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 1d2z_1_B DATA FIRST_RESID 23 DATA SEQUENCE LSSKYSRNTE LRRVEDNDIY RLAKILDENS CWRKLMSIIP KGMDVQACSG DATA SEQUENCE AGCLNFPAEI KKGFKYTAQD VFQIDEAANR LPPDQSKSQM MIDEWKTSGK DATA SEQUENCE LNERPTVGVL LQLLVQAELF SAADFVALDF LNESTPARPV DGPGALISLE 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.861 176.870 -0.014 0.000 1.165 23 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 23 L CB 0.000 42.060 42.059 0.002 0.000 0.961 24 S N 0.356 116.044 115.700 -0.020 0.000 2.859 24 S HA 0.112 4.583 4.470 0.002 0.000 0.245 24 S C 0.490 175.059 174.600 -0.051 0.000 1.008 24 S CA -0.013 58.167 58.200 -0.033 0.000 1.089 24 S CB -0.501 62.682 63.200 -0.029 0.000 0.798 24 S HN 0.559 nan 8.310 nan 0.000 0.477 25 S N 0.621 116.293 115.700 -0.047 0.000 2.593 25 S HA 0.294 4.765 4.470 0.002 0.000 0.269 25 S C 1.017 175.527 174.600 -0.150 0.000 1.334 25 S CA -0.619 57.542 58.200 -0.066 0.000 1.015 25 S CB 0.717 63.907 63.200 -0.016 0.000 0.912 25 S HN 0.475 nan 8.310 nan 0.000 0.541 26 K N 0.185 120.427 120.400 -0.263 0.000 2.097 26 K HA 0.010 4.331 4.320 0.002 0.000 0.205 26 K C -0.378 175.734 176.600 -0.812 0.000 1.050 26 K CA 1.244 57.168 56.287 -0.605 0.000 0.938 26 K CB -0.172 31.813 32.500 -0.858 0.000 0.718 26 K HN 0.662 nan 8.250 nan 0.000 0.442 27 Y N -0.902 119.355 120.300 -0.070 0.000 2.634 27 Y HA 0.253 4.804 4.550 0.002 0.000 0.340 27 Y C 0.148 176.038 175.900 -0.016 0.000 1.058 27 Y CA -1.439 56.621 58.100 -0.066 0.000 1.081 27 Y CB 1.666 40.054 38.460 -0.121 0.000 1.295 27 Y HN -0.160 nan 8.280 nan 0.000 0.487 28 S N -0.487 115.314 115.700 0.168 0.000 2.677 28 S HA 0.539 5.011 4.470 0.002 0.000 0.304 28 S C 0.432 175.090 174.600 0.097 0.000 1.108 28 S CA -0.966 57.295 58.200 0.100 0.000 0.944 28 S CB 2.010 65.246 63.200 0.060 0.000 1.127 28 S HN 0.719 nan 8.310 nan 0.000 0.511 29 R N 0.511 121.056 120.500 0.074 0.000 2.159 29 R HA -0.056 4.286 4.340 0.002 0.000 0.237 29 R C 1.029 177.355 176.300 0.044 0.000 1.131 29 R CA 1.921 58.059 56.100 0.064 0.000 0.982 29 R CB -0.599 29.734 30.300 0.055 0.000 0.868 29 R HN 0.717 nan 8.270 nan 0.000 0.453 30 N N -0.843 117.878 118.700 0.036 0.000 2.412 30 N HA -0.022 4.719 4.740 0.002 0.000 0.184 30 N C -0.408 175.106 175.510 0.006 0.000 1.101 30 N CA 0.410 53.471 53.050 0.019 0.000 0.881 30 N CB 0.523 39.020 38.487 0.018 0.000 0.969 30 N HN -0.029 nan 8.380 nan 0.000 0.459 31 T N 1.789 116.353 114.554 0.017 0.000 2.853 31 T HA 0.034 4.386 4.350 0.002 0.000 0.298 31 T C 0.209 174.872 174.700 -0.063 0.000 0.978 31 T CA 0.081 62.179 62.100 -0.003 0.000 1.152 31 T CB 0.472 69.365 68.868 0.041 0.000 0.914 31 T HN 0.141 nan 8.240 nan 0.000 0.539 32 E N 2.446 122.600 120.200 -0.078 0.000 2.373 32 E HA 0.100 4.452 4.350 0.002 0.000 0.267 32 E C 1.106 177.606 176.600 -0.167 0.000 1.032 32 E CA -0.393 55.935 56.400 -0.120 0.000 0.889 32 