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 2bre_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASETFEFQAE ITQLMSLIIN TVYSNKEIFL RELISNASDA LDKIRYKSLS DATA SEQUENCE DPKQLETEPD LFIRITPKPE QKVLEIRDSG IGMTKAELIN NLGTIAKSGT DATA SEQUENCE KAFMEALSAG ADVSMIGQFG VGFYSLFLVA DRVQVISKSN DDEQYIWESN DATA SEQUENCE AGGSFTVTLD EVNERIGRGT ILRLFLKDDQ LEYLEEKRIK EVIKRHSEFV DATA SEQUENCE AYPIQLVVTK EVEKEVPI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.618 177.584 0.056 0.000 1.274 2 A CA 0.000 52.059 52.037 0.036 0.000 0.836 2 A CB 0.000 19.016 19.000 0.027 0.000 0.831 3 S N 1.646 117.372 115.700 0.043 0.000 2.572 3 S HA 0.548 5.015 4.470 -0.006 0.000 0.279 3 S C -0.030 174.579 174.600 0.015 0.000 1.341 3 S CA 0.048 58.279 58.200 0.053 0.000 1.043 3 S CB 1.330 64.549 63.200 0.032 0.000 0.887 3 S HN 0.838 nan 8.310 nan 0.000 0.516 4 E N 0.577 120.795 120.200 0.029 0.000 2.222 4 E HA 0.427 4.773 4.350 -0.006 0.000 0.267 4 E C -1.167 175.325 176.600 -0.181 0.000 0.884 4 E CA -0.637 55.713 56.400 -0.083 0.000 0.764 4 E CB 1.662 31.374 29.700 0.020 0.000 1.169 4 E HN 0.737 nan 8.360 nan 0.000 0.413 5 T N 3.692 118.005 114.554 -0.400 0.000 2.824 5 T HA 0.514 4.861 4.350 -0.006 0.000 0.280 5 T C -0.993 173.226 174.700 -0.803 0.000 0.995 5 T CA -0.277 61.556 62.100 -0.445 0.000 1.009 5 T CB 0.276 68.963 68.868 -0.302 0.000 0.955 5 T HN 0.253 nan 8.240 nan 0.000 0.452 6 F N 0.674 120.187 119.950 -0.729 0.000 2.603 6 F HA 0.458 4.982 4.527 -0.006 0.000 0.317 6 F C 0.506 175.819 175.800 -0.813 0.000 1.066 6 F CA -1.121 56.392 58.000 -0.813 0.000 0.941 6 F CB 1.829 40.163 39.000 -1.109 0.000 1.291 6 F HN 0.406 nan 8.300 nan 0.000 0.472 7 E N 1.106 121.192 120.200 -0.190 0.000 2.191 7 E HA 0.364 4.711 4.350 -0.006 0.000 0.274 7 E C -1.223 175.501 176.600 0.205 0.000 0.948 7 E CA -0.740 55.661 56.400 0.003 0.000 0.802 7 E CB 1.784 31.520 29.700 0.061 0.000 1.137 7 E HN 0.271 nan 8.360 nan 0.000 0.397 8 F N 1.322 121.466 119.950 0.323 0.000 2.440 8 F HA 0.006 4.529 4.527 -0.006 0.000 0.323 8 F C 1.455 177.378 175.800 0.205 0.000 1.192 8 F CA -0.134 58.094 58.000 0.380 0.000 1.252 8 F CB 0.450 39.642 39.000 0.319 0.000 1.214 8 F HN 0.150 nan 8.300 nan 0.000 0.578 9 Q N 1.028 121.060 119.800 0.387 0.000 2.364 9 Q HA 0.151 4.487 4.340 -0.006 0.000 0.267 9 Q C 1.137 177.242 176.000 0.175 0.000 0.999 9 Q CA 0.395 56.328 55.803 0.218 0.000 0.886 9 Q CB 0.976 29.813 28.738 0.164 0.000 1.243 9 Q HN 0.866 nan 8.270 nan 0.000 0.415 10 A N 3.780 126.667 122.820 0.111 0.000 1.896 10 A HA -0.307 4.009 4.320 -0.006 0.000 0.220 10 A C 1.748 179.342 177.584 0.017 0.000 1.206 10 A CA 2.300 54.373 52.037 0.060 0.000 0.647 10 A CB -0.357 18.666 19.000 0.039 0.000 0.828 10 A HN 0.796 nan 8.150 nan 0.000 0.455 11 E N -0.182 120.026 120.200 0.013 0.000 2.160 11 E HA -0.133 4.214 4.350 -0.006 0.000 0.195 11 E C 1.769 178.324 176.600 -0.076 0.000 0.991 11 E CA 1.283 57.668 56.400 -0.024 0.000 0.810 11 E CB -0.349 29.348 29.700 -0.005 0.000 0.742 11 E HN 0.768 nan 8.360 nan 0.000 0.466 12 I N 0.303 120.830 120.570 -0.071 0.000 2.286 12 I HA -0.224 3.943 4.170 -0.006 0.000 0.245 12 I C 1.994 177.923 176.117 -0.314 0.000 1.104 12 I CA 1.183 62.351 61.300 -0.221 0.000 1.397 12 I CB -0.431 37.515 38.000 -0.089 0.000 1.072 12 I HN 0.087 nan 8.210 nan 0.000 0.417 13 T N 0.297 114.716 114.554 -0.224 0.000 2.788 13 T HA -0.215 4.131 4.350 -0.006 0.000 0.268 13 T C 1.883 176.455 174.700 -0.214 0.000 1.044 13 T CA 1.325 63.263 62.100 -0.270 0.000 1.139 13 T CB -0.235 68.560 68.868 -0.121 0.000 0.867 13 T HN 0.402 nan 8.240 nan 0.000 0.454 14 Q N 0.061 119.772 119.800 -0.149 0.000 2.050 14 Q HA -0.053 4.283 4.340 -0.006 0.000 0.202 14 Q C 2.334 178.248 176.000 -0.144 0.000 0.980 14 Q CA 1.095 56.824 55.803 -0.124 0.000 0.840 14 Q CB -0.327 28.356 28.738 -0.091 0.000 0.898 14 Q HN 0.316 nan 8.270 nan 0.000 0.424 15 L N 0.306 121.432 121.223 -0.162 0.000 2.017 15 L HA -0.155 4.182 4.340 -0.006 0.000 0.208 15 L C 2.105 178.894 176.870 -0.135 0.000 1.073 15 L CA 1.705 56.465 54.840 -0.134 0.000 0.745 15 L CB -0.317 41.663 42.059 -0.132 0.000 0.894 15 L HN 0.254 nan 8.230 nan 0.000 0.432 16 M N -1.617 117.843 119.600 -0.233 0.000 2.108 16 M HA -0.227 4.250 4.480 -0.006 0.000 0.261 16 M C 2.506 178.638 176.300 -0.280 0.000 1.066 16 M CA 1.999 57.126 55.300 -0.289 0.000 1.107 16 M CB -0.559 31.725 32.600 -0.526 0.000 1.356 16 M HN 0.424 nan 8.290 nan 0.000 0.406 17 S N 0.753 116.311 115.700 -0.235 0.000 2.382 17 S HA -0.124 4.343 4.470 -0.006 0.000 0.228 17 S C 1.791 176.324 174.600 -0.111 0.000 1.027 17 S CA 1.002 59.098 58.200 -0.173 0.000 0.991 17 S CB -0.230 62.887 63.200 -0.140 0.000 0.823 17 S HN 0.495 nan 8.310 nan 0.000 0.469 18 L N 0.570 121.734 121.223 -0.099 0.000 2.056 18 L HA 0.045 4.382 4.340 -0.006 0.000 0.207 18 L C 2.164 179.013 176.870 -0.035 0.000 1.078 18 L CA 1.442 56.239 54.840 -0.071 0.000 0.749 18 L CB -0.286 41.718 42.059 -0.092 0.000 0.901 18 L HN 0.376 nan 8.230 nan 0.000 0.433 19 I N -0.214 120.349 120.570 -0.012 0.000 2.252 19 I HA -0.318 3.848 4.170 -0.006 0.000 0.245 19 I C 2.428 178.587 176.117 0.071 0.000 1.102 19 I CA 1.475 62.807 61.300 0.052 0.000 1.385 19 I CB -0.151 37.927 38.000 0.129 0.000 1.064 19 I HN 0.309 nan 8.210 nan 0.000 0.414 20 I N 0.889 121.482 120.570 0.038 0.000 2.614 20 I HA -0.245 3.922 4.170 -0.006 0.000 0.258 20 I C 1.753 177.891 176.117 0.035 0.000 1.189 20 I CA 1.384 62.719 61.300 0.058 0.000 1.462 20 I CB -0.136 37.851 38.000 -0.022 0.000 1.092 20 I HN 0.317 nan 8.210 nan 0.000 0.442 21 N N -0.106 118.599 118.700 0.009 0.000 2.322 21 N HA 0.003 4.739 4.740 -0.006 0.000 0.181 21 N C 0.766 176.293 175.510 0.028 0.000 1.088 21 N CA 0.173 53.230 53.050 0.011 0.000 0.885 21 N CB 0.134 38.613 38.487 -0.012 0.000 1.013 21 N HN 0.195 nan 8.380 nan 0.000 0.472 22 T N 0.941 115.518 114.554 0.038 0.000 2.937 22 T HA 0.072 4.418 4.350 -0.006 0.000 0.316 22 T C 1.414 176.172 174.700 0.096 0.000 1.079 22 T CA -0.120 62.016 62.100 0.061 0.000 1.131 22 T CB 0.776 69.683 68.868 0.066 0.000 1.000 22 T HN 0.023 nan 8.240 nan 0.000 0.549 23 V N 3.738 123.711 119.914 0.099 0.000 3.499 23 V HA 0.334 4.450 4.120 -0.006 0.000 0.308 23 V C 0.538 176.711 176.094 0.133 0.000 1.319 23 V CA -0.712 61.645 62.300 0.095 0.000 1.194 23 V CB -1.832 30.026 31.823 0.059 0.000 1.072 23 V HN 0.806 nan 8.190 nan 0.000 0.426 24 Y N 2.677 123.000 120.300 0.039 0.000 2.881 24 Y HA 0.072 4.618 4.550 -0.006 0.000 0.335 24 Y C 1.857 177.795 175.900 0.062 0.000 1.263 24 Y CA 0.695 58.825 58.100 0.049 0.000 1.572 24 Y CB 1.097 39.592 38.460 0.059 0.000 1.237 24 Y HN 0.484 nan 8.280 nan 0.000 0.568 25 S N 2.422 117.915 115.700 -0.346 0.000 2.388 25 S HA -0.123 4.344 4.470 -0.006 0.000 0.223 25 S C 1.105 175.569 174.600 -0.227 0.000 1.034 25 S CA 0.694 58.763 58.200 -0.218 0.000 0.963 25 S CB -0.292 62.804 63.200 -0.173 0.000 0.827 25 S HN 0.722 nan 8.310 nan 0.000 0.481 26 N N 2.181 120.556 118.700 -0.541 0.000 3.210 26 N HA 0.176 4.912 4.740 -0.006 0.000 0.314 26 N C 0.685 176.262 175.510 0.112 0.000 1.291 26 N CA -0.047 52.879 53.050 -0.207 0.000 1.202 26 N CB -0.333 38.022 38.487 -0.220 0.000 1.475 26 N HN 0.430 nan 8.380 nan 0.000 0.554 27 K N 0.031 120.548 120.400 0.195 0.000 2.283 27 K HA -0.166 4.151 4.320 -0.006 0.000 0.202 27 K C 1.395 178.160 176.600 0.275 0.000 1.048 27 K CA 0.991 57.456 56.287 0.298 0.000 0.948 27 K CB 0.129 32.777 32.500 0.247 0.000 0.742 27 K HN 0.636 nan 8.250 nan 0.000 0.458 28 E N 1.653 121.998 120.200 0.240 0.000 2.331 28 E HA -0.213 4.134 4.350 -0.006 0.000 0.199 28 E C 1.701 178.235 176.600 -0.111 0.000 1.008 28 E