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 3kf9_1_C DATA FIRST_RESID 20 DATA SEQUENCE GLTEEQKQEI REAFDLFDTD GSGTIDAKEL KVAMRALGFE PKKEEIKKMI DATA SEQUENCE ADIDKDGSGT IDFEEFLQMM TAKMGERDSR EEIMKAFRLF DDDETGKISF DATA SEQUENCE KNLKRVAKEL GENMTDEELQ EMIDEADRDG DGEVNEEEFF RIMKKTSLF 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 20 G C 0.000 174.897 174.900 -0.006 0.000 0.946 20 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 21 L N 1.987 123.207 121.223 -0.004 0.000 2.399 21 L HA 0.678 5.016 4.340 -0.003 0.000 0.266 21 L C 1.643 178.521 176.870 0.013 0.000 1.114 21 L CA -0.243 54.600 54.840 0.005 0.000 0.804 21 L CB 1.427 43.490 42.059 0.007 0.000 1.146 21 L HN 0.769 nan 8.230 nan 0.000 0.451 22 T N -1.389 113.175 114.554 0.017 0.000 2.766 22 T HA 0.304 4.652 4.350 -0.003 0.000 0.295 22 T C 1.227 175.945 174.700 0.030 0.000 1.024 22 T CA 0.128 62.240 62.100 0.020 0.000 1.018 22 T CB 0.465 69.344 68.868 0.017 0.000 1.002 22 T HN 0.667 nan 8.240 nan 0.000 0.532 23 E N -0.056 120.160 120.200 0.027 0.000 2.153 23 E HA -0.101 4.247 4.350 -0.003 0.000 0.194 23 E C 1.913 178.534 176.600 0.036 0.000 0.988 23 E CA 1.653 58.073 56.400 0.033 0.000 0.811 23 E CB -0.934 28.780 29.700 0.023 0.000 0.746 23 E HN 0.903 nan 8.360 nan 0.000 0.466 24 E N 0.610 120.828 120.200 0.030 0.000 2.031 24 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 24 E C 2.277 178.903 176.600 0.043 0.000 0.994 24 E CA 1.983 58.401 56.400 0.031 0.000 0.800 24 E CB -0.237 29.476 29.700 0.022 0.000 0.752 24 E HN 0.688 nan 8.360 nan 0.000 0.447 25 Q N -0.149 119.678 119.800 0.044 0.000 2.224 25 Q HA -0.084 4.254 4.340 -0.003 0.000 0.203 25 Q C 2.093 178.147 176.000 0.090 0.000 0.970 25 Q CA 1.181 57.017 55.803 0.054 0.000 0.865 25 Q CB -0.025 28.735 28.738 0.036 0.000 0.922 25 Q HN 0.184 nan 8.270 nan 0.000 0.445 26 K N 0.252 120.712 120.400 0.100 0.000 2.057 26 K HA -0.119 4.200 4.320 -0.003 0.000 0.206 26 K C 2.164 178.873 176.600 0.182 0.000 1.050 26 K CA 0.838 57.231 56.287 0.176 0.000 0.935 26 K CB 0.054 32.656 32.500 0.169 0.000 0.715 26 K HN 0.172 nan 8.250 nan 0.000 0.439 27 Q N 1.102 120.958 119.800 0.093 0.000 2.050 27 Q HA -0.179 4.159 4.340 -0.003 0.000 0.202 27 Q C 1.969 178.018 176.000 0.080 0.000 0.980 27 Q CA 1.519 57.353 55.803 0.050 0.000 0.840 27 Q CB -0.155 28.599 28.738 0.026 0.000 0.898 27 Q HN 0.377 nan 8.270 nan 0.000 0.424 28 E N 0.399 120.655 120.200 0.094 0.000 2.049 28 E HA -0.186 4.162 4.350 -0.003 0.000 0.198 28 E C 2.107 178.816 176.600 0.182 0.000 1.007 28 E CA 1.349 57.816 56.400 0.112 0.000 0.809 28 E CB -0.207 29.546 29.700 0.087 0.000 0.749 28 E HN 0.303 nan 8.360 nan 0.000 0.450 29 I N 0.429 121.139 120.570 0.232 0.000 2.208 29 I HA -0.305 3.863 4.170 -0.003 0.000 0.245 29 I C 2.556 178.982 176.117 0.516 0.000 1.097 29 I CA 1.035 62.566 61.300 0.385 0.000 1.363 29 I CB -0.229 37.986 38.000 0.358 0.000 1.051 29 I HN 0.032 nan 8.210 nan 0.000 0.413 30 R N 1.505 122.215 120.500 0.349 0.000 2.091 30 R HA -0.186 4.152 4.340 -0.003 0.000 0.238 30 R C 2.015 178.378 176.300 0.106 0.000 1.136 30 R CA 1.693 57.802 56.100 0.014 0.000 0.959 30 R CB -0.457 29.591 30.300 -0.421 0.000 0.856 30 R HN 0.417 nan 8.270 nan 0.000 0.437 31 E N -0.528 119.740 120.200 0.114 0.000 2.077 31 E HA -0.182 4.167 4.350 -0.003 0.000 0.193 31 E C 1.910 178.603 176.600 0.155 0.000 0.989 31 E CA 1.280 57.743 56.400 0.105 0.000 0.800 31 E CB -0.220 29.528 29.700 0.080 0.000 0.746 31 E HN 0.483 nan 8.360 nan 0.000 0.452 32 A N 1.115 124.080 122.820 0.242 0.000 1.902 32 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 32 A C 1.966 179.732 177.584 0.304 0.000 1.181 32 A CA 0.999 53.227 52.037 0.318 0.000 0.623 32 A CB -0.736 18.523 19.000 0.432 0.000 0.818 32 A HN 0.306 nan 8.150 nan 0.000 0.443 33 F N 1.453 121.398 119.950 -0.009 0.000 2.091 33 F HA -0.231 4.295 4.527 -0.002 0.000 0.299 33 F C 1.586 177.318 175.800 -0.113 0.000 1.103 33 F CA 2.274 60.037 58.000 -0.394 0.000 1.228 33 F CB -0.237 38.544 39.000 -0.366 0.000 0.984 33 F HN 0.246 nan 8.300 nan 0.000 0.477 34 D N 0.290 120.707 120.400 0.028 0.000 2.309 34 D HA -0.128 4.510 4.640 -0.003 0.000 0.212 34 D C 2.327 178.578 176.300 -0.081 0.000 0.968 34 D CA 1.002 54.975 54.000 -0.044 0.000 0.882 34 D CB -0.298 40.516 40.800 0.022 0.000 0.918 34 D HN 0.349 nan 8.370 nan 0.000 0.503 35 L N -0.907 120.299 121.223 -0.029 0.000 2.044 35 L HA -0.079 4.259 4.340 -0.003 0.000 0.205 35 L C 2.162 178.933 176.870 -0.166 0.000 1.075 35 L CA 0.772 55.568 54.840 -0.074 0.000 0.747 35 L CB -0.413 41.622 42.059 -0.039 0.000 0.903 35 L HN -0.035 nan 8.230 nan 0.000 0.435 36 F N 0.170 119.957 119.950 -0.271 0.000 2.113 36 F HA -0.187 4.339 4.527 -0.002 0.000 0.297 36 F C 1.346 176.928 175.800 -0.363 0.000 1.103 36 F CA 0.889 58.704 58.000 -0.308 0.000 1.248 36 F CB -0.225 38.543 39.000 -0.386 0.000 0.999 36 F HN 0.054 nan 8.300 nan 0.000 0.475 37 D N 0.270 120.454 120.400 -0.359 0.000 2.508 37 D HA 0.026 4.664 4.640 -0.003 0.000 0.224 37 D C 1.169 177.360 176.300 -0.182 0.000 1.171 37 D CA 0.292 54.087 54.000 -0.341 0.000 1.006 37 D CB 0.240 40.702 40.800 -0.563 0.000 1.073 37 D HN 0.208 nan 8.370 nan 0.000 0.513 38 T N -0.510 113.968 114.554 -0.126 0.000 2.985 38 T HA -0.162 4.186 4.350 -0.003 