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 2zny_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 0.000 176.869 176.870 -0.002 0.000 1.165 25 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 25 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 26 D N 1.076 121.476 120.400 -0.001 0.000 2.478 26 D HA 0.131 4.772 4.640 0.001 0.000 0.274 26 D C 0.952 177.253 176.300 0.002 0.000 1.234 26 D CA -0.114 53.886 54.000 0.001 0.000 1.069 26 D CB 0.761 41.562 40.800 0.002 0.000 1.113 26 D HN 0.425 nan 8.370 nan 0.000 0.571 27 E N -0.503 119.698 120.200 0.002 0.000 2.068 27 E HA -0.218 4.133 4.350 0.001 0.000 0.207 27 E C 1.855 178.458 176.600 0.005 0.000 1.032 27 E CA 1.722 58.124 56.400 0.003 0.000 0.839 27 E CB -0.521 29.181 29.700 0.004 0.000 0.758 27 E HN 0.542 nan 8.360 nan 0.000 0.457 28 I N 1.164 121.737 120.570 0.006 0.000 2.252 28 I HA -0.205 3.966 4.170 0.001 0.000 0.245 28 I C 1.874 177.996 176.117 0.009 0.000 1.102 28 I CA 1.408 62.713 61.300 0.009 0.000 1.385 28 I CB -0.476 37.530 38.000 0.011 0.000 1.064 28 I HN 0.108 nan 8.210 nan 0.000 0.414 29 D N 0.743 121.147 120.400 0.007 0.000 2.182 29 D HA -0.172 4.468 4.640 0.001 0.000 0.201 29 D C 2.185 178.488 176.300 0.005 0.000 0.986 29 D CA 1.084 55.088 54.000 0.006 0.000 0.847 29 D CB -0.112 40.689 40.800 0.002 0.000 0.942 29 D HN 0.373 nan 8.370 nan 0.000 0.467 30 K N 0.473 120.875 120.400 0.003 0.000 2.062 30 K HA -0.064 4.257 4.320 0.001 0.000 0.205 30 K C 2.107 178.709 176.600 0.005 0.000 1.051 30 K CA 0.594 56.882 56.287 0.001 0.000 0.941 30 K CB 0.052 32.552 32.500 0.000 0.000 0.719 30 K HN -0.014 nan 8.250 nan 0.000 0.440 31 K N 0.888 121.292 120.400 0.008 0.000 2.097 31 K HA -0.153 4.168 4.320 0.001 0.000 0.206 31 K C 2.028 178.637 176.600 0.016 0.000 1.049 31 K CA 1.087 57.381 56.287 0.011 0.000 0.933 31 K CB -0.040 32.467 32.500 0.011 0.000 0.717 31 K HN -0.046 nan 8.250 nan 0.000 0.442 32 I N 1.475 122.057 120.570 0.019 0.000 2.127 32 I HA -0.304 3.867 4.170 0.001 0.000 0.241 32 I C 2.178 178.312 176.117 0.029 0.000 1.075 32 I CA 1.375 62.692 61.300 0.028 0.000 1.334 32 I CB -0.385 37.633 38.000 0.030 0.000 1.040 32 I HN 0.283 nan 8.210 nan 0.000 0.405 33 I N -2.020 118.559 120.570 0.015 0.000 2.617 33 I HA -0.152 4.018 4.170 0.001 0.000 0.256 33 I C 2.381 178.500 176.117 0.002 0.000 1.167 33 I CA 1.288 62.590 61.300 0.003 0.000 1.469 33 I CB -0.588 37.401 38.000 -0.018 0.000 1.098 33 I HN 0.094 nan 8.210 nan 0.000 0.436 34 K N 1.200 121.603 120.400 0.006 0.000 2.057 34 K HA -0.147 4.174 4.320 0.001 0.000 0.207 34 K C 2.160 178.769 176.600 0.016 0.000 1.049 34 K CA 1.542 57.833 56.287 0.007 0.000 0.931 34 K CB 0.001 32.505 32.500 0.007 0.000 0.714 34 K HN 0.324 nan 8.250 nan 0.000 0.440 35 I N 1.500 122.084 120.570 0.024 0.000 2.179 35 I HA -0.267 3.904 4.170 0.001 0.000 0.242 35 I C 2.242 178.387 176.117 0.047 0.000 1.088 35 I CA 1.362 62.682 61.300 0.033 0.000 1.357 35 I CB -0.938 37.084 38.000 0.036 0.000 1.051 35 I HN 0.245 nan 8.210 nan 0.000 0.409 36 L N -0.302 120.956 121.223 0.060 0.000 2.275 36 L HA -0.179 4.161 4.340 0.001 0.000 0.215 36 L C 2.532 179.435 176.870 0.055 0.000 1.119 36 L CA 0.889 55.786 54.840 0.095 0.000 0.790 36 L CB -0.410 41.732 42.059 0.139 0.000 0.919 36 L HN 0.361 nan 8.230 nan 0.000 0.443 37 Q N -0.424 119.387 119.800 0.018 0.000 2.137 37 Q HA -0.168 4.173 4.340 0.001 0.000 0.198 37 Q C 2.031 178.040 176.000 0.016 0.000 0.960 37 Q CA 1.044 56.847 55.803 0.001 0.000 0.847 37 Q CB -0.009 28.722 28.738 -0.011 0.000 0.915 37 Q HN 0.507 nan 8.270 nan 0.000 0.448 38 N N 0.549 119.262 118.700 0.022 0.000 2.142 38 N HA -0.138 4.603 4.740 0.001 0.000 0.186 38 N C -0.367 175.162 175.510 0.032 0.000 1.023 38 N CA 1.084 54.148 53.050 0.023 0.000 0.852 38 N CB 0.337 38.836 38.487 0.021 0.000 0.998 38 N HN 0.037 nan 8.380 nan 0.000 0.424 39 D N -1.838 118.589 120.400 0.044 0.000 2.616 39 D HA 0.299 4.940 4.640 0.001 0.000 0.238 39 D C 0.440 176.791 176.300 0.086 0.000 1.354 39 D CA -0.410 53.623 54.000 0.054 0.000 0.970 39 D CB 1.198 42.022 40.800 0.040 0.000 1.369 39 D HN 0.125 nan 8.370 nan 0.000 0.585 40 G N 2.809 111.678 108.800 0.115 0.000 2.471 40 G HA2 -0.187 3.773 3.960 0.001 0.000 0.219 40 G HA3 -0.187 3.773 3.960 0.001 0.000 0.219 40 G C 1.310 176.305 174.900 0.158 0.000 1.125 40 G CA 0.423 45.654 45.100 0.219 0.000 0.775 40 G HN 0.365 nan 8.290 nan 0.000 0.548 41 K N 0.649 121.095 120.400 0.077 0.000 2.426 41 K HA 0.420 4.741 4.320 0.001 0.000 0.193 41 K C 1.307 177.914 176.600 0.012 0.000 1.028 41 K CA 0.139 56.439 56.287 0.022 0.000 1.047 41 K CB -0.052 32.459 32.500 0.018 0.000 0.821 41 K HN 0.179 nan 8.250 nan 0.000 0.513 42 A N 3.346 126.188 122.820 0.036 0.000 2.558 42 A HA 0.036 4.356 4.320 0.001 0.000 0.262 42 A C -2.047 175.545 177.584 0.012 0.000 1.049 42 A CA -0.783 51.271 52.037 0.029 0.000 0.804 42 A CB -0.768 18.259 19.000 0.047 0.000 0.957 42 A HN 0.161 nan 8.150 nan 0.000 0.520 43 P HA 0.023 nan 4.420 nan 0.000 0.269 43 P C 1.255 178.561 177.300 0.009 