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 1ri7_1_A DATA FIRST_RESID 25 DATA SEQUENCE LDEIDKKIIK ILQNDGKAPL REISKITGLA ESTIHERIRK LRESGVIKKF DATA SEQUENCE TAIIDPEALG YSMLAFILVK VKAGKYSEVA SNLAKYPEIV EVYETTGDYD DATA SEQUENCE MVVKIRTKNS EELNNFLDLI GSIPGVEGTH TMIVLKTHKE TTELPI 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.872 176.870 0.003 0.000 1.165 25 L CA 0.000 54.841 54.840 0.002 0.000 0.813 25 L CB 0.000 42.060 42.059 0.002 0.000 0.961 26 D N 1.058 121.461 120.400 0.005 0.000 2.351 26 D HA -0.052 4.588 4.640 -0.000 0.000 0.232 26 D C 0.795 177.098 176.300 0.005 0.000 1.275 26 D CA 0.652 54.656 54.000 0.006 0.000 0.882 26 D CB 0.713 41.518 40.800 0.009 0.000 1.221 26 D HN 0.851 nan 8.370 nan 0.000 0.485 27 E N -0.168 120.035 120.200 0.005 0.000 2.299 27 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 27 E C 1.508 178.111 176.600 0.006 0.000 0.998 27 E CA 0.749 57.152 56.400 0.005 0.000 0.851 27 E CB -0.054 29.648 29.700 0.004 0.000 0.795 27 E HN 0.410 nan 8.360 nan 0.000 0.492 28 I N 1.195 121.770 120.570 0.008 0.000 2.480 28 I HA -0.112 4.057 4.170 -0.000 0.000 0.251 28 I C 1.542 177.665 176.117 0.011 0.000 1.124 28 I CA 0.851 62.157 61.300 0.011 0.000 1.444 28 I CB -0.298 37.710 38.000 0.013 0.000 1.098 28 I HN 0.041 nan 8.210 nan 0.000 0.428 29 D N 1.135 121.541 120.400 0.010 0.000 2.182 29 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 29 D C 2.054 178.357 176.300 0.005 0.000 0.986 29 D CA 1.112 55.117 54.000 0.010 0.000 0.847 29 D CB -0.115 40.690 40.800 0.008 0.000 0.942 29 D HN 0.390 nan 8.370 nan 0.000 0.467 30 K N 0.704 121.106 120.400 0.003 0.000 2.155 30 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 30 K C 2.086 178.687 176.600 0.002 0.000 1.052 30 K CA 0.669 56.956 56.287 -0.000 0.000 0.948 30 K CB 0.114 32.614 32.500 -0.001 0.000 0.728 30 K HN 0.098 nan 8.250 nan 0.000 0.448 31 K N 0.723 121.126 120.400 0.005 0.000 2.097 31 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 31 K C 2.057 178.663 176.600 0.010 0.000 1.049 31 K CA 1.140 57.432 56.287 0.008 0.000 0.933 31 K CB -0.103 32.403 32.500 0.010 0.000 0.717 31 K HN 0.110 nan 8.250 nan 0.000 0.442 32 I N 1.660 122.237 120.570 0.013 0.000 2.162 32 I HA -0.223 3.946 4.170 -0.000 0.000 0.238 32 I C 2.446 178.571 176.117 0.013 0.000 1.076 32 I CA 1.071 62.382 61.300 0.019 0.000 1.353 32 I CB -0.436 37.578 38.000 0.025 0.000 1.063 32 I HN 0.126 nan 8.210 nan 0.000 0.408 33 I N -0.548 120.023 120.570 0.001 0.000 2.530 33 I HA -0.261 3.909 4.170 -0.000 0.000 0.257 33 I C 2.348 178.454 176.117 -0.018 0.000 1.179 33 I CA 1.580 62.869 61.300 -0.019 0.000 1.440 33 I CB -0.674 37.308 38.000 -0.030 0.000 1.087 33 I HN 0.221 nan 8.210 nan 0.000 0.440 34 K N 1.071 121.467 120.400 -0.007 0.000 2.439 34 K HA -0.016 4.304 4.320 -0.000 0.000 0.197 34 K C 1.695 178.295 176.600 -0.001 0.000 1.041 34 K CA 0.695 56.979 56.287 -0.006 0.000 0.970 34 K CB 0.222 32.721 32.500 -0.002 0.000 0.773 34 K HN 0.389 nan 8.250 nan 0.000 0.479 35 I N 0.285 120.858 120.570 0.006 0.000 3.616 35 I HA -0.064 4.106 4.170 -0.000 0.000 0.296 35 I C 1.665 177.794 176.117 0.021 0.000 1.226 35 I CA 0.510 61.819 61.300 0.015 0.000 1.394 35 I CB -0.518 37.495 38.000 0.022 0.000 1.171 35 I HN 0.101 nan 8.210 nan 0.000 0.442 36 L N 0.369 121.603 121.223 0.019 0.000 2.610 36 L HA -0.046 4.294 4.340 -0.000 0.000 0.232 36 L C 2.209 179.063 176.870 -0.027 0.000 1.149 36 L CA 0.690 55.546 54.840 0.026 0.000 0.872 36 L CB -0.215 41.858 42.059 0.024 0.000 0.992 36 L HN 0.349 nan 8.230 nan 0.000 0.447 37 Q N -0.895 118.887 119.800 -0.030 0.000 2.324 37 Q HA -0.037 4.303 4.340 -0.000 0.000 0.207 37 Q C 1.800 177.791 176.000 -0.015 0.000 0.928 37 Q CA 0.308 56.087 55.803 -0.041 0.000 0.890 37 Q CB 0.154 28.869 28.738 -0.039 0.000 1.001 37 Q HN 0.362 nan 8.270 nan 0.000 0.517 38 N N 0.977 119.676 118.700 -0.002 0.000 2.331 38 N HA -0.105 4.635 4.740 -0.000 0.000 0.180 38 N C -0.507 175.012 175.510 0.015 0.000 1.019 38 N CA 1.061 54.115 53.050 0.006 0.000 0.881 38 N CB 0.451 38.942 38.487 0.008 0.000 0.972 38 N HN 0.121 nan 8.380 nan 0.000 0.435 39 D N -1.772 118.643 120.400 0.024 0.000 2.548 39 D HA 0.157 4.797 4.640 -0.000 0.000 0.214 39 D C -0.040 176.305 176.300 0.075 0.000 1.345 39 D CA -0.299 53.726 54.000 0.042 0.000 0.945 39 D CB 0.810 41.632 40.800 0.037 0.000 1.499 39 D HN 0.107 nan 8.370 nan 0.000 0.579 40 G N 2.647 111.513 108.800 0.110 0.000 3.088 40 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.212 40 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.212 40 G C 1.207 176.263 174.900 0.261 0.000 1.173 40 G CA 0.235 45.484 45.100 0.247 0.000 0.779 40 G HN 0.276 nan 8.290 nan 0.000 0.540 41 K N 0.665 121.139 120.400 0.123 0.000 2.313 41 K HA 0.448 4.768 4.320 -0.000 0.000 0.197 41 K C 1.459 178.079 176.600 0.034 0.000 1.061 41 K CA 0.305 56.625 56.287 0.055 0.000 0.980 41 K CB -0.007 32.516 32.500 0.037 0.000 0.888 41 K HN 0.127 nan 8.250 nan 0.000 0.502 42 A N 3.637 126.485 122.820 0.047 0.000 2.610 42 A HA -0.038 4.281 4.320 -0.000 0.000 0.250 42 A C -2.090 175.507 177.584 0.022 0.000 0.978 42 A CA -0.124 