38 V C 2.434 178.444 176.094 -0.139 0.000 1.047 38 V CA 1.520 63.689 62.300 -0.218 0.000 1.035 38 V CB -0.419 31.191 31.823 -0.355 0.000 0.658 38 V HN 0.243 nan 8.190 nan 0.000 0.452 39 M N -0.836 118.628 119.600 -0.226 0.000 2.159 39 M HA -0.136 4.349 4.480 0.008 0.000 0.263 39 M C 2.038 178.148 176.300 -0.317 0.000 1.063 39 M CA 1.845 56.958 55.300 -0.312 0.000 1.110 39 M CB -0.326 32.002 32.600 -0.454 0.000 1.374 39 M HN 0.262 nan 8.290 nan 0.000 0.411 40 L N 0.163 121.176 121.223 -0.350 0.000 2.478 40 L HA -0.150 4.194 4.340 0.008 0.000 0.223 40 L C 2.623 179.372 176.870 -0.202 0.000 1.140 40 L CA 0.544 55.203 54.840 -0.302 0.000 0.842 40 L CB -0.502 41.323 42.059 -0.389 0.000 0.953 40 L HN 0.440 nan 8.230 nan 0.000 0.452 41 Q N -0.243 119.454 119.800 -0.172 0.000 2.297 41 Q HA -0.184 4.161 4.340 0.008 0.000 0.204 41 Q C 1.143 177.049 176.000 -0.156 0.000 0.962 41 Q CA 1.068 56.788 55.803 -0.138 0.000 0.879 41 Q CB -0.040 28.631 28.738 -0.110 0.000 0.947 41 Q HN 0.550 nan 8.270 nan 0.000 0.462 42 Q N 0.335 120.032 119.800 -0.172 0.000 2.112 42 Q HA 0.241 4.586 4.340 0.008 0.000 0.222 42 Q C -0.824 175.108 176.000 -0.114 0.000 0.798 42 Q CA -0.040 55.628 55.803 -0.225 0.000 1.060 42 Q CB 1.910 30.372 28.738 -0.461 0.000 1.184 42 Q HN 0.139 nan 8.270 nan 0.000 0.475 43 T N 0.877 115.359 114.554 -0.120 0.000 2.912 43 T HA 0.228 4.582 4.350 0.008 0.000 0.299 43 T C -0.740 173.902 174.700 -0.097 0.000 1.052 43 T CA -0.854 61.179 62.100 -0.111 0.000 0.996 43 T CB 1.859 70.605 68.868 -0.204 0.000 1.070 43 T HN 0.172 nan 8.240 nan 0.000 0.465 44 Q N 1.680 121.448 119.800 -0.054 0.000 2.394 44 Q HA 0.430 4.775 4.340 0.008 0.000 0.248 44 Q C 0.837 176.839 176.000 0.003 0.000 0.992 44 Q CA -0.689 55.101 55.803 -0.021 0.000 0.888 44 Q CB 0.547 29.284 28.738 -0.001 0.000 1.257 44 Q HN 0.320 nan 8.270 nan 0.000 0.462 45 V N 2.276 122.222 119.914 0.053 0.000 2.278 45 V HA -0.392 3.733 4.120 0.008 0.000 0.251 45 V C 2.345 178.531 176.094 0.152 0.000 1.062 45 V CA 2.650 65.045 62.300 0.157 0.000 1.038 45 V CB -1.370 30.571 31.823 0.197 0.000 0.646 45 V HN 0.995 nan 8.190 nan 0.000 0.447 46 A N -0.550 122.323 122.820 0.089 0.000 1.908 46 A HA -0.252 4.073 4.320 0.008 0.000 0.218 46 A C 2.380 180.016 177.584 0.087 0.000 1.181 46 A CA 2.662 54.744 52.037 0.074 0.000 0.627 46 A CB -0.943 18.084 19.000 0.046 0.000 0.818 46 A HN 0.543 nan 8.150 nan 0.000 0.445 47 T N -0.679 113.918 114.554 0.072 0.000 2.857 47 T HA -0.056 4.299 4.350 0.008 0.000 0.266 47 T C 1.849 176.641 174.700 0.154 0.000 1.048 47 T CA 1.312 63.468 62.100 0.092 0.000 1.139 47 T CB -0.321 68.558 68.868 0.018 0.000 0.874 47 T HN 0.143 nan 8.240 nan 0.000 0.455 48 V N 1.549 121.512 119.914 0.082 0.000 2.407 48 V HA -0.126 3.998 4.120 0.008 0.000 0.248 48 V C 2.380 178.642 176.094 0.279 0.000 1.055 48 V CA 1.280 63.625 62.300 0.075 0.000 1.049 48 V CB -0.642 31.132 31.823 -0.082 0.000 0.662 48 V HN 0.482 nan 8.190 nan 0.000 0.455 49 I N 0.146 120.911 120.570 0.325 0.000 2.118 49 I HA -0.221 3.953 4.170 0.008 0.000 0.241 49 I C -0.061 176.230 176.117 0.290 0.000 1.070 49 I CA 1.988 63.503 61.300 0.359 0.000 1.327 49 I CB -1.597 36.510 38.000 0.178 0.000 1.034 49 I HN 0.372 nan 8.210 nan 0.000 0.405 50 P HA -0.179 nan 4.420 nan 0.000 0.216 50 P C 1.352 178.661 177.300 0.016 0.000 1.150 50 P CA 1.607 64.730 63.100 0.039 0.000 0.837 50 P CB -0.101 31.553 31.700 -0.076 0.000 0.786 51 Y N -2.284 118.073 120.300 0.095 0.000 2.200 51 Y HA -0.136 4.418 4.550 0.008 0.000 0.290 51 Y C 2.337 178.354 175.900 0.195 0.000 1.137 51 Y CA 1.087 59.250 58.100 0.105 0.000 1.163 51 Y CB -1.182 37.213 38.460 -0.108 0.000 0.988 51 Y HN -0.124 nan 8.280 nan 0.000 0.518 52 F N 1.254 121.329 119.950 0.208 0.000 2.126 52 F HA -0.234 4.298 4.527 0.009 0.000 0.299 52 F C 2.179 178.118 175.800 0.233 0.000 1.096 52 F CA 1.682 59.792 58.000 0.184 0.000 1.255 52 F CB -0.180 38.984 39.000 0.273 0.000 0.997 52 F HN -0.027 nan 8.300 nan 0.000 0.479 53 E N 0.388 120.715 120.200 0.211 0.000 2.047 53 E HA -0.179 4.176 4.350 0.008 0.000 0.191 53 E C 2.431 179.043 176.600 0.020 0.000 0.987 53 E CA 1.174 57.622 56.400 0.080 0.000 0.799 53 E CB -0.473 29.300 29.700 0.122 0.000 0.752 53 E HN 0.480 nan 8.360 nan 0.000 0.449 54 R N -0.420 120.115 120.500 0.058 0.000 2.081 54 R HA -0.096 4.249 4.340 0.008 0.000 0.235 54 R C 2.396 178.708 176.300 0.020 0.000 1.131 54 R CA 1.094 57.202 56.100 0.013 0.000 0.960 54 R CB -0.344 29.954 30.300 -0.003 0.000 0.856 54 R HN 0.124 nan 8.270 nan 0.000 0.436 55 F N 0.326 120.276 119.950 -0.000 0.000 2.146 55 F HA -0.159 4.373 4.527 0.008 0.000 0.298 55 F C 2.469 178.302 175.800 0.056 0.000 1.096 55 F CA 1.186 59.261 58.000 0.124 0.000 1.275 55 F CB -0.172 38.942 39.000 0.189 0.000 1.008 55 F HN -0.073 nan 8.300 nan 0.000 0.480 56 M N -0.433 119.173 119.600 0.011 0.000 2.159 56 M HA -0.116 4.369 4.480 0.008 0.000 0.263 56 M C 2.477 178.791 176.300 0.023 0.000 1.063 56 M CA 1.537 56.820 55.300 -0.029 0.000 1.110 56 M CB -1.750 30.689 32.600 -0.270 0.000 1.374 56 M HN 0.170 nan 8.290 nan 0.000 0.411 57 A N -0.295 122.504 122.820 -0.035 0.000 1.930 57 A HA -0.167 4.158 4.320 0.008 0.000 0.217 57 A C 2.327 179.840 177.584 -0.119 0.000 1.175 57 A CA 1.813 53.818 52.037 -0.053 0.000 0.627 57 A CB -0.475 18.488 19.000 -0.062 0.000 0.815 57 A HN 0.388 nan 8.150 nan 0.000 0.443 58 R N -1.227 119.115 120.500 -0.263 0.000 2.093 58 R HA 0.070 4.414 4.340 0.008 0.000 0.224 58 R C -0.705 175.257 176.300 -0.564 0.000 1.101 58 R CA 0.918 56.687 56.100 -0.552 0.000 0.979 58 R CB -0.327 29.383 30.300 -0.984 0.000 0.877 58 R HN 0.339 nan 8.270 nan 0.000 0.441 59 F N 0.284 120.278 119.950 0.073 0.000 2.449 59 F HA 0.442 4.973 4.527 0.007 0.000 0.344 59 F C -1.904 174.037 175.800 0.235 0.000 1.180 59 F CA -2.933 55.164 58.000 0.163 0.000 1.209 59 F CB 1.730 40.893 39.000 0.271 0.000 1.440 59 F HN -0.049 nan 8.300 nan 0.000 0.526 60 P HA -0.119 nan 4.420 nan 0.000 0.216 60 P C 0.606 178.043 177.300 0.229 0.000 1.150 60 P CA 1.609 64.849 63.100 0.233 0.000 0.843 60 P CB 0.179 31.956 31.700 0.128 0.000 0.787 61 T N -6.136 108.455 114.554 0.062 0.000 2.916 61 T HA 0.316 4.671 4.350 0.008 0.000 0.292 61 T C 0.751 175.138 174.700 -0.522 0.000 1.064 61 T CA -0.776 61.157 62.100 -0.278 0.000 1.011 61 T CB 1.477 70.282 68.868 -0.105 0.000 1.152 61 T HN -0.234 nan 8.240 nan 0.000 0.510 62 V N 1.464 120.881 119.914 -0.828 0.000 2.594 62 V HA -0.081 4.043 4.120 