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 3c0e_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMASETFEFQ AEITQLMSLI INTVYSNKEI FLRELISNAS DALDKIRYKS DATA SEQUENCE LSDPKQLETE PDLFIRITPK PEQKVLEIRD SGIGMTKAEL INNLGTIAAA DATA SEQUENCE GTKAFMEALS AGADVSMIGQ FGVGFYSLFL VADRVQVISK SNDDEQYIWE DATA SEQUENCE SNAGGSFTVT LDEVNERIGR GTILRLFLKD DQLEYLEEKR IKEVIKRHSE DATA SEQUENCE FVAYPIQLVV TKEVE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.339 175.328 0.018 0.000 0.993 0 H CA 0.000 56.055 56.048 0.011 0.000 1.023 0 H CB 0.000 29.779 29.762 0.028 0.000 1.292 1 M N 2.160 121.769 119.600 0.017 0.000 2.558 1 M HA 0.414 4.890 4.480 -0.006 0.000 0.255 1 M C 1.392 177.706 176.300 0.023 0.000 1.113 1 M CA 1.199 56.510 55.300 0.019 0.000 1.097 1 M CB 0.087 32.695 32.600 0.013 0.000 1.426 1 M HN 0.890 nan 8.290 nan 0.000 0.488 2 A N 1.091 123.925 122.820 0.024 0.000 2.404 2 A HA 0.427 4.743 4.320 -0.006 0.000 0.273 2 A C 0.012 177.618 177.584 0.036 0.000 1.144 2 A CA -0.272 51.777 52.037 0.019 0.000 0.806 2 A CB 0.062 19.070 19.000 0.012 0.000 1.080 2 A HN 0.412 nan 8.150 nan 0.000 0.509 3 S N 1.975 117.688 115.700 0.022 0.000 2.646 3 S HA 0.399 4.865 4.470 -0.006 0.000 0.276 3 S C -0.126 174.463 174.600 -0.018 0.000 1.222 3 S CA -0.614 57.606 58.200 0.034 0.000 1.014 3 S CB 1.039 64.252 63.200 0.021 0.000 0.991 3 S HN 0.754 nan 8.310 nan 0.000 0.533 4 E N 0.785 120.977 120.200 -0.014 0.000 2.183 4 E HA 0.428 4.774 4.350 -0.006 0.000 0.271 4 E C -0.926 175.456 176.600 -0.364 0.000 0.919 4 E CA -0.587 55.692 56.400 -0.200 0.000 0.781 4 E CB 1.692 31.294 29.700 -0.162 0.000 1.140 4 E HN 0.411 nan 8.360 nan 0.000 0.402 5 T N 2.518 116.721 114.554 -0.585 0.000 2.859 5 T HA 0.553 4.900 4.350 -0.006 0.000 0.281 5 T C -0.840 173.262 174.700 -0.996 0.000 1.005 5 T CA -0.429 61.319 62.100 -0.586 0.000 1.025 5 T CB 0.373 69.029 68.868 -0.353 0.000 0.977 5 T HN 0.219 nan 8.240 nan 0.000 0.458 6 F N 0.700 120.221 119.950 -0.715 0.000 2.599 6 F HA 0.449 4.972 4.527 -0.006 0.000 0.311 6 F C 0.256 175.582 175.800 -0.790 0.000 1.076 6 F CA -1.246 56.262 58.000 -0.819 0.000 0.937 6 F CB 1.636 39.894 39.000 -1.237 0.000 1.282 6 F HN 0.293 nan 8.300 nan 0.000 0.460 7 E N 1.413 121.497 120.200 -0.193 0.000 2.216 7 E HA 0.282 4.628 4.350 -0.006 0.000 0.279 7 E C -0.983 175.701 176.600 0.139 0.000 0.997 7 E CA -0.561 55.817 56.400 -0.036 0.000 0.817 7 E CB 1.347 31.066 29.700 0.032 0.000 1.096 7 E HN 0.288 nan 8.360 nan 0.000 0.393 8 F N 1.348 121.480 119.950 0.303 0.000 2.459 8 F HA 0.002 4.525 4.527 -0.006 0.000 0.346 8 F C 1.416 177.336 175.800 0.200 0.000 1.128 8 F CA 0.083 58.298 58.000 0.359 0.000 1.268 8 F CB 0.470 39.646 39.000 0.292 0.000 1.161 8 F HN 0.279 nan 8.300 nan 0.000 0.583 9 Q N 1.837 121.874 119.800 0.395 0.000 2.349 9 Q HA 0.171 4.508 4.340 -0.006 0.000 0.287 9 Q C 0.880 176.990 176.000 0.182 0.000 1.044 9 Q CA 0.641 56.580 55.803 0.226 0.000 0.918 9 Q CB 1.181 30.022 28.738 0.172 0.000 1.242 9 Q HN 0.744 nan 8.270 nan 0.000 0.405 10 A N 3.690 126.578 122.820 0.113 0.000 1.940 10 A HA -0.220 4.097 4.320 -0.006 0.000 0.219 10 A C 1.567 179.163 177.584 0.020 0.000 1.176 10 A CA 1.908 53.986 52.037 0.068 0.000 0.631 10 A CB -0.428 18.599 19.000 0.045 0.000 0.814 10 A HN 0.878 nan 8.150 nan 0.000 0.446 11 E N -0.095 120.112 120.200 0.013 0.000 2.150 11 E HA -0.075 4.271 4.350 -0.006 0.000 0.193 11 E C 1.735 178.285 176.600 -0.083 0.000 0.985 11 E CA 0.944 57.328 56.400 -0.027 0.000 0.814 11 E CB -0.291 29.402 29.700 -0.012 0.000 0.752 11 E HN 0.737 nan 8.360 nan 0.000 0.466 12 I N 0.178 120.696 120.570 -0.087 0.000 2.286 12 I HA -0.234 3.932 4.170 -0.006 0.000 0.245 12 I C 2.017 177.928 176.117 -0.345 0.000 1.104 12 I CA 1.101 62.248 61.300 -0.255 0.000 1.397 12 I CB -0.396 37.510 38.000 -0.158 0.000 1.072 12 I HN 0.093 nan 8.210 nan 0.000 0.417 13 T N 0.102 114.518 114.554 -0.229 0.000 2.684 13 T HA -0.299 4.048 4.350 -0.006 0.000 0.267 13 T C 1.872 176.454 174.700 -0.196 0.000 1.036 13 T CA 1.674 63.630 62.100 -0.239 0.000 1.148 13 T CB -0.292 68.538 68.868 -0.064 0.000 0.863 13 T HN 0.403 nan 8.240 nan 0.000 0.436 14 Q N 0.013 119.733 119.800 -0.133 0.000 2.084 14 Q HA -0.131 4.206 4.340 -0.006 0.000 0.202 14 Q C 2.334 178.255 176.000 -0.131 0.000 0.978 14 Q CA 1.247 56.984 55.803 -0.111 0.000 0.844 14 Q CB -0.257 28.433 28.738 -0.080 0.000 0.898 14 Q HN 0.390 nan 8.270 nan 0.000 0.426 15 L N 0.358 121.489 121.223 -0.153 0.000 2.046 15 L HA -0.165 4.171 4.340 -0.006 0.000 0.208 15 L C 2.160 178.952 176.870 -0.130 0.000 1.077 15 L CA 1.821 56.586 54.840 -0.126 0.000 0.747 15 L CB -0.420 41.552 42.059 -0.145 0.000 0.896 15 L HN 0.323 nan 8.230 nan 0.000 0.432 16 M N -1.568 117.891 119.600 -0.234 0.000 2.159 16 M HA -0.198 4.278 4.480 -0.006 0.000 0.263 16 M C 2.491 178.640 176.300 -0.252 0.000 1.063 16 M CA 1.866 56.995 55.300 -0.285 0.000 1.110 16 M CB -0.428 31.849 32.600 -0.537 0.000 1.374 16 M HN 0.433 nan 8.290 nan 0.000 0.411 17 S N 0.745 116.320 115.700 -0.208 0.000 2.368 17 S HA -0.081 4.385 4.470 -0.006 0.000 0.224 17 S C 1.790 176.334 174.600 -0.094 0.000 1.029 17 S CA 0.990 59.100 58.200 -0.149 0.000 0.988 17 S CB -0.236 62.892 63.200 -0.119 0.000 0.838 17 S HN 0.373 nan 8.310 nan 0.000 0.462 18 L N 0.923 122.096 121.223 -0.083 0.000 1.970 18 L HA -0.140 4.196 4.340 -0.006 0.000 0.212 18 L C 2.444 179.302 176.870 -0.020 0.000 1.071 18 L CA 1.698 56.503 54.840 -0.057 0.000 0.751 18 L CB -0.626 41.388 42.059 -0.076 0.000 0.889 18 L HN 0.367 nan 8.230 nan 0.000 0.432 19 I N -0.373 120.200 120.570 0.006 0.000 2.179 19 I HA -0.321 3.845 4.170 -0.006 0.000 0.242 19 I C 2.506 178.671 176.117 0.079 0.000 1.088 19 I CA 1.463 62.806 61.300 0.072 0.000 1.357 19 I CB -0.167 37.925 38.000 0.153 0.000 1.051 19 I HN 0.242 nan 8.210 nan 0.000 0.409 20 I N 0.935 121.525 120.570 0.033 0.000 2.614 20 I HA -0.251 3.916 4.170 -0.006 0.000 0.258 20 I C 1.687 177.826 176.117 0.037 0.000 1.189 20 I CA 1.405 62.735 61.300 0.049 0.000 1.462 20 I CB -0.133 37.839 38.000 -0.046 0.000 1.092 20 I HN 0.318 nan 8.210 nan 0.000 0.442 21 N N -0.131 118.578 118.700 0.015 0.000 2.254 21 N HA 0.015 4.751 4.740 -0.006 0.000 0.190 21 N C 0.641 176.171 175.510 0.034 0.000 1.107 21 N CA 0.160 53.219 53.050 0.016 0.000 0.869 21 N CB 0.241 38.724 38.487 -0.007 0.000 0.983 21 N HN 0.188 nan 8.380 nan 0.000 0.487 22 T N 0.876 115.460 114.554 0.051 0.000 2.930 22 T HA 0.128 4.474 4.350 -0.006 0.000 0.306 22 T C 1.424 176.187 174.700 0.105 0.000 1.045 22 T CA -0.281 61.863 62.100 0.074 0.000 1.134 22 T CB 0.891 69.813 68.868 0.090 0.000 0.961 22 T HN 0.010 nan 8.240 nan 0.000 0.545 23 V N 4.055 124.029 119.914 0.100 0.000 3.577 23 V HA 0.318 4.434 4.120 -0.006 0.000 0.294 23 V C 0.670 176.837 176.094 0.123 0.000 1.317 23 V CA -0.687 61.668 62.300 0.092 0.000 1.169 23 V CB -2.005 29.851 31.823 0.056 0.000 1.011 23 V HN 0.843 nan 8.190 nan 0.000 0.426 24 Y N 2.583 122.908 120.300 0.040 0.000 3.073 24 Y HA -0.024 4.522 4.550 -0.006 0.000 0.343 24 Y C 1.857 177.794 175.900 0.062 0.000 1.274 24 Y CA 0.824 58.954 58.100 0.050 0.000 1.554 24 Y CB 0.995 39.492 38.460 0.062 0.000 1.250 24 Y HN 0.439 nan 8.280 nan 0.000 0.622 25 S N 1.963 117.322 115.700 -0.569 0.000 2.446 25 S HA 0.005 4.471 4.470 -0.006 0.000 0.225 25 S C 0.368 174.745 174.600 -0.371 0.000 1.016 25 S CA 0.518 58.502 58.200 -0.360 0.000 0.943 25 S CB -0.031 63.012 63.200 -0.262 0.000 0.786 25 S HN 0.735 nan 8.310 nan 0.000 0.508 26 N N 1.867 120.100 118.700 -0.780 0.000 3.271 26 N HA 0.310 