REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zny_1_E DATA FIRST_RESID 25 DATA SEQUENCE LDEIDKKIIK ILQNDGKAPL REISKITGLA ESTIHERIRK LRESGVIKKF DATA SEQUENCE TAIIDPEALG YSMLAFILVK VKAGKYSEVA SNLAKYPEIV EVYETTGDYD DATA SEQUENCE MVVKIRTKNS EELNNFLDLI GSIPGVEGTH TMIVLKTHKE TTELPI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.869 176.870 -0.002 0.000 1.165 25 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 25 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 26 D N 0.084 120.484 120.400 -0.001 0.000 2.385 26 D HA 0.398 5.037 4.640 -0.003 0.000 0.254 26 D C 0.562 176.863 176.300 0.001 0.000 1.053 26 D CA -0.115 53.886 54.000 0.001 0.000 0.992 26 D CB 1.723 42.525 40.800 0.003 0.000 1.145 26 D HN 0.603 nan 8.370 nan 0.000 0.523 27 E N 1.033 121.234 120.200 0.002 0.000 2.028 27 E HA -0.115 4.233 4.350 -0.003 0.000 0.191 27 E C 1.835 178.438 176.600 0.004 0.000 0.988 27 E CA 1.334 57.735 56.400 0.002 0.000 0.799 27 E CB -0.287 29.414 29.700 0.002 0.000 0.755 27 E HN 0.533 nan 8.360 nan 0.000 0.447 28 I N 1.732 122.306 120.570 0.006 0.000 2.151 28 I HA -0.288 3.881 4.170 -0.003 0.000 0.243 28 I C 1.731 177.853 176.117 0.009 0.000 1.080 28 I CA 1.795 63.100 61.300 0.008 0.000 1.339 28 I CB -1.376 36.630 38.000 0.010 0.000 1.039 28 I HN 0.214 nan 8.210 nan 0.000 0.409 29 D N 1.098 121.502 120.400 0.007 0.000 2.133 29 D HA -0.216 4.422 4.640 -0.003 0.000 0.192 29 D C 2.229 178.530 176.300 0.002 0.000 1.001 29 D CA 1.424 55.427 54.000 0.005 0.000 0.844 29 D CB -0.219 40.583 40.800 0.002 0.000 0.944 29 D HN 0.388 nan 8.370 nan 0.000 0.447 30 K N 0.296 120.696 120.400 0.000 0.000 2.097 30 K HA -0.094 4.224 4.320 -0.003 0.000 0.205 30 K C 1.981 178.581 176.600 -0.001 0.000 1.050 30 K CA 0.966 57.252 56.287 -0.003 0.000 0.938 30 K CB -0.023 32.475 32.500 -0.003 0.000 0.718 30 K HN 0.247 nan 8.250 nan 0.000 0.442 31 K N 0.514 120.916 120.400 0.004 0.000 2.366 31 K HA -0.038 4.280 4.320 -0.003 0.000 0.198 31 K C 1.753 178.359 176.600 0.011 0.000 1.044 31 K CA 0.933 57.223 56.287 0.006 0.000 0.973 31 K CB -0.027 32.477 32.500 0.007 0.000 0.767 31 K HN -0.002 nan 8.250 nan 0.000 0.475 32 I N 2.603 123.181 120.570 0.013 0.000 2.286 32 I HA -0.189 3.980 4.170 -0.003 0.000 0.245 32 I C 2.262 178.391 176.117 0.019 0.000 1.104 32 I CA 0.654 61.967 61.300 0.022 0.000 1.397 32 I CB -0.360 37.656 38.000 0.026 0.000 1.072 32 I HN 0.179 nan 8.210 nan 0.000 0.417 33 I N -1.071 119.501 120.570 0.003 0.000 2.252 33 I HA -0.192 3.976 4.170 -0.003 0.000 0.245 33 I C 2.333 178.441 176.117 -0.015 0.000 1.102 33 I CA 1.548 62.838 61.300 -0.016 0.000 1.385 33 I CB -1.111 36.872 38.000 -0.029 0.000 1.064 33 I HN 0.025 nan 8.210 nan 0.000 0.414 34 K N 0.922 121.318 120.400 -0.007 0.000 2.001 34 K HA -0.193 4.125 4.320 -0.003 0.000 0.214 34 K C 2.187 178.789 176.600 0.004 0.000 1.050 34 K CA 2.100 58.385 56.287 -0.003 0.000 0.934 34 K CB -0.158 32.342 32.500 0.000 0.000 0.718 34 K HN 0.296 nan 8.250 nan 0.000 0.443 35 I N 1.504 122.081 120.570 0.013 0.000 2.127 35 I HA -0.293 3.876 4.170 -0.003 0.000 0.241 35 I C 2.326 178.462 176.117 0.033 0.000 1.075 35 I CA 1.487 62.801 61.300 0.024 0.000 1.334 35 I CB -1.062 36.956 38.000 0.030 0.000 1.040 35 I HN 0.306 nan 8.210 nan 0.000 0.405 36 L N -0.096 121.151 121.223 0.039 0.000 2.191 36 L HA -0.219 4.119 4.340 -0.003 0.000 0.212 36 L C 2.579 179.448 176.870 -0.001 0.000 1.103 36 L CA 1.049 55.922 54.840 0.056 0.000 0.769 36 L CB -0.549 41.559 42.059 0.082 0.000 0.908 36 L HN 0.396 nan 8.230 nan 0.000 0.438 37 Q N -0.471 119.314 119.800 -0.025 0.000 2.167 37 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 37 Q C 1.931 177.924 176.000 -0.013 0.000 0.970 37 Q CA 1.044 56.824 55.803 -0.039 0.000 0.855 37 Q CB -0.126 28.590 28.738 -0.037 0.000 0.911 37 Q HN 0.519 nan 8.270 nan 0.000 0.438 38 N N 0.616 119.318 118.700 0.004 0.000 2.396 38 N HA -0.111 4.627 4.740 -0.003 0.000 0.180 38 N C -0.642 174.882 175.510 0.024 0.000 1.028 38 N CA 0.856 53.913 53.050 0.012 0.000 0.893 38 N CB 0.452 38.947 38.487 0.014 0.000 0.967 38 N HN 0.067 nan 8.380 nan 0.000 0.440 39 D N -1.958 118.465 120.400 0.039 0.000 2.329 39 D HA 0.149 4.787 4.640 -0.003 0.000 0.217 39 D C 0.353 176.715 176.300 0.103 0.000 1.317 39 D CA -0.243 53.792 54.000 0.058 0.000 0.928 39 D CB -0.099 40.729 40.800 0.046 0.000 1.544 39 D HN 0.049 nan 8.370 nan 0.000 0.499 40 G N 2.113 111.003 108.800 0.149 0.000 2.653 40 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.212 40 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.212 40 G C 1.199 176.219 174.900 0.199 0.000 1.138 40 G CA 0.356 45.643 45.100 0.312 0.000 0.782 40 G HN 0.288 nan 8.290 nan 0.000 0.535 41 K N -0.046 120.417 120.400 0.105 0.000 2.370 41 K HA 0.269 4.588 4.320 -0.003 0.000 0.194 41 K C 1.277 177.897 176.600 0.034 0.000 1.070 41 K CA 0.150 56.465 56.287 0.047 0.000 0.998 41 K CB 0.576 33.098 32.500 0.037 0.000 0.911 41 K HN 0.198 nan 8.250 nan 0.000 0.533 42 A N 4.493 127.342 122.820 0.048 0.000 2.553 42 A HA 0.096 4.415 4.320 -0.003 0.000 0.258 42 A C -2.238 175.365 177.584 0.031 0.000 1.069 