0.000 0.266 38 T C 1.257 175.918 174.700 -0.064 0.000 1.076 38 T CA 0.664 62.709 62.100 -0.092 0.000 1.135 38 T CB -0.060 68.757 68.868 -0.085 0.000 0.890 38 T HN 0.366 nan 8.240 nan 0.000 0.480 39 D N 1.409 121.777 120.400 -0.054 0.000 2.349 39 D HA 0.152 4.790 4.640 -0.003 0.000 0.224 39 D C 1.647 177.932 176.300 -0.024 0.000 1.029 39 D CA 0.625 54.605 54.000 -0.033 0.000 0.879 39 D CB -0.861 39.925 40.800 -0.024 0.000 0.906 39 D HN 0.612 nan 8.370 nan 0.000 0.528 40 G N 0.838 109.620 108.800 -0.030 0.000 2.147 40 G HA2 -0.366 3.593 3.960 -0.003 0.000 0.244 40 G HA3 -0.366 3.593 3.960 -0.003 0.000 0.244 40 G C 1.074 175.983 174.900 0.015 0.000 1.005 40 G CA 0.922 46.017 45.100 -0.009 0.000 0.713 40 G HN 0.593 nan 8.290 nan 0.000 0.515 41 S N -0.852 114.857 115.700 0.015 0.000 2.442 41 S HA 0.282 4.751 4.470 -0.003 0.000 0.236 41 S C 2.484 177.131 174.600 0.078 0.000 1.007 41 S CA 1.517 59.739 58.200 0.036 0.000 0.965 41 S CB -0.189 63.028 63.200 0.027 0.000 0.773 41 S HN 2.415 nan 8.310 nan 0.000 0.504 42 G N 0.746 109.624 108.800 0.131 0.000 2.159 42 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.256 42 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.256 42 G C 0.196 175.330 174.900 0.390 0.000 0.977 42 G CA 0.541 45.791 45.100 0.249 0.000 0.652 42 G HN 1.511 nan 8.290 nan 0.000 0.531 43 T N -1.994 112.726 114.554 0.277 0.000 2.894 43 T HA 0.688 5.036 4.350 -0.003 0.000 0.309 43 T C -0.469 174.266 174.700 0.059 0.000 1.208 43 T CA -0.841 61.428 62.100 0.282 0.000 1.016 43 T CB 2.263 71.225 68.868 0.156 0.000 1.192 43 T HN 0.597 nan 8.240 nan 0.000 0.491 44 I N 3.273 123.865 120.570 0.036 0.000 2.297 44 I HA 0.317 4.485 4.170 -0.003 0.000 0.291 44 I C 0.048 176.173 176.117 0.015 0.000 1.033 44 I CA -0.662 60.601 61.300 -0.062 0.000 1.253 44 I CB 0.717 38.655 38.000 -0.103 0.000 1.396 44 I HN 0.786 nan 8.210 nan 0.000 0.476 45 D N 5.416 125.819 120.400 0.006 0.000 2.451 45 D HA 0.290 4.928 4.640 -0.003 0.000 0.259 45 D C 0.961 177.273 176.300 0.020 0.000 1.201 45 D CA -0.672 53.339 54.000 0.017 0.000 1.028 45 D CB 1.021 41.828 40.800 0.011 0.000 1.095 45 D HN 0.440 nan 8.370 nan 0.000 0.539 46 A N -0.735 122.097 122.820 0.020 0.000 2.119 46 A HA -0.087 4.231 4.320 -0.003 0.000 0.216 46 A C 1.911 179.505 177.584 0.017 0.000 1.152 46 A CA 1.147 53.197 52.037 0.021 0.000 0.708 46 A CB -0.716 18.294 19.000 0.017 0.000 0.805 46 A HN 0.601 nan 8.150 nan 0.000 0.460 47 K N 0.058 120.464 120.400 0.010 0.000 2.044 47 K HA -0.093 4.226 4.320 -0.003 0.000 0.204 47 K C 1.750 178.351 176.600 0.001 0.000 1.049 47 K CA 1.290 57.580 56.287 0.004 0.000 0.945 47 K CB -0.158 32.342 32.500 -0.001 0.000 0.724 47 K HN 0.516 nan 8.250 nan 0.000 0.440 48 E N 0.755 120.954 120.200 -0.002 0.000 2.085 48 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 48 E C 1.967 178.582 176.600 0.025 0.000 0.994 48 E CA 1.135 57.530 56.400 -0.009 0.000 0.801 48 E CB -0.076 29.610 29.700 -0.025 0.000 0.743 48 E HN 0.153 nan 8.360 nan 0.000 0.453 49 L N 1.777 123.038 121.223 0.064 0.000 1.994 49 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 49 L C 2.208 179.119 176.870 0.068 0.000 1.071 49 L CA 1.892 56.801 54.840 0.117 0.000 0.745 49 L CB -0.478 41.639 42.059 0.098 0.000 0.892 49 L HN -0.054 nan 8.230 nan 0.000 0.431 50 K N -1.066 119.356 120.400 0.036 0.000 2.113 50 K HA -0.184 4.134 4.320 -0.003 0.000 0.208 50 K C 1.890 178.498 176.600 0.014 0.000 1.047 50 K CA 2.009 58.311 56.287 0.025 0.000 0.928 50 K CB -0.144 32.365 32.500 0.016 0.000 0.716 50 K HN 0.304 nan 8.250 nan 0.000 0.446 51 V N 0.880 120.791 119.914 -0.005 0.000 2.379 51 V HA -0.191 3.927 4.120 -0.003 0.000 0.245 51 V C 2.409 178.470 176.094 -0.056 0.000 1.044 51 V CA 1.799 64.081 62.300 -0.029 0.000 1.036 51 V CB -0.378 31.420 31.823 -0.042 0.000 0.664 51 V HN 0.493 nan 8.190 nan 0.000 0.453 52 A N -0.470 122.298 122.820 -0.087 0.000 1.855 52 A HA -0.186 4.132 4.320 -0.003 0.000 0.215 52 A C 2.228 179.780 177.584 -0.055 0.000 1.191 52 A CA 1.844 53.769 52.037 -0.188 0.000 0.613 52 A CB -0.534 18.185 19.000 -0.468 0.000 0.829 52 A HN 0.354 nan 8.150 nan 0.000 0.442 53 M N -0.271 119.353 119.600 0.041 0.000 2.151 53 M HA -0.247 4.232 4.480 -0.003 0.000 0.256 53 M C 2.181 178.601 176.300 0.199 0.000 1.072 53 M CA 2.025 57.416 55.300 0.151 0.000 1.090 53 M CB -1.478 31.169 32.600 0.078 0.000 1.294 53 M HN 0.427 nan 8.290 nan 0.000 0.415 54 R N -0.421 120.135 120.500 0.094 0.000 2.080 54 R HA -0.120 4.218 4.340 -0.003 0.000 0.236 54 R C 2.320 178.630 176.300 0.016 0.000 1.137 54 R CA 1.730 57.864 56.100 0.057 0.000 0.943 54 R CB -0.729 29.586 30.300 0.024 0.000 0.846 54 R HN 0.504 nan 8.270 nan 0.000 0.431 55 A N 1.166 123.977 122.820 -0.016 0.000 1.917 55 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 55 A C 2.104 179.651 177.584 -0.061 0.000 1.182 55 A CA 1.427 53.433 52.037 -0.052 0.000 0.633 55 A CB -0.608 18.342 19.000 -0.083 0.000 0.819 55 A HN 0.234 nan 8.150 nan 0.000 0.448 56 L N -1.476 119.735 121.223 -0.020 0.000 2.478 56 L HA 0.148 4.486 4.340 -0.003 0.000 0.223 56 L C 1.518 178.295 176.870 -0.154 0.000 1.140 56 L CA 0.532 55.342 54.840 -0.050 0.000 0.842 56 L CB -0.369 41.747 42.059 0.094 0.000 0.953 56 L HN 0.631 nan 8.230 nan 0.000 0.452 57 G N -1.030 