5.046 4.740 -0.006 0.000 0.303 26 N C 0.126 175.738 175.510 0.169 0.000 1.415 26 N CA -0.076 52.834 53.050 -0.233 0.000 1.159 26 N CB 0.824 39.210 38.487 -0.169 0.000 1.432 26 N HN 0.485 nan 8.380 nan 0.000 0.521 27 K N 0.626 121.143 120.400 0.195 0.000 2.280 27 K HA -0.128 4.189 4.320 -0.006 0.000 0.202 27 K C 1.642 178.425 176.600 0.304 0.000 1.047 27 K CA 0.804 57.257 56.287 0.277 0.000 0.942 27 K CB 0.262 32.888 32.500 0.209 0.000 0.739 27 K HN 0.372 nan 8.250 nan 0.000 0.457 28 E N 1.930 122.310 120.200 0.299 0.000 2.401 28 E HA -0.209 4.138 4.350 -0.006 0.000 0.199 28 E C 1.684 178.331 176.600 0.079 0.000 1.023 28 E CA 1.034 57.572 56.400 0.230 0.000 0.859 28 E CB -0.667 29.218 29.700 0.309 0.000 0.780 28 E HN 0.620 nan 8.360 nan 0.000 0.523 29 I N -0.718 119.949 120.570 0.163 0.000 2.530 29 I HA -0.196 3.970 4.170 -0.006 0.000 0.257 29 I C 2.504 178.598 176.117 -0.039 0.000 1.179 29 I CA 1.163 62.501 61.300 0.062 0.000 1.440 29 I CB -0.959 37.125 38.000 0.141 0.000 1.087 29 I HN 0.005 nan 8.210 nan 0.000 0.440 30 F N 1.134 121.038 119.950 -0.077 0.000 2.202 30 F HA -0.129 4.394 4.527 -0.006 0.000 0.301 30 F C 1.915 177.638 175.800 -0.128 0.000 1.082 30 F CA 1.188 59.113 58.000 -0.126 0.000 1.313 30 F CB -1.049 37.842 39.000 -0.183 0.000 1.024 30 F HN 0.122 nan 8.300 nan 0.000 0.495 31 L N 1.268 121.637 121.223 -1.423 0.000 2.056 31 L HA -0.040 4.297 4.340 -0.006 0.000 0.207 31 L C 2.802 179.410 176.870 -0.436 0.000 1.078 31 L CA 1.719 55.893 54.840 -1.110 0.000 0.749 31 L CB -1.060 40.403 42.059 -0.994 0.000 0.901 31 L HN 0.325 nan 8.230 nan 0.000 0.433 32 R N -0.684 119.631 120.500 -0.308 0.000 2.091 32 R HA -0.172 4.165 4.340 -0.006 0.000 0.238 32 R C 1.957 178.166 176.300 -0.151 0.000 1.136 32 R CA 1.572 57.561 56.100 -0.184 0.000 0.959 32 R CB -0.104 30.042 30.300 -0.258 0.000 0.856 32 R HN 0.388 nan 8.270 nan 0.000 0.437 33 E N 0.805 120.915 120.200 -0.150 0.000 2.072 33 E HA -0.154 4.193 4.350 -0.006 0.000 0.191 33 E C 2.143 178.697 176.600 -0.076 0.000 0.985 33 E CA 1.012 57.354 56.400 -0.096 0.000 0.801 33 E CB -0.191 29.467 29.700 -0.071 0.000 0.750 33 E HN 0.441 nan 8.360 nan 0.000 0.452 34 L N 0.315 121.482 121.223 -0.093 0.000 2.109 34 L HA -0.065 4.271 4.340 -0.006 0.000 0.207 34 L C 2.534 179.371 176.870 -0.055 0.000 1.086 34 L CA 0.723 55.526 54.840 -0.060 0.000 0.760 34 L CB -0.411 41.619 42.059 -0.048 0.000 0.910 34 L HN 0.061 nan 8.230 nan 0.000 0.437 35 I N -0.611 119.916 120.570 -0.073 0.000 2.315 35 I HA -0.237 3.930 4.170 -0.006 0.000 0.248 35 I C 2.628 178.735 176.117 -0.015 0.000 1.117 35 I CA 0.900 62.177 61.300 -0.038 0.000 1.404 35 I CB -0.163 37.817 38.000 -0.034 0.000 1.071 35 I HN 0.165 nan 8.210 nan 0.000 0.419 36 S N 0.987 116.671 115.700 -0.026 0.000 2.359 36 S HA -0.173 4.293 4.470 -0.006 0.000 0.224 36 S C 1.750 176.338 174.600 -0.020 0.000 1.035 36 S CA 1.555 59.747 58.200 -0.014 0.000 1.018 36 S CB -0.377 62.805 63.200 -0.031 0.000 0.876 36 S HN 0.442 nan 8.310 nan 0.000 0.448 37 N N 1.920 120.600 118.700 -0.034 0.000 2.120 37 N HA -0.000 4.736 4.740 -0.006 0.000 0.188 37 N C 1.758 177.231 175.510 -0.061 0.000 1.024 37 N CA 1.273 54.295 53.050 -0.045 0.000 0.852 37 N CB -0.709 37.758 38.487 -0.034 0.000 1.003 37 N HN 0.412 nan 8.380 nan 0.000 0.424 38 A N 0.149 122.934 122.820 -0.058 0.000 1.877 38 A HA -0.152 4.165 4.320 -0.006 0.000 0.216 38 A C 2.436 179.949 177.584 -0.117 0.000 1.186 38 A CA 2.042 54.024 52.037 -0.092 0.000 0.620 38 A CB -1.130 17.825 19.000 -0.074 0.000 0.822 38 A HN 0.322 nan 8.150 nan 0.000 0.443 39 S N -0.182 115.497 115.700 -0.036 0.000 2.370 39 S HA -0.223 4.243 4.470 -0.006 0.000 0.226 39 S C 1.675 176.291 174.600 0.027 0.000 1.033 39 S CA 1.905 60.136 58.200 0.052 0.000 1.011 39 S CB -0.607 62.696 63.200 0.172 0.000 0.852 39 S HN 0.574 nan 8.310 nan 0.000 0.457 40 D N 1.396 121.792 120.400 -0.006 0.000 2.123 40 D HA -0.029 4.608 4.640 -0.006 0.000 0.196 40 D C 2.224 178.487 176.300 -0.063 0.000 0.992 40 D CA 1.361 55.347 54.000 -0.024 0.000 0.833 40 D CB -0.739 40.035 40.800 -0.043 0.000 0.954 40 D HN 0.511 nan 8.370 nan 0.000 0.455 41 A N 0.451 123.208 122.820 -0.105 0.000 1.933 41 A HA -0.104 4.212 4.320 -0.006 0.000 0.218 41 A C 2.372 179.860 177.584 -0.160 0.000 1.175 41 A CA 0.850 52.809 52.037 -0.130 0.000 0.628 41 A CB -0.703 18.208 19.000 -0.149 0.000 0.814 41 A HN 0.195 nan 8.150 nan 0.000 0.444 42 L N -0.538 120.533 121.223 -0.253 0.000 2.056 42 L HA -0.183 4.153 4.340 -0.006 0.000 0.207 42 L C 2.139 178.933 176.870 -0.126 0.000 1.078 42 L CA 1.394 56.001 54.840 -0.388 0.000 0.749 42 L CB -0.636 40.786 42.059 -1.062 0.000 0.901 42 L HN 0.263 nan 8.230 nan 0.000 0.433 43 D N 0.086 120.502 120.400 0.027 0.000 2.133 43 D HA -0.186 4.451 4.640 -0.006 0.000 0.195 43 D C 2.193 178.546 176.300 0.088 0.000 0.997 43 D CA 1.113 55.195 54.000 0.135 0.000 0.840 43 D CB -0.116 40.748 40.800 0.106 0.000 0.947 43 D HN 0.158 nan 8.370 nan 0.000 0.452 44 K N 0.344 120.755 120.400 0.018 0.000 2.026 44 K HA -0.101 4.216 4.320 -0.006 0.000 0.208 44 K C 2.250 178.881 176.600 0.052 0.000 1.048 44 K CA 0.301 56.601 56.287 0.022 0.000 0.929 44 K CB -0.676 31.805 32.500 -0.031 0.000 0.713 44 K HN 0.216 nan 8.250 nan 0.000 0.439 45 I N 1.423 121.994 120.570 0.002 0.000 2.315 45 I HA -0.183 3.983 4.170 -0.006 0.000 0.248 45 I C 2.560 178.697 176.117 0.032 0.000 1.117 45 I CA 1.155 62.454 61.300 -0.001 0.000 1.404 45 I CB -0.167 37.802 38.000 -0.052 0.000 1.071 45 I HN 0.054 nan 8.210 nan 0.000 0.419 46 R N -0.991 119.545 120.500 0.059 0.000 2.081 46 R HA -0.258 4.079 4.340 -0.006 0.000 0.235 46 R C 2.438 178.791 176.300 0.088 0.000 1.131 46 R CA 1.925 58.075 56.100 0.083 0.000 0.960 46 R CB -0.651 29.734 30.300 0.142 0.000 0.856 46 R HN 0.459 nan 8.270 nan 0.000 0.436 47 Y N 1.159 121.467 120.300 0.013 0.000 2.200 47 Y HA -0.176 4.370 4.550 -0.006 0.000 0.290 47 Y C 2.240 178.139 175.900 -0.003 0.000 1.137 47 Y CA 2.012 60.115 58.100 0.005 0.000 1.163 47 Y CB -0.053 38.408 38.460 0.002 0.000 0.988 47 Y HN -0.001 nan 8.280 nan 0.000 0.518 48 K N -0.493 120.006 120.400 0.166 0.000 2.103 48 K HA -0.153 4.163 4.320 -0.006 0.000 0.207 48 K C 1.966 178.557 176.600 -0.014 0.000 1.048 48 K CA 1.715 58.047 56.287 0.076 0.000 0.930 48 K CB -0.242 32.297 32.500 0.065 0.000 0.716 48 K HN 0.250 nan 8.250 nan 0.000 0.444 49 S N 1.267 116.957 115.700 -0.018 0.000 2.507 49 S HA -0.012 4.454 4.470 -0.006 0.000 0.235 49 S C 1.648 176.207 174.600 -0.067 0.000 0.988 49 S CA 0.515 58.697 58.200 -0.032 0.000 0.944 49 S CB -0.142 63.050 63.200 -0.013 0.000 0.762 49 S HN 0.274 nan 8.310 nan 0.000 0.526 50 L N 1.542 122.687 121.223 -0.131 0.000 2.127 50 L HA -0.130 4.206 4.340 -0.006 0.000 0.211 50 L C 2.267 179.059 176.870 -0.129 0.000 1.089 50 L CA 1.476 56.214 54.840 -0.171 0.000 0.757 50 L CB -0.474 41.384 42.059 -0.336 0.000 0.899 50 L HN 0.441 nan 8.230 nan 0.000 0.434 51 S N -3.907 111.726 115.700 -0.113 0.000 2.603 51 S HA 0.095 4.561 4.470 -0.006 0.000 0.232 51 S C 0.279 174.853 174.600 -0.043 0.000 1.016 51 S CA -0.425 57.731 58.200 -0.072 0.000 0.976 51 S CB 0.492 63.651 63.200 -0.068 0.000 0.921 51 S HN 0.248 nan 8.310 nan 0.000 0.516 52 D N 1.447 121.823 120.400 -0.039 0.000 2.714 52 D HA 0.384 5.020 4.640 -0.006 0.000 0.264 52 D C -2.480 173.808 176.300 -0.019 0.000 1.231 52 D CA -1.840 52.147 54.000 -0.022 0.000 0.802 52 D CB 1.478 42.270 40.800 -0.013 0.000 1.319 52 D HN -0.035 nan 8.370 nan 0.000 0.528 53 P HA -0.115 nan 4.420 nan 0.000 0.219 53 P C 1.412 178.707 