42 A CA -0.523 51.536 52.037 0.037 0.000 0.767 42 A CB -0.506 18.519 19.000 0.042 0.000 0.997 42 A HN -0.010 nan 8.150 nan 0.000 0.512 43 P HA 0.294 nan 4.420 nan 0.000 0.278 43 P C 1.215 178.527 177.300 0.021 0.000 1.266 43 P CA -0.801 62.307 63.100 0.013 0.000 0.807 43 P CB 0.510 32.214 31.700 0.007 0.000 1.094 44 L N -0.695 120.541 121.223 0.022 0.000 2.010 44 L HA -0.309 4.029 4.340 -0.003 0.000 0.219 44 L C 2.623 179.507 176.870 0.024 0.000 1.077 44 L CA 1.927 56.785 54.840 0.031 0.000 0.773 44 L CB -0.735 41.344 42.059 0.034 0.000 0.892 44 L HN 0.434 nan 8.230 nan 0.000 0.436 45 R N 0.505 121.015 120.500 0.016 0.000 2.206 45 R HA -0.307 4.032 4.340 -0.003 0.000 0.240 45 R C 2.175 178.484 176.300 0.015 0.000 1.117 45 R CA 2.415 58.523 56.100 0.012 0.000 0.915 45 R CB -0.589 29.717 30.300 0.009 0.000 0.888 45 R HN 0.336 nan 8.270 nan 0.000 0.432 46 E N -0.076 120.134 120.200 0.017 0.000 2.070 46 E HA -0.183 4.165 4.350 -0.003 0.000 0.197 46 E C 1.873 178.485 176.600 0.021 0.000 1.004 46 E CA 2.094 58.505 56.400 0.018 0.000 0.805 46 E CB -0.277 29.435 29.700 0.020 0.000 0.744 46 E HN 0.418 nan 8.360 nan 0.000 0.451 47 I N 0.498 121.084 120.570 0.026 0.000 2.087 47 I HA -0.305 3.863 4.170 -0.003 0.000 0.240 47 I C 2.481 178.612 176.117 0.023 0.000 1.054 47 I CA 1.641 62.959 61.300 0.028 0.000 1.311 47 I CB -1.752 36.269 38.000 0.036 0.000 1.024 47 I HN 0.118 nan 8.210 nan 0.000 0.402 48 S N 0.213 115.927 115.700 0.022 0.000 2.372 48 S HA -0.265 4.203 4.470 -0.003 0.000 0.227 48 S C 2.008 176.617 174.600 0.015 0.000 1.044 48 S CA 1.825 60.036 58.200 0.018 0.000 1.050 48 S CB -0.292 62.918 63.200 0.017 0.000 0.901 48 S HN 0.378 nan 8.310 nan 0.000 0.447 49 K N 0.062 120.470 120.400 0.014 0.000 2.442 49 K HA 0.063 4.382 4.320 -0.003 0.000 0.198 49 K C 1.747 178.354 176.600 0.011 0.000 1.042 49 K CA 0.842 57.136 56.287 0.011 0.000 0.958 49 K CB -0.022 32.484 32.500 0.011 0.000 0.766 49 K HN 0.492 nan 8.250 nan 0.000 0.474 50 I N -1.881 118.696 120.570 0.013 0.000 3.565 50 I HA -0.089 4.079 4.170 -0.003 0.000 0.287 50 I C 1.919 178.044 176.117 0.012 0.000 1.193 50 I CA 0.517 61.824 61.300 0.012 0.000 1.402 50 I CB 0.353 38.361 38.000 0.013 0.000 1.284 50 I HN -0.053 nan 8.210 nan 0.000 0.454 51 T N -0.612 113.951 114.554 0.014 0.000 3.014 51 T HA 0.132 4.480 4.350 -0.003 0.000 0.263 51 T C 1.494 176.202 174.700 0.012 0.000 1.078 51 T CA 1.357 63.466 62.100 0.014 0.000 1.135 51 T CB -0.263 68.615 68.868 0.017 0.000 0.895 51 T HN 0.725 nan 8.240 nan 0.000 0.480 52 G N 0.450 109.257 108.800 0.012 0.000 2.217 52 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.246 52 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.246 52 G C -0.148 174.760 174.900 0.012 0.000 0.990 52 G CA 0.212 45.319 45.100 0.011 0.000 0.627 52 G HN 0.530 nan 8.290 nan 0.000 0.522 53 L N 1.722 122.954 121.223 0.015 0.000 2.439 53 L HA 0.682 5.020 4.340 -0.003 0.000 0.269 53 L C 1.346 178.227 176.870 0.018 0.000 1.179 53 L CA 0.170 55.020 54.840 0.018 0.000 0.828 53 L CB 0.660 42.732 42.059 0.022 0.000 1.106 53 L HN 0.656 nan 8.230 nan 0.000 0.467 54 A N 2.568 125.398 122.820 0.018 0.000 2.522 54 A HA 0.111 4.429 4.320 -0.003 0.000 0.256 54 A C 1.300 178.898 177.584 0.025 0.000 1.086 54 A CA 0.196 52.243 52.037 0.017 0.000 0.763 54 A CB -0.401 18.608 19.000 0.015 0.000 1.024 54 A HN 0.923 nan 8.150 nan 0.000 0.502 55 E N 2.729 122.943 120.200 0.022 0.000 2.219 55 E HA -0.213 4.136 4.350 -0.003 0.000 0.198 55 E C 1.652 178.279 176.600 0.046 0.000 0.998 55 E CA 1.609 58.028 56.400 0.032 0.000 0.818 55 E CB -0.138 29.575 29.700 0.022 0.000 0.741 55 E HN 0.559 nan 8.360 nan 0.000 0.477 56 S N 0.130 115.848 115.700 0.029 0.000 2.406 56 S HA -0.127 4.341 4.470 -0.003 0.000 0.228 56 S C 2.128 176.769 174.600 0.069 0.000 1.020 56 S CA 1.660 59.877 58.200 0.029 0.000 0.965 56 S CB -0.534 62.666 63.200 -0.000 0.000 0.798 56 S HN 0.640 nan 8.310 nan 0.000 0.488 57 T N -0.900 113.686 114.554 0.053 0.000 3.100 57 T HA 0.241 4.590 4.350 -0.003 0.000 0.253 57 T C 1.632 176.367 174.700 0.058 0.000 1.118 57 T CA 0.281 62.413 62.100 0.053 0.000 1.058 57 T CB -0.404 68.484 68.868 0.034 0.000 0.953 57 T HN 0.415 nan 8.240 nan 0.000 0.515 58 I N 0.722 121.332 120.570 0.066 0.000 2.233 58 I HA -0.094 4.074 4.170 -0.003 0.000 0.243 58 I C 2.855 179.019 176.117 0.079 0.000 1.093 58 I CA 1.259 62.597 61.300 0.062 0.000 1.380 58 I CB -0.624 37.411 38.000 0.058 0.000 1.067 58 I HN 0.332 nan 8.210 nan 0.000 0.413 59 H N 2.248 121.324 119.070 0.011 0.000 2.353 59 H HA -0.237 4.318 4.556 -0.003 0.000 0.298 59 H C 2.029 177.365 175.328 0.012 0.000 1.103 59 H CA 2.244 58.297 56.048 0.007 0.000 1.293 59 H CB 0.048 29.809 29.762 -0.002 0.000 1.372 59 H HN 0.547 nan 8.280 nan 0.000 0.501 60 E N -0.028 120.240 120.200 0.113 0.000 2.268 60 E HA -0.141 4.207 4.350 -0.003 0.000 0.195 60 E C 2.115 178.716 176.600 0.001 0.000 0.995 60 E CA 0.311 56.742 56.400 0.052 0.000 0.836 60 E CB -0.071 29.674 29.700 0.075 0.000 0.763 60 E HN 0.255 nan 8.360 nan 0.000 0.491 61 R N 0.808 121.312 120.500 0.006 0.000 2.073 61 R HA 0.076 