E CB 0.758 30.397 29.700 -0.101 0.000 0.984 32 E HN 0.554 nan 8.360 nan 0.000 0.425 33 L N 2.677 123.775 121.223 -0.209 0.000 2.127 33 L HA -0.240 4.102 4.340 0.002 0.000 0.211 33 L C 2.521 179.288 176.870 -0.171 0.000 1.089 33 L CA 1.496 56.210 54.840 -0.210 0.000 0.757 33 L CB -0.625 41.283 42.059 -0.252 0.000 0.899 33 L HN 0.559 nan 8.230 nan 0.000 0.434 34 R N -0.340 120.074 120.500 -0.144 0.000 2.237 34 R HA -0.082 4.259 4.340 0.002 0.000 0.219 34 R C 1.842 178.091 176.300 -0.086 0.000 1.080 34 R CA 0.628 56.670 56.100 -0.096 0.000 0.995 34 R CB -0.268 29.987 30.300 -0.075 0.000 0.875 34 R HN 0.230 nan 8.270 nan 0.000 0.462 35 R N 1.021 121.457 120.500 -0.106 0.000 2.276 35 R HA 0.204 4.545 4.340 0.002 0.000 0.196 35 R C 0.297 176.533 176.300 -0.105 0.000 0.961 35 R CA 0.081 56.136 56.100 -0.076 0.000 1.024 35 R CB 0.033 30.303 30.300 -0.049 0.000 0.940 35 R HN 0.044 nan 8.270 nan 0.000 0.480 36 V N 2.308 122.067 119.914 -0.259 0.000 2.715 36 V HA -0.010 4.112 4.120 0.002 0.000 0.299 36 V C 0.868 176.856 176.094 -0.176 0.000 1.054 36 V CA -0.402 61.606 62.300 -0.487 0.000 1.077 36 V CB 1.007 32.373 31.823 -0.762 0.000 0.972 36 V HN 0.184 nan 8.190 nan 0.000 0.484 37 E N 2.365 122.547 120.200 -0.031 0.000 2.465 37 E HA -0.099 4.253 4.350 0.002 0.000 0.260 37 E C 0.744 177.360 176.600 0.027 0.000 0.980 37 E CA 0.048 56.472 56.400 0.041 0.000 0.927 37 E CB 0.509 30.272 29.700 0.106 0.000 0.934 37 E HN 0.768 nan 8.360 nan 0.000 0.459 38 D N 3.497 123.916 120.400 0.031 0.000 2.149 38 D HA -0.273 4.369 4.640 0.002 0.000 0.194 38 D C 1.502 177.867 176.300 0.107 0.000 1.001 38 D CA 1.637 55.666 54.000 0.048 0.000 0.849 38 D CB 0.014 40.825 40.800 0.018 0.000 0.939 38 D HN 0.565 nan 8.370 nan 0.000 0.449 39 N N -0.455 118.310 118.700 0.109 0.000 2.244 39 N HA -0.148 4.593 4.740 0.002 0.000 0.183 39 N C 0.976 176.644 175.510 0.263 0.000 1.016 39 N CA 0.987 54.140 53.050 0.172 0.000 0.866 39 N CB 0.073 38.635 38.487 0.125 0.000 0.980 39 N HN 0.174 nan 8.380 nan 0.000 0.430 40 D N 0.957 121.498 120.400 0.235 0.000 2.123 40 D HA -0.066 4.575 4.640 0.002 0.000 0.200 40 D C 2.047 178.635 176.300 0.480 0.000 0.976 40 D CA 0.405 54.623 54.000 0.363 0.000 0.831 40 D CB -0.043 40.847 40.800 0.150 0.000 0.974 40 D HN 0.279 nan 8.370 nan 0.000 0.469 41 I N 0.532 121.283 120.570 0.301 0.000 2.286 41 I HA -0.259 3.913 4.170 0.002 0.000 0.248 41 I C 2.267 178.530 176.117 0.245 0.000 1.115 41 I CA 0.869 62.341 61.300 0.287 0.000 1.392 41 I CB -1.002 37.093 38.000 0.158 0.000 1.065 41 I HN 0.055 nan 8.210 nan 0.000 0.418 42 Y N 2.284 122.650 120.300 0.110 0.000 2.181 42 Y HA -0.193 4.358 4.550 0.002 0.000 0.288 42 Y C 2.767 178.680 175.900 0.022 0.000 1.146 42 Y CA 1.631 59.761 58.100 0.051 0.000 1.164 42 Y CB -0.271 38.210 38.460 0.036 0.000 0.982 42 Y HN 0.052 nan 8.280 nan 0.000 0.515 43 R N -0.624 119.877 120.500 0.003 0.000 2.096 