51.933 52.037 0.034 0.000 0.827 42 A CB -0.847 18.178 19.000 0.041 0.000 0.867 42 A HN 0.260 nan 8.150 nan 0.000 0.495 43 P HA 0.270 nan 4.420 nan 0.000 0.282 43 P C 0.867 178.178 177.300 0.018 0.000 1.249 43 P CA -0.603 62.503 63.100 0.009 0.000 0.806 43 P CB 0.985 32.690 31.700 0.008 0.000 0.984 44 L N 2.004 123.241 121.223 0.023 0.000 2.089 44 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 44 L C 2.232 179.121 176.870 0.031 0.000 1.079 44 L CA 1.665 56.527 54.840 0.037 0.000 0.758 44 L CB -0.684 41.414 42.059 0.065 0.000 0.891 44 L HN 0.475 nan 8.230 nan 0.000 0.433 45 R N -0.240 120.276 120.500 0.026 0.000 2.526 45 R HA -0.067 4.273 4.340 -0.000 0.000 0.223 45 R C 0.930 177.241 176.300 0.017 0.000 1.250 45 R CA 0.653 56.764 56.100 0.020 0.000 1.227 45 R CB -0.101 30.209 30.300 0.016 0.000 1.109 45 R HN 0.292 nan 8.270 nan 0.000 0.499 46 E N 0.322 120.534 120.200 0.019 0.000 2.652 46 E HA 0.144 4.494 4.350 -0.000 0.000 0.197 46 E C 1.227 177.839 176.600 0.019 0.000 0.936 46 E CA 0.023 56.433 56.400 0.017 0.000 1.638 46 E CB -0.109 29.601 29.700 0.017 0.000 1.884 46 E HN 0.248 nan 8.360 nan 0.000 1.005 47 I N 0.289 120.873 120.570 0.023 0.000 2.188 47 I HA -0.133 4.037 4.170 -0.000 0.000 0.237 47 I C 2.222 178.352 176.117 0.022 0.000 1.073 47 I CA 1.244 62.559 61.300 0.024 0.000 1.359 47 I CB -0.502 37.516 38.000 0.029 0.000 1.083 47 I HN 0.100 nan 8.210 nan 0.000 0.412 48 S N 0.843 116.558 115.700 0.025 0.000 2.413 48 S HA -0.272 4.198 4.470 -0.000 0.000 0.237 48 S C 1.978 176.589 174.600 0.018 0.000 1.044 48 S CA 1.795 60.008 58.200 0.023 0.000 1.024 48 S CB -0.234 62.980 63.200 0.024 0.000 0.829 48 S HN 0.315 nan 8.310 nan 0.000 0.475 49 K N 0.058 120.467 120.400 0.016 0.000 2.025 49 K HA 0.046 4.366 4.320 -0.000 0.000 0.207 49 K C 2.141 178.749 176.600 0.012 0.000 1.049 49 K CA 1.567 57.862 56.287 0.013 0.000 0.933 49 K CB -0.254 32.253 32.500 0.012 0.000 0.714 49 K HN 0.458 nan 8.250 nan 0.000 0.438 50 I N 0.555 121.133 120.570 0.013 0.000 2.703 50 I HA -0.171 3.999 4.170 -0.000 0.000 0.259 50 I C 2.221 178.346 176.117 0.012 0.000 1.151 50 I CA 0.760 62.067 61.300 0.012 0.000 1.470 50 I CB 0.185 38.192 38.000 0.012 0.000 1.112 50 I HN 0.151 nan 8.210 nan 0.000 0.437 51 T N -0.943 113.620 114.554 0.015 0.000 3.127 51 T HA 0.252 4.602 4.350 -0.000 0.000 0.207 51 T C 1.007 175.715 174.700 0.013 0.000 0.912 51 T CA 1.262 63.370 62.100 0.015 0.000 2.256 51 T CB 0.045 68.924 68.868 0.018 0.000 1.591 51 T HN 0.486 nan 8.240 nan 0.000 0.397 52 G N 1.337 110.146 108.800 0.015 0.000 3.394 52 G HA2 0.343 4.303 3.960 -0.000 0.000 0.153 52 G HA3 0.343 4.303 3.960 -0.000 0.000 0.153 52 G C -0.043 174.866 174.900 0.015 0.000 1.355 52 G CA 0.048 45.156 45.100 0.013 0.000 1.281 52 G HN 0.813 nan 8.290 nan 0.000 0.738 53 L N 1.538 122.771 121.223 0.016 0.000 2.517 53 L HA 0.563 4.903 4.340 -0.000 0.000 0.294 53 L C 0.783 177.664 176.870 0.019 0.000 1.264 53 L CA -0.135 54.715 54.840 0.017 0.000 0.839 53 L CB -1.251 40.819 42.059 0.018 0.000 1.098 53 L HN 0.948 nan 8.230 nan 0.000 0.525 54 A N 2.318 125.149 122.820 0.018 0.000 2.583 54 A HA 0.020 4.340 4.320 -0.000 0.000 0.231 54 A C 1.146 178.747 177.584 0.028 0.000 1.065 54 A CA 0.371 52.419 52.037 0.018 0.000 0.760 54 A CB -0.433 18.575 19.000 0.013 0.000 1.001 54 A HN 0.944 nan 8.150 nan 0.000 0.509 55 E N 1.511 121.729 120.200 0.030 0.000 2.441 55 E HA 0.059 4.408 4.350 -0.000 0.000 0.210 55 E C 0.658 177.291 176.600 0.054 0.000 1.306 55 E CA 0.661 57.088 56.400 0.045 0.000 1.307 55 E CB -0.058 29.666 29.700 0.041 0.000 1.297 55 E HN 0.459 nan 8.360 nan 0.000 0.440 56 S N -0.251 115.474 115.700 0.041 0.000 2.807 56 S HA 0.005 4.475 4.470 -0.000 0.000 0.247 56 S C 1.717 176.344 174.600 0.046 0.000 1.078 56 S CA 0.516 58.730 58.200 0.023 0.000 0.867 56 S CB 0.155 63.354 63.200 -0.001 0.000 0.797 56 S HN 0.346 nan 8.310 nan 0.000 0.515 57 T N 2.557 117.138 114.554 0.046 0.000 3.014 57 T HA 0.252 4.602 4.350 -0.000 0.000 0.263 57 T C 1.661 176.405 174.700 0.072 0.000 1.078 57 T CA 0.699 62.829 62.100 0.051 0.000 1.135 57 T CB -0.195 68.693 68.868 0.033 0.000 0.895 57 T HN 0.315 nan 8.240 nan 0.000 0.480 58 I N 1.071 121.685 120.570 0.074 0.000 2.127 58 I HA -0.242 3.928 4.170 -0.000 0.000 0.241 58 I C 2.606 178.781 176.117 0.097 0.000 1.075 58 I CA 1.425 62.768 61.300 0.070 0.000 1.334 58 I CB -0.488 37.548 38.000 0.061 0.000 1.040 58 I HN 0.320 nan 8.210 nan 0.000 0.405 59 H N 1.431 120.510 119.070 0.015 0.000 2.518 59 H HA -0.146 4.410 4.556 -0.000 0.000 0.292 59 H C 1.659 176.996 175.328 0.014 0.000 1.068 59 H CA 1.325 57.380 56.048 0.011 0.000 1.275 59 H CB 0.233 29.996 29.762 0.002 0.000 1.375 59 H HN 0.394 nan 8.280 nan 0.000 0.563 60 E N -0.119 120.199 120.200 0.196 0.000 2.307 60 E HA 0.014 4.364 4.350 -0.000 0.000 0.195 60 E C 2.385 179.033 176.600 0.080 0.000 0.975 60 E CA 0.016 56.499 56.400 0.138 0.000 0.878 60 E CB 0.239 29.992 29.700 0.090 0.000 0.845 60 E HN 0.408 nan 8.360 nan 0.000 0.488 61 R N 0.824 121.362 120.500 0.065 0.000 2.052 61 R HA 0.144 4.484 4.340 -0.000 0.000 0.226 61 R C 2.512 178.838 176.300 0.042 