0.008 0.000 0.253 62 V C 2.314 178.348 176.094 -0.101 0.000 1.069 62 V CA 2.707 64.764 62.300 -0.405 0.000 1.082 62 V CB -1.178 30.537 31.823 -0.181 0.000 0.680 62 V HN 1.124 nan 8.190 nan 0.000 0.469 63 T N -0.307 114.196 114.554 -0.085 0.000 2.904 63 T HA -0.126 4.229 4.350 0.008 0.000 0.267 63 T C 1.564 176.285 174.700 0.036 0.000 1.059 63 T CA 1.439 63.527 62.100 -0.021 0.000 1.137 63 T CB -0.329 68.529 68.868 -0.016 0.000 0.879 63 T HN 0.579 nan 8.240 nan 0.000 0.467 64 D N 1.163 121.609 120.400 0.076 0.000 2.117 64 D HA -0.059 4.586 4.640 0.008 0.000 0.197 64 D C 2.096 178.548 176.300 0.253 0.000 0.987 64 D CA 0.722 54.842 54.000 0.200 0.000 0.829 64 D CB -0.299 40.668 40.800 0.279 0.000 0.961 64 D HN 0.195 nan 8.370 nan 0.000 0.460 65 L N 1.353 122.642 121.223 0.110 0.000 2.017 65 L HA -0.091 4.253 4.340 0.008 0.000 0.208 65 L C 2.234 179.111 176.870 0.012 0.000 1.073 65 L CA 1.790 56.489 54.840 -0.234 0.000 0.745 65 L CB -0.938 41.104 42.059 -0.027 0.000 0.894 65 L HN -0.049 nan 8.230 nan 0.000 0.432 66 A N -0.508 122.338 122.820 0.043 0.000 1.908 66 A HA -0.222 4.102 4.320 0.008 0.000 0.218 66 A C 2.032 179.641 177.584 0.042 0.000 1.181 66 A CA 1.976 53.999 52.037 -0.024 0.000 0.627 66 A CB -0.754 18.213 19.000 -0.055 0.000 0.818 66 A HN 0.602 nan 8.150 nan 0.000 0.445 67 N N 0.106 118.857 118.700 0.085 0.000 2.457 67 N HA 0.148 4.893 4.740 0.008 0.000 0.180 67 N C 0.720 176.324 175.510 0.156 0.000 1.050 67 N CA 0.774 53.885 53.050 0.101 0.000 0.906 67 N CB -0.521 38.015 38.487 0.082 0.000 0.968 67 N HN 0.485 nan 8.380 nan 0.000 0.445 68 A N 1.773 124.722 122.820 0.214 0.000 2.483 68 A HA 0.308 4.632 4.320 0.008 0.000 0.238 68 A C -2.142 175.545 177.584 0.171 0.000 1.070 68 A CA -0.821 51.350 52.037 0.223 0.000 0.770 68 A CB -0.325 18.863 19.000 0.314 0.000 1.008 68 A HN 0.003 nan 8.150 nan 0.000 0.497 69 P HA 0.040 nan 4.420 nan 0.000 0.265 69 P C 0.944 178.200 177.300 -0.074 0.000 1.193 69 P CA -0.355 62.779 63.100 0.056 0.000 0.765 69 P CB 0.439 32.167 31.700 0.047 0.000 0.823 70 L N 3.597 124.753 121.223 -0.112 0.000 2.043 70 L HA -0.219 4.126 4.340 0.008 0.000 0.212 70 L C 1.368 178.178 176.870 -0.101 0.000 1.075 70 L CA 2.131 56.807 54.840 -0.274 0.000 0.752 70 L CB -1.101 40.937 42.059 -0.035 0.000 0.891 70 L HN 0.259 nan 8.230 nan 0.000 0.432 71 D N -0.479 119.914 120.400 -0.012 0.000 2.221 71 D HA -0.219 4.426 4.640 0.008 0.000 0.204 71 D C 2.090 178.442 176.300 0.085 0.000 0.982 71 D CA 1.284 55.307 54.000 0.037 0.000 0.857 71 D CB 0.044 40.861 40.800 0.028 0.000 0.934 71 D HN 0.612 nan 8.370 nan 0.000 0.475 72 E N 0.093 120.334 120.200 0.068 0.000 2.107 72 E HA -0.104 4.251 4.350 0.008 0.000 0.191 72 E C 2.019 178.738 176.600 0.198 0.000 0.982 72 E CA 0.451 56.927 56.400 0.128 0.000 0.809 72 E CB 0.298 30.069 29.700 0.118 0.000 0.756 72 E HN 0.010 nan 8.360 nan 0.000 0.459 73 V N 1.371 121.357 119.914 0.121 0.000 2.343 73 V HA -0.269 3.856 4.120 0.008 0.000 0.247 73 V C 2.396 178.689 176.094 0.330 0.000 1.051 73 V CA 1.435 63.840 62.300 0.175 0.000 1.036 73 V CB -0.441 31.329 31.823 -0.089 0.000 0.654 73 V HN 0.333 nan 8.190 nan 0.000 0.451 74 L N -0.708 120.664 121.223 0.248 0.000 2.093 74 L HA -0.170 4.174 4.340 0.008 0.000 0.208 74 L C 2.630 179.763 176.870 0.438 0.000 1.085 74 L CA 1.732 56.784 54.840 0.354 0.000 0.755 74 L CB -0.879 41.300 42.059 0.199 0.000 0.904 74 L HN 0.471 nan 8.230 nan 0.000 0.435 75 H N 0.212 119.433 119.070 0.251 0.000 2.353 75 H HA -0.181 4.380 4.556 0.008 0.000 0.300 75 H C 2.172 177.669 175.328 0.283 0.000 1.090 75 H CA 1.618 57.799 56.048 0.222 0.000 1.327 75 H CB 0.294 30.131 29.762 0.126 0.000 1.383 75 H HN 0.186 nan 8.280 nan 0.000 0.508 76 L N 0.187 121.590 121.223 0.301 0.000 2.291 76 L HA -0.113 4.232 4.340 0.008 0.000 0.214 76 L C 2.376 179.636 176.870 0.650 0.000 1.120 76 L CA 0.893 55.905 54.840 0.286 0.000 0.799 76 L CB -0.653 41.420 42.059 0.024 0.000 0.925 76 L HN 0.424 nan 8.230 nan 0.000 0.446 77 W N 0.142 121.735 121.300 0.487 0.000 2.519 77 W HA -0.030 4.635 4.660 0.007 0.000 0.266 77 W C 0.262 176.868 176.519 0.145 0.000 1.253 77 W CA 0.508 58.041 57.345 0.313 0.000 1.274 77 W CB -0.118 29.449 29.460 0.178 0.000 1.114 77 W HN -0.019 nan 8.180 nan 0.000 0.596 78 T N 1.249 116.059 114.554 0.427 0.000 2.709 78 T HA 0.181 4.535 4.350 0.008 0.000 0.269 78 T C 1.055 175.873 174.700 0.196 0.000 1.008 78 T CA 1.583 63.881 62.100 0.330 0.000 1.194 78 T CB -0.071 68.906 68.868 0.181 0.000 0.986 78 T HN 0.438 nan 8.240 nan 0.000 0.508 79 G N 2.606 111.444 108.800 0.063 0.000 2.278 79 G HA2 -0.206 3.759 3.960 0.008 0.000 0.210 79 G HA3 -0.206 3.759 3.960 0.008 0.000 0.210 79 G C 0.810 175.508 174.900 -0.338 0.000 1.000 79 G CA 0.017 45.110 45.100 -0.012 0.000 0.635 79 G HN 0.636 nan 8.290 nan 0.000 0.495 80 L N 1.362 122.138 121.223 -0.746 0.000 2.375 80 L HA 0.446 4.790 4.340 0.008 0.000 0.215 80 L C 1.856 178.411 176.870 -0.526 0.000 1.108 80 L CA 0.944 55.219 54.840 -0.942 0.000 0.830 80 L CB -0.393 40.604 42.059 -1.770 0.000 0.959 80 L HN 1.105 nan 8.230 nan 0.000 0.457 81 G N -1.009 107.494 108.800 -0.495 0.000 2.877 81 G HA2 -0.344 3.621 3.960 0.008 0.000 0.279 81 G HA3 -0.344 3.621 3.960 0.008 0.000 0.279 81 G C -0.384 174.410 174.900 -0.175 0.000 1.431 81 G CA -0.249 44.624 45.100 -0.377 0.000 0.883 81 G HN 0.233 nan 8.290 nan 0.000 0.547 82 Y N -2.513 117.801 120.300 0.023 0.000 2.988 82 Y HA -0.211 4.344 4.550 0.008 0.000 0.193 82 Y C 1.452 177.400 175.900 0.081 0.000 1.388 82 Y CA 1.205 59.355 58.100 0.082 0.000 0.904 82 Y CB -2.233 36.256 38.460 0.048 0.000 1.297 82 Y HN 0.652 nan 8.280 nan 0.000 0.432 83 Y N -1.067 119.324 120.300 0.152 0.000 2.574 83 Y HA -0.109 4.445 4.550 0.008 0.000 0.294 83 Y C 2.203 178.027 175.900 -0.127 0.000 1.142 83 Y CA 0.870 58.959 58.100 -0.018 0.000 1.314 83 Y CB -0.196 38.271 38.460 0.011 0.000 0.991 83 Y HN 0.599 nan 8.280 nan 0.000 0.555 84 A N 0.467 123.349 122.820 0.103 0.000 1.972 84 A HA -0.218 4.107 4.320 0.008 0.000 0.219 84 A C 2.286 179.832 177.584 -0.062 0.000 1.169 84 A CA 1.465 53.521 52.037 0.032 0.000 0.635 84 A CB -0.430 18.612 19.000 0.070 0.000 0.810 84 A HN 0.419 nan 8.150 nan 0.000 0.446 85 R N -0.550 119.888 120.500 -0.104 0.000 2.081 85 R HA -0.096 4.248 4.340 0.008 0.000 0.235 85 R C 2.501 178.472 176.300 -0.549 0.000 1.131 85 R CA 1.258 57.229 56.100 -0.215 0.000 0.960 85 R CB -0.474 29.779 30.300 -0.078 0.000 0.856 85 R HN 0.516 nan 