0.000 1.209 43 P CA -0.348 62.751 63.100 -0.002 0.000 0.776 43 P CB 0.609 32.308 31.700 -0.001 0.000 0.876 44 L N 1.500 122.730 121.223 0.010 0.000 1.997 44 L HA -0.260 4.080 4.340 0.001 0.000 0.216 44 L C 2.843 179.727 176.870 0.022 0.000 1.074 44 L CA 2.020 56.876 54.840 0.026 0.000 0.763 44 L CB -0.449 41.631 42.059 0.035 0.000 0.890 44 L HN 0.516 nan 8.230 nan 0.000 0.434 45 R N -0.074 120.433 120.500 0.012 0.000 2.103 45 R HA -0.273 4.068 4.340 0.001 0.000 0.242 45 R C 2.186 178.493 176.300 0.012 0.000 1.142 45 R CA 2.074 58.180 56.100 0.009 0.000 0.960 45 R CB -0.156 30.146 30.300 0.003 0.000 0.858 45 R HN 0.235 nan 8.270 nan 0.000 0.439 46 E N 0.430 120.637 120.200 0.012 0.000 2.077 46 E HA -0.150 4.200 4.350 0.001 0.000 0.193 46 E C 1.725 178.336 176.600 0.018 0.000 0.989 46 E CA 1.377 57.785 56.400 0.014 0.000 0.800 46 E CB -0.081 29.627 29.700 0.014 0.000 0.746 46 E HN 0.338 nan 8.360 nan 0.000 0.452 47 I N 0.461 121.045 120.570 0.023 0.000 2.202 47 I HA -0.180 3.990 4.170 0.001 0.000 0.242 47 I C 2.486 178.617 176.117 0.023 0.000 1.091 47 I CA 1.504 62.819 61.300 0.026 0.000 1.368 47 I CB -1.822 36.199 38.000 0.035 0.000 1.058 47 I HN 0.162 nan 8.210 nan 0.000 0.410 48 S N 0.880 116.594 115.700 0.023 0.000 2.400 48 S HA -0.257 4.214 4.470 0.001 0.000 0.232 48 S C 2.011 176.620 174.600 0.015 0.000 1.025 48 S CA 1.744 59.956 58.200 0.020 0.000 0.993 48 S CB -0.316 62.896 63.200 0.020 0.000 0.808 48 S HN 0.561 nan 8.310 nan 0.000 0.478 49 K N -0.465 119.943 120.400 0.014 0.000 2.426 49 K HA 0.128 4.448 4.320 0.001 0.000 0.193 49 K C 1.690 178.296 176.600 0.011 0.000 1.028 49 K CA 0.388 56.681 56.287 0.011 0.000 1.047 49 K CB -0.019 32.487 32.500 0.009 0.000 0.821 49 K HN 0.435 nan 8.250 nan 0.000 0.513 50 I N 0.390 120.968 120.570 0.013 0.000 3.445 50 I HA -0.030 4.141 4.170 0.001 0.000 0.288 50 I C 1.521 177.646 176.117 0.013 0.000 1.198 50 I CA 0.891 62.199 61.300 0.013 0.000 1.417 50 I CB 0.090 38.098 38.000 0.014 0.000 1.205 50 I HN 0.062 nan 8.210 nan 0.000 0.448 51 T N 0.306 114.869 114.554 0.015 0.000 3.023 51 T HA 0.089 4.440 4.350 0.001 0.000 0.266 51 T C 1.311 176.019 174.700 0.013 0.000 1.093 51 T CA 1.194 63.303 62.100 0.015 0.000 1.129 51 T CB -0.287 68.592 68.868 0.018 0.000 0.899 51 T HN 0.640 nan 8.240 nan 0.000 0.491 52 G N 0.696 109.504 108.800 0.012 0.000 2.143 52 G HA2 -0.180 3.781 3.960 0.001 0.000 0.248 52 G HA3 -0.180 3.781 3.960 0.001 0.000 0.248 52 G C -0.279 174.627 174.900 0.011 0.000 0.991 52 G CA 0.132 45.239 45.100 0.011 0.000 0.689 52 G HN 0.459 nan 8.290 nan 0.000 0.522 53 L N 0.438 121.669 121.223 0.014 0.000 2.342 53 L HA 0.877 5.218 4.340 0.001 0.000 0.271 53 L C 0.980 177.860 176.870 0.017 0.000 1.008 53 L CA -0.470 54.379 54.840 0.016 0.000 0.818 53 L CB 1.451 43.521 42.059 0.018 0.000 1.296 53 L HN 0.613 nan 8.230 nan 0.000 0.427 54 A N 1.597 124.426 122.820 0.016 0.000 2.587 54 A HA 0.067 4.387 4.320 0.001 0.000 0.233 54 A C 1.188 178.786 177.584 0.024 0.000 1.049 54 A CA 0.478 52.525 52.037 0.015 0.000 0.754 54 A CB -0.151 18.856 19.000 0.013 0.000 0.977 54 A HN 0.894 nan 8.150 nan 0.000 0.509 55 E N 2.016 122.228 120.200 0.021 0.000 2.338 55 E HA -0.164 4.186 4.350 0.001 0.000 0.197 55 E C 1.547 178.181 176.600 0.057 0.000 1.007 55 E CA 1.257 57.678 56.400 0.034 0.000 0.849 55 E CB -0.261 29.451 29.700 0.021 0.000 0.774 55 E HN 0.784 nan 8.360 nan 0.000 0.506 56 S N 0.741 116.462 115.700 0.036 0.000 2.428 56 S HA -0.093 4.377 4.470 0.001 0.000 0.230 56 S C 1.918 176.575 174.600 0.095 0.000 1.014 56 S CA 1.204 59.437 58.200 0.055 0.000 0.957 56 S CB -0.430 62.774 63.200 0.007 0.000 0.784 56 S HN 0.292 nan 8.310 nan 0.000 0.499 57 T N 2.204 116.796 114.554 0.063 0.000 2.896 57 T HA 0.171 4.522 4.350 0.001 0.000 0.263 57 T C 1.588 176.324 174.700 0.060 0.000 1.050 57 T CA 1.094 63.226 62.100 0.054 0.000 1.140 57 T CB -0.373 68.515 68.868 0.034 0.000 0.877 57 T HN 0.330 nan 8.240 nan 0.000 0.457 58 I N 0.793 121.403 120.570 0.066 0.000 2.353 58 I HA -0.041 4.129 4.170 0.001 0.000 0.248 58 I C 2.265 178.431 176.117 0.081 0.000 1.119 58 I CA 0.947 62.285 61.300 0.062 0.000 1.417 58 I CB -0.698 37.335 38.000 0.056 0.000 1.078 58 I HN 0.259 nan 8.210 nan 0.000 0.421 59 H N 1.143 120.219 119.070 0.011 0.000 2.265 59 H HA -0.196 4.361 4.556 0.001 0.000 0.295 59 H C 2.108 177.446 175.328 0.017 0.000 1.084 59 H CA 2.052 58.106 56.048 0.010 0.000 1.261 59 H CB 0.071 29.835 29.762 0.003 0.000 1.360 59 H HN 0.131 nan 8.280 nan 0.000 0.487 60 E N 0.102 120.326 120.200 0.040 0.000 2.204 60 E HA -0.109 4.242 4.350 0.001 0.000 0.194 60 E C 2.325 178.904 176.600 -0.036 0.000 0.989 60 E CA 0.487 56.874 56.400 -0.021 0.000 0.824 60 E CB 0.048 29.779 29.700 0.051 0.000 0.756 60 E HN 0.471 nan 8.360 nan 0.000 0.477 61 R N 0.113 120.605 120.500 -0.013 0.000 2.073 61 R HA 0.009 4.349 4.340 0.001 0.000 0.229 61 R C 2.552 178.842 176.300 -0.017 0.000 1.120 61 R CA 0.496 56.591 56.100 -0.008 0.000 0.967 61 R CB -0.729 29.576 30.300 0.008 0.000 0.862 61 R HN 0.248 