177.300 -0.008 0.000 1.146 53 P CA 1.430 64.521 63.100 -0.015 0.000 0.808 53 P CB 0.226 31.918 31.700 -0.014 0.000 0.779 54 K N 0.319 120.715 120.400 -0.006 0.000 2.281 54 K HA -0.192 4.124 4.320 -0.006 0.000 0.203 54 K C 1.984 178.582 176.600 -0.002 0.000 1.046 54 K CA 1.313 57.598 56.287 -0.003 0.000 0.938 54 K CB -1.541 30.958 32.500 -0.002 0.000 0.737 54 K HN 0.239 nan 8.250 nan 0.000 0.458 55 Q N -0.277 119.520 119.800 -0.005 0.000 2.226 55 Q HA 0.010 4.347 4.340 -0.006 0.000 0.204 55 Q C 2.040 178.036 176.000 -0.007 0.000 0.975 55 Q CA 1.119 56.918 55.803 -0.005 0.000 0.866 55 Q CB -0.120 28.615 28.738 -0.006 0.000 0.915 55 Q HN 0.650 nan 8.270 nan 0.000 0.440 56 L N 0.195 121.415 121.223 -0.004 0.000 2.418 56 L HA -0.066 4.271 4.340 -0.006 0.000 0.218 56 L C 1.856 178.729 176.870 0.004 0.000 1.125 56 L CA 0.413 55.252 54.840 -0.002 0.000 0.835 56 L CB -0.110 41.951 42.059 0.004 0.000 0.953 56 L HN 0.181 nan 8.230 nan 0.000 0.454 57 E N -0.162 120.041 120.200 0.005 0.000 2.268 57 E HA -0.163 4.183 4.350 -0.006 0.000 0.195 57 E C 1.967 178.575 176.600 0.013 0.000 0.995 57 E CA 1.599 58.005 56.400 0.010 0.000 0.836 57 E CB -0.038 29.667 29.700 0.008 0.000 0.763 57 E HN 0.553 nan 8.360 nan 0.000 0.491 58 T N -0.846 113.713 114.554 0.008 0.000 3.007 58 T HA -0.130 4.216 4.350 -0.006 0.000 0.270 58 T C 0.801 175.512 174.700 0.017 0.000 1.107 58 T CA 0.968 63.074 62.100 0.010 0.000 1.118 58 T CB 0.115 68.985 68.868 0.004 0.000 0.889 58 T HN -0.038 nan 8.240 nan 0.000 0.506 59 E N 0.717 120.927 120.200 0.017 0.000 2.683 59 E HA 0.300 4.646 4.350 -0.006 0.000 0.389 59 E C -2.715 173.909 176.600 0.039 0.000 1.040 59 E CA -1.583 54.839 56.400 0.037 0.000 0.739 59 E CB 0.961 30.673 29.700 0.019 0.000 1.597 59 E HN -0.039 nan 8.360 nan 0.000 0.381 60 P HA 0.003 nan 4.420 nan 0.000 0.220 60 P C -0.394 176.955 177.300 0.082 0.000 1.148 60 P CA 0.707 63.839 63.100 0.053 0.000 0.803 60 P CB 0.264 31.993 31.700 0.049 0.000 0.782 61 D N 0.124 120.609 120.400 0.141 0.000 2.277 61 D HA 0.201 4.838 4.640 -0.006 0.000 0.249 61 D C 0.124 176.560 176.300 0.227 0.000 1.134 61 D CA 0.070 54.208 54.000 0.230 0.000 0.863 61 D CB 0.603 41.591 40.800 0.313 0.000 1.143 61 D HN 0.050 nan 8.370 nan 0.000 0.458 62 L N 4.143 125.469 121.223 0.171 0.000 2.262 62 L HA 0.498 4.835 4.340 -0.006 0.000 0.288 62 L C -0.397 176.541 176.870 0.114 0.000 1.035 62 L CA -0.812 54.025 54.840 -0.005 0.000 0.820 62 L CB -0.169 41.921 42.059 0.051 0.000 1.204 62 L HN 0.306 nan 8.230 nan 0.000 0.424 63 F N 1.847 121.767 119.950 -0.050 0.000 2.686 63 F HA 0.751 5.275 4.527 -0.005 0.000 0.311 63 F C -1.179 174.593 175.800 -0.047 0.000 1.128 63 F CA -1.251 56.748 58.000 -0.001 0.000 0.946 63 F CB 1.276 40.285 39.000 0.015 0.000 1.336 63 F HN 0.043 nan 8.300 nan 0.000 0.457 64 I N 2.174 122.891 120.570 0.246 0.000 2.433 64 I HA 0.572 4.738 4.170 -0.006 0.000 0.292 64 I C -0.674 175.605 176.117 0.270 0.000 1.001 64 I CA -0.720 60.675 61.300 0.158 0.000 1.119 64 I CB 2.118 40.166 38.000 0.080 0.000 1.289 64 I HN 0.726 nan 8.210 nan 0.000 0.438 65 R N 6.711 127.365 120.500 0.258 0.000 2.575 65 R HA 0.704 5.041 4.340 -0.006 0.000 0.293 65 R C -1.761 174.603 176.300 0.107 0.000 0.983 65 R CA -0.566 55.647 56.100 0.189 0.000 0.887 65 R CB 1.766 32.203 30.300 0.229 0.000 1.184 65 R HN 0.626 nan 8.270 nan 0.000 0.445 66 I N 3.220 123.829 120.570 0.066 0.000 2.389 66 I HA 0.299 4.466 4.170 -0.006 0.000 0.288 66 I C -0.638 175.502 176.117 0.038 0.000 0.999 66 I CA -0.572 60.758 61.300 0.050 0.000 1.129 66 I CB 2.419 40.445 38.000 0.044 0.000 1.288 66 I HN 0.551 nan 8.210 nan 0.000 0.444 67 T N 6.834 121.408 114.554 0.034 0.000 2.934 67 T HA 0.356 4.703 4.350 -0.006 0.000 0.328 67 T C -2.613 172.095 174.700 0.014 0.000 1.068 67 T CA -1.402 60.710 62.100 0.019 0.000 1.018 67 T CB 1.314 70.190 68.868 0.013 0.000 1.009 67 T HN 0.187 nan 8.240 nan 0.000 0.471 68 P HA 0.326 nan 4.420 nan 0.000 0.276 68 P C -0.554 176.745 177.300 -0.002 0.000 1.230 68 P CA -0.549 62.560 63.100 0.015 0.000 0.776 68 P CB 0.595 32.312 31.700 0.028 0.000 0.888 69 K N 4.482 124.872 120.400 -0.018 0.000 2.624 69 K HA 0.242 4.558 4.320 -0.006 0.000 0.200 69 K C -2.085 174.506 176.600 -0.016 0.000 1.036 69 K CA -1.528 54.746 56.287 -0.022 0.000 1.029 69 K CB 1.247 33.720 32.500 -0.044 0.000 1.317 69 K HN 0.221 nan 8.250 nan 0.000 0.555 70 P HA -0.257 nan 4.420 nan 0.000 0.215 70 P C 1.496 178.801 177.300 0.008 0.000 1.153 70 P CA 1.563 64.666 63.100 0.005 0.000 0.853 70 P CB 0.391 32.095 31.700 0.007 0.000 0.788 71 E N 0.340 120.545 120.200 0.009 0.000 2.118 71 E HA -0.257 4.089 4.350 -0.006 0.000 0.195 71 E C 1.802 178.417 176.600 0.025 0.000 0.992 71 E CA 1.500 57.909 56.400 0.016 0.000 0.804 71 E CB -1.684 28.026 29.700 0.016 0.000 0.741 71 E HN 0.512 nan 8.360 nan 0.000 0.458 72 Q N -0.788 119.022 119.800 0.016 0.000 2.360 72 Q HA 0.196 4.532 4.340 -0.006 0.000 0.202 72 Q C -0.180 175.838 176.000 0.029 0.000 0.915 72 Q CA 0.198 56.020 55.803 0.032 0.000 0.943 72 Q CB 0.273 29.017 28.738 0.009 0.000 1.064 72 Q HN 0.452 nan 8.270 nan 0.000 0.511 73 K N 0.195 120.604 120.400 0.015 0.000 3.156 73 K HA -0.172 4.145 4.320 -0.006 0.000 0.266 73 K C -1.104 175.473 176.600 -0.038 0.000 0.966 73 K CA 0.120 56.417 56.287 0.016 0.000 0.719 73 K CB -1.634 30.900 32.500 0.056 0.000 1.333 73 K HN 0.039 nan 8.250 nan 0.000 0.468 74 V N 1.039 120.891 119.914 -0.104 0.000 2.680 74 V HA 0.579 4.696 4.120 -0.006 0.000 0.309 74 V C -0.667 175.351 176.094 -0.127 0.000 1.052 74 V CA -0.994 61.166 62.300 -0.233 0.000 0.908 74 V CB 1.929 33.521 31.823 -0.384 0.000 1.001 74 V HN 0.264 nan 8.190 nan 0.000 0.431 75 L N 4.106 125.258 121.223 -0.119 0.000 2.381 75 L HA 0.628 4.965 4.340 -0.006 0.000 0.274 75 L C -0.433 176.412 176.870 -0.043 0.000 0.988 75 L CA 0.134 54.955 54.840 -0.032 0.000 0.824 75 L CB 1.850 43.938 42.059 0.048 0.000 1.263 75 L HN 0.692 nan 8.230 nan 0.000 0.410 76 E N 5.173 125.362 120.200 -0.019 0.000 2.166 76 E HA 0.513 4.860 4.350 -0.006 0.000 0.275 76 E C -1.216 175.401 176.600 0.028 0.000 0.941 76 E CA -0.600 55.797 56.400 -0.006 0.000 0.784 76 E CB 2.242 31.938 29.700 -0.007 0.000 1.115 76 E HN 0.443 nan 8.360 nan 0.000 0.399 77 I N 2.927 123.517 120.570 0.032 0.000 2.382 77 I HA 0.287 4.454 4.170 -0.006 0.000 0.285 77 I C -0.185 175.952 176.117 0.033 0.000 1.007 77 I CA -0.274 61.048 61.300 0.036 0.000 1.142 77 I CB 1.283 39.299 38.000 0.028 0.000 1.289 77 I HN 0.285 nan 8.210 nan 0.000 0.453 78 R N 4.791 125.322 120.500 0.052 0.000 2.637 78 R HA 0.691 5.028 4.340 -0.006 0.000 0.291 78 R C -1.535 174.760 176.300 -0.008 0.000 0.963 78 R CA -0.551 55.578 56.100 0.048 0.000 0.901 78 R CB 1.520 31.896 30.300 0.128 0.000 1.160 78 R HN 0.772 nan 8.270 nan 0.000 0.457 79 D N 0.456 120.783 120.400 -0.121 0.000 2.601 79 D HA 0.175 4.811 4.640 -0.006 0.000 0.230 79 D C -0.756 175.279 176.300 -0.442 0.000 1.106 79 D CA -0.854 52.967 54.000 -0.298 0.000 0.873 79 D CB 2.094 42.747 40.800 -0.244 0.000 1.515 79 D HN 0.363 nan 8.370 nan 0.000 0.468 80 S N -0.083 115.179 115.700 -0.729 0.000 2.596 80 S HA 0.482 4.949 4.470 -0.006 0.000 0.248 80 S C 0.850 175.225 174.600 -0.375 0.000 1.162 80 S CA -0.635 57.210 58.200 -0.592 0.000 1.185 80 S CB -0.230 62.469 63.200 -0.835 0.000 0.833 80 S HN 0.659 nan 8.310 nan 0.000 0.472 81 G N 1.365 109.980 108.800 -0.309 0.000 2.504 81 G HA2 0.418 4.374 3.960 -0.006 0.000 0.257 81 G HA3 0.418 4.374 3.960 -0.006 0.000 0.257 81 G C 0.747 175.553 174.900 -0.156 0.000 1.451 81 G