43 R HA -0.155 4.186 4.340 0.002 0.000 0.235 43 R C 2.148 178.172 176.300 -0.459 0.000 1.127 43 R CA 1.472 57.440 56.100 -0.220 0.000 0.968 43 R CB -0.713 29.583 30.300 -0.007 0.000 0.861 43 R HN 0.369 nan 8.270 nan 0.000 0.440 44 L N 0.884 121.972 121.223 -0.226 0.000 2.046 44 L HA -0.069 4.272 4.340 0.002 0.000 0.208 44 L C 2.268 179.031 176.870 -0.177 0.000 1.077 44 L CA 1.913 56.623 54.840 -0.217 0.000 0.747 44 L CB -0.654 41.489 42.059 0.139 0.000 0.896 44 L HN 0.101 nan 8.230 nan 0.000 0.432 45 A N -0.406 122.332 122.820 -0.137 0.000 1.883 45 A HA -0.214 4.107 4.320 0.002 0.000 0.217 45 A C 2.208 179.660 177.584 -0.220 0.000 1.186 45 A CA 1.888 53.840 52.037 -0.142 0.000 0.624 45 A CB -0.581 18.348 19.000 -0.119 0.000 0.822 45 A HN 0.412 nan 8.150 nan 0.000 0.444 46 K N -0.079 120.095 120.400 -0.377 0.000 2.147 46 K HA -0.037 4.284 4.320 0.002 0.000 0.205 46 K C 1.749 178.222 176.600 -0.212 0.000 1.049 46 K CA 1.187 57.279 56.287 -0.327 0.000 0.936 46 K CB -0.658 31.590 32.500 -0.421 0.000 0.722 46 K HN 0.672 nan 8.250 nan 0.000 0.446 47 I N 0.556 120.983 120.570 -0.238 0.000 2.202 47 I HA -0.234 3.937 4.170 0.002 0.000 0.242 47 I C 2.109 178.174 176.117 -0.087 0.000 1.091 47 I CA 0.969 62.162 61.300 -0.179 0.000 1.368 47 I CB -0.251 37.600 38.000 -0.249 0.000 1.058 47 I HN 0.006 nan 8.210 nan 0.000 0.410 48 L N 0.255 121.444 121.223 -0.056 0.000 2.275 48 L HA -0.171 4.171 4.340 0.002 0.000 0.215 48 L C 1.866 178.808 176.870 0.120 0.000 1.119 48 L CA 0.759 55.621 54.840 0.037 0.000 0.790 48 L CB -0.560 41.549 42.059 0.083 0.000 0.919 48 L HN 0.252 nan 8.230 nan 0.000 0.443 49 D N 0.245 120.681 120.400 0.061 0.000 2.178 49 D HA -0.085 4.556 4.640 0.002 0.000 0.202 49 D C 0.673 177.030 176.300 0.094 0.000 0.974 49 D CA 0.658 54.725 54.000 0.112 0.000 0.841 49 D CB 0.018 40.815 40.800 -0.004 0.000 0.953 49 D HN 0.402 nan 8.370 nan 0.000 0.478 50 E N 1.610 121.825 120.200 0.025 0.000 2.415 50 E HA -0.011 4.340 4.350 0.002 0.000 0.263 50 E C 0.331 176.935 176.600 0.007 0.000 0.995 50 E CA 0.003 56.407 56.400 0.007 0.000 0.915 50 E CB 0.297 29.986 29.700 -0.018 0.000 0.951 50 E HN 0.097 nan 8.360 nan 0.000 0.449 51 N N 1.967 120.667 118.700 -0.001 0.000 2.708 51 N HA -0.219 4.522 4.740 0.002 0.000 0.251 51 N C -0.637 174.839 175.510 -0.056 0.000 1.123 51 N CA 1.190 54.225 53.050 -0.025 0.000 0.739 51 N CB -1.353 37.114 38.487 -0.034 0.000 1.113 51 N HN 0.548 nan 8.380 nan 0.000 0.561 52 S N -2.651 113.039 115.700 -0.016 0.000 3.581 52 S HA -0.269 4.202 4.470 0.002 0.000 0.354 52 S C 1.506 175.915 174.600 -0.319 0.000 1.059 52 S CA 0.725 58.858 58.200 -0.112 0.000 1.060 52 S CB -2.021 61.063 63.200 -0.194 0.000 0.908 52 S HN 0.674 nan 8.310 nan 0.000 0.475 53 C N 1.196 120.422 119.300 -0.123 0.000 2.422 53 C HA -0.099 4.363 4.460 0.002 0.000 0.286 53 C C 2.698 177.609 174.990 -0.132 0.000 1.412 53 C CA 0.623 