8.270 nan 0.000 0.436 86 A N 1.307 123.537 122.820 -0.983 0.000 1.873 86 A HA -0.155 4.170 4.320 0.008 0.000 0.215 86 A C 2.119 179.470 177.584 -0.388 0.000 1.186 86 A CA 1.150 52.512 52.037 -1.125 0.000 0.616 86 A CB -0.346 17.899 19.000 -1.260 0.000 0.823 86 A HN 0.210 nan 8.150 nan 0.000 0.442 87 R N -0.366 120.014 120.500 -0.200 0.000 2.081 87 R HA -0.118 4.226 4.340 0.008 0.000 0.235 87 R C 1.946 178.250 176.300 0.005 0.000 1.131 87 R CA 1.724 57.802 56.100 -0.038 0.000 0.960 87 R CB -0.456 29.840 30.300 -0.007 0.000 0.856 87 R HN 0.690 nan 8.270 nan 0.000 0.436 88 N N 0.447 119.131 118.700 -0.027 0.000 2.270 88 N HA -0.128 4.616 4.740 0.008 0.000 0.181 88 N C 1.720 177.292 175.510 0.102 0.000 1.016 88 N CA 0.337 53.405 53.050 0.030 0.000 0.870 88 N CB -0.003 38.499 38.487 0.024 0.000 0.979 88 N HN 0.041 nan 8.380 nan 0.000 0.431 89 L N 0.764 122.009 121.223 0.036 0.000 2.012 89 L HA -0.229 4.116 4.340 0.008 0.000 0.210 89 L C 2.223 179.295 176.870 0.337 0.000 1.073 89 L CA 1.754 56.687 54.840 0.155 0.000 0.748 89 L CB -0.525 41.423 42.059 -0.185 0.000 0.891 89 L HN 0.335 nan 8.230 nan 0.000 0.431 90 H N -0.586 118.529 119.070 0.075 0.000 2.357 90 H HA -0.150 4.411 4.556 0.008 0.000 0.301 90 H C 2.119 177.490 175.328 0.073 0.000 1.082 90 H CA 1.653 57.744 56.048 0.072 0.000 1.342 90 H CB 0.323 30.092 29.762 0.013 0.000 1.389 90 H HN 0.350 nan 8.280 nan 0.000 0.511 91 K N 0.215 120.636 120.400 0.034 0.000 2.057 91 K HA -0.089 4.236 4.320 0.008 0.000 0.207 91 K C 2.380 178.955 176.600 -0.041 0.000 1.049 91 K CA 0.991 57.250 56.287 -0.046 0.000 0.931 91 K CB -0.034 32.464 32.500 -0.002 0.000 0.714 91 K HN 0.224 nan 8.250 nan 0.000 0.440 92 A N 1.431 124.284 122.820 0.054 0.000 1.933 92 A HA -0.113 4.211 4.320 0.008 0.000 0.218 92 A C 2.355 179.874 177.584 -0.109 0.000 1.175 92 A CA 1.807 53.843 52.037 -0.001 0.000 0.628 92 A CB -0.670 18.435 19.000 0.175 0.000 0.814 92 A HN 0.337 nan 8.150 nan 0.000 0.444 93 A N -0.661 122.187 122.820 0.048 0.000 1.902 93 A HA -0.213 4.111 4.320 0.008 0.000 0.217 93 A C 2.110 179.633 177.584 -0.102 0.000 1.181 93 A CA 1.651 53.697 52.037 0.015 0.000 0.623 93 A CB -0.541 18.583 19.000 0.207 0.000 0.818 93 A HN 0.657 nan 8.150 nan 0.000 0.443 94 Q N -1.128 118.577 119.800 -0.158 0.000 2.167 94 Q HA -0.204 4.141 4.340 0.008 0.000 0.202 94 Q C 2.273 178.179 176.000 -0.156 0.000 0.970 94 Q CA 1.444 57.142 55.803 -0.176 0.000 0.855 94 Q CB -0.128 28.471 28.738 -0.232 0.000 0.911 94 Q HN 0.863 nan 8.270 nan 0.000 0.438 95 Q N 0.353 120.056 119.800 -0.161 0.000 2.079 95 Q HA -0.134 4.210 4.340 0.008 0.000 0.200 95 Q C 2.019 177.893 176.000 -0.211 0.000 0.974 95 Q CA 1.134 56.829 55.803 -0.180 0.000 0.840 95 Q CB 0.208 28.848 28.738 -0.163 0.000 0.898 95 Q HN 0.207 nan 8.270 nan 0.000 0.430 96 V N 0.979 120.769 119.914 -0.205 0.000 2.343 96 V HA -0.262 3.863 4.120 0.008 0.000 0.247 96 V C 2.342 178.360 176.094 -0.126 0.000 1.051 96 V CA 1.761 63.964 62.300 -0.162 0.000 1.036 96 V CB -0.993 30.628 31.823 -0.337 0.000 0.654 96 V HN 0.517 nan 8.190 nan 0.000 0.451 97 A N -0.242 122.502 122.820 -0.126 0.000 1.898 97 A HA -0.187 4.138 4.320 0.008 0.000 0.216 97 A C 2.391 179.911 177.584 -0.108 0.000 1.181 97 A CA 2.459 54.439 52.037 -0.095 0.000 0.620 97 A CB -0.766 18.185 19.000 -0.082 0.000 0.819 97 A HN 0.519 nan 8.150 nan 0.000 0.442 98 T N -0.065 114.405 114.554 -0.140 0.000 2.852 98 T HA 0.100 4.455 4.350 0.008 0.000 0.256 98 T C 1.765 176.346 174.700 -0.198 0.000 1.038 98 T CA 1.229 63.242 62.100 -0.145 0.000 1.141 98 T CB -0.218 68.567 68.868 -0.138 0.000 0.869 98 T HN 0.313 nan 8.240 nan 0.000 0.439 99 L N -0.162 120.865 121.223 -0.326 0.000 2.307 99 L HA 0.127 4.472 4.340 0.008 0.000 0.211 99 L C 1.632 178.174 176.870 -0.547 0.000 1.099 99 L CA 0.890 55.430 54.840 -0.500 0.000 0.816 99 L CB -0.157 41.439 42.059 -0.772 0.000 0.952 99 L HN 0.329 nan 8.230 nan 0.000 0.455 100 H N -0.353 118.640 119.070 -0.129 0.000 2.512 100 H HA 0.267 4.828 4.556 0.008 0.000 0.276 100 H C 1.099 176.372 175.328 -0.091 0.000 1.126 100 H CA 0.349 56.325 56.048 -0.120 0.000 1.060 100 H CB 0.534 30.189 29.762 -0.178 0.000 1.646 100 H HN 0.271 nan 8.280 nan 0.000 0.571 101 G N 1.246 110.032 108.800 -0.024 0.000 2.341 101 G HA2 -0.271 3.694 3.960 0.008 0.000 0.292 101 G HA3 -0.271 3.694 3.960 0.008 0.000 0.292 101 G C 1.354 176.246 174.900 -0.013 0.000 1.021 101 G CA 0.803 45.891 45.100 -0.021 0.000 0.905 101 G HN 0.888 nan 8.290 nan 0.000 0.508 102 G N -1.216 107.569 108.800 -0.024 0.000 2.179 102 G HA2 -0.288 3.676 3.960 0.008 0.000 0.260 102 G HA3 -0.288 3.676 3.960 0.008 0.000 0.260 102 G C 0.344 175.240 174.900 -0.006 0.000 0.977 102 G CA 1.415 46.499 45.100 -0.026 0.000 0.641 102 G HN 1.448 nan 8.290 nan 0.000 0.533 103 K N 0.037 120.446 120.400 0.014 0.000 2.265 103 K HA 0.602 4.926 4.320 0.008 0.000 0.267 103 K C -0.241 176.373 176.600 0.023 0.000 0.994 103 K CA -1.188 55.124 56.287 0.042 0.000 0.860 103 K CB 0.418 32.941 32.500 0.040 0.000 1.099 103 K HN -0.014 nan 8.250 nan 0.000 0.448 104 F N 7.089 127.003 119.950 -0.061 0.000 2.602 104 F HA 0.058 4.590 4.527 0.008 0.000 0.385 104 F C -1.593 174.106 175.800 -0.167 0.000 1.063 104 F CA -1.203 56.727 58.000 -0.116 0.000 1.233 104 F CB 0.437 39.410 39.000 -0.045 0.000 1.067 104 F HN 0.507 nan 8.300 nan 0.000 0.564 105 P HA -0.075 nan 4.420 nan 0.000 0.264 105 P C -0.742 176.500 177.300 -0.096 0.000 1.183 105 P CA 0.342 63.165 63.100 -0.461 0.000 0.763 105 P CB 0.581 31.748 31.700 -0.888 0.000 0.807 106 E N 0.370 120.536 120.200 -0.057 0.000 2.548 106 E HA 0.085 4.439 4.350 0.008 0.000 0.206 106 E C 0.120 176.753 176.600 0.055 0.000 1.005 106 E CA -0.005 56.422 56.400 0.045 0.000 0.951 106 E CB 0.505 30.241 29.700 0.061 0.000 1.035 106 E HN 0.553 nan 8.360 nan 0.000 0.470 107 T N -2.761 111.791 114.554 -0.003 0.000 2.885 107 T HA 0.258 4.613 4.350 0.008 0.000 0.285 107 T C 0.544 175.243 174.700 -0.001 0.000 1.019 107 T CA -0.800 61.332 62.100 0.053 0.000 1.010 107 T CB 1.436 70.323 68.868 0.032 0.000 1.022 107 T HN -0.072 nan 8.240 nan 0.000 0.466 108 F N 1.920 121.817 119.950 -0.088 0.000 2.065 108 F HA -0.125 4.407 4.527 0.008 0.000 0.298 108 F C 2.151 177.841 175.800 -0.182 0.000 1.112 108 F CA 1.980 59.827 58.000 -0.256 0.000 1.212 108 F CB -0.194 38.563 39.000 -0.404 0.000 0.975 108 F HN 0.706 nan 8.300 nan 0.000 0.476 109 E N 0.030 120.267 120.200 0.062 0.000 2.077 109 E HA -0.201 4.153 4.350 0.008 