CA -0.543 44.415 45.100 -0.237 0.000 1.059 81 G HN 0.350 nan 8.290 nan 0.000 0.550 82 I N 0.392 120.889 120.570 -0.122 0.000 2.454 82 I HA 0.162 4.328 4.170 -0.006 0.000 0.254 82 I C 1.549 177.619 176.117 -0.078 0.000 1.156 82 I CA 1.863 63.112 61.300 -0.085 0.000 1.433 82 I CB -0.794 37.164 38.000 -0.070 0.000 1.082 82 I HN 1.126 nan 8.210 nan 0.000 0.432 83 G N 0.379 109.123 108.800 -0.093 0.000 2.855 83 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.352 83 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.352 83 G C -0.329 174.524 174.900 -0.079 0.000 1.415 83 G CA -0.049 45.005 45.100 -0.077 0.000 0.871 83 G HN 0.296 nan 8.290 nan 0.000 0.543 84 M N 1.364 120.923 119.600 -0.069 0.000 2.263 84 M HA 0.422 4.899 4.480 -0.006 0.000 0.295 84 M C 0.873 177.148 176.300 -0.041 0.000 1.028 84 M CA -0.358 54.889 55.300 -0.087 0.000 0.921 84 M CB 2.367 34.876 32.600 -0.151 0.000 1.601 84 M HN 1.088 nan 8.290 nan 0.000 0.440 85 T N -1.221 113.304 114.554 -0.048 0.000 2.748 85 T HA 0.155 4.502 4.350 -0.006 0.000 0.304 85 T C 1.078 175.704 174.700 -0.124 0.000 1.041 85 T CA -0.352 61.728 62.100 -0.032 0.000 1.033 85 T CB 1.055 69.898 68.868 -0.041 0.000 0.995 85 T HN 0.847 nan 8.240 nan 0.000 0.536 86 K N 0.508 120.747 120.400 -0.268 0.000 2.044 86 K HA -0.186 4.130 4.320 -0.006 0.000 0.210 86 K C 2.466 178.884 176.600 -0.302 0.000 1.049 86 K CA 1.564 57.527 56.287 -0.541 0.000 0.927 86 K CB -0.973 30.924 32.500 -1.004 0.000 0.713 86 K HN 0.738 nan 8.250 nan 0.000 0.443 87 A N 1.079 123.769 122.820 -0.216 0.000 1.933 87 A HA -0.195 4.121 4.320 -0.006 0.000 0.218 87 A C 1.861 179.348 177.584 -0.163 0.000 1.175 87 A CA 1.800 53.739 52.037 -0.165 0.000 0.628 87 A CB -0.464 18.473 19.000 -0.106 0.000 0.814 87 A HN 0.530 nan 8.150 nan 0.000 0.444 88 E N -0.279 119.828 120.200 -0.155 0.000 2.106 88 E HA -0.114 4.232 4.350 -0.006 0.000 0.192 88 E C 1.944 178.403 176.600 -0.235 0.000 0.984 88 E CA 0.955 57.255 56.400 -0.168 0.000 0.806 88 E CB -0.252 29.361 29.700 -0.144 0.000 0.750 88 E HN 0.632 nan 8.360 nan 0.000 0.458 89 L N 0.672 121.750 121.223 -0.242 0.000 1.989 89 L HA -0.231 4.105 4.340 -0.006 0.000 0.211 89 L C 2.461 179.123 176.870 -0.346 0.000 1.071 89 L CA 1.144 55.784 54.840 -0.333 0.000 0.749 89 L CB -0.433 41.531 42.059 -0.158 0.000 0.890 89 L HN 0.179 nan 8.230 nan 0.000 0.431 90 I N -0.122 120.323 120.570 -0.209 0.000 2.151 90 I HA -0.349 3.817 4.170 -0.006 0.000 0.243 90 I C 2.387 178.410 176.117 -0.158 0.000 1.080 90 I CA 1.655 62.847 61.300 -0.180 0.000 1.339 90 I CB -0.401 37.372 38.000 -0.377 0.000 1.039 90 I HN 0.367 nan 8.210 nan 0.000 0.409 91 N N 1.046 119.645 118.700 -0.168 0.000 2.109 91 N HA -0.147 4.589 4.740 -0.006 0.000 0.188 91 N C 1.562 176.987 175.510 -0.142 0.000 1.034 91 N CA 1.593 54.572 53.050 -0.118 0.000 0.846 91 N CB -0.214 38.209 38.487 -0.106 0.000 1.010 91 N HN 0.161 nan 8.380 nan 0.000 0.425 92 N N -0.084 118.482 118.700 -0.224 0.000 2.244 92 N HA -0.003 4.734 4.740 -0.006 0.000 0.183 92 N C 0.265 175.576 175.510 -0.332 0.000 1.016 92 N CA 0.778 53.671 53.050 -0.262 0.000 0.866 92 N CB 0.031 38.324 38.487 -0.324 0.000 0.980 92 N HN 0.343 nan 8.380 nan 0.000 0.430 93 L N -1.255 119.675 121.223 -0.487 0.000 3.209 93 L HA 0.526 4.863 4.340 -0.006 0.000 0.279 93 L C 1.015 177.773 176.870 -0.188 0.000 1.301 93 L CA -0.368 54.124 54.840 -0.580 0.000 1.004 93 L CB 0.845 42.015 42.059 -1.481 0.000 1.402 93 L HN 0.096 nan 8.230 nan 0.000 0.577 94 G N -0.138 108.646 108.800 -0.026 0.000 4.170 94 G HA2 -0.089 3.867 3.960 -0.006 0.000 0.143 94 G HA3 -0.089 3.867 3.960 -0.006 0.000 0.143 94 G C 1.000 176.088 174.900 0.314 0.000 1.261 94 G CA 0.747 45.888 45.100 0.068 0.000 1.043 94 G HN 0.141 nan 8.290 nan 0.000 0.382 95 T N -0.523 114.169 114.554 0.230 0.000 3.067 95 T HA 0.386 4.732 4.350 -0.006 0.000 0.261 95 T C 0.867 175.650 174.700 0.138 0.000 1.110 95 T CA 0.422 62.648 62.100 0.209 0.000 1.113 95 T CB 0.032 68.994 68.868 0.157 0.000 0.917 95 T HN 0.179 nan 8.240 nan 0.000 0.499 96 I N 2.136 122.767 120.570 0.101 0.000 2.437 96 I HA 0.495 4.661 4.170 -0.006 0.000 0.279 96 I C 0.212 176.375 176.117 0.077 0.000 1.028 96 I CA -1.257 60.085 61.300 0.070 0.000 1.142 96 I CB 1.208 39.225 38.000 0.028 0.000 1.266 96 I HN 0.179 nan 8.210 nan 0.000 0.461 97 A N 5.173 128.046 122.820 0.088 0.000 2.548 97 A HA 0.489 4.805 4.320 -0.006 0.000 0.247 97 A C 0.896 178.518 177.584 0.064 0.000 1.067 97 A CA -0.027 52.057 52.037 0.079 0.000 0.757 97 A CB 0.172 19.208 19.000 0.061 0.000 0.996 97 A HN 0.846 nan 8.150 nan 0.000 0.504 98 A N 2.329 125.196 122.820 0.079 0.000 2.555 98 A HA 0.409 4.725 4.320 -0.006 0.000 0.233 98 A C 1.696 179.321 177.584 0.069 0.000 1.060 98 A CA 0.451 52.531 52.037 0.072 0.000 0.759 98 A CB -0.345 18.717 19.000 0.104 0.000 0.995 98 A HN 2.133 nan 8.150 nan 0.000 0.506 99 A N 2.085 124.941 122.820 0.059 0.000 1.917 99 A HA 0.007 4.323 4.320 -0.006 0.000 0.219 99 A C 2.028 179.672 177.584 0.100 0.000 1.182 99 A CA 2.297 54.371 52.037 0.063 0.000 0.633 99 A CB -0.984 18.043 19.000 0.045 0.000 0.819 99 A HN 1.614 nan 8.150 nan 0.000 0.448 100 G N -2.264 106.622 108.800 0.143 0.000 3.042 100 G HA2 0.202 4.159 3.960 -0.006 0.000 0.212 100 G HA3 0.202 4.159 3.960 -0.006 0.000 0.212 100 G C 1.166 176.206 174.900 0.233 0.000 1.166 100 G CA 0.999 46.256 45.100 0.261 0.000 0.767 100 G HN 0.391 nan 8.290 nan 0.000 0.546 101 T N 1.176 115.812 114.554 0.136 0.000 2.597 101 T HA -0.197 4.150 4.350 -0.006 0.000 0.267 101 T C 2.350 177.087 174.700 0.063 0.000 1.053 101 T CA 1.804 63.959 62.100 0.092 0.000 1.165 101 T CB -0.056 68.830 68.868 0.031 0.000 0.863 101 T HN 0.333 nan 8.240 nan 0.000 0.427 102 K N 1.574 121.997 120.400 0.039 0.000 2.057 102 K HA 0.177 4.494 4.320 -0.006 0.000 0.206 102 K C 2.275 178.858 176.600 -0.029 0.000 1.050 102 K CA 1.347 57.632 56.287 -0.003 0.000 0.935 102 K CB -0.856 31.648 32.500 0.006 0.000 0.715 102 K HN 0.260 nan 8.250 nan 0.000 0.439 103 A N 0.037 122.877 122.820 0.033 0.000 1.940 103 A HA -0.143 4.173 4.320 -0.006 0.000 0.219 103 A C 2.158 179.575 177.584 -0.279 0.000 1.176 103 A CA 1.595 53.655 52.037 0.039 0.000 0.631 103 A CB -0.895 18.286 19.000 0.301 0.000 0.814 103 A HN 0.467 nan 8.150 nan 0.000 0.446 104 F N 0.257 119.788 119.950 -0.699 0.000 2.102 104 F HA -0.138 4.385 4.527 -0.006 0.000 0.298 104 F C 2.278 177.750 175.800 -0.547 0.000 1.105 104 F CA 1.915 59.225 58.000 -1.151 0.000 1.239 104 F CB -0.391 38.124 39.000 -0.808 0.000 0.991 104 F HN 0.153 nan 8.300 nan 0.000 0.474 105 M N -0.095 119.235 119.600 -0.449 0.000 2.159 105 M HA -0.211 4.265 4.480 -0.006 0.000 0.263 105 M C 2.036 178.127 176.300 -0.349 0.000 1.063 105 M CA 1.846 56.888 55.300 -0.430 0.000 1.110 105 M CB -0.566 31.903 32.600 -0.218 0.000 1.374 105 M HN 0.206 nan 8.290 nan 0.000 0.411 106 E N 0.423 120.470 120.200 -0.256 0.000 2.072 106 E HA -0.151 4.195 4.350 -0.006 0.000 0.191 106 E C 2.122 178.606 176.600 -0.194 0.000 0.985 106 E CA 1.264 57.561 56.400 -0.171 0.000 0.801 106 E CB -0.159 29.486 29.700 -0.090 0.000 0.750 106 E HN 0.505 nan 8.360 nan 0.000 0.452 107 A N 1.322 123.977 122.820 -0.276 0.000 1.877 107 A HA -0.182 4.134 4.320 -0.006 0.000 0.216 107 A C 2.211 179.635 177.584 -0.267 0.000 1.186 107 A CA 1.113 53.022 52.037 -0.214 0.000 0.620 107 A CB -0.750 18.115 19.000 -0.225 0.000 0.822 107 A HN 0.142 nan 8.150 nan 0.000 0.443 108 L N -0.648 120.286 121.223 -0.482 0.000 2.043 108 L HA -0.208 4.129 4.340 -0.006 0.000 0.212 108 L C 2.927 179.655 176.870 -0.236 0.000 1.075 108 L CA 1.692 56.281 54.840 -0.418 0.000 0.752 108 L CB -0.510 41.192 42.059 -0.596 0.000 0.891 108 L HN 0.512 nan 8.230 nan 0.000 0.432 109 S N -0.524 115.048 115.700 -0.213 0.000 2.399 109 S HA -0.156 4.310 4.470 -0.006 0.000 0.231 109 S C 1.930 176.477 174.600 -0.090 0.000 1.022 109 S CA 1.229 59.349 58.200 -0.132 0.000 0.983 109 S CB -0.053 63.077 63.200 -0.116 0.000 0.803 109 S HN 0.466 nan 8.310 nan 0.000 0.480 110 A N -0.531 122.237 122.820 -0.087 0.000 2.169 110 A HA 0.481 4.797 4.320 -0.006 0.000 0.212 110 A C 1.607 179.172 177.584 -0.033 0.000 1.153 110 A CA 1.025 53.034 52.037 -0.046 0.000 0.756 110 A CB -0.613 18.369 19.000 -0.030 0.000 0.813 110 A HN 1.257 nan 8.150 nan 0.000 0.471 111 G N -2.475 106.295 108.800 -0.050 0.000 2.198 111 G HA2 0.240 4.196 3.960 -0.006 0.000 0.156 111 G HA3 0.240 4.196 3.960 -0.006 0.000 0.156 111 G C 0.360 175.253 174.900 -0.011 0.000 1.012 111 G CA 0.016 45.101 45.100 -0.025 0.000 0.692 111 G HN 1.373 nan 8.290 nan 0.000 0.492 112 A N 0.040 122.840 122.820 -0.032 0.000 2.507 112 A HA 0.488 4.804 4.320 -0.006 0.000 0.235 112 A C 0.368 177.959 177.584 0.010 0.000 1.070 112 A CA 0.964 53.008 52.037 0.012 0.000 0.768 112 A CB 0.155 19.169 19.000 0.023 0.000 1.011 112 A HN 0.572 nan 8.150 nan 0.000 0.502 113 D N 0.829 121.274 120.400 0.074 0.000 2.389 113 D HA 0.272 4.908 4.640 -0.006 0.000 0.247 113 D C 1.165 177.476 176.300 0.018 0.000 1.128 113 D CA -0.075 53.974 54.000 0.081 0.000 0.884 113 D CB 0.880 41.771 40.800 0.152 0.000 1.194 113 D HN 0.139 nan 8.370 nan 0.000 0.441 114 V N 2.725 122.503 119.914 -0.228 0.000 2.546 114 V HA -0.266 3.851 4.120 -0.006 0.000 0.254 114 V C 2.210 178.265 176.094 -0.065 0.000 1.076 114 V CA 2.054 64.188 62.300 -0.276 0.000 1.087 114 V CB -0.858 30.389 31.823 -0.959 0.000 0.674 114 V HN 0.758 nan 8.190 nan 0.000 0.470 115 S N -0.842 114.835 115.700 -0.039 0.000 2.547 115 S HA -0.101 4.366 4.470 -0.006 0.000 0.235 115 S C 1.685 176.336 174.600 0.085 0.000 0.980 115 S CA 0.861 59.098 58.200 0.061 0.000 0.941 115 S CB -0.339 62.941 63.200 0.134 0.000 0.763 115 S HN 0.459 nan 8.310 nan 0.000 0.532 116 M N 0.883 120.591 119.600 0.181 0.000 2.619 116 M HA 0.238 4.715 4.480 -0.006 0.000 0.251 116 M C 1.832 178.245 176.300 0.189 0.000 1.106 116 M CA 0.320 55.772 55.300 0.253 0.000 1.086 116 M CB -1.111 31.756 32.600 0.446 0.000 1.465 116 M HN 0.444 nan 8.290 nan 0.000 0.506 117 I N 0.555 121.086 120.570 -0.065 0.000 2.185 117 I HA -0.276 3.890 4.170 -0.006 0.000 0.246 117 I C 2.088 178.031 176.117 -0.289 0.000 1.088 117 I CA 1.731 62.636 61.300 -0.659 0.000 1.347 117 I CB -0.240 37.416 38.000 -0.573 0.000 1.041 117 I HN 0.318 nan 8.210 nan 0.000 0.415 118 G N -0.748 107.977 108.800 -0.124 0.000 2.471 118 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.219 118 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.219 118 G C 1.460 176.320 174.900 -0.066 0.000 1.125 118 G CA 0.256 45.307 45.100 -0.081 0.000 0.775 118 G HN 0.496 nan 8.290 nan 0.000 0.548 119 Q N -0.899 118.866 119.800 -0.058 0.000 2.369 119 Q HA 0.081 4.417 4.340 -0.006 0.000 0.206 119 Q C 1.235 177.053 176.000 -0.303 0.000 0.963 119 Q CA 0.460 56.166 55.803 -0.162 0.000 0.894 119 Q CB -0.033 28.595 28.738 -0.183 0.000 0.965 119 Q HN 0.600 nan 8.270 nan 0.000 0.475 120 F N -0.965 118.922 119.950 -0.104 0.000 2.727 120 F HA 0.247 4.770 4.527 -0.006 0.000 0.302 120 F C 1.407 177.162 175.800 -0.076 0.000 1.097 120 F CA 0.450 58.406 58.000 -0.073 0.000 1.330 120 F CB 0.782 39.744 39.000 -0.064 0.000 1.084 120 F HN 0.076 nan 8.300 nan 0.000 0.578 121 G N 0.636 109.451 108.800 0.026 0.000 2.148 121 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.254 121 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.254 121 G C 0.540 175.466 174.900 0.044 0.000 0.981 121 G CA 0.489 45.596 45.100 0.013 0.000 0.670 121 G HN 0.609 nan 8.290 nan 0.000 0.528 122 V N -2.632 117.302 119.914 0.034 0.000 2.988 122 V HA 0.705 4.822 4.120 -0.006 0.000 0.356 122 V C 1.828 177.992 176.094 0.118 0.000 1.380 122 V CA 0.963 63.349 62.300 0.144 0.000 1.184 122 V CB 0.073 32.001 31.823 0.175 0.000 1.204 122 V HN 0.807 nan 8.190 nan 0.000 0.530 123 G N 0.714 109.519 108.800 0.009 0.000 2.462 123 G HA2 -0.282 3.675 3.960 -0.006 0.000 0.220 123 G HA3 -0.282 3.675 3.960 -0.006 0.000 0.220 123 G C 1.121 176.022 174.900 0.003 0.000 1.121 123 G CA 1.216 46.303 45.100 -0.023 0.000 0.758 123 G HN 0.641 nan 8.290 nan 0.000 0.559 124 F N 1.046 120.890 119.950 -0.176 0.000 2.120 124 F HA -0.189 4.334 4.527 -0.006 0.000 0.300 124 F C 2.197 177.811 175.800 -0.311 0.000 1.095 124 F CA 1.365 59.170 58.000 -0.325 0.000 1.249 124 F CB -0.223 38.435 39.000 -0.570 0.000 0.995 124 F HN 0.228 nan 8.300 nan 0.000 0.480 125 Y N 0.498 120.814 120.300 0.027 0.000 2.616 125 Y HA -0.078 4.468 4.550 -0.006 0.000 0.296 125 Y C 2.749 178.650 175.900 0.002 0.000 1.154 125 Y CA 0.800 58.916 58.100 0.027 0.000 1.325 125 Y CB -1.157 37.445 38.460 0.237 0.000 1.007 125 Y HN 0.236 nan 8.280 nan 0.000 0.542 126 S N 0.489 116.213 115.700 0.040 0.000 2.507 126 S HA -0.172 4.294 4.470 -0.006 0.000 0.235 126 S C 1.825 176.411 174.600 -0.023 0.000 0.988 126 S CA 1.073 59.306 58.200 0.054 0.000 0.944 126 S CB -1.000 62.230 63.200 0.049 0.000 0.762 126 S HN 0.554 nan 8.310 nan 0.000 0.526 127 L N -1.820 119.261 121.223 -0.236 0.000 2.187 127 L HA 0.214 4.551 4.340 -0.006 0.000 0.213 127 L C 1.811 178.427 176.870 -0.424 0.000 1.100 127 L CA 1.399 55.998 54.840 -0.403 0.000 0.765 127 L CB -1.547 40.126 42.059 -0.645 0.000 0.904 127 L HN 0.137 nan 8.230 nan 0.000 0.437 128 F N -0.030 119.854 119.950 -0.109 0.000 2.699 128 F HA 0.075 4.599 4.527 -0.005 0.000 0.298 128 F C 2.011 177.779 175.800 -0.053 0.000 1.154 128 F CA 0.532 58.497 58.000 -0.059 0.000 1.457 128 F CB -0.673 38.327 39.000 -0.001 0.000 1.106 128 F HN 0.078 nan 8.300 nan 0.000 0.585 129 L N -0.493 120.766 121.223 0.060 0.000 2.083 129 L HA -0.157 4.180 4.340 -0.006 0.000 0.209 129 L C 2.148 178.993 176.870 -0.041 0.000 1.083 129 L CA 1.290 56.159 54.840 0.049 0.000 0.752 129 L CB -0.484 41.625 42.059 0.084 0.000 0.899 129 L HN 0.202 nan 8.230 nan 0.000 0.433 130 V N -5.175 114.598 119.914 -0.236 0.000 3.604 130 V HA 0.517 4.634 4.120 -0.006 0.000 0.277 130 V C 0.603 176.583 176.094 -0.190 0.000 1.399 130 V CA 0.045 62.175 62.300 -0.283 0.000 1.034 130 V CB 0.063 31.459 31.823 -0.712 0.000 0.824 130 V HN 0.115 nan 8.190 nan 0.000 0.439 131 A N -0.018 122.703 122.820 -0.165 0.000 2.374 131 A HA 0.745 5.061 4.320 -0.006 0.000 0.317 131 A C -0.103 177.559 177.584 0.129 0.000 1.094 131 A CA -0.203 51.803 52.037 -0.052 0.000 0.765 131 A CB 1.487 20.398 19.000 -0.148 0.000 1.268 131 A HN 0.144 nan 8.150 nan 0.000 0.438 132 D N 0.056 120.563 120.400 0.178 0.000 2.369 132 D HA 0.138 4.775 4.640 -0.006 0.000 0.211 132 D C 0.362 176.836 176.300 0.291 0.000 1.077 132 D CA 0.679 54.822 54.000 0.239 0.000 0.842 132 D CB 0.407 41.287 40.800 0.133 0.000 0.947 132 D HN 0.563 nan 8.370 nan 0.000 0.509 133 R N 0.122 120.788 120.500 0.277 0.000 2.604 133 R HA 0.443 4.779 4.340 -0.006 0.000 0.261 133 R C -2.347 174.129 176.300 0.295 0.000 1.080 133 R CA -0.567 55.676 56.100 0.238 0.000 0.917 133 R CB 1.955 32.243 30.300 -0.020 0.000 1.252 133 R HN -0.124 nan 8.270 nan 0.000 0.456 134 V N 3.314 123.400 119.914 0.288 0.000 2.808 134 V HA 0.460 4.576 4.120 -0.006 0.000 0.308 134 V C -1.567 174.762 176.094 0.391 0.000 1.099 134 V CA -0.455 62.036 62.300 0.319 0.000 0.920 134 V CB 2.423 