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 1t8b_1_A DATA FIRST_RESID 7 DATA SEQUENCE MKLFKELEET KEQVIKMAKL VQEAIDKATE ALNKQNVELA EEVIKGDDTI DATA SEQUENCE DLLEVDIERR CIRMIALYQP EAGDLRMIMG IYKIVSDLER MGDEAENIAE DATA SEQUENCE RAILLAEEPP LKPYVNINFM SEIVKEMVND SVISFIQQDT LLAKKVIEKD DATA SEQUENCE DTVDELYHQL ERELMTYVLE DPRNIKRAMH LSFVARHYER IADHAENVAE DATA SEQUENCE AAIYLSEG 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.335 176.300 0.058 0.000 1.140 7 M CA 0.000 55.324 55.300 0.039 0.000 0.988 7 M CB 0.000 32.623 32.600 0.039 0.000 1.302 8 K N 1.278 121.747 120.400 0.115 0.000 2.442 8 K HA -0.086 4.239 4.320 0.008 0.000 0.199 8 K C 1.395 177.986 176.600 -0.014 0.000 1.044 8 K CA 1.364 57.751 56.287 0.165 0.000 0.941 8 K CB -0.189 32.531 32.500 0.365 0.000 0.759 8 K HN 0.403 nan 8.250 nan 0.000 0.472 9 L N -0.739 120.307 121.223 -0.295 0.000 2.354 9 L HA 0.184 4.528 4.340 0.008 0.000 0.212 9 L C 1.929 178.637 176.870 -0.271 0.000 1.091 9 L CA 0.568 54.956 54.840 -0.754 0.000 0.828 9 L CB -0.153 41.373 42.059 -0.887 0.000 0.973 9 L HN 0.003 nan 8.230 nan 0.000 0.461 10 F N 0.846 120.672 119.950 -0.207 0.000 2.102 10 F HA -0.158 4.374 4.527 0.009 0.000 0.298 10 F C 2.275 178.023 175.800 -0.087 0.000 1.105 10 F CA 1.655 59.583 58.000 -0.120 0.000 1.239 10 F CB -0.151 38.804 39.000 -0.075 0.000 0.991 10 F HN -0.016 nan 8.300 nan 0.000 0.474 11 K N 0.267 120.701 120.400 0.058 0.000 2.001 11 K HA -0.232 4.092 4.320 0.008 0.000 0.214 11 K C 1.938 178.484 176.600 -0.089 0.000 1.050 11 K CA 1.961 58.246 56.287 -0.004 0.000 0.934 11 K CB -0.771 31.758 32.500 0.048 0.000 0.718 11 K HN 0.383 nan 8.250 nan 0.000 0.443 12 E N 0.825 120.975 120.200 -0.083 0.000 2.086 12 E HA -0.222 4.132 4.350 0.008 0.000 0.200 12 E C 2.108 178.638 176.600 -0.117 0.000 1.012 12 E CA 1.092 57.448 56.400 -0.073 0.000 0.812 12 E CB -0.256 29.405 29.700 -0.065 0.000 0.743 12 E HN 0.121 nan 8.360 nan 0.000 0.453 13 L N 1.416 122.518 121.223 -0.202 0.000 2.156 13 L HA -0.107 4.237 4.340 0.008 0.000 0.208 13 L C 1.956 178.669 176.870 -0.263 0.000 1.095 13 L CA 1.617 56.326 54.840 -0.218 0.000 0.770 13 L CB -0.182 41.721 42.059 -0.260 0.000 0.914 13 L HN -0.100 nan 8.230 nan 0.000 0.439 14 E N 0.089 120.066 120.200 -0.372 0.000 2.152 14 E HA -0.166 4.189 4.350 0.008 0.000 0.192 14 E C 2.019 178.518 176.600 -0.169 0.000 0.983 14 E CA 1.228 57.416 56.400 -0.353 0.000 0.818 14 E CB -0.084 29.339 29.700 -0.462 0.000 0.758 14 E HN 0.759 nan 8.360 nan 0.000 0.467 15 E N 0.053 120.180 120.200 -0.120 0.000 2.076 15 E HA -0.076 4.278 4.350 0.008 0.000 0.190 15 E C 1.842 178.411 176.600 -0.052 0.000 0.979 15 E CA 1.252 57.613 56.400 -0.064 0.000 0.807 15 E CB -0.615 29.061 29.700 -0.040 0.000 0.761 15 E HN -0.029 nan 8.360 nan 0.000 0.454 16 T N 1.579 116.100 114.554 -0.055 0.000 2.685 16 T HA -0.193 4.162 4.350 0.008 0.000 0.268 16 T C 1.745 176.428 174.700 -0.027 0.000 1.034 16 T CA 2.050 64.131 62.100 -0.032 0.000 1.149 16 T CB -0.167 68.686 68.868 -0.024 0.000 0.860 16 T HN 0.154 nan 8.240 nan 0.000 0.449 17 K N 0.644 121.018 120.400 -0.044 0.000 2.057 17 K HA -0.035 4.290 4.320 0.008 0.000 0.206 17 K C 2.396 178.986 176.600 -0.017 0.000 1.050 17 K CA 1.121 57.395 56.287 -0.021 0.000 0.935 17 K CB -0.050 32.427 32.500 -0.039 0.000 0.715 17 K HN 0.370 nan 8.250 nan 0.000 0.439 18 E N 0.056 120.238 120.200 -0.030 0.000 2.274 18 E HA -0.134 4.220 4.350 0.008 0.000 0.194 18 E C 1.941 178.531 176.600 -0.017 0.000 0.996 18 E CA 0.485 56.873 56.400 -0.020 0.000 0.840 18 E CB 0.278 29.965 29.700 -0.023 0.000 0.772 18 E HN 0.216 nan 8.360 nan 0.000 0.491 19 Q N -0.060 119.729 119.800 -0.019 0.000 2.079 19 Q HA -0.118 4.226 4.340 0.008 0.000 0.200 19 Q C 2.341 178.327 176.000 -0.022 0.000 0.974 19 Q CA 0.960 56.752 55.803 -0.019 0.000 0.840 19 Q CB -0.137 28.590 28.738 -0.018 0.000 0.898 19 Q HN 0.238 nan 8.270 nan 0.000 0.430 20 V N 1.116 121.018 119.914 -0.021 0.000 2.343 20 V HA -0.262 3.863 4.120 0.008 0.000 0.247 20 V C 2.329 178.411 176.094 -0.019 0.000 1.051 20 V CA 1.485 63.769 62.300 -0.027 0.000 1.036 20 V CB -0.512 31.298 31.823 -0.021 0.000 0.654 20 V HN 0.233 nan 8.190 nan 0.000 0.451 21 I N -0.306 120.259 120.570 -0.008 0.000 2.226 21 I HA -0.245 3.929 4.170 0.008 0.000 0.245 21 I C 2.553 178.665 176.117 -0.009 0.000 1.100 21 I CA 1.725 63.024 61.300 -0.003 0.000 1.374 21 I CB -0.409 37.593 38.000 0.003 0.000 1.057 21 I HN 0.217 nan 8.210 nan 0.000 0.413 22 K N 0.699 121.091 120.400 -0.013 0.000 2.057 22 K HA -0.212 4.113 4.320 0.008 0.000 0.207 22 K C 2.282 178.870 176.600 -0.020 0.000 1.049 22 K CA 1.545 57.823 56.287 -0.014 0.000 0.931 22 K CB -0.149 32.342 32.500 -0.014 0.000 0.714 22 K HN 0.222 nan 8.250 nan 0.000 0.440 23 M N 0.266 119.850 119.600 -0.027 0.000 2.144 23 M HA -0.206 4.279 4.480 0.008 0.000 0.260 23 M C 1.953 178.231 176.300 -0.037 0.000 1.067 23 M CA 1.846 57.123 55.300 -0.038 0.000 1.095 23 M CB -0.107 32.463 32.600 -0.050 0.000 1.365 23 M HN 0.294 nan 8.290 nan 0.000 0.406 24 A N -0.519 122.283 122.820 -0.029 0.000 1.930 24 A HA -0.129 4.195 4.320 0.008 0.000 0.215 24 A C 2.062 179.637 177.584 -0.015 0.000 1.176 24 A CA 1.284 53.306 52.037 -0.024 0.000 0.632 24 A CB -0.457 18.533 19.000 -0.016 0.000 0.819 24 A HN 0.456 nan 8.150 nan 0.000 0.445 25 K N -0.280 120.114 120.400 -0.011 0.000 2.097 25 K HA -0.061 4.264 4.320 0.008 0.000 0.206 25 K C 1.798 178.392 176.600 -0.010 0.000 1.049 25 K CA 1.255 57.538 56.287 -0.006 0.000 0.933 25 K CB -0.302 32.196 32.500 -0.004 0.000 0.717 25 K HN 0.511 nan 8.250 nan 0.000 0.442 26 L N 0.097 121.310 121.223 -0.017 0.000 2.056 26 L HA -0.177 4.168 4.340 0.008 0.000 0.207 26 L C 2.318 179.174 176.870 -0.025 0.000 1.078 26 L CA 0.722 55.550 54.840 -0.021 0.000 0.749 26 L CB -0.456 41.587 42.059 -0.026 0.000 0.901 26 L HN -0.024 nan 8.230 nan 0.000 0.433 27 V N -0.349 119.547 119.914 -0.031 0.000 2.287 27 V HA -0.352 3.773 4.120 0.008 0.000 0.248 27 V C 2.531 178.614 176.094 -0.018 0.000 1.053 27 V CA 1.861 64.139 62.300 -0.036 0.000 1.027 27 V CB -0.494 31.302 31.823 -0.046 0.000 0.646 27 V HN 0.479 nan 8.190 nan 0.000 0.447 28 Q N -0.370 119.426 119.800 -0.006 0.000 2.096 28 Q HA -0.283 4.061 4.340 0.008 0.000 0.204 28 Q C 2.315 178.323 176.000 0.013 0.000 0.982 28 Q CA 2.171 57.980 55.803 0.011 0.000 0.850 28 Q CB -0.132 28.613 28.738 0.012 0.000 0.901 28 Q HN 0.900 nan 8.270 nan 0.000 0.422 29 E N -0.250 119.953 120.200 0.004 0.000 2.152 29 E HA -0.137 4.218 4.350 0.008 0.000 0.192 29 E C 1.814 178.415 176.600 0.001 0.000 0.983 29 E CA 0.885 57.288 56.400 0.005 0.000 0.818 29 E CB -0.180 29.520 29.700 -0.000 0.000 0.758 29 E HN 0.281 nan 8.360 nan 0.000 0.467 30 A N 2.012 124.826 122.820 -0.011 0.000 1.841 30 A HA -0.194 4.131 4.320 0.008 0.000 0.216 30 A C 2.299 179.876 177.584 -0.012 0.000 1.199 30 A CA 1.890 53.915 52.037 -0.021 0.000 0.621 30 A CB -0.993 17.982 19.000 -0.042 0.000 0.835 30 A HN 0.334 nan 8.150 nan 0.000 0.445 31 I N -0.068 120.499 120.570 -0.006 0.000 2.143 31 I HA -0.359 3.815 4.170 0.008 0.000 0.245 31 I C 2.408 178.571 176.117 0.078 0.000 1.068 31 I CA 2.024 63.344 61.300 0.034 0.000 1.326 31 I CB -0.514 37.529 38.000 0.072 0.000 1.028 31 I HN 0.426 nan 8.210 nan 0.000 0.412 32 D N 0.985 121.421 120.400 