0.000 0.193 109 E C 1.963 178.497 176.600 -0.109 0.000 0.989 109 E CA 1.636 58.038 56.400 0.004 0.000 0.800 109 E CB -0.320 29.414 29.700 0.056 0.000 0.746 109 E HN 0.405 nan 8.360 nan 0.000 0.452 110 E N -0.308 119.816 120.200 -0.127 0.000 2.216 110 E HA -0.048 4.307 4.350 0.008 0.000 0.192 110 E C 1.936 178.380 176.600 -0.260 0.000 0.988 110 E CA 0.369 56.673 56.400 -0.159 0.000 0.834 110 E CB 0.009 29.580 29.700 -0.215 0.000 0.772 110 E HN 0.055 nan 8.360 nan 0.000 0.479 111 V N 0.544 120.268 119.914 -0.317 0.000 2.323 111 V HA -0.146 3.979 4.120 0.008 0.000 0.244 111 V C 2.091 177.993 176.094 -0.319 0.000 1.041 111 V CA 1.686 63.792 62.300 -0.324 0.000 1.025 111 V CB -0.585 31.080 31.823 -0.263 0.000 0.656 111 V HN 0.320 nan 8.190 nan 0.000 0.451 112 A N -0.206 122.348 122.820 -0.442 0.000 2.119 112 A HA 0.108 4.432 4.320 0.008 0.000 0.217 112 A C 2.217 179.690 177.584 -0.187 0.000 1.153 112 A CA 1.400 53.220 52.037 -0.361 0.000 0.692 112 A CB -0.445 18.263 19.000 -0.486 0.000 0.799 112 A HN 0.539 nan 8.150 nan 0.000 0.458 113 A N -0.520 122.203 122.820 -0.162 0.000 2.167 113 A HA 0.337 4.662 4.320 0.008 0.000 0.214 113 A C 0.907 178.435 177.584 -0.093 0.000 1.151 113 A CA -0.053 51.924 52.037 -0.100 0.000 0.735 113 A CB -0.379 18.575 19.000 -0.077 0.000 0.802 113 A HN 0.443 nan 8.150 nan 0.000 0.467 114 L N 0.967 122.117 121.223 -0.121 0.000 2.453 114 L HA 0.186 4.530 4.340 0.008 0.000 0.272 114 L C -2.254 174.602 176.870 -0.023 0.000 1.182 114 L CA -1.860 52.919 54.840 -0.102 0.000 0.858 114 L CB 0.186 42.141 42.059 -0.173 0.000 1.120 114 L HN 0.027 nan 8.230 nan 0.000 0.474 115 P HA -0.023 nan 4.420 nan 0.000 0.260 115 P C 0.771 178.123 177.300 0.087 0.000 1.172 115 P CA 0.878 63.998 63.100 0.033 0.000 0.760 115 P CB 0.552 32.270 31.700 0.029 0.000 0.773 116 G N 1.482 110.321 108.800 0.065 0.000 2.179 116 G HA2 -0.205 3.759 3.960 0.008 0.000 0.260 116 G HA3 -0.205 3.759 3.960 0.008 0.000 0.260 116 G C -0.036 174.923 174.900 0.099 0.000 0.977 116 G CA -0.127 45.018 45.100 0.076 0.000 0.641 116 G HN 0.539 nan 8.290 nan 0.000 0.533 117 V N 1.187 121.157 119.914 0.094 0.000 2.357 117 V HA 0.743 4.867 4.120 0.008 0.000 0.284 117 V C 1.042 177.144 176.094 0.013 0.000 1.018 117 V CA -0.033 62.317 62.300 0.085 0.000 0.841 117 V CB 1.160 33.040 31.823 0.095 0.000 0.991 117 V HN 0.659 nan 8.190 nan 0.000 0.437 118 G N 3.161 111.978 108.800 0.027 0.000 2.537 118 G HA2 0.365 4.329 3.960 0.008 0.000 0.297 118 G HA3 0.365 4.329 3.960 0.008 0.000 0.297 118 G C 0.689 175.601 174.900 0.020 0.000 1.310 118 G CA -0.494 44.623 45.100 0.029 0.000 1.027 118 G HN 0.657 nan 8.290 nan 0.000 0.505 119 R N -0.950 119.596 120.500 0.077 0.000 2.091 119 R HA -0.108 4.236 4.340 0.008 0.000 0.238 119 R C 2.567 179.033 176.300 0.278 0.000 1.136 119 R CA 2.097 58.278 56.100 0.134 0.000 0.959 119 R CB -0.490 29.814 30.300 0.008 0.000 0.856 119 R HN 0.471 nan 8.270 nan 0.000 0.437 120 S N -0.830 115.112 115.700 0.403 0.000 2.355 120 S HA -0.090 4.384 4.470 0.008 0.000 0.222 120 S C 1.725 176.460 174.600 0.225 0.000 1.031 120 S CA 1.747 60.212 58.200 0.441 0.000 0.993 120 S CB -0.217 63.174 63.200 0.319 0.000 0.859 120 S HN 0.503 nan 8.310 nan 0.000 0.453 121 T N 2.019 116.653 114.554 0.132 0.000 2.788 121 T HA 0.017 4.371 4.350 0.008 0.000 0.268 121 T C 2.007 176.742 174.700 0.059 0.000 1.044 121 T CA 1.247 63.398 62.100 0.086 0.000 1.139 121 T CB -0.583 68.331 68.868 0.077 0.000 0.867 121 T HN 0.498 nan 8.240 nan 0.000 0.454 122 A N 1.347 124.140 122.820 -0.046 0.000 1.902 122 A HA 0.138 4.463 4.320 0.008 0.000 0.217 122 A C 2.627 180.123 177.584 -0.146 0.000 1.181 122 A CA 1.782 53.670 52.037 -0.250 0.000 0.623 122 A CB -1.304 17.231 19.000 -0.776 0.000 0.818 122 A HN 0.505 nan 8.150 nan 0.000 0.443 123 G N -0.526 108.328 108.800 0.089 0.000 2.418 123 G HA2 0.021 3.986 3.960 0.008 0.000 0.217 123 G HA3 0.021 3.986 3.960 0.008 0.000 0.217 123 G C 1.740 176.811 174.900 0.284 0.000 1.158 123 G CA 1.423 46.702 45.100 0.299 0.000 0.771 123 G HN 0.772 nan 8.290 nan 0.000 0.545 124 A N 0.814 123.756 122.820 0.203 0.000 1.877 124 A HA 0.030 4.354 4.320 0.008 0.000 0.216 124 A C 2.404 180.070 177.584 0.136 0.000 1.186 124 A CA 1.334 53.466 52.037 0.158 0.000 0.620 124 A CB -0.388 18.672 19.000 0.101 0.000 0.822 124 A HN 0.369 nan 8.150 nan 0.000 0.443 125 I N -0.332 120.304 120.570 0.110 0.000 2.127 125 I HA -0.288 3.886 4.170 0.008 0.000 0.241 125 I C 2.423 178.612 176.117 0.119 0.000 1.075 125 I CA 1.436 62.791 61.300 0.092 0.000 1.334 125 I CB -0.348 37.706 38.000 0.092 0.000 1.040 125 I HN 0.294 nan 8.210 nan 0.000 0.405 126 L N 0.108 121.429 121.223 0.163 0.000 2.109 126 L HA -0.151 4.194 4.340 0.008 0.000 0.207 126 L C 2.807 179.846 176.870 0.281 0.000 1.086 126 L CA 1.513 56.497 54.840 0.241 0.000 0.760 126 L CB -0.678 41.580 42.059 0.332 0.000 0.910 126 L HN 0.368 nan 8.230 nan 0.000 0.437 127 S N 0.183 116.077 115.700 0.324 0.000 2.357 127 S HA -0.099 4.375 4.470 0.008 0.000 0.221 127 S C 1.954 176.663 174.600 0.182 0.000 1.031 127 S CA 0.719 59.079 58.200 0.266 0.000 0.982 127 S CB -0.660 62.720 63.200 0.301 0.000 0.853 127 S HN 0.330 nan 8.310 nan 0.000 0.458 128 L N 2.056 123.375 121.223 0.160 0.000 2.109 128 L HA -0.013 4.332 4.340 0.008 0.000 0.207 128 L C 3.081 180.021 176.870 0.117 0.000 1.086 128 L CA 1.424 56.339 54.840 0.126 0.000 0.760 128 L CB -0.723 41.404 42.059 0.113 0.000 0.910 128 L HN 0.602 nan 8.230 nan 0.000 0.437 129 S N -0.861 114.907 115.700 0.113 0.000 2.470 129 S HA 0.075 4.550 4.470 0.008 0.000 0.222 129 S C 1.597 176.257 174.600 0.100 0.000 1.024 129 S CA 0.178 58.438 58.200 0.101 0.000 0.931 129 S CB 0.014 63.263 63.200 0.082 0.000 0.791 129 S HN 0.370 nan 8.310 nan 0.000 0.513 130 L N 0.421 121.709 121.223 0.108 0.000 2.858 130 L HA 0.456 4.801 4.340 0.008 0.000 0.251 130 L C 1.450 178.368 176.870 0.080 0.000 1.149 130 L CA 0.217 55.112 54.840 0.093 0.000 0.955 130 L CB 0.287 42.404 42.059 0.096 0.000 1.289 130 L HN 0.507 nan 8.230 nan 0.000 0.542 131 G N 1.263 110.123 108.800 0.100 0.000 2.176 131 G HA2 -0.277 3.687 3.960 0.008 0.000 0.252 131 G HA3 -0.277 3.687 3.960 0.008 0.000 0.252 131 G C 0.239 175.165 174.900 0.042 0.000 1.024 131 G CA 0.131 45.290 45.100 0.098 0.000 0.755 131 G HN 0.312 nan 8.290 nan 0.000 0.507 132 K N -0.268 120.150 120.400 0.031 0.000 2.258 132 K HA 0.257 4.582 4.320 0.008 0.000 0.264 132 K C 0.226 176.703 176.600 -0.205 0.000 1.007 