4.414 4.340 -0.003 0.000 0.229 61 R C 2.438 178.732 176.300 -0.009 0.000 1.120 61 R CA 0.855 56.957 56.100 0.004 0.000 0.967 61 R CB -0.534 29.776 30.300 0.016 0.000 0.862 61 R HN 0.340 nan 8.270 nan 0.000 0.436 62 I N 0.374 120.926 120.570 -0.029 0.000 2.163 62 I HA -0.246 3.922 4.170 -0.003 0.000 0.240 62 I C 2.802 178.893 176.117 -0.044 0.000 1.081 62 I CA 1.197 62.486 61.300 -0.018 0.000 1.353 62 I CB -0.431 37.553 38.000 -0.027 0.000 1.054 62 I HN 0.099 nan 8.210 nan 0.000 0.407 63 R N 1.768 122.185 120.500 -0.140 0.000 2.117 63 R HA -0.264 4.075 4.340 -0.003 0.000 0.243 63 R C 2.341 178.618 176.300 -0.039 0.000 1.143 63 R CA 2.058 58.090 56.100 -0.114 0.000 0.968 63 R CB -0.249 29.954 30.300 -0.162 0.000 0.863 63 R HN 0.322 nan 8.270 nan 0.000 0.444 64 K N 0.505 120.888 120.400 -0.027 0.000 2.057 64 K HA -0.106 4.212 4.320 -0.003 0.000 0.206 64 K C 2.170 178.769 176.600 -0.002 0.000 1.050 64 K CA 1.176 57.459 56.287 -0.008 0.000 0.935 64 K CB -0.061 32.437 32.500 -0.003 0.000 0.715 64 K HN 0.241 nan 8.250 nan 0.000 0.439 65 L N 0.448 121.672 121.223 0.001 0.000 2.027 65 L HA -0.109 4.229 4.340 -0.003 0.000 0.206 65 L C 2.740 179.617 176.870 0.011 0.000 1.074 65 L CA 1.050 55.893 54.840 0.005 0.000 0.745 65 L CB -0.428 41.635 42.059 0.007 0.000 0.898 65 L HN 0.164 nan 8.230 nan 0.000 0.433 66 R N 0.395 120.913 120.500 0.030 0.000 2.154 66 R HA -0.203 4.135 4.340 -0.003 0.000 0.248 66 R C 1.702 178.018 176.300 0.027 0.000 1.155 66 R CA 1.652 57.782 56.100 0.051 0.000 0.979 66 R CB -0.022 30.314 30.300 0.059 0.000 0.869 66 R HN 0.405 nan 8.270 nan 0.000 0.452 67 E N -1.849 118.359 120.200 0.013 0.000 2.562 67 E HA 0.038 4.386 4.350 -0.003 0.000 0.214 67 E C 1.099 177.702 176.600 0.004 0.000 0.979 67 E CA 0.481 56.886 56.400 0.009 0.000 1.002 67 E CB 0.843 30.548 29.700 0.007 0.000 1.048 67 E HN 0.394 nan 8.360 nan 0.000 0.488 68 S N -0.832 114.869 115.700 0.002 0.000 2.436 68 S HA 0.097 4.565 4.470 -0.003 0.000 0.228 68 S C 1.534 176.133 174.600 -0.002 0.000 1.014 68 S CA 1.036 59.236 58.200 0.000 0.000 0.950 68 S CB 0.558 63.758 63.200 -0.001 0.000 0.784 68 S HN 0.301 nan 8.310 nan 0.000 0.504 69 G N 0.551 109.349 108.800 -0.003 0.000 3.898 69 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.196 69 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.196 69 G C 0.070 174.962 174.900 -0.013 0.000 1.322 69 G CA -0.257 44.840 45.100 -0.006 0.000 0.942 69 G HN 0.668 nan 8.290 nan 0.000 0.400 70 V N 2.706 122.610 119.914 -0.016 0.000 3.708 70 V HA 0.208 4.326 4.120 -0.003 0.000 0.296 70 V C 1.633 177.706 176.094 -0.036 0.000 1.174 70 V CA 0.697 62.981 62.300 -0.027 0.000 1.296 70 V CB -0.149 31.660 31.823 -0.023 0.000 1.086 70 V HN 0.997 nan 8.190 nan 0.000 0.502 71 I N 0.406 120.935 120.570 -0.068 0.000 3.588 71 I HA -0.237 3.931 4.170 -0.003 0.000 0.126 71 I C 1.418 177.491 176.117 -0.073 0.000 0.989 71 I CA 1.026 62.257 61.300 -0.116 0.000 2.745 71 I CB -0.842 37.094 38.000 -0.107 0.000 1.196 71 I HN 0.740 nan 8.210 nan 0.000 0.343 72 K N 3.678 124.028 120.400 -0.083 0.000 2.057 72 K HA -0.101 4.218 4.320 -0.003 0.000 0.206 72 K C 0.738 177.320 176.600 -0.030 0.000 1.050 72 K CA 2.075 58.334 56.287 -0.046 0.000 0.935 72 K CB 0.251 32.723 32.500 -0.047 0.000 0.715 72 K HN 0.769 nan 8.250 nan 0.000 0.439 73 K N -2.650 117.708 120.400 -0.070 0.000 2.842 73 K HA 0.195 4.514 4.320 -0.003 0.000 0.293 73 K C -1.420 175.121 176.600 -0.099 0.000 1.068 73 K CA -0.859 55.433 56.287 0.008 0.000 0.827 73 K CB 0.291 32.815 32.500 0.040 0.000 1.524 73 K HN -0.237 nan 8.250 nan 0.000 0.368 74 F N 0.296 120.241 119.950 -0.009 0.000 2.469 74 F HA 0.689 5.215 4.527 -0.002 0.000 0.332 74 F C 0.174 175.970 175.800 -0.006 0.000 1.103 74 F CA -0.214 57.782 58.000 -0.007 0.000 0.979 74 F CB 2.594 41.590 39.000 -0.006 0.000 1.137 74 F HN 0.596 nan 8.300 nan 0.000 0.463 75 T N 1.485 116.120 114.554 0.135 0.000 2.864 75 T HA 0.781 5.129 4.350 -0.003 0.000 0.299 75 T C -1.505 173.236 174.700 0.069 0.000 1.166 75 T CA -0.624 61.525 62.100 0.081 0.000 1.007 75 T CB 1.363 70.249 68.868 0.031 0.000 1.219 75 T HN 0.715 nan 8.240 nan 0.000 0.506 76 A N 3.009 125.858 122.820 0.049 0.000 2.288 76 A HA 0.782 5.100 4.320 -0.003 0.000 0.320 76 A C -0.502 177.094 177.584 0.020 0.000 1.217 76 A CA -0.590 51.469 52.037 0.036 0.000 0.840 76 A CB 0.055 19.075 19.000 0.033 0.000 1.179 76 A HN 0.764 nan 8.150 nan 0.000 0.504 77 I N 4.185 124.765 120.570 0.016 0.000 2.312 77 I HA 0.274 4.442 4.170 -0.003 0.000 0.290 77 I C -0.417 175.704 176.117 0.007 0.000 1.008 77 I CA -0.507 60.796 61.300 0.005 0.000 1.226 77 I CB 0.979 38.980 38.000 0.002 0.000 1.371 77 I HN 0.403 nan 8.210 nan 0.000 0.468 78 I N 4.434 125.005 120.570 0.002 0.000 2.499 78 I HA 0.123 4.292 4.170 -0.003 0.000 0.296 78 I C 0.505 176.627 176.117 0.008 0.000 0.992 78 I CA -0.246 61.060 61.300 0.009 0.000 1.297 78 I CB 1.017 39.025 38.000 0.013 0.000 1.410 78 I HN 0.625 nan 8.210 nan 0.000 0.507 79 D N 7.583 127.993 120.400 0.017 0.000 2.412 79 D HA 0.037 4.675 4.640 -0.003 0.000 0.257 79 D C -1.712 174.610 176.300 0.038 0.000 1.217 