107.720 108.800 -0.084 0.000 2.207 57 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.216 57 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.216 57 G C 0.250 175.043 174.900 -0.180 0.000 1.053 57 G CA -0.259 44.758 45.100 -0.138 0.000 0.764 57 G HN 0.222 nan 8.290 nan 0.000 0.495 58 F N 0.375 120.315 119.950 -0.017 0.000 2.530 58 F HA 0.418 4.943 4.527 -0.004 0.000 0.292 58 F C 1.871 177.672 175.800 0.001 0.000 1.109 58 F CA 2.111 60.110 58.000 -0.001 0.000 1.450 58 F CB 0.286 39.294 39.000 0.014 0.000 1.114 58 F HN 0.967 nan 8.300 nan 0.000 0.560 59 E N 0.552 120.851 120.200 0.164 0.000 2.246 59 E HA -0.187 4.161 4.350 -0.003 0.000 0.211 59 E C -2.347 174.311 176.600 0.097 0.000 1.278 59 E CA 0.374 56.831 56.400 0.095 0.000 0.694 59 E CB -3.241 26.491 29.700 0.055 0.000 1.166 59 E HN 0.283 nan 8.360 nan 0.000 0.370 60 P HA 0.458 nan 4.420 nan 0.000 0.274 60 P C -0.100 177.224 177.300 0.040 0.000 1.231 60 P CA -0.124 63.012 63.100 0.061 0.000 0.790 60 P CB 0.941 32.668 31.700 0.044 0.000 0.951 61 K N 0.896 121.314 120.400 0.030 0.000 2.177 61 K HA 0.253 4.571 4.320 -0.003 0.000 0.238 61 K C 1.555 178.165 176.600 0.017 0.000 1.015 61 K CA -0.828 55.473 56.287 0.022 0.000 0.922 61 K CB 1.041 33.553 32.500 0.020 0.000 1.127 61 K HN 0.268 nan 8.250 nan 0.000 0.469 62 K N 1.471 121.879 120.400 0.014 0.000 2.002 62 K HA -0.195 4.123 4.320 -0.003 0.000 0.209 62 K C 2.397 179.003 176.600 0.010 0.000 1.048 62 K CA 2.025 58.319 56.287 0.011 0.000 0.930 62 K CB -0.195 32.310 32.500 0.009 0.000 0.714 62 K HN 0.746 nan 8.250 nan 0.000 0.438 63 E N 2.060 122.266 120.200 0.009 0.000 2.204 63 E HA -0.185 4.163 4.350 -0.003 0.000 0.194 63 E C 1.760 178.364 176.600 0.007 0.000 0.989 63 E CA 1.313 57.718 56.400 0.008 0.000 0.824 63 E CB -0.534 29.170 29.700 0.007 0.000 0.756 63 E HN 0.523 nan 8.360 nan 0.000 0.477 64 E N -0.135 120.070 120.200 0.008 0.000 2.047 64 E HA -0.075 4.273 4.350 -0.003 0.000 0.191 64 E C 2.215 178.815 176.600 0.001 0.000 0.987 64 E CA 0.963 57.366 56.400 0.004 0.000 0.799 64 E CB -0.102 29.602 29.700 0.007 0.000 0.752 64 E HN 0.452 nan 8.360 nan 0.000 0.449 65 I N 1.623 122.196 120.570 0.005 0.000 2.163 65 I HA -0.298 3.870 4.170 -0.003 0.000 0.243 65 I C 2.414 178.535 176.117 0.007 0.000 1.085 65 I CA 1.447 62.751 61.300 0.007 0.000 1.347 65 I CB -0.876 37.131 38.000 0.013 0.000 1.044 65 I HN 0.130 nan 8.210 nan 0.000 0.408 66 K N 1.334 121.739 120.400 0.007 0.000 2.034 66 K HA -0.242 4.076 4.320 -0.003 0.000 0.214 66 K C 2.101 178.704 176.600 0.005 0.000 1.051 66 K CA 1.951 58.242 56.287 0.007 0.000 0.931 66 K CB -0.030 32.474 32.500 0.006 0.000 0.715 66 K HN 0.268 nan 8.250 nan 0.000 0.446 67 K N -0.064 120.337 120.400 0.002 0.000 2.148 67 K HA -0.090 4.228 4.320 -0.003 0.000 0.204 67 K C 2.135 178.731 176.600 -0.005 0.000 1.050 67 K CA 1.470 57.756 56.287 -0.002 0.000 0.942 67 K CB -0.049 32.450 32.500 -0.002 0.000 0.724 67 K HN 0.175 nan 8.250 nan 0.000 0.446 68 M N 0.281 119.877 119.600 -0.007 0.000 2.132 68 M HA -0.130 4.348 4.480 -0.003 0.000 0.263 68 M C 1.948 178.247 176.300 -0.002 0.000 1.065 68 M CA 1.277 56.570 55.300 -0.011 0.000 1.122 68 M CB -0.090 32.501 32.600 -0.015 0.000 1.365 68 M HN 0.078 nan 8.290 nan 0.000 0.411 69 I N 0.100 120.674 120.570 0.007 0.000 2.286 69 I HA -0.144 4.024 4.170 -0.003 0.000 0.245 69 I C 2.662 178.786 176.117 0.011 0.000 1.104 69 I CA 1.287 62.597 61.300 0.016 0.000 1.397 69 I CB -1.382 36.630 38.000 0.020 0.000 1.072 69 I HN 0.207 nan 8.210 nan 0.000 0.417 70 A N 0.610 123.434 122.820 0.006 0.000 1.972 70 A HA -0.274 4.044 4.320 -0.003 0.000 0.219 70 A C 2.065 179.648 177.584 -0.002 0.000 1.169 70 A CA 2.205 54.244 52.037 0.003 0.000 0.635 70 A CB -0.680 18.321 19.000 0.002 0.000 0.810 70 A HN 0.440 nan 8.150 nan 0.000 0.446 71 D N -0.665 119.732 120.400 -0.006 0.000 2.149 71 D HA -0.094 4.544 4.640 -0.003 0.000 0.201 71 D C 1.603 177.894 176.300 -0.015 0.000 0.972 71 D CA 1.114 55.106 54.000 -0.013 0.000 0.835 71 D CB -0.029 40.760 40.800 -0.018 0.000 0.966 71 D HN 0.284 nan 8.370 nan 0.000 0.476 72 I N 0.408 120.972 120.570 -0.009 0.000 2.731 72 I HA 0.033 4.201 4.170 -0.003 0.000 0.260 72 I C 0.465 176.583 176.117 0.002 0.000 1.138 72 I CA 0.248 61.543 61.300 -0.009 0.000 1.461 72 I CB -1.363 36.637 38.000 0.001 0.000 1.128 72 I HN 0.046 nan 8.210 nan 0.000 0.438 73 D N 2.374 122.782 120.400 0.014 0.000 2.412 73 D HA -0.047 4.592 4.640 -0.003 0.000 0.257 73 D C 1.027 177.330 176.300 0.005 0.000 1.217 73 D CA 0.511 54.521 54.000 0.017 0.000 0.897 73 D CB 0.752 41.566 40.800 0.023 0.000 1.132 73 D HN -0.091 nan 8.370 nan 0.000 0.493 74 K N 2.729 123.129 120.400 0.000 0.000 2.367 74 K HA 0.021 4.339 4.320 -0.003 0.000 0.195 74 K C 0.649 177.248 176.600 -0.003 0.000 1.060 74 K CA 0.272 56.556 56.287 -0.006 0.000 1.022 74 K CB 0.418 32.909 32.500 -0.015 0.000 0.894 74 K HN 0.621 nan 8.250 nan 0.000 0.540 75 D N -0.427 119.975 120.400 0.002 0.000 2.369 75 D HA 0.065 4.703 4.640 -0.003 0.000 0.211 75 D C 1.062 177.366 176.300 0.007 0.000 1.077 75 D CA 0.613 54.615 54.000 0.004 0.000 0.842 75 D CB 0.312 41.116 40.800 0.005 0.000 0.947 75 D HN 0.177 nan 8.370 nan 0.000 0.509 76 G N 0.881 109.686 108.800 0.008 0.000 2.159 76 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.256 