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 1ofo_1_A DATA FIRST_RESID 22 DATA SEQUENCE DVRILGYDPL ASPALLQVQI PATPTSLETA KRGRREAIDI ITGKDDRVLV DATA SEQUENCE IVGPCSIHDL EAAQEYALRL KKLSDELKGD LSIIMRAYLE KPRTTVGWKG DATA SEQUENCE LINDPDVNNT FNINKGLQSA RQLFVNLTNI GLPIGSEMLD TISPQYLADL DATA SEQUENCE VSFGAIGART TESQLHRELA SGLSFPVGFK NGTDGTLNVA VDACQAAAHS DATA SEQUENCE HHFMGVTKHG VAAITTTKGN EHCFVILRGG KKGTNYDAKS VAEAKAQLPA DATA SEQUENCE GSNGLMIDYS HGNSNKDFRN QPKVNDVVCE QIANGENAIT GVMIESNINE DATA SEQUENCE GNQGIPXXXX AGLKYGVSIT DACIGWETTE DVLRKLAAAV RQRREVNK 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.288 176.300 -0.020 0.000 2.045 22 D CA 0.000 54.002 54.000 0.004 0.000 0.868 22 D CB 0.000 40.812 40.800 0.019 0.000 0.688 23 V N 0.057 119.962 119.914 -0.015 0.000 2.469 23 V HA -0.097 4.024 4.120 0.001 0.000 0.251 23 V C 2.332 178.406 176.094 -0.034 0.000 1.064 23 V CA 2.064 64.352 62.300 -0.021 0.000 1.066 23 V CB -0.216 31.599 31.823 -0.013 0.000 0.667 23 V HN 0.593 nan 8.190 nan 0.000 0.461 24 R N -1.003 119.473 120.500 -0.040 0.000 2.472 24 R HA 0.254 4.594 4.340 0.001 0.000 0.279 24 R C -0.279 175.972 176.300 -0.082 0.000 0.953 24 R CA -0.228 55.841 56.100 -0.052 0.000 1.088 24 R CB 0.596 30.873 30.300 -0.039 0.000 1.197 24 R HN 0.280 nan 8.270 nan 0.000 0.536 25 I N 2.165 122.672 120.570 -0.105 0.000 2.301 25 I HA 0.043 4.213 4.170 0.001 0.000 0.292 25 I C 1.502 177.496 176.117 -0.205 0.000 1.046 25 I CA -0.024 61.159 61.300 -0.195 0.000 1.282 25 I CB 0.975 38.823 38.000 -0.254 0.000 1.409 25 I HN 0.091 nan 8.210 nan 0.000 0.484 26 L N 5.537 126.641 121.223 -0.198 0.000 2.027 26 L HA 0.061 4.402 4.340 0.001 0.000 0.206 26 L C 1.226 177.982 176.870 -0.189 0.000 1.074 26 L CA 0.984 55.730 54.840 -0.157 0.000 0.745 26 L CB -0.233 41.751 42.059 -0.125 0.000 0.898 26 L HN 0.818 nan 8.230 nan 0.000 0.433 27 G N -2.863 105.760 108.800 -0.296 0.000 2.340 27 G HA2 0.361 4.322 3.960 0.001 0.000 0.299 27 G HA3 0.361 4.322 3.960 0.001 0.000 0.299 27 G C -2.161 172.447 174.900 -0.486 0.000 1.291 27 G CA -0.686 44.212 45.100 -0.336 0.000 0.841 27 G HN -0.150 nan 8.290 nan 0.000 0.500 28 Y N 0.115 120.408 120.300 -0.011 0.000 2.462 28 Y HA 0.586 5.137 4.550 0.001 0.000 0.346 28 Y C -0.462 175.435 175.900 -0.005 0.000 0.976 28 Y CA -0.829 57.266 58.100 -0.010 0.000 1.044 28 Y CB 2.675 41.132 38.460 -0.006 0.000 1.230 28 Y HN 0.303 nan 8.280 nan 0.000 0.455 29 D N 3.233 123.728 120.400 0.158 0.000 2.457 29 D HA 0.340 4.981 4.640 0.001 0.000 0.240 29 D C -2.450 173.897 176.300 0.079 0.000 1.041 29 D CA -1.302 52.752 54.000 0.090 0.000 0.861 29 D CB 1.973 42.808 40.800 0.057 0.000 1.394 29 D HN 0.323 nan 8.370 nan 0.000 0.473 30 P HA 0.251 nan 4.420 nan 0.000 0.271 30 P C -0.877 176.443 177.300 0.034 0.000 1.218 30 P CA -0.552 62.571 63.100 0.038 0.000 0.780 30 P CB 0.898 32.614 31.700 0.026 0.000 0.901 31 L N 1.939 123.184 121.223 0.035 0.000 2.381 31 L HA 0.630 4.970 4.340 0.001 0.000 0.274 31 L C -0.289 176.619 176.870 0.063 0.000 0.988 31 L CA -0.883 53.984 54.840 0.045 0.000 0.824 31 L CB 1.504 43.598 42.059 0.059 0.000 1.263 31 L HN 0.580 nan 8.230 nan 0.000 0.410 32 A N 3.314 126.176 122.820 0.069 0.000 2.531 32 A HA 0.449 4.770 4.320 0.001 0.000 0.236 32 A C 0.572 178.264 177.584 0.179 0.000 1.062 32 A CA 0.492 52.583 52.037 0.089 0.000 0.760 32 A CB -0.300 18.753 19.000 0.087 0.000 0.995 32 A HN 0.997 nan 8.150 nan 0.000 0.501 33 S N 2.573 118.305 115.700 0.054 0.000 2.600 33 S HA 0.306 4.776 4.470 0.001 0.000 0.265 33 S C -1.867 172.659 174.600 -0.124 0.000 1.325 33 S CA -0.622 57.553 58.200 -0.042 0.000 1.002 33 S CB 0.381 63.476 63.200 -0.175 0.000 0.921 33 S HN 0.459 nan 8.310 nan 0.000 0.554 34 P HA -0.085 nan 4.420 nan 0.000 0.216 34 P C 1.585 178.762 177.300 -0.205 0.000 1.153 34 P CA 2.050 64.742 63.100 -0.681 0.000 0.858 34 P CB -0.261 31.008 31.700 -0.718 0.000 0.789 35 A N -1.015 121.727 122.820 -0.130 0.000 1.930 35 A HA -0.165 4.156 4.320 0.001 0.000 0.217 35 A C 2.136 179.704 177.584 -0.026 0.000 1.175 35 A CA 1.364 53.384 52.037 -0.028 0.000 0.627 35 A CB -1.601 17.445 19.000 0.078 0.000 0.815 35 A HN 0.152 nan 8.150 nan 0.000 0.443 36 L N -0.552 120.638 121.223 -0.055 0.000 2.027 36 L HA -0.037 4.304 4.340 0.001 0.000 0.206 36 L C 2.228 179.111 176.870 0.022 0.000 1.074 36 L CA 1.484 56.310 54.840 -0.022 0.000 0.745 36 L CB -0.381 41.657 42.059 -0.034 0.000 0.898 36 L HN 0.396 nan 8.230 nan 0.000 0.433 37 L N -0.883 120.377 121.223 0.061 0.000 2.083 37 L HA -0.257 4.084 4.340 0.001 0.000 0.209 37 L C 2.543 179.453 176.870 0.066 0.000 1.083 37 L CA 1.609 56.507 54.840 0.095 0.000 0.752 37 L CB -0.298 41.892 42.059 0.219 0.000 0.899 37 L HN 0.491 nan 8.230 nan 0.000 0.433 38 Q N -1.261 118.569 119.800 0.049 0.000 2.170 38 Q HA -0.190 4.151 4.340 0.001 0.000 0.203 38 Q C 2.140 178.161 176.000 0.035 0.000 0.976 38 Q CA 1.363 57.191 55.803 0.041 0.000 0.858 38 Q CB 0.038 28.792 28.738 0.026 0.000 0.907 38 Q HN 0.388 nan 8.270 nan 0.000 0.433 39 V N 0.593 120.524 119.914 0.029 0.000 2.488 39 V HA -0.228 3.892 4.120 0.001 0.000 0.246 39 V C 1.974 178.084 176.094 0.025 0.000 1.046 39 V CA 1.608 63.923 62.300 0.026 0.000 1.053 39 V CB -0.330 31.506 31.823 0.022 0.000 0.679 39 V HN 0.357 nan 8.190 nan 0.000 0.458 40 Q N -0.453 119.363 119.800 0.027 0.000 2.119 40 Q HA 0.063 4.403 4.340 0.001 0.000 0.201 40 Q C 0.549 176.565 176.000 0.027 0.000 0.972 40 Q CA 1.051 56.868 55.803 0.025 0.000 0.847 40 Q CB 0.169 28.922 28.738 0.025 0.000 0.903 40 Q HN 0.519 nan 8.270 nan 0.000 0.433 41 I N 1.672 122.262 120.570 0.033 0.000 2.750 41 I HA 0.260 4.431 4.170 0.001 0.000 0.279 41 I C -2.463 173.679 176.117 0.041 0.000 1.206 41 I CA -2.178 59.143 61.300 0.035 0.000 1.101 41 I CB 1.243 39.264 38.000 0.035 0.000 1.431 41 I HN -0.155 nan 8.210 nan 0.000 0.551 42 P HA 0.175 nan 4.420 nan 0.000 0.271 42 P C -0.169 177.157 177.300 0.044 0.000 1.218 42 P CA -0.241 62.882 63.100 0.038 0.000 0.780 42 P CB 0.831 32.550 31.700 0.031 0.000 0.901 43 A N 2.254 125.103 122.820 0.048 0.000 2.388 43 A HA 0.468 4.788 4.320 0.001 0.000 0.257 43 A C 0.676 178.283 177.584 0.039 0.000 1.095 43 A CA -0.062 52.006 52.037 0.051 0.000 0.791 43 A CB -0.546 18.488 19.000 0.056 0.000 1.029 43 A HN 0.630 nan 8.150 nan 0.000 0.489 44 T N 0.583 115.159 114.554 0.037 0.000 2.868 44 T HA 0.369 4.720 4.350 0.001 0.000 0.292 44 T C -1.859 172.856 174.700 0.026 0.000 1.028 44 T CA -1.220 60.897 62.100 0.028 0.000 1.059 44 T CB 0.531 69.414 68.868 0.025 0.000 0.991 44 T HN 0.344 nan 8.240 nan 0.000 0.531 45 P HA -0.093 nan 4.420 nan 0.000 0.216 45 P C 1.636 178.948 177.300 0.019 0.000 1.150 45 P CA 1.184 64.296 63.100 0.020 0.000 0.843 45 P CB -0.275 31.435 31.700 0.017 0.000 0.787 46 T N -1.104 113.461 114.554 0.017 0.000 2.746 46 T HA -0.111 4.240 4.350 0.001 0.000 0.267 46 T C 1.997 176.707 174.700 0.016 0.000 1.039 46 T CA 1.694 63.803 62.100 0.015 0.000 1.142 46 T CB -0.847 68.028 68.868 0.012 0.000 0.866 46 T HN 0.103 nan 8.240 nan 0.000 0.444 47 S N 1.121 116.834 115.700 0.022 0.000 2.359 47 S HA -0.057 4.413 4.470 0.001 0.000 0.224 47 S C 1.935 176.549 174.600 0.024 0.000 1.035 47 S CA 0.826 59.041 58.200 0.025 0.000 1.018 47 S CB -0.381 62.843 63.200 0.039 0.000 0.876 47 S HN 0.176 nan 8.310 nan 0.000 0.448 48 L N 1.430 122.670 121.223 0.029 0.000 2.056 48 L HA 0.009 4.349 4.340 0.001 0.000 0.207 48 L C 2.482 179.368 176.870 0.026 0.000 1.078 48 L CA 1.653 56.512 54.840 0.032 0.000 0.749 48 L CB -1.444 40.635 42.059 0.034 0.000 0.901 48 L HN 0.261 nan 8.230 nan 0.000 0.433 49 E N -0.695 119.518 120.200 0.021 0.000 2.106 49 E HA -0.154 4.197 4.350 0.001 0.000 0.192 49 E C 2.074 178.682 176.600 0.014 0.000 0.984 49 E CA 1.601 58.012 56.400 0.018 0.000 0.806 49 E CB -0.074 29.635 29.700 0.015 0.000 0.750 49 E HN 0.352 nan 8.360 nan 0.000 0.458 50 T N 0.133 114.692 114.554 0.009 0.000 2.674 50 T HA -0.152 4.199 4.350 0.001 0.000 0.265 50 T C 1.795 176.493 174.700 -0.002 0.000 1.039 50 T CA 1.754 63.854 62.100 0.001 0.000 1.150 50 T CB -0.617 68.249 68.868 -0.004 0.000 0.864 50 T HN 0.365 nan 8.240 nan 0.000 0.427 51 A N 1.628 124.447 122.820 -0.002 0.000 1.883 51 A HA -0.193 4.128 4.320 0.001 0.000 0.217 51 A C 2.244 179.840 177.584 0.021 0.000 1.186 51 A CA 1.952 53.985 52.037 -0.007 0.000 0.624 51 A CB -0.523 18.477 19.000 -0.000 0.000 0.822 51 A HN 0.488 nan 8.150 nan 0.000 0.444 52 K N -1.005 119.414 120.400 0.033 0.000 2.057 52 K HA -0.159 4.161 4.320 0.001 0.000 0.207 52 K C 2.399 179.020 176.600 0.035 0.000 1.049 52 K CA 1.569 57.883 56.287 0.044 0.000 0.931 52 K CB -0.180 32.345 32.500 0.042 0.000 0.714 52 K HN 0.499 nan 8.250 nan 0.000 0.440 53 R N 0.545 121.058 120.500 0.021 0.000 2.073 53 R HA -0.122 4.218 4.340 0.001 0.000 0.234 53 R C 2.338 178.644 176.300 0.010 0.000 1.134 53 R CA 1.747 57.855 56.100 0.013 0.000 0.952 53 R CB -0.545 29.759 30.300 0.006 0.000 0.850 53 R HN 0.300 nan 8.270 nan 0.000 0.433 54 G N 0.578 109.382 108.800 0.008 0.000 2.440 54 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 54 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 54 G C 1.399 176.317 174.900 0.029 0.000 1.154 54 G CA 0.823 45.927 45.100 0.007 0.000 0.767 54 G HN 0.332 nan 8.290 nan 0.000 0.552 55 R N -0.124 120.408 120.500 0.052 0.000 2.070 55 R HA 0.032 4.372 4.340 0.001 0.000 0.233 55 R C 2.845 179.168 176.300 0.038 0.000 1.137 55 R CA 1.129 57.282 56.100 0.088 0.000 0.945 55 R CB -0.356 30.021 30.300 0.129 0.000 0.845 55 R HN 0.250 nan 8.270 nan 0.000 0.430 56 R N 0.896 121.411 120.500 0.024 0.000 2.112 56 R HA -0.201 4.140 4.340 0.001 0.000 0.242 56 R C 2.228 178.513 176.300 -0.024 0.000 1.137 56 R CA 1.936 58.035 56.100 -0.002 0.000 0.944 56 R CB -0.292 30.013 30.300 0.007 0.000 0.857 56 R HN 0.416 nan 8.270 nan 0.000 0.435 57 E N 0.072 120.261 120.200 -0.018 0.000 2.072 57 E HA -0.159 4.191 4.350 0.001 0.000 0.191 57 E C 2.066 178.635 176.600 -0.051 0.000 0.985 57 E CA 1.054 57.435 56.400 -0.032 0.000 0.801 57 E CB -0.105 29.579 29.700 -0.027 0.000 0.750 57 E HN 0.378 nan 8.360 nan 0.000 0.452 58 A N 1.321 124.118 122.820 -0.039 0.000 1.877 58 A HA -0.178 4.142 4.320 0.001 0.000 0.216 58 A C 2.192 179.719 177.584 -0.095 0.000 1.186 58 A CA 1.086 53.092 52.037 -0.052 0.000 0.620 58 A CB -0.626 18.395 19.000 0.035 0.000 0.822 58 A HN 0.126 nan 8.150 nan 0.000 0.443 59 I N 0.035 120.533 120.570 -0.120 0.000 2.127 59 I HA -0.288 3.882 4.170 0.001 0.000 0.241 59 I C 1.890 177.906 176.117 -0.169 0.000 1.075 59 I CA 1.742 62.887 61.300 -0.258 0.000 1.334 59 I CB -0.473 37.296 38.000 -0.386 0.000 1.040 59 I HN 0.247 nan 8.210 nan 0.000 0.405 60 D N 0.652 120.987 120.400 -0.108 0.000 2.178 60 D HA -0.128 4.512 4.640 0.001 0.000 0.201 60 D C 2.187 178.445 176.300 -0.071 0.000 0.980 60 D CA 1.290 55.248 54.000 -0.070 0.000 0.842 60 D CB -0.119 40.653 40.800 -0.047 0.000 0.948 60 D HN 0.367 nan 8.370 nan 0.000 0.472 61 I N 0.941 121.456 120.570 -0.092 0.000 2.235 61 I HA -0.151 4.019 4.170 0.001 0.000 0.241 61 I C 2.425 178.466 176.117 -0.125 0.000 1.085 61 I CA 0.606 61.844 61.300 -0.103 0.000 1.378 61 I CB -0.217 37.712 38.000 -0.118 0.000 1.076 61 I HN -0.006 nan 8.210 nan 0.000 0.415 62 I N -0.882 119.584 120.570 -0.173 0.000 2.614 62 I HA -0.137 4.034 4.170 0.001 0.000 0.258 62 I C 1.951 178.026 176.117 -0.070 0.000 1.189 62 I CA 1.569 62.751 61.300 -0.197 0.000 1.462 62 I CB -0.738 37.060 38.000 -0.337 0.000 1.092 62 I HN 0.231 nan 8.210 nan 0.000 0.442 63 T N -2.408 112.119 114.554 -0.044 0.000 3.122 63 T HA 0.483 4.833 4.350 0.001 0.000 0.250 63 T C 1.457 176.159 174.700 0.003 0.000 1.067 63 T CA 0.216 62.323 62.100 0.012 0.000 0.966 63 T CB 0.239 69.130 68.868 0.039 0.000 1.002 63 T HN 0.688 nan 8.240 nan 0.000 0.542 64 G N 1.867 110.656 108.800 -0.019 0.000 2.159 64 G HA2 -0.316 3.644 3.960 0.001 0.000 0.256 64 G HA3 -0.316 3.644 3.960 0.001 0.000 0.256 64 G C 0.800 175.693 174.900 -0.011 0.000 0.977 64 G CA 0.486 45.579 45.100 -0.013 0.000 0.652 64 G HN 0.565 nan 8.290 nan 0.000 0.531 65 K N -0.393 119.998 120.400 -0.014 0.000 2.228 65 K HA 0.098 4.418 4.320 0.001 0.000 0.202 65 K C 0.573 177.164 176.600 -0.016 0.000 1.051 65 K CA 0.985 57.265 56.287 -0.011 0.000 0.960 65 K CB 0.159 32.652 32.500 -0.011 0.000 0.743 65 K HN 0.397 nan 8.250 nan 0.000 0.458 66 D N 0.193 120.578 120.400 -0.025 0.000 2.646 66 D HA 0.014 4.655 4.640 0.001 0.000 0.245 66 D C -0.690 175.592 176.300 -0.029 0.000 1.099 66 D CA -0.743 53.241 54.000 -0.026 0.000 0.849 66 D CB 1.534 42.314 40.800 -0.033 0.000 1.448 66 D HN -0.013 nan 8.370 nan 0.000 0.489 67 D N 1.848 122.234 120.400 -0.023 0.000 2.325 67 D HA 0.043 4.683 4.640 0.001 0.000 0.225 67 D C 0.265 176.550 176.300 -0.025 0.000 1.096 67 D CA -0.169 53.818 54.000 -0.021 0.000 0.844 67 D CB 0.011 40.803 40.800 -0.013 0.000 0.925 67 D HN 0.139 nan 8.370 nan 0.000 0.513 68 R N -0.184 120.298 120.500 -0.031 0.000 2.707 68 R HA 0.461 4.802 4.340 0.001 0.000 0.270 68 R C -0.311 175.960 176.300 -0.048 0.000 1.083 68 R CA -0.616 55.463 56.100 -0.035 0.000 1.182 68 R CB 1.143 31.421 30.300 -0.037 0.000 1.084 68 R HN -0.060 nan 8.270 nan 0.000 0.528 69 V N 2.598 122.482 119.914 -0.050 0.000 2.472 69 V HA 0.163 4.283 4.120 0.001 0.000 0.290 69 V C -0.340 175.701 176.094 -0.089 0.000 1.037 69 V CA -0.765 61.495 62.300 -0.067 0.000 0.908 69 V CB 1.569 33.363 31.823 -0.048 0.000 0.985 69 V HN 0.418 nan 8.190 nan 0.000 0.454 70 L N 6.767 127.914 121.223 -0.126 0.000 2.319 70 L HA 0.533 4.873 4.340 0.001 0.000 0.280 70 L C -0.400 176.369 176.870 -0.168 0.000 1.099 70 L CA 0.541 55.289 54.840 -0.154 0.000 0.828 70 L CB 1.208 43.139 42.059 -0.214 0.000 1.150 70 L HN 0.436 nan 8.230 nan 0.000 0.442 71 V N 6.756 126.577 119.914 -0.154 0.000 2.483 71 V HA 0.432 4.553 4.120 0.001 0.000 0.297 71 V C -0.263 175.732 176.094 -0.165 0.000 1.027 71 V CA -0.626 61.577 62.300 -0.163 0.000 0.855 71 V CB 1.588 33.339 31.823 -0.119 0.000 0.995 71 V HN 0.509 nan 8.190 nan 0.000 0.424 72 I N 5.805 126.251 120.570 -0.205 0.000 2.307 72 I HA 0.559 4.729 4.170 0.001 0.000 0.289 72 I C -0.207 175.855 176.117 -0.093 0.000 1.021 72 I CA -0.420 60.781 61.300 -0.166 0.000 1.224 72 I CB 1.221 39.057 38.000 -0.274 0.000 1.376 72 I HN 0.392 nan 8.210 nan 0.000 0.470 73 V N 5.749 125.650 119.914 -0.021 0.000 2.808 73 V HA 1.008 5.129 4.120 0.001 0.000 0.308 73 V C -0.217 175.937 176.094 0.100 0.000 1.099 73 V CA 0.314 62.624 62.300 0.016 0.000 0.920 73 V CB 1.778 33.621 31.823 0.034 0.000 1.014 73 V HN 1.067 nan 8.190 nan 0.000 0.425 74 G N 5.654 114.467 108.800 0.022 0.000 2.356 74 G HA2 0.302 4.262 3.960 0.001 0.000 0.288 74 G HA3 0.302 4.262 3.960 0.001 0.000 0.288 74 G C -3.528 171.201 174.900 -0.286 0.000 1.302 74 G CA -0.447 44.561 45.100 -0.153 0.000 0.887 74 G HN 0.676 nan 8.290 nan 0.000 0.521 75 P HA 0.180 nan 4.420 nan 0.000 0.267 75 P C 1.321 178.507 177.300 -0.190 0.000 1.201 75 P CA 0.096 63.032 63.100 -0.274 0.000 0.775 75 P CB 0.874 32.429 31.700 -0.241 0.000 0.854 76 C N 2.032 121.260 119.300 -0.119 0.000 2.413 76 C HA -0.068 4.392 4.460 0.001 0.000 0.276 76 C C 1.027 176.019 174.990 0.003 0.000 1.236 76 C CA 1.879 60.857 59.018 -0.067 0.000 1.735 76 C CB -1.366 26.386 27.740 0.020 0.000 2.031 76 C HN 0.761 nan 8.230 nan 0.000 0.474 77 S N -0.485 115.273 115.700 0.096 0.000 2.607 77 S HA 0.695 5.166 4.470 0.001 0.000 0.273 77 S C -1.196 173.536 174.600 0.220 0.000 1.148 77 S CA -0.797 57.536 58.200 0.223 0.000 0.833 77 S CB 1.143 64.568 63.200 0.374 0.000 1.130 77 S HN 0.196 nan 8.310 nan 0.000 0.470 78 I N 3.564 124.285 120.570 0.252 0.000 2.321 78 I HA 0.350 4.520 4.170 0.001 0.000 0.291 78 I C 0.974 177.283 176.117 0.320 0.000 0.998 78 I CA -0.337 61.066 61.300 0.172 0.000 1.227 78 I CB 0.831 38.913 38.000 0.136 0.000 1.368 78 I HN 1.086 nan 8.210 nan 0.000 0.466 79 H N 2.740 121.905 119.070 0.157 0.000 3.233 79 H HA 0.292 4.848 4.556 0.001 0.000 0.263 79 H C -0.792 174.555 175.328 0.031 0.000 1.168 79 H CA -0.231 55.895 56.048 0.131 0.000 1.159 79 H CB 1.384 31.046 29.762 -0.167 0.000 1.593 79 H HN 0.489 nan 8.280 nan 0.000 0.580 80 D N 1.148 121.313 120.400 -0.391 0.000 2.479 80 D HA 0.138 4.778 4.640 0.001 0.000 0.246 80 D C 0.531 176.736 176.300 -0.158 0.000 1.336 80 D CA -0.540 53.280 54.000 -0.301 0.000 0.967 80 D CB 1.590 42.064 40.800 -0.543 0.000 1.275 80 D HN 0.022 nan 8.370 nan 0.000 0.577 81 L N 3.174 124.367 121.223 -0.050 0.000 2.083 81 L HA -0.037 4.304 4.340 0.001 0.000 0.209 81 L C 2.147 179.017 176.870 0.000 0.000 1.083 81 L CA 1.608 56.443 54.840 -0.008 0.000 0.752 81 L CB -0.142 41.928 42.059 0.018 0.000 0.899 81 L HN 0.526 nan 8.230 nan 0.000 0.433 82 E N -1.065 119.143 120.200 0.013 0.000 2.072 82 E HA -0.146 4.204 4.350 0.001 0.000 0.190 82 E C 2.253 178.896 176.600 0.072 0.000 0.982 82 E CA 0.954 57.387 56.400 0.055 0.000 0.803 82 E CB -0.197 29.556 29.700 0.087 0.000 0.755 82 E HN 0.508 nan 8.360 nan 0.000 0.453 83 A N 1.546 124.369 122.820 0.005 0.000 1.930 83 A HA -0.052 4.268 4.320 0.001 0.000 0.217 83 A C 2.384 179.910 177.584 -0.098 0.000 1.175 83 A CA 1.467 53.415 52.037 -0.149 0.000 0.627 83 A CB -0.501 18.137 19.000 -0.604 0.000 0.815 83 A HN 0.274 nan 8.150 nan 0.000 0.443 84 A N -0.947 121.819 122.820 -0.091 0.000 1.933 84 A HA -0.204 4.117 4.320 0.001 0.000 0.218 84 A C 2.134 179.746 177.584 0.046 0.000 1.175 84 A CA 2.084 54.107 52.037 -0.023 0.000 0.628 84 A CB -0.483 18.507 19.000 -0.016 0.000 0.814 84 A HN 0.517 nan 8.150 nan 0.000 0.444 85 Q N -0.146 119.673 119.800 0.031 0.000 2.084 85 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 85 Q C 1.971 177.977 176.000 0.010 0.000 0.978 85 Q CA 2.133 57.954 55.803 0.029 0.000 0.844 85 Q CB -0.301 28.452 28.738 0.026 0.000 0.898 85 Q HN 0.785 nan 8.270 nan 0.000 0.426 86 E N -1.363 118.849 120.200 0.021 0.000 2.058 86 E HA -0.258 4.093 4.350 0.001 0.000 0.194 86 E C 1.805 178.340 176.600 -0.109 0.000 0.997 86 E CA 1.262 57.651 56.400 -0.018 0.000 0.801 86 E CB -0.349 29.390 29.700 0.064 0.000 0.746 86 E HN 0.544 nan 8.360 nan 0.000 0.450 87 Y N 0.646 120.841 120.300 -0.175 0.000 2.128 87 Y HA -0.265 4.286 4.550 0.001 0.000 0.284 87 Y C 2.091 177.850 175.900 -0.235 0.000 1.154 87 Y CA 2.011 59.966 58.100 -0.243 0.000 1.149 87 Y CB -0.512 37.862 38.460 -0.142 0.000 0.976 87 Y HN 0.162 nan 8.280 nan 0.000 0.505 88 A N -0.097 122.727 122.820 0.006 0.000 1.902 88 A HA -0.174 4.147 4.320 0.001 0.000 0.217 88 A C 2.078 179.580 177.584 -0.136 0.000 1.181 88 A CA 1.763 53.786 52.037 -0.022 0.000 0.623 88 A CB -1.046 17.977 19.000 0.038 0.000 0.818 88 A HN 0.460 nan 8.150 nan 0.000 0.443 89 L N -0.064 121.070 121.223 -0.149 0.000 2.046 89 L HA -0.140 4.200 4.340 0.001 0.000 0.208 89 L C 2.631 179.360 176.870 -0.235 0.000 1.077 89 L CA 1.798 56.547 54.840 -0.152 0.000 0.747 89 L CB -1.176 40.810 42.059 -0.121 0.000 0.896 89 L HN 0.410 nan 8.230 nan 0.000 0.432 90 R N -1.244 118.994 120.500 -0.437 0.000 2.066 90 R HA -0.165 4.175 4.340 0.001 0.000 0.232 90 R C 2.114 178.158 176.300 -0.427 0.000 1.131 90 R CA 0.991 56.721 56.100 -0.616 0.000 0.955 90 R CB -0.688 28.753 30.300 -1.431 0.000 0.851 90 R HN 0.183 nan 8.270 nan 0.000 0.432 91 L N 1.775 122.704 121.223 -0.490 0.000 2.042 91 L HA -0.184 4.156 4.340 0.001 0.000 0.210 91 L C 2.227 179.089 176.870 -0.013 0.000 1.076 91 L CA 1.850 56.634 54.840 -0.095 0.000 0.749 91 L CB -0.438 41.552 42.059 -0.115 0.000 0.893 91 L HN -0.070 nan 8.230 nan 0.000 0.432 92 K N 0.033 120.397 120.400 -0.059 0.000 2.097 92 K HA -0.208 4.113 4.320 0.001 0.000 0.206 92 K C 2.208 178.800 176.600 -0.012 0.000 1.049 92 K CA 1.680 57.951 56.287 -0.026 0.000 0.933 92 K CB -0.281 32.197 32.500 -0.037 0.000 0.717 92 K HN 0.319 nan 8.250 nan 0.000 0.442 93 K N 0.146 120.532 120.400 -0.023 0.000 2.002 93 K HA -0.096 4.225 4.320 0.001 0.000 0.209 93 K C 2.112 178.733 176.600 0.036 0.000 1.048 93 K CA 1.436 57.723 56.287 -0.000 0.000 0.930 93 K CB -0.285 32.208 32.500 -0.012 0.000 0.714 93 K HN 0.206 nan 8.250 nan 0.000 0.438 94 L N 0.705 121.978 121.223 0.084 0.000 2.042 94 L HA -0.216 4.124 4.340 0.001 0.000 0.210 94 L C 2.591 179.490 176.870 0.048 0.000 1.076 94 L CA 1.734 56.632 54.840 0.097 0.000 0.749 94 L CB -0.403 41.763 42.059 0.179 0.000 0.893 94 L HN 0.357 nan 8.230 nan 0.000 0.432 95 S N -0.585 115.139 115.700 0.040 0.000 2.368 95 S HA -0.204 4.267 4.470 0.001 0.000 0.224 95 S C 1.565 176.169 174.600 0.007 0.000 1.029 95 S CA 1.485 59.696 58.200 0.018 0.000 0.988 95 S CB -0.218 62.991 63.200 0.014 0.000 0.838 95 S HN 0.446 nan 8.310 nan 0.000 0.462 96 D N 1.144 121.548 120.400 0.007 0.000 2.149 96 D HA -0.116 4.524 4.640 0.001 0.000 0.198 96 D C 1.941 178.244 176.300 0.004 0.000 0.990 96 D CA 1.202 55.204 54.000 0.003 0.000 0.839 96 D CB -0.420 40.380 40.800 0.001 0.000 0.948 96 D HN 0.675 nan 8.370 nan 0.000 0.460 97 E N -0.100 120.106 120.200 0.009 0.000 2.107 97 E HA -0.054 4.296 4.350 0.001 0.000 0.191 97 E C 1.474 178.075 176.600 0.002 0.000 0.982 97 E CA 0.424 56.828 56.400 0.007 0.000 0.809 97 E CB 0.140 29.848 29.700 0.013 0.000 0.756 97 E HN 0.235 nan 8.360 nan 0.000 0.459 98 L N 1.029 122.252 121.223 0.001 0.000 2.700 98 L HA 0.150 4.491 4.340 0.001 0.000 0.234 98 L C 1.817 178.681 176.870 -0.009 0.000 1.156 98 L CA -0.112 54.724 54.840 -0.006 0.000 0.946 98 L CB 0.120 42.172 42.059 -0.010 0.000 1.216 98 L HN 0.034 nan 8.230 nan 0.000 0.493 99 K N 0.078 120.474 120.400 -0.007 0.000 2.362 99 K HA -0.019 4.301 4.320 0.001 0.000 0.200 99 K C 1.817 178.409 176.600 -0.012 0.000 1.046 99 K CA 1.137 57.418 56.287 -0.010 0.000 0.952 99 K CB -0.287 32.208 32.500 -0.008 0.000 0.753 99 K HN 0.166 nan 8.250 nan 0.000 0.466 100 G N 1.082 109.876 108.800 -0.010 0.000 2.471 100 G HA2 -0.172 3.789 3.960 0.001 0.000 0.219 100 G HA3 -0.172 3.789 3.960 0.001 0.000 0.219 100 G C 0.757 175.649 174.900 -0.013 0.000 1.125 100 G CA 0.850 45.943 45.100 -0.011 0.000 0.775 100 G HN 0.364 nan 8.290 nan 0.000 0.548 101 D N -0.976 119.415 120.400 -0.015 0.000 2.461 101 D HA 0.200 4.841 4.640 0.001 0.000 0.266 101 D C 0.655 176.941 176.300 -0.024 0.000 1.085 101 D CA 0.124 54.113 54.000 -0.017 0.000 0.887 101 D CB 0.861 41.653 40.800 -0.015 0.000 1.309 101 D HN 0.205 nan 8.370 nan 0.000 0.498 102 L N 0.349 121.556 121.223 -0.026 0.000 2.381 102 L HA 0.440 4.780 4.340 0.001 0.000 0.268 102 L C -0.316 176.532 176.870 -0.036 0.000 0.997 102 L CA -0.710 54.109 54.840 -0.035 0.000 0.818 102 L CB 2.668 44.706 42.059 -0.035 0.000 1.310 102 L HN -0.255 nan 8.230 nan 0.000 0.416 103 S N 3.054 118.725 115.700 -0.049 0.000 2.448 103 S HA 0.634 5.104 4.470 0.001 0.000 0.320 103 S C -0.552 174.015 174.600 -0.054 0.000 1.071 103 S CA -0.428 57.743 58.200 -0.047 0.000 1.113 103 S CB 0.187 63.354 63.200 -0.055 0.000 0.972 103 S HN 0.419 nan 8.310 nan 0.000 0.465 104 I N 6.004 126.552 120.570 -0.037 0.000 2.359 104 I HA 0.474 4.644 4.170 0.001 0.000 0.294 104 I C -0.432 175.670 176.117 -0.025 0.000 0.987 104 I CA -0.558 60.723 61.300 -0.032 0.000 1.225 104 I CB 1.451 39.446 38.000 -0.007 0.000 1.366 104 I HN 0.512 nan 8.210 nan 0.000 0.466 105 I N 6.375 126.925 120.570 -0.035 0.000 2.465 105 I HA 0.367 4.537 4.170 0.001 0.000 0.291 105 I C -0.176 175.952 176.117 0.018 0.000 1.014 105 I CA -0.676 60.614 61.300 -0.017 0.000 1.093 105 I CB 2.057 40.040 38.000 -0.030 0.000 1.267 105 I HN 0.555 nan 8.210 nan 0.000 0.431 106 M N 5.684 125.308 119.600 0.040 0.000 2.200 106 M HA 0.303 4.783 4.480 0.001 0.000 0.355 106 M C -0.092 176.265 176.300 0.095 0.000 1.283 106 M CA -0.130 55.225 55.300 0.090 0.000 1.124 106 M CB 0.429 33.089 32.600 0.101 0.000 1.625 106 M HN 0.469 nan 8.290 nan 0.000 0.463 107 R N 3.899 124.463 120.500 0.108 0.000 2.404 107 R HA 0.263 4.603 4.340 0.001 0.000 0.315 107 R C -0.457 175.947 176.300 0.174 0.000 1.032 107 R CA 0.028 56.233 56.100 0.175 0.000 0.992 107 R CB 0.190 30.438 30.300 -0.086 0.000 0.959 107 R HN 0.725 nan 8.270 nan 0.000 0.428 108 