0.059 0.000 2.104 32 D HA -0.206 4.438 4.640 0.008 0.000 0.194 32 D C 2.167 178.500 176.300 0.055 0.000 0.994 32 D CA 1.646 55.682 54.000 0.060 0.000 0.830 32 D CB 0.032 40.854 40.800 0.038 0.000 0.959 32 D HN 0.268 nan 8.370 nan 0.000 0.452 33 K N 0.168 120.589 120.400 0.034 0.000 2.002 33 K HA -0.087 4.238 4.320 0.008 0.000 0.209 33 K C 2.233 178.856 176.600 0.038 0.000 1.048 33 K CA 1.279 57.582 56.287 0.027 0.000 0.930 33 K CB -0.231 32.275 32.500 0.009 0.000 0.714 33 K HN 0.087 nan 8.250 nan 0.000 0.438 34 A N 0.703 123.542 122.820 0.031 0.000 1.892 34 A HA -0.218 4.107 4.320 0.008 0.000 0.218 34 A C 2.213 179.854 177.584 0.096 0.000 1.188 34 A CA 2.407 54.463 52.037 0.031 0.000 0.631 34 A CB -1.142 17.845 19.000 -0.022 0.000 0.822 34 A HN 0.347 nan 8.150 nan 0.000 0.447 35 T N -0.356 114.291 114.554 0.154 0.000 2.777 35 T HA -0.106 4.249 4.350 0.008 0.000 0.266 35 T C 1.837 176.624 174.700 0.145 0.000 1.040 35 T CA 1.299 63.523 62.100 0.207 0.000 1.141 35 T CB -0.235 68.766 68.868 0.221 0.000 0.868 35 T HN 0.500 nan 8.240 nan 0.000 0.444 36 E N 1.190 121.451 120.200 0.102 0.000 2.051 36 E HA -0.108 4.247 4.350 0.008 0.000 0.192 36 E C 2.628 179.274 176.600 0.077 0.000 0.991 36 E CA 1.218 57.664 56.400 0.078 0.000 0.799 36 E CB -0.329 29.402 29.700 0.052 0.000 0.748 36 E HN 0.485 nan 8.360 nan 0.000 0.449 37 A N 0.997 123.857 122.820 0.068 0.000 1.978 37 A HA -0.174 4.151 4.320 0.008 0.000 0.220 37 A C 2.208 179.844 177.584 0.088 0.000 1.170 37 A CA 1.100 53.172 52.037 0.059 0.000 0.636 37 A CB -0.489 18.534 19.000 0.038 0.000 0.810 37 A HN 0.204 nan 8.150 nan 0.000 0.448 38 L N -0.278 121.020 121.223 0.126 0.000 2.072 38 L HA -0.090 4.255 4.340 0.008 0.000 0.205 38 L C 2.077 179.114 176.870 0.277 0.000 1.079 38 L CA 1.441 56.401 54.840 0.200 0.000 0.752 38 L CB -0.424 41.753 42.059 0.197 0.000 0.906 38 L HN 0.317 nan 8.230 nan 0.000 0.436 39 N N 0.616 119.445 118.700 0.216 0.000 2.046 39 N HA -0.124 4.621 4.740 0.008 0.000 0.190 39 N C 0.230 175.775 175.510 0.058 0.000 1.085 39 N CA 1.132 54.276 53.050 0.157 0.000 0.876 39 N CB -0.495 38.061 38.487 0.116 0.000 1.052 39 N HN 0.214 nan 8.380 nan 0.000 0.432 40 K N 3.038 123.463 120.400 0.041 0.000 2.021 40 K HA 0.016 4.340 4.320 0.008 0.000 0.238 40 K C -0.343 176.273 176.600 0.027 0.000 1.149 40 K CA 0.159 56.456 56.287 0.016 0.000 1.105 40 K CB -0.767 31.742 32.500 0.014 0.000 1.246 40 K HN 0.360 nan 8.250 nan 0.000 0.307 41 Q N 2.322 122.137 119.800 0.026 0.000 2.751 41 Q HA -0.161 4.183 4.340 0.008 0.000 0.338 41 Q C -0.159 175.857 176.000 0.028 0.000 1.085 41 Q CA 0.719 56.546 55.803 0.041 0.000 1.123 41 Q CB -0.133 28.623 28.738 0.029 0.000 0.975 41 Q HN 0.362 nan 8.270 nan 0.000 0.399 42 N N 2.431 121.150 118.700 0.031 0.000 2.732 42 N HA 0.069 4.814 4.740 0.008 0.000 0.247 42 N C 0.005 175.523 175.510 0.013 0.000 1.305 42 N CA -0.163 52.898 53.050 0.019 0.000 0.762 42 N CB 0.661 39.159 38.487 0.018 0.000 1.361 42 N HN 0.220 nan 8.380 nan 0.000 0.545 43 V N 1.723 121.641 119.914 0.008 0.000 2.278 43 V HA -0.275 3.849 4.120 0.008 0.000 0.251 43 V C 2.176 178.269 176.094 -0.003 0.000 1.062 43 V CA 2.468 64.767 62.300 -0.000 0.000 1.038 43 V CB -0.517 31.303 31.823 -0.003 0.000 0.646 43 V HN 0.773 nan 8.190 nan 0.000 0.447 44 E N -0.589 119.611 120.200 -0.001 0.000 2.333 44 E HA -0.263 4.091 4.350 0.008 0.000 0.200 44 E C 1.944 178.543 176.600 -0.002 0.000 1.010 44 E CA 1.275 57.673 56.400 -0.003 0.000 0.841 44 E CB -0.067 29.633 29.700 -0.001 0.000 0.757 44 E HN 0.489 nan 8.360 nan 0.000 0.508 45 L N -0.110 121.114 121.223 0.001 0.000 2.221 45 L HA 0.248 4.592 4.340 0.008 0.000 0.202 45 L C 2.196 179.065 176.870 -0.003 0.000 1.074 45 L CA 1.520 56.361 54.840 0.002 0.000 0.795 45 L CB -0.505 41.561 42.059 0.011 0.000 0.960 45 L HN 0.178 nan 8.230 nan 0.000 0.458 46 A N -0.926 121.891 122.820 -0.004 0.000 1.969 46 A HA -0.190 4.135 4.320 0.008 0.000 0.218 46 A C 2.109 179.680 177.584 -0.022 0.000 1.169 46 A CA 1.528 53.556 52.037 -0.015 0.000 0.635 46 A CB -0.502 18.488 19.000 -0.017 0.000 0.810 46 A HN 0.531 nan 8.150 nan 0.000 0.445 47 E N -0.414 119.775 120.200 -0.018 0.000 2.160 47 E HA -0.227 4.128 4.350 0.008 0.000 0.195 47 E C 1.944 178.533 176.600 -0.019 0.000 0.991 47 E CA 1.413 57.801 56.400 -0.019 0.000 0.810 47 E CB -0.105 29.586 29.700 -0.015 0.000 0.742 47 E HN 0.763 nan 8.360 nan 0.000 0.466 48 E N 0.001 120.191 120.200 -0.016 0.000 2.028 48 E HA -0.152 4.202 4.350 0.008 0.000 0.191 48 E C 2.178 178.765 176.600 -0.021 0.000 0.988 48 E CA 1.089 57.479 56.400 -0.016 0.000 0.799 48 E CB 0.110 29.803 29.700 -0.011 0.000 0.755 48 E HN 0.020 nan 8.360 nan 0.000 0.447 49 V N 1.077 120.977 119.914 -0.024 0.000 2.252 49 V HA -0.310 3.815 4.120 0.008 0.000 0.249 49 V C 2.230 178.299 176.094 -0.042 0.000 1.056 49 V CA 1.777 64.057 62.300 -0.033 0.000 1.022 49 V CB -0.451 31.349 31.823 -0.038 0.000 0.641 49 V HN 0.247 nan 8.190 nan 0.000 0.445 50 I N -0.489 120.056 120.570 -0.042 0.000 2.163 50 I HA -0.249 3.925 4.170 0.008 0.000 0.243 50 I C 2.413 178.507 176.117 -0.038 0.000 1.085 50 I CA 1.815 63.089 61.300 -0.045 0.000 1.347 50 I CB -0.299 37.676 38.000 -0.043 0.000 1.044 50 I HN 0.162 nan 8.210 nan 0.000 0.408 51 K N 0.134 120.516 120.400 -0.031 0.000 2.504 51 K HA -0.002 4.323 4.320 0.008 0.000 0.195 51 K C 1.978 178.561 176.600 -0.028 0.000 1.036 51 K CA 0.736 57.006 56.287 -0.027 0.000 0.984 51 K CB -0.213 32.274 32.500 -0.022 0.000 0.788 51 K HN 0.441 nan 8.250 nan 0.000 0.488 52 G N 0.749 109.531 108.800 -0.031 0.000 2.394 52 G HA2 -0.250 3.715 3.960 0.008 0.000 0.215 52 G HA3 -0.250 3.715 3.960 0.008 0.000 0.215 52 G C 0.961 175.838 174.900 -0.037 0.000 1.165 52 G CA 0.648 45.729 45.100 -0.031 0.000 0.784 52 G HN 0.226 nan 8.290 nan 0.000 0.535 53 D N 0.556 120.929 120.400 -0.045 0.000 2.157 53 D HA -0.151 4.494 4.640 0.008 0.000 0.191 53 D C 1.961 178.234 176.300 -0.045 0.000 1.004 53 D CA 1.491 55.461 54.000 -0.051 0.000 0.854 53 D CB -0.140 40.625 40.800 -0.058 0.000 0.936 53 D HN 0.212 nan 8.370 nan 0.000 0.446 54 D N -1.179 119.198 120.400 -0.038 0.000 2.370 54 D HA -0.240 4.404 4.640 0.008 0.000 0.190 54 D C 1.941 178.221 176.300 -0.033 0.000 1.019 54 D CA 2.005 55.986 54.000 -0.033 0.000 0.869 54 D CB -0.454 40.330 40.800 -0.027 0.000 0.944 54 D HN 0.177 nan 8.370 nan 0.000 0.456 55 T N -0.268 114.267 114.554 -0.032 0.000 2.777 55 T HA -0.048 4.307 4.350 0.008 0.000 0.266 55 T C 1.977 176.654 174.700 -0.037 0.000 1.040 55 T CA 0.738 62.819 62.100 -0.030 0.000 1.141 55 T CB -0.136 68.716 68.868 -0.027 0.000 0.868 55 T HN 0.171 nan 8.240 nan 0.000 0.444 56 I N 1.320 121.863 120.570 -0.044 0.000 2.286 56 I HA -0.140 4.034 4.170 0.008 0.000 0.248 56 I C 2.034 178.115 176.117 -0.060 0.000 1.115 56 I CA 1.239 62.507 61.300 -0.054 0.000 1.392 56 I CB -0.681 37.282 38.000 -0.062 0.000 1.065 56 I HN 0.161 nan 8.210 nan 0.000 0.418 57 D N 1.165 121.531 120.400 -0.056 0.000 2.218 57 D HA -0.102 4.543 4.640 0.008 0.000 0.204 57 D C 2.344 178.614 176.300 -0.050 0.000 0.976 57 D CA 1.046 55.012 54.000 -0.057 0.000 0.853 57 D CB -0.054 40.717 40.800 -0.049 0.000 0.939 57 D HN 0.327 nan 8.370 nan 0.000 0.481 58 L N -0.224 120.974 121.223 -0.042 0.000 2.127 58 L HA 0.021 4.365 4.340 0.008 