76 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.256 76 G C 1.126 176.033 174.900 0.013 0.000 0.977 76 G CA 0.845 45.951 45.100 0.009 0.000 0.652 76 G HN 0.625 nan 8.290 nan 0.000 0.531 77 S N -0.271 115.440 115.700 0.017 0.000 2.481 77 S HA 0.331 4.799 4.470 -0.003 0.000 0.231 77 S C 2.365 176.978 174.600 0.022 0.000 0.996 77 S CA 1.459 59.672 58.200 0.021 0.000 0.942 77 S CB -0.195 63.022 63.200 0.027 0.000 0.768 77 S HN 2.382 nan 8.310 nan 0.000 0.520 78 G N 1.089 109.902 108.800 0.022 0.000 2.160 78 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.251 78 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.251 78 G C 0.192 175.109 174.900 0.030 0.000 1.008 78 G CA 0.825 45.938 45.100 0.022 0.000 0.724 78 G HN 1.459 nan 8.290 nan 0.000 0.514 79 T N -2.678 111.901 114.554 0.040 0.000 2.812 79 T HA 0.751 5.099 4.350 -0.003 0.000 0.294 79 T C -0.513 174.234 174.700 0.078 0.000 1.159 79 T CA -0.883 61.251 62.100 0.056 0.000 1.008 79 T CB 2.286 71.189 68.868 0.059 0.000 1.289 79 T HN 0.602 nan 8.240 nan 0.000 0.514 80 I N 2.726 123.366 120.570 0.116 0.000 2.362 80 I HA 0.380 4.548 4.170 -0.003 0.000 0.289 80 I C -0.427 175.848 176.117 0.262 0.000 0.994 80 I CA -0.672 60.728 61.300 0.166 0.000 1.158 80 I CB 1.454 39.569 38.000 0.193 0.000 1.315 80 I HN 0.816 nan 8.210 nan 0.000 0.451 81 D N 4.866 125.367 120.400 0.169 0.000 2.388 81 D HA 0.060 4.698 4.640 -0.003 0.000 0.254 81 D C 0.865 177.132 176.300 -0.055 0.000 1.111 81 D CA -0.553 53.533 54.000 0.144 0.000 0.993 81 D CB 0.652 41.500 40.800 0.081 0.000 1.118 81 D HN 0.403 nan 8.370 nan 0.000 0.502 82 F N 0.405 120.049 119.950 -0.509 0.000 2.154 82 F HA -0.139 4.385 4.527 -0.003 0.000 0.301 82 F C 1.765 177.384 175.800 -0.301 0.000 1.087 82 F CA 1.693 59.186 58.000 -0.846 0.000 1.274 82 F CB -0.152 38.367 39.000 -0.802 0.000 1.009 82 F HN 0.375 nan 8.300 nan 0.000 0.485 83 E N 0.144 120.123 120.200 -0.368 0.000 2.204 83 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 83 E C 2.020 178.460 176.600 -0.268 0.000 0.989 83 E CA 1.481 57.664 56.400 -0.362 0.000 0.824 83 E CB -0.185 29.419 29.700 -0.159 0.000 0.756 83 E HN 0.573 nan 8.360 nan 0.000 0.477 84 E N -0.528 119.582 120.200 -0.151 0.000 2.122 84 E HA -0.069 4.280 4.350 -0.003 0.000 0.190 84 E C 1.552 178.112 176.600 -0.067 0.000 0.977 84 E CA 0.328 56.679 56.400 -0.081 0.000 0.820 84 E CB -0.130 29.563 29.700 -0.012 0.000 0.770 84 E HN 0.168 nan 8.360 nan 0.000 0.462 85 F N 1.634 121.462 119.950 -0.204 0.000 2.046 85 F HA -0.255 4.270 4.527 -0.003 0.000 0.297 85 F C 2.116 177.752 175.800 -0.274 0.000 1.123 85 F CA 1.223 59.121 58.000 -0.170 0.000 1.199 85 F CB -0.396 38.576 39.000 -0.046 0.000 0.972 85 F HN 0.005 nan 8.300 nan 0.000 0.474 86 L N 0.672 121.673 121.223 -0.369 0.000 2.034 86 L HA -0.312 4.027 4.340 -0.003 0.000 0.217 86 L C 2.404 179.075 176.870 -0.331 0.000 1.077 86 L CA 2.301 56.851 54.840 -0.484 0.000 0.769 86 L CB -1.163 40.429 42.059 -0.778 0.000 0.890 86 L HN 0.323 nan 8.230 nan 0.000 0.435 87 Q N -1.074 118.564 119.800 -0.270 0.000 2.084 87 Q HA -0.247 4.091 4.340 -0.003 0.000 0.202 87 Q C 2.292 178.175 176.000 -0.195 0.000 0.978 87 Q CA 2.419 58.106 55.803 -0.192 0.000 0.844 87 Q CB -0.400 28.252 28.738 -0.144 0.000 0.898 87 Q HN 0.635 nan 8.270 nan 0.000 0.426 88 M N -1.274 118.186 119.600 -0.234 0.000 2.117 88 M HA -0.147 4.331 4.480 -0.003 0.000 0.262 88 M C 0.811 176.944 176.300 -0.279 0.000 1.065 88 M CA 1.353 56.510 55.300 -0.238 0.000 1.114 88 M CB 0.076 32.521 32.600 -0.259 0.000 1.361 88 M HN 0.225 nan 8.290 nan 0.000 0.408 89 M N 0.359 119.722 119.600 -0.395 0.000 2.618 89 M HA 0.054 4.532 4.480 -0.003 0.000 0.240 89 M C 1.249 177.429 176.300 -0.201 0.000 1.123 89 M CA 0.832 55.924 55.300 -0.348 0.000 1.060 89 M CB -1.066 31.233 32.600 -0.502 0.000 1.535 89 M HN 0.397 nan 8.290 nan 0.000 0.507 90 T N -2.675 111.776 114.554 -0.172 0.000 3.296 90 T HA 0.623 4.971 4.350 -0.003 0.000 0.285 90 T C 0.361 175.007 174.700 -0.089 0.000 1.014 90 T CA -0.427 61.606 62.100 -0.112 0.000 0.920 90 T CB -0.022 68.784 68.868 -0.104 0.000 1.143 90 T HN 0.156 nan 8.240 nan 0.000 0.522 91 A N 1.633 124.398 122.820 -0.092 0.000 2.354 91 A HA 0.529 4.848 4.320 -0.003 0.000 0.269 91 A C 0.517 178.071 177.584 -0.049 0.000 1.109 91 A CA -0.718 51.277 52.037 -0.071 0.000 0.800 91 A CB 0.325 19.280 19.000 -0.075 0.000 1.045 91 A HN 0.566 nan 8.150 nan 0.000 0.489 92 K N 1.551 121.929 120.400 -0.038 0.000 2.511 92 K HA 0.093 4.412 4.320 -0.003 0.000 0.277 92 K C -0.475 176.113 176.600 -0.020 0.000 1.025 92 K CA 0.916 57.188 56.287 -0.025 0.000 1.112 92 K CB -0.034 32.454 32.500 -0.021 0.000 0.859 92 K HN 0.733 nan 8.250 nan 0.000 0.485 93 M N 3.464 123.057 119.600 -0.012 0.000 2.386 93 M HA 0.332 4.810 4.480 -0.003 0.000 0.293 93 M C -0.271 176.032 176.300 0.006 0.000 1.120 93 M CA -0.511 54.787 55.300 -0.003 0.000 0.909 93 M CB 1.972 34.571 32.600 -0.002 0.000 1.661 93 M HN 0.742 nan 8.290 nan 0.000 0.452 94 G N 1.628 110.434 108.800 0.011 0.000 2.606 94 G HA2 0.182 4.140 3.960 -0.003 0.000 0.252 94 G HA3 0.182 4.140 3.960 -0.003 0.000 0.252 94 G C 0.180 175.097 174.900 0.028 0.000 1.206 94 G CA -0.272 44.838 45.100 0.016 0.000 0.861 94 G HN 0.948 nan 8.290 nan 0.000 