A N 4.715 127.712 122.820 0.294 0.000 3.105 108 A HA 0.241 4.562 4.320 0.001 0.000 0.336 108 A C -1.215 176.624 177.584 0.424 0.000 1.042 108 A CA -0.580 51.607 52.037 0.251 0.000 0.851 108 A CB 0.259 19.300 19.000 0.068 0.000 1.068 108 A HN 0.553 nan 8.150 nan 0.000 0.477 109 Y N 1.007 121.376 120.300 0.116 0.000 2.336 109 Y HA 0.331 4.881 4.550 0.000 0.000 0.335 109 Y C 0.897 176.852 175.900 0.091 0.000 1.046 109 Y CA -0.788 57.376 58.100 0.108 0.000 1.198 109 Y CB 1.275 39.781 38.460 0.077 0.000 1.182 109 Y HN 0.400 nan 8.280 nan 0.000 0.502 110 L N 2.127 123.430 121.223 0.133 0.000 2.638 110 L HA 0.246 4.587 4.340 0.001 0.000 0.232 110 L C 0.023 176.829 176.870 -0.106 0.000 1.099 110 L CA 0.377 55.224 54.840 0.011 0.000 0.883 110 L CB -0.209 41.820 42.059 -0.051 0.000 1.136 110 L HN 0.569 nan 8.230 nan 0.000 0.492 111 E N 0.080 120.232 120.200 -0.080 0.000 2.263 111 E HA 0.388 4.738 4.350 0.001 0.000 0.268 111 E C -0.701 175.860 176.600 -0.066 0.000 0.884 111 E CA -0.674 55.653 56.400 -0.122 0.000 0.766 111 E CB 1.963 31.603 29.700 -0.101 0.000 1.196 111 E HN -0.255 nan 8.360 nan 0.000 0.416 112 K N 3.069 123.406 120.400 -0.105 0.000 2.535 112 K HA 0.369 4.690 4.320 0.001 0.000 0.253 112 K C -2.662 173.920 176.600 -0.031 0.000 0.953 112 K CA -2.492 53.776 56.287 -0.031 0.000 0.863 112 K CB 1.511 33.991 32.500 -0.034 0.000 1.111 112 K HN 0.340 nan 8.250 nan 0.000 0.431 113 P HA 0.268 nan 4.420 nan 0.000 0.281 113 P C -0.366 176.940 177.300 0.009 0.000 1.252 113 P CA -0.517 62.574 63.100 -0.015 0.000 0.778 113 P CB 0.859 32.541 31.700 -0.031 0.000 0.895 114 R N 1.836 122.344 120.500 0.014 0.000 2.598 114 R HA 0.347 4.687 4.340 0.001 0.000 0.279 114 R C 1.493 177.808 176.300 0.026 0.000 0.984 114 R CA -0.620 55.500 56.100 0.033 0.000 0.999 114 R CB -0.336 29.990 30.300 0.044 0.000 1.114 114 R HN 0.390 nan 8.270 nan 0.000 0.493 115 T N 0.529 115.104 114.554 0.034 0.000 2.708 115 T HA -0.143 4.207 4.350 0.001 0.000 0.266 115 T C 1.363 176.077 174.700 0.024 0.000 1.037 115 T CA 2.472 64.589 62.100 0.028 0.000 1.146 115 T CB 0.149 69.038 68.868 0.035 0.000 0.865 115 T HN 0.801 nan 8.240 nan 0.000 0.435 116 T N -0.769 113.803 114.554 0.029 0.000 3.447 116 T HA 0.466 4.817 4.350 0.001 0.000 0.218 116 T C 0.536 175.255 174.700 0.030 0.000 0.972 116 T CA 0.250 62.365 62.100 0.025 0.000 1.264 116 T CB -0.260 68.623 68.868 0.025 0.000 1.284 116 T HN 0.272 nan 8.240 nan 0.000 0.361 117 V N -1.375 118.564 119.914 0.042 0.000 3.141 117 V HA 0.971 5.092 4.120 0.001 0.000 0.312 117 V C 0.003 176.145 176.094 0.079 0.000 1.157 117 V CA -0.222 62.111 62.300 0.056 0.000 1.041 117 V CB 0.991 32.848 31.823 0.056 0.000 1.071 117 V HN 1.446 nan 8.190 nan 0.000 0.441 118 G N -0.666 108.200 108.800 0.110 0.000 2.359 118 G HA2 0.249 4.210 3.960 0.001 0.000 0.293 118 G HA3 0.249 4.210 3.960 0.001 0.000 0.293 118 G C -1.937 173.088 174.900 0.209 0.000 1.300 118 G CA -0.372 44.817 45.100 0.149 0.000 0.888 118 G HN 1.777 nan 8.290 nan 0.000 0.541 119 W N 1.698 123.018 121.300 0.034 0.000 2.322 119 W HA 0.529 5.190 4.660 0.001 0.000 0.328 119 W C 1.186 177.733 176.519 0.046 0.000 1.395 119 W CA 0.145 57.506 57.345 0.027 0.000 1.267 119 W CB 0.674 30.126 29.460 -0.014 0.000 1.259 119 W HN 0.486 nan 8.180 nan 0.000 0.560 120 K N 4.962 125.148 120.400 -0.358 0.000 2.404 120 K HA 0.373 4.693 4.320 0.001 0.000 0.194 120 K C 0.771 176.937 176.600 -0.724 0.000 1.023 120 K CA 0.554 56.614 56.287 -0.378 0.000 1.094 120 K CB 0.197 32.589 32.500 -0.179 0.000 0.841 120 K HN 0.728 nan 8.250 nan 0.000 0.523 121 G N 0.756 108.542 108.800 -1.690 0.000 2.343 121 G HA2 -0.202 3.758 3.960 0.001 0.000 0.562 121 G HA3 -0.202 3.758 3.960 0.001 0.000 0.562 121 G C -0.159 174.114 174.900 -1.045 0.000 1.269 121 G CA -0.600 43.430 45.100 -1.783 0.000 1.011 121 G HN 0.014 nan 8.290 nan 0.000 0.498 122 L N 0.341 121.342 121.223 -0.371 0.000 2.141 122 L HA 0.257 4.597 4.340 0.001 0.000 0.209 122 L C 2.678 179.513 176.870 -0.059 0.000 1.094 122 L CA 2.233 57.095 54.840 0.036 0.000 0.763 122 L CB -0.513 41.603 42.059 0.094 0.000 0.908 122 L HN 0.613 nan 8.230 nan 0.000 0.437 123 I N -0.599 119.879 120.570 -0.153 0.000 2.233 123 I HA -0.244 3.926 4.170 0.001 0.000 0.243 123 I C 2.100 178.152 176.117 -0.108 0.000 1.093 123 I CA 1.444 62.657 61.300 -0.144 0.000 1.380 123 I CB -0.329 37.563 38.000 -0.179 0.000 1.067 123 I HN 0.358 nan 8.210 nan 0.000 0.413 124 N N 0.154 118.772 118.700 -0.137 0.000 2.270 124 N HA -0.163 4.577 4.740 0.001 0.000 0.181 124 N C 0.140 175.677 175.510 0.045 0.000 1.016 124 N CA 1.175 54.204 53.050 -0.035 0.000 0.870 124 N CB 0.267 38.719 38.487 -0.060 0.000 0.979 124 N HN 0.147 nan 8.380 nan 0.000 0.431 125 D N -1.676 118.710 120.400 -0.024 0.000 2.934 125 D HA 0.161 4.801 4.640 0.001 0.000 0.249 125 D C -2.228 174.188 176.300 0.194 0.000 1.293 125 D CA -1.302 52.706 54.000 0.014 0.000 0.812 125 D CB 0.865 41.618 40.800 -0.078 0.000 1.439 125 D HN 0.038 nan 8.370 nan 0.000 0.555 126 P HA -0.084 nan 4.420 nan 0.000 0.219 126 P C 0.459 177.837 177.300 0.131 0.000 1.146 126 P CA 0.843 64.036 63.100 0.156 0.000 0.808 126 P CB 0.529 32.267 31.700 0.064 0.000 0.779 127 D N -0.469 119.966 120.400 0.059 0.000 2.355 127 D HA 0.022 4.663 4.640 0.001 0.000 0.218 127 D C 0.761 177.038 176.300 -0.038 0.000 1.004 127 D CA 0.183 54.186 54.000 0.005 0.000 0.880 127 D CB -0.113 40.671 40.800 -0.026 0.000 0.911 127 D HN -0.074 nan 8.370 nan 0.000 0.528 128 V N 1.569 121.486 119.914 0.005 0.000 5.325 128 V HA -0.304 3.816 4.120 0.001 0.000 0.291 128 V C 0.535 176.528 176.094 -0.167 0.000 0.541 128 V CA 1.485 63.688 62.300 -0.161 0.000 0.687 128 V CB -2.730 28.801 31.823 -0.487 0.000 0.491 128 V HN 0.628 nan 8.190 nan 0.000 1.145 129 N N -1.352 117.261 118.700 -0.144 0.000 2.381 129 N HA 0.245 4.986 4.740 0.001 0.000 0.257 129 N C 0.153 175.555 175.510 -0.181 0.000 1.409 129 N CA -0.142 52.826 53.050 -0.135 0.000 0.836 129 N CB 0.371 38.801 38.487 -0.095 0.000 1.384 129 N HN 0.500 nan 8.380 nan 0.000 0.490 130 N N -0.109 118.379 118.700 -0.354 0.000 2.754 130 N HA -0.199 4.541 4.740 0.001 0.000 0.248 130 N C 0.294 175.531 175.510 -0.455 0.000 1.093 130 N CA 1.408 54.100 53.050 -0.596 0.000 0.699 130 N CB -1.377 37.050 38.487 -0.100 0.000 1.016 130 N HN 0.690 nan 8.380 nan 0.000 0.552 131 T N -4.483 109.818 114.554 -0.422 0.000 3.001 131 T HA 0.194 4.544 4.350 0.001 0.000 0.251 131 T C 0.577 175.308 174.700 0.053 0.000 1.040 131 T CA 0.041 62.091 62.100 -0.083 0.000 0.985 131 T CB -0.184 68.660 68.868 -0.039 0.000 1.011 131 T HN 0.306 nan 8.240 nan 0.000 0.509 132 F N 1.611 121.583 119.950 0.036 0.000 3.074 132 F HA -0.153 4.373 4.527 -0.000 0.000 0.287 132 F C 0.438 176.239 175.800 0.001 0.000 0.932 132 F CA -0.022 57.988 58.000 0.016 0.000 0.995 132 F CB -2.451 36.552 39.000 0.005 0.000 0.966 132 F HN 0.288 nan 8.300 nan 0.000 0.721 133 N N 1.995 120.749 118.700 0.091 0.000 2.739 133 N HA 0.214 4.954 4.740 0.001 0.000 0.266 133 N C 1.051 176.577 175.510 0.027 0.000 1.168 133 N CA 0.097 53.181 53.050 0.056 0.000 1.055 133 N CB -0.024 38.479 38.487 0.027 0.000 1.393 133 N HN 0.535 nan 8.380 nan 0.000 0.514 134 I N 0.979 121.567 120.570 0.030 0.000 2.315 134 I HA -0.240 3.930 4.170 0.001 0.000 0.248 134 I C 1.796 177.867 176.117 -0.077 0.000 1.117 134 I CA 0.497 61.781 61.300 -0.026 0.000 1.404 134 I CB -0.078 37.907 38.000 -0.024 0.000 1.071 134 I HN 0.434 nan 8.210 nan 0.000 0.419 135 N N 1.176 119.845 118.700 -0.052 0.000 2.104 135 N HA -0.235 4.505 4.740 0.001 0.000 0.190 135 N C 1.852 177.324 175.510 -0.063 0.000 1.024 135 N CA 1.329 54.339 53.050 -0.066 0.000 0.853 135 N CB -0.215 38.256 38.487 -0.026 0.000 1.008 135 N HN 0.398 nan 8.380 nan 0.000 0.424 136 K N 0.704 121.082 120.400 -0.036 0.000 2.097 136 K HA -0.068 4.252 4.320 0.001 0.000 0.205 136 K C 2.046 178.620 176.600 -0.044 0.000 1.050 136 K CA 1.309 57.578 56.287 -0.028 0.000 0.938 136 K CB -0.296 32.199 32.500 -0.009 0.000 0.718 136 K HN 0.100 nan 8.250 nan 0.000 0.442 137 G N 1.567 110.335 108.800 -0.052 0.000 2.446 137 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 137 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 137 G C 1.487 176.306 174.900 -0.134 0.000 1.168 137 G CA 0.903 45.960 45.100 -0.073 0.000 0.771 137 G HN 0.225 nan 8.290 nan 0.000 0.551 138 L N -0.118 120.992 121.223 -0.188 0.000 2.046 138 L HA -0.133 4.207 4.340 0.001 0.000 0.208 138 L C 3.179 179.950 176.870 -0.165 0.000 1.077 138 L CA 1.301 55.984 54.840 -0.261 0.000 0.747 138 L CB -0.536 41.253 42.059 -0.450 0.000 0.896 138 L HN 0.279 nan 8.230 nan 0.000 0.432 139 Q N -0.476 119.261 119.800 -0.105 0.000 2.061 139 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 139 Q C 2.440 178.405 176.000 -0.058 0.000 0.984 139 Q CA 1.943 57.712 55.803 -0.056 0.000 0.846 139 Q CB -0.200 28.521 28.738 -0.030 0.000 0.902 139 Q HN 0.428 nan 8.270 nan 0.000 0.421 140 S N 0.808 116.472 115.700 -0.060 0.000 2.356 140 S HA -0.164 4.307 4.470 0.001 0.000 0.223 140 S C 2.126 176.677 174.600 -0.081 0.000 1.032 140 S CA 0.986 59.160 58.200 -0.043 0.000 1.005 140 S CB -0.412 62.776 63.200 -0.019 0.000 0.867 140 S HN 0.514 nan 8.310 nan 0.000 0.449 141 A N 1.832 124.556 122.820 -0.159 0.000 1.892 141 A HA -0.190 4.130 4.320 0.001 0.000 0.218 141 A C 2.111 179.451 177.584 -0.406 0.000 1.188 141 A CA 1.907 53.746 52.037 -0.330 0.000 0.631 141 A CB -0.589 18.150 19.000 -0.435 0.000 0.822 141 A HN 0.443 nan 8.150 nan 0.000 0.447 142 R N -1.189 119.161 120.500 -0.251 0.000 2.075 142 R HA -0.172 4.168 4.340 0.001 0.000 0.232 142 R C 2.426 178.721 176.300 -0.009 0.000 1.126 142 R CA 1.687 57.705 56.100 -0.138 0.000 0.963 142 R CB -0.272 30.002 30.300 -0.044 0.000 0.858 142 R HN 0.529 nan 8.270 nan 0.000 0.435 143 Q N 0.768 120.563 119.800 -0.008 0.000 2.096 143 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 143 Q C 1.942 177.984 176.000 0.070 0.000 0.982 143 Q CA 1.754 57.576 55.803 0.032 0.000 0.850 143 Q CB -0.377 28.371 28.738 0.017 0.000 0.901 143 Q HN 0.387 nan 8.270 nan 0.000 0.422 144 L N -0.769 120.499 121.223 0.074 0.000 2.017 144 L HA -0.103 4.237 4.340 0.001 0.000 0.208 144 L C 1.829 178.878 176.870 0.299 0.000 1.073 144 L CA 1.748 56.682 54.840 0.157 0.000 0.745 144 L CB -0.644 41.511 42.059 0.160 0.000 0.894 144 L HN 0.199 nan 8.230 nan 0.000 0.432 145 F N -0.853 119.106 119.950 0.015 0.000 2.234 145 F HA -0.083 4.444 4.527 0.001 0.000 0.299 145 F C 2.461 178.269 175.800 0.013 0.000 1.087 145 F CA 1.032 59.039 58.000 0.012 0.000 1.340 145 F CB -1.206 37.797 39.000 0.006 0.000 1.031 145 F HN -0.066 nan 8.300 nan 0.000 0.500 146 V N 0.246 120.290 119.914 0.216 0.000 2.307 146 V HA -0.274 3.847 4.120 0.001 0.000 0.245 146 V C 2.203 178.348 176.094 0.086 0.000 1.045 146 V CA 1.753 64.125 62.300 0.121 0.000 1.024 146 V CB -0.663 31.214 31.823 0.090 0.000 0.651 146 V HN 0.244 nan 8.190 nan 0.000 0.449 147 N N 0.450 119.203 118.700 0.088 0.000 2.069 147 N HA -0.133 4.607 4.740 0.001 0.000 0.191 147 N C 1.760 177.301 175.510 0.051 0.000 1.031 147 N CA 1.533 54.620 53.050 0.062 0.000 0.852 147 N CB -0.509 38.015 38.487 0.062 0.000 1.018 147 N HN 0.398 nan 8.380 nan 0.000 0.423 148 L N 0.315 121.576 121.223 0.062 0.000 2.027 148 L HA -0.104 4.237 4.340 0.001 0.000 0.206 148 L C 2.432 179.307 176.870 0.009 0.000 1.074 148 L CA 1.623 56.482 54.840 0.032 0.000 0.745 148 L CB -1.167 40.904 42.059 0.020 0.000 0.898 148 L HN 0.304 nan 8.230 nan 0.000 0.433 149 T N -3.638 110.919 114.554 0.006 0.000 2.915 149 T HA -0.186 4.164 4.350 0.001 0.000 0.269 149 T C 1.635 176.339 174.700 0.008 0.000 1.071 149 T CA 1.201 63.297 62.100 -0.007 0.000 1.132 149 T CB -0.614 68.246 68.868 -0.012 0.000 0.878 149 T HN 0.334 nan 8.240 nan 0.000 0.479 150 N N 1.663 120.375 118.700 0.020 0.000 2.443 150 N HA -0.053 4.688 4.740 0.001 0.000 0.184 150 N C 1.642 177.158 175.510 0.010 0.000 1.037 150 N CA 1.215 54.276 53.050 0.018 0.000 0.896 150 N CB -0.185 38.317 38.487 