CA 1.199 57.663 56.400 0.107 0.000 0.843 28 E CB -0.734 29.123 29.700 0.261 0.000 0.761 28 E HN 0.477 nan 8.360 nan 0.000 0.507 29 I N -0.193 120.353 120.570 -0.039 0.000 2.850 29 I HA -0.130 4.037 4.170 -0.006 0.000 0.266 29 I C 2.258 178.270 176.117 -0.175 0.000 1.257 29 I CA 0.817 62.010 61.300 -0.180 0.000 1.465 29 I CB -0.927 37.033 38.000 -0.067 0.000 1.091 29 I HN 0.166 nan 8.210 nan 0.000 0.467 30 F N 0.688 120.555 119.950 -0.137 0.000 2.171 30 F HA -0.111 4.412 4.527 -0.006 0.000 0.300 30 F C 1.951 177.661 175.800 -0.150 0.000 1.090 30 F CA 1.201 59.107 58.000 -0.156 0.000 1.293 30 F CB -1.055 37.825 39.000 -0.201 0.000 1.013 30 F HN 0.142 nan 8.300 nan 0.000 0.486 31 L N 1.329 121.614 121.223 -1.563 0.000 2.046 31 L HA -0.108 4.229 4.340 -0.006 0.000 0.208 31 L C 2.835 179.454 176.870 -0.418 0.000 1.077 31 L CA 1.879 56.074 54.840 -1.075 0.000 0.747 31 L CB -0.994 40.457 42.059 -1.015 0.000 0.896 31 L HN 0.338 nan 8.230 nan 0.000 0.432 32 R N -0.715 119.598 120.500 -0.311 0.000 2.091 32 R HA -0.177 4.159 4.340 -0.006 0.000 0.238 32 R C 2.010 178.244 176.300 -0.111 0.000 1.136 32 R CA 1.619 57.632 56.100 -0.144 0.000 0.959 32 R CB -0.195 30.033 30.300 -0.121 0.000 0.856 32 R HN 0.385 nan 8.270 nan 0.000 0.437 33 E N 0.912 121.038 120.200 -0.124 0.000 2.077 33 E HA -0.191 4.155 4.350 -0.006 0.000 0.193 33 E C 2.141 178.710 176.600 -0.051 0.000 0.989 33 E CA 1.215 57.572 56.400 -0.071 0.000 0.800 33 E CB -0.250 29.416 29.700 -0.057 0.000 0.746 33 E HN 0.462 nan 8.360 nan 0.000 0.452 34 L N 0.226 121.410 121.223 -0.065 0.000 2.109 34 L HA -0.052 4.284 4.340 -0.006 0.000 0.207 34 L C 2.560 179.408 176.870 -0.037 0.000 1.086 34 L CA 0.667 55.490 54.840 -0.029 0.000 0.760 34 L CB -0.383 41.672 42.059 -0.008 0.000 0.910 34 L HN 0.059 nan 8.230 nan 0.000 0.437 35 I N -0.664 119.872 120.570 -0.056 0.000 2.315 35 I HA -0.267 3.900 4.170 -0.006 0.000 0.248 35 I C 2.857 178.964 176.117 -0.017 0.000 1.117 35 I CA 1.204 62.485 61.300 -0.033 0.000 1.404 35 I CB -0.200 37.782 38.000 -0.031 0.000 1.071 35 I HN 0.210 nan 8.210 nan 0.000 0.419 36 S N 1.132 116.821 115.700 -0.019 0.000 2.368 36 S HA -0.179 4.287 4.470 -0.006 0.000 0.225 36 S C 1.842 176.430 174.600 -0.021 0.000 1.030 36 S CA 1.736 59.932 58.200 -0.006 0.000 0.999 36 S CB -0.259 62.934 63.200 -0.012 0.000 0.844 36 S HN 0.394 nan 8.310 nan 0.000 0.459 37 N N 1.804 120.483 118.700 -0.035 0.000 2.142 37 N HA 0.076 4.812 4.740 -0.006 0.000 0.186 37 N C 1.884 177.347 175.510 -0.077 0.000 1.023 37 N CA 1.333 54.350 53.050 -0.054 0.000 0.852 37 N CB -0.909 37.550 38.487 -0.047 0.000 0.998 37 N HN 0.504 nan 8.380 nan 0.000 0.424 38 A N 0.101 122.876 122.820 -0.074 0.000 1.902 38 A HA -0.149 4.168 4.320 -0.006 0.000 0.217 38 A C 2.433 179.923 177.584 -0.156 0.000 1.181 38 A CA 2.018 53.986 52.037 -0.116 0.000 0.623 38 A CB -1.033 17.909 19.000 -0.096 0.000 0.818 38 A HN 0.322 nan 8.150 nan 0.000 0.443 39 S N -0.295 115.356 115.700 -0.083 0.000 2.370 39 S HA -0.205 4.262 4.470 -0.006 0.000 0.226 39 S C 1.696 176.270 174.600 -0.043 0.000 1.033 39 S CA 1.807 59.989 58.200 -0.030 0.000 1.011 39 S CB -0.550 62.724 63.200 0.122 0.000 0.852 39 S HN 0.572 nan 8.310 nan 0.000 0.457 40 D N 1.407 121.783 120.400 -0.040 0.000 2.117 40 D HA -0.017 4.619 4.640 -0.006 0.000 0.197 40 D C 2.256 178.506 176.300 -0.083 0.000 0.987 40 D CA 1.347 55.321 54.000 -0.043 0.000 0.829 40 D CB -0.753 40.015 40.800 -0.054 0.000 0.961 40 D HN 0.494 nan 8.370 nan 0.000 0.460 41 A N 0.637 123.383 122.820 -0.124 0.000 1.940 41 A HA -0.143 4.174 4.320 -0.006 0.000 0.219 41 A C 2.397 179.878 177.584 -0.172 0.000 1.176 41 A CA 0.993 52.943 52.037 -0.144 0.000 0.631 41 A CB -0.789 18.113 19.000 -0.164 0.000 0.814 41 A HN 0.217 nan 8.150 nan 0.000 0.446 42 L N -0.613 120.444 121.223 -0.277 0.000 2.093 42 L HA -0.174 4.163 4.340 -0.006 0.000 0.208 42 L C 2.029 178.800 176.870 -0.164 0.000 1.085 42 L CA 1.303 55.897 54.840 -0.411 0.000 0.755 42 L CB -0.580 40.837 42.059 -1.071 0.000 0.904 42 L HN 0.296 nan 8.230 nan 0.000 0.435 43 D N 0.244 120.627 120.400 -0.029 0.000 2.144 43 D HA -0.170 4.467 4.640 -0.006 0.000 0.199 43 D C 2.172 178.515 176.300 0.072 0.000 0.984 43 D CA 1.145 55.208 54.000 0.105 0.000 0.834 43 D CB -0.013 40.841 40.800 0.090 0.000 0.955 43 D HN 0.274 nan 8.370 nan 0.000 0.465 44 K N 0.225 120.633 120.400 0.013 0.000 2.057 44 K HA -0.085 4.232 4.320 -0.006 0.000 0.207 44 K C 2.292 178.931 176.600 0.064 0.000 1.049 44 K CA 0.941 57.250 56.287 0.036 0.000 0.931 44 K CB -0.143 32.346 32.500 -0.017 0.000 0.714 44 K HN 0.260 nan 8.250 nan 0.000 0.440 45 I N -0.499 120.075 120.570 0.007 0.000 2.252 45 I HA -0.194 3.973 4.170 -0.006 0.000 0.245 45 I C 2.553 178.691 176.117 0.035 0.000 1.102 45 I CA 1.043 62.343 61.300 0.001 0.000 1.385 45 I CB -0.396 37.577 38.000 -0.045 0.000 1.064 45 I HN 0.009 nan 8.210 nan 0.000 0.414 46 R N 0.396 120.935 120.500 0.064 0.000 2.080 46 R HA -0.252 4.084 4.340 -0.006 0.000 0.236 46 R C 2.595 178.961 176.300 0.109 0.000 1.137 46 R CA 2.152 58.310 56.100 0.097 0.000 0.943 46 R CB -0.620 29.773 30.300 0.155 0.000 0.846 46 R HN 0.387 nan 8.270 nan 0.000 0.431 47 Y N 1.436 121.745 120.300 0.014 0.000 2.114 47 Y HA -0.303 4.244 4.550 -0.006 0.000 0.282 47 Y C 2.243 178.142 175.900 -0.001 0.000 1.165 47 Y CA 2.269 60.373 58.100 0.006 0.000 1.148 47 Y CB -0.250 38.210 38.460 0.001 0.000 0.972 47 Y HN 0.012 nan 8.280 nan 0.000 0.504 48 K N -0.181 120.217 120.400 -0.003 0.000 2.209 48 K HA -0.140 4.176 4.320 -0.006 0.000 0.204 48 K C 2.097 178.634 176.600 -0.106 0.000 1.048 48 K CA 1.425 57.656 56.287 -0.094 0.000 0.940 48 K CB -0.314 32.185 32.500 -0.001 0.000 0.729 48 K HN 0.465 nan 8.250 nan 0.000 0.451 49 S N 0.271 115.934 115.700 -0.061 0.000 2.522 49 S HA -0.016 4.450 4.470 -0.006 0.000 0.227 49 S C 1.871 176.431 174.600 -0.067 0.000 0.986 49 S CA 0.206 58.377 58.200 -0.047 0.000 0.929 49 S CB -0.323 62.870 63.200 -0.012 0.000 0.769 49 S HN 0.290 nan 8.310 nan 0.000 0.529 50 L N 2.055 123.211 121.223 -0.112 0.000 2.012 50 L HA -0.114 4.222 4.340 -0.006 0.000 0.210 50 L C 2.966 179.772 176.870 -0.106 0.000 1.073 50 L CA 1.773 56.545 54.840 -0.112 0.000 0.748 50 L CB -0.730 41.223 42.059 -0.177 0.000 0.891 50 L HN 0.619 nan 8.230 nan 0.000 0.431 51 S N -3.271 112.347 115.700 -0.137 0.000 2.503 51 S HA 0.010 4.477 4.470 -0.006 0.000 0.215 51 S C 0.601 175.158 174.600 -0.071 0.000 1.003 51 S CA -0.087 58.053 58.200 -0.100 0.000 0.910 51 S CB 0.325 63.454 63.200 -0.119 0.000 0.790 51 S HN 0.284 nan 8.310 nan 0.000 0.514 52 D N 1.932 122.290 120.400 -0.071 0.000 2.656 52 D HA 0.329 4.965 4.640 -0.006 0.000 0.303 52 D C -2.050 174.228 176.300 -0.036 0.000 1.199 52 D CA -2.052 51.920 54.000 -0.047 0.000 0.797 52 D CB 1.400 42.173 40.800 -0.045 0.000 1.170 52 D HN 0.042 nan 8.370 nan 0.000 0.509 53 P HA -0.186 nan 4.420 nan 0.000 0.222 53 P C 1.303 178.596 177.300 -0.011 0.000 1.142 53 P CA 0.597 63.686 63.100 -0.017 0.000 0.788 53 P CB 0.483 32.175 31.700 -0.013 0.000 0.767 54 K N -0.018 120.375 120.400 -0.012 0.000 2.280 54 K HA -0.144 4.173 4.320 -0.006 0.000 0.202 54 K C 2.177 178.773 176.600 -0.007 0.000 1.047 54 K CA 0.894 57.176 56.287 -0.007 0.000 0.942 54 K CB -0.112 32.383 32.500 -0.008 0.000 0.739 54 K HN 0.013 nan 8.250 nan 0.000 0.457 55 Q N 0.232 120.026 119.800 -0.011 0.000 2.291 55 Q HA -0.118 4.219 4.340 -0.006 0.000 0.206 55 Q C 1.852 177.847 176.000 -0.009 0.000 0.976 55 Q CA 0.961 56.757 55.803 -0.012 0.000 0.875 55 Q CB 0.052 28.779 28.738 -0.017 0.000 0.927 55 Q HN 0.417 nan 8.270 nan 0.000 0.450 56 L N -0.070 121.150 121.223 -0.005 0.000 2.446 56 L