0.000 0.203 58 L C 2.396 179.245 176.870 -0.035 0.000 1.080 58 L CA 0.221 55.041 54.840 -0.033 0.000 0.768 58 L CB -0.075 41.969 42.059 -0.026 0.000 0.924 58 L HN 0.018 nan 8.230 nan 0.000 0.444 59 L N -0.277 120.923 121.223 -0.039 0.000 2.042 59 L HA -0.259 4.085 4.340 0.008 0.000 0.210 59 L C 2.669 179.508 176.870 -0.052 0.000 1.076 59 L CA 1.296 56.112 54.840 -0.040 0.000 0.749 59 L CB -0.349 41.684 42.059 -0.043 0.000 0.893 59 L HN 0.334 nan 8.230 nan 0.000 0.432 60 E N -0.157 120.002 120.200 -0.068 0.000 2.023 60 E HA -0.237 4.117 4.350 0.008 0.000 0.196 60 E C 2.216 178.768 176.600 -0.081 0.000 1.003 60 E CA 2.023 58.368 56.400 -0.092 0.000 0.809 60 E CB -0.068 29.569 29.700 -0.106 0.000 0.755 60 E HN 0.260 nan 8.360 nan 0.000 0.449 61 V N 1.826 121.705 119.914 -0.059 0.000 2.250 61 V HA -0.314 3.811 4.120 0.008 0.000 0.250 61 V C 2.344 178.429 176.094 -0.015 0.000 1.060 61 V CA 2.348 64.627 62.300 -0.034 0.000 1.030 61 V CB -0.654 31.155 31.823 -0.022 0.000 0.643 61 V HN 0.360 nan 8.190 nan 0.000 0.445 62 D N -0.112 120.279 120.400 -0.016 0.000 2.087 62 D HA -0.173 4.471 4.640 0.008 0.000 0.192 62 D C 1.968 178.273 176.300 0.008 0.000 0.993 62 D CA 1.886 55.884 54.000 -0.002 0.000 0.828 62 D CB -0.275 40.520 40.800 -0.008 0.000 0.968 62 D HN 0.440 nan 8.370 nan 0.000 0.448 63 I N 0.642 121.208 120.570 -0.006 0.000 2.163 63 I HA -0.236 3.939 4.170 0.008 0.000 0.243 63 I C 2.499 178.646 176.117 0.050 0.000 1.085 63 I CA 1.153 62.457 61.300 0.007 0.000 1.347 63 I CB -0.313 37.674 38.000 -0.022 0.000 1.044 63 I HN 0.105 nan 8.210 nan 0.000 0.408 64 E N 0.441 120.657 120.200 0.027 0.000 2.068 64 E HA -0.322 4.032 4.350 0.008 0.000 0.207 64 E C 2.351 179.072 176.600 0.201 0.000 1.032 64 E CA 1.472 57.959 56.400 0.144 0.000 0.839 64 E CB -0.287 29.438 29.700 0.041 0.000 0.758 64 E HN 0.298 nan 8.360 nan 0.000 0.457 65 R N 1.157 121.721 120.500 0.107 0.000 2.152 65 R HA -0.130 4.215 4.340 0.008 0.000 0.232 65 R C 2.038 178.380 176.300 0.071 0.000 1.117 65 R CA 1.198 57.346 56.100 0.080 0.000 0.981 65 R CB -0.098 30.231 30.300 0.048 0.000 0.870 65 R HN 0.136 nan 8.270 nan 0.000 0.451 66 R N -0.583 119.958 120.500 0.069 0.000 2.075 66 R HA -0.077 4.267 4.340 0.008 0.000 0.232 66 R C 2.550 178.897 176.300 0.077 0.000 1.126 66 R CA 1.599 57.736 56.100 0.062 0.000 0.963 66 R CB -0.364 29.964 30.300 0.046 0.000 0.858 66 R HN 0.269 nan 8.270 nan 0.000 0.435 67 C N 0.630 119.991 119.300 0.101 0.000 2.413 67 C HA -0.101 4.363 4.460 0.008 0.000 0.277 67 C C 2.542 177.568 174.990 0.058 0.000 1.228 67 C CA 0.604 59.682 59.018 0.099 0.000 1.731 67 C CB -0.835 27.010 27.740 0.176 0.000 2.042 67 C HN 0.413 nan 8.230 nan 0.000 0.468 68 I N 1.014 121.612 120.570 0.046 0.000 2.248 68 I HA -0.253 3.922 4.170 0.008 0.000 0.248 68 I C 2.655 178.787 176.117 0.026 0.000 1.107 68 I CA 1.662 62.965 61.300 0.005 0.000 1.373 68 I CB -0.493 37.510 38.000 0.006 0.000 1.055 68 I HN 0.345 nan 8.210 nan 0.000 0.418 69 R N 0.253 120.782 120.500 0.049 0.000 2.066 69 R HA -0.089 4.255 4.340 0.008 0.000 0.232 69 R C 2.352 178.715 176.300 0.105 0.000 1.131 69 R CA 1.406 57.539 56.100 0.056 0.000 0.955 69 R CB -0.470 29.866 30.300 0.060 0.000 0.851 69 R HN 0.306 nan 8.270 nan 0.000 0.432 70 M N 0.321 120.014 119.600 0.155 0.000 2.144 70 M HA -0.199 4.285 4.480 0.008 0.000 0.260 70 M C 2.252 178.697 176.300 0.242 0.000 1.067 70 M CA 1.697 57.156 55.300 0.265 0.000 1.095 70 M CB -0.403 32.276 32.600 0.133 0.000 1.365 70 M HN 0.138 nan 8.290 nan 0.000 0.406 71 I N -0.082 120.556 120.570 0.112 0.000 2.233 71 I HA -0.196 3.979 4.170 0.008 0.000 0.243 71 I C 2.633 178.780 176.117 0.051 0.000 1.093 71 I CA 1.361 62.702 61.300 0.069 0.000 1.380 71 I CB -0.361 37.644 38.000 0.009 0.000 1.067 71 I HN 0.200 nan 8.210 nan 0.000 0.413 72 A N 0.100 122.934 122.820 0.022 0.000 1.929 72 A HA -0.065 4.260 4.320 0.008 0.000 0.216 72 A C 2.249 179.804 177.584 -0.049 0.000 1.176 72 A CA 0.958 52.988 52.037 -0.011 0.000 0.628 72 A CB -0.545 18.444 19.000 -0.018 0.000 0.816 72 A HN 0.282 nan 8.150 nan 0.000 0.444 73 L N -1.784 119.389 121.223 -0.083 0.000 2.005 73 L HA -0.131 4.214 4.340 0.008 0.000 0.207 73 L C 2.306 178.952 176.870 -0.373 0.000 1.072 73 L CA 2.090 56.747 54.840 -0.304 0.000 0.744 73 L CB -0.990 40.766 42.059 -0.504 0.000 0.895 73 L HN 0.595 nan 8.230 nan 0.000 0.433 74 Y N -1.021 119.284 120.300 0.008 0.000 2.558 74 Y HA 0.118 4.672 4.550 0.008 0.000 0.273 74 Y C 0.338 176.243 175.900 0.009 0.000 1.100 74 Y CA -0.907 57.200 58.100 0.012 0.000 1.276 74 Y CB 0.024 38.495 38.460 0.020 0.000 1.196 74 Y HN 0.144 nan 8.280 nan 0.000 0.527 75 Q N 0.754 120.645 119.800 0.152 0.000 2.708 75 Q HA -0.180 4.165 4.340 0.008 0.000 0.164 75 Q C -2.717 173.341 176.000 0.098 0.000 1.433 75 Q CA 0.132 55.991 55.803 0.094 0.000 0.598 75 Q CB -1.212 27.558 28.738 0.053 0.000 0.727 75 Q HN 0.219 nan 8.270 nan 0.000 0.314 76 P HA 0.336 nan 4.420 nan 0.000 0.297 76 P C -0.385 176.937 177.300 0.036 0.000 1.303 76 P CA -0.537 62.594 63.100 0.052 0.000 0.753 76 P CB 0.695 32.417 31.700 0.036 0.000 1.281 77 E N -1.674 118.542 120.200 0.025 0.000 2.359 77 E HA 0.627 4.981 4.350 0.008 0.000 0.223 77 E C 0.571 177.177 176.600 0.010 0.000 0.877 77 E CA -0.884 55.527 56.400 0.017 0.000 0.887 77 E CB -0.403 29.306 29.700 0.015 0.000 1.890 77 E HN 0.243 nan 8.360 nan 0.000 0.419 78 A N 0.345 123.167 122.820 0.003 0.000 2.818 78 A HA -0.363 3.962 4.320 0.008 0.000 0.286 78 A C 1.809 179.385 177.584 -0.013 0.000 2.020 78 A CA 3.162 55.195 52.037 -0.007 0.000 1.039 78 A CB -2.328 16.667 19.000 -0.009 0.000 0.577 78 A HN 1.002 nan 8.150 nan 0.000 0.390 79 G N -2.610 106.180 108.800 -0.015 0.000 3.042 79 G HA2 0.295 4.260 3.960 0.008 0.000 0.212 79 G HA3 0.295 4.260 3.960 0.008 0.000 0.212 79 G C 0.797 175.688 174.900 -0.015 0.000 1.166 79 G CA 1.201 46.285 45.100 -0.027 0.000 0.767 79 G HN 0.611 nan 8.290 nan 0.000 0.546 80 D N 0.234 120.634 120.400 0.001 0.000 2.468 80 D HA -0.011 4.634 4.640 0.008 0.000 0.243 80 D C 2.331 178.643 176.300 0.019 0.000 0.994 80 D CA 0.047 54.054 54.000 0.011 0.000 0.932 80 D CB -0.095 40.715 40.800 0.016 0.000 1.078 80 D HN 0.153 nan 8.370 nan 0.000 0.473 81 L N 1.802 123.037 121.223 0.021 0.000 2.129 81 L HA -0.140 4.205 4.340 0.008 0.000 0.212 81 L C 2.219 179.112 176.870 0.039 0.000 1.087 81 L CA 1.558 56.415 54.840 0.028 0.000 0.757 81 L CB -0.322 41.751 42.059 0.023 0.000 0.896 81 L HN -0.108 nan 8.230 nan 0.000 0.434 82 R N -1.619 118.898 120.500 0.028 0.000 2.115 82 R HA -0.172 4.173 4.340 0.008 0.000 0.230 82 R C 2.149 178.493 176.300 0.072 0.000 1.111 82 R CA 1.689 57.812 56.100 0.037 0.000 0.976 82 R CB -0.175 30.118 30.300 -0.012 0.000 0.870 82 R HN 0.393 nan 8.270 nan 0.000 0.445 83 M N 0.110 119.744 119.600 0.057 0.000 2.236 83 M HA -0.015 4.469 4.480 0.008 0.000 0.266 83 M C 1.630 178.036 176.300 0.175 0.000 1.070 83 M CA 1.507 56.870 55.300 0.105 0.000 1.137 83 M CB 0.153 32.779 32.600 0.042 0.000 1.378 83 M HN 0.065 nan 8.290 nan 0.000 0.426 84 I N -0.775 119.862 120.570 0.112 0.000 2.202 84 I HA -0.269 3.905 4.170 0.008 0.000 0.242 84 I C 2.080 178.285 176.117 0.146 0.000 1.091 84 I CA 0.943 62.309 61.300 0.111 0.000 1.368 84 I CB -0.684 37.355 38.000 0.065 0.000 1.058 84 I HN 0.293 