59.560 59.018 -0.135 0.000 1.786 53 C CB -1.541 26.163 27.740 -0.059 0.000 1.835 53 C HN 1.002 nan 8.230 nan 0.000 0.533 54 W N 1.710 122.964 121.300 -0.076 0.000 2.350 54 W HA -0.119 4.542 4.660 0.001 0.000 0.289 54 W C 1.991 178.448 176.519 -0.103 0.000 1.215 54 W CA 0.595 57.891 57.345 -0.082 0.000 1.236 54 W CB -1.288 28.129 29.460 -0.071 0.000 1.130 54 W HN 0.356 nan 8.180 nan 0.000 0.541 55 R N 1.192 121.116 120.500 -0.960 0.000 2.081 55 R HA -0.103 4.238 4.340 0.002 0.000 0.235 55 R C 2.349 178.404 176.300 -0.408 0.000 1.131 55 R CA 1.868 57.444 56.100 -0.874 0.000 0.960 55 R CB -0.367 29.317 30.300 -1.027 0.000 0.856 55 R HN 0.228 nan 8.270 nan 0.000 0.436 56 K N 0.536 120.738 120.400 -0.330 0.000 2.057 56 K HA -0.145 4.176 4.320 0.002 0.000 0.207 56 K C 2.105 178.598 176.600 -0.180 0.000 1.049 56 K CA 1.048 57.198 56.287 -0.228 0.000 0.931 56 K CB -0.256 32.127 32.500 -0.195 0.000 0.714 56 K HN 0.037 nan 8.250 nan 0.000 0.440 57 L N 1.188 122.324 121.223 -0.146 0.000 2.027 57 L HA -0.093 4.248 4.340 0.002 0.000 0.206 57 L C 2.314 179.090 176.870 -0.157 0.000 1.074 57 L CA 1.548 56.314 54.840 -0.124 0.000 0.745 57 L CB -0.399 41.619 42.059 -0.068 0.000 0.898 57 L HN 0.163 nan 8.230 nan 0.000 0.433 58 M N -1.173 118.343 119.600 -0.141 0.000 2.149 58 M HA -0.230 4.251 4.480 0.002 0.000 0.261 58 M C 2.075 178.333 176.300 -0.069 0.000 1.064 58 M CA 2.077 57.291 55.300 -0.145 0.000 1.102 58 M CB -0.068 32.479 32.600 -0.088 0.000 1.369 58 M HN 0.361 nan 8.290 nan 0.000 0.408 59 S N 0.659 116.285 115.700 -0.124 0.000 2.423 59 S HA -0.045 4.426 4.470 0.002 0.000 0.231 59 S C 1.550 176.006 174.600 -0.240 0.000 1.014 59 S CA 1.337 59.433 58.200 -0.172 0.000 0.965 59 S CB -0.577 62.482 63.200 -0.234 0.000 0.785 59 S HN 0.765 nan 8.310 nan 0.000 0.495 60 I N -1.728 118.793 120.570 -0.083 0.000 3.956 60 I HA 0.383 4.554 4.170 0.002 0.000 0.333 60 I C -0.139 176.254 176.117 0.460 0.000 1.302 60 I CA -0.254 61.154 61.300 0.180 0.000 1.122 60 I CB -0.104 38.007 38.000 0.185 0.000 1.013 60 I HN -0.046 nan 8.210 nan 0.000 0.405 61 I N 4.665 125.363 120.570 0.213 0.000 2.671 61 I HA 0.119 4.290 4.170 0.002 0.000 0.285 61 I C -2.018 174.240 176.117 0.236 0.000 1.148 61 I CA -1.272 60.108 61.300 0.134 0.000 1.386 61 I CB -0.061 37.839 38.000 -0.166 0.000 1.406 61 I HN -0.015 nan 8.210 nan 0.000 0.540 62 P HA 0.033 nan 4.420 nan 0.000 0.269 62 P C -0.651 176.629 177.300 -0.033 0.000 1.209 62 P CA -0.337 62.742 63.100 -0.035 0.000 0.776 62 P CB 0.560 32.213 31.700 -0.078 0.000 0.876 63 K N 1.871 122.199 120.400 -0.119 0.000 2.174 63 K HA 0.412 4.733 4.320 0.002 0.000 0.275 63 K C 0.622 177.181 176.600 -0.069 0.000 1.015 63 K CA -0.064 56.172 56.287 -0.086 0.000 0.933 63 K CB -0.034 32.404 32.500 -0.103 0.000 1.025 63 K HN 0.706 nan 8.250 nan 0.000 0.463 64 G N 3.966 112.745 108.800 -0.034 0.000 2.338 64 G HA2 -0.267 3.694 3.960 