132 K CA -0.445 55.740 56.287 -0.170 0.000 0.941 132 K CB 0.348 32.890 32.500 0.070 0.000 0.966 132 K HN 0.569 nan 8.250 nan 0.000 0.480 133 H N 2.437 121.237 119.070 -0.451 0.000 3.045 133 H HA 0.123 4.684 4.556 0.009 0.000 0.254 133 H C -1.042 173.902 175.328 -0.641 0.000 1.747 133 H CA -0.474 55.324 56.048 -0.416 0.000 1.444 133 H CB -0.399 29.163 29.762 -0.332 0.000 1.778 133 H HN 0.181 nan 8.280 nan 0.000 0.544 134 F N 2.760 122.814 119.950 0.175 0.000 2.556 134 F HA 0.313 4.845 4.527 0.008 0.000 0.314 134 F C -2.249 173.671 175.800 0.201 0.000 1.106 134 F CA -3.110 54.981 58.000 0.152 0.000 0.911 134 F CB 1.877 41.001 39.000 0.206 0.000 1.190 134 F HN 0.237 nan 8.300 nan 0.000 0.448 135 P HA 0.481 nan 4.420 nan 0.000 0.276 135 P C -0.831 176.758 177.300 0.481 0.000 1.244 135 P CA -0.237 63.102 63.100 0.398 0.000 0.801 135 P CB 1.862 33.781 31.700 0.364 0.000 1.006 136 I N -1.738 119.016 120.570 0.307 0.000 2.957 136 I HA 0.707 4.882 4.170 0.008 0.000 0.310 136 I C -0.874 175.157 176.117 -0.144 0.000 1.063 136 I CA -1.455 59.964 61.300 0.197 0.000 1.033 136 I CB 2.197 40.280 38.000 0.137 0.000 1.230 136 I HN 0.127 nan 8.210 nan 0.000 0.447 137 L N 4.210 125.240 121.223 -0.321 0.000 2.392 137 L HA 0.355 4.700 4.340 0.008 0.000 0.262 137 L C -0.668 176.026 176.870 -0.294 0.000 1.498 137 L CA 0.031 54.541 54.840 -0.550 0.000 0.820 137 L CB 0.289 41.502 42.059 -1.410 0.000 0.990 137 L HN 0.924 nan 8.230 nan 0.000 0.520 138 N N -0.478 118.133 118.700 -0.148 0.000 2.476 138 N HA 0.423 5.168 4.740 0.008 0.000 0.287 138 N C 1.053 176.506 175.510 -0.095 0.000 1.262 138 N CA -0.378 52.618 53.050 -0.090 0.000 0.980 138 N CB 0.716 39.170 38.487 -0.054 0.000 1.163 138 N HN 0.196 nan 8.380 nan 0.000 0.592 139 G N -0.144 108.617 108.800 -0.064 0.000 2.440 139 G HA2 -0.316 3.649 3.960 0.008 0.000 0.218 139 G HA3 -0.316 3.649 3.960 0.008 0.000 0.218 139 G C 1.124 176.000 174.900 -0.040 0.000 1.154 139 G CA 0.852 45.924 45.100 -0.046 0.000 0.767 139 G HN 0.747 nan 8.290 nan 0.000 0.552 140 N N -0.224 118.449 118.700 -0.044 0.000 2.142 140 N HA -0.082 4.663 4.740 0.008 0.000 0.186 140 N C 2.183 177.664 175.510 -0.047 0.000 1.023 140 N CA 0.961 53.986 53.050 -0.041 0.000 0.852 140 N CB -0.053 38.408 38.487 -0.043 0.000 0.998 140 N HN 0.192 nan 8.380 nan 0.000 0.424 141 V N 1.533 121.409 119.914 -0.064 0.000 2.453 141 V HA -0.179 3.945 4.120 0.008 0.000 0.247 141 V C 2.018 178.074 176.094 -0.063 0.000 1.048 141 V CA 1.488 63.748 62.300 -0.067 0.000 1.049 141 V CB -0.379 31.387 31.823 -0.094 0.000 0.672 141 V HN 0.240 nan 8.190 nan 0.000 0.457 142 K N -0.119 120.227 120.400 -0.091 0.000 2.063 142 K HA -0.233 4.092 4.320 0.008 0.000 0.208 142 K C 2.431 179.026 176.600 -0.007 0.000 1.048 142 K CA 1.746 57.985 56.287 -0.081 0.000 0.928 142 K CB -0.259 32.188 32.500 -0.088 0.000 0.713 142 K HN 0.290 nan 8.250 nan 0.000 0.442 143 R N 0.820 121.326 120.500 0.010 0.000 2.066 143 R HA -0.119 4.225 4.340 0.008 0.000 0.232 143 R C 2.158 178.491 176.300 0.055 0.000 1.131 143 R CA 1.294 57.425 56.100 0.051 0.000 0.955 143 R CB -0.215 30.107 30.300 0.038 0.000 0.851 143 R HN 0.002 nan 8.270 nan 0.000 0.432 144 V N 1.608 121.538 119.914 0.026 0.000 2.255 144 V HA -0.284 3.841 4.120 0.008 0.000 0.247 144 V C 2.424 178.582 176.094 0.106 0.000 1.051 144 V CA 1.855 64.177 62.300 0.037 0.000 1.018 144 V CB -0.428 31.406 31.823 0.017 0.000 0.641 144 V HN 0.341 nan 8.190 nan 0.000 0.445 145 L N -0.081 121.220 121.223 0.129 0.000 2.056 145 L HA -0.122 4.223 4.340 0.008 0.000 0.207 145 L C 2.704 179.677 176.870 0.172 0.000 1.078 145 L CA 1.512 56.474 54.840 0.203 0.000 0.749 145 L CB -0.799 41.319 42.059 0.098 0.000 0.901 145 L HN 0.357 nan 8.230 nan 0.000 0.433 146 A N 0.049 122.924 122.820 0.092 0.000 1.933 146 A HA -0.181 4.144 4.320 0.008 0.000 0.218 146 A C 2.395 179.972 177.584 -0.011 0.000 1.175 146 A CA 1.380 53.459 52.037 0.070 0.000 0.628 146 A CB -0.387 18.690 19.000 0.128 0.000 0.814 146 A HN 0.316 nan 8.150 nan 0.000 0.444 147 R N -1.524 119.010 120.500 0.057 0.000 2.062 147 R HA -0.090 4.254 4.340 0.008 0.000 0.229 147 R C 2.346 178.576 176.300 -0.116 0.000 1.128 147 R CA 1.324 57.447 56.100 0.038 0.000 0.960 147 R CB -0.812 29.573 30.300 0.142 0.000 0.855 147 R HN 0.612 nan 8.270 nan 0.000 0.432 148 C N -0.006 119.235 119.300 -0.098 0.000 2.425 148 C HA -0.095 4.369 4.460 0.008 0.000 0.277 148 C C 1.631 176.333 174.990 -0.481 0.000 1.280 148 C CA 0.627 59.493 59.018 -0.253 0.000 1.744 148 C CB -0.598 27.041 27.740 -0.168 0.000 1.989 148 C HN 0.457 nan 8.230 nan 0.000 0.491 149 Y N 0.365 120.611 120.300 -0.090 0.000 2.555 149 Y HA 0.475 5.030 4.550 0.010 0.000 0.259 149 Y C 1.340 177.090 175.900 -0.251 0.000 1.179 149 Y CA 0.501 58.526 58.100 -0.124 0.000 1.230 149 Y CB -0.604 37.805 38.460 -0.085 0.000 1.146 149 Y HN 0.289 nan 8.280 nan 0.000 0.526 150 A N 0.078 122.628 122.820 -0.450 0.000 2.610 150 A HA -0.183 4.141 4.320 0.008 0.000 0.299 150 A C -0.274 177.052 177.584 -0.431 0.000 1.487 150 A CA 0.591 52.047 52.037 -0.969 0.000 0.743 150 A CB -2.227 16.475 19.000 -0.496 0.000 1.070 150 A HN 0.102 nan 8.150 nan 0.000 0.439 151 V N 2.641 122.420 119.914 -0.225 0.000 2.322 151 V HA 0.388 4.513 4.120 0.008 0.000 0.258 151 V C 1.138 177.389 176.094 0.261 0.000 1.074 151 V CA 0.240 62.566 62.300 0.044 0.000 0.909 151 V CB 0.476 32.327 31.823 0.046 0.000 1.090 151 V HN 1.046 nan 8.190 nan 0.000 0.486 152 S N 3.506 119.408 115.700 0.337 0.000 2.634 152 S HA 0.825 5.300 4.470 0.008 0.000 0.261 152 S C 0.449 175.166 174.600 0.195 0.000 1.271 152 S CA 0.070 58.470 58.200 0.333 0.000 0.985 152 S CB 1.415 64.778 63.200 0.272 0.000 0.968 152 S HN 1.995 nan 8.310 nan 0.000 0.568 153 G N -0.836 108.064 108.800 0.167 0.000 2.788 153 G HA2 -0.076 3.889 3.960 0.008 0.000 0.686 153 G HA3 -0.076 3.889 3.960 0.008 0.000 0.686 153 G C -0.949 174.085 174.900 0.222 0.000 1.147 153 G CA -0.506 44.695 45.100 0.168 0.000 0.755 153 G HN 1.201 nan 8.290 nan 0.000 0.634 154 W N 4.951 126.273 121.300 0.037 0.000 2.304 154 W HA 0.605 5.269 4.660 0.007 0.000 0.313 154 W C -1.590 174.949 176.519 0.034 0.000 1.323 154 W CA -2.184 55.180 57.345 0.032 0.000 1.223 154 W CB 1.068 30.542 29.460 0.024 0.000 1.237 154 W HN 0.404 nan 8.180 nan 0.000 0.535 155 P HA -0.089 nan 4.420 nan 0.000 0.229 155 P C 1.527 178.402 177.300 -0.708 0.000 1.150 155 P CA 1.801 64.675 63.100 -0.377 0.000 0.765 155 P CB 0.102 31.674 31.700 -0.214 