0.000 1.145 61 R CA 0.527 56.654 56.100 0.045 0.000 0.952 61 R CB -0.830 29.494 30.300 0.040 0.000 0.847 61 R HN 0.179 nan 8.270 nan 0.000 0.431 62 I N 0.858 121.451 120.570 0.038 0.000 2.502 62 I HA -0.259 3.911 4.170 -0.000 0.000 0.258 62 I C 2.676 178.819 176.117 0.045 0.000 1.172 62 I CA 1.209 62.538 61.300 0.047 0.000 1.430 62 I CB -0.214 37.797 38.000 0.017 0.000 1.086 62 I HN 0.164 nan 8.210 nan 0.000 0.440 63 R N 1.625 122.138 120.500 0.020 0.000 2.128 63 R HA -0.079 4.261 4.340 -0.000 0.000 0.211 63 R C 2.348 178.676 176.300 0.046 0.000 1.067 63 R CA 0.661 56.777 56.100 0.027 0.000 1.010 63 R CB 0.104 30.428 30.300 0.040 0.000 0.922 63 R HN 0.317 nan 8.270 nan 0.000 0.457 64 K N 0.350 120.777 120.400 0.045 0.000 2.026 64 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 64 K C 1.963 178.583 176.600 0.033 0.000 1.048 64 K CA 1.500 57.810 56.287 0.038 0.000 0.929 64 K CB -0.540 31.980 32.500 0.034 0.000 0.713 64 K HN 0.118 nan 8.250 nan 0.000 0.439 65 L N 1.011 122.254 121.223 0.034 0.000 1.970 65 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 65 L C 3.056 179.945 176.870 0.032 0.000 1.071 65 L CA 1.744 56.599 54.840 0.026 0.000 0.751 65 L CB -0.544 41.528 42.059 0.022 0.000 0.889 65 L HN 0.264 nan 8.230 nan 0.000 0.432 66 R N 0.051 120.588 120.500 0.060 0.000 2.200 66 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 66 R C 2.014 178.349 176.300 0.059 0.000 1.127 66 R CA 1.388 57.540 56.100 0.086 0.000 0.989 66 R CB 0.025 30.425 30.300 0.167 0.000 0.869 66 R HN 0.491 nan 8.270 nan 0.000 0.459 67 E N -0.396 119.831 120.200 0.045 0.000 2.057 67 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 67 E C 1.954 178.569 176.600 0.025 0.000 0.969 67 E CA 1.013 57.433 56.400 0.035 0.000 0.812 67 E CB 0.066 29.786 29.700 0.033 0.000 0.777 67 E HN 0.381 nan 8.360 nan 0.000 0.455 68 S N 0.046 115.759 115.700 0.022 0.000 2.534 68 S HA -0.112 4.358 4.470 -0.000 0.000 0.217 68 S C 1.785 176.392 174.600 0.011 0.000 1.097 68 S CA 1.223 59.432 58.200 0.015 0.000 1.288 68 S CB -0.670 62.538 63.200 0.012 0.000 1.109 68 S HN 0.322 nan 8.310 nan 0.000 0.398 69 G N -0.147 108.657 108.800 0.007 0.000 2.371 69 G HA2 0.385 4.345 3.960 -0.000 0.000 0.177 69 G HA3 0.385 4.345 3.960 -0.000 0.000 0.177 69 G C 0.288 175.185 174.900 -0.006 0.000 1.427 69 G CA 0.252 45.353 45.100 0.002 0.000 0.739 69 G HN 0.506 nan 8.290 nan 0.000 1.033 70 V N 1.835 121.744 119.914 -0.008 0.000 3.976 70 V HA 0.132 4.252 4.120 -0.000 0.000 0.288 70 V C 1.507 177.579 176.094 -0.036 0.000 1.047 70 V CA 0.034 62.320 62.300 -0.022 0.000 1.072 70 V CB 0.125 31.938 31.823 -0.018 0.000 1.191 70 V HN 0.406 nan 8.190 nan 0.000 0.464 71 I N 0.206 120.731 120.570 -0.075 0.000 3.642 71 I HA -0.301 3.869 4.170 -0.000 0.000 0.126 71 I C 1.538 177.598 176.117 -0.095 0.000 1.001 71 I CA 0.475 61.690 61.300 -0.142 0.000 2.743 71 I CB -0.874 37.041 38.000 -0.143 0.000 1.244 71 I HN 0.722 nan 8.210 nan 0.000 0.343 72 K N 3.450 123.796 120.400 -0.090 0.000 2.097 72 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 72 K C 0.570 177.151 176.600 -0.032 0.000 1.049 72 K CA 1.485 57.744 56.287 -0.047 0.000 0.933 72 K CB 0.078 32.553 32.500 -0.042 0.000 0.717 72 K HN 0.549 nan 8.250 nan 0.000 0.442 73 K N -1.679 118.671 120.400 -0.082 0.000 2.680 73 K HA 0.332 4.652 4.320 -0.000 0.000 0.295 73 K C -1.434 175.082 176.600 -0.141 0.000 1.052 73 K CA -0.785 55.495 56.287 -0.011 0.000 0.863 73 K CB 1.101 33.608 32.500 0.012 0.000 1.549 73 K HN -0.213 nan 8.250 nan 0.000 0.391 74 F N 0.091 120.034 119.950 -0.012 0.000 2.546 74 F HA 0.690 5.217 4.527 0.000 0.000 0.320 74 F C 0.175 175.968 175.800 -0.011 0.000 1.076 74 F CA -0.267 57.726 58.000 -0.013 0.000 0.928 74 F CB 2.621 41.611 39.000 -0.017 0.000 1.189 74 F HN 0.395 nan 8.300 nan 0.000 0.465 75 T N 0.967 115.611 114.554 0.151 0.000 2.749 75 T HA 0.716 5.066 4.350 -0.000 0.000 0.310 75 T C -1.910 172.829 174.700 0.065 0.000 1.496 75 T CA -0.582 61.569 62.100 0.085 0.000 1.006 75 T CB 1.217 70.107 68.868 0.036 0.000 1.457 75 T HN 0.775 nan 8.240 nan 0.000 0.497 76 A N 3.064 125.909 122.820 0.043 0.000 2.258 76 A HA 0.672 4.992 4.320 -0.000 0.000 0.316 76 A C -0.160 177.434 177.584 0.017 0.000 1.279 76 A CA -0.593 51.463 52.037 0.032 0.000 0.876 76 A CB 0.150 19.166 19.000 0.028 0.000 1.170 76 A HN 0.668 nan 8.150 nan 0.000 0.520 77 I N 4.785 125.362 120.570 0.013 0.000 2.389 77 I HA 0.056 4.226 4.170 -0.000 0.000 0.295 77 I C 0.081 176.200 176.117 0.004 0.000 1.117 77 I CA -0.196 61.106 61.300 0.003 0.000 1.317 77 I CB -0.532 37.470 38.000 0.003 0.000 1.431 77 I HN 0.374 nan 8.210 nan 0.000 0.521 78 I N 5.226 125.796 120.570 -0.000 0.000 2.529 78 I HA 0.043 4.213 4.170 -0.000 0.000 0.284 78 I C 0.927 177.047 176.117 0.005 0.000 1.082 78 I CA -0.163 61.140 61.300 0.004 0.000 1.406 78 I CB 0.452 38.455 38.000 0.004 0.000 1.405 78 I HN 0.495 nan 8.210 nan 0.000 0.548 79 D N 8.491 128.899 120.400 0.013 0.000 2.371 79 D HA 0.079 4.718 4.640 -0.000 0.000 0.256 79 D C -1.691 174.629 176.300 0.032 0.000 1.193 79 D CA -1.281 52.729 54.000 0.016 0.000 0.881 79 D CB 1.825 42.635 40.800 