nan 8.270 nan 0.000 0.436 62 I N 0.787 121.342 120.570 -0.025 0.000 2.127 62 I HA -0.298 3.872 4.170 0.001 0.000 0.241 62 I C 2.575 178.682 176.117 -0.017 0.000 1.075 62 I CA 1.577 62.877 61.300 0.000 0.000 1.334 62 I CB -0.203 37.800 38.000 0.004 0.000 1.040 62 I HN 0.108 nan 8.210 nan 0.000 0.405 63 R N 0.322 120.761 120.500 -0.102 0.000 2.148 63 R HA -0.082 4.259 4.340 0.001 0.000 0.223 63 R C 2.250 178.525 176.300 -0.042 0.000 1.088 63 R CA 0.782 56.829 56.100 -0.089 0.000 0.985 63 R CB -0.071 30.119 30.300 -0.184 0.000 0.880 63 R HN 0.311 nan 8.270 nan 0.000 0.451 64 K N 0.552 120.929 120.400 -0.039 0.000 2.097 64 K HA -0.100 4.221 4.320 0.001 0.000 0.206 64 K C 1.977 178.571 176.600 -0.010 0.000 1.049 64 K CA 1.060 57.336 56.287 -0.018 0.000 0.933 64 K CB -0.046 32.446 32.500 -0.013 0.000 0.717 64 K HN 0.192 nan 8.250 nan 0.000 0.442 65 L N 0.470 121.689 121.223 -0.007 0.000 2.093 65 L HA -0.145 4.196 4.340 0.001 0.000 0.208 65 L C 2.302 179.168 176.870 -0.006 0.000 1.085 65 L CA 1.163 56.000 54.840 -0.006 0.000 0.755 65 L CB -0.258 41.800 42.059 -0.001 0.000 0.904 65 L HN 0.148 nan 8.230 nan 0.000 0.435 66 R N 0.095 120.601 120.500 0.011 0.000 2.153 66 R HA -0.129 4.211 4.340 0.001 0.000 0.218 66 R C 2.048 178.354 176.300 0.010 0.000 1.072 66 R CA 1.149 57.261 56.100 0.021 0.000 0.990 66 R CB -0.184 30.162 30.300 0.077 0.000 0.889 66 R HN 0.531 nan 8.270 nan 0.000 0.452 67 E N 1.520 121.722 120.200 0.003 0.000 2.170 67 E HA -0.050 4.301 4.350 0.001 0.000 0.191 67 E C 0.464 177.063 176.600 -0.002 0.000 0.981 67 E CA 0.792 57.193 56.400 0.001 0.000 0.830 67 E CB 0.143 29.843 29.700 -0.000 0.000 0.775 67 E HN 0.177 nan 8.360 nan 0.000 0.470 68 S N -0.538 115.159 115.700 -0.005 0.000 2.738 68 S HA 0.508 4.978 4.470 0.001 0.000 0.284 68 S C 1.516 176.109 174.600 -0.012 0.000 1.146 68 S CA -0.496 57.700 58.200 -0.008 0.000 0.997 68 S CB 0.923 64.119 63.200 -0.007 0.000 1.081 68 S HN 0.214 nan 8.310 nan 0.000 0.553 69 G N 0.641 109.433 108.800 -0.013 0.000 2.853 69 G HA2 -0.248 3.712 3.960 0.001 0.000 0.234 69 G HA3 -0.248 3.712 3.960 0.001 0.000 0.234 69 G C 0.571 175.454 174.900 -0.028 0.000 1.198 69 G CA 1.512 46.601 45.100 -0.018 0.000 0.767 69 G HN 1.065 nan 8.290 nan 0.000 0.657 70 V N 1.325 121.221 119.914 -0.030 0.000 2.953 70 V HA 0.192 4.312 4.120 0.001 0.000 0.304 70 V C 0.751 176.804 176.094 -0.068 0.000 1.138 70 V CA 0.480 62.754 62.300 -0.044 0.000 1.266 70 V CB -0.012 31.791 31.823 -0.034 0.000 0.923 70 V HN 0.623 nan 8.190 nan 0.000 0.505 71 I N 1.688 122.191 120.570 -0.111 0.000 8.033 71 I HA -0.210 3.960 4.170 0.001 0.000 0.126 71 I C 0.975 176.990 176.117 -0.169 0.000 1.834 71 I CA 0.779 61.956 61.300 -0.205 0.000 2.071 71 I CB -1.016 36.835 38.000 -0.249 0.000 3.728 71 I HN 0.755 nan 8.210 nan 0.000 0.180 72 K N 2.904 123.208 120.400 -0.160 0.000 2.167 72 K HA 0.141 4.462 4.320 0.001 0.000 0.203 72 K C 0.769 177.307 176.600 -0.103 0.000 1.052 72 K CA 1.194 57.420 56.287 -0.102 0.000 0.956 72 K CB 0.240 32.695 32.500 -0.075 0.000 0.735 72 K HN 0.594 nan 8.250 nan 0.000 0.451 73 K N -0.449 119.835 120.400 -0.192 0.000 2.622 73 K HA 0.151 4.472 4.320 0.001 0.000 0.273 73 K C -1.732 174.696 176.600 -0.287 0.000 0.957 73 K CA -0.534 55.679 56.287 -0.124 0.000 0.861 73 K CB 0.697 33.166 32.500 -0.052 0.000 1.405 73 K HN -0.202 nan 8.250 nan 0.000 0.406 74 F N 1.274 121.222 119.950 -0.004 0.000 2.404 74 F HA 0.496 5.024 4.527 0.001 0.000 0.339 74 F C 0.900 176.698 175.800 -0.003 0.000 1.105 74 F CA -0.098 57.900 58.000 -0.002 0.000 1.087 74 F CB 2.115 41.114 39.000 -0.002 0.000 1.143 74 F HN 0.404 nan 8.300 nan 0.000 0.491 75 T N 1.154 115.792 114.554 0.140 0.000 2.812 75 T HA 0.813 5.164 4.350 0.001 0.000 0.294 75 T C -1.622 173.121 174.700 0.071 0.000 1.159 75 T CA -0.687 61.462 62.100 0.081 0.000 1.008 75 T CB 1.378 70.266 68.868 0.033 0.000 1.289 75 T HN 0.727 nan 8.240 nan 0.000 0.514 76 A N 2.192 125.039 122.820 0.046 0.000 2.304 76 A HA 0.731 5.052 4.320 0.001 0.000 0.314 76 A C -0.872 176.725 177.584 0.022 0.000 1.187 76 A CA -0.503 51.556 52.037 0.036 0.000 0.810 76 A CB 0.148 19.167 19.000 0.031 0.000 1.183 76 A HN 0.633 nan 8.150 nan 0.000 0.487 77 I N 3.289 123.870 120.570 0.019 0.000 2.337 77 I HA 0.217 4.388 4.170 0.001 0.000 0.291 77 I C -0.214 175.909 176.117 0.010 0.000 1.046 77 I CA 0.244 61.550 61.300 0.010 0.000 1.324 77 I CB 0.613 38.618 38.000 0.009 0.000 1.409 77 I HN 0.460 nan 8.210 nan 0.000 0.494 78 I N 5.632 126.205 120.570 0.004 0.000 2.488 78 I HA 0.193 4.364 4.170 0.001 0.000 0.299 78 I C 0.436 176.558 176.117 0.009 0.000 0.984 78 I CA -0.401 60.905 61.300 0.009 0.000 1.250 78 I CB 0.760 38.766 38.000 0.010 0.000 1.389 78 I HN 0.404 nan 8.210 nan 0.000 0.488 79 D N 6.975 127.387 120.400 0.019 0.000 2.339 79 D HA 0.122 4.763 4.640 0.001 0.000 0.256 79 D C -1.703 174.621 176.300 0.040 0.000 1.214 79 D CA -1.537 52.477 54.000 0.023 0.000 0.877 79 D CB 1.500 42.314 40.800 0.024 0.000 1.111 79 D HN 0.212 nan 8.370 nan 0.000 0.478 80 P HA -0.144 