HA -0.040 4.296 4.340 -0.006 0.000 0.219 56 L C 1.911 178.786 176.870 0.008 0.000 1.116 56 L CA 0.285 55.126 54.840 0.001 0.000 0.844 56 L CB -0.119 41.945 42.059 0.009 0.000 0.970 56 L HN 0.153 nan 8.230 nan 0.000 0.457 57 E N 0.040 120.245 120.200 0.007 0.000 2.209 57 E HA -0.219 4.128 4.350 -0.006 0.000 0.196 57 E C 1.988 178.596 176.600 0.014 0.000 0.993 57 E CA 1.797 58.204 56.400 0.011 0.000 0.819 57 E CB -0.033 29.672 29.700 0.008 0.000 0.745 57 E HN 0.571 nan 8.360 nan 0.000 0.477 58 T N -1.348 113.212 114.554 0.009 0.000 2.962 58 T HA -0.122 4.224 4.350 -0.006 0.000 0.270 58 T C 0.819 175.530 174.700 0.019 0.000 1.088 58 T CA 0.964 63.071 62.100 0.011 0.000 1.127 58 T CB 0.188 69.058 68.868 0.004 0.000 0.883 58 T HN -0.056 nan 8.240 nan 0.000 0.493 59 E N 0.969 121.182 120.200 0.021 0.000 2.721 59 E HA 0.233 4.579 4.350 -0.006 0.000 0.392 59 E C -2.384 174.246 176.600 0.049 0.000 1.068 59 E CA -1.613 54.812 56.400 0.043 0.000 0.744 59 E CB 0.889 30.603 29.700 0.023 0.000 1.593 59 E HN -0.021 nan 8.360 nan 0.000 0.382 60 P HA -0.114 nan 4.420 nan 0.000 0.217 60 P C -0.296 177.059 177.300 0.091 0.000 1.148 60 P CA 0.881 64.017 63.100 0.060 0.000 0.828 60 P CB 0.309 32.039 31.700 0.051 0.000 0.783 61 D N 0.528 121.018 120.400 0.151 0.000 2.264 61 D HA 0.275 4.912 4.640 -0.006 0.000 0.250 61 D C 0.272 176.724 176.300 0.253 0.000 1.113 61 D CA -0.094 54.050 54.000 0.241 0.000 0.871 61 D CB 0.899 41.889 40.800 0.316 0.000 1.167 61 D HN 0.091 nan 8.370 nan 0.000 0.447 62 L N 4.130 125.476 121.223 0.206 0.000 2.262 62 L HA 0.467 4.803 4.340 -0.006 0.000 0.288 62 L C -0.426 176.551 176.870 0.178 0.000 1.035 62 L CA -0.740 54.135 54.840 0.058 0.000 0.820 62 L CB -0.306 41.827 42.059 0.124 0.000 1.204 62 L HN 0.329 nan 8.230 nan 0.000 0.424 63 F N 2.120 122.055 119.950 -0.025 0.000 2.745 63 F HA 0.750 5.275 4.527 -0.002 0.000 0.316 63 F C -1.280 174.494 175.800 -0.043 0.000 1.155 63 F CA -1.255 56.749 58.000 0.008 0.000 0.937 63 F CB 1.339 40.352 39.000 0.021 0.000 1.361 63 F HN 0.032 nan 8.300 nan 0.000 0.472 64 I N 1.698 122.411 120.570 0.239 0.000 2.545 64 I HA 0.591 4.757 4.170 -0.006 0.000 0.292 64 I C -0.898 175.392 176.117 0.287 0.000 1.040 64 I CA -0.748 60.628 61.300 0.127 0.000 1.068 64 I CB 2.319 40.356 38.000 0.062 0.000 1.251 64 I HN 0.725 nan 8.210 nan 0.000 0.424 65 R N 6.333 126.982 120.500 0.248 0.000 2.574 65 R HA 0.610 4.946 4.340 -0.006 0.000 0.288 65 R C -1.728 174.636 176.300 0.107 0.000 1.004 65 R CA -0.555 55.663 56.100 0.197 0.000 0.895 65 R CB 1.387 31.846 30.300 0.265 0.000 1.191 65 R HN 0.455 nan 8.270 nan 0.000 0.444 66 I N 3.925 124.537 120.570 0.071 0.000 2.362 66 I HA 0.307 4.473 4.170 -0.006 0.000 0.289 66 I C -0.495 175.647 176.117 0.042 0.000 0.994 66 I CA -0.480 60.852 61.300 0.053 0.000 1.158 66 I CB 1.668 39.697 38.000 0.048 0.000 1.315 66 I HN 0.634 nan 8.210 nan 0.000 0.451 67 T N 7.824 122.400 114.554 0.036 0.000 2.912 67 T HA 0.382 4.729 4.350 -0.006 0.000 0.326 67 T C -2.573 172.136 174.700 0.015 0.000 1.080 67 T CA -1.293 60.821 62.100 0.023 0.000 1.000 67 T CB 1.604 70.483 68.868 0.018 0.000 1.008 67 T HN 0.236 nan 8.240 nan 0.000 0.473 68 P HA 0.377 nan 4.420 nan 0.000 0.280 68 P C -0.556 176.746 177.300 0.003 0.000 1.244 68 P CA -0.626 62.486 63.100 0.019 0.000 0.784 68 P CB 0.666 32.386 31.700 0.034 0.000 0.913 69 K N 4.496 124.889 120.400 -0.011 0.000 2.753 69 K HA 0.203 4.520 4.320 -0.006 0.000 0.185 69 K C -1.812 174.782 176.600 -0.009 0.000 1.071 69 K CA -1.585 54.693 56.287 -0.014 0.000 0.999 69 K CB 1.411 33.891 32.500 -0.033 0.000 1.244 69 K HN 0.328 nan 8.250 nan 0.000 0.594 70 P HA -0.247 nan 4.420 nan 0.000 0.216 70 P C 0.799 178.107 177.300 0.013 0.000 1.153 70 P CA 1.376 64.482 63.100 0.009 0.000 0.858 70 P CB 0.453 32.159 31.700 0.010 0.000 0.789 71 E N 0.159 120.367 120.200 0.013 0.000 2.118 71 E HA -0.187 4.160 4.350 -0.006 0.000 0.195 71 E C 2.034 178.651 176.600 0.029 0.000 0.992 71 E CA 1.271 57.682 56.400 0.020 0.000 0.804 71 E CB -0.344 29.367 29.700 0.018 0.000 0.741 71 E HN 0.534 nan 8.360 nan 0.000 0.458 72 Q N -0.245 119.569 119.800 0.024 0.000 2.319 72 Q HA 0.108 4.445 4.340 -0.006 0.000 0.202 72 Q C -0.250 175.775 176.000 0.042 0.000 0.896 72 Q CA -0.124 55.704 55.803 0.042 0.000 0.942 72 Q CB 0.400 29.153 28.738 0.024 0.000 1.083 72 Q HN 0.079 nan 8.270 nan 0.000 0.510 73 K N 0.171 120.584 120.400 0.021 0.000 3.150 73 K HA -0.155 4.161 4.320 -0.006 0.000 0.267 73 K C -1.183 175.402 176.600 -0.025 0.000 1.028 73 K CA 0.116 56.417 56.287 0.023 0.000 0.753 73 K CB -1.664 30.872 32.500 0.061 0.000 1.288 73 K HN 0.018 nan 8.250 nan 0.000 0.473 74 V N 1.048 120.908 119.914 -0.090 0.000 2.735 74 V HA 0.561 4.677 4.120 -0.006 0.000 0.310 74 V C -0.687 175.331 176.094 -0.127 0.000 1.061 74 V CA -0.990 61.179 62.300 -0.218 0.000 0.913 74 V CB 1.925 33.529 31.823 -0.365 0.000 1.005 74 V HN 0.243 nan 8.190 nan 0.000 0.428 75 L N 4.194 125.341 121.223 -0.127 0.000 2.349 75 L HA 0.620 4.957 4.340 -0.006 0.000 0.278 75 L C -0.359 176.480 176.870 -0.053 0.000 0.996 75 L CA 0.136 54.953 54.840 -0.038 0.000 0.825 75 L CB 1.721 43.802 42.059 0.037 0.000 1.243 75 L HN 0.691 nan 8.230 nan 0.000 0.412 76 E N 5.325 125.510 120.200 -0.026 0.000 2.166 76 E HA 0.486 4.833 4.350 -0.006 0.000 0.275 76 E C -1.190 175.424 176.600 0.022 0.000 0.941 76 E CA -0.627 55.765 56.400 -0.014 0.000 0.784 76 E CB 2.300 31.992 29.700 -0.014 0.000 1.115 76 E HN 0.441 nan 8.360 nan 0.000 0.399 77 I N 3.042 123.627 120.570 0.026 0.000 2.420 77 I HA 0.247 4.414 4.170 -0.006 0.000 0.282 77 I C -0.273 175.858 176.117 0.023 0.000 1.019 77 I CA -0.489 60.830 61.300 0.032 0.000 1.130 77 I CB 1.083 39.102 38.000 0.032 0.000 1.262 77 I HN 0.261 nan 8.210 nan 0.000 0.454 78 R N 4.948 125.469 120.500 0.035 0.000 2.589 78 R HA 0.766 5.102 4.340 -0.006 0.000 0.293 78 R C -1.509 174.765 176.300 -0.043 0.000 0.963 78 R CA -0.490 55.622 56.100 0.019 0.000 0.905 78 R CB 1.192 31.543 30.300 0.085 0.000 1.144 78 R HN 0.718 nan 8.270 nan 0.000 0.459 79 D N 0.025 120.332 120.400 -0.155 0.000 2.661 79 D HA 0.252 4.888 4.640 -0.006 0.000 0.228 79 D C -1.047 174.986 176.300 -0.446 0.000 1.183 79 D CA -0.814 52.991 54.000 -0.324 0.000 0.844 79 D CB 1.791 42.441 40.800 -0.251 0.000 1.555 79 D HN 0.386 nan 8.370 nan 0.000 0.453 80 S N -0.097 115.193 115.700 -0.683 0.000 2.519 80 S HA 0.509 4.975 4.470 -0.006 0.000 0.245 80 S C 0.884 175.274 174.600 -0.351 0.000 1.152 80 S CA -0.595 57.279 58.200 -0.543 0.000 1.175 80 S CB -0.247 62.518 63.200 -0.725 0.000 0.829 80 S HN 0.698 nan 8.310 nan 0.000 0.472 81 G N 1.040 109.660 108.800 -0.300 0.000 2.525 81 G HA2 0.390 4.347 3.960 -0.006 0.000 0.276 81 G HA3 0.390 4.347 3.960 -0.006 0.000 0.276 81 G C 0.707 175.513 174.900 -0.157 0.000 1.388 81 G CA -0.690 44.270 45.100 -0.234 0.000 1.050 81 G HN 0.464 nan 8.290 nan 0.000 0.520 82 I N -0.193 120.304 120.570 -0.122 0.000 2.756 82 I HA 0.137 4.303 4.170 -0.006 0.000 0.262 82 I C 1.436 177.506 176.117 -0.079 0.000 1.225 82 I CA 1.429 62.679 61.300 -0.083 0.000 1.472 82 I CB -0.584 37.379 38.000 -0.062 0.000 1.094 82 I HN 0.958 nan 8.210 nan 0.000 0.454 83 G N 1.058 109.799 108.800 -0.098 0.000 2.796 83 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.226 83 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.226 83 G C -0.474 174.373 174.900 -0.088 0.000 1.381 83 G CA -0.171 44.879 45.100 -0.084 0.000 0.867 83 G HN 0.248 nan 8.290 nan 0.000 0.552 84 M N 1.175 120.729 119.600 -0.077 0.000 2.267 84 M HA 0.407 4.883 4.480 -0.006 0.000 0.289 84 M C 0.726 176.992 176.300 -0.056 0.000 1.043 84 M CA -0.361 54.882 55.300 -0.095 0.000 0.928 84 M CB 2.469 34.973 32.600 -0.159 0.000 1.613 84 M HN 1.099 nan 8.290 nan 0.000 0.450 85 T N -1.442 113.074 114.554 -0.064 0.000 2.726 85 T HA 0.204 4.550 4.350 -0.006 0.000 0.294 85 T C 1.042 175.654 174.700 -0.147 0.000 1.013 85 T CA -0.396 61.670 62.100 -0.055 0.000 0.996 85 T CB 1.189 70.021 68.868 -0.060 0.000 1.016 85 T HN 0.852 nan 8.240 nan 0.000 0.529 86 K N 0.352 120.567 120.400 -0.308 0.000 2.032 86 K HA -0.139 4.177 4.320 -0.006 0.000 0.209 86 K C 2.480 178.914 176.600 -0.277 0.000 1.048 86 K CA 1.452 57.424 56.287 -0.524 0.000 0.927 86 K CB -0.987 30.923 32.500 -0.983 0.000 0.712 86 K HN 0.702 nan 8.250 nan 0.000 0.441 87 A N 1.154 123.846 122.820 -0.214 0.000 1.908 87 A HA -0.209 4.107 4.320 -0.006 0.000 0.218 87 A C 1.884 179.371 177.584 -0.162 0.000 1.181 87 A CA 1.892 53.829 52.037 -0.166 0.000 0.627 87 A CB -0.525 18.405 19.000 -0.116 0.000 0.818 87 A HN 0.548 nan 8.150 nan 0.000 0.445 88 E N -0.374 119.733 120.200 -0.155 0.000 2.106 88 E HA -0.106 4.240 4.350 -0.006 0.000 0.192 88 E C 1.941 178.402 176.600 -0.231 0.000 0.984 88 E CA 0.961 57.261 56.400 -0.168 0.000 0.806 88 E CB -0.244 29.369 29.700 -0.146 0.000 0.750 88 E HN 0.633 nan 8.360 nan 0.000 0.458 89 L N 0.647 121.729 121.223 -0.235 0.000 2.017 89 L HA -0.199 4.138 4.340 -0.006 0.000 0.208 89 L C 2.395 179.057 176.870 -0.348 0.000 1.073 89 L CA 1.013 55.651 54.840 -0.338 0.000 0.745 89 L CB -0.345 41.615 42.059 -0.165 0.000 0.894 89 L HN 0.163 nan 8.230 nan 0.000 0.432 90 I N -0.417 120.056 120.570 -0.163 0.000 2.142 90 I HA -0.341 3.826 4.170 -0.006 0.000 0.240 90 I C 2.411 178.435 176.117 -0.156 0.000 1.078 90 I CA 1.752 62.991 61.300 -0.102 0.000 1.343 90 I CB -0.504 37.326 38.000 -0.282 0.000 1.046 90 I HN 0.394 nan 8.210 nan 0.000 0.405 91 N N 0.875 119.474 118.700 -0.169 0.000 2.080 91 N HA -0.174 4.563 4.740 -0.006 0.000 0.189 91 N C 1.669 177.092 175.510 -0.145 0.000 1.036 91 N CA 1.412 54.388 53.050 -0.124 0.000 0.846 91 N CB -0.057 38.364 38.487 -0.110 0.000 1.015 91 N HN 0.399 nan 8.380 nan 0.000 0.423 92 N N 0.336 118.901 118.700 -0.225 0.000 2.120 92 N HA -0.112 4.624 4.740 -0.006 0.000 0.188 92 N C 1.586 176.895 175.510 -0.334 0.000 1.024 92 N CA 0.934 53.822 53.050 -0.269 0.000 0.852 92 N CB 0.063 38.340 38.487 -0.350 0.000 1.003 92 N HN 0.262 nan 8.380 nan 0.000 0.424 93 L N -1.181 119.731 121.223 -0.519 0.000 2.463 93 L HA 0.208 4.545 4.340 -0.006 0.000 0.219 93 L C 2.094 178.932 176.870 -0.053 0.000 1.088 93 L CA 0.320 54.807 54.840 -0.589 0.000 0.849 93 L CB 0.147 41.274 42.059 -1.554 0.000 1.012 93 L HN 0.153 nan 8.230 nan 0.000 0.468 94 G N -1.286 107.405 108.800 -0.183 0.000 3.044 94 G HA2 0.133 4.090 3.960 -0.006 0.000 0.223 94 G HA3 0.133 4.090 3.960 -0.006 0.000 0.223 94 G C 1.033 176.075 174.900 0.237 0.000 1.123 94 G CA 0.559 45.638 45.100 -0.035 0.000 0.765 94 G HN 0.184 nan 8.290 nan 0.000 0.546 95 T N 0.530 115.168 114.554 0.139 0.000 3.467 95 T HA 0.052 4.399 4.350 -0.006 0.000 0.258 95 T C 2.263 177.022 174.700 0.099 0.000 0.999 95 T CA 0.439 62.618 62.100 0.132 0.000 1.148 95 T CB -0.315 68.601 68.868 0.081 0.000 1.186 95 T HN 0.241 nan 8.240 nan 0.000 0.401 96 I N 1.422 122.022 120.570 0.051 0.000 2.530 96 I HA 0.032 4.199 4.170 -0.006 0.000 0.257 96 I C 2.306 178.463 176.117 0.067 0.000 1.179 96 I CA 1.394 62.717 61.300 0.039 0.000 1.440 96 I CB -0.488 37.510 38.000 -0.003 0.000 1.087 96 I HN 0.192 nan 8.210 nan 0.000 0.440 97 A N 1.300 124.187 122.820 0.112 0.000 2.206 97 A HA -0.089 4.227 4.320 -0.006 0.000 0.211 97 A C 2.377 180.025 177.584 0.106 0.000 1.158 97 A CA 0.962 53.088 52.037 0.148 0.000 0.761 97 A CB -0.537 18.641 19.000 0.296 0.000 0.801 97 A HN 0.526 nan 8.150 nan 0.000 0.473 98 K N 0.412 120.868 120.400 0.094 0.000 2.049 98 K HA -0.243 4.074 4.320 -0.006 0.000 0.219 98 K C 2.091 178.730 176.600 0.065 0.000 1.056 98 K CA 2.217 58.548 56.287 0.073 0.000 0.946 98 K CB -0.312 32.233 32.500 0.075 0.000 0.723 98 K HN 0.443 nan 8.250 nan 0.000 0.453 99 S N -0.309 115.434 115.700 0.072 0.000 2.368 99 S HA -0.106 4.361 4.470 -0.006 0.000 0.225 99 S C 1.953 176.621 174.600 0.114 0.000 1.030 99 S CA 1.263 59.511 58.200 0.079 0.000 0.999 99 S CB -0.542 62.700 63.200 0.070 0.000 0.844 99 S HN 0.651 nan 8.310 nan 0.000 0.459 100 G N 1.689 110.566 108.800 0.129 0.000 2.418 100 G HA2 -0.253 3.704 3.960 -0.006 0.000 0.217 100 G HA3 -0.253 3.704 3.960 -0.006 0.000 0.217 100 G C 1.679 176.690 174.900 0.185 0.000 1.158 100 G CA 1.748 46.964 45.100 0.194 0.000 0.771 100 G HN 0.634 nan 8.290 nan 0.000 0.545 101 T N -0.803 113.815 114.554 0.106 0.000 2.777 101 T HA -0.052 4.295 4.350 -0.006 0.000 0.266 101 T C 2.148 176.874 174.700 0.042 0.000 1.040 101 T CA 1.730 63.865 62.100 0.059 0.000 1.141 101 T CB -0.222 68.608 68.868 -0.065 0.000 0.868 101 T HN 0.374 nan 8.240 nan 0.000 0.444 102 K N 1.442 121.865 120.400 0.039 0.000 2.026 102 K HA 0.034 4.350 4.320 -0.006 0.000 0.208 102 K C 2.631 179.246 176.600 0.024 0.000 1.048 102 K CA 1.224 57.521 56.287 0.018 0.000 0.929 102 K CB -0.636 31.882 32.500 0.031 0.000 0.713 102 K HN 0.421 nan 8.250 nan 0.000 0.439 103 A N 0.564 123.442 122.820 0.097 0.000 1.930 103 A HA -0.148 4.169 4.320 -0.006 0.000 0.217 103 A C 1.951 179.521 177.584 -0.022 0.000 1.175 103 A CA 1.150 53.282 52.037 0.159 0.000 0.627 103 A CB -0.708 18.510 19.000 0.365 0.000 0.815 103 A HN 0.509 nan 8.150 nan 0.000 0.443 104 F N 0.279 119.974 119.950 -0.424 0.000 2.146 104 F HA -0.073 4.451 4.527 -0.005 0.000 0.298 104 F C 2.236 177.743 175.800 -0.488 0.000 1.096 104 F CA 1.504 58.933 58.000 -0.951 0.000 1.275 104 F CB -0.382 38.184 39.000 -0.723 0.000 1.008 104 F HN 0.135 nan 8.300 nan 0.000 0.480 105 M N -0.118 119.267 119.600 -0.358 0.000 2.117 105 M HA -0.206 4.271 4.480 -0.006 0.000 0.262 105 M C 2.022 178.144 176.300 -0.296 0.000 1.065 105 M CA 1.864 56.941 55.300 -0.371 0.000 1.114 105 M CB -0.625 31.855 32.600 -0.200 0.000 1.361 105 M HN 0.158 nan 8.290 nan 0.000 0.408 106 E N 0.508 120.596 120.200 -0.187 0.000 2.110 106 E HA -0.153 4.194 4.350 -0.006 0.000 0.193 106 E C 2.087 178.605 176.600 -0.136 0.000 0.988 106 E CA 1.221 57.551 56.400 -0.116 0.000 0.804 106 E CB -0.186 29.490 29.700 -0.040 0.000 0.745 106 E HN 0.507 nan 8.360 nan 0.000 0.458 107 A N 1.277 123.980 122.820 -0.196 0.000 1.902 107 A HA -0.147 4.170 4.320 -0.006 0.000 0.217 107 A C 2.195 179.635 177.584 -0.241 0.000 1.181 107 A CA 0.995 52.939 52.037 -0.156 0.000 0.623 107 A CB -0.566 18.317 19.000 -0.195 0.000 0.818 107 A HN 0.123 nan 8.150 nan 0.000 0.443 108 L N -0.541 120.408 121.223 -0.457 0.000 2.056 108 L HA -0.137 4.199 4.340 -0.006 0.000 0.207 108 L C 2.698 179.433 176.870 -0.224 0.000 1.078 108 L CA 1.446 56.038 54.840 -0.414 0.000 0.749 108 L CB -0.375 41.329 42.059 -0.592 0.000 0.901 108 L HN 0.295 nan 8.230 nan 0.000 0.433 109 S N -0.269 115.314 115.700 -0.195 0.000 2.474 109 S HA -0.051 4.416 4.470 -0.006 0.000 0.235 109 S C 1.770 176.323 174.600 -0.078 0.000 0.997 109 S CA 0.956 59.085 58.200 -0.118 0.000 0.949 109 S CB -0.098 63.041 63.200 -0.102 0.000 0.766 109 S HN 0.469 nan 8.310 nan 0.000 0.517 110 A N 0.114 122.889 122.820 -0.074 0.000 2.275 110 A HA 0.558 4.875 4.320 -0.006 0.000 0.212 110 A C 1.449 179.021 177.584 -0.020 0.000 1.201 110 A CA 0.539 52.556 52.037 -0.033 0.000 0.843 110 A CB -0.376 18.618 19.000 -0.010 0.000 0.873 110 A HN 0.735 nan 8.150 nan 0.000 0.492 111 G N -1.966 106.811 108.800 -0.038 0.000 2.148 111 G HA2 0.166 4.123 3.960 -0.006 0.000 0.203 111 G HA3 0.166 4.123 3.960 -0.006 0.000 0.203 111 G C 0.394 175.294 174.900 -0.001 0.000 0.993 111 G CA 0.092 45.183 