0.016 0.000 1.143 79 D HN 0.227 nan 8.370 nan 0.000 0.473 80 P HA -0.119 nan 4.420 nan 0.000 0.216 80 P C -0.006 177.359 177.300 0.108 0.000 1.150 80 P CA 1.065 64.211 63.100 0.077 0.000 0.843 80 P CB 0.207 31.937 31.700 0.050 0.000 0.787 81 E N -1.127 119.107 120.200 0.056 0.000 2.368 81 E HA 0.342 4.692 4.350 -0.000 0.000 0.283 81 E C 0.612 177.229 176.600 0.028 0.000 1.476 81 E CA -0.103 56.318 56.400 0.036 0.000 1.786 81 E CB 0.003 29.712 29.700 0.015 0.000 1.518 81 E HN 0.204 nan 8.360 nan 0.000 0.456 82 A N 0.262 123.109 122.820 0.044 0.000 2.010 82 A HA 0.174 4.494 4.320 -0.000 0.000 0.193 82 A C 1.418 179.028 177.584 0.044 0.000 1.659 82 A CA -0.176 51.882 52.037 0.034 0.000 1.175 82 A CB 0.310 19.331 19.000 0.034 0.000 1.301 82 A HN 0.283 nan 8.150 nan 0.000 0.448 83 L N -0.482 120.795 121.223 0.088 0.000 2.640 83 L HA 0.342 4.682 4.340 -0.000 0.000 0.230 83 L C 1.473 178.345 176.870 0.003 0.000 1.123 83 L CA 0.692 55.605 54.840 0.121 0.000 0.900 83 L CB 0.418 42.647 42.059 0.283 0.000 1.146 83 L HN 0.595 nan 8.230 nan 0.000 0.484 84 G N -0.496 108.281 108.800 -0.039 0.000 2.132 84 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.234 84 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.234 84 G C -0.149 174.564 174.900 -0.312 0.000 0.989 84 G CA -0.401 44.595 45.100 -0.173 0.000 0.676 84 G HN 0.327 nan 8.290 nan 0.000 0.522 85 Y N 1.909 122.199 120.300 -0.017 0.000 2.821 85 Y HA 0.406 4.955 4.550 -0.001 0.000 0.331 85 Y C 1.805 177.684 175.900 -0.034 0.000 1.251 85 Y CA 0.105 58.188 58.100 -0.027 0.000 1.494 85 Y CB 0.693 39.131 38.460 -0.037 0.000 1.493 85 Y HN 0.323 nan 8.280 nan 0.000 0.496 86 S N 0.355 116.064 115.700 0.014 0.000 2.603 86 S HA 0.065 4.535 4.470 -0.000 0.000 0.220 86 S C 0.377 174.981 174.600 0.005 0.000 0.967 86 S CA -0.231 57.972 58.200 0.005 0.000 0.920 86 S CB -0.071 63.116 63.200 -0.021 0.000 0.773 86 S HN 0.525 nan 8.310 nan 0.000 0.529 87 M N 1.781 121.394 119.600 0.021 0.000 2.383 87 M HA 0.756 5.236 4.480 -0.000 0.000 0.325 87 M C -1.524 174.764 176.300 -0.021 0.000 1.092 87 M CA -1.243 54.056 55.300 -0.001 0.000 0.961 87 M CB 1.852 34.452 32.600 0.000 0.000 1.672 87 M HN 0.201 nan 8.290 nan 0.000 0.438 88 L N 4.641 125.824 121.223 -0.067 0.000 2.464 88 L HA 1.012 5.352 4.340 -0.000 0.000 0.266 88 L C -1.938 174.824 176.870 -0.181 0.000 0.965 88 L CA 0.027 54.783 54.840 -0.141 0.000 0.833 88 L CB 1.822 43.797 42.059 -0.139 0.000 1.296 88 L HN 0.939 nan 8.230 nan 0.000 0.405 89 A N 3.446 126.099 122.820 -0.278 0.000 2.612 89 A HA 0.816 5.136 4.320 -0.000 0.000 0.293 89 A C -1.891 175.464 177.584 -0.383 0.000 1.075 89 A CA -0.453 51.434 52.037 -0.250 0.000 0.680 89 A CB 0.937 19.864 19.000 -0.121 0.000 1.279 89 A HN 0.480 nan 8.150 nan 0.000 0.411 90 F N 0.236 120.145 119.950 -0.069 0.000 2.450 90 F HA 0.698 5.225 4.527 0.000 0.000 0.332 90 F C 0.168 175.909 175.800 -0.099 0.000 1.093 90 F CA -0.424 57.538 58.000 -0.063 0.000 1.003 90 F CB 1.893 40.865 39.000 -0.047 0.000 1.151 90 F HN 0.312 nan 8.300 nan 0.000 0.474 91 I N 4.314 124.940 120.570 0.093 0.000 2.410 91 I HA 0.296 4.466 4.170 -0.000 0.000 0.286 91 I C -0.957 175.155 176.117 -0.008 0.000 1.009 91 I CA -0.520 60.779 61.300 -0.002 0.000 1.111 91 I CB 1.444 39.437 38.000 -0.012 0.000 1.262 91 I HN 0.334 nan 8.210 nan 0.000 0.443 92 L N 6.896 128.039 121.223 -0.133 0.000 2.290 92 L HA 0.504 4.844 4.340 -0.000 0.000 0.284 92 L C -0.449 176.363 176.870 -0.096 0.000 1.078 92 L CA -0.733 53.954 54.840 -0.255 0.000 0.815 92 L CB 1.309 42.848 42.059 -0.868 0.000 1.162 92 L HN 0.286 nan 8.230 nan 0.000 0.435 93 V N 3.673 123.661 119.914 0.124 0.000 2.448 93 V HA 0.310 4.429 4.120 -0.000 0.000 0.295 93 V C -0.011 176.260 176.094 0.294 0.000 1.025 93 V CA -0.901 61.519 62.300 0.199 0.000 0.859 93 V CB 1.884 33.772 31.823 0.108 0.000 0.988 93 V HN 0.640 nan 8.190 nan 0.000 0.431 94 K N 3.385 123.946 120.400 0.269 0.000 2.248 94 K HA 0.655 4.975 4.320 -0.000 0.000 0.281 94 K C -1.049 175.564 176.600 0.022 0.000 1.054 94 K CA -0.345 56.024 56.287 0.137 0.000 0.903 94 K CB 1.718 34.254 32.500 0.060 0.000 1.077 94 K HN 0.480 nan 8.250 nan 0.000 0.474 95 V N 3.960 123.841 119.914 -0.056 0.000 2.495 95 V HA 0.240 4.360 4.120 -0.000 0.000 0.298 95 V C -0.135 175.841 176.094 -0.198 0.000 1.031 95 V CA -1.117 61.034 62.300 -0.248 0.000 0.871 95 V CB 1.683 33.091 31.823 -0.692 0.000 0.988 95 V HN 0.677 nan 8.190 nan 0.000 0.432 96 K N 2.642 122.956 120.400 -0.144 0.000 2.382 96 K HA 0.482 4.802 4.320 -0.000 0.000 0.275 96 K C 0.472 177.075 176.600 0.005 0.000 1.009 96 K CA -0.078 56.182 56.287 -0.044 0.000 0.970 96 K CB 0.722 33.205 32.500 -0.028 0.000 0.934 96 K HN 0.881 nan 8.250 nan 0.000 0.479 97 A N 1.795 124.683 122.820 0.112 0.000 2.566 97 A HA 0.286 4.605 4.320 -0.000 0.000 0.245 97 A C 1.255 178.937 177.584 0.163 0.000 1.056 97 A CA 0.940 53.103 52.037 0.209 0.000 0.757 97 A CB -0.787 18.290 19.000 0.129 0.000 0.979 97 A HN 0.966 nan 8.150 nan 0.000 0.508 98 G N 1.990 110.941 108.800 0.252 0.000 2.176 98 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.232 98 