nan 8.210 nan 0.000 0.410 85 M N 1.004 120.679 119.600 0.124 0.000 2.159 85 M HA -0.092 4.392 4.480 0.008 0.000 0.263 85 M C 2.366 178.794 176.300 0.213 0.000 1.063 85 M CA 1.754 57.135 55.300 0.135 0.000 1.110 85 M CB -1.928 30.730 32.600 0.096 0.000 1.374 85 M HN 0.312 nan 8.290 nan 0.000 0.411 86 G N -0.300 108.657 108.800 0.263 0.000 2.402 86 G HA2 -0.125 3.839 3.960 0.008 0.000 0.216 86 G HA3 -0.125 3.839 3.960 0.008 0.000 0.216 86 G C 1.742 176.723 174.900 0.134 0.000 1.162 86 G CA 0.390 45.718 45.100 0.380 0.000 0.777 86 G HN 0.419 nan 8.290 nan 0.000 0.539 87 I N -0.723 119.958 120.570 0.186 0.000 2.142 87 I HA -0.189 3.985 4.170 0.008 0.000 0.240 87 I C 2.411 178.534 176.117 0.011 0.000 1.078 87 I CA 1.262 62.577 61.300 0.026 0.000 1.343 87 I CB -0.328 37.738 38.000 0.110 0.000 1.046 87 I HN 0.202 nan 8.210 nan 0.000 0.405 88 Y N 1.776 122.067 120.300 -0.015 0.000 2.132 88 Y HA -0.385 4.171 4.550 0.009 0.000 0.280 88 Y C 2.592 178.464 175.900 -0.046 0.000 1.193 88 Y CA 1.947 60.035 58.100 -0.020 0.000 1.157 88 Y CB -0.174 38.290 38.460 0.006 0.000 0.966 88 Y HN 0.021 nan 8.280 nan 0.000 0.511 89 K N 0.412 120.839 120.400 0.046 0.000 1.995 89 K HA -0.120 4.204 4.320 0.008 0.000 0.207 89 K C 2.108 178.612 176.600 -0.160 0.000 1.041 89 K CA 1.643 57.908 56.287 -0.038 0.000 0.942 89 K CB -0.569 31.955 32.500 0.040 0.000 0.731 89 K HN 0.546 nan 8.250 nan 0.000 0.439 90 I N -0.940 119.472 120.570 -0.262 0.000 2.800 90 I HA -0.153 4.021 4.170 0.008 0.000 0.266 90 I C 1.827 177.794 176.117 -0.250 0.000 1.249 90 I CA 0.767 61.869 61.300 -0.329 0.000 1.458 90 I CB -0.167 37.447 38.000 -0.644 0.000 1.093 90 I HN -0.139 nan 8.210 nan 0.000 0.466 91 V N 0.233 120.009 119.914 -0.229 0.000 2.719 91 V HA -0.164 3.961 4.120 0.008 0.000 0.252 91 V C 2.601 178.573 176.094 -0.203 0.000 1.065 91 V CA 1.943 64.123 62.300 -0.201 0.000 1.086 91 V CB 0.254 31.968 31.823 -0.181 0.000 0.700 91 V HN 0.659 nan 8.190 nan 0.000 0.467 92 S N -1.064 114.504 115.700 -0.220 0.000 2.436 92 S HA -0.144 4.330 4.470 0.008 0.000 0.228 92 S C 1.707 176.197 174.600 -0.183 0.000 1.014 92 S CA 1.025 59.109 58.200 -0.194 0.000 0.950 92 S CB -0.291 62.797 63.200 -0.187 0.000 0.784 92 S HN 0.638 nan 8.310 nan 0.000 0.504 93 D N 1.460 121.759 120.400 -0.169 0.000 2.092 93 D HA -0.091 4.553 4.640 0.008 0.000 0.193 93 D C 1.994 178.135 176.300 -0.265 0.000 0.994 93 D CA 1.006 54.898 54.000 -0.180 0.000 0.828 93 D CB -0.316 40.433 40.800 -0.085 0.000 0.963 93 D HN 0.349 nan 8.370 nan 0.000 0.450 94 L N 1.161 122.268 121.223 -0.195 0.000 2.051 94 L HA -0.206 4.138 4.340 0.008 0.000 0.214 94 L C 2.542 179.302 176.870 -0.184 0.000 1.076 94 L CA 1.289 56.027 54.840 -0.171 0.000 0.758 94 L CB -0.311 41.666 42.059 -0.137 0.000 0.890 94 L HN 0.091 nan 8.230 nan 0.000 0.433 95 E N 0.351 120.439 120.200 -0.187 0.000 2.072 95 E HA -0.206 4.149 4.350 0.008 0.000 0.191 95 E C 2.227 178.706 176.600 -0.202 0.000 0.985 95 E CA 1.029 57.328 56.400 -0.167 0.000 0.801 95 E CB 0.072 29.684 29.700 -0.147 0.000 0.750 95 E HN 0.458 nan 8.360 nan 0.000 0.452 96 R N -0.109 120.218 120.500 -0.287 0.000 2.083 96 R HA -0.137 4.207 4.340 0.008 0.000 0.237 96 R C 2.606 178.679 176.300 -0.378 0.000 1.137 96 R CA 1.463 57.347 56.100 -0.360 0.000 0.951 96 R CB -0.692 29.269 30.300 -0.566 0.000 0.851 96 R HN 0.237 nan 8.270 nan 0.000 0.434 97 M N 0.496 119.817 119.600 -0.464 0.000 2.082 97 M HA -0.150 4.334 4.480 0.008 0.000 0.258 97 M C 2.431 178.643 176.300 -0.147 0.000 1.071 97 M CA 2.296 57.450 55.300 -0.242 0.000 1.103 97 M CB -0.747 31.752 32.600 -0.167 0.000 1.307 97 M HN 0.377 nan 8.290 nan 0.000 0.409 98 G N -0.780 107.935 108.800 -0.142 0.000 2.462 98 G HA2 -0.275 3.689 3.960 0.008 0.000 0.220 98 G HA3 -0.275 3.689 3.960 0.008 0.000 0.220 98 G C 1.224 176.051 174.900 -0.120 0.000 1.121 98 G CA 1.254 46.286 45.100 -0.114 0.000 0.758 98 G HN 0.569 nan 8.290 nan 0.000 0.559 99 D N 0.278 120.599 120.400 -0.131 0.000 2.084 99 D HA -0.117 4.528 4.640 0.008 0.000 0.196 99 D C 2.166 178.383 176.300 -0.140 0.000 0.985 99 D CA 0.975 54.904 54.000 -0.117 0.000 0.826 99 D CB 0.025 40.765 40.800 -0.100 0.000 0.978 99 D HN 0.133 nan 8.370 nan 0.000 0.456 100 E N 0.998 121.122 120.200 -0.127 0.000 2.086 100 E HA -0.217 4.138 4.350 0.008 0.000 0.200 100 E C 2.099 178.512 176.600 -0.312 0.000 1.012 100 E CA 1.145 57.437 56.400 -0.180 0.000 0.812 100 E CB -0.799 28.878 29.700 -0.038 0.000 0.743 100 E HN 0.397 nan 8.360 nan 0.000 0.453 101 A N 1.626 124.312 122.820 -0.222 0.000 1.873 101 A HA -0.298 4.027 4.320 0.008 0.000 0.218 101 A C 2.184 179.643 177.584 -0.209 0.000 1.193 101 A CA 2.129 54.036 52.037 -0.218 0.000 0.629 101 A CB -0.696 18.221 19.000 -0.138 0.000 0.826 101 A HN 0.355 nan 8.150 nan 0.000 0.447 102 E N 0.271 120.369 120.200 -0.170 0.000 2.086 102 E HA -0.288 4.066 4.350 0.008 0.000 0.205 102 E C 1.730 178.221 176.600 -0.181 0.000 1.027 102 E CA 1.915 58.229 56.400 -0.143 0.000 0.830 102 E CB -0.400 29.230 29.700 -0.116 0.000 0.751 102 E HN 0.711 nan 8.360 nan 0.000 0.456 103 N N 0.449 118.986 118.700 -0.272 0.000 2.166 103 N HA -0.148 4.596 4.740 0.008 0.000 0.186 103 N C 2.255 177.548 175.510 -0.362 0.000 1.019 103 N CA 1.147 53.987 53.050 -0.350 0.000 0.856 103 N CB -0.348 37.782 38.487 -0.595 0.000 0.993 103 N HN 0.277 nan 8.380 nan 0.000 0.426 104 I N 1.733 122.052 120.570 -0.418 0.000 2.163 104 I HA -0.271 3.903 4.170 0.008 0.000 0.243 104 I C 2.498 178.536 176.117 -0.131 0.000 1.085 104 I CA 1.111 62.258 61.300 -0.255 0.000 1.347 104 I CB -0.281 37.520 38.000 -0.332 0.000 1.044 104 I HN 0.080 nan 8.210 nan 0.000 0.408 105 A N 0.017 122.760 122.820 -0.128 0.000 1.908 105 A HA -0.234 4.090 4.320 0.008 0.000 0.218 105 A C 2.242 179.779 177.584 -0.079 0.000 1.181 105 A CA 1.584 53.575 52.037 -0.077 0.000 0.627 105 A CB -0.498 18.459 19.000 -0.071 0.000 0.818 105 A HN 0.358 nan 8.150 nan 0.000 0.445 106 E N -0.154 119.984 120.200 -0.103 0.000 2.070 106 E HA -0.192 4.162 4.350 0.008 0.000 0.197 106 E C 2.074 178.598 176.600 -0.126 0.000 1.004 106 E CA 1.082 57.421 56.400 -0.101 0.000 0.805 106 E CB -0.293 29.349 29.700 -0.098 0.000 0.744 106 E HN 0.451 nan 8.360 nan 0.000 0.451 107 R N -0.246 120.179 120.500 -0.126 0.000 2.276 107 R HA 0.108 4.452 4.340 0.008 0.000 0.203 107 R C 1.947 178.168 176.300 -0.133 0.000 1.017 107 R CA 0.658 56.646 56.100 -0.187 0.000 1.010 107 R CB -0.052 30.191 30.300 -0.095 0.000 0.900 107 R HN 0.071 nan 8.270 nan 0.000 0.469 108 A N 1.214 123.995 122.820 -0.064 0.000 1.970 108 A HA -0.032 4.292 4.320 0.008 0.000 0.216 108 A C 2.070 179.645 177.584 -0.014 0.000 1.170 108 A CA 0.622 52.654 52.037 -0.007 0.000 0.645 108 A CB -0.172 18.838 19.000 0.018 0.000 0.816 108 A HN 0.061 nan 8.150 nan 0.000 0.447 109 I N -0.057 120.483 120.570 -0.050 0.000 2.286 109 I HA -0.219 3.956 4.170 0.008 0.000 0.248 109 I C 2.237 178.318 176.117 -0.060 0.000 1.115 109 I CA 1.267 62.539 61.300 -0.047 0.000 1.392 109 I CB -0.874 37.090 38.000 -0.060 0.000 1.065 109 I HN 0.303 nan 8.210 nan 0.000 0.418 110 L N 0.020 121.163 121.223 -0.133 0.000 2.240 110 L HA -0.091 4.254 4.340 0.008 0.000 0.211 110 L C 2.365 179.221 176.870 -0.023 0.000 1.106 110 L CA 0.740 55.480 54.840 -0.166 0.000 0.793 110 L CB -0.273 41.478 