nan 4.420 nan 0.000 0.213 80 P C 0.658 178.028 177.300 0.118 0.000 1.170 80 P CA 1.132 64.281 63.100 0.082 0.000 0.898 80 P CB 0.023 31.752 31.700 0.049 0.000 0.787 81 E N -0.493 119.748 120.200 0.069 0.000 2.335 81 E HA 0.158 4.509 4.350 0.001 0.000 0.191 81 E C 0.771 177.394 176.600 0.038 0.000 1.150 81 E CA 0.309 56.739 56.400 0.050 0.000 1.001 81 E CB -0.528 29.189 29.700 0.028 0.000 1.127 81 E HN 0.170 nan 8.360 nan 0.000 0.462 82 A N 0.417 123.267 122.820 0.050 0.000 2.419 82 A HA 0.261 4.582 4.320 0.001 0.000 0.233 82 A C 1.347 178.962 177.584 0.052 0.000 1.217 82 A CA -0.278 51.783 52.037 0.040 0.000 0.944 82 A CB 0.378 19.399 19.000 0.034 0.000 1.025 82 A HN 0.250 nan 8.150 nan 0.000 0.524 83 L N -1.455 119.822 121.223 0.089 0.000 2.959 83 L HA 0.433 4.774 4.340 0.001 0.000 0.259 83 L C 1.444 178.338 176.870 0.039 0.000 1.185 83 L CA 1.166 56.074 54.840 0.114 0.000 0.998 83 L CB 0.758 42.959 42.059 0.236 0.000 1.337 83 L HN 0.533 nan 8.230 nan 0.000 0.555 84 G N -1.047 107.750 108.800 -0.005 0.000 3.922 84 G HA2 -0.355 3.606 3.960 0.001 0.000 0.208 84 G HA3 -0.355 3.606 3.960 0.001 0.000 0.208 84 G C 0.146 174.996 174.900 -0.083 0.000 1.491 84 G CA -0.094 44.940 45.100 -0.110 0.000 1.017 84 G HN 0.061 nan 8.290 nan 0.000 0.603 85 Y N 2.955 123.255 120.300 0.001 0.000 2.725 85 Y HA 0.146 4.696 4.550 0.001 0.000 0.408 85 Y C 1.893 177.784 175.900 -0.014 0.000 1.367 85 Y CA 1.063 59.161 58.100 -0.005 0.000 1.794 85 Y CB -0.045 38.410 38.460 -0.009 0.000 1.220 85 Y HN 0.614 nan 8.280 nan 0.000 0.477 86 S N 0.651 116.401 115.700 0.082 0.000 2.629 86 S HA 0.294 4.765 4.470 0.001 0.000 0.236 86 S C -0.013 174.605 174.600 0.030 0.000 1.010 86 S CA -0.638 57.588 58.200 0.044 0.000 0.981 86 S CB 0.199 63.407 63.200 0.014 0.000 0.919 86 S HN 0.459 nan 8.310 nan 0.000 0.514 87 M N 2.699 122.329 119.600 0.050 0.000 2.088 87 M HA 0.644 5.125 4.480 0.001 0.000 0.346 87 M C -1.278 175.017 176.300 -0.009 0.000 1.111 87 M CA -1.212 54.102 55.300 0.023 0.000 1.017 87 M CB 1.293 33.916 32.600 0.037 0.000 1.568 87 M HN 0.395 nan 8.290 nan 0.000 0.445 88 L N 4.756 125.947 121.223 -0.054 0.000 2.356 88 L HA 0.996 5.337 4.340 0.001 0.000 0.277 88 L C -1.442 175.335 176.870 -0.155 0.000 0.996 88 L CA -0.031 54.733 54.840 -0.125 0.000 0.822 88 L CB 1.576 43.562 42.059 -0.123 0.000 1.256 88 L HN 0.786 nan 8.230 nan 0.000 0.413 89 A N 3.835 126.506 122.820 -0.249 0.000 2.556 89 A HA 0.816 5.137 4.320 0.001 0.000 0.294 89 A C -1.696 175.648 177.584 -0.400 0.000 1.091 89 A CA -0.443 51.460 52.037 -0.223 0.000 0.704 89 A CB 0.966 19.889 19.000 -0.129 0.000 1.300 89 A HN 0.537 nan 8.150 nan 0.000 0.406 90 F N 0.026 119.920 119.950 -0.094 0.000 2.507 90 F HA 0.740 5.267 4.527 0.001 0.000 0.327 90 F C 0.004 175.723 175.800 -0.136 0.000 1.068 90 F CA -0.417 57.524 58.000 -0.098 0.000 0.965 90 F CB 2.101 41.047 39.000 -0.091 0.000 1.192 90 F HN 0.334 nan 8.300 nan 0.000 0.476 91 I N 3.840 124.468 120.570 0.097 0.000 2.499 91 I HA 0.314 4.484 4.170 0.001 0.000 0.288 91 I C -1.093 175.013 176.117 -0.018 0.000 1.048 91 I CA -0.571 60.719 61.300 -0.016 0.000 1.062 91 I CB 1.799 39.783 38.000 -0.027 0.000 1.238 91 I HN 0.269 nan 8.210 nan 0.000 0.426 92 L N 6.215 127.350 121.223 -0.146 0.000 2.334 92 L HA 0.626 4.967 4.340 0.001 0.000 0.277 92 L C -0.537 176.302 176.870 -0.053 0.000 1.075 92 L CA -0.951 53.763 54.840 -0.209 0.000 0.804 92 L CB 1.514 43.163 42.059 -0.683 0.000 1.174 92 L HN 0.274 nan 8.230 nan 0.000 0.438 93 V N 2.816 122.819 119.914 0.148 0.000 2.531 93 V HA 0.315 4.436 4.120 0.001 0.000 0.301 93 V C -0.072 176.225 176.094 0.340 0.000 1.034 93 V CA -0.901 61.544 62.300 0.241 0.000 0.865 93 V CB 1.897 33.804 31.823 0.141 0.000 0.995 93 V HN 0.660 nan 8.190 nan 0.000 0.424 94 K N 2.869 123.465 120.400 0.328 0.000 2.205 94 K HA 0.735 5.056 4.320 0.001 0.000 0.279 94 K C -1.057 175.572 176.600 0.048 0.000 1.027 94 K CA -0.336 56.034 56.287 0.137 0.000 0.932 94 K CB 1.700 34.194 32.500 -0.009 0.000 1.032 94 K HN 0.496 nan 8.250 nan 0.000 0.466 95 V N 3.292 123.196 119.914 -0.016 0.000 2.686 95 V HA 0.210 4.331 4.120 0.001 0.000 0.306 95 V C -0.420 175.538 176.094 -0.227 0.000 1.065 95 V CA -1.123 61.069 62.300 -0.181 0.000 0.894 95 V CB 1.666 33.233 31.823 -0.426 0.000 1.004 95 V HN 0.693 nan 8.190 nan 0.000 0.424 96 K N 3.257 123.537 120.400 -0.199 0.000 2.448 96 K HA 0.477 4.797 4.320 0.001 0.000 0.278 96 K C 0.497 176.986 176.600 -0.185 0.000 1.009 96 K CA 0.021 56.224 56.287 -0.140 0.000 0.995 96 K CB 0.797 33.242 32.500 -0.092 0.000 0.917 96 K HN 0.976 nan 8.250 nan 0.000 0.481 97 A N 3.282 126.070 122.820 -0.053 0.000 2.566 97 A HA 0.288 4.609 4.320 0.001 0.000 0.245 97 A C 1.102 178.702 177.584 0.026 0.000 1.056 97 A CA 0.822 52.887 52.037 0.047 0.000 0.757 97 A CB -0.720 18.327 19.000 0.078 0.000 0.979 97 A HN 1.170 nan 8.150 nan 0.000 0.508 98 G N 1.975 110.838 108.800 0.104 0.000 2.131 98 G HA2 -0.169 3.792 3.960 0.001 0.000 0.223 98 G HA3 -0.169 3.792 3.960 0.001 0.000 0.223 98 G C 0.295 