45.100 -0.015 0.000 0.661 111 G HN 1.446 nan 8.290 nan 0.000 0.518 112 A N -0.319 122.486 122.820 -0.024 0.000 2.366 112 A HA 0.615 4.932 4.320 -0.006 0.000 0.249 112 A C 0.188 177.776 177.584 0.007 0.000 1.084 112 A CA 0.687 52.737 52.037 0.022 0.000 0.794 112 A CB 0.474 19.491 19.000 0.029 0.000 1.034 112 A HN 0.554 nan 8.150 nan 0.000 0.491 113 D N 0.168 120.619 120.400 0.086 0.000 2.175 113 D HA 0.385 5.021 4.640 -0.006 0.000 0.248 113 D C 1.046 177.389 176.300 0.072 0.000 1.047 113 D CA -0.422 53.632 54.000 0.089 0.000 0.883 113 D CB 1.319 42.212 40.800 0.156 0.000 1.180 113 D HN 0.087 nan 8.370 nan 0.000 0.438 114 V N 2.414 122.241 119.914 -0.145 0.000 2.453 114 V HA -0.258 3.858 4.120 -0.006 0.000 0.252 114 V C 2.193 178.247 176.094 -0.068 0.000 1.068 114 V CA 2.173 64.359 62.300 -0.190 0.000 1.070 114 V CB -0.856 30.430 31.823 -0.896 0.000 0.664 114 V HN 0.770 nan 8.190 nan 0.000 0.461 115 S N -0.589 115.074 115.700 -0.062 0.000 2.537 115 S HA -0.069 4.397 4.470 -0.006 0.000 0.240 115 S C 1.489 176.121 174.600 0.054 0.000 0.981 115 S CA 1.137 59.361 58.200 0.040 0.000 0.948 115 S CB -0.530 62.756 63.200 0.142 0.000 0.759 115 S HN 0.632 nan 8.310 nan 0.000 0.531 116 M N 0.441 120.116 119.600 0.125 0.000 2.431 116 M HA 0.394 4.871 4.480 -0.006 0.000 0.237 116 M C 1.606 177.940 176.300 0.055 0.000 1.130 116 M CA -0.015 55.383 55.300 0.163 0.000 1.002 116 M CB -0.232 32.556 32.600 0.313 0.000 1.524 116 M HN 0.307 nan 8.290 nan 0.000 0.482 117 I N 0.855 121.258 120.570 -0.279 0.000 2.248 117 I HA -0.242 3.925 4.170 -0.006 0.000 0.248 117 I C 2.138 178.058 176.117 -0.329 0.000 1.107 117 I CA 1.699 62.465 61.300 -0.890 0.000 1.373 117 I CB -0.066 37.509 38.000 -0.708 0.000 1.055 117 I HN 0.387 nan 8.210 nan 0.000 0.418 118 G N -0.375 108.344 108.800 -0.136 0.000 2.432 118 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.219 118 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.219 118 G C 1.436 176.315 174.900 -0.036 0.000 1.135 118 G CA 0.477 45.539 45.100 -0.064 0.000 0.767 118 G HN 0.525 nan 8.290 nan 0.000 0.550 119 Q N -0.856 118.935 119.800 -0.015 0.000 2.439 119 Q HA 0.016 4.353 4.340 -0.006 0.000 0.211 119 Q C 1.096 176.920 176.000 -0.292 0.000 0.978 119 Q CA 0.582 56.312 55.803 -0.122 0.000 0.897 119 Q CB -0.087 28.577 28.738 -0.123 0.000 0.956 119 Q HN 0.609 nan 8.270 nan 0.000 0.483 120 F N -1.290 118.591 119.950 -0.115 0.000 2.678 120 F HA 0.306 4.829 4.527 -0.006 0.000 0.305 120 F C 1.365 177.132 175.800 -0.055 0.000 1.090 120 F CA 0.245 58.204 58.000 -0.069 0.000 1.272 120 F CB 0.884 39.843 39.000 -0.068 0.000 1.060 120 F HN 0.039 nan 8.300 nan 0.000 0.576 121 G N 0.908 109.740 108.800 0.053 0.000 2.153 121 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.252 121 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.252 121 G C 0.522 175.466 174.900 0.075 0.000 0.994 121 G CA 0.566 45.688 45.100 0.036 0.000 0.698 121 G HN 0.694 nan 8.290 nan 0.000 0.521 122 V N -3.002 116.965 119.914 0.089 0.000 2.991 122 V HA 0.707 4.824 4.120 -0.006 0.000 0.355 122 V C 1.788 177.982 176.094 0.168 0.000 1.384 122 V CA 0.917 63.340 62.300 0.206 0.000 1.171 122 V CB 0.076 32.069 31.823 0.283 0.000 1.190 122 V HN 0.850 nan 8.190 nan 0.000 0.540 123 G N 0.703 109.526 108.800 0.037 0.000 2.462 123 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.220 123 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.220 123 G C 1.079 175.991 174.900 0.019 0.000 1.121 123 G CA 1.294 46.391 45.100 -0.005 0.000 0.758 123 G HN 0.635 nan 8.290 nan 0.000 0.559 124 F N 1.314 121.165 119.950 -0.165 0.000 2.063 124 F HA -0.223 4.300 4.527 -0.006 0.000 0.298 124 F C 2.326 177.953 175.800 -0.289 0.000 1.109 124 F CA 1.498 59.310 58.000 -0.314 0.000 1.212 124 F CB -0.479 38.181 39.000 -0.567 0.000 0.973 124 F HN 0.264 nan 8.300 nan 0.000 0.480 125 Y N 0.619 120.905 120.300 -0.024 0.000 2.569 125 Y HA -0.149 4.398 4.550 -0.005 0.000 0.293 125 Y C 2.745 178.632 175.900 -0.022 0.000 1.144 125 Y CA 0.877 58.962 58.100 -0.025 0.000 1.321 125 Y CB -1.181 37.393 38.460 0.190 0.000 0.982 125 Y HN 0.235 nan 8.280 nan 0.000 0.558 126 S N 0.511 116.232 115.700 0.035 0.000 2.547 126 S HA -0.160 4.306 4.470 -0.006 0.000 0.235 126 S C 1.770 176.351 174.600 -0.031 0.000 0.980 126 S CA 1.034 59.260 58.200 0.044 0.000 0.941 126 S CB -0.976 62.245 63.200 0.036 0.000 0.763 126 S HN 0.569 nan 8.310 nan 0.000 0.532 127 L N -1.710 119.373 121.223 -0.233 0.000 2.191 127 L HA 0.272 4.609 4.340 -0.006 0.000 0.212 127 L C 1.831 178.430 176.870 -0.451 0.000 1.103 127 L CA 1.329 55.924 54.840 -0.409 0.000 0.769 127 L CB -1.549 40.126 42.059 -0.640 0.000 0.908 127 L HN 0.174 nan 8.230 nan 0.000 0.438 128 F N -0.264 119.606 119.950 -0.132 0.000 2.771 128 F HA 0.063 4.587 4.527 -0.005 0.000 0.299 128 F C 1.971 177.728 175.800 -0.071 0.000 1.177 128 F CA 0.397 58.349 58.000 -0.080 0.000 1.450 128 F CB -0.344 38.640 39.000 -0.026 0.000 1.114 128 F HN 0.092 nan 8.300 nan 0.000 0.587 129 L N -0.513 120.725 121.223 0.025 0.000 2.109 129 L HA -0.120 4.217 4.340 -0.006 0.000 0.207 129 L C 2.141 178.984 176.870 -0.047 0.000 1.086 129 L CA 1.029 55.889 54.840 0.032 0.000 0.760 129 L CB -0.325 41.771 42.059 0.062 0.000 0.910 129 L HN 0.193 nan 8.230 nan 0.000 0.437 130 V N -5.031 114.737 119.914 -0.244 0.000 3.604 130 V HA 0.513 4.629 4.120 -0.006 0.000 0.277 130 V C 0.595 176.573 176.094 -0.193 0.000 1.399 130 V CA 0.027 62.165 62.300 -0.270 0.000 1.034 130 V CB 0.062 31.495 31.823 -0.650 0.000 0.824 130 V HN 0.110 nan 8.190 nan 0.000 0.439 131 A N 1.434 124.144 122.820 -0.184 0.000 2.380 131 A HA 0.714 5.030 4.320 -0.006 0.000 0.315 131 A C 0.299 177.944 177.584 0.102 0.000 1.101 131 A CA 0.194 52.185 52.037 -0.077 0.000 0.771 131 A CB 1.483 20.368 19.000 -0.191 0.000 1.287 131 A HN 0.385 nan 8.150 nan 0.000 0.436 132 D N 0.400 120.902 120.400 0.171 0.000 2.433 132 D HA 0.127 4.764 4.640 -0.006 0.000 0.211 132 D C 0.358 176.838 176.300 0.300 0.000 1.114 132 D CA 0.142 54.291 54.000 0.247 0.000 0.837 132 D CB 0.526 41.408 40.800 0.138 0.000 0.984 132 D HN 0.404 nan 8.370 nan 0.000 0.505 133 R N -0.014 120.654 120.500 0.281 0.000 2.629 133 R HA 0.504 4.841 4.340 -0.006 0.000 0.266 133 R C -2.388 174.112 176.300 0.333 0.000 1.051 133 R CA -0.706 55.555 56.100 0.268 0.000 0.895 133 R CB 2.699 32.995 30.300 -0.006 0.000 1.246 133 R HN -0.015 nan 8.270 nan 0.000 0.459 134 V N 2.884 122.991 119.914 0.321 0.000 2.888 134 V HA 0.473 4.589 4.120 -0.006 0.000 0.309 134 V C -1.612 174.733 176.094 0.417 0.000 1.114 134 V CA -0.476 62.025 62.300 0.335 0.000 0.940 134 V CB 2.510 34.394 31.823 0.101 0.000 1.021 134 V HN 0.795 nan 8.190 nan 0.000 0.426 135 Q N 3.882 123.941 119.800 0.433 0.000 2.325 135 Q HA 0.629 4.965 4.340 -0.006 0.000 0.270 135 Q C -1.426 174.788 176.000 0.357 0.000 1.020 135 Q CA -0.635 55.410 55.803 0.402 0.000 0.785 135 Q CB 2.557 31.526 28.738 0.385 0.000 1.259 135 Q HN 0.636 nan 8.270 nan 0.000 0.452 136 V N 5.068 125.245 119.914 0.439 0.000 2.328 136 V HA 0.384 4.500 4.120 -0.006 0.000 0.278 136 V C -0.259 175.976 176.094 0.236 0.000 1.021 136 V CA -0.389 62.089 62.300 0.296 0.000 0.838 136 V CB 0.832 32.785 31.823 0.216 0.000 0.999 136 V HN 0.657 nan 8.190 nan 0.000 0.447 137 I N 4.287 124.951 120.570 0.157 0.000 2.321 137 I HA 0.526 4.693 4.170 -0.006 0.000 0.291 137 I C 0.252 176.418 176.117 0.082 0.000 0.998 137 I CA 0.305 61.683 61.300 0.131 0.000 1.227 137 I CB 1.625 39.689 38.000 0.105 0.000 1.368 137 I HN 0.588 nan 8.210 nan 0.000 0.466 138 S N 5.169 120.923 115.700 0.090 0.000 2.546 138 S HA 0.657 5.124 4.470 -0.006 0.000 0.274 138 S C -1.103 173.538 174.600 0.067 0.000 1.121 138 S CA -0.702 57.525 58.200 0.045 0.000 0.887 138 S CB 1.507 64.708 63.200 0.002 0.000 1.094 138 S HN 0.516 nan 8.310 nan 0.000 0.474 139 K N 1.978 122.396 120.400 0.030 0.000 2.613 139 K HA 0.558 4.874 4.320 -0.006 0.000 0.248 139 K C -0.832 175.775 176.600 0.011 0.000 0.959 139 K CA -0.281 56.028 56.287 0.036 0.000 0.855 139 K CB 1.564 34.077 32.500 0.022 0.000 1.143 139 K HN 0.465 nan 8.250 nan 0.000 0.437 140 S N 2.919 118.632 115.700 0.023 0.000 2.654 140 S HA 0.319 4.786 4.470 -0.006 0.000 0.283 140 S C 0.535 175.140 174.600 0.010 0.000 1.180 140 S CA -0.586 57.614 58.200 0.001 0.000 1.021 140 S CB 0.739 63.937 63.200 -0.004 0.000 1.018 140 S HN 0.656 nan 8.310 nan 0.000 0.532 141 N N 2.030 120.729 118.700 -0.002 0.000 2.453 141 N HA -0.026 4.711 4.740 -0.006 0.000 0.183 141 N C 0.191 175.707 175.510 0.010 0.000 1.041 141 N CA 0.783 53.834 53.050 0.003 0.000 0.900 141 N CB -0.130 38.355 38.487 -0.004 0.000 0.961 141 N HN 0.592 nan 8.380 nan 0.000 0.443 142 D N -0.305 120.101 120.400 0.011 0.000 2.340 142 D HA 0.082 4.719 4.640 -0.006 0.000 0.217 142 D C -0.163 176.158 176.300 0.035 0.000 1.081 142 D CA 0.393 54.403 54.000 0.016 0.000 0.842 142 D CB 0.602 41.404 40.800 0.004 0.000 0.934 142 D HN 0.129 nan 8.370 nan 0.000 0.511 143 D N -0.441 119.993 120.400 0.056 0.000 2.665 143 D HA 0.116 4.752 4.640 -0.006 0.000 0.287 143 D C -0.565 175.810 176.300 0.126 0.000 1.266 143 D CA -0.419 53.647 54.000 0.109 0.000 0.830 143 D CB 1.575 42.454 40.800 0.131 0.000 1.356 143 D HN -0.360 nan 8.370 nan 0.000 0.437 144 E N 0.213 120.519 120.200 0.178 0.000 2.351 144 E HA 0.142 4.488 4.350 -0.006 0.000 0.255 144 E C -0.209 176.434 176.600 0.072 0.000 1.188 144 E CA -0.338 56.099 56.400 0.062 0.000 0.940 144 E CB 0.390 30.060 29.700 -0.050 0.000 1.094 144 E HN 0.353 nan 8.360 nan 0.000 0.474 145 Q N 0.665 120.437 119.800 -0.046 0.000 2.304 145 Q HA 0.149 4.486 4.340 -0.006 0.000 0.260 145 Q C -1.383 174.537 176.000 -0.134 0.000 0.965 145 Q CA 0.179 55.975 55.803 -0.012 0.000 0.898 145 Q CB 0.301 29.027 28.738 -0.020 0.000 1.196 145 Q HN 0.348 nan 8.270 nan 0.000 0.402 146 Y N 2.529 122.864 120.300 0.059 0.000 2.602 146 Y HA 0.548 5.095 4.550 -0.006 0.000 0.342 146 Y C -0.409 175.561 175.900 0.117 0.000 1.029 146 Y CA -0.959 57.194 58.100 0.088 0.000 1.080 146 Y CB 1.746 40.265 38.460 0.097 0.000 1.284 146 Y HN 0.483 nan 8.280 nan 0.000 0.485 147 I N 1.238 122.007 120.570 0.332 0.000 2.410 147 I HA 0.165 4.331 4.170 -0.006 0.000 0.286 147 I C -1.422 174.912 176.117 0.361 0.000 1.009 147 I CA -0.502 60.971 61.300 0.288 0.000 1.111 147 I CB 1.254 39.376 38.000 0.204 0.000 1.262 147 I HN 0.532 nan 8.210 nan 0.000 0.443 148 W N 7.438 128.839 121.300 0.168 0.000 2.433 148 W HA 0.503 5.159 4.660 -0.006 0.000 0.315 148 W C -0.448 176.195 176.519 0.207 0.000 1.087 148 W CA -0.196 57.252 57.345 0.171 0.000 1.205 148 W CB 1.129 30.627 29.460 0.064 0.000 1.288 148 W HN 0.438 nan 8.180 nan 0.000 0.504 149 E N 4.280 124.373 120.200 -0.179 0.000 2.272 149 E HA 0.500 4.847 4.350 -0.006 0.000 0.269 149 E C -1.561 174.842 176.600 -0.329 0.000 0.877 149 E CA -0.611 55.726 56.400 -0.105 0.000 0.755 149 E CB 2.047 31.760 29.700 0.022 0.000 1.192 149 E HN 0.283 nan 8.360 nan 0.000 0.422 150 S N 2.283 117.944 115.700 -0.065 0.000 2.546 150 S HA 0.351 4.818 4.470 -0.006 0.000 0.274 150 S C -0.867 173.914 174.600 0.302 0.000 1.121 150 S CA -0.706 57.576 58.200 0.137 0.000 0.887 150 S CB 0.926 64.334 63.200 0.347 0.000 1.094 150 S HN 0.662 nan 8.310 nan 0.000 0.474 151 N N 2.105 120.935 118.700 0.216 0.000 2.291 151 N HA 0.318 5.055 4.740 -0.006 0.000 0.244 151 N C 0.584 176.068 175.510 -0.043 0.000 1.216 151 N CA 0.382 53.532 53.050 0.167 0.000 0.879 151 N CB 0.435 38.958 38.487 0.061 0.000 1.167 151 N HN 1.311 nan 8.380 nan 0.000 0.515 152 A N -1.514 121.144 122.820 -0.270 0.000 3.383 152 A HA -0.102 4.214 4.320 -0.006 0.000 0.264 152 A C 0.968 178.318 177.584 -0.390 0.000 1.154 152 A CA 0.980 52.557 52.037 -0.767 0.000 1.179 152 A CB -2.249 16.116 19.000 -1.060 0.000 1.133 152 A HN 0.753 nan 8.150 nan 0.000 0.933 153 G N -1.675 107.031 108.800 -0.157 0.000 2.588 153 G HA2 0.514 4.471 3.960 -0.006 0.000 0.278 153 G HA3 0.514 4.471 3.960 -0.006 0.000 0.278 153 G C 1.173 176.076 174.900 0.005 0.000 1.307 153 G CA 0.102 45.161 45.100 -0.067 0.000 1.016 153 G HN 1.454 nan 8.290 nan 0.000 0.503 154 G N -1.175 107.670 108.800 0.075 0.000 2.848 154 G HA2 0.285 4.241 3.960 -0.006 0.000 0.208 154 G HA3 0.285 4.241 3.960 -0.006 0.000 0.208 154 G C 0.605 175.765 174.900 0.433 0.000 1.152 154 G CA 0.750 45.974 45.100 0.207 0.000 0.789 154 G HN 0.542 nan 8.290 nan 0.000 0.531 155 S N -0.789 115.127 115.700 0.360 0.000 2.568 155 S HA 0.748 5.214 4.470 -0.006 0.000 0.293 155 S C -1.047 173.700 174.600 0.246 0.000 1.089 155 S CA -0.694 57.625 58.200 0.199 0.000 0.945 155 S CB 1.745 64.952 63.200 0.010 0.000 1.077 155 S HN 0.383 nan 8.310 nan 0.000 0.485 156 F N -0.571 119.304 119.950 -0.124 0.000 2.613 156 F HA 0.872 5.396 4.527 -0.005 0.000 0.314 156 F C -0.277 175.372 175.800 -0.252 0.000 1.075 156 F CA -0.890 56.906 58.000 -0.340 0.000 0.945 156 F CB 1.001 39.477 39.000 -0.873 0.000 1.310 156 F HN 0.527 nan 8.300 nan 0.000 0.467 157 T N -0.303 114.210 114.554 -0.069 0.000 2.912 157 T HA 0.809 5.156 4.350 -0.006 0.000 0.288 157 T C -1.373 173.399 174.700 0.119 0.000 1.030 157 T CA -0.827 61.268 62.100 -0.009 0.000 1.020 157 T CB 1.653 70.508 68.868 -0.021 0.000 1.056 157 T HN 0.739 nan 8.240 nan 0.000 0.480 158 V N 2.380 122.425 119.914 0.218 0.000 2.483 158 V HA 0.635 4.752 4.120 -0.006 0.000 0.297 158 V C -0.308 175.959 176.094 0.289 0.000 1.027 158 V CA -0.616 61.868 62.300 0.306 0.000 0.855 158 V CB 1.795 33.832 31.823 0.355 0.000 0.995 158 V HN 1.199 nan 8.190 nan 0.000 0.424 159 T N 5.238 119.984 114.554 0.319 0.000 2.886 159 T HA 0.457 4.804 4.350 -0.006 0.000 0.292 159 T C -0.404 174.437 174.700 0.235 0.000 1.012 159 T CA -0.501 61.752 62.100 0.254 0.000 0.982 159 T CB 1.800 70.752 68.868 0.141 0.000 1.018 159 T HN 0.467 nan 8.240 nan 0.000 0.451 160 L N 3.030 124.296 121.223 0.072 0.000 2.513 160 L HA 0.080 4.417 4.340 -0.006 0.000 0.272 160 L C 0.308 177.065 176.870 -0.188 0.000 1.187 160 L CA 0.104 54.719 54.840 -0.375 0.000 0.895 160 L CB 0.349 42.248 42.059 -0.267 0.000 1.147 160 L HN 0.695 nan 8.230 nan 0.000 0.483 161 D N 4.090 124.358 120.400 -0.220 0.000 2.371 161 D HA -0.001 4.635 4.640 -0.006 0.000 0.256 161 D C 0.236 176.495 176.300 -0.068 0.000 1.193 161 D CA 0.365 54.318 54.000 -0.077 0.000 0.881 161 D CB 1.197 41.972 40.800 -0.041 0.000 1.143 161 D HN 0.516 nan 8.370 nan 0.000 0.473 162 E N 1.902 122.086 120.200 -0.027 0.000 2.676 162 E HA 0.064 4.411 4.350 -0.006 0.000 0.225 162 E C 1.046 177.646 176.600 0.002 0.000 0.944 162 E CA -0.035 56.353 56.400 -0.019 0.000 1.156 162 E CB 0.684 30.373 29.700 -0.018 0.000 1.117 162 E HN 0.355 nan 8.360 nan 0.000 0.523 163 V N -2.674 117.249 119.914 0.014 0.000 3.484 163 V HA 0.412 4.529 4.120 -0.006 0.000 0.252 163 V C 0.526 176.639 176.094 0.032 0.000 1.282 163 V CA -0.354 61.962 62.300 0.026 0.000 1.104 163 V CB 0.136 31.982 31.823 0.038 0.000 0.868 163 V HN -0.049 nan 8.190 nan 0.000 0.457 164 N N 2.071 120.792 118.700 0.034 0.000 2.495 164 N HA 0.242 4.978 4.740 -0.006 0.000 0.280 164 N C -0.220 175.307 175.510 0.028 0.000 1.168 164 N CA -0.260 52.813 53.050 0.039 0.000 0.978 164 N CB 1.305 39.823 38.487 0.052 0.000 1.191 164 N HN 0.596 nan 8.380 nan 0.000 0.497 165 E N 1.169 121.386 120.200 0.030 0.000 2.452 165 E HA -0.082 4.264 4.350 -0.006 0.000 