0.025 0.000 0.959 150 N HN 0.786 nan 8.380 nan 0.000 0.442 151 I N -3.830 116.743 120.570 0.006 0.000 3.861 151 I HA 0.380 4.550 4.170 0.001 0.000 0.329 151 I C 0.932 177.046 176.117 -0.004 0.000 1.321 151 I CA 0.150 61.449 61.300 -0.001 0.000 1.126 151 I CB 0.098 38.094 38.000 -0.006 0.000 1.018 151 I HN -0.038 nan 8.210 nan 0.000 0.407 152 G N 2.039 110.837 108.800 -0.003 0.000 2.148 152 G HA2 -0.279 3.681 3.960 0.001 0.000 0.254 152 G HA3 -0.279 3.681 3.960 0.001 0.000 0.254 152 G C -0.275 174.619 174.900 -0.009 0.000 0.981 152 G CA 0.273 45.370 45.100 -0.005 0.000 0.670 152 G HN 0.424 nan 8.290 nan 0.000 0.528 153 L N 1.842 123.058 121.223 -0.011 0.000 2.262 153 L HA 0.669 5.009 4.340 0.001 0.000 0.288 153 L C -1.985 174.869 176.870 -0.027 0.000 1.035 153 L CA -2.587 52.246 54.840 -0.012 0.000 0.820 153 L CB 0.978 43.034 42.059 -0.005 0.000 1.204 153 L HN -0.113 nan 8.230 nan 0.000 0.424 154 P HA 0.275 nan 4.420 nan 0.000 0.272 154 P C -0.832 176.423 177.300 -0.075 0.000 1.223 154 P CA -0.045 63.022 63.100 -0.055 0.000 0.784 154 P CB 0.630 32.309 31.700 -0.035 0.000 0.923 155 I N -1.698 118.782 120.570 -0.150 0.000 2.892 155 I HA 0.945 5.115 4.170 0.001 0.000 0.306 155 I C -0.233 175.771 176.117 -0.188 0.000 1.078 155 I CA -1.027 60.151 61.300 -0.203 0.000 1.032 155 I CB 2.522 40.265 38.000 -0.428 0.000 1.229 155 I HN 0.367 nan 8.210 nan 0.000 0.435 156 G N 1.067 109.826 108.800 -0.067 0.000 2.672 156 G HA2 0.651 4.611 3.960 0.001 0.000 0.292 156 G HA3 0.651 4.611 3.960 0.001 0.000 0.292 156 G C -1.814 173.072 174.900 -0.023 0.000 1.375 156 G CA -0.632 44.487 45.100 0.033 0.000 0.890 156 G HN 0.789 nan 8.290 nan 0.000 0.476 157 S N -1.131 114.411 115.700 -0.263 0.000 2.570 157 S HA 0.478 4.948 4.470 0.001 0.000 0.270 157 S C -1.120 172.961 174.600 -0.866 0.000 1.149 157 S CA -0.629 57.197 58.200 -0.623 0.000 0.837 157 S CB 1.849 64.945 63.200 -0.174 0.000 1.124 157 S HN 0.786 nan 8.310 nan 0.000 0.465 158 E N 2.724 122.162 120.200 -1.270 0.000 2.324 158 E HA 0.161 4.512 4.350 0.001 0.000 0.271 158 E C -0.385 176.015 176.600 -0.334 0.000 1.028 158 E CA -0.246 55.778 56.400 -0.627 0.000 0.890 158 E CB 0.423 29.904 29.700 -0.364 0.000 1.004 158 E HN 0.517 nan 8.360 nan 0.000 0.431 159 M N 6.820 126.283 119.600 -0.229 0.000 2.923 159 M HA 0.067 4.548 4.480 0.001 0.000 0.311 159 M C 0.328 176.622 176.300 -0.009 0.000 1.376 159 M CA -0.033 55.210 55.300 -0.096 0.000 1.468 159 M CB 0.150 32.707 32.600 -0.072 0.000 1.151 159 M HN 0.662 nan 8.290 nan 0.000 0.517 160 L N 1.555 122.771 121.223 -0.013 0.000 2.189 160 L HA 0.259 4.600 4.340 0.001 0.000 0.199 160 L C 0.819 177.782 176.870 0.156 0.000 1.074 160 L CA 1.502 56.384 54.840 0.070 0.000 0.783 160 L CB -0.067 41.983 42.059 -0.015 0.000 0.955 160 L HN 0.431 nan 8.230 nan 0.000 0.460 161 D N -0.386 120.038 120.400 0.039 0.000 2.389 161 D HA -0.000 4.640 4.640 0.001 0.000 0.247 161 D C 0.833 177.120 176.300 -0.023 0.000 1.128 161 D CA 0.776 54.783 54.000 0.012 0.000 0.884 161 D CB 1.629 42.423 40.800 -0.011 0.000 1.194 161 D HN 0.434 nan 8.370 nan 0.000 0.441 162 T N 1.040 115.547 114.554 -0.079 0.000 3.100 162 T HA 0.085 4.436 4.350 0.001 0.000 0.253 162 T C 1.954 176.646 174.700 -0.013 0.000 1.118 162 T CA 0.198 62.232 62.100 -0.110 0.000 1.058 162 T CB 0.062 68.813 68.868 -0.195 0.000 0.953 162 T HN 0.423 nan 8.240 nan 0.000 0.515 163 I N 1.808 122.395 120.570 0.029 0.000 2.810 163 I HA -0.019 4.151 4.170 0.001 0.000 0.262 163 I C 2.838 179.060 176.117 0.175 0.000 1.131 163 I CA 0.806 62.162 61.300 0.093 0.000 1.453 163 I CB -0.162 37.900 38.000 0.103 0.000 1.161 163 I HN 0.330 nan 8.210 nan 0.000 0.444 164 S N 1.706 117.492 115.700 0.144 0.000 2.400 164 S HA -0.079 4.391 4.470 0.001 0.000 0.232 164 S C -0.472 174.261 174.600 0.222 0.000 1.025 164 S CA 0.962 59.276 58.200 0.190 0.000 0.993 164 S CB -1.790 61.415 63.200 0.009 0.000 0.808 164 S HN 0.212 nan 8.310 nan 0.000 0.478 165 P HA -0.068 nan 4.420 nan 0.000 0.219 165 P C 1.615 178.999 177.300 0.141 0.000 1.146 165 P CA 1.048 64.237 63.100 0.150 0.000 0.808 165 P CB -0.172 31.604 31.700 0.127 0.000 0.779 166 Q N -1.715 118.139 119.800 0.091 0.000 2.234 166 Q HA -0.174 4.167 4.340 0.001 0.000 0.206 166 Q C 1.612 177.556 176.000 -0.092 0.000 0.980 166 Q CA 1.516 57.298 55.803 -0.036 0.000 0.869 166 Q CB -0.624 28.019 28.738 -0.158 0.000 0.912 166 Q HN 0.480 nan 8.270 nan 0.000 0.436 167 Y N -1.019 119.290 120.300 0.015 0.000 2.517 167 Y HA 0.035 4.586 4.550 0.001 0.000 0.281 167 Y C 1.807 177.708 175.900 0.001 0.000 1.125 167 Y CA 0.570 58.667 58.100 -0.005 0.000 1.283 167 Y CB 0.473 38.908 38.460 -0.043 0.000 1.042 167 Y HN -0.013 nan 8.280 nan 0.000 0.547 168 L N -2.430 118.900 121.223 0.178 0.000 3.174 168 L HA 0.343 4.684 4.340 0.001 0.000 0.283 168 L C 2.054 179.064 176.870 0.232 0.000 1.187 168 L CA 0.385 55.331 54.840 0.176 0.000 1.018 168 L CB -0.006 42.104 42.059 0.086 0.000 1.433 168 L HN -0.013 nan 8.230 nan 0.000 0.593 169 A N 1.162 124.104 122.820 0.203 0.000 1.969 169 A HA -0.208 4.113 4.320 0.001 0.000 0.218 169 A C 1.922 179.635 177.584 0.215 0.000 1.169 169 A CA 1.803 53.997 52.037 0.262 0.000 0.635 169 A CB -0.401 18.771 19.000 0.288 0.000 0.810 169 A HN 0.572 nan 8.150 nan 0.000 0.445 170 D N 0.449 120.944 120.400 0.158 0.000 2.265 170 D HA -0.163 4.477 4.640 0.001 0.000 0.208 170 D C 1.434 177.794 176.300 0.100 0.000 0.977 170 D CA 1.106 55.179 54.000 0.123 0.000 0.871 170 D CB -0.464 40.392 40.800 0.094 0.000 0.925 170 D HN 0.503 nan 8.370 nan 0.000 0.485 171 L N 0.150 121.439 121.223 0.110 0.000 2.607 171 L HA 0.187 4.527 4.340 0.001 0.000 0.228 171 L C 0.433 177.251 176.870 -0.086 0.000 1.123 171 L CA -0.213 54.664 54.840 0.062 0.000 0.890 171 L CB 0.827 42.994 42.059 0.181 0.000 1.103 171 L HN -0.178 nan 8.230 nan 0.000 0.468 172 V N -0.722 119.096 119.914 -0.160 0.000 2.472 172 V HA 0.189 4.309 4.120 0.001 0.000 0.290 172 V C 0.865 176.654 176.094 -0.508 0.000 1.037 172 V CA 0.079 62.105 62.300 -0.456 0.000 0.908 172 V CB 1.828 33.242 31.823 -0.682 0.000 0.985 172 V HN 0.082 nan 8.190 nan 0.000 0.454 173 S N 3.327 118.793 115.700 -0.389 0.000 2.512 173 S HA 0.337 4.808 4.470 0.001 0.000 0.216 173 S C -0.245 174.338 174.600 -0.028 0.000 1.006 173 S CA 0.057 58.165 58.200 -0.153 0.000 0.915 173 S CB 0.171 63.350 63.200 -0.036 0.000 0.824 173 S HN 0.637 nan 8.310 nan 0.000 0.497 174 F N 0.537 120.261 119.950 -0.376 0.000 2.622 174 F HA 0.620 5.147 4.527 0.001 0.000 0.318 174 F C -0.702 174.999 175.800 -0.164 0.000 1.135 174 F CA -0.598 57.355 58.000 -0.078 0.000 1.015 174 F CB 0.786 39.812 39.000 0.043 0.000 1.275 174 F HN -0.045 nan 8.300 nan 0.000 0.457 175 G N 3.161 111.480 108.800 -0.800 0.000 2.495 175 G HA2 0.730 4.691 3.960 0.001 0.000 0.318 175 G HA3 0.730 4.691 3.960 0.001 0.000 0.318 175 G C -1.759 172.374 174.900 -1.279 0.000 1.257 175 G CA -0.620 44.007 45.100 -0.787 0.000 0.962 175 G HN 0.984 nan 8.290 nan 0.000 0.483 176 A N 1.922 124.209 122.820 -0.889 0.000 2.325 176 A HA 0.760 5.081 4.320 0.001 0.000 0.333 176 A C -0.367 176.967 177.584 -0.417 0.000 1.155 176 A CA -0.624 51.090 52.037 -0.538 0.000 0.814 176 A CB 0.868 19.818 19.000 -0.084 0.000 1.206 176 A HN 0.544 nan 8.150 nan 0.000 0.482 177 I N 2.347 122.647 120.570 -0.450 0.000 2.336 177 I HA 0.333 4.504 4.170 0.001 0.000 0.292 177 I C 1.111 177.133 176.117 -0.159 0.000 0.991 177 I CA -0.092 61.013 61.300 -0.325 0.000 1.227 177 I CB 0.640 38.365 38.000 -0.458 0.000 1.366 177 I HN 0.764 nan 8.210 nan 0.000 0.466 178 G N 3.737 112.457 108.800 -0.134 0.000 2.606 178 G HA2 0.335 4.295 3.960 0.001 0.000 0.252 178 G HA3 0.335 4.295 3.960 0.001 0.000 0.252 178 G C 0.991 175.856 174.900 -0.059 0.000 1.206 178 G CA 0.167 45.216 45.100 -0.085 0.000 0.861 178 G HN 0.786 nan 8.290 nan 0.000 0.561 179 A N 0.894 123.691 122.820 -0.039 0.000 1.948 179 A HA -0.140 4.180 4.320 0.001 0.000 0.220 179 A C 2.373 179.941 177.584 -0.027 0.000 1.177 179 A CA 1.649 53.679 52.037 -0.012 0.000 0.636 179 A CB -0.275 18.722 19.000 -0.005 0.000 0.815 179 A HN 0.654 nan 8.150 nan 0.000 0.449 180 R N -0.862 119.606 120.500 -0.053 0.000 2.307 180 R HA -0.000 4.340 4.340 0.001 0.000 0.199 180 R C 1.100 177.339 176.300 -0.103 0.000 1.000 180 R CA 1.326 57.390 56.100 -0.061 0.000 1.023 180 R CB -0.053 30.211 30.300 -0.060 0.000 0.908 180 R HN 0.710 nan 8.270 nan 0.000 0.473 181 T N -5.593 108.871 114.554 -0.151 0.000 3.058 181 T HA 0.115 4.466 4.350 0.001 0.000 0.278 181 T C 1.388 176.020 174.700 -0.113 0.000 0.974 181 T CA -0.255 61.685 62.100 -0.267 0.000 0.893 181 T CB 0.649 69.079 68.868 -0.729 0.000 1.138 181 T HN -0.175 nan 8.240 nan 0.000 0.529 182 T N 2.674 117.231 114.554 0.005 0.000 2.803 182 T HA -0.061 4.290 4.350 0.001 0.000 0.269 182 T C 1.602 176.319 174.700 0.028 0.000 1.052 182 T CA 1.403 63.589 62.100 0.144 0.000 1.136 182 T CB -0.214 68.745 68.868 0.151 0.000 0.864 182 T HN 0.546 nan 8.240 nan 0.000 0.467 183 E N 0.788 120.981 120.200 -0.011 0.000 2.481 183 E HA 0.083 4.433 4.350 0.001 0.000 0.195 183 E C 0.768 177.356 176.600 -0.019 0.000 1.047 183 E CA -0.209 56.173 56.400 -0.031 0.000 0.867 183 E CB 0.217 29.901 29.700 -0.026 0.000 0.858 183 E HN 0.191 nan 8.360 nan 0.000 0.513 184 S N 0.977 116.683 115.700 0.010 0.000 2.488 184 S HA -0.028 4.443 4.470 0.001 0.000 0.278 184 S C 0.964 175.585 174.600 0.035 0.000 1.259 184 S CA -0.247 57.983 58.200 0.049 0.000 1.061 184 S CB 1.304 64.592 63.200 0.147 0.000 0.910 184 S HN 0.197 nan 8.310 nan 0.000 0.491 185 Q N 4.161 123.949 119.800 -0.019 0.000 2.181 185 Q HA -0.104 4.237 4.340 0.001 0.000 0.205 185 Q C 1.568 177.475 176.000 -0.155 0.000 0.980 185 Q CA 1.748 57.502 55.803 -0.081 0.000 0.862 185 Q CB -0.187 28.511 28.738 -0.065 0.000 0.905 185 Q HN 0.929 nan 8.270 nan 0.000 0.429 186 L N -0.815 120.334 121.223 -0.123 0.000 2.141 186 L HA -0.177 4.164 4.340 0.001 0.000 0.209 186 L C 1.939 178.577 176.870 -0.387 0.000 1.094 186 L CA 1.261 55.930 54.840 -0.284 0.000 0.763 186 L CB -0.448 41.460 42.059 -0.253 0.000 0.908 186 L HN 0.348 nan 8.230 nan 0.000 0.437 187 H N -0.569 118.412 119.070 -0.150 0.000 2.482 187 H HA 0.006 4.563 4.556 0.001 0.000 0.286 187 H C 2.350 177.652 175.328 -0.042 0.000 1.017 187 H CA 0.756 56.747 56.048 -0.094 0.000 1.322 187 H CB 0.127 29.878 29.762 -0.018 0.000 1.426 187 H HN 0.130 nan 8.280 nan 0.000 0.546 188 R N 0.493 121.011 120.500 0.030 0.000 2.092 188 R HA -0.076 4.264 4.340 0.001 0.000 0.231 188 R C 1.960 178.101 176.300 -0.266 0.000 1.119 188 R CA 1.273 57.359 56.100 -0.023 0.000 0.970 188 R CB 0.002 30.218 30.300 -0.139 0.000 0.864 188 R HN 0.447 nan 8.270 nan 0.000 0.440 189 E N 0.611 120.495 120.200 -0.527 0.000 2.051 189 E HA -0.219 4.131 4.350 0.001 0.000 0.192 189 E C 1.898 178.174 176.600 -0.539 0.000 0.991 189 E CA 1.149 57.088 56.400 -0.769 0.000 0.799 189 E CB -0.149 28.865 29.700 -1.145 0.000 0.748 189 E HN 0.100 nan 8.360 nan 0.000 0.449 190 L N 1.110 122.024 121.223 -0.516 0.000 1.990 190 L HA -0.222 4.119 4.340 0.001 0.000 0.213 190 L C 2.223 179.014 176.870 -0.131 0.000 1.072 190 L CA 2.323 56.997 54.840 -0.277 0.000 0.755 190 L CB -0.649 41.243 42.059 -0.278 0.000 0.889 190 L HN 0.069 nan 8.230 nan 0.000 0.432 191 A N -1.041 121.719 122.820 -0.100 0.000 1.972 191 A HA -0.190 4.130 4.320 0.001 0.000 0.219 191 A C 2.428 179.991 177.584 -0.036 0.000 1.169 191 A CA 1.763 53.751 52.037 -0.082 0.000 0.635 191 A CB -1.100 17.912 19.000 0.021 0.000 0.810 191 A HN 0.706 nan 8.150 nan 0.000 0.446 192 S N -1.030 114.689 115.700 0.031 0.000 2.474 192 S HA 0.107 4.577 4.470 0.001 0.000 0.235 192 S C 1.503 176.144 174.600 0.069 0.000 0.997 192 S CA 1.168 59.430 58.200 0.103 0.000 0.949 192 S CB -0.403 62.960 63.200 0.271 0.000 0.766 192 S HN 0.690 nan 8.310 nan 0.000 0.517 193 G N 0.415 109.242 108.800 0.044 0.000 3.324 193 G HA2 0.445 4.405 3.960 0.001 0.000 0.251 193 G HA3 0.445 4.405 3.960 0.001 0.000 0.251 193 G C 0.103 174.945 174.900 -0.097 