79 D CA -1.160 52.853 54.000 0.022 0.000 0.897 79 D CB 1.650 42.464 40.800 0.022 0.000 1.132 79 D HN 0.205 nan 8.370 nan 0.000 0.493 80 P HA -0.203 nan 4.420 nan 0.000 0.216 80 P C 1.139 178.517 177.300 0.130 0.000 1.157 80 P CA 1.258 64.409 63.100 0.085 0.000 0.880 80 P CB 0.225 31.961 31.700 0.060 0.000 0.791 81 E N -0.190 120.056 120.200 0.077 0.000 2.097 81 E HA -0.196 4.152 4.350 -0.003 0.000 0.196 81 E C 2.025 178.655 176.600 0.049 0.000 1.000 81 E CA 1.647 58.081 56.400 0.056 0.000 0.804 81 E CB -1.231 28.488 29.700 0.031 0.000 0.740 81 E HN 0.238 nan 8.360 nan 0.000 0.454 82 A N 1.020 123.870 122.820 0.050 0.000 2.178 82 A HA -0.069 4.249 4.320 -0.003 0.000 0.218 82 A C 1.984 179.601 177.584 0.055 0.000 1.157 82 A CA 0.758 52.820 52.037 0.042 0.000 0.689 82 A CB -0.395 18.627 19.000 0.037 0.000 0.787 82 A HN 0.173 nan 8.150 nan 0.000 0.465 83 L N -1.817 119.464 121.223 0.097 0.000 2.910 83 L HA 0.294 4.633 4.340 -0.003 0.000 0.252 83 L C 1.536 178.411 176.870 0.008 0.000 1.195 83 L CA 0.367 55.282 54.840 0.124 0.000 1.003 83 L CB -0.063 42.171 42.059 0.291 0.000 1.328 83 L HN 0.500 nan 8.230 nan 0.000 0.540 84 G N -0.505 108.278 108.800 -0.028 0.000 2.212 84 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.266 84 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.266 84 G C 0.109 174.897 174.900 -0.187 0.000 0.978 84 G CA -0.066 44.958 45.100 -0.127 0.000 0.632 84 G HN 0.381 nan 8.290 nan 0.000 0.537 85 Y N 2.078 122.379 120.300 0.001 0.000 2.644 85 Y HA 0.336 4.885 4.550 -0.003 0.000 0.354 85 Y C 1.850 177.744 175.900 -0.010 0.000 1.166 85 Y CA 0.573 58.669 58.100 -0.006 0.000 1.591 85 Y CB 0.653 39.103 38.460 -0.016 0.000 1.346 85 Y HN 0.304 nan 8.280 nan 0.000 0.497 86 S N 2.100 117.843 115.700 0.072 0.000 2.535 86 S HA 0.134 4.602 4.470 -0.003 0.000 0.214 86 S C 0.241 174.869 174.600 0.046 0.000 0.980 86 S CA -0.445 57.782 58.200 0.045 0.000 0.907 86 S CB 0.072 63.279 63.200 0.012 0.000 0.790 86 S HN 0.587 nan 8.310 nan 0.000 0.510 87 M N 2.048 121.687 119.600 0.065 0.000 2.311 87 M HA 0.735 5.213 4.480 -0.003 0.000 0.325 87 M C -1.711 174.605 176.300 0.026 0.000 1.061 87 M CA -0.968 54.359 55.300 0.045 0.000 0.957 87 M CB 1.937 34.565 32.600 0.046 0.000 1.646 87 M HN 0.205 nan 8.290 nan 0.000 0.434 88 L N 5.135 126.356 121.223 -0.004 0.000 2.406 88 L HA 1.007 5.345 4.340 -0.003 0.000 0.272 88 L C -1.726 175.105 176.870 -0.065 0.000 0.980 88 L CA -0.044 54.758 54.840 -0.063 0.000 0.831 88 L CB 1.584 43.607 42.059 -0.059 0.000 1.253 88 L HN 0.911 nan 8.230 nan 0.000 0.406 89 A N 3.804 126.535 122.820 -0.148 0.000 2.527 89 A HA 0.849 5.168 4.320 -0.003 0.000 0.293 89 A C -1.709 175.708 177.584 -0.278 0.000 1.117 89 A CA -0.438 51.548 52.037 -0.086 0.000 0.723 89 A CB 1.082 20.075 19.000 -0.013 0.000 1.313 89 A HN 0.513 nan 8.150 nan 0.000 0.411 90 F N 1.375 121.323 119.950 -0.004 0.000 2.426 90 F HA 0.491 5.017 4.527 -0.002 0.000 0.348 90 F C -0.081 175.711 175.800 -0.012 0.000 1.124 90 F CA -0.571 57.424 58.000 -0.007 0.000 1.008 90 F CB 1.705 40.696 39.000 -0.014 0.000 1.139 90 F HN 0.226 nan 8.300 nan 0.000 0.452 91 I N 5.397 126.035 120.570 0.113 0.000 2.321 91 I HA 0.303 4.471 4.170 -0.003 0.000 0.291 91 I C -0.188 175.960 176.117 0.051 0.000 0.998 91 I CA -0.677 60.664 61.300 0.068 0.000 1.227 91 I CB 0.882 38.907 38.000 0.042 0.000 1.368 91 I HN 0.439 nan 8.210 nan 0.000 0.466 92 L N 6.365 127.551 121.223 -0.062 0.000 2.350 92 L HA 0.622 4.960 4.340 -0.003 0.000 0.275 92 L C -0.231 176.651 176.870 0.020 0.000 1.099 92 L CA -0.795 53.956 54.840 -0.148 0.000 0.808 92 L CB 1.488 43.165 42.059 -0.638 0.000 1.149 92 L HN 0.242 nan 8.230 nan 0.000 0.442 93 V N 2.455 122.524 119.914 0.258 0.000 2.577 93 V HA 0.306 4.425 4.120 -0.003 0.000 0.303 93 V C -0.251 176.064 176.094 0.368 0.000 1.042 93 V CA -0.947 61.534 62.300 0.302 0.000 0.872 93 V CB 1.948 33.876 31.823 0.174 0.000 0.998 93 V HN 0.653 nan 8.190 nan 0.000 0.423 94 K N 2.954 123.531 120.400 0.296 0.000 2.234 94 K HA 0.702 5.021 4.320 -0.003 0.000 0.282 94 K C -0.897 175.731 176.600 0.046 0.000 1.039 94 K CA -0.368 55.977 56.287 0.097 0.000 0.928 94 K CB 1.833 34.304 32.500 -0.048 0.000 1.039 94 K HN 0.469 nan 8.250 nan 0.000 0.470 95 V N 3.283 123.194 119.914 -0.004 0.000 2.628 95 V HA 0.238 4.356 4.120 -0.003 0.000 0.306 95 V C 0.059 176.014 176.094 -0.233 0.000 1.045 95 V CA -1.066 61.143 62.300 -0.151 0.000 0.905 95 V CB 1.765 33.410 31.823 -0.297 0.000 0.997 95 V HN 0.635 nan 8.190 nan 0.000 0.436 96 K N 2.497 122.759 120.400 -0.230 0.000 2.382 96 K HA 0.404 4.722 4.320 -0.003 0.000 0.275 96 K C 0.321 176.738 176.600 -0.305 0.000 1.009 96 K CA -0.006 56.165 56.287 -0.192 0.000 0.970 96 K CB 1.219 33.645 32.500 -0.122 0.000 0.934 96 K HN 0.922 nan 8.250 nan 0.000 0.479 97 A N 2.012 124.746 122.820 -0.144 0.000 2.565 97 A HA 0.276 4.594 4.320 -0.003 0.000 0.237 97 A C 1.168 178.721 177.584 -0.051 0.000 1.053 97 A CA 1.059 53.073 52.037 -0.039 0.000 0.755 97 A CB -0.598 18.425 19.000 0.037 0.000 0.980 97 A HN 1.048 nan 8.150 nan 0.000 0.506 98 G N 1.542 110.372 108.800 0.049 