0.261 165 E C -0.449 176.165 176.600 0.025 0.000 0.987 165 E CA -0.192 56.224 56.400 0.025 0.000 0.926 165 E CB 0.575 30.292 29.700 0.028 0.000 0.934 165 E HN 0.140 nan 8.360 nan 0.000 0.452 166 R N 4.705 125.216 120.500 0.019 0.000 2.248 166 R HA 0.229 4.566 4.340 -0.006 0.000 0.328 166 R C 0.119 176.434 176.300 0.024 0.000 1.067 166 R CA -0.225 55.884 56.100 0.016 0.000 0.924 166 R CB -0.265 30.040 30.300 0.008 0.000 1.013 166 R HN 0.502 nan 8.270 nan 0.000 0.454 167 I N -1.499 119.087 120.570 0.027 0.000 2.577 167 I HA 0.406 4.572 4.170 -0.006 0.000 0.300 167 I C 1.338 177.471 176.117 0.026 0.000 0.990 167 I CA -0.593 60.727 61.300 0.034 0.000 1.283 167 I CB 1.451 39.472 38.000 0.035 0.000 1.411 167 I HN 0.461 nan 8.210 nan 0.000 0.515 168 G N 3.550 112.370 108.800 0.033 0.000 2.418 168 G HA2 -0.057 3.899 3.960 -0.006 0.000 0.217 168 G HA3 -0.057 3.899 3.960 -0.006 0.000 0.217 168 G C 0.713 175.617 174.900 0.007 0.000 1.158 168 G CA 0.344 45.459 45.100 0.024 0.000 0.771 168 G HN 0.793 nan 8.290 nan 0.000 0.545 169 R N -2.032 118.463 120.500 -0.008 0.000 2.907 169 R HA 0.486 4.823 4.340 -0.006 0.000 0.246 169 R C -0.527 175.729 176.300 -0.074 0.000 1.082 169 R CA 0.279 56.359 56.100 -0.034 0.000 1.003 169 R CB 0.411 30.687 30.300 -0.039 0.000 1.261 169 R HN 0.858 nan 8.270 nan 0.000 0.474 170 G N 0.905 109.659 108.800 -0.076 0.000 2.293 170 G HA2 0.084 4.041 3.960 -0.006 0.000 0.282 170 G HA3 0.084 4.041 3.960 -0.006 0.000 0.282 170 G C -1.551 173.300 174.900 -0.081 0.000 1.299 170 G CA -0.369 44.662 45.100 -0.115 0.000 1.018 170 G HN 0.578 nan 8.290 nan 0.000 0.478 171 T N 0.108 114.606 114.554 -0.094 0.000 2.912 171 T HA 0.686 5.032 4.350 -0.006 0.000 0.299 171 T C -0.570 174.109 174.700 -0.035 0.000 1.052 171 T CA -0.335 61.730 62.100 -0.059 0.000 0.996 171 T CB 1.649 70.465 68.868 -0.087 0.000 1.070 171 T HN 0.646 nan 8.240 nan 0.000 0.465 172 I N 2.721 123.294 120.570 0.005 0.000 2.466 172 I HA 0.383 4.550 4.170 -0.006 0.000 0.289 172 I C -1.240 174.908 176.117 0.051 0.000 1.026 172 I CA -0.898 60.418 61.300 0.025 0.000 1.078 172 I CB 1.788 39.812 38.000 0.039 0.000 1.249 172 I HN 0.287 nan 8.210 nan 0.000 0.429 173 L N 6.778 128.030 121.223 0.047 0.000 2.264 173 L HA 0.395 4.732 4.340 -0.006 0.000 0.287 173 L C 0.231 177.120 176.870 0.032 0.000 1.039 173 L CA -0.066 54.818 54.840 0.073 0.000 0.829 173 L CB 0.854 42.954 42.059 0.068 0.000 1.211 173 L HN 0.463 nan 8.230 nan 0.000 0.427 174 R N 5.026 125.550 120.500 0.040 0.000 2.230 174 R HA 0.480 4.817 4.340 -0.006 0.000 0.337 174 R C -1.267 174.958 176.300 -0.126 0.000 1.063 174 R CA -0.464 55.593 56.100 -0.073 0.000 0.935 174 R CB 0.273 30.539 30.300 -0.056 0.000 1.121 174 R HN 0.567 nan 8.270 nan 0.000 0.486 175 L N 5.619 126.732 121.223 -0.184 0.000 2.265 175 L HA 0.376 4.713 4.340 -0.006 0.000 0.288 175 L C -0.639 176.079 176.870 -0.253 0.000 1.058 175 L CA -0.657 54.091 54.840 -0.154 0.000 0.809 175 L CB 0.871 42.836 42.059 -0.156 0.000 1.179 175 L HN 0.538 nan 8.230 nan 0.000 0.429 176 F N 3.991 123.924 119.950 -0.029 0.000 2.377 176 F HA 0.334 4.858 4.527 -0.005 0.000 0.360 176 F C 0.502 176.290 175.800 -0.020 0.000 1.147 176 F CA -0.494 57.505 58.000 -0.003 0.000 1.170 176 F CB 0.300 39.315 39.000 0.025 0.000 1.339 176 F HN 0.262 nan 8.300 nan 0.000 0.552 177 L N 3.594 124.855 121.223 0.062 0.000 2.483 177 L HA 0.097 4.433 4.340 -0.006 0.000 0.276 177 L C 0.636 177.548 176.870 0.069 0.000 1.213 177 L CA -0.237 54.621 54.840 0.031 0.000 0.843 177 L CB 0.257 42.330 42.059 0.024 0.000 1.107 177 L HN 0.504 nan 8.230 nan 0.000 0.487 178 K N 1.434 121.864 120.400 0.051 0.000 2.258 178 K HA 0.015 4.331 4.320 -0.006 0.000 0.264 178 K C 0.484 177.117 176.600 0.056 0.000 1.007 178 K CA -0.641 55.682 56.287 0.060 0.000 0.941 178 K CB 0.665 33.198 32.500 0.054 0.000 0.966 178 K HN 0.476 nan 8.250 nan 0.000 0.480 179 D N 1.648 122.079 120.400 0.051 0.000 2.265 179 D HA -0.152 4.484 4.640 -0.006 0.000 0.208 179 D C 0.806 177.127 176.300 0.035 0.000 0.977 179 D CA 1.310 55.334 54.000 0.041 0.000 0.871 179 D CB 0.045 40.866 40.800 0.036 0.000 0.925 179 D HN 0.583 nan 8.370 nan 0.000 0.485 180 D N -0.473 119.951 120.400 0.040 0.000 2.368 180 D HA -0.041 4.595 4.640 -0.006 0.000 0.218 180 D C 0.570 176.898 176.300 0.047 0.000 1.112 180 D CA 0.089 54.111 54.000 0.036 0.000 0.834 180 D CB 0.224 41.046 40.800 0.037 0.000 0.953 180 D HN 0.030 nan 8.370 nan 0.000 0.505 181 Q N 0.445 120.282 119.800 0.062 0.000 2.089 181 Q HA 0.263 4.600 4.340 -0.006 0.000 0.248 181 Q C 1.612 177.665 176.000 0.089 0.000 0.828 181 Q CA -0.109 55.762 55.803 0.114 0.000 1.102 181 Q CB 0.950 29.797 28.738 0.181 0.000 1.221 181 Q HN 0.313 nan 8.270 nan 0.000 0.455 182 L N 0.683 121.920 121.223 0.023 0.000 2.551 182 L HA -0.132 4.204 4.340 -0.006 0.000 0.228 182 L C 2.148 178.991 176.870 -0.045 0.000 1.153 182 L CA 0.998 55.845 54.840 0.012 0.000 0.851 182 L CB -0.280 41.784 42.059 0.008 0.000 0.959 182 L HN 0.343 nan 8.230 nan 0.000 0.451 183 E N 0.074 120.177 120.200 -0.161 0.000 2.209 183 E HA -0.263 4.084 4.350 -0.006 0.000 0.196 183 E C 1.312 177.728 176.600 -0.307 0.000 0.993 183 E CA 1.410 57.644 56.400 -0.277 0.000 0.819 183 E CB -0.515 28.930 29.700 -0.425 0.000 0.745 183 E HN 0.540 nan 8.360 nan 0.000 0.477 184 Y N 0.694 121.039 120.300 0.074 0.000 2.584 184 Y HA 0.107 4.653 4.550 -0.006 0.000 0.317 184 Y C 1.585 177.533 175.900 0.081 0.000 1.208 184 Y CA 0.176 58.346 58.100 0.116 0.000 1.299 184 Y CB 0.101 38.682 38.460 0.202 0.000 1.047 184 Y HN 0.053 nan 8.280 nan 0.000 0.506 185 L N -0.519 120.764 121.223 0.100 0.000 2.590 185 L HA 0.110 4.446 4.340 -0.006 0.000 0.227 185 L C 0.290 177.185 176.870 0.041 0.000 1.099 185 L CA 0.215 55.097 54.840 0.069 0.000 0.872 185 L CB 0.191 42.274 42.059 0.039 0.000 1.088 185 L HN 0.125 nan 8.230 nan 0.000 0.479 186 E N 0.662 120.875 120.200 0.022 0.000 2.259 186 E HA -0.013 4.333 4.350 -0.006 0.000 0.281 186 E C 0.436 177.049 176.600 0.022 0.000 1.027 186 E CA -0.178 56.227 56.400 0.008 0.000 0.838 186 E CB 1.546 31.234 29.700 -0.020 0.000 1.066 186 E HN 0.100 nan 8.360 nan 0.000 0.401 187 E N 4.110 124.321 120.200 0.018 0.000 2.070 187 E HA -0.311 4.035 4.350 -0.006 0.000 0.197 187 E C 1.782 178.392 176.600 0.017 0.000 1.004 187 E CA 1.577 57.988 56.400 0.019 0.000 0.805 187 E CB 0.156 29.862 29.700 0.010 0.000 0.744 187 E HN 0.452 nan 8.360 nan 0.000 0.451 188 K N 0.332 120.736 120.400 0.007 0.000 2.009 188 K HA -0.260 4.056 4.320 -0.006 0.000 0.210 188 K C 2.395 179.002 176.600 0.012 0.000 1.049 188 K CA 1.726 58.015 56.287 0.004 0.000 0.929 188 K CB -0.172 32.325 32.500 -0.004 0.000 0.714 188 K HN -0.082 nan 8.250 nan 0.000 0.440 189 R N 1.072 121.578 120.500 0.009 0.000 2.073 189 R HA -0.067 4.270 4.340 -0.006 0.000 0.234 189 R C 2.144 178.494 176.300 0.083 0.000 1.134 189 R CA 1.557 57.670 56.100 0.022 0.000 0.952 189 R CB -0.645 29.629 30.300 -0.044 0.000 0.850 189 R HN 0.291 nan 8.270 nan 0.000 0.433 190 I N 1.105 121.732 120.570 0.095 0.000 2.208 190 I HA -0.278 3.888 4.170 -0.006 0.000 0.245 190 I C 1.981 178.135 176.117 0.062 0.000 1.097 190 I CA 1.607 62.974 61.300 0.111 0.000 1.363 190 I CB -0.929 37.128 38.000 0.095 0.000 1.051 190 I HN 0.260 nan 8.210 nan 0.000 0.413 191 K N 0.731 121.153 120.400 0.037 0.000 2.057 191 K HA -0.204 4.112 4.320 -0.006 0.000 0.207 191 K C 1.959 178.564 176.600 0.009 0.000 1.049 191 K CA 1.722 58.018 56.287 0.015 0.000 0.931 191 K CB -0.158 32.345 32.500 0.004 0.000 0.714 191 K HN 0.554 nan 8.250 nan 0.000 0.440 192 E N 0.718 120.928 120.200 0.018 0.000 2.106 192 E HA -0.134 4.213 4.350 -0.006 0.000 