0.561 95 E N -0.331 119.888 120.200 0.031 0.000 2.118 95 E HA -0.176 4.173 4.350 -0.003 0.000 0.195 95 E C 2.425 179.060 176.600 0.057 0.000 0.992 95 E CA 0.833 57.261 56.400 0.047 0.000 0.804 95 E CB 0.048 29.771 29.700 0.039 0.000 0.741 95 E HN 0.544 nan 8.360 nan 0.000 0.458 96 R N 0.746 121.271 120.500 0.042 0.000 2.081 96 R HA -0.159 4.179 4.340 -0.003 0.000 0.235 96 R C 1.374 177.708 176.300 0.057 0.000 1.131 96 R CA 1.688 57.815 56.100 0.044 0.000 0.960 96 R CB 0.106 30.423 30.300 0.028 0.000 0.856 96 R HN 0.084 nan 8.270 nan 0.000 0.436 97 D N -0.477 119.952 120.400 0.048 0.000 2.194 97 D HA -0.019 4.619 4.640 -0.003 0.000 0.204 97 D C 1.873 178.210 176.300 0.062 0.000 0.964 97 D CA 0.907 54.938 54.000 0.050 0.000 0.846 97 D CB 0.041 40.861 40.800 0.034 0.000 0.962 97 D HN 0.137 nan 8.370 nan 0.000 0.490 98 S N 0.605 116.343 115.700 0.062 0.000 2.368 98 S HA -0.172 4.296 4.470 -0.003 0.000 0.225 98 S C 1.910 176.570 174.600 0.100 0.000 1.030 98 S CA 0.822 59.062 58.200 0.066 0.000 0.999 98 S CB 0.019 63.257 63.200 0.062 0.000 0.844 98 S HN 0.237 nan 8.310 nan 0.000 0.459 99 R N 1.035 121.629 120.500 0.156 0.000 2.075 99 R HA -0.078 4.260 4.340 -0.003 0.000 0.232 99 R C 2.220 178.654 176.300 0.222 0.000 1.126 99 R CA 1.280 57.544 56.100 0.272 0.000 0.963 99 R CB -0.152 30.314 30.300 0.278 0.000 0.858 99 R HN 0.149 nan 8.270 nan 0.000 0.435 100 E N 0.773 121.062 120.200 0.147 0.000 2.150 100 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 100 E C 1.548 178.223 176.600 0.125 0.000 0.985 100 E CA 1.238 57.715 56.400 0.129 0.000 0.814 100 E CB 0.006 29.762 29.700 0.093 0.000 0.752 100 E HN 0.372 nan 8.360 nan 0.000 0.466 101 E N -0.400 119.863 120.200 0.106 0.000 2.077 101 E HA -0.160 4.188 4.350 -0.003 0.000 0.193 101 E C 2.055 178.728 176.600 0.123 0.000 0.989 101 E CA 1.075 57.537 56.400 0.104 0.000 0.800 101 E CB -0.090 29.654 29.700 0.074 0.000 0.746 101 E HN 0.279 nan 8.360 nan 0.000 0.452 102 I N 0.439 121.056 120.570 0.078 0.000 2.252 102 I HA -0.289 3.879 4.170 -0.003 0.000 0.245 102 I C 2.389 178.610 176.117 0.172 0.000 1.102 102 I CA 0.741 62.067 61.300 0.043 0.000 1.385 102 I CB -0.138 37.611 38.000 -0.418 0.000 1.064 102 I HN 0.210 nan 8.210 nan 0.000 0.414 103 M N 0.298 120.011 119.600 0.188 0.000 2.117 103 M HA -0.191 4.287 4.480 -0.003 0.000 0.262 103 M C 2.227 178.651 176.300 0.206 0.000 1.065 103 M CA 1.711 57.147 55.300 0.227 0.000 1.114 103 M CB -1.085 31.647 32.600 0.219 0.000 1.361 103 M HN 0.135 nan 8.290 nan 0.000 0.408 104 K N -0.299 120.206 120.400 0.177 0.000 2.097 104 K HA -0.080 4.238 4.320 -0.003 0.000 0.206 104 K C 2.027 178.738 176.600 0.185 0.000 1.049 104 K CA 1.440 57.824 56.287 0.162 0.000 0.933 104 K CB -0.191 32.401 32.500 0.152 0.000 0.717 104 K HN 0.309 nan 8.250 nan 0.000 0.442 105 A N 0.880 123.844 122.820 0.240 0.000 1.898 105 A HA -0.166 4.152 4.320 -0.003 0.000 0.216 105 A C 1.961 179.709 177.584 0.273 0.000 1.181 105 A CA 1.050 53.282 52.037 0.325 0.000 0.620 105 A CB -0.640 18.641 19.000 0.468 0.000 0.819 105 A HN 0.307 nan 8.150 nan 0.000 0.442 106 F N 0.588 120.466 119.950 -0.121 0.000 2.069 106 F HA -0.176 4.349 4.527 -0.002 0.000 0.298 106 F C 2.488 178.213 175.800 -0.125 0.000 1.113 106 F CA 2.020 59.740 58.000 -0.467 0.000 1.214 106 F CB -0.214 38.469 39.000 -0.528 0.000 0.978 106 F HN 0.097 nan 8.300 nan 0.000 0.474 107 R N -0.050 120.521 120.500 0.118 0.000 2.105 107 R HA -0.185 4.153 4.340 -0.003 0.000 0.239 107 R C 2.292 178.570 176.300 -0.038 0.000 1.135 107 R CA 1.637 57.765 56.100 0.047 0.000 0.967 107 R CB -0.747 29.606 30.300 0.089 0.000 0.861 107 R HN 0.399 nan 8.270 nan 0.000 0.442 108 L N -0.106 121.105 121.223 -0.020 0.000 2.093 108 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 108 L C 1.804 178.565 176.870 -0.181 0.000 1.085 108 L CA 1.359 56.131 54.840 -0.113 0.000 0.755 108 L CB -0.198 41.791 42.059 -0.116 0.000 0.904 108 L HN 0.019 nan 8.230 nan 0.000 0.435 109 F N 0.110 119.918 119.950 -0.236 0.000 2.126 109 F HA -0.225 4.301 4.527 -0.002 0.000 0.299 109 F C 1.379 177.004 175.800 -0.292 0.000 1.096 109 F CA 1.600 59.432 58.000 -0.280 0.000 1.255 109 F CB -0.314 38.446 39.000 -0.401 0.000 0.997 109 F HN 0.177 nan 8.300 nan 0.000 0.479 110 D N 0.182 120.481 120.400 -0.169 0.000 2.767 110 D HA 0.016 4.655 4.640 -0.003 0.000 0.241 110 D C 0.855 177.095 176.300 -0.101 0.000 1.187 110 D CA -0.064 53.829 54.000 -0.178 0.000 0.999 110 D CB -0.456 40.177 40.800 -0.278 0.000 1.042 110 D HN 0.241 nan 8.370 nan 0.000 0.510 111 D N 0.441 120.785 120.400 -0.093 0.000 2.348 111 D HA -0.170 4.468 4.640 -0.003 0.000 0.216 111 D C 0.689 176.958 176.300 -0.051 0.000 0.970 111 D CA 0.409 54.362 54.000 -0.079 0.000 0.889 111 D CB 0.012 40.755 40.800 -0.095 0.000 0.912 111 D HN 0.417 nan 8.370 nan 0.000 0.524 112 D N 0.257 120.632 120.400 -0.041 0.000 2.349 112 D HA -0.054 4.584 4.640 -0.003 0.000 0.214 112 D C -0.009 176.285 176.300 -0.010 0.000 1.063 112 D CA -0.155 53.832 54.000 -0.022 0.000 0.847 112 D CB -0.645 40.147 40.800 -0.014 0.000 0.933 112 D HN 0.336 nan 8.370 nan 0.000 0.513 113 E N -0.303 119.889 120.200 -0.012 0.000 2.389 113 E HA -0.225 4.123 4.350 -0.003 0.000 0.243 113 E C 0.276 176.894 176.600 0.030 0.000 1.154 113 E CA 0.909 57.316 