34.308 31.823 0.102 0.000 1.014 134 V HN 0.875 nan 8.190 nan 0.000 0.425 135 Q N 4.108 124.171 119.800 0.438 0.000 2.333 135 Q HA 0.616 4.953 4.340 -0.006 0.000 0.265 135 Q C -1.264 174.960 176.000 0.375 0.000 0.989 135 Q CA -0.629 55.415 55.803 0.403 0.000 0.842 135 Q CB 2.477 31.445 28.738 0.383 0.000 1.262 135 Q HN 0.646 nan 8.270 nan 0.000 0.451 136 V N 5.158 125.357 119.914 0.475 0.000 2.333 136 V HA 0.356 4.472 4.120 -0.006 0.000 0.274 136 V C -0.230 176.019 176.094 0.258 0.000 1.028 136 V CA -0.350 62.145 62.300 0.325 0.000 0.851 136 V CB 0.705 32.678 31.823 0.250 0.000 1.000 136 V HN 0.651 nan 8.190 nan 0.000 0.456 137 I N 4.401 125.075 120.570 0.174 0.000 2.339 137 I HA 0.518 4.684 4.170 -0.006 0.000 0.290 137 I C 0.201 176.376 176.117 0.096 0.000 0.994 137 I CA 0.286 61.674 61.300 0.146 0.000 1.191 137 I CB 1.671 39.743 38.000 0.120 0.000 1.343 137 I HN 0.588 nan 8.210 nan 0.000 0.458 138 S N 5.226 120.988 115.700 0.103 0.000 2.540 138 S HA 0.637 5.103 4.470 -0.006 0.000 0.275 138 S C -1.039 173.604 174.600 0.073 0.000 1.123 138 S CA -0.702 57.532 58.200 0.057 0.000 0.907 138 S CB 1.391 64.602 63.200 0.017 0.000 1.081 138 S HN 0.509 nan 8.310 nan 0.000 0.476 139 K N 2.276 122.697 120.400 0.035 0.000 2.604 139 K HA 0.512 4.829 4.320 -0.006 0.000 0.247 139 K C -0.662 175.946 176.600 0.013 0.000 0.956 139 K CA -0.298 56.011 56.287 0.037 0.000 0.896 139 K CB 1.430 33.943 32.500 0.023 0.000 1.131 139 K HN 0.477 nan 8.250 nan 0.000 0.440 140 S N 3.093 118.807 115.700 0.023 0.000 2.610 140 S HA 0.242 4.708 4.470 -0.006 0.000 0.273 140 S C 0.667 175.273 174.600 0.011 0.000 1.274 140 S CA -0.481 57.720 58.200 0.002 0.000 1.023 140 S CB 0.681 63.881 63.200 -0.001 0.000 0.962 140 S HN 0.651 nan 8.310 nan 0.000 0.523 141 N N 2.424 121.124 118.700 -0.000 0.000 2.348 141 N HA -0.077 4.659 4.740 -0.006 0.000 0.185 141 N C 0.432 175.950 175.510 0.013 0.000 1.019 141 N CA 1.021 54.074 53.050 0.005 0.000 0.880 141 N CB -0.209 38.277 38.487 -0.001 0.000 0.965 141 N HN 0.625 nan 8.380 nan 0.000 0.437 142 D N -0.306 120.103 120.400 0.014 0.000 2.339 142 D HA 0.059 4.695 4.640 -0.006 0.000 0.217 142 D C -0.115 176.208 176.300 0.039 0.000 1.050 142 D CA 0.443 54.455 54.000 0.019 0.000 0.856 142 D CB 0.521 41.325 40.800 0.007 0.000 0.922 142 D HN 0.169 nan 8.370 nan 0.000 0.518 143 D N -0.444 119.992 120.400 0.060 0.000 2.692 143 D HA 0.157 4.794 4.640 -0.006 0.000 0.303 143 D C -0.693 175.677 176.300 0.117 0.000 1.278 143 D CA -0.488 53.579 54.000 0.111 0.000 0.852 143 D CB 1.296 42.185 40.800 0.148 0.000 1.375 143 D HN -0.257 nan 8.370 nan 0.000 0.453 144 E N -0.044 120.249 120.200 0.155 0.000 2.351 144 E HA 0.221 4.568 4.350 -0.006 0.000 0.255 144 E C -0.240 176.369 176.600 0.015 0.000 1.188 144 E CA -0.480 55.935 56.400 0.025 0.000 0.940 144 E CB 0.693 30.339 29.700 -0.091 0.000 1.094 144 E HN 0.223 nan 8.360 nan 0.000 0.474 145 Q N 0.910 120.657 119.800 -0.087 0.000 2.313 145 Q HA 0.126 4.462 4.340 -0.006 0.000 0.266 145 Q C -1.622 174.266 176.000 -0.186 0.000 0.989 145 Q CA 0.285 56.059 55.803 -0.048 0.000 0.890 145 Q CB 0.363 29.079 28.738 -0.036 0.000 1.200 145 Q HN 0.379 nan 8.270 nan 0.000 0.396 146 Y N 2.516 122.854 120.300 0.063 0.000 2.570 146 Y HA 0.518 5.065 4.550 -0.006 0.000 0.345 146 Y C -0.538 175.437 175.900 0.124 0.000 1.014 146 Y CA -0.947 57.209 58.100 0.093 0.000 1.063 146 Y CB 1.698 40.217 38.460 0.098 0.000 1.272 146 Y HN 0.481 nan 8.280 nan 0.000 0.477 147 I N 1.536 122.311 120.570 0.341 0.000 2.389 147 I HA 0.196 4.363 4.170 -0.006 0.000 0.288 147 I C -1.296 175.047 176.117 0.376 0.000 0.999 147 I CA -0.480 61.001 61.300 0.302 0.000 1.129 147 I CB 1.179 39.309 38.000 0.217 0.000 1.288 147 I HN 0.542 nan 8.210 nan 0.000 0.444 148 W N 7.489 128.895 121.300 0.176 0.000 2.478 148 W HA 0.550 5.207 4.660 -0.006 0.000 0.318 148 W C -0.536 176.109 176.519 0.210 0.000 1.062 148 W CA -0.291 57.162 57.345 0.180 0.000 1.210 148 W CB 1.134 30.632 29.460 0.062 0.000 1.325 148 W HN 0.466 nan 8.180 nan 0.000 0.496 149 E N 4.447 124.512 120.200 -0.224 0.000 2.292 149 E HA 0.505 4.851 4.350 -0.006 0.000 0.272 149 E C -1.665 174.693 176.600 -0.403 0.000 0.881 149 E CA -0.652 55.650 56.400 -0.163 0.000 0.754 149 E CB 2.022 31.721 29.700 -0.002 0.000 1.201 149 E HN 0.274 nan 8.360 nan 0.000 0.425 150 S N 2.661 118.248 115.700 -0.187 0.000 2.540 150 S HA 0.344 4.810 4.470 -0.006 0.000 0.275 150 S C -1.054 173.687 174.600 0.235 0.000 1.123 150 S CA -0.769 57.451 58.200 0.032 0.000 0.907 150 S CB 0.836 64.141 63.200 0.175 0.000 1.081 150 S HN 0.622 nan 8.310 nan 0.000 0.476 151 N N 2.639 121.449 118.700 0.183 0.000 2.401 151 N HA 0.403 5.139 4.740 -0.006 0.000 0.264 151 N C 0.652 176.174 175.510 0.020 0.000 1.238 151 N CA 0.180 53.321 53.050 0.151 0.000 0.889 151 N CB 0.296 38.816 38.487 0.055 0.000 1.196 151 N HN 1.284 nan 8.380 nan 0.000 0.511 152 A N -2.030 120.718 122.820 -0.119 0.000 3.396 152 A HA -0.114 4.203 4.320 -0.006 0.000 0.267 152 A C 0.990 178.414 177.584 -0.266 0.000 1.139 152 A CA 1.119 52.825 52.037 -0.553 0.000 1.115 152 A CB -2.175 16.341 19.000 -0.808 0.000 1.133 152 A HN 0.787 nan 8.150 nan 0.000 0.920 153 G N -2.014 106.755 108.800 -0.051 0.000 2.588 153 G HA2 0.528 4.485 3.960 -0.006 0.000 0.281 153 G HA3 0.528 4.485 3.960 -0.006 0.000 0.281 153 G C 1.159 176.147 174.900 0.146 0.000 1.236 153 G CA 0.064 45.173 45.100 0.015 0.000 0.969 153 G HN 1.390 nan 8.290 nan 0.000 0.504 154 G N -1.058 107.837 108.800 0.158 0.000 2.679 154 G HA2 0.269 4.225 3.960 -0.006 0.000 0.212 154 G HA3 0.269 4.225 3.960 -0.006 0.000 0.212 154 G C 0.829 175.987 174.900 0.430 0.000 1.137 154 G CA 1.257 46.523 45.100 0.277 0.000 0.787 154 G HN 1.059 nan 8.290 nan 0.000 0.534 155 S N -0.572 115.325 115.700 0.329 0.000 2.599 155 S HA 0.819 5.286 4.470 -0.006 0.000 0.294 155 S C -0.788 173.879 174.600 0.112 0.000 1.094 155 S CA -1.081 57.183 58.200 0.106 0.000 0.931 155 S CB 2.161 65.336 63.200 -0.042 0.000 1.093 155 S HN 0.551 nan 8.310 nan 0.000 0.488 156 F N -0.967 118.855 119.950 -0.214 0.000 2.629 156 F HA 0.886 5.409 4.527 -0.006 0.000 0.316 156 F C -0.447 175.225 175.800 -0.213 0.000 1.081 156 F CA -0.741 57.048 58.000 -0.353 0.000 0.954 156 F CB 1.290 39.799 39.000 -0.819 0.000 1.337 156 F HN 0.784 nan 8.300 nan 0.000 0.474 157 T N -0.489 114.035 114.554 -0.049 0.000 2.912 157 T HA 0.822 5.169 4.350 -0.006 0.000 0.288 157 T C -1.307 173.513 174.700 0.200 0.000 1.030 157 T CA -0.809 61.308 62.100 0.027 0.000 1.020 157 T CB 1.686 70.547 68.868 -0.011 0.000 1.056 157 T HN 0.731 nan 8.240 nan 0.000 0.480 158 V N 1.864 121.967 119.914 0.316 0.000 2.588 158 V HA 0.694 4.811 4.120 -0.006 0.000 0.304 158 V C -0.370 175.916 176.094 0.320 0.000 1.042 158 V CA -0.670 61.849 62.300 0.365 0.000 0.877 158 V CB 2.073 34.137 31.823 0.402 0.000 0.996 158 V HN 1.205 nan 8.190 nan 0.000 0.425 159 T N 4.980 119.740 114.554 0.344 0.000 2.928 159 T HA 0.442 4.788 4.350 -0.006 0.000 0.296 159 T C -0.630 174.240 174.700 0.284 0.000 1.000 159 T CA -0.473 61.790 62.100 0.272 0.000 0.989 159 T CB 1.639 70.600 68.868 0.155 0.000 1.005 159 T HN 0.494 nan 8.240 nan 0.000 0.442 160 L N 3.288 124.607 121.223 0.160 0.000 2.578 160 L HA 0.177 4.513 4.340 -0.006 0.000 0.279 160 L C 0.206 176.986 176.870 -0.150 0.000 1.227 160 L CA 0.337 55.000 54.840 -0.295 0.000 0.900 160 L CB 0.165 42.094 42.059 -0.217 0.000 1.144 160 L HN 0.576 nan 8.230 nan 0.000 0.496 161 D N 4.712 124.989 120.400 -0.206 0.000 2.339 161 D HA 0.137 4.773 4.640 -0.006 0.000 0.241 161 