0.000 1.072 193 G CA -0.525 44.584 45.100 0.014 0.000 0.787 193 G HN 0.430 nan 8.290 nan 0.000 0.537 194 L N 1.190 122.281 121.223 -0.220 0.000 2.349 194 L HA 0.241 4.581 4.340 0.001 0.000 0.275 194 L C 0.915 177.466 176.870 -0.533 0.000 1.115 194 L CA -0.406 54.131 54.840 -0.505 0.000 0.820 194 L CB 1.719 43.264 42.059 -0.856 0.000 1.135 194 L HN -0.062 nan 8.230 nan 0.000 0.445 195 S N 2.828 118.231 115.700 -0.494 0.000 2.763 195 S HA 0.240 4.710 4.470 0.001 0.000 0.237 195 S C -0.425 174.173 174.600 -0.005 0.000 0.966 195 S CA -0.151 57.952 58.200 -0.161 0.000 1.017 195 S CB -0.775 62.445 63.200 0.034 0.000 0.780 195 S HN 0.455 nan 8.310 nan 0.000 0.476 196 F N -2.001 118.001 119.950 0.087 0.000 2.686 196 F HA 0.682 5.210 4.527 0.001 0.000 0.311 196 F C -3.492 172.396 175.800 0.147 0.000 1.128 196 F CA -3.424 54.644 58.000 0.113 0.000 0.946 196 F CB -0.072 38.972 39.000 0.073 0.000 1.336 196 F HN -0.328 nan 8.300 nan 0.000 0.457 197 P HA 0.281 nan 4.420 nan 0.000 0.269 197 P C -1.085 176.446 177.300 0.386 0.000 1.209 197 P CA -0.138 63.248 63.100 0.476 0.000 0.776 197 P CB 1.054 33.100 31.700 0.576 0.000 0.876 198 V N 2.876 122.879 119.914 0.149 0.000 2.577 198 V HA 0.579 4.700 4.120 0.001 0.000 0.303 198 V C 0.501 176.232 176.094 -0.605 0.000 1.042 198 V CA -0.528 61.604 62.300 -0.280 0.000 0.872 198 V CB 1.942 33.547 31.823 -0.363 0.000 0.998 198 V HN 0.690 nan 8.190 nan 0.000 0.423 199 G N 3.433 111.765 108.800 -0.781 0.000 2.322 199 G HA2 0.620 4.581 3.960 0.001 0.000 0.309 199 G HA3 0.620 4.581 3.960 0.001 0.000 0.309 199 G C -1.044 173.520 174.900 -0.560 0.000 1.121 199 G CA -0.258 44.273 45.100 -0.949 0.000 0.886 199 G HN 0.429 nan 8.290 nan 0.000 0.447 200 F N 1.532 121.323 119.950 -0.266 0.000 2.410 200 F HA 0.361 4.889 4.527 0.001 0.000 0.349 200 F C 1.020 176.790 175.800 -0.050 0.000 1.117 200 F CA -0.526 57.401 58.000 -0.121 0.000 1.104 200 F CB 1.858 40.808 39.000 -0.084 0.000 1.122 200 F HN 0.205 nan 8.300 nan 0.000 0.483 201 K N 3.623 124.099 120.400 0.128 0.000 2.295 201 K HA 0.103 4.423 4.320 0.001 0.000 0.270 201 K C 0.390 177.060 176.600 0.116 0.000 1.011 201 K CA -0.561 55.792 56.287 0.110 0.000 0.953 201 K CB 0.456 32.992 32.500 0.061 0.000 0.956 201 K HN 0.704 nan 8.250 nan 0.000 0.477 202 N N 0.338 119.100 118.700 0.103 0.000 2.326 202 N HA 0.004 4.744 4.740 0.001 0.000 0.239 202 N C 0.242 175.787 175.510 0.058 0.000 1.301 202 N CA -0.518 52.580 53.050 0.079 0.000 0.909 202 N CB 0.351 38.885 38.487 0.079 0.000 1.156 202 N HN 0.510 nan 8.380 nan 0.000 0.462 203 G N -1.199 107.626 108.800 0.041 0.000 2.606 203 G HA2 0.133 4.093 3.960 0.001 0.000 0.252 203 G HA3 0.133 4.093 3.960 0.001 0.000 0.252 203 G C 1.263 176.181 174.900 0.031 0.000 1.206 203 G CA -0.037 45.080 45.100 0.027 0.000 0.861 203 G HN 0.723 nan 8.290 nan 0.000 0.561 204 T N -1.547 113.021 114.554 0.023 0.000 2.929 204 T HA -0.168 4.182 4.350 0.001 0.000 0.271 204 T C 1.515 176.234 174.700 0.031 0.000 1.085 204 T CA 1.613 63.730 62.100 0.029 0.000 1.125 204 T CB -0.116 68.764 68.868 0.021 0.000 0.874 204 T HN 0.599 nan 8.240 nan 0.000 0.494 205 D N 1.213 121.628 120.400 0.025 0.000 2.349 205 D HA 0.165 4.806 4.640 0.001 0.000 0.224 205 D C 1.645 177.961 176.300 0.027 0.000 1.029 205 D CA 0.649 54.663 54.000 0.023 0.000 0.879 205 D CB -0.765 40.045 40.800 0.016 0.000 0.906 205 D HN 0.608 nan 8.370 nan 0.000 0.528 206 G N 0.237 109.058 108.800 0.035 0.000 2.157 206 G HA2 -0.238 3.722 3.960 0.001 0.000 0.239 206 G HA3 -0.238 3.722 3.960 0.001 0.000 0.239 206 G C 0.397 175.318 174.900 0.036 0.000 0.982 206 G CA 0.455 45.580 45.100 0.040 0.000 0.650 206 G HN 0.783 nan 8.290 nan 0.000 0.527 207 T N -1.436 113.136 114.554 0.030 0.000 2.928 207 T HA 0.738 5.089 4.350 0.001 0.000 0.284 207 T C 1.432 176.151 174.700 0.030 0.000 1.008 207 T CA -0.627 61.488 62.100 0.026 0.000 1.057 207 T CB 1.870 70.747 68.868 0.016 0.000 1.018 207 T HN 0.108 nan 8.240 nan 0.000 0.493 208 L N 1.233 122.474 121.223 0.030 0.000 2.354 208 L HA 0.077 4.418 4.340 0.001 0.000 0.212 208 L C 2.058 178.942 176.870 0.024 0.000 1.091 208 L CA 0.448 55.311 54.840 0.038 0.000 0.828 208 L CB -0.728 41.356 42.059 0.042 0.000 0.973 208 L HN 0.650 nan 8.230 nan 0.000 0.461 209 N N 0.813 119.520 118.700 0.012 0.000 2.104 209 N HA -0.178 4.562 4.740 0.001 0.000 0.190 209 N C 1.901 177.400 175.510 -0.019 0.000 1.024 209 N CA 1.630 54.680 53.050 -0.000 0.000 0.853 209 N CB -0.671 37.815 38.487 -0.002 0.000 1.008 209 N HN 0.303 nan 8.380 nan 0.000 0.424 210 V N -1.809 118.094 119.914 -0.019 0.000 2.490 210 V HA -0.011 4.110 4.120 0.001 0.000 0.250 210 V C 2.061 178.109 176.094 -0.078 0.000 1.061 210 V CA 1.700 63.973 62.300 -0.044 0.000 1.064 210 V CB -1.143 30.663 31.823 -0.028 0.000 0.670 210 V HN 0.279 nan 8.190 nan 0.000 0.461 211 A N 0.196 122.996 122.820 -0.035 0.000 1.930 211 A HA 0.034 4.355 4.320 0.001 0.000 0.215 211 A C 2.339 179.873 177.584 -0.082 0.000 1.176 211 A CA 1.690 53.705 52.037 -0.036 0.000 0.632 211 A CB -0.665 18.381 19.000 0.076 0.000 0.819 211 A HN 0.422 nan 8.150 nan 0.000 0.445 212 V N 0.870 120.765 119.914 -0.031 0.000 2.295 212 V HA -0.246 3.874 4.120 0.001 0.000 0.246 212 V C 2.155 178.208 176.094 -0.068 0.000 1.049 212 V CA 2.301 64.590 62.300 -0.018 0.000 1.024 212 V CB -0.795 31.033 31.823 0.009 0.000 0.648 212 V HN 0.498 nan 8.190 nan 0.000 0.447 213 D N 0.541 120.888 120.400 -0.088 0.000 2.123 213 D HA -0.157 4.484 4.640 0.001 0.000 0.196 213 D C 2.240 178.422 176.300 -0.195 0.000 0.992 213 D CA 1.732 55.669 54.000 -0.104 0.000 0.833 213 D CB -0.397 40.349 40.800 -0.091 0.000 0.954 213 D HN 0.448 nan 8.370 nan 0.000 0.455 214 A N 0.597 123.198 122.820 -0.365 0.000 1.883 214 A HA -0.209 4.112 4.320 0.001 0.000 0.217 214 A C 2.595 179.739 177.584 -0.733 0.000 1.186 214 A CA 1.528 53.113 52.037 -0.754 0.000 0.624 214 A CB -1.034 17.085 19.000 -1.468 0.000 0.822 214 A HN 0.364 nan 8.150 nan 0.000 0.444 215 C N -0.799 118.213 119.300 -0.480 0.000 2.413 215 C HA -0.121 4.340 4.460 0.001 0.000 0.276 215 C C 2.926 177.909 174.990 -0.010 0.000 1.248 215 C CA 1.124 60.075 59.018 -0.111 0.000 1.742 215 C CB -1.179 26.591 27.740 0.049 0.000 2.017 215 C HN 0.600 nan 8.230 nan 0.000 0.481 216 Q N 0.812 120.604 119.800 -0.014 0.000 2.020 216 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 216 Q C 2.592 178.715 176.000 0.205 0.000 0.982 216 Q CA 2.048 57.905 55.803 0.089 0.000 0.838 216 Q CB -0.854 27.928 28.738 0.072 0.000 0.899 216 Q HN 0.727 nan 8.270 nan 0.000 0.423 217 A N 1.142 124.014 122.820 0.087 0.000 1.908 217 A HA -0.094 4.227 4.320 0.001 0.000 0.218 217 A C 2.266 180.045 177.584 0.325 0.000 1.181 217 A CA 1.990 54.120 52.037 0.154 0.000 0.627 217 A CB -0.638 18.361 19.000 -0.001 0.000 0.818 217 A HN 0.375 nan 8.150 nan 0.000 0.445 218 A N -0.727 122.189 122.820 0.159 0.000 2.119 218 A HA 0.370 4.690 4.320 0.001 0.000 0.217 218 A C 2.186 179.896 177.584 0.210 0.000 1.153 218 A CA 1.386 53.544 52.037 0.202 0.000 0.692 218 A CB -0.598 18.553 19.000 0.253 0.000 0.799 218 A HN 0.979 nan 8.150 nan 0.000 0.458 219 A N -0.979 121.948 122.820 0.179 0.000 2.167 219 A HA 0.176 4.496 4.320 0.001 0.000 0.214 219 A C 0.740 178.298 177.584 -0.042 0.000 1.151 219 A CA 0.276 52.340 52.037 0.047 0.000 0.735 219 A CB -0.377 18.613 19.000 -0.016 0.000 0.802 219 A HN 0.602 nan 8.150 nan 0.000 0.467 220 H N 0.020 119.125 119.070 0.058 0.000 2.488 220 H HA 0.436 4.992 4.556 0.001 0.000 0.347 220 H C 0.731 176.017 175.328 -0.069 0.000 1.174 220 H CA 0.318 56.339 56.048 -0.045 0.000 1.307 220 H CB 1.085 30.758 29.762 -0.148 0.000 1.517 220 H HN 0.266 nan 8.280 nan 0.000 0.554 221 S N 1.988 117.688 115.700 0.001 0.000 2.564 221 S HA 0.176 4.646 4.470 0.001 0.000 0.278 221 S C -0.339 174.165 174.600 -0.160 0.000 1.333 221 S CA -0.549 57.638 58.200 -0.023 0.000 1.048 221 S CB 0.441 63.620 63.200 -0.034 0.000 0.900 221 S HN 0.598 nan 8.310 nan 0.000 0.505 222 H N 0.728 119.859 119.070 0.101 0.000 2.797 222 H HA 0.440 4.996 4.556 0.001 0.000 0.372 222 H C -0.593 174.744 175.328 0.016 0.000 1.168 222 H CA -0.622 55.555 56.048 0.214 0.000 1.163 222 H CB 1.640 31.611 29.762 0.347 0.000 1.778 222 H HN 0.757 nan 8.280 nan 0.000 0.551 223 H N 2.167 121.399 119.070 0.269 0.000 2.589 223 H HA 0.294 4.851 4.556 0.001 0.000 0.335 223 H C -0.817 174.614 175.328 0.172 0.000 1.019 223 H CA -0.422 55.653 56.048 0.045 0.000 1.213 223 H CB 1.403 31.177 29.762 0.020 0.000 1.472 223 H HN 0.469 nan 8.280 nan 0.000 0.508 224 F N -0.546 119.464 119.950 0.099 0.000 2.741 224 F HA 0.445 4.972 4.527 0.001 0.000 0.311 224 F C -1.266 174.549 175.800 0.025 0.000 1.149 224 F CA -1.367 56.667 58.000 0.057 0.000 0.930 224 F CB 1.122 40.138 39.000 0.028 0.000 1.312 224 F HN 0.179 nan 8.300 nan 0.000 0.450 225 M N 1.786 121.521 119.600 0.224 0.000 2.211 225 M HA 0.622 5.103 4.480 0.001 0.000 0.356 225 M C 0.180 176.599 176.300 0.197 0.000 1.216 225 M CA 0.116 55.483 55.300 0.112 0.000 1.134 225 M CB 1.036 33.689 32.600 0.087 0.000 1.564 225 M HN 0.960 nan 8.290 nan 0.000 0.463 226 G N 1.595 110.450 108.800 0.091 0.000 2.682 226 G HA2 0.619 4.579 3.960 0.001 0.000 0.290 226 G HA3 0.619 4.579 3.960 0.001 0.000 0.290 226 G C -1.762 173.163 174.900 0.042 0.000 1.425 226 G CA -0.582 44.592 45.100 0.122 0.000 0.807 226 G HN 0.493 nan 8.290 nan 0.000 0.482 227 V N 1.064 121.003 119.914 0.042 0.000 2.439 227 V HA 0.584 4.705 4.120 0.001 0.000 0.282 227 V C 1.037 177.126 176.094 -0.009 0.000 1.039 227 V CA -0.151 62.158 62.300 0.015 0.000 0.913 227 V CB 1.251 33.089 31.823 0.025 0.000 0.983 227 V HN 1.109 nan 8.190 nan 0.000 0.460 228 T N 2.047 116.590 114.554 -0.019 0.000 2.862 228 T HA 0.309 4.659 4.350 0.001 0.000 0.276 228 T C 1.070 175.743 174.700 -0.044 0.000 0.974 228 T CA -0.706 61.376 62.100 -0.029 0.000 0.966 228 T CB 0.840 69.696 68.868 -0.020 0.000 1.072 228 T HN 0.500 nan 8.240 nan 0.000 0.538 229 K N -0.195 120.182 120.400 -0.039 0.000 2.286 229 K HA -0.157 4.164 4.320 0.001 0.000 0.203 229 K C 1.480 178.101 176.600 0.036 0.000 1.045 229 K CA 1.368 57.626 56.287 -0.047 0.000 0.935 229 K CB -0.429 32.072 32.500 0.003 0.000 0.737 229 K HN 0.644 nan 8.250 nan 0.000 0.460 230 H N -0.674 118.343 119.070 -0.088 0.000 2.533 230 H HA 0.116 4.672 4.556 0.001 0.000 0.271 230 H C 0.986 176.280 175.328 -0.057 0.000 1.000 230 H CA 0.552 56.561 56.048 -0.065 0.000 1.149 230 H CB 0.229 29.964 29.762 -0.046 0.000 1.375 230 H HN 0.460 nan 8.280 nan 0.000 0.582 231 G N 0.202 108.992 108.800 -0.015 0.000 2.143 231 G HA2 -0.253 3.708 3.960 0.001 0.000 0.249 231 G HA3 -0.253 3.708 3.960 0.001 0.000 0.249 231 G C 0.215 175.114 174.900 -0.002 0.000 0.981 231 G CA 0.446 45.531 45.100 -0.025 0.000 0.665 231 G HN 0.505 nan 8.290 nan 0.000 0.528 232 V N -2.389 117.533 119.914 0.012 0.000 2.769 232 V HA 0.956 5.077 4.120 0.001 0.000 0.312 232 V C 0.582 176.676 176.094 -0.001 0.000 1.058 232 V CA -0.706 61.597 62.300 0.006 0.000 0.952 232 V CB 1.658 33.490 31.823 0.015 0.000 1.019 232 V HN 1.726 nan 8.190 nan 0.000 0.445 233 A N 2.565 125.382 122.820 -0.005 0.000 2.440 233 A HA 0.858 5.179 4.320 0.001 0.000 0.251 233 A C 0.419 177.995 177.584 -0.012 0.000 1.089 233 A CA 0.429 52.464 52.037 -0.004 0.000 0.779 233 A CB 0.028 19.028 19.000 -0.001 0.000 1.022 233 A HN 2.327 nan 8.150 nan 0.000 0.492 234 A N 1.885 124.692 122.820 -0.022 0.000 2.567 234 A HA 0.728 5.049 4.320 0.001 0.000 0.289 234 A C -0.786 176.763 177.584 -0.058 0.000 1.177 234 A CA -0.655 51.360 52.037 -0.037 0.000 0.694 234 A CB 0.540 19.512 19.000 -0.047 0.000 1.292 234 A HN 0.737 nan 8.150 nan 0.000 0.425 235 I N 1.719 122.247 120.570 -0.070 0.000 2.312 235 I HA 0.280 4.451 4.170 0.001 0.000 0.291 235 I C -0.047 175.953 176.117 -0.194 0.000 1.031 235 I CA 0.136 61.374 61.300 -0.104 0.000 1.293 235 I CB 1.419 39.390 38.000 -0.047 0.000 1.403 235 I HN 0.527 nan 8.210 nan 0.000 0.484 236 T N 4.465 118.790 114.554 -0.383 0.000 2.845 236 T HA 0.298 4.648 