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.232 98 G C 0.572 175.554 174.900 0.136 0.000 0.986 98 G CA 0.443 45.644 45.100 0.167 0.000 0.643 98 G HN 0.667 nan 8.290 nan 0.000 0.522 99 K N -0.117 120.336 120.400 0.089 0.000 2.438 99 K HA 0.398 4.718 4.320 -0.000 0.000 0.205 99 K C 1.338 177.908 176.600 -0.050 0.000 1.033 99 K CA -0.415 55.867 56.287 -0.009 0.000 1.089 99 K CB -0.070 32.385 32.500 -0.075 0.000 0.857 99 K HN 0.438 nan 8.250 nan 0.000 0.522 100 Y N 1.693 122.013 120.300 0.032 0.000 2.089 100 Y HA -0.284 4.265 4.550 -0.001 0.000 0.282 100 Y C 2.664 178.584 175.900 0.033 0.000 1.139 100 Y CA 2.064 60.186 58.100 0.037 0.000 1.123 100 Y CB -0.788 37.694 38.460 0.037 0.000 0.980 100 Y HN 0.116 nan 8.280 nan 0.000 0.493 101 S N -0.343 115.472 115.700 0.192 0.000 2.383 101 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 101 S C 1.829 176.471 174.600 0.070 0.000 1.030 101 S CA 1.412 59.677 58.200 0.109 0.000 1.002 101 S CB -0.361 62.888 63.200 0.082 0.000 0.829 101 S HN 0.364 nan 8.310 nan 0.000 0.467 102 E N 1.341 121.576 120.200 0.057 0.000 2.017 102 E HA -0.047 4.302 4.350 -0.000 0.000 0.193 102 E C 2.424 179.043 176.600 0.031 0.000 0.997 102 E CA 1.267 57.688 56.400 0.035 0.000 0.804 102 E CB -0.855 28.860 29.700 0.024 0.000 0.757 102 E HN 0.460 nan 8.360 nan 0.000 0.448 103 V N 1.613 121.535 119.914 0.014 0.000 2.332 103 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 103 V C 2.439 178.559 176.094 0.043 0.000 1.055 103 V CA 1.885 64.191 62.300 0.011 0.000 1.038 103 V CB -0.929 30.866 31.823 -0.046 0.000 0.651 103 V HN 0.262 nan 8.190 nan 0.000 0.450 104 A N -0.952 121.900 122.820 0.054 0.000 1.930 104 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 104 A C 2.535 180.148 177.584 0.050 0.000 1.175 104 A CA 2.112 54.186 52.037 0.062 0.000 0.627 104 A CB -0.642 18.406 19.000 0.080 0.000 0.815 104 A HN 0.463 nan 8.150 nan 0.000 0.443 105 S N -0.132 115.595 115.700 0.044 0.000 2.355 105 S HA -0.178 4.292 4.470 -0.000 0.000 0.222 105 S C 2.178 176.799 174.600 0.035 0.000 1.031 105 S CA 1.321 59.538 58.200 0.029 0.000 0.993 105 S CB -0.520 62.693 63.200 0.023 0.000 0.859 105 S HN 0.684 nan 8.310 nan 0.000 0.453 106 N N 1.420 120.155 118.700 0.058 0.000 2.061 106 N HA -0.108 4.632 4.740 -0.000 0.000 0.193 106 N C 1.771 177.393 175.510 0.187 0.000 1.030 106 N CA 1.754 54.862 53.050 0.097 0.000 0.856 106 N CB -0.567 37.986 38.487 0.111 0.000 1.023 106 N HN 0.452 nan 8.380 nan 0.000 0.424 107 L N 0.337 121.672 121.223 0.187 0.000 2.093 107 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 107 L C 2.534 179.530 176.870 0.209 0.000 1.085 107 L CA 1.060 56.053 54.840 0.254 0.000 0.755 107 L CB -0.535 41.604 42.059 0.132 0.000 0.904 107 L HN 0.117 nan 8.230 nan 0.000 0.435 108 A N -0.250 122.621 122.820 0.086 0.000 2.070 108 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 108 A C 2.263 179.845 177.584 -0.004 0.000 1.159 108 A CA 1.173 53.226 52.037 0.027 0.000 0.656 108 A CB -0.249 18.749 19.000 -0.004 0.000 0.800 108 A HN 0.186 nan 8.150 nan 0.000 0.453 109 K N -0.352 120.013 120.400 -0.059 0.000 2.063 109 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 109 K C -0.145 176.313 176.600 -0.236 0.000 1.048 109 K CA 0.785 56.942 56.287 -0.217 0.000 0.928 109 K CB -0.662 31.587 32.500 -0.418 0.000 0.713 109 K HN 0.617 nan 8.250 nan 0.000 0.442 110 Y N 2.100 122.440 120.300 0.068 0.000 2.465 110 Y HA 0.032 4.582 4.550 0.000 0.000 0.331 110 Y C -1.159 174.750 175.900 0.014 0.000 1.102 110 Y CA -1.932 56.230 58.100 0.104 0.000 1.358 110 Y CB 0.194 38.813 38.460 0.265 0.000 1.213 110 Y HN 0.087 nan 8.280 nan 0.000 0.525 111 P HA -0.107 nan 4.420 nan 0.000 0.230 111 P C 0.350 177.615 177.300 -0.059 0.000 1.158 111 P CA 1.093 64.203 63.100 0.017 0.000 0.769 111 P CB 0.482 32.192 31.700 0.018 0.000 0.807 112 E N 0.059 120.233 120.200 -0.043 0.000 2.216 112 E HA 0.047 4.397 4.350 -0.000 0.000 0.192 112 E C 0.976 177.390 176.600 -0.310 0.000 0.988 112 E CA 0.358 56.615 56.400 -0.237 0.000 0.834 112 E CB -0.425 29.060 29.700 -0.358 0.000 0.772 112 E HN 0.317 nan 8.360 nan 0.000 0.479 113 I N 1.468 121.902 120.570 -0.227 0.000 2.311 113 I HA -0.040 4.129 4.170 -0.000 0.000 0.297 113 I C 0.944 176.979 176.117 -0.136 0.000 1.131 113 I CA -0.124 61.062 61.300 -0.190 0.000 1.289 113 I CB 0.805 38.754 38.000 -0.084 0.000 1.446 113 I HN -0.028 nan 8.210 nan 0.000 0.524 114 V N 5.960 125.775 119.914 -0.165 0.000 2.719 114 V HA -0.040 4.080 4.120 -0.000 0.000 0.252 114 V C 0.773 176.793 176.094 -0.123 0.000 1.065 114 V CA 1.544 63.760 62.300 -0.139 0.000 1.086 114 V CB -0.191 31.539 31.823 -0.155 0.000 0.700 114 V HN 0.708 nan 8.190 nan 0.000 0.467 115 E N -1.537 118.585 120.200 -0.129 0.000 2.331 115 E HA 0.576 4.926 4.350 -0.000 0.000 0.275 115 E C -1.654 174.801 176.600 -0.242 0.000 0.895 115 E CA -0.403 55.869 56.400 -0.214 0.000 0.753 115 E CB 2.951 32.623 29.700 -0.048 0.000 1.216 115 E HN -0.064 nan 8.360 nan 0.000 0.434 116 V N 2.912 122.554 119.914 -0.453 0.000 2.488 116 V HA 0.378 4.498 4.120 -0.000 0.000 0.293 116 V C -1.571 174.299 176.094 -0.373 0.000 1.027 116 V CA -0.818 61.329 62.300 -0.256 0.000 0.862 116 V CB 0.524 32.276 31.823 -0.118 0.000 1.008 116 V HN 0.591 nan 8.190 nan 0.000 0.428 117 Y N 1.560 121.905 120.300 0.075 0.000 2.425 117 Y HA 0.544 5.094 4.550 -0.000 0.000 0.344 117 Y C 0.233 176.190 175.900 0.095 0.000 0.969 117 Y CA -0.727 57.417 58.100 0.072 0.000 1.052 117 Y CB 2.035 40.532 38.460 0.062 0.000 1.215 117 Y HN 0.597 nan 8.280 nan 0.000 0.451 118 E N 2.237 122.583 120.200 0.244 0.000 2.200 118 E HA 0.461 4.811 4.350 -0.000 0.000 0.283 118 E C -0.687 175.999 176.600 0.143 0.000 1.015 118 E CA -0.286 56.229 56.400 0.192 0.000 0.819 118 E CB 0.890 30.655 29.700 0.108 0.000 1.081 118 E HN 0.783 nan 8.360 nan 0.000 0.397 119 T N 0.196 114.832 114.554 0.136 0.000 2.804 119 T HA 0.513 4.863 4.350 -0.000 0.000 0.290 119 T C 0.230 174.967 174.700 0.063 0.000 1.099 119 T CA -0.766 61.385 62.100 0.084 0.000 1.011 119 T CB 1.372 70.290 68.868 0.085 0.000 1.291 119 T HN 0.429 nan 8.240 nan 0.000 0.523 120 T N -2.237 112.339 114.554 0.037 0.000 2.884 120 T HA 0.785 5.135 4.350 -0.000 0.000 0.277 120 T C 0.867 175.593 174.700 0.043 0.000 0.976 120 T CA 0.052 62.168 62.100 0.026 0.000 0.956 120 T CB 0.571 69.442 68.868 0.005 0.000 1.113 120 T HN 2.280 nan 8.240 nan 0.000 0.554 121 G N 0.300 109.119 108.800 0.032 0.000 2.566 121 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.599 121 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.599 121 G C -0.016 174.904 174.900 0.033 0.000 1.292 121 G CA 0.063 45.185 45.100 0.037 0.000 0.922 121 G HN 0.668 nan 8.290 nan 0.000 0.514 122 D N -0.679 119.734 120.400 0.022 0.000 2.149 122 D HA -0.029 4.611 4.640 -0.000 0.000 0.198 122 D C 0.923 177.102 176.300 -0.201 0.000 0.990 122 D CA 1.786 55.730 54.000 -0.094 0.000 0.839 122 D CB -0.047 40.679 40.800 -0.123 0.000 0.948 122 D HN 0.364 nan 8.370 nan 0.000 0.460 123 Y N 0.403 120.726 120.300 0.040 0.000 2.488 123 Y HA 0.188 4.737 4.550 -0.002 0.000 0.325 123 Y C 1.424 177.380 175.900 0.094 0.000 1.204 123 Y CA -0.717 57.422 58.100 0.065 0.000 1.229 123 Y CB 1.151 39.655 38.460 0.073 0.000 1.274 123 Y HN -0.268 nan 8.280 nan 0.000 0.493 124 D N 0.388 120.964 120.400 0.293 0.000 2.355 124 D HA 0.135 4.775 4.640 -0.000 0.000 0.206 124 D C -0.122 176.372 176.300 0.324 0.000 1.010 124 D CA 1.112 55.300 54.000 0.313 0.000 0.875 124 D CB 0.662 41.703 40.800 0.401 0.000 0.966 124 D HN 0.425 nan 8.370 nan 0.000 0.512 125 M N 0.640 120.402 119.600 0.270 0.000 2.484 125 M HA 0.335 4.815 4.480 -0.000 0.000 0.289 125 M C -1.319 175.099 176.300 0.197 0.000 1.206 125 M CA -0.772 54.668 55.300 0.233 0.000 0.892 125 M CB 3.726 36.444 32.600 0.197 0.000 1.712 125 M HN -0.421 nan 8.290 nan 0.000 0.462 126 V N 2.715 122.761 119.914 0.221 0.000 2.409 126 V HA 0.539 4.659 4.120 -0.000 0.000 0.291 126 V C -0.678 175.575 176.094 0.264 0.000 1.020 126 V CA -0.713 61.720 62.300 0.221 0.000 0.848 126 V CB 1.961 33.912 31.823 0.213 0.000 0.990 126 V HN 0.636 nan 8.190 nan 0.000 0.430 127 V N 4.749 124.783 119.914 0.200 0.000 2.448 127 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 127 V C -0.136 176.017 176.094 0.098 0.000 1.025 127 V CA -0.921 61.450 62.300 0.118 0.000 0.859 127 V CB 1.888 33.735 31.823 0.039 0.000 0.988 127 V HN 0.855 nan 8.190 nan 0.000 0.431 128 K N 5.322 125.735 120.400 0.022 0.000 2.240 128 K HA 0.682 5.001 4.320 -0.000 0.000 0.271 128 K C -1.152 175.312 176.600 -0.226 0.000 1.018 128 K CA -0.167 56.014 56.287 -0.177 0.000 0.874 128 K CB 1.183 33.616 32.500 -0.112 0.000 1.098 128 K HN 0.710 nan 8.250 nan 0.000 0.458 129 I N 3.462 123.855 120.570 -0.296 0.000 2.647 129 I HA 0.492 4.662 4.170 -0.000 0.000 0.295 129 I C -1.230 174.719 176.117 -0.281 0.000 1.078 129 I CA -0.950 60.165 61.300 -0.308 0.000 1.048 129 I CB 1.489 39.277 38.000 -0.353 0.000 1.239 129 I HN 0.654 nan 8.210 nan 0.000 0.421 130 R N 4.679 125.019 120.500 -0.267 0.000 2.437 130 R HA 0.584 4.924 4.340 -0.000 0.000 0.310 130 R C -0.824 175.472 176.300 -0.006 0.000 0.955 130 R CA -0.563 55.444 56.100 -0.154 0.000 0.851 130 R CB 2.152 32.316 30.300 -0.227 0.000 1.161 130 R HN 0.740 nan 8.270 nan 0.000 0.446 131 T N -1.569 113.075 114.554 0.150 0.000 2.858 131 T HA 0.390 4.740 4.350 -0.000 0.000 0.285 131 T C 0.610 175.415 174.700 0.174 0.000 1.052 131 T CA -0.966 61.277 62.100 0.239 0.000 1.009 131 T CB 2.054 70.985 68.868 0.106 0.000 1.241 131 T HN 0.369 nan 8.240 nan 0.000 0.542 132 K N 0.051 120.428 120.400 -0.038 0.000 2.202 132 K HA 0.259 4.579 4.320 -0.000 0.000 0.201 132 K C 0.239 176.789 176.600 -0.082 0.000 1.051 132 K CA 0.548 56.714 56.287 -0.203 0.000 0.977 132 K CB 0.070 32.381 32.500 -0.316 0.000 0.792 132 K HN 0.607 nan 8.250 nan 0.000 0.469 133 N N -1.661 117.020 118.700 -0.031 0.000 3.283 133 N HA 0.171 4.910 4.740 -0.000 0.000 0.338 133 N C -0.127 175.386 175.510 0.004 0.000 1.517 133 N CA -0.653 52.386 53.050 -0.018 0.000 0.733 133 N CB 1.098 39.573 38.487 -0.020 0.000 1.797 133 N HN -0.292 nan 8.380 nan 0.000 0.637 134 S N -0.660 115.041 115.700 0.001 0.000 2.486 134 S HA 0.011 4.481 4.470 -0.000 0.000 0.220 134 S C 1.274 175.882 174.600 0.014 0.000 