0.000 0.783 156 G N -0.525 107.273 108.800 -1.670 0.000 2.534 156 G HA2 -0.124 3.841 3.960 0.008 0.000 0.217 156 G HA3 -0.124 3.841 3.960 0.008 0.000 0.217 156 G C 0.510 174.846 174.900 -0.940 0.000 1.128 156 G CA 0.095 44.100 45.100 -1.825 0.000 0.784 156 G HN 0.279 nan 8.290 nan 0.000 0.542 157 K N 0.401 120.458 120.400 -0.572 0.000 2.297 157 K HA 0.235 4.560 4.320 0.008 0.000 0.286 157 K C 0.926 177.450 176.600 -0.126 0.000 1.053 157 K CA -0.487 55.710 56.287 -0.150 0.000 0.940 157 K CB 1.711 34.230 32.500 0.031 0.000 1.019 157 K HN -0.118 nan 8.250 nan 0.000 0.475 158 K N 2.747 123.107 120.400 -0.067 0.000 2.113 158 K HA -0.212 4.113 4.320 0.008 0.000 0.208 158 K C 0.927 177.523 176.600 -0.007 0.000 1.047 158 K CA 1.810 58.078 56.287 -0.033 0.000 0.928 158 K CB 0.113 32.606 32.500 -0.012 0.000 0.716 158 K HN 0.505 nan 8.250 nan 0.000 0.446 159 E N -0.527 119.672 120.200 -0.001 0.000 2.077 159 E HA -0.120 4.235 4.350 0.008 0.000 0.193 159 E C 1.962 178.568 176.600 0.010 0.000 0.989 159 E CA 1.365 57.772 56.400 0.011 0.000 0.800 159 E CB -0.250 29.461 29.700 0.019 0.000 0.746 159 E HN 0.087 nan 8.360 nan 0.000 0.452 160 V N 0.833 120.745 119.914 -0.003 0.000 2.379 160 V HA -0.203 3.922 4.120 0.008 0.000 0.245 160 V C 2.344 178.423 176.094 -0.024 0.000 1.044 160 V CA 1.833 64.129 62.300 -0.007 0.000 1.036 160 V CB -0.427 31.392 31.823 -0.007 0.000 0.664 160 V HN 0.286 nan 8.190 nan 0.000 0.453 161 E N 0.796 120.972 120.200 -0.039 0.000 2.085 161 E HA -0.268 4.087 4.350 0.008 0.000 0.194 161 E C 2.003 178.675 176.600 0.120 0.000 0.994 161 E CA 1.924 58.322 56.400 -0.003 0.000 0.801 161 E CB -0.206 29.502 29.700 0.014 0.000 0.743 161 E HN 0.743 nan 8.360 nan 0.000 0.453 162 N N -0.004 118.768 118.700 0.120 0.000 2.166 162 N HA -0.199 4.545 4.740 0.008 0.000 0.186 162 N C 1.846 177.418 175.510 0.102 0.000 1.019 162 N CA 1.116 54.253 53.050 0.144 0.000 0.856 162 N CB -0.082 38.445 38.487 0.068 0.000 0.993 162 N HN -0.004 nan 8.380 nan 0.000 0.426 163 K N 1.757 122.181 120.400 0.040 0.000 2.026 163 K HA -0.068 4.257 4.320 0.008 0.000 0.208 163 K C 1.699 178.284 176.600 -0.025 0.000 1.048 163 K CA 1.182 57.469 56.287 0.001 0.000 0.929 163 K CB -0.362 32.135 32.500 -0.006 0.000 0.713 163 K HN 0.135 nan 8.250 nan 0.000 0.439 164 L N -1.173 120.026 121.223 -0.041 0.000 2.093 164 L HA -0.093 4.252 4.340 0.008 0.000 0.208 164 L C 2.239 179.025 176.870 -0.139 0.000 1.085 164 L CA 1.181 55.951 54.840 -0.117 0.000 0.755 164 L CB -0.419 41.538 42.059 -0.170 0.000 0.904 164 L HN 0.297 nan 8.230 nan 0.000 0.435 165 W N -0.430 120.843 121.300 -0.044 0.000 2.358 165 W HA -0.230 4.435 4.660 0.008 0.000 0.303 165 W C 3.103 179.587 176.519 -0.059 0.000 1.208 165 W CA 1.462 58.785 57.345 -0.037 0.000 1.274 165 W CB -0.224 29.218 29.460 -0.029 0.000 1.138 165 W HN 0.065 nan 8.180 nan 0.000 0.515 166 S N 0.330 116.119 115.700 0.150 0.000 2.368 166 S HA -0.195 4.279 4.470 0.008 0.000 0.225 166 S C 1.820 176.384 174.600 -0.061 0.000 1.030 166 S CA 1.490 59.710 58.200 0.032 0.000 0.999 166 S CB -0.488 62.706 63.200 -0.010 0.000 0.844 166 S HN 0.212 nan 8.310 nan 0.000 0.459 167 L N 0.764 121.907 121.223 -0.132 0.000 2.046 167 L HA -0.066 4.278 4.340 0.008 0.000 0.208 167 L C 2.898 179.635 176.870 -0.222 0.000 1.077 167 L CA 1.474 56.149 54.840 -0.275 0.000 0.747 167 L CB -0.722 41.130 42.059 -0.345 0.000 0.896 167 L HN 0.367 nan 8.230 nan 0.000 0.432 168 S N -0.433 115.198 115.700 -0.114 0.000 2.368 168 S HA -0.262 4.213 4.470 0.008 0.000 0.225 168 S C 1.943 176.547 174.600 0.006 0.000 1.030 168 S CA 1.728 59.902 58.200 -0.044 0.000 0.999 168 S CB -0.113 63.069 63.200 -0.031 0.000 0.844 168 S HN 0.432 nan 8.310 nan 0.000 0.459 169 E N 0.239 120.467 120.200 0.046 0.000 2.058 169 E HA -0.227 4.127 4.350 0.008 0.000 0.194 169 E C 2.255 178.812 176.600 -0.072 0.000 0.997 169 E CA 1.463 57.878 56.400 0.026 0.000 0.801 169 E CB -0.186 29.539 29.700 0.042 0.000 0.746 169 E HN 0.632 nan 8.360 nan 0.000 0.450 170 Q N -0.279 119.449 119.800 -0.120 0.000 2.096 170 Q HA -0.161 4.184 4.340 0.008 0.000 0.204 170 Q C 2.356 178.229 176.000 -0.211 0.000 0.982 170 Q CA 1.997 57.700 55.803 -0.166 0.000 0.850 170 Q CB 0.005 28.617 28.738 -0.209 0.000 0.901 170 Q HN 0.411 nan 8.270 nan 0.000 0.422 171 V N -3.125 116.622 119.914 -0.279 0.000 3.506 171 V HA 0.090 4.214 4.120 0.008 0.000 0.263 171 V C 0.779 176.577 176.094 -0.493 0.000 1.203 171 V CA 0.128 62.210 62.300 -0.362 0.000 1.133 171 V CB 0.104 31.501 31.823 -0.710 0.000 0.802 171 V HN -0.010 nan 8.190 nan 0.000 0.459 172 T N 5.577 119.901 114.554 -0.383 0.000 2.752 172 T HA 0.358 4.713 4.350 0.008 0.000 0.295 172 T C -1.996 172.446 174.700 -0.429 0.000 0.923 172 T CA -0.306 61.483 62.100 -0.519 0.000 1.112 172 T CB 0.997 69.839 68.868 -0.043 0.000 0.884 172 T HN 0.536 nan 8.240 nan 0.000 0.525 173 P HA 0.383 nan 4.420 nan 0.000 0.279 173 P C 0.293 177.458 177.300 -0.225 0.000 1.252 173 P CA -0.557 62.360 63.100 -0.305 0.000 0.811 173 P CB 1.217 32.753 31.700 -0.272 0.000 1.035 174 A N 2.191 124.838 122.820 -0.288 0.000 1.861 174 A HA 0.077 4.402 4.320 0.008 0.000 0.212 174 A C 0.969 178.417 177.584 -0.226 0.000 1.199 174 A CA 0.794 52.535 52.037 -0.495 0.000 0.613 174 A CB -0.957 17.507 19.000 -0.892 0.000 0.846 174 A HN 0.416 nan 8.150 nan 0.000 0.446 175 V N 0.826 120.645 119.914 -0.157 0.000 2.485 175 V HA 0.422 4.546 4.120 0.008 0.000 0.287 175 V C 1.474 177.568 176.094 0.000 0.000 1.022 175 V CA 0.964 63.238 62.300 -0.044 0.000 1.067 175 V CB -0.255 31.546 31.823 -0.037 0.000 0.967 175 V HN 1.234 nan 8.190 nan 0.000 0.479 176 G N 3.631 112.463 108.800 0.053 0.000 2.160 176 G HA2 -0.232 3.733 3.960 0.008 0.000 0.251 176 G HA3 -0.232 3.733 3.960 0.008 0.000 0.251 176 G C 0.678 175.652 174.900 0.123 0.000 1.008 176 G CA 0.419 45.574 45.100 0.092 0.000 0.724 176 G HN 0.898 nan 8.290 nan 0.000 0.514 177 V N 0.885 120.870 119.914 0.118 0.000 2.392 177 V HA -0.178 3.947 4.120 0.008 0.000 0.249 177 V C 2.891 179.097 176.094 0.186 0.000 1.059 177 V CA 3.016 65.417 62.300 0.169 0.000 1.051 177 V CB 0.009 31.934 31.823 0.170 0.000 0.658 177 V HN 0.750 nan 8.190 nan 0.000 0.455 178 E N 0.491 120.773 120.200 0.137 0.000 2.106 178 E HA -0.279 4.075 4.350 0.008 0.000 0.192 178 E C 2.160 178.768 176.600 0.013 0.000 0.984 178 E CA 1.571 58.031 56.400 0.100 0.000 0.806 178 E CB -0.598 29.163 29.700 0.101 0.000 0.750 178 E HN 0.613 nan 8.360 nan 0.000 0.458 179 R N -0.495 120.002 120.500 -0.005 0.000 2.062 179 R HA 0.047 4.391 4.340 0.008 0.000 0.229 179 R C 2.379 178.488 176.300 -0.318 0.000 1.128 179 R CA 1.296 57.254 56.100 -0.236 0.000 0.960 179 R CB -0.553 29.764 30.300 0.029 0.000 0.855 179 R HN 0.169 nan 8.270 nan 0.000 0.432 180 F N 2.221 122.097 119.950 -0.123 0.000 2.095 180 F HA -0.223 4.307 4.527 0.004 0.000 0.298 180 F C 1.716 177.497 175.800 -0.032 0.000 1.104 180 F CA 1.634 59.614 58.000 -0.033 0.000 1.232 180 F CB -0.198 38.831 39.000 0.048 0.000 0.987 180 F HN -0.045 nan 8.300 nan 0.000 0.475 181 N N 0.222 118.951 118.700 0.049 0.000 2.188 181 N HA -0.190 4.554 4.740 0.008 0.000 0.184 181 N C 1.795 177.236 175.510 -0.116 0.000 1.018 181 N CA 1.302 54.339 53.050 -0.022 0.000 0.858 181 N CB -0.652 37.916 38.487 0.135 0.000 0.989 181 N HN 0.364 nan 8.380 nan 0.000 0.426 182 Q N 0.866 120.578 119.800 -0.148 0.000 2.084 182 Q HA 0.092 4.437 4.340 0.008 0.000 0.202 182 Q C 1.825 177.742 176.000 -0.139 0.000 0.978 182 Q CA 1.752 57.479 55.803 -0.126 0.000 0.844 182 Q CB -0.560 28.083 28.738 -0.157 0.000 0.898 182 Q HN 0.330 nan 8.270 nan 0.000 0.426 183 A N 0.048 122.669 122.820 -0.331 0.000 1.902 183 A HA -0.177 4.148 4.320 0.008 0.000 0.217 183 A C 2.018 179.554 177.584 -0.080 0.000 1.181 183 A CA 1.802 53.841 52.037 0.002 0.000 0.623 183 A CB -0.538 18.481 19.000 0.032 0.000 0.818 183 A HN 0.425 nan 8.150 nan 0.000 0.443 184 M N -1.001 118.410 119.600 -0.316 0.000 2.117 184 M HA -0.098 4.387 4.480 0.008 0.000 0.262 184 M C 2.327 178.544 176.300 -0.138 0.000 1.065 184 M CA 1.512 56.641 55.300 -0.286 0.000 1.114 184 M CB -1.167 31.201 32.600 -0.386 0.000 1.361 184 M HN 0.465 nan 8.290 nan 0.000 0.408 185 M N -0.187 119.362 119.600 -0.085 0.000 2.117 185 M HA -0.228 4.256 4.480 0.008 0.000 0.262 185 M C 1.572 177.880 176.300 0.012 0.000 1.065 185 M CA 1.470 56.752 55.300 -0.029 0.000 1.114 185 M CB -0.671 31.928 32.600 -0.002 0.000 1.361 185 M HN 0.159 nan 8.290 nan 0.000 0.408 186 D N 0.689 121.137 120.400 0.079 0.000 2.104 186 D HA -0.126 4.519 4.640 0.008 0.000 0.194 186 D C 2.055 178.399 176.300 0.073 0.000 0.994 186 D CA 1.237 55.335 54.000 0.163 0.000 0.830 186 D CB -0.380 40.653 40.800 0.388 0.000 0.959 186 D HN 0.319 nan 8.370 nan 0.000 0.452 187 L N 0.391 121.568 121.223 -0.077 0.000 2.017 187 L HA -0.096 4.248 4.340 0.008 0.000 0.208 187 L C 2.567 179.342 176.870 -0.159 0.000 1.073 187 L CA 1.519 56.201 54.840 -0.263 0.000 0.745 187 L CB -0.738 41.071 42.059 -0.416 0.000 0.894 187 L HN 0.110 nan 8.230 nan 0.000 0.432 188 G N -0.795 107.940 108.800 -0.108 0.000 2.422 188 G HA2 -0.200 3.764 3.960 0.008 0.000 0.218 188 G HA3 -0.200 3.764 3.960 0.008 0.000 0.218 188 G C 1.715 176.582 174.900 -0.055 0.000 1.146 188 G CA 0.776 45.829 45.100 -0.077 0.000 0.769 188 G HN 0.476 nan 8.290 nan 0.000 0.547 189 A N 0.157 122.959 122.820 -0.031 0.000 1.929 189 A HA 0.265 4.589 4.320 0.008 0.000 0.216 189 A C 2.343 179.919 177.584 -0.013 0.000 1.176 189 A CA 1.562 53.591 52.037 -0.012 0.000 0.628 189 A CB -0.121 18.889 19.000 0.017 0.000 0.816 189 A HN 0.386 nan 8.150 nan 0.000 0.444 190 M N -1.689 117.907 119.600 -0.006 0.000 2.538 190 M HA 0.238 4.722 4.480 0.008 0.000 0.259 190 M C 1.257 177.533 176.300 -0.040 0.000 1.217 190 M CA 0.298 55.599 55.300 0.001 0.000 1.131 190 M CB 0.420 33.059 32.600 0.065 0.000 1.382 190 M HN 0.218 nan 8.290 nan 0.000 0.520 191 I N -0.542 119.975 120.570 -0.088 0.000 3.196 191 I HA 0.026 4.201 4.170 0.008 0.000 0.248 191 I C 1.099 177.112 176.117 -0.172 0.000 1.105 191 I CA 0.521 61.734 61.300 -0.144 0.000 1.482 191 I CB -0.496 37.365 38.000 -0.232 0.000 1.400 191 I HN 0.169 nan 8.210 nan 0.000 0.464 192 C N 4.963 124.160 119.300 -0.172 0.000 2.861 192 C HA 0.337 4.802 4.460 0.008 0.000 0.542 192 C C 1.290 176.202 174.990 -0.130 0.000 1.074 192 C CA -0.384 58.538 59.018 -0.159 0.000 1.232 192 C CB -2.288 25.373 27.740 -0.132 0.000 1.433 192 C HN 0.500 nan 8.230 nan 0.000 0.606 193 T N 1.105 115.563 114.554 -0.161 0.000 2.868 193 T HA 0.261 4.616 4.350 0.008 0.000 0.292 193 T C 1.451 176.071 174.700 -0.132 0.000 1.028 193 T CA -0.533 61.489 62.100 -0.130 0.000 1.059 193 T CB 0.832 69.620 68.868 -0.133 0.000 0.991 193 T HN 0.501 nan 8.240 nan 0.000 0.531 194 R N 1.065 121.530 120.500 -0.059 0.000 2.103 194 R HA -0.037 4.307 4.340 0.008 0.000 0.242 194 R C 1.444 177.746 176.300 0.004 0.000 1.142 194 R CA 1.478 57.583 56.100 0.008 0.000 0.960 194 R CB -1.334 28.989 30.300 0.037 0.000 0.858 194 R HN 0.913 nan 8.270 nan 0.000 0.439 195 S N -0.673 114.971 115.700 -0.093 0.000 2.536 195 S HA 0.442 4.917 4.470 0.008 0.000 0.298 195 S C -0.599 173.715 174.600 -0.477 0.000 1.083 195 S CA -0.876 57.217 58.200 -0.178 0.000 0.995 195 S CB 2.577 65.814 63.200 0.063 0.000 1.058 195 S HN 0.191 nan 8.310 nan 0.000 0.488 196 K N 0.987 120.825 120.400 -0.936 0.000 3.451 196 K HA -0.101 4.223 4.320 0.008 0.000 0.273 196 K C -2.302 173.918 176.600 -0.633 0.000 0.944 196 K CA 0.656 56.514 56.287 -0.716 0.000 0.734 196 K CB -1.654 30.711 32.500 -0.225 0.000 1.437 196 K HN 0.683 nan 8.250 nan 0.000 0.454 197 P HA -0.072 nan 4.420 nan 0.000 0.267 197 P C -0.669 176.433 177.300 -0.330 0.000 1.200 197 P CA 0.282 63.091 63.100 -0.484 0.000 0.772 197 P CB 0.597 32.013 31.700 -0.474 0.000 0.855 198 K N 1.950 122.212 120.400 -0.230 0.000 2.502 198 K HA 0.151 4.475 4.320 0.008 0.000 0.244 198 K C 0.971 177.473 176.600 -0.164 0.000 1.249 198 K CA -0.405 55.780 56.287 -0.170 0.000 1.193 198 K CB -0.797 31.624 32.500 -0.132 0.000 1.674 198 K HN 0.415 nan 8.250 nan 0.000 0.302 199 C N 0.430 119.634 119.300 -0.159 0.000 2.403 199 C HA -0.174 4.291 4.460 0.008 0.000 0.277 199 C C 2.722 177.640 174.990 -0.120 0.000 1.248 199 C CA 1.605 60.542 59.018 -0.135 0.000 1.762 199 C CB -0.835 26.849 27.740 -0.093 0.000 2.014 199 C HN 0.772 nan 8.230 nan 0.000 0.486 200 S N 0.506 116.147 115.700 -0.098 0.000 2.447 200 S HA 0.007 4.482 4.470 0.008 0.000 0.233 200 S C 1.306 175.844 174.600 -0.102 0.000 1.006 200 S CA 1.125 59.275 58.200 -0.084 0.000 0.957 200 S CB -0.526 62.637 63.200 -0.062 0.000 0.773 200 S HN 0.677 nan 8.310 nan 0.000 0.507 201 L N 0.630 121.778 121.223 -0.126 0.000 2.607 201 L HA 0.347 4.691 4.340 0.008 0.000 0.228 201 L C 0.743 177.488 176.870 -0.208 0.000 1.123 201 L CA -0.468 54.286 54.840 -0.144 0.000 0.890 201 L CB 0.343 42.333 42.059 -0.115 0.000 1.103 201 L HN 0.408 nan 8.230 nan 0.000 0.468 202 C N 1.878 121.031 