0.002 0.000 0.296 64 G HA3 -0.267 3.694 3.960 0.002 0.000 0.296 64 G C -0.056 174.836 174.900 -0.014 0.000 1.040 64 G CA 0.325 45.411 45.100 -0.023 0.000 1.004 64 G HN 0.527 nan 8.290 nan 0.000 0.509 65 M N 0.002 119.610 119.600 0.014 0.000 2.250 65 M HA 0.221 4.702 4.480 0.002 0.000 0.344 65 M C 0.381 176.696 176.300 0.026 0.000 1.150 65 M CA -0.391 54.924 55.300 0.025 0.000 1.147 65 M CB 0.777 33.418 32.600 0.067 0.000 1.498 65 M HN 0.127 nan 8.290 nan 0.000 0.461 66 D N 2.660 123.072 120.400 0.019 0.000 2.563 66 D HA 0.150 4.791 4.640 0.002 0.000 0.222 66 D C 0.898 177.214 176.300 0.026 0.000 1.145 66 D CA -0.212 53.797 54.000 0.016 0.000 1.001 66 D CB 0.371 41.177 40.800 0.010 0.000 1.049 66 D HN 0.366 nan 8.370 nan 0.000 0.515 67 V N 3.081 123.013 119.914 0.030 0.000 2.252 67 V HA -0.340 3.782 4.120 0.002 0.000 0.255 67 V C 2.486 178.595 176.094 0.025 0.000 1.071 67 V CA 1.741 64.061 62.300 0.033 0.000 1.050 67 V CB -0.383 31.449 31.823 0.015 0.000 0.654 67 V HN 0.545 nan 8.190 nan 0.000 0.448 68 Q N -0.593 119.215 119.800 0.015 0.000 2.084 68 Q HA -0.144 4.198 4.340 0.002 0.000 0.202 68 Q C 2.404 178.415 176.000 0.020 0.000 0.978 68 Q CA 2.012 57.823 55.803 0.013 0.000 0.844 68 Q CB -0.688 28.055 28.738 0.008 0.000 0.898 68 Q HN 0.705 nan 8.270 nan 0.000 0.426 69 A N -0.335 122.497 122.820 0.020 0.000 2.014 69 A HA -0.115 4.207 4.320 0.002 0.000 0.218 69 A C 2.257 179.859 177.584 0.030 0.000 1.163 69 A CA 1.067 53.117 52.037 0.021 0.000 0.652 69 A CB -0.436 18.574 19.000 0.017 0.000 0.808 69 A HN 0.439 nan 8.150 nan 0.000 0.449 70 C N -0.677 118.646 119.300 0.038 0.000 2.696 70 C HA 0.142 4.604 4.460 0.002 0.000 0.264 70 C C 2.883 177.908 174.990 0.059 0.000 1.288 70 C CA 0.568 59.617 59.018 0.053 0.000 1.717 70 C CB -1.081 26.700 27.740 0.067 0.000 1.893 70 C HN 0.599 nan 8.230 nan 0.000 0.577 71 S N 0.826 116.556 115.700 0.049 0.000 2.383 71 S HA 0.021 4.492 4.470 0.002 0.000 0.227 71 S C 1.444 176.074 174.600 0.049 0.000 1.026 71 S CA 0.898 59.127 58.200 0.049 0.000 0.981 71 S CB -0.370 62.852 63.200 0.036 0.000 0.818 71 S HN 0.744 nan 8.310 nan 0.000 0.472 72 G N 0.981 109.807 108.800 0.042 0.000 2.630 72 G HA2 0.425 4.387 3.960 0.002 0.000 0.236 72 G HA3 0.425 4.387 3.960 0.002 0.000 0.236 72 G C -0.028 174.900 174.900 0.046 0.000 1.248 72 G CA -0.134 44.990 45.100 0.040 0.000 0.844 72 G HN 0.518 nan 8.290 nan 0.000 0.588 73 A N -0.028 122.818 122.820 0.043 0.000 2.522 73 A HA 0.522 4.844 4.320 0.002 0.000 0.256 73 A C 1.656 179.266 177.584 0.044 0.000 1.086 73 A CA 1.051 53.115 52.037 0.045 0.000 0.763 73 A CB -0.488 18.537 19.000 0.041 0.000 1.024 73 A HN 2.621 nan 8.150 nan 0.000 0.502 74 G N 1.012 109.842 108.800 0.050 0.000 2.153 74 G HA2 -0.304 3.657 3.960 0.002 0.000 0.252 74 G HA3 -0.304 3.657 3.960 0.002 0.000 0.252 74 G C 0.765 175.695 174.900 0.050 0.000 0.994 74 G CA 0.524 45.654 45.100 0.050 