42.059 -0.512 0.000 0.927 110 L HN 0.216 nan 8.230 nan 0.000 0.446 111 L N -0.453 120.776 121.223 0.010 0.000 2.492 111 L HA 0.040 4.385 4.340 0.008 0.000 0.223 111 L C 2.548 179.482 176.870 0.106 0.000 1.132 111 L CA 0.271 55.185 54.840 0.124 0.000 0.850 111 L CB -0.388 41.764 42.059 0.155 0.000 0.966 111 L HN 0.140 nan 8.230 nan 0.000 0.454 112 A N -0.401 122.455 122.820 0.060 0.000 2.168 112 A HA -0.132 4.192 4.320 0.008 0.000 0.215 112 A C 1.990 179.596 177.584 0.035 0.000 1.152 112 A CA 0.803 52.866 52.037 0.044 0.000 0.716 112 A CB -0.229 18.787 19.000 0.026 0.000 0.794 112 A HN 0.315 nan 8.150 nan 0.000 0.465 113 E N -0.278 119.947 120.200 0.042 0.000 2.515 113 E HA 0.066 4.421 4.350 0.008 0.000 0.201 113 E C 0.156 176.778 176.600 0.036 0.000 1.071 113 E CA 0.460 56.882 56.400 0.037 0.000 0.880 113 E CB 0.019 29.747 29.700 0.047 0.000 0.828 113 E HN 0.726 nan 8.360 nan 0.000 0.540 114 E N -1.822 118.402 120.200 0.040 0.000 2.427 114 E HA 0.201 4.555 4.350 0.008 0.000 0.279 114 E C -2.633 173.982 176.600 0.024 0.000 1.120 114 E CA -1.772 54.644 56.400 0.028 0.000 0.869 114 E CB 1.237 30.952 29.700 0.026 0.000 1.393 114 E HN -0.174 nan 8.360 nan 0.000 0.443 115 P HA 0.084 nan 4.420 nan 0.000 0.272 115 P C -2.516 174.770 177.300 -0.023 0.000 1.248 115 P CA -0.731 62.359 63.100 -0.016 0.000 0.799 115 P CB -0.295 31.391 31.700 -0.023 0.000 0.997 116 P HA 0.186 nan 4.420 nan 0.000 0.276 116 P C 0.796 178.035 177.300 -0.101 0.000 1.243 116 P CA 0.284 63.280 63.100 -0.173 0.000 0.768 116 P CB 0.452 31.925 31.700 -0.378 0.000 0.856 117 L N 2.273 123.477 121.223 -0.032 0.000 2.313 117 L HA 0.026 4.370 4.340 0.008 0.000 0.214 117 L C 1.282 178.047 176.870 -0.174 0.000 1.119 117 L CA 1.151 55.922 54.840 -0.116 0.000 0.809 117 L CB -0.121 41.828 42.059 -0.183 0.000 0.933 117 L HN 0.401 nan 8.230 nan 0.000 0.449 118 K N -1.122 119.219 120.400 -0.099 0.000 2.546 118 K HA 0.249 4.574 4.320 0.008 0.000 0.264 118 K C -2.329 174.209 176.600 -0.103 0.000 0.937 118 K CA -1.346 54.907 56.287 -0.058 0.000 0.833 118 K CB 2.319 34.795 32.500 -0.039 0.000 1.378 118 K HN -0.387 nan 8.250 nan 0.000 0.432 119 P HA -0.193 nan 4.420 nan 0.000 0.219 119 P C -0.532 176.736 177.300 -0.054 0.000 1.158 119 P CA 1.715 64.751 63.100 -0.107 0.000 0.895 119 P CB -0.092 31.612 31.700 0.008 0.000 0.792 120 Y N -6.409 113.898 120.300 0.012 0.000 4.959 120 Y HA -0.240 4.312 4.550 0.003 0.000 0.270 120 Y C 1.632 177.553 175.900 0.036 0.000 0.877 120 Y CA -0.400 57.712 58.100 0.020 0.000 1.815 120 Y CB -2.201 36.277 38.460 0.031 0.000 1.251 120 Y HN -0.252 nan 8.280 nan 0.000 0.560 121 V N 0.418 120.449 119.914 0.194 0.000 2.289 121 V HA -0.533 3.592 4.120 0.008 0.000 0.250 121 V C 2.003 178.178 176.094 0.136 0.000 1.034 121 V CA 2.671 65.066 62.300 0.159 0.000 1.093 121 V CB -1.092 30.756 31.823 0.042 0.000 0.742 121 V HN 0.611 nan 8.190 nan 0.000 0.491 122 N N -0.034 118.646 118.700 -0.033 0.000 2.027 122 N HA -0.249 4.495 4.740 0.008 0.000 0.200 122 N C 1.793 177.295 175.510 -0.013 0.000 1.042 122 N CA 2.257 55.240 53.050 -0.111 0.000 0.871 122 N CB -0.424 37.998 38.487 -0.108 0.000 1.063 122 N HN 0.456 nan 8.380 nan 0.000 0.438 123 I N 2.108 122.640 120.570 -0.062 0.000 2.285 123 I HA -0.356 3.819 4.170 0.008 0.000 0.254 123 I C 2.030 177.985 176.117 -0.271 0.000 1.093 123 I CA 1.320 62.472 61.300 -0.247 0.000 1.368 123 I CB -0.265 37.624 38.000 -0.185 0.000 1.054 123 I HN 0.260 nan 8.210 nan 0.000 0.435 124 N N -0.288 118.421 118.700 0.014 0.000 2.083 124 N HA -0.143 4.601 4.740 0.008 0.000 0.190 124 N C 1.973 177.541 175.510 0.096 0.000 1.047 124 N CA 1.472 54.559 53.050 0.062 0.000 0.845 124 N CB -0.397 38.176 38.487 0.143 0.000 1.025 124 N HN 0.169 nan 8.380 nan 0.000 0.428 125 F N 2.117 122.032 119.950 -0.058 0.000 2.085 125 F HA -0.224 4.310 4.527 0.012 0.000 0.299 125 F C 2.618 178.388 175.800 -0.050 0.000 1.096 125 F CA 1.262 59.242 58.000 -0.034 0.000 1.227 125 F CB -0.876 38.115 39.000 -0.015 0.000 0.983 125 F HN 0.032 nan 8.300 nan 0.000 0.482 126 M N -0.303 119.368 119.600 0.119 0.000 2.286 126 M HA -0.299 4.186 4.480 0.008 0.000 0.262 126 M C 2.608 178.900 176.300 -0.013 0.000 1.071 126 M CA 2.405 57.709 55.300 0.006 0.000 1.091 126 M CB -1.041 31.485 32.600 -0.123 0.000 1.260 126 M HN 0.286 nan 8.290 nan 0.000 0.442 127 S N 0.112 115.709 115.700 -0.172 0.000 2.389 127 S HA -0.255 4.220 4.470 0.008 0.000 0.231 127 S C 1.854 176.500 174.600 0.076 0.000 1.052 127 S CA 1.994 60.206 58.200 0.020 0.000 1.053 127 S CB -0.415 62.785 63.200 -0.000 0.000 0.886 127 S HN 0.383 nan 8.310 nan 0.000 0.456 128 E N 1.053 121.270 120.200 0.027 0.000 2.058 128 E HA -0.036 4.318 4.350 0.008 0.000 0.194 128 E C 1.983 178.603 176.600 0.032 0.000 0.997 128 E CA 1.500 57.908 56.400 0.013 0.000 0.801 128 E CB -0.595 29.078 29.700 -0.046 0.000 0.746 128 E HN 0.747 nan 8.360 nan 0.000 0.450 129 I N -0.438 120.161 120.570 0.048 0.000 2.202 129 I HA -0.226 3.949 4.170 0.008 0.000 0.242 129 I C 2.412 178.571 176.117 0.069 0.000 1.091 129 I CA 0.505 61.839 61.300 0.057 0.000 1.368 129 I CB -0.210 37.834 38.000 0.074 0.000 1.058 129 I HN -0.051 nan 8.210 nan 0.000 0.410 130 V N 0.939 120.910 119.914 0.095 0.000 2.287 130 V HA -0.346 3.779 4.120 0.008 0.000 0.248 130 V C 2.487 178.637 176.094 0.093 0.000 1.053 130 V CA 2.017 64.387 62.300 0.117 0.000 1.027 130 V CB -0.522 31.419 31.823 0.197 0.000 0.646 130 V HN 0.363 nan 8.190 nan 0.000 0.447 131 K N -0.397 120.055 120.400 0.087 0.000 2.063 131 K HA -0.264 4.061 4.320 0.008 0.000 0.208 131 K C 2.156 178.783 176.600 0.046 0.000 1.048 131 K CA 1.951 58.276 56.287 0.062 0.000 0.928 131 K CB -0.215 32.318 32.500 0.055 0.000 0.713 131 K HN 0.521 nan 8.250 nan 0.000 0.442 132 E N 0.341 120.567 120.200 0.043 0.000 2.118 132 E HA -0.209 4.145 4.350 0.008 0.000 0.195 132 E C 1.777 178.401 176.600 0.040 0.000 0.992 132 E CA 1.392 57.813 56.400 0.036 0.000 0.804 132 E CB 0.097 29.817 29.700 0.032 0.000 0.741 132 E HN 0.248 nan 8.360 nan 0.000 0.458 133 M N -0.500 119.129 119.600 0.049 0.000 2.062 133 M HA -0.161 4.324 4.480 0.008 0.000 0.259 133 M C 2.282 178.610 176.300 0.046 0.000 1.076 133 M CA 1.112 56.442 55.300 0.051 0.000 1.122 133 M CB -0.467 32.169 32.600 0.059 0.000 1.312 133 M HN 0.034 nan 8.290 nan 0.000 0.412 134 V N 1.666 121.606 119.914 0.044 0.000 2.242 134 V HA -0.387 3.737 4.120 0.008 0.000 0.257 134 V C 2.184 178.294 176.094 0.027 0.000 1.073 134 V CA 2.615 64.933 62.300 0.030 0.000 1.058 134 V CB -1.327 30.511 31.823 0.024 0.000 0.664 134 V HN 0.564 nan 8.190 nan 0.000 0.451 135 N N 0.321 119.037 118.700 0.028 0.000 2.036 135 N HA -0.186 4.558 4.740 0.008 0.000 0.195 135 N C 1.381 176.911 175.510 0.033 0.000 1.037 135 N CA 2.394 55.459 53.050 0.025 0.000 0.855 135 N CB -0.365 38.136 38.487 0.024 0.000 1.033 135 N HN 0.623 nan 8.380 nan 0.000 0.423 136 D N -0.931 119.492 120.400 0.038 0.000 2.110 136 D HA -0.089 4.556 4.640 0.008 0.000 0.202 136 D C 2.049 178.385 176.300 0.060 0.000 0.975 136 D CA 1.590 55.617 54.000 0.045 0.000 0.839 136 D CB -0.906 39.919 40.800 0.042 0.000 0.996 136 D HN 0.395 nan 8.370 nan 0.000 0.464 137 S N 0.312 116.048 115.700 0.061 0.000 2.434 137 S HA -0.217 4.258 4.470 0.008 0.000 0.243 137 S C 1.939 176.597 174.600 