56.400 0.012 0.000 0.723 113 E CB -2.460 27.247 29.700 0.012 0.000 1.261 113 E HN 0.607 nan 8.360 nan 0.000 0.390 114 T N -3.558 111.014 114.554 0.030 0.000 3.081 114 T HA 0.329 4.677 4.350 -0.003 0.000 0.250 114 T C 1.543 176.292 174.700 0.082 0.000 1.100 114 T CA 0.575 62.703 62.100 0.046 0.000 1.038 114 T CB 0.727 69.616 68.868 0.035 0.000 0.962 114 T HN 0.860 nan 8.240 nan 0.000 0.516 115 G N 1.313 110.188 108.800 0.125 0.000 2.148 115 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.254 115 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.254 115 G C -0.115 174.977 174.900 0.320 0.000 0.981 115 G CA 0.202 45.445 45.100 0.238 0.000 0.670 115 G HN 0.657 nan 8.290 nan 0.000 0.528 116 K N -0.481 120.033 120.400 0.189 0.000 2.469 116 K HA 0.575 4.893 4.320 -0.003 0.000 0.254 116 K C -0.404 176.179 176.600 -0.029 0.000 0.939 116 K CA -0.972 55.420 56.287 0.176 0.000 0.812 116 K CB 2.292 34.863 32.500 0.118 0.000 1.301 116 K HN 0.126 nan 8.250 nan 0.000 0.433 117 I N 2.398 122.920 120.570 -0.080 0.000 2.325 117 I HA 0.052 4.220 4.170 -0.003 0.000 0.291 117 I C 0.746 176.859 176.117 -0.007 0.000 1.019 117 I CA -0.044 61.162 61.300 -0.157 0.000 1.302 117 I CB 1.208 39.036 38.000 -0.286 0.000 1.401 117 I HN 0.606 nan 8.210 nan 0.000 0.485 118 S N 5.370 121.080 115.700 0.016 0.000 2.722 118 S HA 0.333 4.801 4.470 -0.003 0.000 0.292 118 S C 0.824 175.493 174.600 0.115 0.000 1.135 118 S CA -0.679 57.569 58.200 0.081 0.000 1.003 118 S CB 1.277 64.526 63.200 0.080 0.000 1.067 118 S HN 0.604 nan 8.310 nan 0.000 0.546 119 F N 1.564 121.526 119.950 0.020 0.000 2.063 119 F HA -0.157 4.368 4.527 -0.003 0.000 0.298 119 F C 2.499 178.314 175.800 0.025 0.000 1.109 119 F CA 2.363 60.379 58.000 0.025 0.000 1.212 119 F CB -0.285 38.726 39.000 0.018 0.000 0.973 119 F HN 0.790 nan 8.300 nan 0.000 0.480 120 K N 0.238 120.734 120.400 0.161 0.000 2.020 120 K HA -0.258 4.060 4.320 -0.003 0.000 0.212 120 K C 1.968 178.530 176.600 -0.064 0.000 1.050 120 K CA 1.917 58.231 56.287 0.045 0.000 0.929 120 K CB -0.347 32.209 32.500 0.092 0.000 0.714 120 K HN 0.316 nan 8.250 nan 0.000 0.443 121 N N 1.232 119.916 118.700 -0.026 0.000 2.025 121 N HA -0.214 4.524 4.740 -0.003 0.000 0.194 121 N C 1.864 177.368 175.510 -0.010 0.000 1.044 121 N CA 1.214 54.249 53.050 -0.024 0.000 0.851 121 N CB -0.603 37.887 38.487 0.005 0.000 1.036 121 N HN 0.142 nan 8.380 nan 0.000 0.422 122 L N 1.844 123.076 121.223 0.014 0.000 2.013 122 L HA -0.162 4.176 4.340 -0.003 0.000 0.212 122 L C 2.244 179.044 176.870 -0.117 0.000 1.073 122 L CA 1.822 56.691 54.840 0.048 0.000 0.753 122 L CB -0.594 41.457 42.059 -0.013 0.000 0.890 122 L HN 0.107 nan 8.230 nan 0.000 0.432 123 K N -0.999 119.205 120.400 -0.326 0.000 2.147 123 K HA -0.217 4.101 4.320 -0.003 0.000 0.205 123 K C 2.384 178.871 176.600 -0.188 0.000 1.049 123 K CA 1.249 57.331 56.287 -0.342 0.000 0.936 123 K CB -0.152 32.016 32.500 -0.552 0.000 0.722 123 K HN 0.281 nan 8.250 nan 0.000 0.446 124 R N 0.128 120.535 120.500 -0.155 0.000 2.061 124 R HA -0.111 4.227 4.340 -0.003 0.000 0.230 124 R C 2.011 178.218 176.300 -0.155 0.000 1.140 124 R CA 1.824 57.843 56.100 -0.134 0.000 0.940 124 R CB -0.348 29.878 30.300 -0.123 0.000 0.839 124 R HN 0.070 nan 8.270 nan 0.000 0.429 125 V N 1.364 121.156 119.914 -0.203 0.000 2.332 125 V HA -0.248 3.870 4.120 -0.003 0.000 0.248 125 V C 2.543 178.536 176.094 -0.168 0.000 1.055 125 V CA 1.927 64.064 62.300 -0.272 0.000 1.038 125 V CB -0.881 30.593 31.823 -0.581 0.000 0.651 125 V HN 0.548 nan 8.190 nan 0.000 0.450 126 A N -0.115 122.643 122.820 -0.104 0.000 1.908 126 A HA -0.289 4.029 4.320 -0.003 0.000 0.218 126 A C 2.356 179.892 177.584 -0.081 0.000 1.181 126 A CA 2.312 54.310 52.037 -0.066 0.000 0.627 126 A CB -0.482 18.489 19.000 -0.048 0.000 0.818 126 A HN 0.555 nan 8.150 nan 0.000 0.445 127 K N -0.164 120.179 120.400 -0.094 0.000 2.057 127 K HA -0.161 4.157 4.320 -0.003 0.000 0.206 127 K C 1.868 178.412 176.600 -0.093 0.000 1.050 127 K CA 1.518 57.754 56.287 -0.084 0.000 0.935 127 K CB -0.214 32.238 32.500 -0.080 0.000 0.715 127 K HN 0.597 nan 8.250 nan 0.000 0.439 128 E N 0.313 120.446 120.200 -0.112 0.000 2.171 128 E HA -0.198 4.151 4.350 -0.003 0.000 0.197 128 E C 1.471 177.993 176.600 -0.131 0.000 0.997 128 E CA 1.127 57.455 56.400 -0.121 0.000 0.810 128 E CB -0.034 29.581 29.700 -0.143 0.000 0.738 128 E HN 0.343 nan 8.360 nan 0.000 0.467 129 L N -0.328 120.815 121.223 -0.133 0.000 2.653 129 L HA 0.205 4.543 4.340 -0.003 0.000 0.231 129 L C 0.997 177.793 176.870 -0.122 0.000 1.153 129 L CA 0.005 54.755 54.840 -0.151 0.000 0.933 129 L CB 0.337 42.315 42.059 -0.134 0.000 1.175 129 L HN 0.148 nan 8.230 nan 0.000 0.473 130 G N 0.598 109.339 108.800 -0.099 0.000 2.273 130 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.280 130 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.280 130 G C 0.634 175.498 174.900 -0.060 0.000 1.047 130 G CA 0.474 45.528 45.100 -0.078 0.000 0.869 130 G HN 0.529 nan 8.290 nan 0.000 0.502 131 E N -0.002 120.167 120.200 -0.052 0.000 2.435 131 E HA -0.008 4.341 4.350 -0.003 0.000 0.195 131 E C 0.976 177.561 176.600 -0.024 0.000 1.029 131 E CA 0.030 56.410 56.400 -0.032 0.000 0.865 131 E CB -0.030 29.657 29.700 -0.022 0.000 0.833 131 E HN 0.542 