1.011 134 S CA 0.213 58.416 58.200 0.005 0.000 0.921 134 S CB -0.066 63.133 63.200 -0.002 0.000 0.785 134 S HN 0.549 nan 8.310 nan 0.000 0.517 135 E N 1.685 121.891 120.200 0.010 0.000 2.076 135 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 135 E C 2.034 178.647 176.600 0.022 0.000 0.979 135 E CA 0.693 57.097 56.400 0.007 0.000 0.807 135 E CB -0.009 29.688 29.700 -0.005 0.000 0.761 135 E HN 0.603 nan 8.360 nan 0.000 0.454 136 E N 0.332 120.560 120.200 0.046 0.000 2.110 136 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 136 E C 2.170 178.900 176.600 0.217 0.000 0.988 136 E CA 0.922 57.385 56.400 0.106 0.000 0.804 136 E CB -0.064 29.727 29.700 0.152 0.000 0.745 136 E HN 0.220 nan 8.360 nan 0.000 0.458 137 L N 1.581 122.898 121.223 0.157 0.000 2.046 137 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 137 L C 1.961 178.902 176.870 0.118 0.000 1.077 137 L CA 2.153 57.080 54.840 0.146 0.000 0.747 137 L CB -0.822 41.264 42.059 0.045 0.000 0.896 137 L HN 0.145 nan 8.230 nan 0.000 0.432 138 N N -0.332 118.402 118.700 0.058 0.000 2.223 138 N HA -0.190 4.550 4.740 -0.000 0.000 0.185 138 N C 1.633 177.146 175.510 0.005 0.000 1.016 138 N CA 1.717 54.782 53.050 0.024 0.000 0.863 138 N CB -0.219 38.272 38.487 0.006 0.000 0.983 138 N HN 0.546 nan 8.380 nan 0.000 0.429 139 N N -1.258 117.429 118.700 -0.021 0.000 2.084 139 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 139 N C 1.160 176.556 175.510 -0.190 0.000 1.030 139 N CA 0.999 53.971 53.050 -0.130 0.000 0.849 139 N CB -0.192 38.164 38.487 -0.218 0.000 1.012 139 N HN 0.198 nan 8.380 nan 0.000 0.423 140 F N 1.166 121.047 119.950 -0.115 0.000 2.234 140 F HA -0.059 4.467 4.527 -0.001 0.000 0.299 140 F C 2.041 177.766 175.800 -0.125 0.000 1.087 140 F CA 0.691 58.587 58.000 -0.172 0.000 1.340 140 F CB -0.109 38.785 39.000 -0.176 0.000 1.031 140 F HN 0.020 nan 8.300 nan 0.000 0.500 141 L N -0.530 120.746 121.223 0.088 0.000 2.056 141 L HA -0.214 4.125 4.340 -0.000 0.000 0.207 141 L C 2.055 178.931 176.870 0.010 0.000 1.078 141 L CA 1.113 55.977 54.840 0.040 0.000 0.749 141 L CB -0.546 41.529 42.059 0.027 0.000 0.901 141 L HN 0.039 nan 8.230 nan 0.000 0.433 142 D N -0.028 120.363 120.400 -0.015 0.000 2.117 142 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 142 D C 2.175 178.454 176.300 -0.035 0.000 0.987 142 D CA 1.110 55.094 54.000 -0.026 0.000 0.829 142 D CB -0.081 40.694 40.800 -0.041 0.000 0.961 142 D HN 0.240 nan 8.370 nan 0.000 0.460 143 L N 0.542 121.723 121.223 -0.070 0.000 1.994 143 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 143 L C 2.380 179.238 176.870 -0.021 0.000 1.071 143 L CA 1.085 55.881 54.840 -0.074 0.000 0.745 143 L CB -0.164 41.782 42.059 -0.187 0.000 0.892 143 L HN -0.042 nan 8.230 nan 0.000 0.431 144 I N -0.287 120.282 120.570 -0.003 0.000 2.208 144 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 144 I C 2.463 178.595 176.117 0.024 0.000 1.097 144 I CA 1.397 62.713 61.300 0.026 0.000 1.363 144 I CB -0.921 37.102 38.000 0.039 0.000 1.051 144 I HN 0.404 nan 8.210 nan 0.000 0.413 145 G N -0.578 108.234 108.800 0.020 0.000 2.471 145 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 145 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 145 G C 1.533 176.442 174.900 0.015 0.000 1.125 145 G CA 0.580 45.693 45.100 0.022 0.000 0.775 145 G HN 0.358 nan 8.290 nan 0.000 0.548 146 S N 0.065 115.771 115.700 0.009 0.000 2.605 146 S HA 0.330 4.799 4.470 -0.000 0.000 0.217 146 S C 0.665 175.273 174.600 0.012 0.000 0.958 146 S CA -0.433 57.771 58.200 0.007 0.000 0.919 146 S CB 0.048 63.248 63.200 -0.000 0.000 0.780 146 S HN 0.251 nan 8.310 nan 0.000 0.507 147 I N 3.101 123.681 120.570 0.017 0.000 2.474 147 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 147 I C -2.508 173.614 176.117 0.009 0.000 1.048 147 I CA -2.493 58.820 61.300 0.022 0.000 1.383 147 I CB 0.947 38.966 38.000 0.032 0.000 1.412 147 I HN -0.146 nan 8.210 nan 0.000 0.531 148 P HA 0.141 nan 4.420 nan 0.000 0.271 148 P C 0.629 177.920 177.300 -0.015 0.000 1.233 148 P CA 0.496 63.595 63.100 -0.001 0.000 0.764 148 P CB 0.757 32.459 31.700 0.004 0.000 0.825 149 G N 1.875 110.660 108.800 -0.024 0.000 2.339 149 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.209 149 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.209 149 G C -0.007 174.853 174.900 -0.067 0.000 1.015 149 G CA -0.400 44.668 45.100 -0.053 0.000 0.635 149 G HN 0.487 nan 8.290 nan 0.000 0.499 150 V N 2.893 122.782 119.914 -0.042 0.000 2.446 150 V HA 0.376 4.496 4.120 -0.000 0.000 0.276 150 V C 1.220 177.311 176.094 -0.004 0.000 1.030 150 V CA 1.219 63.505 62.300 -0.024 0.000 1.033 150 V CB 1.029 32.852 31.823 0.001 0.000 0.993 150 V HN 0.691 nan 8.190 nan 0.000 0.477 151 E N 3.748 123.949 120.200 0.002 0.000 2.501 151 E HA 0.515 4.864 4.350 -0.000 0.000 0.201 151 E C 0.613 177.236 176.600 0.039 0.000 1.016 151 E CA 0.193 56.601 56.400 0.013 0.000 0.920 151 E CB 0.969 30.668 29.700 -0.001 0.000 1.023 151 E HN 0.740 nan 8.360 nan 0.000 0.474 152 G N 0.728 109.570 108.800 0.070 0.000 2.402 152 G HA2 0.338 4.297 3.960 -0.000 0.000 0.301 152 G HA3 0.338 