D C -0.183 176.083 176.300 -0.057 0.000 1.183 161 D CA 0.128 54.089 54.000 -0.065 0.000 0.859 161 D CB 0.584 41.366 40.800 -0.030 0.000 1.067 161 D HN 0.691 nan 8.370 nan 0.000 0.484 162 E N 2.470 122.657 120.200 -0.021 0.000 2.812 162 E HA 0.081 4.427 4.350 -0.006 0.000 0.211 162 E C 0.911 177.515 176.600 0.006 0.000 0.986 162 E CA 0.019 56.411 56.400 -0.014 0.000 1.119 162 E CB 1.043 30.734 29.700 -0.014 0.000 1.046 162 E HN 0.405 nan 8.360 nan 0.000 0.474 163 V N -3.507 116.418 119.914 0.018 0.000 3.426 163 V HA 0.298 4.415 4.120 -0.006 0.000 0.271 163 V C 0.313 176.429 176.094 0.037 0.000 1.530 163 V CA -0.382 61.936 62.300 0.030 0.000 1.021 163 V CB 0.316 32.164 31.823 0.042 0.000 0.824 163 V HN -0.005 nan 8.190 nan 0.000 0.432 164 N N 2.354 121.076 118.700 0.038 0.000 2.477 164 N HA 0.325 5.061 4.740 -0.006 0.000 0.284 164 N C -0.425 175.103 175.510 0.031 0.000 1.182 164 N CA -0.313 52.762 53.050 0.042 0.000 0.949 164 N CB 1.358 39.878 38.487 0.056 0.000 1.204 164 N HN 0.708 nan 8.380 nan 0.000 0.526 165 E N 0.634 120.854 120.200 0.033 0.000 2.481 165 E HA -0.009 4.337 4.350 -0.006 0.000 0.263 165 E C -0.456 176.161 176.600 0.029 0.000 0.992 165 E CA -0.195 56.222 56.400 0.028 0.000 0.938 165 E CB 0.519 30.237 29.700 0.031 0.000 0.933 165 E HN 0.133 nan 8.360 nan 0.000 0.453 166 R N 2.912 123.426 120.500 0.023 0.000 2.484 166 R HA 0.145 4.481 4.340 -0.006 0.000 0.293 166 R C 0.288 176.608 176.300 0.034 0.000 1.023 166 R CA -0.093 56.020 56.100 0.022 0.000 1.037 166 R CB -0.460 29.850 30.300 0.017 0.000 0.951 166 R HN 0.636 nan 8.270 nan 0.000 0.418 167 I N -1.070 119.521 120.570 0.035 0.000 2.392 167 I HA 0.365 4.531 4.170 -0.006 0.000 0.295 167 I C 1.175 177.311 176.117 0.032 0.000 0.985 167 I CA -0.605 60.721 61.300 0.044 0.000 1.221 167 I CB 1.812 39.837 38.000 0.042 0.000 1.366 167 I HN 0.501 nan 8.210 nan 0.000 0.467 168 G N 5.805 114.629 108.800 0.040 0.000 2.446 168 G HA2 -0.118 3.838 3.960 -0.006 0.000 0.217 168 G HA3 -0.118 3.838 3.960 -0.006 0.000 0.217 168 G C 0.774 175.679 174.900 0.008 0.000 1.168 168 G CA 0.403 45.520 45.100 0.027 0.000 0.771 168 G HN 0.786 nan 8.290 nan 0.000 0.551 169 R N -1.962 118.532 120.500 -0.009 0.000 2.644 169 R HA 0.503 4.840 4.340 -0.006 0.000 0.257 169 R C -0.323 175.932 176.300 -0.075 0.000 1.082 169 R CA 0.277 56.356 56.100 -0.035 0.000 0.927 169 R CB 0.769 31.043 30.300 -0.044 0.000 1.258 169 R HN 0.835 nan 8.270 nan 0.000 0.459 170 G N 0.838 109.593 108.800 -0.075 0.000 2.280 170 G HA2 -0.003 3.954 3.960 -0.006 0.000 0.277 170 G HA3 -0.003 3.954 3.960 -0.006 0.000 0.277 170 G C -1.490 173.368 174.900 -0.071 0.000 1.288 170 G CA -0.362 44.671 45.100 -0.112 0.000 1.075 170 G HN 0.604 nan 8.290 nan 0.000 0.480 171 T N 0.304 114.812 114.554 -0.078 0.000 2.952 171 T HA 0.641 4.987 4.350 -0.006 0.000 0.305 171 T C -0.465 174.226 174.700 -0.015 0.000 1.064 171 T CA -0.336 61.740 62.100 -0.041 0.000 1.008 171 T CB 1.553 70.382 68.868 -0.065 0.000 1.078 171 T HN 0.653 nan 8.240 nan 0.000 0.459 172 I N 3.091 123.676 120.570 0.025 0.000 2.362 172 I HA 0.362 4.529 4.170 -0.006 0.000 0.289 172 I C -0.996 175.160 176.117 0.064 0.000 0.994 172 I CA -0.952 60.373 61.300 0.042 0.000 1.158 172 I CB 1.521 39.554 38.000 0.055 0.000 1.315 172 I HN 0.289 nan 8.210 nan 0.000 0.451 173 L N 6.990 128.246 121.223 0.055 0.000 2.260 173 L HA 0.360 4.697 4.340 -0.006 0.000 0.289 173 L C 0.332 177.226 176.870 0.040 0.000 1.057 173 L CA 0.082 54.965 54.840 0.072 0.000 0.811 173 L CB 0.688 42.774 42.059 0.045 0.000 1.184 173 L HN 0.471 nan 8.230 nan 0.000 0.429 174 R N 4.954 125.490 120.500 0.060 0.000 2.233 174 R HA 0.455 4.792 4.340 -0.006 0.000 0.334 174 R C -1.240 175.021 176.300 -0.065 0.000 1.037 174 R CA -0.497 55.581 56.100 -0.036 0.000 0.920 174 R CB 0.327 30.616 30.300 -0.018 0.000 1.137 174 R HN 0.581 nan 8.270 nan 0.000 0.492 175 L N 5.650 126.795 121.223 -0.131 0.000 2.281 175 L HA 0.329 4.665 4.340 -0.006 0.000 0.285 175 L C -0.549 176.210 176.870 -0.184 0.000 1.074 175 L CA -0.507 54.273 54.840 -0.101 0.000 0.817 175 L CB 0.686 42.663 42.059 -0.137 0.000 1.168 175 L HN 0.543 nan 8.230 nan 0.000 0.434 176 F N 4.177 124.115 119.950 -0.021 0.000 2.377 176 F HA 0.291 4.816 4.527 -0.005 0.000 0.360 176 F C 0.573 176.366 175.800 -0.012 0.000 1.147 176 F CA -0.397 57.605 58.000 0.004 0.000 1.170 176 F CB 0.189 39.207 39.000 0.029 0.000 1.339 176 F HN 0.277 nan 8.300 nan 0.000 0.552 177 L N 3.842 125.107 121.223 0.070 0.000 2.483 177 L HA 0.077 4.414 4.340 -0.006 0.000 0.276 177 L C 0.709 177.624 176.870 0.075 0.000 1.213 177 L CA -0.194 54.667 54.840 0.035 0.000 0.843 177 L CB 0.303 42.380 42.059 0.030 0.000 1.107 177 L HN 0.498 nan 8.230 nan 0.000 0.487 178 K N 1.579 122.013 120.400 0.056 0.000 2.319 178 K HA -0.000 4.316 4.320 -0.006 0.000 0.265 178 K C 0.394 177.030 176.600 0.060 0.000 1.000 178 K CA -0.660 55.666 56.287 0.065 0.000 0.943 178 K CB 0.629 33.164 32.500 0.058 0.000 0.950 178 K HN 0.470 nan 8.250 nan 0.000 0.485 179 D N 1.648 122.081 120.400 0.055 0.000 2.221 179 D HA -0.153 4.483 4.640 -0.006 0.000 0.204 179 D C 0.973 177.296 176.300 0.038 0.000 0.982 179 D CA 1.355 55.382 54.000 0.045 0.000 0.857 179 D CB -0.018 40.805 40.800 0.039 0.000 0.934 179 D HN 0.582 nan 8.370 nan 0.000 0.475 180 D N -0.617 119.809 120.400 0.042 0.000 2.340 180 D HA -0.052 4.584 4.640 -0.006 0.000 0.217 180 D C 0.722 177.050 176.300 0.047 0.000 1.081 180 D CA 0.166 54.188 54.000 0.036 0.000 0.842 180 D CB 0.010 40.831 40.800 0.036 0.000 0.934 180 D HN 0.021 nan 8.370 nan 0.000 0.511 181 Q N 0.332 120.174 119.800 0.069 0.000 2.165 181 Q HA 0.281 4.617 4.340 -0.006 0.000 0.245 181 Q C 1.530 177.598 176.000 0.114 0.000 0.841 181 Q CA -0.140 55.742 55.803 0.130 0.000 1.078 181 Q CB 0.939 29.784 28.738 0.178 0.000 1.169 181 Q HN 0.362 nan 8.270 nan 0.000 0.475 182 L N 0.807 122.050 121.223 0.034 0.000 2.622 182 L HA -0.099 4.237 4.340 -0.006 0.000 0.233 182 L C 2.153 179.002 176.870 -0.037 0.000 1.156 182 L CA 0.815 55.668 54.840 0.021 0.000 0.866 182 L CB -0.200 41.867 42.059 0.013 0.000 0.980 182 L HN 0.352 nan 8.230 nan 0.000 0.448 183 E N -0.099 120.007 120.200 -0.158 0.000 2.268 183 E HA -0.237 4.110 4.350 -0.006 0.000 0.195 183 E C 1.223 177.636 176.600 -0.310 0.000 0.995 183 E CA 1.105 57.337 56.400 -0.280 0.000 0.836 183 E CB -0.289 29.155 29.700 -0.426 0.000 0.763 183 E HN 0.487 nan 8.360 nan 0.000 0.491 184 Y N 0.856 121.195 120.300 0.065 0.000 2.553 184 Y HA 0.163 4.709 4.550 -0.006 0.000 0.303 184 Y C 1.635 177.577 175.900 0.072 0.000 1.194 184 Y CA 0.295 58.457 58.100 0.105 0.000 1.305 184 Y CB 0.015 38.586 38.460 0.185 0.000 1.045 184 Y HN 0.044 nan 8.280 nan 0.000 0.514 185 L N -0.583 120.704 121.223 0.106 0.000 2.529 185 L HA 0.081 4.417 4.340 -0.006 0.000 0.223 185 L C 0.328 177.223 176.870 0.041 0.000 1.113 185 L CA 0.347 55.228 54.840 0.068 0.000 0.861 185 L CB 0.006 42.087 42.059 0.037 0.000 1.012 185 L HN 0.080 nan 8.230 nan 0.000 0.461 186 E N 0.623 120.836 120.200 0.021 0.000 2.259 186 E HA -0.005 4.341 4.350 -0.006 0.000 0.281 186 E C 0.573 177.184 176.600 0.017 0.000 1.027 186 E CA -0.163 56.239 56.400 0.003 0.000 0.838 186 E CB 1.512 31.196 29.700 -0.027 0.000 1.066 186 E HN 0.094 nan 8.360 nan 0.000 0.401 187 E N 3.484 123.692 120.200 0.013 0.000 2.085 187 E HA -0.318 4.028 4.350 -0.006 0.000 0.194 187 E C 2.095 178.703 176.600 0.013 0.000 0.994 187 E CA 2.013 58.423 56.400 0.016 0.000 0.801 187 E CB 0.105 29.810 29.700 0.008 0.000 0.743 187 E HN 0.471 nan 8.360 nan 