4.350 0.001 0.000 0.288 236 T C 0.118 174.457 174.700 -0.601 0.000 0.980 236 T CA -0.358 61.420 62.100 -0.536 0.000 1.071 236 T CB 0.909 69.222 68.868 -0.925 0.000 0.941 236 T HN 0.475 nan 8.240 nan 0.000 0.487 237 T N 3.226 117.521 114.554 -0.432 0.000 2.786 237 T HA 0.546 4.896 4.350 0.001 0.000 0.283 237 T C 0.529 175.034 174.700 -0.325 0.000 0.992 237 T CA -0.843 60.960 62.100 -0.494 0.000 0.954 237 T CB 1.079 69.701 68.868 -0.410 0.000 0.934 237 T HN 0.769 nan 8.240 nan 0.000 0.440 238 T N -0.346 114.061 114.554 -0.246 0.000 2.944 238 T HA 0.440 4.790 4.350 0.001 0.000 0.284 238 T C 1.101 175.763 174.700 -0.063 0.000 1.010 238 T CA -0.997 61.059 62.100 -0.073 0.000 1.025 238 T CB 1.385 70.320 68.868 0.112 0.000 1.079 238 T HN 0.607 nan 8.240 nan 0.000 0.516 239 K N 0.077 120.457 120.400 -0.033 0.000 2.379 239 K HA 0.486 4.806 4.320 0.001 0.000 0.194 239 K C 0.953 177.544 176.600 -0.016 0.000 1.031 239 K CA -0.038 56.229 56.287 -0.034 0.000 1.037 239 K CB -0.275 32.201 32.500 -0.040 0.000 0.824 239 K HN 1.226 nan 8.250 nan 0.000 0.516 240 G N 1.457 110.272 108.800 0.025 0.000 2.788 240 G HA2 -0.184 3.776 3.960 0.001 0.000 0.686 240 G HA3 -0.184 3.776 3.960 0.001 0.000 0.686 240 G C -1.780 173.112 174.900 -0.012 0.000 1.147 240 G CA -0.606 44.515 45.100 0.036 0.000 0.755 240 G HN 0.306 nan 8.290 nan 0.000 0.634 241 N N 0.814 119.516 118.700 0.005 0.000 2.518 241 N HA 0.333 5.073 4.740 0.001 0.000 0.254 241 N C 0.991 176.474 175.510 -0.045 0.000 0.979 241 N CA -0.582 52.447 53.050 -0.036 0.000 0.930 241 N CB 1.217 39.703 38.487 -0.002 0.000 1.152 241 N HN 0.615 nan 8.380 nan 0.000 0.505 242 E N 1.308 121.396 120.200 -0.187 0.000 2.502 242 E HA -0.038 4.313 4.350 0.001 0.000 0.194 242 E C -0.311 176.230 176.600 -0.097 0.000 1.062 242 E CA 0.475 56.766 56.400 -0.182 0.000 0.867 242 E CB 0.093 29.644 29.700 -0.248 0.000 0.888 242 E HN 0.673 nan 8.360 nan 0.000 0.510 243 H N -0.440 118.710 119.070 0.133 0.000 2.507 243 H HA 0.232 4.788 4.556 0.001 0.000 0.281 243 H C -0.414 175.095 175.328 0.301 0.000 1.160 243 H CA -0.913 55.258 56.048 0.205 0.000 0.981 243 H CB 0.057 29.930 29.762 0.186 0.000 1.665 243 H HN 0.012 nan 8.280 nan 0.000 0.554 244 C N 1.566 121.080 119.300 0.356 0.000 2.366 244 C HA 0.566 5.027 4.460 0.001 0.000 0.345 244 C C -0.144 175.104 174.990 0.430 0.000 1.209 244 C CA -0.729 58.489 59.018 0.334 0.000 2.050 244 C CB -0.612 27.343 27.740 0.357 0.000 2.359 244 C HN 0.600 nan 8.230 nan 0.000 0.527 245 F N -0.520 119.601 119.950 0.285 0.000 2.645 245 F HA 0.752 5.280 4.527 0.001 0.000 0.310 245 F C -0.908 175.049 175.800 0.261 0.000 1.102 245 F CA -1.366 56.773 58.000 0.232 0.000 0.952 245 F CB 0.265 39.378 39.000 0.189 0.000 1.326 245 F HN 0.235 nan 8.300 nan 0.000 0.456 246 V N 3.011 123.139 119.914 0.357 0.000 2.530 246 V HA 0.313 4.433 4.120 0.001 0.000 0.282 246 V C 0.144 176.424 176.094 0.309 0.000 1.048 246 V CA -0.339 62.114 62.300 0.256 0.000 0.997 246 V CB 1.102 33.045 31.823 0.201 0.000 0.987 246 V HN 0.615 nan 8.190 nan 0.000 0.477 247 I N 5.804 126.507 120.570 0.222 0.000 2.362 247 I HA 0.378 4.549 4.170 0.001 0.000 0.289 247 I C -0.395 175.836 176.117 0.190 0.000 0.994 247 I CA -0.393 61.048 61.300 0.236 0.000 1.158 247 I CB 1.485 39.613 38.000 0.214 0.000 1.315 247 I HN 0.358 nan 8.210 nan 0.000 0.451 248 L N 7.327 128.667 121.223 0.195 0.000 2.265 248 L HA 0.391 4.731 4.340 0.001 0.000 0.288 248 L C 0.494 177.482 176.870 0.195 0.000 1.058 248 L CA -0.369 54.576 54.840 0.175 0.000 0.809 248 L CB 0.536 42.699 42.059 0.174 0.000 1.179 248 L HN 0.690 nan 8.230 nan 0.000 0.429 249 R N 1.535 122.141 120.500 0.177 0.000 2.569 249 R HA 0.439 4.779 4.340 0.001 0.000 0.422 249 R C 0.381 176.789 176.300 0.180 0.000 0.980 249 R CA -0.081 56.138 56.100 0.197 0.000 1.164 249 R CB -0.056 30.353 30.300 0.183 0.000 1.520 249 R HN 0.613 nan 8.270 nan 0.000 0.567 250 G N -0.372 108.523 108.800 0.158 0.000 2.633 250 G HA2 0.167 4.128 3.960 0.001 0.000 0.263 250 G HA3 0.167 4.128 3.960 0.001 0.000 0.263 250 G C 0.282 175.241 174.900 0.099 0.000 1.310 250 G CA 0.157 45.333 45.100 0.126 0.000 0.914 250 G HN 1.213 nan 8.290 nan 0.000 0.569 251 G N -2.714 106.136 108.800 0.083 0.000 2.351 251 G HA2 0.499 4.459 3.960 0.001 0.000 0.279 251 G HA3 0.499 4.459 3.960 0.001 0.000 0.279 251 G C 0.502 175.433 174.900 0.051 0.000 1.297 251 G CA 0.507 45.647 45.100 0.066 0.000 0.886 251 G HN 0.929 nan 8.290 nan 0.000 0.493 252 K N 0.216 120.640 120.400 0.040 0.000 2.074 252 K HA -0.164 4.157 4.320 0.001 0.000 0.209 252 K C 2.369 178.983 176.600 0.025 0.000 1.048 252 K CA 1.882 58.188 56.287 0.031 0.000 0.926 252 K CB -0.158 32.356 32.500 0.025 0.000 0.713 252 K HN 0.515 nan 8.250 nan 0.000 0.444 253 K N 0.164 120.577 120.400 0.023 0.000 2.555 253 K HA 0.015 4.335 4.320 0.001 0.000 0.193 253 K C 0.487 177.093 176.600 0.010 0.000 1.032 253 K CA 0.788 57.084 56.287 0.014 0.000 1.004 253 K CB 0.268 32.776 32.500 0.012 0.000 0.804 253 K HN 0.190 nan 8.250 nan 0.000 0.496 254 G N 0.067 108.878 108.800 0.018 0.000 2.353 254 G HA2 -0.122 3.839 3.960 0.001 0.000 0.615 254 G HA3 -0.122 3.839 3.960 0.001 0.000 0.615 254 G C -0.658 174.256 174.900 0.022 0.000 1.280 254 G CA -0.535 44.573 45.100 0.013 0.000 1.000 254 G HN 0.347 nan 8.290 nan 0.000 0.516 255 T N -1.587 112.972 114.554 0.008 0.000 2.868 255 T HA 0.538 4.888 4.350 0.001 0.000 0.292 255 T C 0.630 175.282 174.700 -0.080 0.000 1.028 255 T CA 0.433 62.551 62.100 0.029 0.000 1.059 255 T CB 1.459 70.371 68.868 0.073 0.000 0.991 255 T HN 1.824 nan 8.240 nan 0.000 0.531 256 N N -0.339 118.345 118.700 -0.027 0.000 2.545 256 N HA 0.057 4.798 4.740 0.001 0.000 0.283 256 N C -0.116 175.403 175.510 0.014 0.000 1.596 256 N CA -0.792 52.230 53.050 -0.047 0.000 0.862 256 N CB -0.773 37.730 38.487 0.026 0.000 1.422 256 N HN 0.851 nan 8.380 nan 0.000 0.489 257 Y N -0.898 119.430 120.300 0.046 0.000 2.462 257 Y HA 0.352 4.903 4.550 0.001 0.000 0.261 257 Y C 0.109 176.024 175.900 0.026 0.000 1.146 257 Y CA -1.072 57.056 58.100 0.047 0.000 1.283 257 Y CB -0.175 38.305 38.460 0.033 0.000 1.090 257 Y HN 0.040 nan 8.280 nan 0.000 0.526 258 D N 0.899 121.141 120.400 -0.263 0.000 2.383 258 D HA 0.198 4.839 4.640 0.001 0.000 0.248 258 D C 1.258 177.534 176.300 -0.041 0.000 1.170 258 D CA 0.259 54.171 54.000 -0.146 0.000 0.977 258 D CB 1.886 42.522 40.800 -0.273 0.000 1.120 258 D HN 0.210 nan 8.370 nan 0.000 0.481 259 A N 1.160 123.972 122.820 -0.014 0.000 1.948 259 A HA -0.240 4.080 4.320 0.001 0.000 0.220 259 A C 2.139 179.719 177.584 -0.007 0.000 1.177 259 A CA 1.551 53.589 52.037 0.002 0.000 0.636 259 A CB -0.563 18.441 19.000 0.006 0.000 0.815 259 A HN 0.664 nan 8.150 nan 0.000 0.449 260 K N -0.395 119.989 120.400 -0.027 0.000 2.062 260 K HA -0.043 4.278 4.320 0.001 0.000 0.205 260 K C 2.384 178.973 176.600 -0.017 0.000 1.051 260 K CA 1.349 57.623 56.287 -0.021 0.000 0.941 260 K CB -0.149 32.333 32.500 -0.030 0.000 0.719 260 K HN 0.451 nan 8.250 nan 0.000 0.440 261 S N 0.782 116.463 115.700 -0.032 0.000 2.368 261 S HA -0.109 4.362 4.470 0.001 0.000 0.225 261 S C 2.104 176.712 174.600 0.013 0.000 1.030 261 S CA 1.006 59.196 58.200 -0.016 0.000 0.999 261 S CB -0.199 62.977 63.200 -0.039 0.000 0.844 261 S HN 0.025 nan 8.310 nan 0.000 0.459 262 V N 2.261 122.188 119.914 0.021 0.000 2.255 262 V HA -0.271 3.850 4.120 0.001 0.000 0.247 262 V C 2.711 178.827 176.094 0.036 0.000 1.051 262 V CA 1.857 64.183 62.300 0.043 0.000 1.018 262 V CB -1.302 30.552 31.823 0.052 0.000 0.641 262 V HN 0.551 nan 8.190 nan 0.000 0.445 263 A N -0.798 122.036 122.820 0.024 0.000 1.892 263 A HA -0.345 3.976 4.320 0.001 0.000 0.218 263 A C 2.256 179.853 177.584 0.022 0.000 1.188 263 A CA 2.395 54.445 52.037 0.021 0.000 0.631 263 A CB -0.645 18.363 19.000 0.013 0.000 0.822 263 A HN 0.649 nan 8.150 nan 0.000 0.447 264 E N -0.537 119.674 120.200 0.018 0.000 2.058 264 E HA -0.152 4.199 4.350 0.001 0.000 0.194 264 E C 2.274 178.891 176.600 0.028 0.000 0.997 264 E CA 1.063 57.474 56.400 0.019 0.000 0.801 264 E CB -0.267 29.441 29.700 0.013 0.000 0.746 264 E HN 0.584 nan 8.360 nan 0.000 0.450 265 A N 1.208 124.051 122.820 0.038 0.000 1.865 265 A HA -0.257 4.064 4.320 0.001 0.000 0.217 265 A C 2.023 179.638 177.584 0.052 0.000 1.191 265 A CA 1.956 54.024 52.037 0.051 0.000 0.623 265 A CB -0.465 18.576 19.000 0.068 0.000 0.826 265 A HN 0.131 nan 8.150 nan 0.000 0.444 266 K N -0.418 120.011 120.400 0.048 0.000 2.103 266 K HA -0.096 4.225 4.320 0.001 0.000 0.207 266 K C 2.125 178.748 176.600 0.038 0.000 1.048 266 K CA 1.181 57.495 56.287 0.046 0.000 0.930 266 K CB -0.314 32.210 32.500 0.040 0.000 0.716 266 K HN 0.475 nan 8.250 nan 0.000 0.444 267 A N 0.667 123.506 122.820 0.032 0.000 2.067 267 A HA -0.165 4.156 4.320 0.001 0.000 0.219 267 A C 1.788 179.388 177.584 0.027 0.000 1.158 267 A CA 1.177 53.230 52.037 0.026 0.000 0.661 267 A CB -0.157 18.856 19.000 0.021 0.000 0.801 267 A HN 0.298 nan 8.150 nan 0.000 0.452 268 Q N -0.823 118.996 119.800 0.031 0.000 2.392 268 Q HA 0.273 4.614 4.340 0.001 0.000 0.203 268 Q C -0.382 175.640 176.000 0.036 0.000 0.917 268 Q CA -0.205 55.616 55.803 0.030 0.000 0.939 268 Q CB 0.129 28.885 28.738 0.030 0.000 1.063 268 Q HN 0.567 nan 8.270 nan 0.000 0.516 269 L N 2.934 124.184 121.223 0.044 0.000 2.319 269 L HA 0.270 4.610 4.340 0.001 0.000 0.280 269 L C -1.963 174.934 176.870 0.045 0.000 1.099 269 L CA -1.914 52.957 54.840 0.052 0.000 0.828 269 L CB 0.110 42.208 42.059 0.064 0.000 1.150 269 L HN -0.031 nan 8.230 nan 0.000 0.442 270 P HA 0.138 nan 4.420 nan 0.000 0.273 270 P C -0.525 176.799 177.300 0.041 0.000 1.250 270 P CA -0.565 62.559 63.100 0.039 0.000 0.793 270 P CB 0.518 32.243 31.700 0.040 0.000 1.011 271 A N 0.220 123.060 122.820 0.034 0.000 2.483 271 A HA 0.430 4.750 4.320 0.001 0.000 0.238 271 A C 1.406 179.012 177.584 0.037 0.000 1.070 271 A CA 0.745 52.801 52.037 0.032 0.000 0.770 271 A CB -1.321 17.694 19.000 0.025 0.000 1.008 271 A HN 0.912 nan 8.150 nan 0.000 0.497 272 G N 0.898 109.722 108.800 0.040 0.000 2.195 272 G HA2 -0.203 3.758 3.960 0.001 0.000 0.246 272 G HA3 -0.203 3.758 3.960 0.001 0.000 0.246 272 G C 0.572 175.511 174.900 0.065 0.000 0.984 272 G CA 0.356 45.483 45.100 0.045 0.000 0.633 272 G HN 1.170 nan 8.290 nan 0.000 0.525 273 S N 1.454 117.196 115.700 0.070 0.000 2.572 273 S HA 0.420 4.891 4.470 0.001 0.000 0.279 273 S C 0.757 175.422 174.600 0.108 0.000 1.341 273 S CA -0.369 57.888 58.200 0.095 0.000 1.043 273 S CB 0.614 63.868 63.200 0.090 0.000 0.887 273 S HN 0.481 nan 8.310 nan 0.000 0.516 274 N N 0.796 119.587 118.700 0.152 0.000 2.364 274 N HA 0.308 5.048 4.740 0.001 0.000 0.264 274 N C 0.632 176.210 175.510 0.114 0.000 1.263 274 N CA -0.228 52.908 53.050 0.143 0.000 0.959 274 N CB 0.176 38.792 38.487 0.214 0.000 1.204 274 N HN 0.665 nan 8.380 nan 0.000 0.550 275 G N -0.336 108.489 108.800 0.040 0.000 2.606 275 G HA2 0.393 4.353 3.960 0.001 0.000 0.252 275 G HA3 0.393 4.353 3.960 0.001 0.000 0.252 275 G C -0.019 174.916 174.900 0.057 0.000 1.206 275 G CA -0.406 44.705 45.100 0.018 0.000 0.861 275 G HN 0.348 nan 8.290 nan 0.000 0.561 276 L N 0.233 121.505 121.223 0.082 0.000 2.357 276 L HA 0.514 4.854 4.340 0.001 0.000 0.273 276 L C 0.488 177.436 176.870 0.129 0.000 1.080 276 L CA -0.455 54.480 54.840 0.159 0.000 0.803 276 L CB 1.627 43.767 42.059 0.136 0.000 1.174 276 L HN 0.486 nan 8.230 nan 0.000 0.443 277 M N 3.030 122.780 119.600 0.249 0.000 2.528 277 M HA 0.565 5.046 4.480 0.001 0.000 0.321 277 M C -1.442 174.979 176.300 0.202 0.000 1.153 277 M CA -0.407 55.011 55.300 0.196 0.000 0.951 277 M CB 1.903 34.712 32.600 0.348 0.000 1.705 277 M HN 0.438 nan 8.290 nan 0.000 0.451 278 I N 3.227 123.895 120.570 0.163 0.000 2.389 278 I HA 0.255 4.425 4.170 0.001 0.000 0.288 278 I C -0.910 175.329 176.117 0.203 0.000 0.999 278 I CA -0.698 60.733 61.300 0.220 0.000 1.129 278 I CB 1.634 39.802 38.000 0.279 0.000 1.288 278 I HN 0.614 nan 8.210 nan 0.000 0.444 279 D N 