0.097 0.000 1.045 137 S CA 1.662 59.908 58.200 0.077 0.000 1.019 137 S CB -0.664 62.571 63.200 0.060 0.000 0.811 137 S HN 0.138 nan 8.310 nan 0.000 0.485 138 V N 0.905 120.862 119.914 0.072 0.000 2.374 138 V HA 0.197 4.322 4.120 0.008 0.000 0.241 138 V C 2.328 178.495 176.094 0.122 0.000 1.034 138 V CA 1.222 63.572 62.300 0.083 0.000 1.037 138 V CB -0.650 31.193 31.823 0.033 0.000 0.682 138 V HN 0.435 nan 8.190 nan 0.000 0.463 139 I N 1.647 122.265 120.570 0.081 0.000 3.241 139 I HA -0.143 4.032 4.170 0.008 0.000 0.280 139 I C 2.323 178.483 176.117 0.072 0.000 1.320 139 I CA 1.196 62.538 61.300 0.069 0.000 1.413 139 I CB -0.076 37.951 38.000 0.044 0.000 1.060 139 I HN 0.458 nan 8.210 nan 0.000 0.500 140 S N -0.477 115.281 115.700 0.097 0.000 2.441 140 S HA -0.029 4.445 4.470 0.008 0.000 0.224 140 S C 1.868 176.532 174.600 0.106 0.000 1.043 140 S CA -0.024 58.228 58.200 0.086 0.000 0.948 140 S CB -0.566 62.688 63.200 0.091 0.000 0.810 140 S HN 0.385 nan 8.310 nan 0.000 0.504 141 F N 2.029 121.991 119.950 0.020 0.000 2.022 141 F HA 0.140 4.671 4.527 0.007 0.000 0.293 141 F C 2.033 177.841 175.800 0.014 0.000 1.142 141 F CA 1.212 59.226 58.000 0.023 0.000 1.177 141 F CB -0.550 38.465 39.000 0.025 0.000 0.982 141 F HN 0.093 nan 8.300 nan 0.000 0.473 142 I N 0.415 121.136 120.570 0.251 0.000 2.113 142 I HA -0.348 3.827 4.170 0.008 0.000 0.242 142 I C 1.674 177.799 176.117 0.014 0.000 1.064 142 I CA 1.888 63.265 61.300 0.129 0.000 1.320 142 I CB -0.421 37.651 38.000 0.119 0.000 1.028 142 I HN 0.249 nan 8.210 nan 0.000 0.406 143 Q N 0.182 119.993 119.800 0.018 0.000 2.212 143 Q HA 0.128 4.473 4.340 0.008 0.000 0.213 143 Q C -0.084 175.900 176.000 -0.026 0.000 0.874 143 Q CA -0.057 55.744 55.803 -0.003 0.000 0.965 143 Q CB 0.292 29.039 28.738 0.014 0.000 1.074 143 Q HN 0.310 nan 8.270 nan 0.000 0.473 144 Q N 0.416 120.175 119.800 -0.067 0.000 2.312 144 Q HA -0.257 4.087 4.340 0.008 0.000 0.309 144 Q C -0.655 175.319 176.000 -0.044 0.000 1.183 144 Q CA 0.701 56.448 55.803 -0.092 0.000 0.950 144 Q CB -1.125 27.540 28.738 -0.122 0.000 1.254 144 Q HN 0.336 nan 8.270 nan 0.000 0.502 145 D N -0.685 119.706 120.400 -0.015 0.000 2.374 145 D HA 0.090 4.734 4.640 0.008 0.000 0.240 145 D C 0.751 177.054 176.300 0.005 0.000 1.229 145 D CA 0.240 54.239 54.000 -0.002 0.000 0.895 145 D CB 0.871 41.676 40.800 0.009 0.000 1.046 145 D HN 0.038 nan 8.370 nan 0.000 0.498 146 T N 3.462 118.015 114.554 -0.000 0.000 2.777 146 T HA -0.097 4.258 4.350 0.008 0.000 0.266 146 T C 1.885 176.595 174.700 0.016 0.000 1.040 146 T CA 0.409 62.514 62.100 0.007 0.000 1.141 146 T CB -0.136 68.732 68.868 0.000 0.000 0.868 146 T HN 0.419 nan 8.240 nan 0.000 0.444 147 L N 0.632 121.863 121.223 0.013 0.000 2.191 147 L HA -0.056 4.288 4.340 0.008 0.000 0.212 147 L C 2.211 179.093 176.870 0.021 0.000 1.103 147 L CA 0.816 55.666 54.840 0.016 0.000 0.769 147 L CB -0.215 41.851 42.059 0.012 0.000 0.908 147 L HN 0.262 nan 8.230 nan 0.000 0.438 148 L N -0.252 120.985 121.223 0.023 0.000 2.007 148 L HA -0.072 4.272 4.340 0.008 0.000 0.205 148 L C 2.635 179.527 176.870 0.037 0.000 1.073 148 L CA 2.067 56.924 54.840 0.029 0.000 0.744 148 L CB -0.861 41.216 42.059 0.030 0.000 0.898 148 L HN 0.126 nan 8.230 nan 0.000 0.435 149 A N -0.258 122.588 122.820 0.043 0.000 1.927 149 A HA -0.314 4.010 4.320 0.008 0.000 0.220 149 A C 2.462 180.075 177.584 0.048 0.000 1.185 149 A CA 2.321 54.391 52.037 0.056 0.000 0.639 149 A CB -0.869 18.171 19.000 0.066 0.000 0.820 149 A HN 0.522 nan 8.150 nan 0.000 0.451 150 K N -0.167 120.256 120.400 0.039 0.000 2.147 150 K HA -0.109 4.215 4.320 0.008 0.000 0.205 150 K C 1.784 178.402 176.600 0.031 0.000 1.049 150 K CA 1.656 57.964 56.287 0.034 0.000 0.936 150 K CB -0.196 32.321 32.500 0.027 0.000 0.722 150 K HN 0.503 nan 8.250 nan 0.000 0.446 151 K N 0.266 120.684 120.400 0.030 0.000 2.365 151 K HA 0.016 4.341 4.320 0.008 0.000 0.197 151 K C 1.891 178.511 176.600 0.032 0.000 1.042 151 K CA 0.158 56.462 56.287 0.028 0.000 0.987 151 K CB 0.378 32.893 32.500 0.025 0.000 0.779 151 K HN -0.054 nan 8.250 nan 0.000 0.484 152 V N 1.519 121.455 119.914 0.037 0.000 2.323 152 V HA -0.207 3.917 4.120 0.008 0.000 0.244 152 V C 2.099 178.217 176.094 0.040 0.000 1.041 152 V CA 1.371 63.696 62.300 0.041 0.000 1.025 152 V CB -0.219 31.633 31.823 0.049 0.000 0.656 152 V HN 0.255 nan 8.190 nan 0.000 0.451 153 I N 0.099 120.693 120.570 0.039 0.000 2.151 153 I HA -0.309 3.865 4.170 0.008 0.000 0.243 153 I C 2.540 178.674 176.117 0.028 0.000 1.080 153 I CA 1.868 63.188 61.300 0.034 0.000 1.339 153 I CB -0.457 37.564 38.000 0.034 0.000 1.039 153 I HN 0.405 nan 8.210 nan 0.000 0.409 154 E N 0.591 120.808 120.200 0.028 0.000 2.160 154 E HA -0.266 4.088 4.350 0.008 0.000 0.195 154 E C 2.142 178.759 176.600 0.028 0.000 0.991 154 E CA 1.127 57.541 56.400 0.025 0.000 0.810 154 E CB -0.047 29.667 29.700 0.023 0.000 0.742 154 E HN 0.389 nan 8.360 nan 0.000 0.466 155 K N 0.653 121.073 120.400 0.033 0.000 2.097 155 K HA -0.188 4.137 4.320 0.008 0.000 0.205 155 K C 1.796 178.421 176.600 0.042 0.000 1.050 155 K CA 1.450 57.761 56.287 0.039 0.000 0.938 155 K CB -0.057 32.469 32.500 0.043 0.000 0.718 155 K HN 0.025 nan 8.250 nan 0.000 0.442 156 D N 0.690 121.112 120.400 0.038 0.000 2.239 156 D HA -0.191 4.453 4.640 0.008 0.000 0.202 156 D C 0.879 177.201 176.300 0.038 0.000 0.993 156 D CA 1.541 55.563 54.000 0.037 0.000 0.874 156 D CB 0.081 40.896 40.800 0.025 0.000 0.922 156 D HN 0.198 nan 8.370 nan 0.000 0.464 157 D N -1.631 118.788 120.400 0.031 0.000 2.289 157 D HA -0.024 4.620 4.640 0.008 0.000 0.207 157 D C 1.961 178.284 176.300 0.038 0.000 0.966 157 D CA 1.156 55.172 54.000 0.027 0.000 0.868 157 D CB 0.029 40.835 40.800 0.010 0.000 0.943 157 D HN 0.301 nan 8.370 nan 0.000 0.514 158 T N -1.207 113.375 114.554 0.046 0.000 2.821 158 T HA -0.095 4.260 4.350 0.008 0.000 0.267 158 T C 2.141 176.887 174.700 0.077 0.000 1.046 158 T CA 0.485 62.619 62.100 0.058 0.000 1.139 158 T CB -0.518 68.387 68.868 0.061 0.000 0.871 158 T HN -0.039 nan 8.240 nan 0.000 0.454 159 V N 2.402 122.365 119.914 0.082 0.000 2.261 159 V HA -0.195 3.930 4.120 0.008 0.000 0.246 159 V C 2.634 178.809 176.094 0.135 0.000 1.047 159 V CA 1.942 64.303 62.300 0.101 0.000 1.015 159 V CB -0.700 31.178 31.823 0.091 0.000 0.642 159 V HN 0.391 nan 8.190 nan 0.000 0.446 160 D N -0.216 120.259 120.400 0.125 0.000 2.133 160 D HA -0.190 4.455 4.640 0.008 0.000 0.192 160 D C 2.210 178.661 176.300 0.251 0.000 1.001 160 D CA 1.439 55.558 54.000 0.197 0.000 0.844 160 D CB -0.225 40.631 40.800 0.094 0.000 0.944 160 D HN 0.444 nan 8.370 nan 0.000 0.447 161 E N 0.620 120.895 120.200 0.125 0.000 2.055 161 E HA -0.200 4.154 4.350 0.008 0.000 0.209 161 E C 2.570 179.245 176.600 0.125 0.000 1.036 161 E CA 0.551 57.007 56.400 0.094 0.000 0.849 161 E CB -0.898 28.831 29.700 0.049 0.000 0.767 161 E HN 0.337 nan 8.360 nan 0.000 0.461 162 L N -0.170 121.117 121.223 0.107 0.000 2.129 162 L HA -0.237 4.107 4.340 0.008 0.000 0.212 162 L C 2.530 179.459 176.870 0.099 0.000 1.087 162 L CA 1.472 56.351 54.840 0.066 0.000 0.757 162 L CB -0.421 41.676 42.059 0.062 0.000 0.896 162 L HN 0.156 nan 8.230 nan 0.000 0.434 163 Y N -0.406 119.928 120.300 0.057 0.000 2.153 163 Y HA -0.163 4.391 