119.300 -0.246 0.000 2.307 202 C HA 0.348 4.813 4.460 0.008 0.000 0.340 202 C C -0.622 174.168 174.990 -0.333 0.000 1.275 202 C CA -1.643 57.153 59.018 -0.370 0.000 1.811 202 C CB 0.847 28.402 27.740 -0.309 0.000 2.372 202 C HN 0.143 nan 8.230 nan 0.000 0.531 203 P HA -0.068 nan 4.420 nan 0.000 0.230 203 P C 0.823 177.973 177.300 -0.250 0.000 1.158 203 P CA 1.297 64.249 63.100 -0.246 0.000 0.769 203 P CB 0.098 31.687 31.700 -0.184 0.000 0.807 204 L N -0.023 121.002 121.223 -0.330 0.000 2.607 204 L HA 0.091 4.436 4.340 0.008 0.000 0.228 204 L C 2.752 179.492 176.870 -0.217 0.000 1.123 204 L CA 0.090 54.731 54.840 -0.330 0.000 0.890 204 L CB -0.776 41.014 42.059 -0.447 0.000 1.103 204 L HN 0.001 nan 8.230 nan 0.000 0.468 205 Q N 1.092 120.786 119.800 -0.176 0.000 2.234 205 Q HA -0.217 4.128 4.340 0.008 0.000 0.206 205 Q C 1.453 177.400 176.000 -0.088 0.000 0.980 205 Q CA 1.888 57.618 55.803 -0.122 0.000 0.869 205 Q CB -0.490 28.183 28.738 -0.108 0.000 0.912 205 Q HN 0.582 nan 8.270 nan 0.000 0.436 206 N N 0.619 119.269 118.700 -0.083 0.000 2.457 206 N HA -0.035 4.709 4.740 0.008 0.000 0.180 206 N C 1.440 176.917 175.510 -0.056 0.000 1.050 206 N CA 1.396 54.413 53.050 -0.056 0.000 0.906 206 N CB -0.321 38.141 38.487 -0.041 0.000 0.968 206 N HN 0.348 nan 8.380 nan 0.000 0.445 207 G N -0.975 107.776 108.800 -0.082 0.000 2.944 207 G HA2 0.030 3.994 3.960 0.008 0.000 0.223 207 G HA3 0.030 3.994 3.960 0.008 0.000 0.223 207 G C -0.095 174.733 174.900 -0.120 0.000 1.071 207 G CA -0.123 44.929 45.100 -0.081 0.000 0.806 207 G HN 0.419 nan 8.290 nan 0.000 0.538 208 C N 1.832 121.051 119.300 -0.135 0.000 2.633 208 C HA 0.297 4.762 4.460 0.008 0.000 0.415 208 C C 2.175 177.106 174.990 -0.098 0.000 1.393 208 C CA -0.396 58.533 59.018 -0.149 0.000 1.700 208 C CB -1.069 26.597 27.740 -0.123 0.000 2.541 208 C HN 0.450 nan 8.230 nan 0.000 0.603 209 I N 5.019 125.515 120.570 -0.123 0.000 2.315 209 I HA -0.099 4.075 4.170 0.008 0.000 0.248 209 I C 2.546 178.670 176.117 0.012 0.000 1.117 209 I CA 1.634 62.894 61.300 -0.067 0.000 1.404 209 I CB -0.483 37.451 38.000 -0.110 0.000 1.071 209 I HN 0.877 nan 8.210 nan 0.000 0.419 210 A N 0.866 123.709 122.820 0.038 0.000 1.902 210 A HA -0.147 4.178 4.320 0.008 0.000 0.217 210 A C 2.542 180.224 177.584 0.164 0.000 1.181 210 A CA 1.821 53.980 52.037 0.204 0.000 0.623 210 A CB -0.761 18.426 19.000 0.312 0.000 0.818 210 A HN 0.421 nan 8.150 nan 0.000 0.443 211 A N -0.272 122.602 122.820 0.089 0.000 1.930 211 A HA 0.207 4.532 4.320 0.008 0.000 0.217 211 A C 2.447 180.063 177.584 0.053 0.000 1.175 211 A CA 1.896 53.975 52.037 0.069 0.000 0.627 211 A CB -0.846 18.155 19.000 0.003 0.000 0.815 211 A HN 1.006 nan 8.150 nan 0.000 0.443 212 A N 0.113 122.952 122.820 0.032 0.000 1.930 212 A HA -0.128 4.197 4.320 0.008 0.000 0.217 212 A C 1.661 179.269 177.584 0.039 0.000 1.175 212 A CA 1.494 53.546 52.037 0.024 0.000 0.627 212 A CB -0.566 18.440 19.000 0.009 0.000 0.815 212 A HN 0.704 nan 8.150 nan 0.000 0.443 213 N N -0.775 117.961 118.700 0.060 0.000 2.230 213 N HA 0.029 4.774 4.740 0.008 0.000 0.202 213 N C 0.030 175.572 175.510 0.053 0.000 1.119 213 N CA 0.189 53.274 53.050 0.057 0.000 0.851 213 N CB 0.160 38.691 38.487 0.073 0.000 0.990 213 N HN 0.442 nan 8.380 nan 0.000 0.497 214 N N 1.166 119.917 118.700 0.084 0.000 2.707 214 N HA -0.190 4.555 4.740 0.008 0.000 0.253 214 N C -0.474 175.024 175.510 -0.020 0.000 0.998 214 N CA 0.807 53.919 53.050 0.104 0.000 0.751 214 N CB -1.102 37.427 38.487 0.070 0.000 0.920 214 N HN 0.334 nan 8.380 nan 0.000 0.539 215 S N -1.471 114.245 115.700 0.026 0.000 2.741 215 S HA 0.143 4.617 4.470 0.008 0.000 0.247 215 S C 1.666 176.231 174.600 -0.058 0.000 1.050 215 S CA -0.299 57.845 58.200 -0.094 0.000 1.025 215 S CB -0.816 62.400 63.200 0.028 0.000 0.897 215 S HN 0.475 nan 8.310 nan 0.000 0.508 216 W N 1.090 122.429 121.300 0.065 0.000 2.331 216 W HA -0.092 4.571 4.660 0.004 0.000 0.291 216 W C 1.433 177.956 176.519 0.008 0.000 1.214 216 W CA 0.847 58.244 57.345 0.087 0.000 1.228 216 W CB -1.217 28.269 29.460 0.044 0.000 1.135 216 W HN 0.470 nan 8.180 nan 0.000 0.537 217 A N 1.664 124.134 122.820 -0.583 0.000 2.070 217 A HA -0.047 4.277 4.320 0.008 0.000 0.220 217 A C 2.206 179.598 177.584 -0.321 0.000 1.159 217 A CA 1.422 53.129 52.037 -0.550 0.000 0.656 217 A CB -0.851 17.604 19.000 -0.908 0.000 0.800 217 A HN 0.416 nan 8.150 nan 0.000 0.453 218 L N -2.048 118.890 121.223 -0.474 0.000 2.446 218 L HA 0.091 4.436 4.340 0.008 0.000 0.219 218 L C -0.255 176.245 176.870 -0.617 0.000 1.116 218 L CA 0.135 54.584 54.840 -0.652 0.000 0.844 218 L CB -0.200 41.235 42.059 -1.041 0.000 0.970 218 L HN 0.391 nan 8.230 nan 0.000 0.457 219 Y N -0.161 120.176 120.300 0.062 0.000 2.376 219 Y HA 0.462 5.017 4.550 0.010 0.000 0.340 219 Y C -2.258 173.706 175.900 0.107 0.000 0.965 219 Y CA -3.735 54.416 58.100 0.084 0.000 1.078 219 Y CB 0.607 39.118 38.460 0.084 0.000 1.193 219 Y HN -0.215 nan 8.280 nan 0.000 0.452 220 P HA 0.146 nan 4.420 nan 0.000 0.274 220 P C 0.292 177.699 177.300 0.177 0.000 1.256 220 P CA -0.256 62.977 63.100 0.222 0.000 0.795 220 P CB 0.938 32.733 31.700 0.159 0.000 1.038 221 G N 1.100 110.015 108.800 0.191 0.000 2.491 221 G HA2 0.166 4.130 3.960 0.008 0.000 0.242 221 G HA3 0.166 4.130 3.960 0.008 0.000 0.242 221 G C -0.159 174.873 174.900 0.220 0.000 1.266 221 G CA -0.366 44.831 45.100 0.160 0.000 0.844 221 G HN 0.384 nan 8.290 nan 0.000 0.571 222 K N 0.208 120.661 120.400 0.088 0.000 2.148 222 K HA 0.285 4.610 4.320 0.008 0.000 0.239 222 K C 0.479 176.889 176.600 -0.315 0.000 1.018 222 K CA -0.723 55.559 56.287 -0.008 0.000 0.923 222 K CB 1.127 33.596 32.500 -0.052 0.000 1.117 222 K HN 0.479 nan 8.250 nan 0.000 0.477 223 K N 1.939 121.889 120.400 -0.749 0.000 2.448 223 K HA 0.074 4.398 4.320 0.008 0.000 0.278 223 K C -2.313 173.931 176.600 -0.593 0.000 1.009 223 K CA -1.262 54.263 56.287 -1.271 0.000 0.995 223 K CB 0.302 32.101 32.500 -1.169 0.000 0.917 223 K HN 0.175 nan 8.250 nan 0.000 0.481 224 P HA 0.080 nan 4.420 nan 0.000 0.271 224 P C -1.330 175.852 177.300 -0.197 0.000 1.220 224 P CA -0.056 62.904 63.100 -0.234 0.000 0.768 224 P CB 0.667 32.292 31.700 -0.126 0.000 0.848 225 K N 0.000 120.311 120.400 -0.148 0.000 2.780 225 K HA 0.000 4.325 4.320 0.008 0.000 0.191 225 K CA 0.000 56.222 56.287 -0.109 0.000 0.838 225 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 225 K HN 0.000 nan 8.250 nan 0.000 0.543