0.000 0.698 74 G HN 1.033 nan 8.290 nan 0.000 0.521 75 C N -0.454 118.877 119.300 0.052 0.000 2.673 75 C HA 0.471 4.933 4.460 0.002 0.000 0.264 75 C C 1.389 176.414 174.990 0.058 0.000 1.304 75 C CA 0.137 59.184 59.018 0.048 0.000 1.727 75 C CB -0.599 27.167 27.740 0.043 0.000 1.932 75 C HN 0.560 nan 8.230 nan 0.000 0.563 76 L N 2.904 124.172 121.223 0.075 0.000 2.314 76 L HA 0.340 4.681 4.340 0.002 0.000 0.275 76 L C -0.184 176.755 176.870 0.115 0.000 1.068 76 L CA -0.018 54.880 54.840 0.097 0.000 0.894 76 L CB -0.161 41.973 42.059 0.125 0.000 1.275 76 L HN 0.212 nan 8.230 nan 0.000 0.432 77 N N 3.673 122.426 118.700 0.088 0.000 2.448 77 N HA -0.073 4.668 4.740 0.002 0.000 0.250 77 N C 0.764 176.342 175.510 0.113 0.000 1.136 77 N CA 0.114 53.220 53.050 0.092 0.000 0.953 77 N CB 0.465 38.980 38.487 0.046 0.000 1.251 77 N HN 0.597 nan 8.380 nan 0.000 0.502 78 F N 6.614 126.576 119.950 0.020 0.000 2.069 78 F HA -0.019 4.509 4.527 0.002 0.000 0.298 78 F C -0.921 174.880 175.800 0.001 0.000 1.113 78 F CA 1.277 59.289 58.000 0.020 0.000 1.214 78 F CB -0.840 38.183 39.000 0.039 0.000 0.978 78 F HN 0.465 nan 8.300 nan 0.000 0.474 79 P HA -0.164 nan 4.420 nan 0.000 0.215 79 P C 1.483 178.691 177.300 -0.153 0.000 1.153 79 P CA 2.394 65.441 63.100 -0.088 0.000 0.853 79 P CB -0.303 31.418 31.700 0.035 0.000 0.788 80 A N -0.152 122.612 122.820 -0.094 0.000 1.898 80 A HA -0.175 4.147 4.320 0.002 0.000 0.216 80 A C 2.152 179.647 177.584 -0.148 0.000 1.181 80 A CA 1.371 53.352 52.037 -0.094 0.000 0.620 80 A CB -1.035 17.938 19.000 -0.044 0.000 0.819 80 A HN 0.048 nan 8.150 nan 0.000 0.442 81 E N 0.391 120.487 120.200 -0.174 0.000 2.153 81 E HA -0.165 4.187 4.350 0.002 0.000 0.194 81 E C 1.921 178.315 176.600 -0.343 0.000 0.988 81 E CA 1.416 57.694 56.400 -0.204 0.000 0.811 81 E CB -0.526 29.092 29.700 -0.136 0.000 0.746 81 E HN 0.906 nan 8.360 nan 0.000 0.466 82 I N -1.729 118.522 120.570 -0.533 0.000 3.291 82 I HA -0.040 4.131 4.170 0.002 0.000 0.279 82 I C 1.615 177.432 176.117 -0.501 0.000 1.294 82 I CA 0.584 61.454 61.300 -0.717 0.000 1.428 82 I CB -0.179 37.225 38.000 -0.993 0.000 1.070 82 I HN -0.154 nan 8.210 nan 0.000 0.478 83 K N 1.993 122.203 120.400 -0.317 0.000 2.209 83 K HA -0.078 4.243 4.320 0.002 0.000 0.204 83 K C 1.551 178.033 176.600 -0.197 0.000 1.048 83 K CA 1.228 57.388 56.287 -0.211 0.000 0.940 83 K CB -0.117 32.297 32.500 -0.143 0.000 0.729 83 K HN 0.422 nan 8.250 nan 0.000 0.451 84 K N 0.514 120.783 120.400 -0.219 0.000 2.505 84 K HA 0.056 4.377 4.320 0.002 0.000 0.192 84 K C 0.477 176.951 176.600 -0.209 0.000 1.025 84 K CA 0.171 56.354 56.287 -0.174 0.000 1.086 84 K CB 0.497 32.911 32.500 -0.142 0.000 0.840 84 K HN 0.298 nan 8.250 nan 0.000 0.514 85 G N 0.934 109.538 108.800 -0.326 0.000 2.728 85 G HA2 -0.259 3.703 3.960 0.002 0.000 0.294 85 G HA3 -0.259 3.703 3.960 0.002 0.000 0.294 85 G C -0.832 