5.657 126.191 120.400 0.224 0.000 2.295 279 D HA 0.084 4.725 4.640 0.001 0.000 0.248 279 D C 0.459 176.937 176.300 0.296 0.000 1.154 279 D CA 0.075 54.197 54.000 0.205 0.000 0.857 279 D CB 0.787 41.736 40.800 0.247 0.000 1.117 279 D HN 0.275 nan 8.370 nan 0.000 0.468 280 Y N 1.708 122.015 120.300 0.012 0.000 2.457 280 Y HA 0.024 4.575 4.550 0.001 0.000 0.292 280 Y C 1.748 177.603 175.900 -0.075 0.000 1.125 280 Y CA 0.051 58.108 58.100 -0.072 0.000 1.254 280 Y CB -0.481 37.924 38.460 -0.091 0.000 1.012 280 Y HN 0.264 nan 8.280 nan 0.000 0.555 281 S N -2.190 113.566 115.700 0.092 0.000 2.623 281 S HA 0.423 4.893 4.470 0.001 0.000 0.287 281 S C -0.247 174.310 174.600 -0.072 0.000 1.123 281 S CA 0.243 58.376 58.200 -0.111 0.000 1.016 281 S CB 0.269 63.251 63.200 -0.363 0.000 1.233 281 S HN 0.533 nan 8.310 nan 0.000 0.512 282 H N -0.890 118.230 119.070 0.082 0.000 1.452 282 H HA -0.221 4.336 4.556 0.001 0.000 0.090 282 H C 1.452 176.831 175.328 0.084 0.000 0.789 282 H CA 1.047 57.143 56.048 0.079 0.000 1.901 282 H CB -1.616 28.194 29.762 0.079 0.000 2.257 282 H HN 0.726 nan 8.280 nan 0.000 0.961 283 G N -0.268 108.673 108.800 0.235 0.000 2.507 283 G HA2 -0.342 3.618 3.960 0.001 0.000 0.221 283 G HA3 -0.342 3.618 3.960 0.001 0.000 0.221 283 G C 1.276 176.271 174.900 0.158 0.000 1.119 283 G CA 1.531 46.726 45.100 0.159 0.000 0.751 283 G HN 0.557 nan 8.290 nan 0.000 0.574 284 N N 0.048 118.859 118.700 0.186 0.000 2.463 284 N HA 0.046 4.786 4.740 0.001 0.000 0.181 284 N C 1.876 177.464 175.510 0.131 0.000 1.078 284 N CA 0.440 53.625 53.050 0.226 0.000 0.902 284 N CB 0.281 38.934 38.487 0.278 0.000 0.970 284 N HN 0.173 nan 8.380 nan 0.000 0.451 285 S N 0.000 115.743 115.700 0.071 0.000 2.535 285 S HA 0.146 4.616 4.470 0.001 0.000 0.214 285 S C 0.058 174.672 174.600 0.024 0.000 0.980 285 S CA -0.356 57.853 58.200 0.015 0.000 0.907 285 S CB -0.080 63.114 63.200 -0.011 0.000 0.790 285 S HN 0.376 nan 8.310 nan 0.000 0.510 286 N N 1.352 120.085 118.700 0.055 0.000 2.727 286 N HA -0.186 4.555 4.740 0.001 0.000 0.249 286 N C -0.592 174.933 175.510 0.025 0.000 1.048 286 N CA 0.339 53.416 53.050 0.044 0.000 0.714 286 N CB -0.749 37.760 38.487 0.036 0.000 0.959 286 N HN 0.202 nan 8.380 nan 0.000 0.544 287 K N -1.599 118.820 120.400 0.032 0.000 3.251 287 K HA -0.185 4.135 4.320 0.001 0.000 0.282 287 K C -1.288 175.318 176.600 0.009 0.000 1.201 287 K CA 1.216 57.522 56.287 0.031 0.000 0.827 287 K CB -0.980 31.539 32.500 0.032 0.000 1.286 287 K HN 0.575 nan 8.250 nan 0.000 0.503 288 D N -0.613 119.778 120.400 -0.015 0.000 2.591 288 D HA 0.157 4.798 4.640 0.001 0.000 0.222 288 D C 0.629 176.858 176.300 -0.119 0.000 1.360 288 D CA -0.762 53.181 54.000 -0.095 0.000 0.967 288 D CB 0.255 40.970 40.800 -0.142 0.000 1.456 288 D HN -0.055 nan 8.370 nan 0.000 0.588 289 F N 3.309 123.240 119.950 -0.031 0.000 2.250 289 F HA 0.010 4.538 4.527 0.001 0.000 0.301 289 F C 1.626 177.403 175.800 -0.038 0.000 1.077 289 F CA 0.729 58.705 58.000 -0.040 0.000 1.348 289 F CB -0.424 38.556 39.000 -0.034 0.000 1.040 289 F HN 0.196 nan 8.300 nan 0.000 0.509 290 R N 0.674 120.723 120.500 -0.751 0.000 2.241 290 R HA -0.097 4.244 4.340 0.001 0.000 0.224 290 R C 1.400 177.580 176.300 -0.200 0.000 1.101 290 R CA 1.049 56.886 56.100 -0.437 0.000 0.995 290 R CB -0.679 29.318 30.300 -0.505 0.000 0.870 290 R HN 0.347 nan 8.270 nan 0.000 0.463 291 N N 0.763 119.360 118.700 -0.171 0.000 2.457 291 N HA -0.093 4.647 4.740 0.001 0.000 0.180 291 N C 1.373 176.792 175.510 -0.151 0.000 1.050 291 N CA 0.720 53.688 53.050 -0.136 0.000 0.906 291 N CB 0.087 38.511 38.487 -0.105 0.000 0.968 291 N HN 0.373 nan 8.380 nan 0.000 0.445 292 Q N 0.279 120.028 119.800 -0.084 0.000 2.112 292 Q HA -0.118 4.222 4.340 0.001 0.000 0.206 292 Q C -0.731 175.169 176.000 -0.167 0.000 0.987 292 Q CA 1.508 57.270 55.803 -0.068 0.000 0.858 292 Q CB -0.869 27.919 28.738 0.084 0.000 0.905 292 Q HN 0.367 nan 8.270 nan 0.000 0.420 293 P HA -0.124 nan 4.420 nan 0.000 0.221 293 P C 0.576 177.749 177.300 -0.210 0.000 1.150 293 P CA 1.212 64.231 63.100 -0.135 0.000 0.800 293 P CB 0.047 31.704 31.700 -0.072 0.000 0.787 294 K N -0.675 119.594 120.400 -0.219 0.000 2.103 294 K HA -0.041 4.279 4.320 0.001 0.000 0.204 294 K C 1.853 178.233 176.600 -0.368 0.000 1.052 294 K CA 1.025 57.181 56.287 -0.218 0.000 0.945 294 K CB -0.632 31.775 32.500 -0.156 0.000 0.722 294 K HN -0.014 nan 8.250 nan 0.000 0.443 295 V N 1.765 121.313 119.914 -0.611 0.000 2.358 295 V HA -0.241 3.880 4.120 0.001 0.000 0.246 295 V C 1.999 177.537 176.094 -0.927 0.000 1.047 295 V CA 1.807 63.474 62.300 -1.055 0.000 1.035 295 V CB -0.656 30.459 31.823 -1.180 0.000 0.658 295 V HN 0.369 nan 8.190 nan 0.000 0.452 296 N N 0.813 118.920 118.700 -0.987 0.000 2.061 296 N HA -0.218 4.523 4.740 0.001 0.000 0.193 296 N C 1.482 176.808 175.510 -0.306 0.000 1.030 296 N CA 2.022 54.649 53.050 -0.705 0.000 0.856 296 N CB -0.281 38.019 38.487 -0.311 0.000 1.023 296 N HN 0.459 nan 8.380 nan 0.000 0.424 297 D N -0.755 119.503 120.400 -0.236 0.000 2.117 297 D HA -0.076 4.565 4.640 0.001 0.000 0.198 297 D C 2.014 178.267 176.300 -0.078 0.000 0.982 297 D CA 0.711 54.641 54.000 -0.118 0.000 0.828 297 D CB -0.348 40.398 40.800 -0.090 0.000 0.967 297 D HN 0.121 nan 8.370 nan 0.000 0.464 298 V N 0.603 120.469 119.914 -0.080 0.000 2.427 298 V HA -0.165 3.956 4.120 0.001 0.000 0.248 298 V C 2.596 178.715 176.094 0.040 0.000 1.051 298 V CA 0.869 63.187 62.300 0.030 0.000 1.048 298 V CB -0.257 31.681 31.823 0.192 0.000 0.666 298 V HN 0.050 nan 8.190 nan 0.000 0.456 299 V N -1.192 118.713 119.914 -0.014 0.000 2.358 299 V HA -0.267 3.853 4.120 0.001 0.000 0.246 299 V C 2.507 178.627 176.094 0.042 0.000 1.047 299 V CA 2.109 64.435 62.300 0.043 0.000 1.035 299 V CB -0.695 31.165 31.823 0.062 0.000 0.658 299 V HN 0.630 nan 8.190 nan 0.000 0.452 300 C N -0.366 118.940 119.300 0.011 0.000 2.425 300 C HA -0.157 4.303 4.460 0.001 0.000 0.277 300 C C 2.743 177.741 174.990 0.014 0.000 1.280 300 C CA 1.315 60.343 59.018 0.017 0.000 1.744 300 C CB -0.825 26.915 27.740 0.000 0.000 1.989 300 C HN 0.661 nan 8.230 nan 0.000 0.491 301 E N 0.371 120.577 120.200 0.010 0.000 2.047 301 E HA -0.231 4.119 4.350 0.001 0.000 0.191 301 E C 2.227 178.839 176.600 0.020 0.000 0.987 301 E CA 1.175 57.582 56.400 0.012 0.000 0.799 301 E CB -0.098 29.609 29.700 0.012 0.000 0.752 301 E HN 0.675 nan 8.360 nan 0.000 0.449 302 Q N 0.198 120.017 119.800 0.031 0.000 2.061 302 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 302 Q C 2.337 178.355 176.000 0.030 0.000 0.984 302 Q CA 1.724 57.547 55.803 0.034 0.000 0.846 302 Q CB -0.184 28.583 28.738 0.049 0.000 0.902 302 Q HN 0.397 nan 8.270 nan 0.000 0.421 303 I N 0.679 121.268 120.570 0.032 0.000 2.163 303 I HA -0.258 3.912 4.170 0.001 0.000 0.240 303 I C 2.466 178.593 176.117 0.017 0.000 1.081 303 I CA 0.957 62.272 61.300 0.026 0.000 1.353 303 I CB -0.482 37.536 38.000 0.030 0.000 1.054 303 I HN 0.169 nan 8.210 nan 0.000 0.407 304 A N 0.744 123.573 122.820 0.014 0.000 2.024 304 A HA -0.224 4.096 4.320 0.001 0.000 0.220 304 A C 1.780 179.369 177.584 0.008 0.000 1.164 304 A CA 2.150 54.192 52.037 0.009 0.000 0.643 304 A CB -0.849 18.155 19.000 0.006 0.000 0.806 304 A HN 0.492 nan 8.150 nan 0.000 0.451 305 N N -1.479 117.228 118.700 0.010 0.000 2.336 305 N HA 0.340 5.080 4.740 0.001 0.000 0.189 305 N C 0.809 176.325 175.510 0.010 0.000 1.113 305 N CA 0.952 54.008 53.050 0.009 0.000 0.858 305 N CB 0.590 39.082 38.487 0.010 0.000 0.970 305 N HN 0.586 nan 8.380 nan 0.000 0.471 306 G N 0.441 109.248 108.800 0.011 0.000 2.159 306 G HA2 -0.239 3.722 3.960 0.001 0.000 0.170 306 G HA3 -0.239 3.722 3.960 0.001 0.000 0.170 306 G C -0.259 174.649 174.900 0.013 0.000 1.007 306 G CA -0.522 44.584 45.100 0.010 0.000 0.672 306 G HN 0.286 nan 8.290 nan 0.000 0.507 307 E N 1.342 121.552 120.200 0.017 0.000 2.159 307 E HA 0.323 4.673 4.350 0.001 0.000 0.272 307 E C 1.238 177.850 176.600 0.019 0.000 1.138 307 E CA -0.143 56.270 56.400 0.022 0.000 0.915 307 E CB -0.039 29.679 29.700 0.030 0.000 1.028 307 E HN 0.285 nan 8.360 nan 0.000 0.423 308 N N 3.593 122.303 118.700 0.016 0.000 2.353 308 N HA 0.016 4.757 4.740 0.001 0.000 0.185 308 N C 0.710 176.228 175.510 0.013 0.000 1.098 308 N CA 0.700 53.757 53.050 0.011 0.000 0.872 308 N CB 0.503 38.994 38.487 0.008 0.000 0.970 308 N HN 0.498 nan 8.380 nan 0.000 0.467 309 A N 0.698 123.532 122.820 0.022 0.000 2.119 309 A HA 0.118 4.439 4.320 0.001 0.000 0.216 309 A C 1.047 178.650 177.584 0.032 0.000 1.152 309 A CA 0.148 52.202 52.037 0.029 0.000 0.708 309 A CB -0.183 18.841 19.000 0.039 0.000 0.805 309 A HN 0.133 nan 8.150 nan 0.000 0.460 310 I N 1.574 122.164 120.570 0.032 0.000 2.347 310 I HA 0.066 4.236 4.170 0.001 0.000 0.294 310 I C 1.368 177.486 176.117 0.002 0.000 1.090 310 I CA 0.279 61.600 61.300 0.036 0.000 1.314 310 I CB 1.091 39.126 38.000 0.059 0.000 1.423 310 I HN 0.307 nan 8.210 nan 0.000 0.503 311 T N 0.792 115.326 114.554 -0.033 0.000 3.010 311 T HA 0.335 4.686 4.350 0.001 0.000 0.257 311 T C 0.595 175.220 174.700 -0.125 0.000 1.020 311 T CA -0.148 61.902 62.100 -0.084 0.000 0.938 311 T CB 0.531 69.322 68.868 -0.128 0.000 1.049 311 T HN 0.591 nan 8.240 nan 0.000 0.522 312 G N 0.936 109.674 108.800 -0.104 0.000 2.696 312 G HA2 0.619 4.580 3.960 0.001 0.000 0.295 312 G HA3 0.619 4.580 3.960 0.001 0.000 0.295 312 G C -1.323 173.536 174.900 -0.068 0.000 1.398 312 G CA -0.372 44.649 45.100 -0.131 0.000 0.920 312 G HN 0.839 nan 8.290 nan 0.000 0.492 313 V N -1.080 118.753 119.914 -0.136 0.000 3.040 313 V HA 0.918 5.039 4.120 0.001 0.000 0.312 313 V C -0.505 175.418 176.094 -0.284 0.000 1.115 313 V CA -1.225 60.940 62.300 -0.225 0.000 0.998 313 V CB 2.008 33.580 31.823 -0.418 0.000 1.042 313 V HN 0.998 nan 8.190 nan 0.000 0.433 314 M N 3.369 122.781 119.600 -0.312 0.000 2.464 314 M HA 0.779 5.259 4.480 0.001 0.000 0.308 314 M C -2.003 174.115 176.300 -0.304 0.000 1.127 314 M CA -0.628 54.539 55.300 -0.222 0.000 0.913 314 M CB 1.942 34.525 32.600 -0.028 0.000 1.689 314 M HN 0.800 nan 8.290 nan 0.000 0.445 315 I N 3.096 123.538 120.570 -0.214 0.000 2.534 315 I HA 0.309 4.479 4.170 0.001 0.000 0.288 315 I C -0.935 175.132 176.117 -0.084 0.000 1.077 315 I CA -0.609 60.599 61.300 -0.153 0.000 1.051 315 I CB 2.391 40.290 38.000 -0.169 0.000 1.234 315 I HN 0.669 nan 8.210 nan 0.000 0.425 316 E N 4.217 124.375 120.200 -0.071 0.000 2.046 316 E HA 0.373 4.724 4.350 0.001 0.000 0.279 316 E C -0.776 175.789 176.600 -0.058 0.000 0.989 316 E CA -0.225 56.118 56.400 -0.095 0.000 0.798 316 E CB 1.625 31.243 29.700 -0.136 0.000 1.086 316 E HN 0.445 nan 8.360 nan 0.000 0.399 317 S N 3.845 119.511 115.700 -0.057 0.000 2.571 317 S HA 0.440 4.910 4.470 0.001 0.000 0.284 317 S C -0.966 173.585 174.600 -0.082 0.000 1.128 317 S CA -0.771 57.445 58.200 0.027 0.000 0.970 317 S CB 1.102 64.416 63.200 0.189 0.000 1.039 317 S HN 0.456 nan 8.310 nan 0.000 0.485 318 N N 2.617 121.319 118.700 0.002 0.000 3.038 318 N HA 0.516 5.257 4.740 0.001 0.000 0.307 318 N C 1.254 176.919 175.510 0.258 0.000 1.441 318 N CA -0.741 52.271 53.050 -0.064 0.000 0.772 318 N CB 1.154 39.561 38.487 -0.133 0.000 1.651 318 N HN 0.621 nan 8.380 nan 0.000 0.593 319 I N 0.422 121.122 120.570 0.216 0.000 2.127 319 I HA -0.216 3.954 4.170 0.001 0.000 0.241 319 I C 0.336 176.563 176.117 0.183 0.000 1.075 319 I CA 1.154 62.598 61.300 0.239 0.000 1.334 319 I CB -0.167 37.886 38.000 0.087 0.000 1.040 319 I HN 0.336 nan 8.210 nan 0.000 0.405 320 N N 0.846 119.587 118.700 0.068 0.000 2.362 320 N HA 0.210 4.950 4.740 0.001 0.000 0.299 320 N C -0.683 174.784 175.510 -0.072 0.000 1.170 320 N CA -0.513 52.553 53.050 0.027 0.000 0.825 320 N CB 1.265 39.766 38.487 0.024 0.000 1.299 320 N HN 0.211 nan 8.380 nan 0.000 0.502 321 E N -0.205 119.913 120.200 -0.136 0.000 2.369 321 E HA 0.503 4.853 4.350 0.001 0.000 0.255 321 E C 0.594 176.913 176.600 -0.469 0.000 1.172 321 E CA -0.558 55.601 56.400 -0.403 