175.215 174.900 0.033 0.000 0.990 98 G CA 0.425 45.582 45.100 0.094 0.000 0.671 98 G HN 0.773 nan 8.290 nan 0.000 0.521 99 K N -0.698 119.659 120.400 -0.072 0.000 2.619 99 K HA 0.300 4.621 4.320 0.001 0.000 0.201 99 K C 0.828 177.344 176.600 -0.140 0.000 1.090 99 K CA -0.421 55.805 56.287 -0.102 0.000 1.063 99 K CB 0.406 32.827 32.500 -0.131 0.000 0.810 99 K HN 0.391 nan 8.250 nan 0.000 0.506 100 Y N 1.669 121.985 120.300 0.026 0.000 2.138 100 Y HA -0.252 4.299 4.550 0.002 0.000 0.286 100 Y C 2.840 178.756 175.900 0.026 0.000 1.115 100 Y CA 1.920 60.038 58.100 0.029 0.000 1.105 100 Y CB -0.234 38.243 38.460 0.029 0.000 1.004 100 Y HN 0.104 nan 8.280 nan 0.000 0.494 101 S N 0.274 116.096 115.700 0.204 0.000 2.380 101 S HA -0.284 4.187 4.470 0.001 0.000 0.229 101 S C 1.600 176.244 174.600 0.074 0.000 1.043 101 S CA 1.858 60.125 58.200 0.111 0.000 1.038 101 S CB -0.657 62.592 63.200 0.082 0.000 0.872 101 S HN 0.553 nan 8.310 nan 0.000 0.456 102 E N 0.919 121.155 120.200 0.059 0.000 2.028 102 E HA -0.023 4.328 4.350 0.001 0.000 0.190 102 E C 2.298 178.920 176.600 0.037 0.000 0.984 102 E CA 1.115 57.537 56.400 0.036 0.000 0.800 102 E CB -0.489 29.224 29.700 0.022 0.000 0.758 102 E HN 0.370 nan 8.360 nan 0.000 0.448 103 V N 1.940 121.870 119.914 0.027 0.000 2.324 103 V HA -0.324 3.797 4.120 0.001 0.000 0.250 103 V C 2.434 178.564 176.094 0.060 0.000 1.060 103 V CA 1.977 64.296 62.300 0.032 0.000 1.042 103 V CB -0.809 31.010 31.823 -0.007 0.000 0.650 103 V HN 0.330 nan 8.190 nan 0.000 0.450 104 A N -0.164 122.700 122.820 0.073 0.000 1.908 104 A HA -0.235 4.085 4.320 0.001 0.000 0.218 104 A C 2.464 180.076 177.584 0.047 0.000 1.181 104 A CA 2.438 54.516 52.037 0.068 0.000 0.627 104 A CB -0.715 18.332 19.000 0.080 0.000 0.818 104 A HN 0.575 nan 8.150 nan 0.000 0.445 105 S N 0.461 116.186 115.700 0.041 0.000 2.356 105 S HA -0.188 4.283 4.470 0.001 0.000 0.223 105 S C 1.856 176.475 174.600 0.031 0.000 1.032 105 S CA 1.251 59.465 58.200 0.024 0.000 1.005 105 S CB -0.697 62.513 63.200 0.016 0.000 0.867 105 S HN 0.707 nan 8.310 nan 0.000 0.449 106 N N 1.529 120.266 118.700 0.062 0.000 2.018 106 N HA -0.117 4.623 4.740 0.001 0.000 0.196 106 N C 1.786 177.424 175.510 0.212 0.000 1.043 106 N CA 1.546 54.670 53.050 0.124 0.000 0.856 106 N CB -0.450 38.132 38.487 0.158 0.000 1.042 106 N HN 0.291 nan 8.380 nan 0.000 0.423 107 L N 0.906 122.227 121.223 0.162 0.000 2.013 107 L HA -0.200 4.140 4.340 0.001 0.000 0.212 107 L C 2.564 179.522 176.870 0.145 0.000 1.073 107 L CA 1.350 56.283 54.840 0.155 0.000 0.753 107 L CB -0.594 41.505 42.059 0.066 0.000 0.890 107 L HN 0.213 nan 8.230 nan 0.000 0.432 108 A N -0.315 122.544 122.820 0.065 0.000 2.066 108 A HA -0.143 4.177 4.320 0.001 0.000 0.218 108 A C 2.212 179.789 177.584 -0.010 0.000 1.157 108 A CA 1.143 53.188 52.037 0.012 0.000 0.670 108 A CB -0.280 18.714 19.000 -0.010 0.000 0.804 108 A HN 0.346 nan 8.150 nan 0.000 0.453 109 K N -1.366 119.004 120.400 -0.050 0.000 2.439 109 K HA -0.010 4.310 4.320 0.001 0.000 0.197 109 K C -0.699 175.754 176.600 -0.246 0.000 1.041 109 K CA 0.334 56.513 56.287 -0.180 0.000 0.970 109 K CB -0.074 32.248 32.500 -0.295 0.000 0.773 109 K HN 0.593 nan 8.250 nan 0.000 0.479 110 Y N 0.792 121.104 120.300 0.020 0.000 2.327 110 Y HA 0.114 4.665 4.550 0.002 0.000 0.336 110 Y C -1.693 174.201 175.900 -0.011 0.000 1.035 110 Y CA -2.599 55.530 58.100 0.048 0.000 1.165 110 Y CB 1.081 39.599 38.460 0.097 0.000 1.181 110 Y HN -0.051 nan 8.280 nan 0.000 0.494 111 P HA -0.093 nan 4.420 nan 0.000 0.226 111 P C 0.744 178.027 177.300 -0.029 0.000 1.153 111 P CA 1.045 64.163 63.100 0.032 0.000 0.777 111 P CB 0.456 32.180 31.700 0.040 0.000 0.794 112 E N -0.463 119.747 120.200 0.017 0.000 2.106 112 E HA -0.065 4.286 4.350 0.001 0.000 0.192 112 E C 0.414 176.870 176.600 -0.241 0.000 0.984 112 E CA 0.710 57.027 56.400 -0.137 0.000 0.806 112 E CB -0.667 28.912 29.700 -0.201 0.000 0.750 112 E HN 0.224 nan 8.360 nan 0.000 0.458 113 I N 0.568 121.029 120.570 -0.181 0.000 2.308 113 I HA -0.014 4.157 4.170 0.001 0.000 0.293 113 I C 0.890 176.927 176.117 -0.132 0.000 1.078 113 I CA 0.217 61.410 61.300 -0.177 0.000 1.292 113 I CB 1.220 39.147 38.000 -0.121 0.000 1.423 113 I HN -0.159 nan 8.210 nan 0.000 0.493 114 V N 5.547 125.365 119.914 -0.160 0.000 3.565 114 V HA 0.229 4.349 4.120 0.001 0.000 0.260 114 V C 0.551 176.563 176.094 -0.138 0.000 1.231 114 V CA 0.806 63.022 62.300 -0.140 0.000 1.100 114 V CB -0.084 31.647 31.823 -0.153 0.000 0.807 114 V HN 0.732 nan 8.190 nan 0.000 0.454 115 E N -0.964 119.140 120.200 -0.160 0.000 2.331 115 E HA 0.603 4.954 4.350 0.001 0.000 0.275 115 E C -1.722 174.715 176.600 -0.272 0.000 0.895 115 E CA -0.355 55.892 56.400 -0.255 0.000 0.753 115 E CB 3.071 32.687 29.700 -0.142 0.000 1.216 115 E HN -0.046 nan 8.360 nan 0.000 0.434 116 V N 2.759 122.416 119.914 -0.429 0.000 2.569 116 V HA 0.442 4.563 4.120 0.001 0.000 0.301 116 V C -1.477 174.401 176.094 -0.361 0.000 1.044 116 V CA -0.835 61.312 62.300 -0.254 0.000 0.874 116 