0.000 2.162 98 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.260 98 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.260 98 G C 0.550 175.450 174.900 0.001 0.000 0.976 98 G CA 0.703 45.840 45.100 0.062 0.000 0.655 98 G HN 0.736 nan 8.290 nan 0.000 0.533 99 K N -0.633 119.682 120.400 -0.142 0.000 2.438 99 K HA 0.329 4.647 4.320 -0.003 0.000 0.205 99 K C 1.258 177.772 176.600 -0.143 0.000 1.033 99 K CA -0.242 55.960 56.287 -0.142 0.000 1.089 99 K CB 0.131 32.527 32.500 -0.173 0.000 0.857 99 K HN 0.469 nan 8.250 nan 0.000 0.522 100 Y N 1.511 121.826 120.300 0.025 0.000 2.220 100 Y HA -0.250 4.299 4.550 -0.003 0.000 0.291 100 Y C 2.677 178.593 175.900 0.026 0.000 1.129 100 Y CA 1.491 59.608 58.100 0.029 0.000 1.161 100 Y CB -0.458 38.019 38.460 0.029 0.000 0.997 100 Y HN 0.082 nan 8.280 nan 0.000 0.522 101 S N 0.793 116.602 115.700 0.181 0.000 2.377 101 S HA -0.309 4.159 4.470 -0.003 0.000 0.224 101 S C 1.789 176.433 174.600 0.075 0.000 1.042 101 S CA 1.755 60.018 58.200 0.105 0.000 1.086 101 S CB -0.836 62.409 63.200 0.075 0.000 0.995 101 S HN 0.648 nan 8.310 nan 0.000 0.428 102 E N 1.517 121.750 120.200 0.054 0.000 2.106 102 E HA -0.057 4.292 4.350 -0.003 0.000 0.192 102 E C 2.341 178.968 176.600 0.045 0.000 0.984 102 E CA 1.207 57.630 56.400 0.039 0.000 0.806 102 E CB -0.956 28.759 29.700 0.025 0.000 0.750 102 E HN 0.500 nan 8.360 nan 0.000 0.458 103 V N 2.541 122.482 119.914 0.044 0.000 2.255 103 V HA -0.307 3.811 4.120 -0.003 0.000 0.247 103 V C 2.757 178.896 176.094 0.074 0.000 1.051 103 V CA 2.151 64.482 62.300 0.053 0.000 1.018 103 V CB -1.080 30.763 31.823 0.033 0.000 0.641 103 V HN 0.399 nan 8.190 nan 0.000 0.445 104 A N 1.032 123.902 122.820 0.083 0.000 1.859 104 A HA -0.290 4.028 4.320 -0.003 0.000 0.217 104 A C 2.562 180.176 177.584 0.050 0.000 1.198 104 A CA 3.139 55.217 52.037 0.068 0.000 0.629 104 A CB -1.097 17.945 19.000 0.069 0.000 0.830 104 A HN 0.712 nan 8.150 nan 0.000 0.446 105 S N 0.231 115.957 115.700 0.043 0.000 2.368 105 S HA -0.233 4.235 4.470 -0.003 0.000 0.225 105 S C 1.899 176.518 174.600 0.031 0.000 1.030 105 S CA 1.352 59.567 58.200 0.025 0.000 0.999 105 S CB -0.762 62.449 63.200 0.017 0.000 0.844 105 S HN 0.631 nan 8.310 nan 0.000 0.459 106 N N 2.002 120.734 118.700 0.054 0.000 2.149 106 N HA -0.047 4.691 4.740 -0.003 0.000 0.188 106 N C 1.687 177.296 175.510 0.164 0.000 1.019 106 N CA 1.470 54.572 53.050 0.086 0.000 0.857 106 N CB -0.588 37.959 38.487 0.100 0.000 0.997 106 N HN 0.507 nan 8.380 nan 0.000 0.426 107 L N 0.561 121.872 121.223 0.147 0.000 1.994 107 L HA -0.104 4.235 4.340 -0.003 0.000 0.208 107 L C 2.495 179.474 176.870 0.181 0.000 1.071 107 L CA 1.422 56.371 54.840 0.182 0.000 0.745 107 L CB -0.606 41.511 42.059 0.096 0.000 0.892 107 L HN 0.108 nan 8.230 nan 0.000 0.431 108 A N -0.206 122.657 122.820 0.072 0.000 2.125 108 A HA -0.186 4.132 4.320 -0.003 0.000 0.219 108 A C 2.167 179.745 177.584 -0.010 0.000 1.156 108 A CA 1.318 53.365 52.037 0.017 0.000 0.671 108 A CB -0.423 18.567 19.000 -0.016 0.000 0.794 108 A HN 0.368 nan 8.150 nan 0.000 0.459 109 K N -1.335 119.031 120.400 -0.058 0.000 2.362 109 K HA -0.054 4.264 4.320 -0.003 0.000 0.200 109 K C -0.654 175.772 176.600 -0.291 0.000 1.046 109 K CA 0.466 56.624 56.287 -0.214 0.000 0.952 109 K CB -0.124 32.162 32.500 -0.357 0.000 0.753 109 K HN 0.623 nan 8.250 nan 0.000 0.466 110 Y N 1.099 121.407 120.300 0.015 0.000 2.327 110 Y HA 0.102 4.650 4.550 -0.003 0.000 0.336 110 Y C -1.467 174.406 175.900 -0.046 0.000 1.035 110 Y CA -2.691 55.425 58.100 0.026 0.000 1.165 110 Y CB 0.787 39.288 38.460 0.068 0.000 1.181 110 Y HN -0.059 nan 8.280 nan 0.000 0.494 111 P HA -0.122 nan 4.420 nan 0.000 0.221 111 P C 0.405 177.660 177.300 -0.075 0.000 1.150 111 P CA 1.293 64.392 63.100 -0.001 0.000 0.800 111 P CB 0.479 32.187 31.700 0.014 0.000 0.787 112 E N 0.119 120.270 120.200 -0.082 0.000 2.150 112 E HA -0.029 4.319 4.350 -0.003 0.000 0.193 112 E C 0.925 177.327 176.600 -0.329 0.000 0.985 112 E CA 0.387 56.625 56.400 -0.270 0.000 0.814 112 E CB -0.663 28.780 29.700 -0.429 0.000 0.752 112 E HN 0.300 nan 8.360 nan 0.000 0.466 113 I N 1.372 121.794 120.570 -0.248 0.000 2.483 113 I HA -0.080 4.088 4.170 -0.003 0.000 0.291 113 I C 1.006 177.029 176.117 -0.158 0.000 1.112 113 I CA 0.015 61.197 61.300 -0.197 0.000 1.350 113 I CB 0.876 38.817 38.000 -0.098 0.000 1.419 113 I HN -0.013 nan 8.210 nan 0.000 0.523 114 V N 6.225 126.025 119.914 -0.189 0.000 2.725 114 V HA 0.074 4.192 4.120 -0.003 0.000 0.247 114 V C 0.647 176.645 176.094 -0.160 0.000 1.058 114 V CA 1.344 63.543 62.300 -0.168 0.000 1.080 114 V CB 0.070 31.784 31.823 -0.182 0.000 0.713 114 V HN 0.715 nan 8.190 nan 0.000 0.465 115 E N -1.243 118.849 120.200 -0.180 0.000 2.314 115 E HA 0.611 4.960 4.350 -0.003 0.000 0.272 115 E C -1.638 174.781 176.600 -0.301 0.000 0.884 115 E CA -0.340 55.894 56.400 -0.276 0.000 0.753 115 E CB 2.888 32.495 29.700 -0.154 0.000 1.213 115 E HN -0.022 nan 8.360 nan 0.000 0.432 116 V N 3.012 122.634 119.914 -0.487 0.000 2.532 116 V HA 0.376 4.495 4.120 -0.003 0.000 0.294 116 V C -1.524 174.356 176.094 -0.357 0.000 1.036 116 V CA -0.861 61.275 62.300 -0.274 0.000 0.876 116 V CB 0.463 32.210 31.823 -0.126 0.000 1.012 116 V HN 0.603 nan 8.190 nan 0.000 0.432 117 Y N 1.501 121.830 120.300 0.049 0.000 2.446 117 Y HA 0.597 5.146 4.550 -0.002 0.000 0.345 117 Y C 0.248 176.182 175.900 0.055 0.000 0.984 117 Y CA -0.727 57.400 58.100 0.045 0.000 1.058 117 Y CB 2.120 40.607 38.460 0.045 0.000 1.220 117 Y HN 0.592 nan 8.280 nan 0.000 0.455 118 E N 1.597 121.913 120.200 0.193 0.000 2.216 118 E HA 0.579 4.927 4.350 -0.003 0.000 0.279 118 E C -0.859 175.796 176.600 0.091 0.000 0.997 118 E CA -0.369 56.103 56.400 0.120 0.000 0.817 118 E CB 1.074 30.802 29.700 0.046 0.000 1.096 118 E HN 0.771 nan 8.360 nan 0.000 0.393 119 T N -0.278 114.323 114.554 0.078 0.000 2.787 119 T HA 0.512 4.860 4.350 -0.003 0.000 0.297 119 T C -0.209 174.516 174.700 0.043 0.000 1.221 119 T CA -0.965 61.170 62.100 0.058 0.000 1.006 119 T CB 1.359 70.276 68.868 0.081 0.000 1.328 119 T HN 0.420 nan 8.240 nan 0.000 0.509 120 T N -2.036 112.536 114.554 0.029 0.000 2.945 120 T HA 0.839 5.187 4.350 -0.003 0.000 0.286 120 T C 0.712 175.435 174.700 0.037 0.000 1.025 120 T CA 0.010 62.123 62.100 0.022 0.000 1.039 120 T CB 0.882 69.752 68.868 0.002 0.000 1.068 120 T HN 2.216 nan 8.240 nan 0.000 0.497 121 G N 1.638 110.457 108.800 0.032 0.000 2.409 121 G HA2 -0.048 3.911 3.960 -0.003 0.000 0.421 121 G HA3 -0.048 3.911 3.960 -0.003 0.000 0.421 121 G C 0.057 174.975 174.900 0.030 0.000 1.259 121 G CA 0.240 45.363 45.100 0.039 0.000 1.011 121 G HN 0.936 nan 8.290 nan 0.000 0.497 122 D N -0.907 119.495 120.400 0.003 0.000 2.249 122 D HA 0.032 4.670 4.640 -0.003 0.000 0.205 122 D C 0.772 176.968 176.300 -0.173 0.000 0.962 122 D CA 0.763 54.708 54.000 -0.092 0.000 0.860 122 D CB -0.078 40.633 40.800 -0.148 0.000 0.955 122 D HN 0.469 nan 8.370 nan 0.000 0.505 123 Y N 1.286 121.615 120.300 0.048 0.000 2.411 123 Y HA 0.108 4.656 4.550 -0.003 0.000 0.333 123 Y C 1.356 177.307 175.900 0.084 0.000 1.186 123 Y CA 0.301 58.440 58.100 0.065 0.000 1.381 123 Y CB 0.882 39.373 38.460 0.051 0.000 1.273 123 Y HN -0.131 nan 8.280 nan 0.000 0.546 124 D N 1.631 122.192 120.400 0.270 0.000 2.479 124 D HA 0.148 4.786 4.640 -0.003 0.000 0.216 124 D C -0.103 176.341 176.300 0.241 0.000 1.110 124 D CA 0.728 54.877 54.000 0.248 0.000 0.841 124 D CB 0.644 41.662 40.800 0.364 0.000 1.040 124 D HN 0.451 nan 8.370 nan 0.000 0.505 125 M N 0.881 120.625 119.600 0.239 0.000 2.484 125 M HA 0.381 4.860 4.480 -0.003 0.000 0.289 125 M C -1.162 175.253 176.300 0.191 0.000 1.206 125 M CA -0.841 54.582 55.300 0.205 0.000 0.892 125 M CB 3.466 36.178 32.600 0.187 0.000 1.712 125 M HN -0.424 nan 8.290 nan 0.000 0.462 126 V N 2.671 122.710 119.914 0.208 0.000 2.448 126 V HA 0.586 4.705 4.120 -0.003 0.000 0.295 126 V C -0.682 175.555 176.094 0.238 0.000 1.025 126 V CA -0.646 61.790 62.300 0.226 0.000 0.859 126 V CB 2.159 34.133 31.823 0.252 0.000 0.988 126 V HN 0.669 nan 8.190 nan 0.000 0.431 127 V N 5.194 125.207 119.914 0.166 0.000 2.483 127 V HA 0.444 4.562 4.120 -0.003 0.000 0.297 127 V C -0.139 175.926 176.094 -0.050 0.000 1.027 127 V CA -0.948 61.385 62.300 0.055 0.000 0.855 127 V CB 1.931 33.761 31.823 0.012 0.000 0.995 127 V HN 0.853 nan 8.190 nan 0.000 0.424 128 K N 5.020 125.332 120.400 -0.148 0.000 2.201 128 K HA 0.601 4.920 4.320 -0.003 0.000 0.278 128 K C -1.118 175.304 176.600 -0.297 0.000 1.027 128 K CA -0.429 55.624 56.287 -0.389 0.000 0.909 128 K CB 1.051 33.312 32.500 -0.398 0.000 1.062 128 K HN 0.494 nan 8.250 nan 0.000 0.465 129 I N 4.054 124.430 120.570 -0.323 0.000 2.647 129 I HA 0.425 4.594 4.170 -0.003 0.000 0.295 129 I C -1.269 174.689 176.117 -0.265 0.000 1.078 129 I CA -0.887 60.232 61.300 -0.301 0.000 1.048 129 I CB 1.888 39.718 38.000 -0.283 0.000 1.239 129 I HN 0.777 nan 8.210 nan 0.000 0.421 130 R N 4.075 124.418 120.500 -0.262 0.000 2.561 130 R HA 0.698 5.036 4.340 -0.003 0.000 0.297 130 R C -0.724 175.576 176.300 0.000 0.000 0.969 130 R CA -0.590 55.418 56.100 -0.154 0.000 0.879 130 R CB 2.369 32.510 30.300 -0.265 0.000 1.178 130 R HN 0.774 nan 8.270 nan 0.000 0.445 131 T N -1.821 112.851 114.554 0.198 0.000 2.865 131 T HA 0.330 4.678 4.350 -0.003 0.000 0.294 131 T C 0.584 175.421 174.700 0.229 0.000 1.119 131 T CA -1.021 61.258 62.100 0.297 0.000 1.007 131 T CB 2.209 71.187 68.868 0.183 0.000 1.225 131 T HN 0.398 nan 8.240 nan 0.000 0.515 132 K N -0.028 120.374 120.400 0.004 0.000 2.228 132 K HA 0.206 4.525 4.320 -0.003 0.000 0.202 132 K C 0.524 177.103 176.600 -0.035 0.000 1.051 132 K CA 0.703 56.902 56.287 -0.146 0.000 0.960 132 K CB 0.013 32.360 32.500 -0.255 0.000 0.743 132 K HN 0.555 nan 8.250 nan 0.000 0.458 133 N N -1.983 116.728 118.700 0.019 0.000 2.494 133 N HA 0.047 4.786 4.740 -0.003 0.000 0.270 133 N C -0.285 175.248 175.510 0.039 0.000 1.285 133 N CA -0.315 52.746 53.050 0.019 0.000 0.812 133 N CB 1.941 40.434 38.487 0.011 0.000 1.557 133 N HN -0.233 nan 8.380 nan 0.000 0.487 134 S N 0.397 116.112 115.700 0.025 0.000 2.374 134 S HA -0.237 4.231 4.470 -0.003 0.000 0.227 134 S C 1.475 