0.000 0.932 321 E CB 0.460 29.894 29.700 -0.444 0.000 1.040 321 E HN 0.642 nan 8.360 nan 0.000 0.454 322 G N 1.081 109.354 108.800 -0.879 0.000 2.584 322 G HA2 -0.186 3.775 3.960 0.001 0.000 0.229 322 G HA3 -0.186 3.775 3.960 0.001 0.000 0.229 322 G C -0.670 174.088 174.900 -0.237 0.000 1.320 322 G CA 0.006 44.818 45.100 -0.479 0.000 0.891 322 G HN 1.217 nan 8.290 nan 0.000 0.573 323 N N -0.647 117.993 118.700 -0.100 0.000 3.243 323 N HA 0.641 5.382 4.740 0.001 0.000 0.280 323 N C -0.749 174.729 175.510 -0.053 0.000 1.545 323 N CA 0.152 53.160 53.050 -0.070 0.000 0.854 323 N CB 0.995 39.461 38.487 -0.036 0.000 1.612 323 N HN 1.630 nan 8.380 nan 0.000 0.577 324 Q N -1.422 118.338 119.800 -0.067 0.000 2.522 324 Q HA 0.604 4.944 4.340 0.001 0.000 0.285 324 Q C -0.657 175.292 176.000 -0.086 0.000 0.982 324 Q CA -1.257 54.505 55.803 -0.069 0.000 0.805 324 Q CB 1.327 30.016 28.738 -0.082 0.000 1.457 324 Q HN 0.730 nan 8.270 nan 0.000 0.394 325 G N 0.928 109.685 108.800 -0.071 0.000 2.569 325 G HA2 0.437 4.397 3.960 0.001 0.000 0.249 325 G HA3 0.437 4.397 3.960 0.001 0.000 0.249 325 G C -0.398 174.426 174.900 -0.127 0.000 1.216 325 G CA -0.789 44.263 45.100 -0.079 0.000 0.845 325 G HN 0.524 nan 8.290 nan 0.000 0.568 326 I N 2.703 123.191 120.570 -0.138 0.000 2.301 326 I HA 0.209 4.380 4.170 0.001 0.000 0.292 326 I C -1.364 174.681 176.117 -0.119 0.000 1.046 326 I CA -1.318 59.873 61.300 -0.181 0.000 1.282 326 I CB 1.173 39.040 38.000 -0.221 0.000 1.409 326 I HN 0.369 nan 8.210 nan 0.000 0.484 333 G N 0.457 109.234 108.800 -0.039 0.000 3.609 333 G HA2 0.488 4.448 3.960 0.001 0.000 0.280 333 G HA3 0.488 4.448 3.960 0.001 0.000 0.280 333 G C -0.087 174.796 174.900 -0.030 0.000 1.155 333 G CA -0.069 45.015 45.100 -0.027 0.000 0.876 333 G HN 0.265 nan 8.290 nan 0.000 0.535 334 L N 0.941 122.140 121.223 -0.040 0.000 2.485 334 L HA 0.185 4.525 4.340 0.001 0.000 0.275 334 L C 0.725 177.602 176.870 0.012 0.000 1.207 334 L CA 0.248 55.059 54.840 -0.048 0.000 0.855 334 L CB 0.479 42.490 42.059 -0.079 0.000 1.114 334 L HN 0.127 nan 8.230 nan 0.000 0.485 335 K N 2.636 123.041 120.400 0.009 0.000 2.298 335 K HA 0.124 4.444 4.320 0.001 0.000 0.280 335 K C -0.618 176.042 176.600 0.099 0.000 1.032 335 K CA -0.584 55.736 56.287 0.054 0.000 0.958 335 K CB 0.313 32.832 32.500 0.032 0.000 0.978 335 K HN 0.337 nan 8.250 nan 0.000 0.472 336 Y N 1.198 121.506 120.300 0.013 0.000 2.620 336 Y HA 0.066 4.616 4.550 0.000 0.000 0.330 336 Y C 1.280 177.193 175.900 0.020 0.000 1.186 336 Y CA 1.653 59.764 58.100 0.018 0.000 1.467 336 Y CB 0.345 38.807 38.460 0.002 0.000 1.262 336 Y HN 0.956 nan 8.280 nan 0.000 0.550 337 G N 3.479 111.955 108.800 -0.540 0.000 2.147 337 G HA2 -0.200 3.761 3.960 0.001 0.000 0.244 337 G HA3 -0.200 3.761 3.960 0.001 0.000 0.244 337 G C -0.912 173.898 174.900 -0.151 0.000 1.005 337 G CA 0.148 44.989 45.100 -0.432 0.000 0.713 337 G HN 0.756 nan 8.290 nan 0.000 0.515 338 V N 0.382 120.249 119.914 -0.079 0.000 2.540 338 V HA 0.708 4.828 4.120 0.001 0.000 0.302 338 V C 0.924 177.012 176.094 -0.010 0.000 1.035 338 V CA -0.165 62.104 62.300 -0.052 0.000 0.873 338 V CB 1.781 33.577 31.823 -0.047 0.000 0.992 338 V HN 0.616 nan 8.190 nan 0.000 0.428 339 S N 3.664 119.338 115.700 -0.043 0.000 2.552 339 S HA 0.132 4.603 4.470 0.001 0.000 0.289 339 S C 0.931 175.474 174.600 -0.095 0.000 1.304 339 S CA -0.036 58.150 58.200 -0.024 0.000 1.063 339 S CB 0.099 63.273 63.200 -0.044 0.000 0.848 339 S HN 0.730 nan 8.310 nan 0.000 0.499 340 I N 2.449 122.913 120.570 -0.177 0.000 3.875 340 I HA 0.239 4.409 4.170 0.001 0.000 0.329 340 I C 0.758 176.827 176.117 -0.080 0.000 1.295 340 I CA -0.219 60.921 61.300 -0.266 0.000 1.129 340 I CB -0.354 37.267 38.000 -0.633 0.000 1.008 340 I HN 0.643 nan 8.210 nan 0.000 0.413 341 T N -2.397 112.179 114.554 0.036 0.000 1.744 341 T HA 0.322 4.672 4.350 0.001 0.000 0.186 341 T C 0.048 174.790 174.700 0.069 0.000 0.723 341 T CA -0.379 61.787 62.100 0.110 0.000 1.264 341 T CB -0.262 68.730 68.868 0.207 0.000 3.334 341 T HN -0.001 nan 8.240 nan 0.000 0.421 342 D N 1.899 122.350 120.400 0.084 0.000 2.382 342 D HA 0.521 5.162 4.640 0.001 0.000 0.240 342 D C 0.135 176.444 176.300 0.014 0.000 1.146 342 D CA -0.026 54.011 54.000 0.062 0.000 0.897 342 D CB 0.579 41.429 40.800 0.083 0.000 1.197 342 D HN 0.812 nan 8.370 nan 0.000 0.432 343 A N 1.254 124.091 122.820 0.027 0.000 2.511 343 A HA 0.305 4.625 4.320 0.001 0.000 0.242 343 A C 0.001 177.542 177.584 -0.072 0.000 1.069 343 A CA -0.196 51.832 52.037 -0.015 0.000 0.763 343 A CB -0.047 19.068 19.000 0.192 0.000 1.001 343 A HN 0.615 nan 8.150 nan 0.000 0.498 344 C N 1.878 121.030 119.300 -0.247 0.000 2.595 344 C HA 0.657 5.118 4.460 0.001 0.000 0.338 344 C C 0.533 175.296 174.990 -0.378 0.000 1.219 344 C CA -0.697 58.199 59.018 -0.204 0.000 1.811 344 C CB 0.824 28.468 27.740 -0.160 0.000 2.313 344 C HN 0.853 nan 8.230 nan 0.000 0.499 345 I N 1.183 121.695 120.570 -0.097 0.000 2.696 345 I HA 0.578 4.749 4.170 0.001 0.000 0.284 345 I C 0.783 176.868 176.117 -0.053 0.000 1.129 345 I CA 0.236 61.525 61.300 -0.018 0.000 1.410 345 I CB -0.066 38.005 38.000 0.118 0.000 1.399 345 I HN 0.734 nan 8.210 nan 0.000 0.579 346 G N 3.697 112.480 108.800 -0.028 0.000 2.653 346 G HA2 -0.028 3.933 3.960 0.001 0.000 0.265 346 G HA3 -0.028 3.933 3.960 0.001 0.000 0.265 346 G C 0.263 175.249 174.900 0.143 0.000 1.237 346 G CA -0.590 44.545 45.100 0.057 0.000 0.946 346 G HN 1.072 nan 8.290 nan 0.000 0.522 347 W N -0.037 121.297 121.300 0.057 0.000 2.363 347 W HA -0.113 4.548 4.660 0.001 0.000 0.296 347 W C 1.859 178.393 176.519 0.025 0.000 1.212 347 W CA 1.655 59.033 57.345 0.055 0.000 1.260 347 W CB 0.203 29.680 29.460 0.027 0.000 1.131 347 W HN 0.671 nan 8.180 nan 0.000 0.530 348 E N -0.084 120.067 120.200 -0.083 0.000 2.072 348 E HA -0.146 4.205 4.350 0.001 0.000 0.190 348 E C 2.147 178.612 176.600 -0.225 0.000 0.982 348 E CA 2.348 58.638 56.400 -0.183 0.000 0.803 348 E CB -1.006 28.692 29.700 -0.002 0.000 0.755 348 E HN -0.005 nan 8.360 nan 0.000 0.453 349 T N 0.376 114.857 114.554 -0.120 0.000 2.759 349 T HA -0.169 4.181 4.350 0.001 0.000 0.269 349 T C 1.834 176.432 174.700 -0.169 0.000 1.042 349 T CA 1.812 63.855 62.100 -0.095 0.000 1.140 349 T CB -0.546 68.321 68.868 -0.002 0.000 0.864 349 T HN 0.226 nan 8.240 nan 0.000 0.455 350 T N 1.954 116.351 114.554 -0.262 0.000 2.684 350 T HA -0.112 4.239 4.350 0.001 0.000 0.267 350 T C 1.919 176.337 174.700 -0.470 0.000 1.036 350 T CA 1.231 63.129 62.100 -0.338 0.000 1.148 350 T CB -0.272 68.367 68.868 -0.381 0.000 0.863 350 T HN 0.545 nan 8.240 nan 0.000 0.436 351 E N 0.708 120.476 120.200 -0.719 0.000 2.110 351 E HA -0.153 4.198 4.350 0.001 0.000 0.193 351 E C 2.054 178.491 176.600 -0.273 0.000 0.988 351 E CA 1.083 57.154 56.400 -0.548 0.000 0.804 351 E CB -0.104 29.287 29.700 -0.515 0.000 0.745 351 E HN 0.453 nan 8.360 nan 0.000 0.458 352 D N 0.328 120.596 120.400 -0.221 0.000 2.097 352 D HA -0.120 4.521 4.640 0.001 0.000 0.197 352 D C 2.142 178.387 176.300 -0.092 0.000 0.984 352 D CA 0.733 54.659 54.000 -0.125 0.000 0.826 352 D CB -0.304 40.438 40.800 -0.096 0.000 0.973 352 D HN 0.002 nan 8.370 nan 0.000 0.460 353 V N 1.298 121.160 119.914 -0.088 0.000 2.287 353 V HA -0.230 3.891 4.120 0.001 0.000 0.248 353 V C 2.656 178.736 176.094 -0.024 0.000 1.053 353 V CA 1.258 63.540 62.300 -0.030 0.000 1.027 353 V CB -0.430 31.400 31.823 0.011 0.000 0.646 353 V HN 0.202 nan 8.190 nan 0.000 0.447 354 L N -0.957 120.222 121.223 -0.074 0.000 2.093 354 L HA -0.130 4.210 4.340 0.001 0.000 0.208 354 L C 2.762 179.603 176.870 -0.048 0.000 1.085 354 L CA 1.474 56.276 54.840 -0.063 0.000 0.755 354 L CB -0.544 41.454 42.059 -0.101 0.000 0.904 354 L HN 0.221 nan 8.230 nan 0.000 0.435 355 R N 0.044 120.507 120.500 -0.062 0.000 2.092 355 R HA -0.176 4.164 4.340 0.001 0.000 0.231 355 R C 2.298 178.580 176.300 -0.029 0.000 1.119 355 R CA 1.183 57.257 56.100 -0.044 0.000 0.970 355 R CB -0.126 30.144 30.300 -0.050 0.000 0.864 355 R HN 0.231 nan 8.270 nan 0.000 0.440 356 K N 0.888 121.271 120.400 -0.028 0.000 2.057 356 K HA -0.095 4.226 4.320 0.001 0.000 0.207 356 K C 2.066 178.664 176.600 -0.004 0.000 1.049 356 K CA 0.968 57.245 56.287 -0.017 0.000 0.931 356 K CB -0.088 32.399 32.500 -0.021 0.000 0.714 356 K HN 0.112 nan 8.250 nan 0.000 0.440 357 L N 0.098 121.326 121.223 0.008 0.000 2.056 357 L HA -0.152 4.189 4.340 0.001 0.000 0.207 357 L C 2.244 179.116 176.870 0.004 0.000 1.078 357 L CA 1.472 56.326 54.840 0.023 0.000 0.749 357 L CB -0.411 41.671 42.059 0.038 0.000 0.901 357 L HN 0.277 nan 8.230 nan 0.000 0.433 358 A N -0.262 122.554 122.820 -0.008 0.000 1.933 358 A HA -0.179 4.142 4.320 0.001 0.000 0.218 358 A C 2.428 180.007 177.584 -0.008 0.000 1.175 358 A CA 1.595 53.626 52.037 -0.011 0.000 0.628 358 A CB -0.695 18.296 19.000 -0.016 0.000 0.814 358 A HN 0.552 nan 8.150 nan 0.000 0.444 359 A N -0.062 122.753 122.820 -0.008 0.000 1.902 359 A HA 0.137 4.457 4.320 0.001 0.000 0.217 359 A C 2.505 180.087 177.584 -0.003 0.000 1.181 359 A CA 2.123 54.156 52.037 -0.007 0.000 0.623 359 A CB -1.010 17.985 19.000 -0.009 0.000 0.818 359 A HN 1.061 nan 8.150 nan 0.000 0.443 360 A N -0.607 122.213 122.820 0.000 0.000 1.902 360 A HA 0.014 4.334 4.320 0.001 0.000 0.217 360 A C 2.224 179.810 177.584 0.004 0.000 1.181 360 A CA 1.721 53.761 52.037 0.004 0.000 0.623 360 A CB -0.928 18.079 19.000 0.012 0.000 0.818 360 A HN 0.385 nan 8.150 nan 0.000 0.443 361 V N 0.278 120.193 119.914 0.001 0.000 2.287 361 V HA -0.309 3.811 4.120 0.001 0.000 0.248 361 V C 2.652 178.744 176.094 -0.004 0.000 1.053 361 V CA 2.325 64.623 62.300 -0.003 0.000 1.027 361 V CB -0.847 30.971 31.823 -0.008 0.000 0.646 361 V HN 0.544 nan 8.190 nan 0.000 0.447 362 R N -0.339 120.158 120.500 -0.004 0.000 2.091 362 R HA -0.244 4.096 4.340 0.001 0.000 0.238 362 R C 2.386 178.684 176.300 -0.003 0.000 1.136 362 R CA 1.804 57.901 56.100 -0.004 0.000 0.959 362 R CB -0.393 29.904 30.300 -0.005 0.000 0.856 362 R HN 0.444 nan 8.270 nan 0.000 0.437 363 Q N 1.135 120.934 119.800 -0.001 0.000 2.119 363 Q HA -0.136 4.204 4.340 0.001 0.000 0.201 363 Q C 1.977 177.977 176.000 0.001 0.000 0.972 363 Q CA 1.590 57.393 55.803 -0.000 0.000 0.847 363 Q CB -0.154 28.584 28.738 0.000 0.000 0.903 363 Q HN 0.175 nan 8.270 nan 0.000 0.433 364 R N -0.429 120.072 120.500 0.002 0.000 2.096 364 R HA -0.090 4.250 4.340 0.001 0.000 0.235 364 R C 2.192 178.492 176.300 0.001 0.000 1.127 364 R CA 1.359 57.460 56.100 0.003 0.000 0.968 364 R CB -0.042 30.260 30.300 0.003 0.000 0.861 364 R HN 0.200 nan 8.270 nan 0.000 0.440 365 R N 0.210 120.709 120.500 -0.001 0.000 2.083 365 R HA -0.143 4.197 4.340 0.001 0.000 0.237 365 R C 2.102 178.402 176.300 -0.001 0.000 1.137 365 R CA 1.440 57.539 56.100 -0.002 0.000 0.951 365 R CB -0.294 30.004 30.300 -0.003 0.000 0.851 365 R HN 0.274 nan 8.270 nan 0.000 0.434 366 E N 0.493 120.693 120.200 -0.000 0.000 2.058 366 E HA -0.140 4.210 4.350 0.001 0.000 0.194 366 E C 2.200 178.800 176.600 0.001 0.000 0.997 366 E CA 1.044 57.444 56.400 -0.000 0.000 0.801 366 E CB -0.381 29.319 29.700 -0.000 0.000 0.746 366 E HN 0.112 nan 8.360 nan 0.000 0.450 367 V N 2.410 122.325 119.914 0.002 0.000 2.343 367 V HA -0.242 3.878 4.120 0.001 0.000 0.247 367 V C 1.815 177.910 176.094 0.003 0.000 1.051 367 V CA 1.739 64.040 62.300 0.003 0.000 1.036 367 V CB -0.539 31.286 31.823 0.004 0.000 0.654 367 V HN 0.209 nan 8.190 nan 0.000 0.451 368 N N -0.177 118.524 118.700 0.002 0.000 2.453 368 N HA -0.045 4.695 4.740 0.001 0.000 0.183 368 N C 0.938 176.449 175.510 0.002 0.000 1.041 368 N CA 0.686 53.738 53.050 0.002 0.000 0.900 368 N CB -0.087 38.401 38.487 0.002 0.000 0.961 368 N HN 0.573 nan 8.380 nan 0.000 0.443 369 K N 0.000 120.401 120.400 0.001 0.000 2.780 369 K HA 0.000 4.320 4.320 0.001 0.000 0.191 369 K CA 0.000 56.288 56.287 0.001 0.000 0.838 369 K CB 0.000 32.500 32.500 0.001 0.000 1.064 369 K HN 0.000 nan 8.250 nan 0.000 0.543