V CB 0.877 32.632 31.823 -0.114 0.000 1.002 116 V HN 0.608 nan 8.190 nan 0.000 0.424 117 Y N 1.410 121.742 120.300 0.054 0.000 2.512 117 Y HA 0.575 5.125 4.550 0.001 0.000 0.348 117 Y C 0.093 176.025 175.900 0.053 0.000 0.990 117 Y CA -0.777 57.349 58.100 0.043 0.000 1.033 117 Y CB 2.243 40.725 38.460 0.037 0.000 1.259 117 Y HN 0.608 nan 8.280 nan 0.000 0.461 118 E N 1.601 121.919 120.200 0.197 0.000 2.197 118 E HA 0.471 4.822 4.350 0.001 0.000 0.281 118 E C -0.907 175.751 176.600 0.097 0.000 0.995 118 E CA -0.423 56.048 56.400 0.120 0.000 0.808 118 E CB 0.950 30.666 29.700 0.026 0.000 1.093 118 E HN 0.666 nan 8.360 nan 0.000 0.394 119 T N 0.207 114.817 114.554 0.093 0.000 2.906 119 T HA 0.459 4.810 4.350 0.001 0.000 0.295 119 T C 0.129 174.861 174.700 0.054 0.000 1.061 119 T CA -0.981 61.156 62.100 0.061 0.000 1.000 119 T CB 1.422 70.327 68.868 0.062 0.000 1.103 119 T HN 0.410 nan 8.240 nan 0.000 0.486 120 T N -0.604 113.967 114.554 0.029 0.000 2.860 120 T HA 0.652 5.002 4.350 0.001 0.000 0.299 120 T C 0.969 175.700 174.700 0.052 0.000 1.045 120 T CA 0.237 62.355 62.100 0.029 0.000 1.071 120 T CB 0.273 69.147 68.868 0.009 0.000 0.985 120 T HN 2.101 nan 8.240 nan 0.000 0.537 121 G N 1.343 110.174 108.800 0.052 0.000 2.409 121 G HA2 -0.092 3.869 3.960 0.001 0.000 0.421 121 G HA3 -0.092 3.869 3.960 0.001 0.000 0.421 121 G C 0.027 174.966 174.900 0.067 0.000 1.259 121 G CA 0.352 45.490 45.100 0.064 0.000 1.011 121 G HN 0.889 nan 8.290 nan 0.000 0.497 122 D N -1.053 119.381 120.400 0.057 0.000 2.110 122 D HA 0.068 4.708 4.640 0.001 0.000 0.202 122 D C 1.046 177.326 176.300 -0.033 0.000 0.975 122 D CA 1.057 55.040 54.000 -0.028 0.000 0.839 122 D CB -0.141 40.594 40.800 -0.108 0.000 0.996 122 D HN 0.453 nan 8.370 nan 0.000 0.464 123 Y N 0.723 121.055 120.300 0.053 0.000 2.480 123 Y HA 0.123 4.673 4.550 0.000 0.000 0.338 123 Y C 1.360 177.313 175.900 0.089 0.000 1.220 123 Y CA 0.451 58.594 58.100 0.071 0.000 1.430 123 Y CB 0.809 39.315 38.460 0.075 0.000 1.311 123 Y HN 0.052 nan 8.280 nan 0.000 0.575 124 D N 1.279 121.858 120.400 0.298 0.000 2.479 124 D HA 0.140 4.780 4.640 0.001 0.000 0.221 124 D C -0.120 176.330 176.300 0.251 0.000 1.104 124 D CA 0.702 54.862 54.000 0.267 0.000 0.849 124 D CB 0.704 41.724 40.800 0.366 0.000 1.072 124 D HN 0.465 nan 8.370 nan 0.000 0.502 125 M N 1.144 120.881 119.600 0.229 0.000 2.518 125 M HA 0.357 4.837 4.480 0.001 0.000 0.300 125 M C -1.093 175.303 176.300 0.160 0.000 1.175 125 M CA -0.791 54.624 55.300 0.193 0.000 0.890 125 M CB 3.696 36.404 32.600 0.181 0.000 1.710 125 M HN -0.388 nan 8.290 nan 0.000 0.453 126 V N 2.812 122.836 119.914 0.184 0.000 2.459 126 V HA 0.599 4.720 4.120 0.001 0.000 0.295 126 V C -0.580 175.659 176.094 0.241 0.000 1.029 126 V CA -0.752 61.661 62.300 0.188 0.000 0.874 126 V CB 1.888 33.811 31.823 0.166 0.000 0.985 126 V HN 0.629 nan 8.190 nan 0.000 0.438 127 V N 4.433 124.469 119.914 0.205 0.000 2.540 127 V HA 0.463 4.583 4.120 0.001 0.000 0.302 127 V C -0.111 176.029 176.094 0.077 0.000 1.035 127 V CA -0.911 61.455 62.300 0.110 0.000 0.873 127 V CB 1.881 33.711 31.823 0.010 0.000 0.992 127 V HN 0.866 nan 8.190 nan 0.000 0.428 128 K N 5.757 126.128 120.400 -0.049 0.000 2.281 128 K HA 0.518 4.839 4.320 0.001 0.000 0.272 128 K C -1.237 175.179 176.600 -0.306 0.000 1.048 128 K CA -0.446 55.632 56.287 -0.348 0.000 0.898 128 K CB 1.022 33.322 32.500 -0.333 0.000 1.128 128 K HN 0.599 nan 8.250 nan 0.000 0.460 129 I N 4.604 124.964 120.570 -0.351 0.000 2.474 129 I HA 0.395 4.566 4.170 0.001 0.000 0.294 129 I C -1.159 174.783 176.117 -0.292 0.000 1.005 129 I CA -0.869 60.228 61.300 -0.340 0.000 1.113 129 I CB 1.571 39.325 38.000 -0.411 0.000 1.289 129 I HN 0.752 nan 8.210 nan 0.000 0.436 130 R N 5.115 125.460 120.500 -0.259 0.000 2.387 130 R HA 0.542 4.883 4.340 0.001 0.000 0.314 130 R C -0.303 176.025 176.300 0.046 0.000 0.958 130 R CA -0.523 55.491 56.100 -0.142 0.000 0.846 130 R CB 1.943 32.110 30.300 -0.223 0.000 1.147 130 R HN 0.771 nan 8.270 nan 0.000 0.447 131 T N -1.601 113.067 114.554 0.190 0.000 2.888 131 T HA 0.361 4.712 4.350 0.001 0.000 0.288 131 T C 0.665 175.514 174.700 0.248 0.000 1.063 131 T CA -0.969 61.325 62.100 0.323 0.000 1.010 131 T CB 2.168 71.186 68.868 0.249 0.000 1.214 131 T HN 0.394 nan 8.240 nan 0.000 0.533 132 K N 0.298 120.729 120.400 0.052 0.000 2.242 132 K HA 0.222 4.542 4.320 0.001 0.000 0.200 132 K C -0.164 176.413 176.600 -0.038 0.000 1.050 132 K CA 0.589 56.810 56.287 -0.108 0.000 0.981 132 K CB 0.045 32.392 32.500 -0.255 0.000 0.795 132 K HN 0.794 nan 8.250 nan 0.000 0.477 133 N N -2.685 116.014 118.700 -0.003 0.000 2.745 133 N HA 0.020 4.760 4.740 0.001 0.000 0.256 133 N C -0.033 175.487 175.510 0.017 0.000 1.268 133 N CA -0.567 52.482 53.050 -0.002 0.000 0.887 133 N CB 1.296 39.771 38.487 -0.019 0.000 1.575 133 N HN -0.214 nan 8.380 nan 0.000 0.496 134 S N -0.929 114.778 115.700 0.012 0.000 2.465 134 S HA -0.261 4.209 4.470 0.001 0.000 0.241 134 S C 1.260 175.871 174.600 0.018 0.000 1.000 134 