173.764 174.900 -0.508 0.000 1.342 85 G CA -0.941 43.943 45.100 -0.360 0.000 0.866 85 G HN 0.096 nan 8.290 nan 0.000 0.534 86 F N 0.514 120.427 119.950 -0.062 0.000 2.422 86 F HA 0.638 5.166 4.527 0.002 0.000 0.333 86 F C 1.555 177.305 175.800 -0.085 0.000 1.095 86 F CA -0.186 57.780 58.000 -0.057 0.000 1.038 86 F CB 2.049 41.038 39.000 -0.019 0.000 1.156 86 F HN 0.746 nan 8.300 nan 0.000 0.483 87 K N 1.675 122.093 120.400 0.031 0.000 2.002 87 K HA -0.096 4.225 4.320 0.002 0.000 0.209 87 K C -0.411 176.014 176.600 -0.291 0.000 1.048 87 K CA 1.553 57.704 56.287 -0.227 0.000 0.930 87 K CB -0.041 32.186 32.500 -0.454 0.000 0.714 87 K HN 0.523 nan 8.250 nan 0.000 0.438 88 Y N 0.013 120.360 120.300 0.078 0.000 2.496 88 Y HA 0.283 4.834 4.550 0.002 0.000 0.331 88 Y C 0.515 176.441 175.900 0.044 0.000 1.140 88 Y CA -0.883 57.247 58.100 0.050 0.000 1.166 88 Y CB 1.709 40.176 38.460 0.012 0.000 1.249 88 Y HN 0.052 nan 8.280 nan 0.000 0.479 89 T N -2.610 112.074 114.554 0.215 0.000 2.905 89 T HA 0.633 4.984 4.350 0.002 0.000 0.283 89 T C 1.001 175.748 174.700 0.078 0.000 1.031 89 T CA -0.383 61.782 62.100 0.108 0.000 1.002 89 T CB 1.344 70.266 68.868 0.089 0.000 1.200 89 T HN 0.687 nan 8.240 nan 0.000 0.560 90 A N -0.277 122.561 122.820 0.029 0.000 2.125 90 A HA -0.056 4.265 4.320 0.002 0.000 0.219 90 A C 2.245 179.870 177.584 0.068 0.000 1.156 90 A CA 1.277 53.324 52.037 0.016 0.000 0.671 90 A CB -0.965 18.025 19.000 -0.017 0.000 0.794 90 A HN 0.856 nan 8.150 nan 0.000 0.459 91 Q N -0.470 119.378 119.800 0.080 0.000 2.137 91 Q HA -0.100 4.241 4.340 0.002 0.000 0.198 91 Q C 1.055 177.164 176.000 0.182 0.000 0.960 91 Q CA 1.141 57.012 55.803 0.113 0.000 0.847 91 Q CB -0.145 28.636 28.738 0.072 0.000 0.915 91 Q HN 0.636 nan 8.270 nan 0.000 0.448 92 D N 0.481 120.977 120.400 0.159 0.000 2.178 92 D HA -0.098 4.544 4.640 0.002 0.000 0.202 92 D C 1.959 178.322 176.300 0.104 0.000 0.974 92 D CA 0.883 54.973 54.000 0.150 0.000 0.841 92 D CB 0.263 41.198 40.800 0.225 0.000 0.953 92 D HN 0.065 nan 8.370 nan 0.000 0.478 93 V N 1.135 121.123 119.914 0.124 0.000 2.427 93 V HA -0.213 3.908 4.120 0.002 0.000 0.248 93 V C 2.134 178.380 176.094 0.253 0.000 1.051 93 V CA 1.054 63.456 62.300 0.171 0.000 1.048 93 V CB -0.599 31.260 31.823 0.061 0.000 0.666 93 V HN 0.088 nan 8.190 nan 0.000 0.456 94 F N 1.257 121.258 119.950 0.085 0.000 2.134 94 F HA -0.210 4.318 4.527 0.002 0.000 0.299 94 F C 2.505 178.349 175.800 0.074 0.000 1.097 94 F CA 1.837 59.885 58.000 0.080 0.000 1.264 94 F CB -0.330 38.696 39.000 0.044 0.000 1.001 94 F HN 0.152 nan 8.300 nan 0.000 0.479 95 Q N 0.056 119.876 119.800 0.034 0.000 2.197 95 Q HA -0.222 4.120 4.340 0.002 0.000 0.207 95 Q C 2.208 178.102 176.000 -0.177 0.000 0.984 95 Q CA 1.674 57.423 55.803 -0.090 0.000 0.869 95 Q CB -0.239 28.521 28.738 0.037 0.000 0.906 95 Q HN 0.440 nan 8.270 nan 0.000 0.426 96 I N 1.110 