nan 8.360 nan 0.000 0.510 132 N N 0.999 119.682 118.700 -0.029 0.000 2.614 132 N HA -0.207 4.531 4.740 -0.003 0.000 0.276 132 N C -0.976 174.528 175.510 -0.010 0.000 1.119 132 N CA 1.106 54.144 53.050 -0.020 0.000 0.742 132 N CB -0.767 37.710 38.487 -0.017 0.000 0.900 132 N HN 0.252 nan 8.380 nan 0.000 0.549 133 M N 0.418 120.011 119.600 -0.010 0.000 2.253 133 M HA 0.169 4.647 4.480 -0.003 0.000 0.314 133 M C 0.654 176.963 176.300 0.016 0.000 1.019 133 M CA -0.379 54.922 55.300 0.001 0.000 0.932 133 M CB 2.216 34.813 32.600 -0.005 0.000 1.606 133 M HN 0.155 nan 8.290 nan 0.000 0.430 134 T N 0.147 114.721 114.554 0.034 0.000 2.828 134 T HA 0.098 4.446 4.350 -0.003 0.000 0.290 134 T C 0.730 175.491 174.700 0.102 0.000 1.019 134 T CA -0.320 61.815 62.100 0.059 0.000 1.031 134 T CB 0.547 69.444 68.868 0.048 0.000 1.001 134 T HN 0.640 nan 8.240 nan 0.000 0.531 135 D N 1.837 122.328 120.400 0.152 0.000 2.348 135 D HA 0.003 4.641 4.640 -0.003 0.000 0.216 135 D C 1.671 178.102 176.300 0.218 0.000 0.970 135 D CA 0.730 54.900 54.000 0.284 0.000 0.889 135 D CB 0.125 41.093 40.800 0.279 0.000 0.912 135 D HN 0.565 nan 8.370 nan 0.000 0.524 136 E N 0.896 121.168 120.200 0.120 0.000 2.051 136 E HA -0.079 4.269 4.350 -0.003 0.000 0.189 136 E C 1.937 178.593 176.600 0.093 0.000 0.979 136 E CA 0.709 57.161 56.400 0.086 0.000 0.803 136 E CB -0.104 29.626 29.700 0.050 0.000 0.761 136 E HN 0.413 nan 8.360 nan 0.000 0.451 137 E N 0.574 120.823 120.200 0.082 0.000 2.110 137 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 137 E C 2.099 178.750 176.600 0.086 0.000 0.988 137 E CA 0.756 57.197 56.400 0.067 0.000 0.804 137 E CB -0.218 29.511 29.700 0.048 0.000 0.745 137 E HN 0.169 nan 8.360 nan 0.000 0.458 138 L N 0.749 122.042 121.223 0.117 0.000 2.017 138 L HA -0.239 4.099 4.340 -0.003 0.000 0.208 138 L C 2.803 179.809 176.870 0.227 0.000 1.073 138 L CA 1.379 56.293 54.840 0.124 0.000 0.745 138 L CB -0.209 41.874 42.059 0.041 0.000 0.894 138 L HN 0.128 nan 8.230 nan 0.000 0.432 139 Q N 0.295 120.282 119.800 0.311 0.000 2.124 139 Q HA -0.212 4.126 4.340 -0.003 0.000 0.202 139 Q C 2.158 178.236 176.000 0.130 0.000 0.977 139 Q CA 2.144 58.090 55.803 0.238 0.000 0.850 139 Q CB -0.124 28.683 28.738 0.115 0.000 0.901 139 Q HN 0.499 nan 8.270 nan 0.000 0.429 140 E N 0.069 120.328 120.200 0.099 0.000 2.204 140 E HA -0.124 4.224 4.350 -0.003 0.000 0.194 140 E C 1.726 178.361 176.600 0.058 0.000 0.989 140 E CA 1.432 57.870 56.400 0.064 0.000 0.824 140 E CB -0.672 29.058 29.700 0.050 0.000 0.756 140 E HN 0.589 nan 8.360 nan 0.000 0.477 141 M N -0.321 119.321 119.600 0.070 0.000 2.200 141 M HA 0.002 4.480 4.480 -0.003 0.000 0.265 141 M C 2.230 178.564 176.300 0.058 0.000 1.066 141 M CA 1.078 56.410 55.300 0.054 0.000 1.127 141 M CB -0.158 32.474 32.600 0.053 0.000 1.379 141 M HN 0.269 nan 8.290 nan 0.000 0.420 142 I N 0.566 121.189 120.570 0.089 0.000 2.233 142 I HA -0.237 3.931 4.170 -0.003 0.000 0.243 142 I C 1.710 177.867 176.117 0.066 0.000 1.093 142 I CA 1.591 62.946 61.300 0.092 0.000 1.380 142 I CB -1.414 36.674 38.000 0.147 0.000 1.067 142 I HN 0.233 nan 8.210 nan 0.000 0.413 143 D N 0.678 121.113 120.400 0.059 0.000 2.149 143 D HA -0.229 4.409 4.640 -0.003 0.000 0.198 143 D C 2.115 178.432 176.300 0.029 0.000 0.990 143 D CA 1.139 55.162 54.000 0.039 0.000 0.839 143 D CB -0.183 40.636 40.800 0.033 0.000 0.948 143 D HN 0.459 nan 8.370 nan 0.000 0.460 144 E N -0.040 120.177 120.200 0.028 0.000 2.112 144 E HA -0.049 4.299 4.350 -0.003 0.000 0.190 144 E C 1.803 178.410 176.600 0.012 0.000 0.979 144 E CA 0.799 57.209 56.400 0.017 0.000 0.814 144 E CB 0.090 29.799 29.700 0.014 0.000 0.762 144 E HN 0.195 nan 8.360 nan 0.000 0.460 145 A N 0.761 123.592 122.820 0.019 0.000 2.030 145 A HA -0.054 4.264 4.320 -0.003 0.000 0.215 145 A C 1.023 178.625 177.584 0.029 0.000 1.164 145 A CA 0.424 52.471 52.037 0.018 0.000 0.697 145 A CB -0.043 18.972 19.000 0.024 0.000 0.827 145 A HN 0.176 nan 8.150 nan 0.000 0.457 146 D N 0.607 121.028 120.400 0.035 0.000 2.441 146 D HA 0.347 4.985 4.640 -0.003 0.000 0.243 146 D C 1.161 177.473 176.300 0.020 0.000 1.257 146 D CA 0.596 54.616 54.000 0.034 0.000 1.027 146 D CB 0.193 41.016 40.800 0.040 0.000 1.084 146 D HN 0.277 nan 8.370 nan 0.000 0.514 147 R N 2.513 123.020 120.500 0.012 0.000 2.317 147 R HA 0.062 4.400 4.340 -0.003 0.000 0.208 147 R C 0.964 177.266 176.300 0.003 0.000 0.914 147 R CA 0.969 57.071 56.100 0.004 0.000 1.060 147 R CB -0.502 29.795 30.300 -0.004 0.000 1.015 147 R HN 0.536 nan 8.270 nan 0.000 0.498 148 D N -3.629 116.775 120.400 0.006 0.000 2.479 148 D HA 0.142 4.780 4.640 -0.003 0.000 0.221 148 D C 1.054 177.361 176.300 0.010 0.000 1.104 148 D CA 0.643 54.647 54.000 0.006 0.000 0.849 148 D CB 0.033 40.836 40.800 0.004 0.000 1.072 148 D HN 0.592 nan 8.370 nan 0.000 0.502 149 G N 1.998 110.806 108.800 0.014 0.000 2.204 149 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.244 149 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.244 149 G C 0.278 175.188 174.900 0.016 0.000 1.062 149 G CA 0.402 45.511 45.100 0.014 0.000 0.798 149 G HN 0.520 nan 8.290 nan 0.000 0.496 150 D N -0.757 119.656 120.400 0.021 0.000 2.349 150 D HA 0.367 5.005 4.640 -0.003 0.000 0.214 150 D C 1.809 178.125 176.300 