S CA 1.329 59.540 58.200 0.018 0.000 0.964 134 S CB -0.432 62.775 63.200 0.010 0.000 0.763 134 S HN 0.755 nan 8.310 nan 0.000 0.512 135 E N 1.422 121.625 120.200 0.005 0.000 2.106 135 E HA -0.176 4.174 4.350 0.001 0.000 0.192 135 E C 1.880 178.474 176.600 -0.011 0.000 0.984 135 E CA 1.158 57.554 56.400 -0.007 0.000 0.806 135 E CB -0.073 29.616 29.700 -0.018 0.000 0.750 135 E HN 0.692 nan 8.360 nan 0.000 0.458 136 E N -0.080 120.122 120.200 0.002 0.000 2.216 136 E HA -0.113 4.238 4.350 0.001 0.000 0.192 136 E C 1.916 178.576 176.600 0.100 0.000 0.988 136 E CA 0.268 56.662 56.400 -0.010 0.000 0.834 136 E CB 0.080 29.785 29.700 0.008 0.000 0.772 136 E HN 0.178 nan 8.360 nan 0.000 0.479 137 L N 2.142 123.456 121.223 0.151 0.000 1.994 137 L HA -0.236 4.105 4.340 0.001 0.000 0.208 137 L C 1.883 178.827 176.870 0.124 0.000 1.071 137 L CA 2.148 57.099 54.840 0.185 0.000 0.745 137 L CB -0.701 41.411 42.059 0.089 0.000 0.892 137 L HN 0.225 nan 8.230 nan 0.000 0.431 138 N N -1.635 117.098 118.700 0.055 0.000 2.149 138 N HA -0.257 4.483 4.740 0.001 0.000 0.188 138 N C 1.286 176.804 175.510 0.013 0.000 1.019 138 N CA 1.538 54.606 53.050 0.030 0.000 0.857 138 N CB -0.533 37.962 38.487 0.013 0.000 0.997 138 N HN 0.449 nan 8.380 nan 0.000 0.426 139 N N 0.334 119.019 118.700 -0.025 0.000 2.250 139 N HA -0.042 4.699 4.740 0.001 0.000 0.181 139 N C 1.493 176.942 175.510 -0.103 0.000 1.017 139 N CA 0.712 53.710 53.050 -0.086 0.000 0.866 139 N CB -0.596 37.800 38.487 -0.151 0.000 0.985 139 N HN 0.282 nan 8.380 nan 0.000 0.429 140 F N 1.869 121.767 119.950 -0.087 0.000 2.025 140 F HA -0.162 4.365 4.527 0.001 0.000 0.297 140 F C 2.325 178.056 175.800 -0.115 0.000 1.132 140 F CA 0.904 58.820 58.000 -0.141 0.000 1.191 140 F CB -0.438 38.477 39.000 -0.141 0.000 0.963 140 F HN -0.067 nan 8.300 nan 0.000 0.481 141 L N -0.261 121.051 121.223 0.149 0.000 2.103 141 L HA -0.318 4.023 4.340 0.001 0.000 0.215 141 L C 1.943 178.840 176.870 0.046 0.000 1.080 141 L CA 1.324 56.205 54.840 0.068 0.000 0.764 141 L CB -0.765 41.324 42.059 0.049 0.000 0.890 141 L HN 0.230 nan 8.230 nan 0.000 0.435 142 D N -0.116 120.303 120.400 0.031 0.000 2.103 142 D HA -0.114 4.526 4.640 0.001 0.000 0.199 142 D C 2.435 178.743 176.300 0.014 0.000 0.978 142 D CA 0.989 54.999 54.000 0.016 0.000 0.829 142 D CB -0.244 40.556 40.800 0.001 0.000 0.981 142 D HN 0.268 nan 8.370 nan 0.000 0.464 143 L N 0.610 121.833 121.223 0.000 0.000 2.012 143 L HA -0.172 4.168 4.340 0.001 0.000 0.210 143 L C 2.598 179.483 176.870 0.026 0.000 1.073 143 L CA 0.868 55.710 54.840 0.003 0.000 0.748 143 L CB -0.372 41.664 42.059 -0.040 0.000 0.891 143 L HN 0.020 nan 8.230 nan 0.000 0.431 144 I N -0.240 120.346 120.570 0.027 0.000 2.142 144 I HA -0.237 3.934 4.170 0.001 0.000 0.240 144 I C 2.665 178.805 176.117 0.038 0.000 1.078 144 I CA 1.553 62.872 61.300 0.031 0.000 1.343 144 I CB -0.895 37.115 38.000 0.018 0.000 1.046 144 I HN 0.283 nan 8.210 nan 0.000 0.405 145 G N -0.023 108.800 108.800 0.038 0.000 2.503 145 G HA2 -0.260 3.701 3.960 0.001 0.000 0.221 145 G HA3 -0.260 3.701 3.960 0.001 0.000 0.221 145 G C 1.515 176.435 174.900 0.034 0.000 1.131 145 G CA 1.259 46.383 45.100 0.041 0.000 0.756 145 G HN 0.453 nan 8.290 nan 0.000 0.572 146 S N 0.172 115.890 115.700 0.031 0.000 2.605 146 S HA 0.300 4.770 4.470 0.001 0.000 0.217 146 S C 0.673 175.293 174.600 0.033 0.000 0.958 146 S CA -0.462 57.755 58.200 0.028 0.000 0.919 146 S CB 0.135 63.349 63.200 0.024 0.000 0.780 146 S HN 0.312 nan 8.310 nan 0.000 0.507 147 I N 4.499 125.094 120.570 0.040 0.000 2.581 147 I HA 0.091 4.261 4.170 0.001 0.000 0.285 147 I C -2.136 173.996 176.117 0.025 0.000 1.129 147 I CA -2.001 59.326 61.300 0.045 0.000 1.397 147 I CB 0.291 38.326 38.000 0.058 0.000 1.399 147 I HN -0.062 nan 8.210 nan 0.000 0.537 148 P HA 0.002 nan 4.420 nan 0.000 0.258 148 P C 0.730 178.025 177.300 -0.008 0.000 1.187 148 P CA 0.595 63.700 63.100 0.007 0.000 0.767 148 P CB 0.574 32.280 31.700 0.009 0.000 0.770 149 G N 1.911 110.700 108.800 -0.020 0.000 2.184 149 G HA2 -0.167 3.794 3.960 0.001 0.000 0.206 149 G HA3 -0.167 3.794 3.960 0.001 0.000 0.206 149 G C -0.191 174.673 174.900 -0.059 0.000 0.995 149 G CA -0.412 44.658 45.100 -0.050 0.000 0.651 149 G HN 0.487 nan 8.290 nan 0.000 0.511 150 V N 1.695 121.595 119.914 -0.023 0.000 2.320 150 V HA 0.300 4.421 4.120 0.001 0.000 0.265 150 V C 1.166 177.265 176.094 0.008 0.000 1.048 150 V CA 0.069 62.367 62.300 -0.003 0.000 0.865 150 V CB 1.067 32.904 31.823 0.023 0.000 1.043 150 V HN 0.447 nan 8.190 nan 0.000 0.474 151 E N 3.436 123.636 120.200 -0.000 0.000 2.511 151 E HA 0.328 4.678 4.350 0.001 0.000 0.196 151 E C 0.953 177.566 176.600 0.023 0.000 1.066 151 E CA 0.406 56.806 56.400 -0.001 0.000 0.871 151 E CB 0.470 30.156 29.700 -0.024 0.000 0.863 151 E HN 0.878 nan 8.360 nan 0.000 0.520 152 G N 0.294 109.133 108.800 0.065 0.000 2.339 152 G HA2 0.215 4.176 3.960 0.001 0.000 0.302 152 G HA3 0.215 4.176 3.960 0.001 0.000 0.302 152 G C -0.863 174.164 174.900 0.211 0.000 