0.000 0.453 188 K N 1.171 121.573 120.400 0.003 0.000 2.025 188 K HA -0.125 4.191 4.320 -0.006 0.000 0.207 188 K C 2.034 178.636 176.600 0.004 0.000 1.049 188 K CA 1.541 57.828 56.287 -0.001 0.000 0.933 188 K CB -0.741 31.754 32.500 -0.009 0.000 0.714 188 K HN 0.030 nan 8.250 nan 0.000 0.438 189 R N 0.828 121.326 120.500 -0.003 0.000 2.080 189 R HA 0.011 4.347 4.340 -0.006 0.000 0.236 189 R C 2.184 178.523 176.300 0.065 0.000 1.137 189 R CA 2.015 58.116 56.100 0.001 0.000 0.943 189 R CB -0.919 29.338 30.300 -0.072 0.000 0.846 189 R HN 0.563 nan 8.270 nan 0.000 0.431 190 I N 0.642 121.264 120.570 0.087 0.000 2.118 190 I HA -0.362 3.804 4.170 -0.006 0.000 0.241 190 I C 2.347 178.501 176.117 0.062 0.000 1.070 190 I CA 1.851 63.219 61.300 0.114 0.000 1.327 190 I CB -0.369 37.692 38.000 0.102 0.000 1.034 190 I HN 0.224 nan 8.210 nan 0.000 0.405 191 K N 0.674 121.095 120.400 0.036 0.000 2.044 191 K HA -0.274 4.042 4.320 -0.006 0.000 0.210 191 K C 2.042 178.648 176.600 0.009 0.000 1.049 191 K CA 2.260 58.556 56.287 0.015 0.000 0.927 191 K CB -0.304 32.199 32.500 0.006 0.000 0.713 191 K HN 0.539 nan 8.250 nan 0.000 0.443 192 E N 0.744 120.953 120.200 0.014 0.000 2.051 192 E HA -0.172 4.174 4.350 -0.006 0.000 0.192 192 E C 1.902 178.508 176.600 0.010 0.000 0.991 192 E CA 1.499 57.903 56.400 0.005 0.000 0.799 192 E CB -0.359 29.346 29.700 0.008 0.000 0.748 192 E HN -0.013 nan 8.360 nan 0.000 0.449 193 V N 1.415 121.357 119.914 0.047 0.000 2.295 193 V HA -0.253 3.864 4.120 -0.006 0.000 0.246 193 V C 2.525 178.634 176.094 0.026 0.000 1.049 193 V CA 1.889 64.225 62.300 0.060 0.000 1.024 193 V CB -0.479 31.411 31.823 0.111 0.000 0.648 193 V HN 0.320 nan 8.190 nan 0.000 0.447 194 I N -0.332 120.244 120.570 0.010 0.000 2.208 194 I HA -0.286 3.881 4.170 -0.006 0.000 0.245 194 I C 2.491 178.598 176.117 -0.016 0.000 1.097 194 I CA 1.710 63.009 61.300 -0.001 0.000 1.363 194 I CB -0.409 37.588 38.000 -0.004 0.000 1.051 194 I HN 0.264 nan 8.210 nan 0.000 0.413 195 K N 0.455 120.833 120.400 -0.037 0.000 2.283 195 K HA -0.107 4.209 4.320 -0.006 0.000 0.202 195 K C 2.104 178.627 176.600 -0.129 0.000 1.048 195 K CA 0.863 57.108 56.287 -0.070 0.000 0.948 195 K CB -0.114 32.349 32.500 -0.061 0.000 0.742 195 K HN 0.324 nan 8.250 nan 0.000 0.458 196 R N -0.029 120.361 120.500 -0.183 0.000 2.152 196 R HA -0.085 4.251 4.340 -0.006 0.000 0.232 196 R C 0.855 176.731 176.300 -0.708 0.000 1.117 196 R CA 0.986 56.829 56.100 -0.428 0.000 0.981 196 R CB -0.058 29.941 30.300 -0.502 0.000 0.870 196 R HN 0.402 nan 8.270 nan 0.000 0.451 197 H N -1.870 117.188 119.070 -0.019 0.000 3.007 197 H HA 0.141 4.694 4.556 -0.005 0.000 0.251 197 H C 0.824 176.141 175.328 -0.018 0.000 1.188 197 H CA 0.250 56.294 56.048 -0.007 0.000 1.017 197 H CB 0.829 30.592 29.762 0.001 0.000 1.805 197 H HN 0.134 nan 8.280 nan 0.000 0.659 198 S N -0.157 115.552 115.700 0.015 0.000 2.575 198 S HA -0.044 4.423 4.470 -0.006 0.000 0.215 198 S C 1.579 176.128 174.600 -0.085 0.000 0.966 198 S CA 0.181 58.377 58.200 -0.008 0.000 0.911 198 S CB 0.605 63.792 63.200 -0.021 0.000 0.780 198 S HN 0.367 nan 8.310 nan 0.000 0.514 199 E N 0.811 120.897 120.200 -0.190 0.000 2.085 199 E HA -0.149 4.197 4.350 -0.006 0.000 0.194 199 E C -0.068 176.172 176.600 -0.600 0.000 0.994 199 E CA 1.176 57.290 56.400 -0.477 0.000 0.801 199 E CB -0.089 29.167 29.700 -0.740 0.000 0.743 199 E HN 0.693 nan 8.360 nan 0.000 0.453 200 F N 0.441 120.395 119.950 0.006 0.000 2.850 200 F HA 0.249 4.774 4.527 -0.003 0.000 0.306 200 F C -0.408 175.385 175.800 -0.011 0.000 1.162 200 F CA -0.467 57.529 58.000 -0.007 0.000 1.327 200 F CB 0.918 39.916 39.000 -0.004 0.000 0.953 200 F HN -0.226 nan 8.300 nan 0.000 0.507 201 V N 1.089 121.055 119.914 0.087 0.000 2.461 201 V HA 0.315 4.431 4.120 -0.006 0.000 0.275 201 V C 1.176 177.267 176.094 -0.005 0.000 1.047 201 V CA 0.013 62.356 62.300 0.071 0.000 0.955 201 V CB 1.087 32.961 31.823 0.084 0.000 0.988 201 V HN 0.429 nan 8.190 nan 0.000 0.471 202 A N 4.395 127.136 122.820 -0.132 0.000 2.119 202 A HA 0.109 4.425 4.320 -0.006 0.000 0.216 202 A C 0.537 177.842 177.584 -0.464 0.000 1.152 202 A CA 0.783 52.607 52.037 -0.355 0.000 0.708 202 A CB -0.165 18.500 19.000 -0.559 0.000 0.805 202 A HN 0.712 nan 8.150 nan 0.000 0.460 203 Y N -0.511 119.811 120.300 0.037 0.000 2.457 203 Y HA 0.493 5.039 4.550 -0.007 0.000 0.333 203 Y C -2.278 173.654 175.900 0.053 0.000 1.119 203 Y CA -3.191 54.936 58.100 0.045 0.000 1.143 203 Y CB 0.268 38.751 38.460 0.037 0.000 1.230 203 Y HN -0.042 nan 8.280 nan 0.000 0.469 204 P HA 0.109 nan 4.420 nan 0.000 0.265 204 P C -0.755 176.645 177.300 0.166 0.000 1.193 204 P CA 0.351 63.542 63.100 0.151 0.000 0.765 204 P CB 0.436 32.224 31.700 0.146 0.000 0.823 205 I N 3.383 124.017 120.570 0.106 0.000 2.328 205 I HA 0.194 4.360 4.170 -0.006 0.000 0.287 205 I C 0.449 176.605 176.117 0.064 0.000 1.012 205 I CA -0.377 60.980 61.300 0.094 0.000 1.195 205 I CB 0.698 38.736 38.000 0.063 0.000 1.350 205 I HN 0.200 nan 8.210 nan 0.000 0.464 206 Q N 5.652 125.494 119.800 0.071 0.000 2.257 206 Q HA 0.549 4.885 4.340 -0.006 0.000 0.255 206 Q C -1.019 174.994 176.000 0.021 0.000 0.920 206 Q CA -0.834 54.983 55.803 0.024 0.000 0.927 206 Q CB 2.745 31.469 28.738 -0.024 0.000 1.229 206 Q HN 0.432 nan 8.270 nan 0.000 0.433 207 L N 2.977 124.204 121.223 0.007 0.000 2.296 207 L HA 0.418 4.754 4.340 -0.006 0.000 0.286 207 L C -1.264 175.605 176.870 -0.003 0.000 1.023 207 L CA -0.603 54.243 54.840 0.010 0.000 0.812 207 L CB 1.729 43.795 42.059 0.012 0.000 1.223 207 L HN 0.418 nan 8.230 nan 0.000 0.421 208 V N 6.316 126.230 119.914 -0.001 0.000 2.348 208 V HA 0.433 4.550 4.120 -0.006 0.000 0.270 208 V C -0.264 175.828 176.094 -0.003 0.000 1.037 208 V CA -0.500 61.794 62.300 -0.010 0.000 0.872 208 V CB 1.354 33.169 31.823 -0.013 0.000 1.002 208 V HN 0.543 nan 8.190 nan 0.000 0.464 209 V N 3.867 123.778 119.914 -0.006 0.000 2.513 209 V HA 0.446 4.562 4.120 -0.006 0.000 0.299 209 V C 0.298 176.389 176.094 -0.005 0.000 1.035 209 V CA -0.507 61.791 62.300 -0.003 0.000 0.889 209 V CB 2.101 33.922 31.823 -0.003 0.000 0.988 209 V HN 0.829 nan 8.190 nan 0.000 0.440 210 T N 4.261 118.813 114.554 -0.003 0.000 2.781 210 T HA 0.568 4.914 4.350 -0.006 0.000 0.305 210 T C 0.206 174.904 174.700 -0.003 0.000 1.001 210 T CA -0.416 61.682 62.100 -0.003 0.000 0.950 210 T CB 0.622 69.489 68.868 -0.002 0.000 0.955 210 T HN 0.879 nan 8.240 nan 0.000 0.471 211 K N 2.520 122.918 120.400 -0.004 0.000 2.235 211 K HA 0.481 4.798 4.320 -0.006 0.000 0.266 211 K C -0.160 176.438 176.600 -0.004 0.000 0.980 211 K CA -0.929 55.355 56.287 -0.004 0.000 0.849 211 K CB 0.764 33.261 32.500 -0.005 0.000 1.098 211 K HN 0.789 nan 8.250 nan 0.000 0.445 212 E N 1.663 121.861 120.200 -0.003 0.000 2.324 212 E HA 0.232 4.578 4.350 -0.006 0.000 0.271 212 E C -0.617 175.981 176.600 -0.003 0.000 1.028 212 E CA -0.352 56.047 56.400 -0.002 0.000 0.890 212 E CB 0.856 30.555 29.700 -0.002 0.000 1.004 212 E HN 0.397 nan 8.360 nan 0.000 0.431 213 V N 5.911 125.823 119.914 -0.003 0.000 2.508 213 V HA 0.160 4.276 4.120 -0.006 0.000 0.281 213 V C 0.281 176.373 176.094 -0.003 0.000 1.041 213 V CA 0.546 62.844 62.300 -0.003 0.000 1.016 213 V CB 0.241 32.062 31.823 -0.003 0.000 0.984 213 V HN 0.936 nan 8.190 nan 0.000 0.478 214 E N 0.000 120.198 120.200 -0.003 0.000 2.725 214 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 214 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 214 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440