176.091 174.600 0.026 0.000 1.037 134 S CA 1.817 60.033 58.200 0.026 0.000 1.024 134 S CB -0.170 63.039 63.200 0.015 0.000 0.861 134 S HN 0.661 nan 8.310 nan 0.000 0.456 135 E N 0.322 120.531 120.200 0.016 0.000 2.031 135 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 135 E C 2.122 178.729 176.600 0.011 0.000 0.994 135 E CA 1.318 57.721 56.400 0.004 0.000 0.800 135 E CB -0.253 29.442 29.700 -0.008 0.000 0.752 135 E HN 0.582 nan 8.360 nan 0.000 0.447 136 E N 0.153 120.374 120.200 0.034 0.000 2.118 136 E HA -0.219 4.130 4.350 -0.003 0.000 0.195 136 E C 2.202 178.914 176.600 0.187 0.000 0.992 136 E CA 0.902 57.346 56.400 0.073 0.000 0.804 136 E CB -0.122 29.670 29.700 0.153 0.000 0.741 136 E HN 0.217 nan 8.360 nan 0.000 0.458 137 L N 1.806 123.133 121.223 0.174 0.000 2.012 137 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 137 L C 1.945 178.894 176.870 0.131 0.000 1.073 137 L CA 2.212 57.159 54.840 0.179 0.000 0.748 137 L CB -0.702 41.412 42.059 0.090 0.000 0.891 137 L HN 0.060 nan 8.230 nan 0.000 0.431 138 N N -0.696 118.038 118.700 0.057 0.000 2.188 138 N HA -0.200 4.539 4.740 -0.003 0.000 0.184 138 N C 1.584 177.080 175.510 -0.023 0.000 1.018 138 N CA 1.811 54.872 53.050 0.018 0.000 0.858 138 N CB -0.275 38.213 38.487 0.002 0.000 0.989 138 N HN 0.569 nan 8.380 nan 0.000 0.426 139 N N -1.208 117.447 118.700 -0.076 0.000 2.120 139 N HA -0.114 4.625 4.740 -0.003 0.000 0.188 139 N C 1.111 176.451 175.510 -0.283 0.000 1.024 139 N CA 1.289 54.217 53.050 -0.204 0.000 0.852 139 N CB -0.217 38.090 38.487 -0.300 0.000 1.003 139 N HN 0.211 nan 8.380 nan 0.000 0.424 140 F N 1.095 120.984 119.950 -0.100 0.000 2.113 140 F HA -0.058 4.467 4.527 -0.003 0.000 0.297 140 F C 2.062 177.782 175.800 -0.134 0.000 1.103 140 F CA 0.703 58.601 58.000 -0.170 0.000 1.248 140 F CB -0.423 38.465 39.000 -0.187 0.000 0.999 140 F HN -0.027 nan 8.300 nan 0.000 0.475 141 L N -0.185 121.094 121.223 0.094 0.000 2.081 141 L HA -0.273 4.066 4.340 -0.003 0.000 0.212 141 L C 1.942 178.820 176.870 0.013 0.000 1.080 141 L CA 1.177 56.044 54.840 0.045 0.000 0.754 141 L CB -0.662 41.420 42.059 0.038 0.000 0.893 141 L HN 0.110 nan 8.230 nan 0.000 0.433 142 D N -0.046 120.345 120.400 -0.015 0.000 2.078 142 D HA -0.162 4.476 4.640 -0.003 0.000 0.193 142 D C 2.378 178.664 176.300 -0.023 0.000 0.990 142 D CA 1.085 55.070 54.000 -0.025 0.000 0.827 142 D CB -0.339 40.434 40.800 -0.045 0.000 0.975 142 D HN 0.180 nan 8.370 nan 0.000 0.451 143 L N 0.508 121.699 121.223 -0.054 0.000 2.021 143 L HA -0.220 4.118 4.340 -0.003 0.000 0.215 143 L C 2.542 179.416 176.870 0.007 0.000 1.074 143 L CA 1.067 55.886 54.840 -0.036 0.000 0.760 143 L CB -0.472 41.522 42.059 -0.109 0.000 0.889 143 L HN 0.084 nan 8.230 nan 0.000 0.433 144 I N -0.333 120.240 120.570 0.006 0.000 2.226 144 I HA -0.221 3.947 4.170 -0.003 0.000 0.245 144 I C 2.628 178.766 176.117 0.035 0.000 1.100 144 I CA 1.407 62.727 61.300 0.033 0.000 1.374 144 I CB -0.896 37.125 38.000 0.036 0.000 1.057 144 I HN 0.298 nan 8.210 nan 0.000 0.413 145 G N -0.153 108.662 108.800 0.026 0.000 2.475 145 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.220 145 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.220 145 G C 1.663 176.575 174.900 0.021 0.000 1.125 145 G CA 1.128 46.242 45.100 0.024 0.000 0.755 145 G HN 0.408 nan 8.290 nan 0.000 0.565 146 S N -0.193 115.519 115.700 0.020 0.000 2.517 146 S HA 0.243 4.711 4.470 -0.003 0.000 0.214 146 S C 0.630 175.247 174.600 0.028 0.000 0.991 146 S CA -0.616 57.596 58.200 0.020 0.000 0.906 146 S CB 0.274 63.484 63.200 0.018 0.000 0.789 146 S HN 0.193 nan 8.310 nan 0.000 0.513 147 I N 4.546 125.139 120.570 0.039 0.000 2.742 147 I HA 0.065 4.233 4.170 -0.003 0.000 0.287 147 I C -2.127 174.004 176.117 0.023 0.000 1.186 147 I CA -1.841 59.485 61.300 0.044 0.000 1.417 147 I CB 0.083 38.120 38.000 0.061 0.000 1.377 147 I HN 0.005 nan 8.210 nan 0.000 0.556 148 P HA 0.101 nan 4.420 nan 0.000 0.262 148 P C 0.760 178.051 177.300 -0.014 0.000 1.199 148 P CA 0.519 63.620 63.100 0.001 0.000 0.763 148 P CB 0.685 32.386 31.700 0.002 0.000 0.790 149 G N 1.697 110.482 108.800 -0.026 0.000 2.201 149 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.212 149 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.212 149 G C -0.087 174.779 174.900 -0.057 0.000 0.994 149 G CA -0.289 44.776 45.100 -0.058 0.000 0.644 149 G HN 0.518 nan 8.290 nan 0.000 0.508 150 V N 1.223 121.125 119.914 -0.020 0.000 2.530 150 V HA 0.476 4.594 4.120 -0.003 0.000 0.282 150 V C 0.832 176.931 176.094 0.007 0.000 1.048 150 V CA 0.476 62.778 62.300 0.004 0.000 0.997 150 V CB 1.462 33.302 31.823 0.029 0.000 0.987 150 V HN 0.384 nan 8.190 nan 0.000 0.477 151 E N 2.974 123.184 120.200 0.017 0.000 2.968 151 E HA 0.444 4.792 4.350 -0.003 0.000 0.202 151 E C 0.324 176.945 176.600 0.036 0.000 0.979 151 E CA 0.100 56.507 56.400 0.011 0.000 1.192 151 E CB 1.342 31.032 29.700 -0.017 0.000 1.059 151 E HN 0.939 nan 8.360 nan 0.000 0.470 152 G N 1.226 110.073 108.800 0.078 0.000 2.306 152 G HA2 0.069 4.028 3.960 -0.003 0.000 0.340 152 G HA3 0.069 4.028 3.960 -0.003 