1.425 152 G CA -0.455 44.715 45.100 0.117 0.000 0.899 152 G HN 0.031 nan 8.290 nan 0.000 0.619 153 T N -2.239 112.463 114.554 0.247 0.000 2.868 153 T HA 0.736 5.086 4.350 0.001 0.000 0.306 153 T C -1.395 173.458 174.700 0.255 0.000 1.224 153 T CA -0.745 61.492 62.100 0.229 0.000 1.012 153 T CB 2.334 71.272 68.868 0.116 0.000 1.221 153 T HN 1.817 nan 8.240 nan 0.000 0.499 154 H N 0.052 119.100 119.070 -0.037 0.000 2.934 154 H HA 0.589 5.146 4.556 0.001 0.000 0.340 154 H C -1.291 173.981 175.328 -0.093 0.000 1.008 154 H CA -0.224 55.771 56.048 -0.088 0.000 1.317 154 H CB 1.738 31.366 29.762 -0.225 0.000 1.670 154 H HN 0.811 nan 8.280 nan 0.000 0.516 155 T N 6.755 121.100 114.554 -0.350 0.000 2.758 155 T HA 0.381 4.732 4.350 0.001 0.000 0.285 155 T C 0.209 174.701 174.700 -0.348 0.000 0.981 155 T CA -0.648 61.292 62.100 -0.266 0.000 0.965 155 T CB 0.368 69.183 68.868 -0.088 0.000 0.927 155 T HN 0.528 nan 8.240 nan 0.000 0.448 156 M N 4.177 123.631 119.600 -0.244 0.000 2.023 156 M HA 0.402 4.882 4.480 0.001 0.000 0.325 156 M C -0.942 175.349 176.300 -0.014 0.000 0.963 156 M CA -0.762 54.459 55.300 -0.131 0.000 0.928 156 M CB 0.845 33.384 32.600 -0.102 0.000 1.429 156 M HN 0.412 nan 8.290 nan 0.000 0.404 157 I N 2.890 123.447 120.570 -0.022 0.000 2.474 157 I HA 0.154 4.325 4.170 0.001 0.000 0.287 157 I C 0.086 176.207 176.117 0.007 0.000 1.048 157 I CA -0.116 61.175 61.300 -0.014 0.000 1.383 157 I CB 1.184 39.173 38.000 -0.018 0.000 1.412 157 I HN 0.287 nan 8.210 nan 0.000 0.531 158 V N 7.533 127.446 119.914 -0.001 0.000 2.530 158 V HA 0.131 4.251 4.120 0.001 0.000 0.282 158 V C 0.954 177.036 176.094 -0.020 0.000 1.048 158 V CA 0.076 62.381 62.300 0.007 0.000 0.997 158 V CB 1.190 33.015 31.823 0.003 0.000 0.987 158 V HN 0.649 nan 8.190 nan 0.000 0.477 159 L N 3.431 124.637 121.223 -0.030 0.000 2.577 159 L HA 0.378 4.719 4.340 0.001 0.000 0.225 159 L C 0.818 177.638 176.870 -0.082 0.000 1.053 159 L CA 0.375 55.189 54.840 -0.042 0.000 0.866 159 L CB 0.406 42.449 42.059 -0.026 0.000 1.132 159 L HN 0.491 nan 8.230 nan 0.000 0.486 160 K N -0.265 120.047 120.400 -0.146 0.000 2.513 160 K HA 0.325 4.646 4.320 0.001 0.000 0.251 160 K C -1.028 175.382 176.600 -0.317 0.000 0.939 160 K CA -0.284 55.843 56.287 -0.266 0.000 0.793 160 K CB 2.260 34.513 32.500 -0.412 0.000 1.241 160 K HN -0.327 nan 8.250 nan 0.000 0.431 161 T N 2.951 117.380 114.554 -0.209 0.000 3.281 161 T HA 0.152 4.503 4.350 0.001 0.000 0.359 161 T C 0.710 175.373 174.700 -0.062 0.000 1.459 161 T CA -0.163 61.876 62.100 -0.102 0.000 1.114 161 T CB -0.145 68.699 68.868 -0.040 0.000 1.162 161 T HN 0.569 nan 8.240 nan 0.000 0.665 162 H N 1.729 120.813 119.070 0.023 0.000 2.421 162 H HA 0.105 4.662 4.556 0.001 0.000 0.298 162 H C 1.101 176.439 175.328 0.015 0.000 1.087 162 H CA 0.828 56.886 56.048 0.017 0.000 1.330 162 H CB 0.425 30.196 29.762 0.014 0.000 1.388 162 H HN 0.280 nan 8.280 nan 0.000 0.526 163 K N 0.082 120.564 120.400 0.136 0.000 2.557 163 K HA 0.110 4.431 4.320 0.001 0.000 0.257 163 K C -1.804 174.833 176.600 0.061 0.000 0.933 163 K CA -0.632 55.704 56.287 0.081 0.000 0.820 163 K CB 1.959 34.499 32.500 0.067 0.000 1.330 163 K HN 0.235 nan 8.250 nan 0.000 0.432 164 E N 2.767 122.994 120.200 0.045 0.000 2.349 164 E HA 0.277 4.627 4.350 0.001 0.000 0.290 164 E C -1.977 174.640 176.600 0.028 0.000 0.901 164 E CA -0.583 55.840 56.400 0.039 0.000 0.800 164 E CB 2.189 31.911 29.700 0.036 0.000 1.303 164 E HN 0.445 nan 8.360 nan 0.000 0.397 165 T N 1.137 115.707 114.554 0.027 0.000 2.883 165 T HA 0.372 4.722 4.350 0.001 0.000 0.301 165 T C 0.512 175.223 174.700 0.018 0.000 1.158 165 T CA 0.172 62.283 62.100 0.019 0.000 1.007 165 T CB 1.782 70.659 68.868 0.015 0.000 1.186 165 T HN 0.560 nan 8.240 nan 0.000 0.499 166 T N -0.301 114.260 114.554 0.011 0.000 3.060 166 T HA 0.355 4.706 4.350 0.001 0.000 0.249 166 T C 0.376 175.075 174.700 -0.001 0.000 1.079 166 T CA -0.066 62.038 62.100 0.006 0.000 1.013 166 T CB -0.104 68.763 68.868 -0.001 0.000 0.975 166 T HN 0.596 nan 8.240 nan 0.000 0.518 167 E N 1.517 121.717 120.200 -0.000 0.000 2.316 167 E HA 0.402 4.752 4.350 0.001 0.000 0.275 167 E C -0.584 176.012 176.600 -0.006 0.000 1.029 167 E CA -0.308 56.089 56.400 -0.005 0.000 0.871 167 E CB 0.909 30.608 29.700 -0.001 0.000 1.022 167 E HN 0.455 nan 8.360 nan 0.000 0.418 168 L N 5.152 126.368 121.223 -0.011 0.000 2.325 168 L HA 0.426 4.766 4.340 0.001 0.000 0.279 168 L C -2.002 174.862 176.870 -0.010 0.000 1.054 168 L CA -2.275 52.558 54.840 -0.012 0.000 0.804 168 L CB 0.496 42.545 42.059 -0.016 0.000 1.200 168 L HN 0.339 nan 8.230 nan 0.000 0.436 169 P HA 0.391 nan 4.420 nan 0.000 0.274 169 P C -0.606 176.689 177.300 -0.008 0.000 1.237 169 P CA -0.210 62.885 63.100 -0.008 0.000 0.793 169 P CB 1.190 32.885 31.700 -0.008 0.000 0.977 170 I N 0.000 120.566 120.570 -0.007 0.000 2.984 170 I HA 0.000 4.171 4.170 0.001 0.000 0.288 170 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 170 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494