4.297 3.960 -0.000 0.000 0.301 152 G C -0.938 174.077 174.900 0.190 0.000 1.615 152 G CA -0.271 44.901 45.100 0.119 0.000 0.889 152 G HN 0.188 nan 8.290 nan 0.000 0.647 153 T N -1.543 113.126 114.554 0.191 0.000 2.896 153 T HA 0.754 5.104 4.350 -0.000 0.000 0.297 153 T C -1.219 173.587 174.700 0.177 0.000 1.108 153 T CA -0.788 61.410 62.100 0.164 0.000 1.004 153 T CB 2.359 71.273 68.868 0.076 0.000 1.159 153 T HN 1.426 nan 8.240 nan 0.000 0.499 154 H N 0.313 119.327 119.070 -0.093 0.000 2.744 154 H HA 0.574 5.131 4.556 0.002 0.000 0.339 154 H C -0.789 174.469 175.328 -0.115 0.000 1.004 154 H CA -0.169 55.807 56.048 -0.121 0.000 1.257 154 H CB 1.677 31.269 29.762 -0.284 0.000 1.552 154 H HN 0.794 nan 8.280 nan 0.000 0.522 155 T N 6.645 120.892 114.554 -0.513 0.000 2.856 155 T HA 0.355 4.704 4.350 -0.000 0.000 0.292 155 T C 0.190 174.598 174.700 -0.487 0.000 0.980 155 T CA -0.468 61.408 62.100 -0.373 0.000 1.091 155 T CB 0.254 69.010 68.868 -0.187 0.000 0.936 155 T HN 0.548 nan 8.240 nan 0.000 0.503 156 M N 4.265 123.735 119.600 -0.218 0.000 1.980 156 M HA 0.386 4.866 4.480 -0.000 0.000 0.282 156 M C -0.778 175.540 176.300 0.030 0.000 0.878 156 M CA -0.408 54.843 55.300 -0.082 0.000 0.900 156 M CB 1.049 33.657 32.600 0.012 0.000 1.577 156 M HN 0.419 nan 8.290 nan 0.000 0.396 157 I N 2.376 122.941 120.570 -0.009 0.000 2.496 157 I HA 0.146 4.316 4.170 -0.000 0.000 0.285 157 I C 0.292 176.429 176.117 0.033 0.000 1.080 157 I CA -0.637 60.661 61.300 -0.003 0.000 1.404 157 I CB 1.182 39.171 38.000 -0.019 0.000 1.403 157 I HN 0.264 nan 8.210 nan 0.000 0.539 158 V N 7.875 127.802 119.914 0.022 0.000 2.415 158 V HA 0.013 4.133 4.120 -0.000 0.000 0.267 158 V C 1.102 177.203 176.094 0.013 0.000 1.042 158 V CA 0.165 62.491 62.300 0.043 0.000 1.000 158 V CB 0.675 32.508 31.823 0.017 0.000 1.015 158 V HN 0.658 nan 8.190 nan 0.000 0.478 159 L N 3.581 124.817 121.223 0.021 0.000 2.162 159 L HA 0.231 4.571 4.340 -0.000 0.000 0.205 159 L C 1.095 177.949 176.870 -0.026 0.000 1.086 159 L CA 0.992 55.833 54.840 0.002 0.000 0.778 159 L CB 0.015 42.083 42.059 0.015 0.000 0.928 159 L HN 0.548 nan 8.230 nan 0.000 0.446 160 K N -0.615 119.760 120.400 -0.040 0.000 2.543 160 K HA 0.287 4.607 4.320 -0.000 0.000 0.255 160 K C -1.315 175.198 176.600 -0.145 0.000 0.934 160 K CA -0.424 55.784 56.287 -0.132 0.000 0.810 160 K CB 2.134 34.488 32.500 -0.244 0.000 1.315 160 K HN -0.306 nan 8.250 nan 0.000 0.433 161 T N 3.177 117.646 114.554 -0.142 0.000 2.738 161 T HA 0.201 4.550 4.350 -0.000 0.000 0.298 161 T C 0.433 175.057 174.700 -0.126 0.000 0.962 161 T CA -0.252 61.807 62.100 -0.069 0.000 0.972 161 T CB 0.490 69.344 68.868 -0.025 0.000 0.928 161 T HN 0.556 nan 8.240 nan 0.000 0.474 162 H N 1.968 121.054 119.070 0.027 0.000 2.525 162 H HA 0.298 4.854 4.556 -0.000 0.000 0.275 162 H C 0.833 176.171 175.328 0.017 0.000 0.984 162 H CA 0.521 56.580 56.048 0.019 0.000 1.264 162 H CB 0.510 30.281 29.762 0.016 0.000 1.432 162 H HN 0.346 nan 8.280 nan 0.000 0.549 163 K N 0.137 120.612 120.400 0.124 0.000 2.580 163 K HA 0.147 4.467 4.320 -0.000 0.000 0.258 163 K C -1.865 174.771 176.600 0.061 0.000 0.936 163 K CA -0.521 55.812 56.287 0.077 0.000 0.852 163 K CB 1.852 34.394 32.500 0.070 0.000 1.329 163 K HN 0.103 nan 8.250 nan 0.000 0.430 164 E N 3.088 123.313 120.200 0.042 0.000 2.378 164 E HA 0.216 4.566 4.350 -0.000 0.000 0.282 164 E C -2.012 174.603 176.600 0.025 0.000 0.910 164 E CA -0.337 56.085 56.400 0.037 0.000 0.816 164 E CB 1.979 31.698 29.700 0.031 0.000 1.359 164 E HN 0.594 nan 8.360 nan 0.000 0.397 165 T N 0.733 115.301 114.554 0.023 0.000 2.883 165 T HA 0.341 4.691 4.350 -0.000 0.000 0.301 165 T C 0.533 175.240 174.700 0.012 0.000 1.158 165 T CA 0.052 62.160 62.100 0.014 0.000 1.007 165 T CB 1.661 70.535 68.868 0.010 0.000 1.186 165 T HN 0.373 nan 8.240 nan 0.000 0.499 166 T N -0.495 114.061 114.554 0.003 0.000 3.054 166 T HA 0.370 4.719 4.350 -0.000 0.000 0.255 166 T C 0.258 174.951 174.700 -0.011 0.000 1.035 166 T CA -0.177 61.922 62.100 -0.002 0.000 0.941 166 T CB -0.141 68.721 68.868 -0.010 0.000 1.026 166 T HN 0.630 nan 8.240 nan 0.000 0.533 167 E N 1.908 122.102 120.200 -0.010 0.000 2.223 167 E HA 0.382 4.732 4.350 -0.000 0.000 0.282 167 E C -0.373 176.220 176.600 -0.013 0.000 1.046 167 E CA -0.330 56.061 56.400 -0.016 0.000 0.857 167 E CB 0.880 30.573 29.700 -0.012 0.000 1.055 167 E HN 0.472 nan 8.360 nan 0.000 0.409 168 L N 4.710 125.923 121.223 -0.018 0.000 2.418 168 L HA 0.343 4.683 4.340 -0.000 0.000 0.265 168 L C -1.956 174.906 176.870 -0.014 0.000 1.143 168 L CA -2.207 52.624 54.840 -0.015 0.000 0.809 168 L CB -0.038 42.010 42.059 -0.018 0.000 1.124 168 L HN 0.273 nan 8.230 nan 0.000 0.456 169 P HA 0.213 nan 4.420 nan 0.000 0.269 169 P C -0.768 176.526 177.300 -0.010 0.000 1.209 169 P CA 0.126 63.220 63.100 -0.010 0.000 0.776 169 P CB 0.648 32.343 31.700 -0.009 0.000 0.876 170 I N 0.000 120.565 120.570 -0.008 0.000 2.984 170 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 170 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 170 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494