0.000 0.340 152 G C -0.485 174.547 174.900 0.219 0.000 1.630 152 G CA -0.608 44.570 45.100 0.131 0.000 0.937 152 G HN 0.019 nan 8.290 nan 0.000 0.693 153 T N -0.838 113.833 114.554 0.195 0.000 2.907 153 T HA 0.779 5.127 4.350 -0.003 0.000 0.292 153 T C -1.032 173.760 174.700 0.152 0.000 1.043 153 T CA -0.882 61.330 62.100 0.186 0.000 1.003 153 T CB 2.532 71.460 68.868 0.100 0.000 1.084 153 T HN 1.102 nan 8.240 nan 0.000 0.483 154 H N 1.080 120.104 119.070 -0.077 0.000 3.078 154 H HA 0.448 5.002 4.556 -0.002 0.000 0.319 154 H C -1.047 174.206 175.328 -0.126 0.000 0.995 154 H CA -0.259 55.703 56.048 -0.144 0.000 1.417 154 H CB 1.353 30.884 29.762 -0.385 0.000 1.598 154 H HN 0.793 nan 8.280 nan 0.000 0.515 155 T N 5.663 120.302 114.554 0.141 0.000 2.875 155 T HA 0.459 4.807 4.350 -0.003 0.000 0.284 155 T C 0.483 175.291 174.700 0.179 0.000 0.995 155 T CA -0.558 61.620 62.100 0.130 0.000 1.060 155 T CB 0.936 69.840 68.868 0.060 0.000 0.967 155 T HN 0.498 nan 8.240 nan 0.000 0.476 156 M N 3.084 122.785 119.600 0.167 0.000 2.142 156 M HA 0.460 4.938 4.480 -0.003 0.000 0.299 156 M C -0.819 175.577 176.300 0.159 0.000 0.960 156 M CA -0.501 54.892 55.300 0.156 0.000 0.920 156 M CB 1.713 34.390 32.600 0.128 0.000 1.541 156 M HN 0.445 nan 8.290 nan 0.000 0.429 157 I N 3.011 123.647 120.570 0.110 0.000 2.474 157 I HA 0.203 4.372 4.170 -0.003 0.000 0.287 157 I C -0.188 175.994 176.117 0.108 0.000 1.048 157 I CA -0.638 60.718 61.300 0.093 0.000 1.383 157 I CB 1.347 39.382 38.000 0.058 0.000 1.412 157 I HN 0.319 nan 8.210 nan 0.000 0.531 158 V N 7.798 127.782 119.914 0.117 0.000 2.455 158 V HA 0.054 4.172 4.120 -0.003 0.000 0.273 158 V C 0.990 177.121 176.094 0.062 0.000 1.045 158 V CA 0.056 62.426 62.300 0.117 0.000 0.976 158 V CB 1.019 32.924 31.823 0.137 0.000 0.993 158 V HN 0.649 nan 8.190 nan 0.000 0.475 159 L N 3.255 124.507 121.223 0.048 0.000 2.298 159 L HA 0.302 4.640 4.340 -0.003 0.000 0.209 159 L C 0.997 177.862 176.870 -0.009 0.000 1.084 159 L CA 0.820 55.673 54.840 0.022 0.000 0.816 159 L CB -0.021 42.053 42.059 0.026 0.000 0.967 159 L HN 0.422 nan 8.230 nan 0.000 0.460 160 K N 0.304 120.688 120.400 -0.027 0.000 2.501 160 K HA 0.368 4.686 4.320 -0.003 0.000 0.252 160 K C -1.332 175.184 176.600 -0.140 0.000 0.934 160 K CA -0.236 55.973 56.287 -0.131 0.000 0.797 160 K CB 2.402 34.767 32.500 -0.224 0.000 1.270 160 K HN -0.252 nan 8.250 nan 0.000 0.431 161 T N 3.784 118.244 114.554 -0.157 0.000 2.753 161 T HA 0.320 4.668 4.350 -0.003 0.000 0.297 161 T C 0.906 175.512 174.700 -0.157 0.000 0.981 161 T CA -0.486 61.564 62.100 -0.084 0.000 0.956 161 T CB 0.640 69.495 68.868 -0.023 0.000 0.936 161 T HN 0.380 nan 8.240 nan 0.000 0.463 162 H N 2.338 121.422 119.070 0.024 0.000 2.337 162 H HA 0.288 4.843 4.556 -0.003 0.000 0.311 162 H C 0.744 176.080 175.328 0.013 0.000 1.054 162 H CA 0.609 56.666 56.048 0.014 0.000 1.385 162 H CB 0.592 30.358 29.762 0.007 0.000 1.437 162 H HN 0.351 nan 8.280 nan 0.000 0.553 163 K N 0.569 121.059 120.400 0.150 0.000 2.378 163 K HA 0.234 4.552 4.320 -0.003 0.000 0.252 163 K C -1.218 175.420 176.600 0.064 0.000 0.931 163 K CA -0.337 55.999 56.287 0.082 0.000 0.794 163 K CB 2.248 34.785 32.500 0.062 0.000 1.181 163 K HN 0.045 nan 8.250 nan 0.000 0.425 164 E N 3.106 123.333 120.200 0.047 0.000 2.642 164 E HA 0.142 4.490 4.350 -0.003 0.000 0.284 164 E C -1.848 174.769 176.600 0.029 0.000 1.039 164 E CA -0.283 56.142 56.400 0.042 0.000 0.777 164 E CB 1.642 31.365 29.700 0.038 0.000 1.473 164 E HN 0.587 nan 8.360 nan 0.000 0.388 165 T N 0.315 114.884 114.554 0.025 0.000 2.906 165 T HA 0.312 4.660 4.350 -0.003 0.000 0.295 165 T C 0.955 175.662 174.700 0.012 0.000 1.075 165 T CA -0.020 62.089 62.100 0.015 0.000 1.005 165 T CB 1.638 70.512 68.868 0.010 0.000 1.136 165 T HN 0.338 nan 8.240 nan 0.000 0.498 166 T N -0.184 114.372 114.554 0.003 0.000 3.060 166 T HA 0.335 4.683 4.350 -0.003 0.000 0.249 166 T C 0.364 175.056 174.700 -0.013 0.000 1.079 166 T CA -0.024 62.073 62.100 -0.004 0.000 1.013 166 T CB -0.130 68.729 68.868 -0.014 0.000 0.975 166 T HN 0.622 nan 8.240 nan 0.000 0.518 167 E N 1.514 121.707 120.200 -0.011 0.000 2.289 167 E HA 0.461 4.809 4.350 -0.003 0.000 0.278 167 E C -0.550 176.042 176.600 -0.014 0.000 1.032 167 E CA -0.399 55.992 56.400 -0.016 0.000 0.854 167 E CB 1.047 30.740 29.700 -0.011 0.000 1.046 167 E HN 0.462 nan 8.360 nan 0.000 0.409 168 L N 4.300 125.512 121.223 -0.019 0.000 2.360 168 L HA 0.481 4.820 4.340 -0.003 0.000 0.271 168 L C -2.068 174.793 176.870 -0.015 0.000 1.057 168 L CA -2.326 52.504 54.840 -0.016 0.000 0.803 168 L CB 0.269 42.317 42.059 -0.019 0.000 1.207 168 L HN 0.324 nan 8.230 nan 0.000 0.445 169 P HA 0.382 nan 4.420 nan 0.000 0.272 169 P C -0.911 176.382 177.300 -0.012 0.000 1.240 169 P CA -0.199 62.894 63.100 -0.011 0.000 0.791 169 P CB 0.730 32.423 31.700 -0.012 0.000 0.978 170 I N 0.000 120.564 120.570 -0.009 0.000 2.984 170 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 170 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 170 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494