4.550 0.006 0.000 0.289 163 Y C 2.626 178.513 175.900 -0.020 0.000 1.119 163 Y CA 1.442 59.548 58.100 0.011 0.000 1.116 163 Y CB -0.281 38.181 38.460 0.003 0.000 1.004 163 Y HN 0.161 nan 8.280 nan 0.000 0.501 164 H N -0.230 118.862 119.070 0.037 0.000 2.567 164 H HA -0.102 4.458 4.556 0.007 0.000 0.276 164 H C 1.650 176.927 175.328 -0.085 0.000 1.016 164 H CA 0.925 56.944 56.048 -0.049 0.000 1.186 164 H CB 0.326 30.114 29.762 0.045 0.000 1.351 164 H HN 0.507 nan 8.280 nan 0.000 0.605 165 Q N 0.670 120.478 119.800 0.013 0.000 2.287 165 Q HA -0.044 4.300 4.340 0.008 0.000 0.201 165 Q C 2.287 178.240 176.000 -0.079 0.000 0.946 165 Q CA 0.110 55.898 55.803 -0.026 0.000 0.868 165 Q CB 0.137 28.865 28.738 -0.017 0.000 0.967 165 Q HN 0.355 nan 8.270 nan 0.000 0.516 166 L N 1.963 123.116 121.223 -0.116 0.000 2.046 166 L HA -0.145 4.200 4.340 0.008 0.000 0.208 166 L C 2.189 178.964 176.870 -0.159 0.000 1.077 166 L CA 2.224 56.991 54.840 -0.121 0.000 0.747 166 L CB -0.592 41.391 42.059 -0.128 0.000 0.896 166 L HN 0.246 nan 8.230 nan 0.000 0.432 167 E N -0.622 119.390 120.200 -0.312 0.000 2.187 167 E HA -0.285 4.070 4.350 0.008 0.000 0.199 167 E C 2.229 178.736 176.600 -0.156 0.000 1.004 167 E CA 1.746 57.952 56.400 -0.323 0.000 0.813 167 E CB 0.001 29.411 29.700 -0.484 0.000 0.736 167 E HN 0.507 nan 8.360 nan 0.000 0.468 168 R N -0.379 120.052 120.500 -0.114 0.000 2.100 168 R HA 0.022 4.367 4.340 0.008 0.000 0.220 168 R C 2.282 178.540 176.300 -0.069 0.000 1.091 168 R CA 1.034 57.090 56.100 -0.074 0.000 0.986 168 R CB -0.046 30.221 30.300 -0.055 0.000 0.888 168 R HN 0.199 nan 8.270 nan 0.000 0.444 169 E N 1.005 121.172 120.200 -0.055 0.000 2.072 169 E HA -0.108 4.246 4.350 0.008 0.000 0.191 169 E C 1.935 178.559 176.600 0.039 0.000 0.985 169 E CA 0.813 57.188 56.400 -0.041 0.000 0.801 169 E CB 0.026 29.739 29.700 0.021 0.000 0.750 169 E HN 0.245 nan 8.360 nan 0.000 0.452 170 L N 0.449 121.733 121.223 0.102 0.000 2.191 170 L HA -0.146 4.198 4.340 0.008 0.000 0.212 170 L C 2.259 179.210 176.870 0.136 0.000 1.103 170 L CA 0.728 55.687 54.840 0.198 0.000 0.769 170 L CB -0.197 41.897 42.059 0.059 0.000 0.908 170 L HN 0.234 nan 8.230 nan 0.000 0.438 171 M N -1.597 118.013 119.600 0.017 0.000 2.561 171 M HA -0.005 4.479 4.480 0.008 0.000 0.238 171 M C 1.805 178.071 176.300 -0.057 0.000 1.131 171 M CA 0.594 55.888 55.300 -0.010 0.000 1.046 171 M CB -0.362 32.220 32.600 -0.030 0.000 1.532 171 M HN 0.163 nan 8.290 nan 0.000 0.497 172 T N -0.015 114.450 114.554 -0.149 0.000 2.737 172 T HA -0.122 4.233 4.350 0.008 0.000 0.265 172 T C 1.512 176.074 174.700 -0.230 0.000 1.038 172 T CA 1.464 63.400 62.100 -0.274 0.000 1.144 172 T CB -0.378 68.175 68.868 -0.524 0.000 0.866 172 T HN 0.371 nan 8.240 nan 0.000 0.434 173 Y N 1.377 121.670 120.300 -0.012 0.000 2.352 173 Y HA -0.071 4.484 4.550 0.008 0.000 0.292 173 Y C 2.594 178.490 175.900 -0.008 0.000 1.136 173 Y CA 0.306 58.402 58.100 -0.006 0.000 1.227 173 Y CB -0.592 37.868 38.460 0.001 0.000 0.991 173 Y HN 0.081 nan 8.280 nan 0.000 0.545 174 V N -1.475 118.512 119.914 0.122 0.000 2.535 174 V HA -0.167 3.957 4.120 0.008 0.000 0.246 174 V C 1.818 177.927 176.094 0.025 0.000 1.045 174 V CA 0.914 63.252 62.300 0.063 0.000 1.058 174 V CB -0.767 31.084 31.823 0.047 0.000 0.689 174 V HN 0.282 nan 8.190 nan 0.000 0.461 175 L N 1.354 122.577 121.223 -0.001 0.000 2.675 175 L HA -0.000 4.344 4.340 0.008 0.000 0.238 175 L C 1.825 178.682 176.870 -0.021 0.000 1.155 175 L CA 1.378 56.207 54.840 -0.018 0.000 0.881 175 L CB -0.278 41.758 42.059 -0.038 0.000 1.008 175 L HN 0.733 nan 8.230 nan 0.000 0.443 176 E N -3.553 116.643 120.200 -0.008 0.000 2.703 176 E HA 0.176 4.530 4.350 0.008 0.000 0.214 176 E C -0.443 176.169 176.600 0.021 0.000 0.944 176 E CA -0.361 56.036 56.400 -0.005 0.000 1.299 176 E CB 0.557 30.238 29.700 -0.032 0.000 1.189 176 E HN 0.002 nan 8.360 nan 0.000 0.597 177 D N 0.090 120.512 120.400 0.035 0.000 2.795 177 D HA 0.159 4.803 4.640 0.008 0.000 0.206 177 D C -2.341 173.980 176.300 0.034 0.000 1.278 177 D CA -1.619 52.405 54.000 0.040 0.000 0.839 177 D CB 2.220 43.057 40.800 0.063 0.000 1.700 177 D HN -0.207 nan 8.370 nan 0.000 0.549 178 P HA 0.024 nan 4.420 nan 0.000 0.213 178 P C 1.503 178.809 177.300 0.010 0.000 1.170 178 P CA 0.729 63.837 63.100 0.013 0.000 0.889 178 P CB 0.462 32.167 31.700 0.008 0.000 0.782 179 R N -0.157 120.348 120.500 0.009 0.000 2.162 179 R HA -0.269 4.075 4.340 0.008 0.000 0.245 179 R C 2.098 178.397 176.300 -0.002 0.000 1.129 179 R CA 2.326 58.427 56.100 0.002 0.000 0.940 179 R CB -1.712 28.591 30.300 0.005 0.000 0.875 179 R HN 0.236 nan 8.270 nan 0.000 0.437 180 N N 0.291 118.998 118.700 0.012 0.000 2.161 180 N HA -0.264 4.480 4.740 0.008 0.000 0.199 180 N C 1.839 177.341 175.510 -0.014 0.000 0.990 180 N CA 2.572 55.628 53.050 0.010 0.000 0.902 180 N CB -0.561 37.962 38.487 0.060 0.000 1.074 180 N HN 0.270 nan 8.380 nan 0.000 0.556 181 I N 0.147 120.714 120.570 -0.005 0.000 2.237 181 I HA -0.462 3.712 4.170 0.008 0.000 0.245 181 I C 2.209 178.279 176.117 -0.079 0.000 1.013 181 I CA 1.715 63.001 61.300 -0.023 0.000 1.298 181 I CB -0.532 37.457 38.000 -0.017 0.000 0.995 181 I HN 0.216 nan 8.210 nan 0.000 0.422 182 K N 0.533 120.867 120.400 -0.109 0.000 2.074 182 K HA -0.206 4.119 4.320 0.008 0.000 0.209 182 K C 2.379 178.781 176.600 -0.330 0.000 1.048 182 K CA 1.710 57.866 56.287 -0.218 0.000 0.926 182 K CB -0.013 32.391 32.500 -0.159 0.000 0.713 182 K HN 0.369 nan 8.250 nan 0.000 0.444 183 R N -0.241 120.160 120.500 -0.165 0.000 2.062 183 R HA 0.044 4.389 4.340 0.008 0.000 0.226 183 R C 2.274 178.532 176.300 -0.069 0.000 1.125 183 R CA 1.315 57.359 56.100 -0.094 0.000 0.966 183 R CB -1.130 29.159 30.300 -0.017 0.000 0.861 183 R HN 0.172 nan 8.270 nan 0.000 0.433 184 A N 2.197 124.983 122.820 -0.058 0.000 1.940 184 A HA -0.115 4.210 4.320 0.008 0.000 0.219 184 A C 2.383 179.976 177.584 0.014 0.000 1.176 184 A CA 1.496 53.522 52.037 -0.018 0.000 0.631 184 A CB -0.498 18.512 19.000 0.017 0.000 0.814 184 A HN 0.215 nan 8.150 nan 0.000 0.446 185 M N -1.101 118.481 119.600 -0.030 0.000 2.115 185 M HA -0.250 4.235 4.480 0.008 0.000 0.258 185 M C 2.135 178.489 176.300 0.089 0.000 1.071 185 M CA 2.379 57.684 55.300 0.010 0.000 1.100 185 M CB -0.881 31.638 32.600 -0.135 0.000 1.292 185 M HN 0.681 nan 8.290 nan 0.000 0.415 186 H N -0.440 118.585 119.070 -0.076 0.000 2.390 186 H HA -0.180 4.381 4.556 0.008 0.000 0.298 186 H C 2.091 177.438 175.328 0.031 0.000 1.106 186 H CA 1.284 57.252 56.048 -0.133 0.000 1.297 186 H CB -0.100 29.588 29.762 -0.123 0.000 1.375 186 H HN 0.357 nan 8.280 nan 0.000 0.509 187 L N -0.585 120.722 121.223 0.139 0.000 2.093 187 L HA -0.168 4.177 4.340 0.008 0.000 0.208 187 L C 2.693 179.648 176.870 0.142 0.000 1.085 187 L CA 0.507 55.384 54.840 0.062 0.000 0.755 187 L CB -0.257 41.771 42.059 -0.051 0.000 0.904 187 L HN 0.181 nan 8.230 nan 0.000 0.435 188 S N -0.420 115.392 115.700 0.186 0.000 2.363 188 S HA -0.182 4.293 4.470 0.008 0.000 0.218 188 S C 1.797 176.550 174.600 0.255 0.000 1.035 188 S CA 1.377 59.690 58.200 0.188 0.000 1.043 188 S CB -0.326 62.960 63.200 0.144 0.000 0.986 188 S HN 0.216 nan 8.310 nan 0.000 0.423 189 F N 1.355 121.334 119.950 0.049 0.000 2.068 189 F HA -0.299 