0.192 192 E C 1.912 178.519 176.600 0.011 0.000 0.984 192 E CA 1.147 57.552 56.400 0.008 0.000 0.806 192 E CB -0.282 29.426 29.700 0.014 0.000 0.750 192 E HN -0.014 nan 8.360 nan 0.000 0.458 193 V N 1.680 121.629 119.914 0.059 0.000 2.427 193 V HA -0.218 3.899 4.120 -0.006 0.000 0.248 193 V C 2.396 178.523 176.094 0.054 0.000 1.051 193 V CA 1.454 63.813 62.300 0.098 0.000 1.048 193 V CB -0.403 31.505 31.823 0.142 0.000 0.666 193 V HN 0.294 nan 8.190 nan 0.000 0.456 194 I N -0.109 120.472 120.570 0.019 0.000 2.202 194 I HA -0.227 3.940 4.170 -0.006 0.000 0.242 194 I C 2.556 178.660 176.117 -0.023 0.000 1.091 194 I CA 1.639 62.939 61.300 0.001 0.000 1.368 194 I CB -0.388 37.607 38.000 -0.008 0.000 1.058 194 I HN 0.253 nan 8.210 nan 0.000 0.410 195 K N 1.182 121.558 120.400 -0.041 0.000 2.209 195 K HA -0.202 4.115 4.320 -0.006 0.000 0.204 195 K C 2.304 178.856 176.600 -0.079 0.000 1.048 195 K CA 1.210 57.460 56.287 -0.062 0.000 0.940 195 K CB 0.018 32.484 32.500 -0.055 0.000 0.729 195 K HN 0.163 nan 8.250 nan 0.000 0.451 196 R N -1.003 119.409 120.500 -0.146 0.000 2.127 196 R HA -0.042 4.295 4.340 -0.006 0.000 0.217 196 R C 1.013 177.014 176.300 -0.498 0.000 1.074 196 R CA 1.098 56.987 56.100 -0.350 0.000 0.991 196 R CB 0.224 30.223 30.300 -0.502 0.000 0.895 196 R HN 0.361 nan 8.270 nan 0.000 0.450 197 H N -2.419 116.667 119.070 0.026 0.000 3.535 197 H HA 0.317 4.870 4.556 -0.006 0.000 0.260 197 H C 0.070 175.416 175.328 0.030 0.000 1.173 197 H CA 0.021 56.084 56.048 0.026 0.000 1.168 197 H CB 1.492 31.250 29.762 -0.006 0.000 1.568 197 H HN 0.031 nan 8.280 nan 0.000 0.602 198 S N 0.696 116.461 115.700 0.109 0.000 3.021 198 S HA 0.025 4.491 4.470 -0.006 0.000 0.252 198 S C 1.154 175.775 174.600 0.035 0.000 0.996 198 S CA -0.189 58.057 58.200 0.078 0.000 1.084 198 S CB 1.215 64.439 63.200 0.040 0.000 1.021 198 S HN 0.114 nan 8.310 nan 0.000 0.566 199 E N 1.035 121.246 120.200 0.018 0.000 2.418 199 E HA 0.115 4.462 4.350 -0.006 0.000 0.197 199 E C -0.088 176.260 176.600 -0.420 0.000 1.026 199 E CA 0.847 57.140 56.400 -0.179 0.000 0.862 199 E CB -0.106 29.464 29.700 -0.218 0.000 0.799 199 E HN 0.542 nan 8.360 nan 0.000 0.518 200 F N -0.493 119.458 119.950 0.002 0.000 2.850 200 F HA 0.261 4.786 4.527 -0.004 0.000 0.329 200 F C -0.188 175.609 175.800 -0.004 0.000 1.182 200 F CA -0.597 57.400 58.000 -0.005 0.000 1.270 200 F CB 0.750 39.745 39.000 -0.008 0.000 0.979 200 F HN -0.275 nan 8.300 nan 0.000 0.506 201 V N 1.036 121.007 119.914 0.094 0.000 2.715 201 V HA 0.145 4.262 4.120 -0.006 0.000 0.299 201 V C 1.253 177.366 176.094 0.032 0.000 1.054 201 V CA 0.098 62.452 62.300 0.091 0.000 1.077 201 V CB 1.223 33.108 31.823 0.105 0.000 0.972 201 V HN 0.413 nan 8.190 nan 0.000 0.484 202 A N 3.922 126.718 122.820 -0.041 0.000 2.265 202 A HA 0.231 4.548 4.320 -0.006 0.000 0.213 202 A C 0.127 177.361 177.584 -0.582 0.000 1.255 202 A CA 0.497 52.362 52.037 -0.286 0.000 0.862 202 A CB -0.603 18.166 19.000 -0.386 0.000 0.852 202 A HN 0.743 nan 8.150 nan 0.000 0.484 203 Y N -0.803 119.512 120.300 0.025 0.000 2.553 203 Y HA 0.455 5.001 4.550 -0.007 0.000 0.347 203 Y C -2.315 173.607 175.900 0.037 0.000 1.019 203 Y CA -2.647 55.473 58.100 0.033 0.000 1.032 203 Y CB 1.508 39.985 38.460 0.028 0.000 1.284 203 Y HN -0.003 nan 8.280 nan 0.000 0.466 204 P HA 0.136 nan 4.420 nan 0.000 0.268 204 P C -0.744 176.647 177.300 0.152 0.000 1.205 204 P CA 0.251 63.431 63.100 0.134 0.000 0.771 204 P CB 1.022 32.796 31.700 0.124 0.000 0.858 205 I N 3.225 123.848 120.570 0.088 0.000 2.359 205 I HA 0.231 4.398 4.170 -0.006 0.000 0.284 205 I C 0.607 176.756 176.117 0.053 0.000 1.018 205 I CA -0.495 60.852 61.300 0.080 0.000 1.173 205 I CB 0.765 38.792 38.000 0.044 0.000 1.326 205 I HN 0.316 nan 8.210 nan 0.000 0.462 206 Q N 5.047 124.886 119.800 0.065 0.000 2.274 206 Q HA 0.446 4.783 4.340 -0.006 0.000 0.256 206 Q C -0.687 175.326 176.000 0.021 0.000 0.927 206 Q CA -0.699 55.114 55.803 0.017 0.000 0.939 206 Q CB 2.478 31.197 28.738 -0.032 0.000 1.201 206 Q HN 0.384 nan 8.270 nan 0.000 0.426 207 L N 3.908 125.135 121.223 0.007 0.000 2.301 207 L HA 0.303 4.640 4.340 -0.006 0.000 0.278 207 L C -1.190 175.681 176.870 0.002 0.000 1.022 207 L CA -0.532 54.316 54.840 0.012 0.000 0.854 207 L CB 1.360 43.426 42.059 0.012 0.000 1.226 207 L HN 0.402 nan 8.230 nan 0.000 0.429 208 V N 6.427 126.343 119.914 0.004 0.000 2.356 208 V HA 0.309 4.425 4.120 -0.006 0.000 0.258 208 V C 0.097 176.193 176.094 0.003 0.000 1.065 208 V CA -0.301 61.998 62.300 -0.003 0.000 0.935 208 V CB 0.939 32.759 31.823 -0.004 0.000 1.061 208 V HN 0.502 nan 8.190 nan 0.000 0.484 209 V N 4.143 124.058 119.914 0.001 0.000 2.513 209 V HA 0.476 4.592 4.120 -0.006 0.000 0.299 209 V C 0.316 176.410 176.094 0.001 0.000 1.035 209 V CA -0.423 61.880 62.300 0.004 0.000 0.889 209 V CB 2.250 34.075 31.823 0.004 0.000 0.988 209 V HN 0.810 nan 8.190 nan 0.000 0.440 210 T N 4.999 119.555 114.554 0.003 0.000 2.821 210 T HA 0.466 4.813 4.350 -0.006 0.000 0.307 210 T C -0.382 174.319 174.700 0.002 0.000 1.034 210 T CA -0.699 61.401 62.100 0.001 0.000 0.953 210 T CB 0.430 69.299 68.868 0.002 0.000 0.968 210 T HN 0.808 nan 8.240 nan 0.000 0.462 211 K N 1.940 122.340 120.400 0.000 0.000 2.270 211 K HA 0.588 4.905 4.320 -0.006 0.000 0.255 211 K C -0.617 175.983 176.600 -0.000 0.000 0.936 211 K CA -0.971 55.316 56.287 -0.000 0.000 0.809 211 K CB 1.984 34.484 32.500 -0.001 0.000 1.131 211 K HN 0.271 nan 8.250 nan 0.000 0.427 212 E N 2.014 122.214 120.200 -0.000 0.000 2.290 212 E HA 0.061 4.408 4.350 -0.006 0.000 0.277 212 E C -0.497 176.103 176.600 -0.001 0.000 1.035 212 E CA -0.607 55.793 56.400 -0.000 0.000 0.873 212 E CB 1.229 30.930 29.700 0.001 0.000 1.029 212 E HN 0.313 nan 8.360 nan 0.000 0.419 213 V N 5.687 125.601 119.914 -0.001 0.000 2.415 213 V HA -0.054 4.063 4.120 -0.006 0.000 0.267 213 V C 0.760 176.853 176.094 -0.001 0.000 1.042 213 V CA -0.241 62.058 62.300 -0.002 0.000 1.000 213 V CB 0.032 31.854 31.823 -0.002 0.000 1.015 213 V HN 0.611 nan 8.190 nan 0.000 0.478 214 E N 5.816 126.015 120.200 -0.002 0.000 2.408 214 E HA 0.124 4.470 4.350 -0.006 0.000 0.259 214 E C -0.224 176.375 176.600 -0.001 0.000 1.110 214 E CA -0.455 55.944 56.400 -0.001 0.000 0.929 214 E CB 0.758 30.457 29.700 -0.002 0.000 0.971 214 E HN 0.546 nan 8.360 nan 0.000 0.438 215 K N 0.926 121.326 120.400 -0.001 0.000 2.319 215 K HA -0.038 4.279 4.320 -0.006 0.000 0.265 215 K C 0.976 177.575 176.600 -0.001 0.000 1.000 215 K CA -0.088 56.199 56.287 -0.001 0.000 0.943 215 K CB 0.422 32.922 32.500 -0.001 0.000 0.950 215 K HN 0.532 nan 8.250 nan 0.000 0.485 216 E N 1.199 121.398 120.200 -0.001 0.000 2.171 216 E HA -0.153 4.194 4.350 -0.006 0.000 0.197 216 E C -0.154 176.445 176.600 -0.001 0.000 0.997 216 E CA 0.975 57.374 56.400 -0.002 0.000 0.810 216 E CB 0.231 29.930 29.700 -0.001 0.000 0.738 216 E HN 0.243 nan 8.360 nan 0.000 0.467 217 V N 0.753 120.666 119.914 -0.001 0.000 2.577 217 V HA 0.386 4.502 4.120 -0.006 0.000 0.294 217 V C -2.575 173.518 176.094 -0.001 0.000 1.052 217 V CA -2.000 60.299 62.300 -0.001 0.000 0.891 217 V CB 1.410 33.232 31.823 -0.001 0.000 1.017 217 V HN 0.050 nan 8.190 nan 0.000 0.436 218 P HA 0.389 nan 4.420 nan 0.000 0.273 218 P C 0.036 177.335 177.300 -0.001 0.000 1.252 218 P CA 0.034 63.134 63.100 -0.001 0.000 0.809 218 P CB 0.176 31.875 31.700 -0.001 0.000 1.017 219 I N 0.000 120.570 120.570 -0.000 0.000 2.984 219 I HA 0.000 4.167 4.170 -0.006 0.000 0.288 219 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 219 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 219 I HN 0.000 nan 8.210 nan 0.000 0.494