0.028 0.000 1.063 150 D CA 0.526 54.539 54.000 0.023 0.000 0.847 150 D CB -0.399 40.417 40.800 0.026 0.000 0.933 150 D HN 1.552 nan 8.370 nan 0.000 0.513 151 G N -0.180 108.638 108.800 0.031 0.000 2.179 151 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.260 151 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.260 151 G C 0.022 174.958 174.900 0.061 0.000 0.977 151 G CA 0.326 45.450 45.100 0.039 0.000 0.641 151 G HN 0.490 nan 8.290 nan 0.000 0.533 152 E N -1.401 118.836 120.200 0.062 0.000 2.410 152 E HA 0.627 4.975 4.350 -0.003 0.000 0.269 152 E C -0.820 175.830 176.600 0.084 0.000 0.937 152 E CA -1.007 55.438 56.400 0.076 0.000 0.793 152 E CB 2.655 32.399 29.700 0.072 0.000 1.314 152 E HN 0.124 nan 8.360 nan 0.000 0.447 153 V N 3.112 123.090 119.914 0.107 0.000 2.334 153 V HA 0.173 4.291 4.120 -0.003 0.000 0.281 153 V C -0.243 176.001 176.094 0.250 0.000 1.016 153 V CA -0.890 61.502 62.300 0.153 0.000 0.832 153 V CB 0.484 32.407 31.823 0.167 0.000 0.999 153 V HN 0.621 nan 8.190 nan 0.000 0.439 154 N N 2.965 121.771 118.700 0.177 0.000 2.413 154 N HA 0.197 4.935 4.740 -0.003 0.000 0.266 154 N C 0.836 176.344 175.510 -0.004 0.000 1.238 154 N CA -0.612 52.530 53.050 0.153 0.000 0.972 154 N CB 0.708 39.221 38.487 0.044 0.000 1.210 154 N HN 0.520 nan 8.380 nan 0.000 0.547 155 E N -0.413 119.595 120.200 -0.321 0.000 2.113 155 E HA -0.342 4.006 4.350 -0.003 0.000 0.210 155 E C 1.144 177.534 176.600 -0.351 0.000 1.040 155 E CA 1.952 58.020 56.400 -0.553 0.000 0.847 155 E CB -0.026 29.520 29.700 -0.257 0.000 0.755 155 E HN 0.780 nan 8.360 nan 0.000 0.459 156 E N 0.106 119.926 120.200 -0.633 0.000 2.107 156 E HA -0.191 4.157 4.350 -0.003 0.000 0.191 156 E C 1.875 178.295 176.600 -0.300 0.000 0.982 156 E CA 0.841 56.694 56.400 -0.912 0.000 0.809 156 E CB 0.125 29.251 29.700 -0.957 0.000 0.756 156 E HN 0.321 nan 8.360 nan 0.000 0.459 157 E N 0.034 120.158 120.200 -0.128 0.000 2.058 157 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 157 E C 2.007 178.645 176.600 0.063 0.000 0.997 157 E CA 1.077 57.469 56.400 -0.012 0.000 0.801 157 E CB -0.405 29.314 29.700 0.031 0.000 0.746 157 E HN 0.247 nan 8.360 nan 0.000 0.450 158 F N 1.021 120.965 119.950 -0.010 0.000 2.095 158 F HA -0.225 4.300 4.527 -0.003 0.000 0.298 158 F C 2.061 177.855 175.800 -0.009 0.000 1.104 158 F CA 1.456 59.468 58.000 0.019 0.000 1.232 158 F CB -0.336 38.759 39.000 0.158 0.000 0.987 158 F HN -0.114 nan 8.300 nan 0.000 0.475 159 F N 0.403 120.375 119.950 0.035 0.000 2.202 159 F HA -0.208 4.317 4.527 -0.003 0.000 0.301 159 F C 2.686 178.433 175.800 -0.089 0.000 1.082 159 F CA 1.847 59.835 58.000 -0.019 0.000 1.313 159 F CB -0.416 38.603 39.000 0.031 0.000 1.024 159 F HN -0.082 nan 8.300 nan 0.000 0.495 160 R N 0.680 121.213 120.500 0.056 0.000 2.127 160 R HA -0.072 4.266 4.340 -0.003 0.000 0.217 160 R C 1.916 178.188 176.300 -0.048 0.000 1.074 160 R CA 1.402 57.505 56.100 0.005 0.000 0.991 160 R CB -0.202 30.090 30.300 -0.013 0.000 0.895 160 R HN 0.381 nan 8.270 nan 0.000 0.450 161 I N -1.222 119.284 120.570 -0.107 0.000 3.059 161 I HA 0.023 4.191 4.170 -0.003 0.000 0.270 161 I C 1.303 177.311 176.117 -0.182 0.000 1.238 161 I CA 0.732 61.952 61.300 -0.133 0.000 1.478 161 I CB 0.017 37.938 38.000 -0.132 0.000 1.097 161 I HN -0.008 nan 8.210 nan 0.000 0.455 162 M N 1.341 120.788 119.600 -0.255 0.000 2.505 162 M HA 0.176 4.654 4.480 -0.003 0.000 0.230 162 M C 0.356 176.586 176.300 -0.118 0.000 1.153 162 M CA 0.077 55.232 55.300 -0.241 0.000 0.997 162 M CB -1.094 31.269 32.600 -0.396 0.000 1.606 162 M HN 0.299 nan 8.290 nan 0.000 0.481 163 K N 0.599 120.958 120.400 -0.069 0.000 3.035 163 K HA -0.175 4.144 4.320 -0.003 0.000 0.262 163 K C 0.069 176.681 176.600 0.020 0.000 1.024 163 K CA 0.490 56.767 56.287 -0.016 0.000 0.748 163 K CB -1.231 31.259 32.500 -0.017 0.000 1.247 163 K HN 0.249 nan 8.250 nan 0.000 0.482 164 K N -0.185 120.249 120.400 0.056 0.000 2.676 164 K HA 0.110 4.428 4.320 -0.003 0.000 0.205 164 K C 0.977 177.758 176.600 0.302 0.000 1.084 164 K CA 0.040 56.415 56.287 0.147 0.000 1.057 164 K CB 0.668 33.231 32.500 0.105 0.000 0.791 164 K HN 0.137 nan 8.250 nan 0.000 0.484 165 T N 0.781 115.458 114.554 0.204 0.000 2.680 165 T HA -0.232 4.116 4.350 -0.003 0.000 0.268 165 T C 1.990 176.797 174.700 0.177 0.000 1.033 165 T CA 2.474 64.688 62.100 0.189 0.000 1.152 165 T CB -0.199 68.725 68.868 0.094 0.000 0.859 165 T HN 0.396 nan 8.240 nan 0.000 0.452 166 S N 2.131 117.912 115.700 0.135 0.000 2.400 166 S HA -0.008 4.460 4.470 -0.003 0.000 0.232 166 S C 2.035 176.685 174.600 0.083 0.000 1.025 166 S CA 0.824 59.078 58.200 0.089 0.000 0.993 166 S CB -0.814 62.427 63.200 0.069 0.000 0.808 166 S HN 0.444 nan 8.310 nan 0.000 0.478 167 L N -0.434 120.891 121.223 0.171 0.000 2.201 167 L HA 0.159 4.497 4.340 -0.003 0.000 0.212 167 L C 1.465 178.281 176.870 -0.090 0.000 1.105 167 L CA 0.579 55.531 54.840 0.187 0.000 0.775 167 L CB -0.446 41.901 42.059 0.480 0.000 0.913 167 L HN 0.308 nan 8.230 nan 0.000 0.440 168 F N 0.000 119.684 119.950 -0.443 0.000 2.286 168 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 168 F CA 0.000 57.513 58.000 -0.812 0.000 1.383 168 F CB 0.000 38.498 39.000 -0.837 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574