4.231 4.527 0.005 0.000 0.289 189 F C 2.407 178.208 175.800 0.001 0.000 1.089 189 F CA 1.810 59.799 58.000 -0.019 0.000 1.263 189 F CB -1.418 37.624 39.000 0.069 0.000 0.955 189 F HN 0.051 nan 8.300 nan 0.000 0.501 190 V N -0.369 119.770 119.914 0.375 0.000 2.287 190 V HA -0.349 3.775 4.120 0.008 0.000 0.248 190 V C 2.518 178.855 176.094 0.405 0.000 1.053 190 V CA 1.971 64.490 62.300 0.365 0.000 1.027 190 V CB -1.409 30.557 31.823 0.238 0.000 0.646 190 V HN 0.468 nan 8.190 nan 0.000 0.447 191 A N -0.575 122.468 122.820 0.370 0.000 1.940 191 A HA -0.256 4.069 4.320 0.008 0.000 0.219 191 A C 2.400 180.181 177.584 0.328 0.000 1.176 191 A CA 1.937 54.244 52.037 0.451 0.000 0.631 191 A CB -0.581 18.668 19.000 0.415 0.000 0.814 191 A HN 0.455 nan 8.150 nan 0.000 0.446 192 R N -1.603 118.969 120.500 0.120 0.000 2.189 192 R HA -0.104 4.240 4.340 0.008 0.000 0.223 192 R C 1.848 178.015 176.300 -0.220 0.000 1.092 192 R CA 0.913 56.835 56.100 -0.297 0.000 0.989 192 R CB -0.259 29.828 30.300 -0.355 0.000 0.876 192 R HN 0.651 nan 8.270 nan 0.000 0.457 193 H N -1.045 118.017 119.070 -0.014 0.000 2.363 193 H HA -0.105 4.457 4.556 0.009 0.000 0.301 193 H C 1.553 176.829 175.328 -0.087 0.000 1.074 193 H CA 1.374 57.372 56.048 -0.083 0.000 1.354 193 H CB -0.307 29.366 29.762 -0.149 0.000 1.397 193 H HN 0.262 nan 8.280 nan 0.000 0.516 194 Y N 1.018 121.394 120.300 0.128 0.000 2.224 194 Y HA -0.150 4.399 4.550 -0.002 0.000 0.289 194 Y C 2.769 178.682 175.900 0.021 0.000 1.146 194 Y CA 1.101 59.249 58.100 0.080 0.000 1.182 194 Y CB 0.185 38.700 38.460 0.092 0.000 0.983 194 Y HN 0.157 nan 8.280 nan 0.000 0.524 195 E N 0.600 120.853 120.200 0.089 0.000 2.106 195 E HA -0.186 4.169 4.350 0.008 0.000 0.192 195 E C 2.187 178.749 176.600 -0.064 0.000 0.984 195 E CA 0.784 57.154 56.400 -0.049 0.000 0.806 195 E CB 0.041 29.569 29.700 -0.286 0.000 0.750 195 E HN 0.342 nan 8.360 nan 0.000 0.458 196 R N 0.457 120.911 120.500 -0.078 0.000 2.082 196 R HA -0.115 4.230 4.340 0.008 0.000 0.234 196 R C 2.621 178.931 176.300 0.016 0.000 1.136 196 R CA 1.218 57.263 56.100 -0.092 0.000 0.935 196 R CB -0.935 29.346 30.300 -0.031 0.000 0.842 196 R HN 0.320 nan 8.270 nan 0.000 0.430 197 I N 0.732 121.380 120.570 0.130 0.000 2.181 197 I HA -0.343 3.831 4.170 0.008 0.000 0.247 197 I C 2.553 178.749 176.117 0.132 0.000 1.081 197 I CA 1.692 63.096 61.300 0.174 0.000 1.340 197 I CB -0.592 37.472 38.000 0.107 0.000 1.036 197 I HN 0.171 nan 8.210 nan 0.000 0.417 198 A N 0.090 122.961 122.820 0.084 0.000 1.873 198 A HA -0.251 4.074 4.320 0.008 0.000 0.215 198 A C 2.186 179.786 177.584 0.026 0.000 1.186 198 A CA 1.823 53.897 52.037 0.061 0.000 0.616 198 A CB -0.654 18.380 19.000 0.057 0.000 0.823 198 A HN 0.434 nan 8.150 nan 0.000 0.442 199 D N -0.962 119.416 120.400 -0.037 0.000 2.123 199 D HA -0.209 4.435 4.640 0.008 0.000 0.196 199 D C 1.637 177.894 176.300 -0.071 0.000 0.992 199 D CA 1.654 55.601 54.000 -0.088 0.000 0.833 199 D CB -0.213 40.477 40.800 -0.182 0.000 0.954 199 D HN 0.710 nan 8.370 nan 0.000 0.455 200 H N -0.040 119.020 119.070 -0.016 0.000 2.265 200 H HA -0.133 4.428 4.556 0.008 0.000 0.295 200 H C 2.143 177.460 175.328 -0.018 0.000 1.084 200 H CA 1.944 57.978 56.048 -0.023 0.000 1.261 200 H CB -0.061 29.684 29.762 -0.028 0.000 1.360 200 H HN 0.195 nan 8.280 nan 0.000 0.487 201 A N 0.744 123.647 122.820 0.138 0.000 1.933 201 A HA -0.208 4.117 4.320 0.008 0.000 0.218 201 A C 2.227 179.847 177.584 0.061 0.000 1.175 201 A CA 1.759 53.843 52.037 0.078 0.000 0.628 201 A CB -0.343 18.699 19.000 0.069 0.000 0.814 201 A HN 0.586 nan 8.150 nan 0.000 0.444 202 E N 0.310 120.540 120.200 0.050 0.000 2.208 202 E HA -0.190 4.165 4.350 0.008 0.000 0.193 202 E C 1.224 177.848 176.600 0.040 0.000 0.988 202 E CA 1.053 57.478 56.400 0.041 0.000 0.828 202 E CB -0.365 29.352 29.700 0.028 0.000 0.763 202 E HN 0.524 nan 8.360 nan 0.000 0.478 203 N N 0.960 119.679 118.700 0.033 0.000 2.061 203 N HA -0.155 4.590 4.740 0.008 0.000 0.193 203 N C 2.060 177.600 175.510 0.051 0.000 1.030 203 N CA 1.712 54.780 53.050 0.031 0.000 0.856 203 N CB -0.594 37.912 38.487 0.032 0.000 1.023 203 N HN 0.075 nan 8.380 nan 0.000 0.424 204 V N 1.479 121.421 119.914 0.047 0.000 2.343 204 V HA -0.183 3.941 4.120 0.008 0.000 0.247 204 V C 2.419 178.596 176.094 0.138 0.000 1.051 204 V CA 1.781 64.106 62.300 0.042 0.000 1.036 204 V CB -1.080 30.736 31.823 -0.012 0.000 0.654 204 V HN 0.317 nan 8.190 nan 0.000 0.451 205 A N -0.443 122.445 122.820 0.113 0.000 1.972 205 A HA -0.249 4.076 4.320 0.008 0.000 0.219 205 A C 2.174 179.837 177.584 0.132 0.000 1.169 205 A CA 1.966 54.078 52.037 0.126 0.000 0.635 205 A CB -0.432 18.619 19.000 0.085 0.000 0.810 205 A HN 0.609 nan 8.150 nan 0.000 0.446 206 E N -0.310 119.957 120.200 0.111 0.000 2.028 206 E HA -0.044 4.310 4.350 0.008 0.000 0.191 206 E C 2.329 179.036 176.600 0.177 0.000 0.988 206 E CA 1.099 57.564 56.400 0.108 0.000 0.799 206 E CB -0.316 29.417 29.700 0.056 0.000 0.755 206 E HN 0.578 nan 8.360 nan 0.000 0.447 207 A N 1.135 124.079 122.820 0.206 0.000 1.986 207 A HA -0.210 4.114 4.320 0.008 0.000 0.220 207 A C 2.275 180.145 177.584 0.478 0.000 1.171 207 A CA 1.883 54.127 52.037 0.346 0.000 0.640 207 A CB -0.763 18.418 19.000 0.302 0.000 0.811 207 A HN 0.323 nan 8.150 nan 0.000 0.451 208 A N -0.140 122.938 122.820 0.429 0.000 1.832 208 A HA -0.072 4.253 4.320 0.008 0.000 0.214 208 A C 2.033 179.655 177.584 0.063 0.000 1.200 208 A CA 1.524 53.686 52.037 0.209 0.000 0.610 208 A CB -0.781 18.368 19.000 0.248 0.000 0.842 208 A HN 0.426 nan 8.150 nan 0.000 0.444 209 I N -1.606 119.027 120.570 0.105 0.000 2.229 209 I HA -0.319 3.855 4.170 0.008 0.000 0.250 209 I C 2.244 178.423 176.117 0.103 0.000 1.096 209 I CA 1.895 63.243 61.300 0.080 0.000 1.358 209 I CB -0.318 37.736 38.000 0.091 0.000 1.047 209 I HN 0.575 nan 8.210 nan 0.000 0.422 210 Y N 0.851 121.167 120.300 0.027 0.000 2.181 210 Y HA -0.267 4.287 4.550 0.007 0.000 0.253 210 Y C 2.376 178.272 175.900 -0.006 0.000 1.066 210 Y CA 1.939 60.054 58.100 0.026 0.000 1.060 210 Y CB -1.043 37.453 38.460 0.061 0.000 1.002 210 Y HN 0.101 nan 8.280 nan 0.000 0.475 211 L N 0.825 121.978 121.223 -0.116 0.000 2.082 211 L HA -0.337 4.007 4.340 0.008 0.000 0.223 211 L C 2.294 179.010 176.870 -0.257 0.000 1.086 211 L CA 3.088 57.778 54.840 -0.250 0.000 0.793 211 L CB -2.117 39.834 42.059 -0.181 0.000 0.896 211 L HN 0.696 nan 8.230 nan 0.000 0.441 212 S N 1.446 117.020 115.700 -0.210 0.000 2.404 212 S HA -0.304 4.170 4.470 0.008 0.000 0.230 212 S C 1.551 176.072 174.600 -0.131 0.000 1.046 212 S CA 2.100 60.197 58.200 -0.172 0.000 1.135 212 S CB -1.008 62.118 63.200 -0.123 0.000 1.056 212 S HN 0.749 nan 8.310 nan 0.000 0.426 213 E N 1.986 122.120 120.200 -0.109 0.000 2.505 213 E HA 0.312 4.666 4.350 0.008 0.000 0.197 213 E C 1.099 177.640 176.600 -0.098 0.000 1.111 213 E CA 0.303 56.653 56.400 -0.084 0.000 0.887 213 E CB -0.813 28.853 29.700 -0.057 0.000 0.913 213 E HN 0.632 nan 8.360 nan 0.000 0.517 214 G N 0.000 108.720 108.800 -0.133 0.000 5.446 214 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 214 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 214 G CA 0.000 45.022 45.100 -0.129 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925