121.608 120.570 -0.119 0.000 2.233 96 I HA -0.220 3.951 4.170 0.002 0.000 0.243 96 I C 1.835 177.823 176.117 -0.215 0.000 1.093 96 I CA 1.307 62.490 61.300 -0.196 0.000 1.380 96 I CB -1.142 36.687 38.000 -0.285 0.000 1.067 96 I HN 0.215 nan 8.210 nan 0.000 0.413 97 D N 0.705 121.038 120.400 -0.111 0.000 2.092 97 D HA -0.237 4.404 4.640 0.002 0.000 0.193 97 D C 2.005 178.137 176.300 -0.280 0.000 0.994 97 D CA 1.398 55.336 54.000 -0.103 0.000 0.828 97 D CB -0.060 40.734 40.800 -0.009 0.000 0.963 97 D HN 0.451 nan 8.370 nan 0.000 0.450 98 E N 0.961 120.814 120.200 -0.579 0.000 2.021 98 E HA -0.230 4.121 4.350 0.002 0.000 0.200 98 E C 2.086 178.533 176.600 -0.256 0.000 1.015 98 E CA 1.415 57.494 56.400 -0.536 0.000 0.824 98 E CB -0.083 29.161 29.700 -0.760 0.000 0.762 98 E HN 0.128 nan 8.360 nan 0.000 0.454 99 A N 1.163 123.851 122.820 -0.219 0.000 1.908 99 A HA -0.164 4.158 4.320 0.002 0.000 0.218 99 A C 2.411 179.922 177.584 -0.122 0.000 1.181 99 A CA 2.371 54.325 52.037 -0.138 0.000 0.627 99 A CB -0.880 18.047 19.000 -0.122 0.000 0.818 99 A HN 0.474 nan 8.150 nan 0.000 0.445 100 A N -0.184 122.549 122.820 -0.145 0.000 1.969 100 A HA -0.144 4.178 4.320 0.002 0.000 0.218 100 A C 1.846 179.379 177.584 -0.086 0.000 1.169 100 A CA 1.553 53.517 52.037 -0.122 0.000 0.635 100 A CB -0.558 18.348 19.000 -0.157 0.000 0.810 100 A HN 0.534 nan 8.150 nan 0.000 0.445 101 N N 0.011 118.658 118.700 -0.087 0.000 2.289 101 N HA -0.105 4.636 4.740 0.002 0.000 0.184 101 N C 1.677 177.162 175.510 -0.043 0.000 1.016 101 N CA 0.985 54.002 53.050 -0.055 0.000 0.872 101 N CB -0.338 38.116 38.487 -0.054 0.000 0.973 101 N HN 0.553 nan 8.380 nan 0.000 0.433 102 R N -0.132 120.337 120.500 -0.052 0.000 2.148 102 R HA 0.132 4.473 4.340 0.002 0.000 0.223 102 R C 0.630 176.911 176.300 -0.032 0.000 1.088 102 R CA 0.345 56.423 56.100 -0.036 0.000 0.985 102 R CB 0.068 30.345 30.300 -0.039 0.000 0.880 102 R HN 0.138 nan 8.270 nan 0.000 0.451 103 L N 1.756 122.955 121.223 -0.040 0.000 2.454 103 L HA 0.300 4.641 4.340 0.002 0.000 0.256 103 L C -1.839 175.015 176.870 -0.027 0.000 1.136 103 L CA -2.445 52.374 54.840 -0.034 0.000 0.804 103 L CB 0.134 42.167 42.059 -0.043 0.000 1.181 103 L HN -0.087 nan 8.230 nan 0.000 0.469 104 P HA 0.003 nan 4.420 nan 0.000 0.267 104 P C -2.169 175.123 177.300 -0.013 0.000 1.201 104 P CA -1.010 62.082 63.100 -0.014 0.000 0.775 104 P CB -0.154 31.539 31.700 -0.011 0.000 0.854 105 P HA -0.195 nan 4.420 nan 0.000 0.220 105 P C 0.765 178.064 177.300 -0.002 0.000 1.144 105 P CA 1.520 64.618 63.100 -0.003 0.000 0.800 105 P CB -0.124 31.577 31.700 0.001 0.000 0.772 106 D N -1.249 119.151 120.400 0.000 0.000 2.319 106 D HA -0.029 4.613 4.640 0.002 0.000 0.230 106 D C 0.539 176.845 176.300 0.009 0.000 1.094 106 D CA -0.148 53.858 54.000 0.008 0.000 0.856 106 D CB -0.223 40.587 40.800 0.016 0.000 0.915 106 D HN 0.131 nan 8.370 nan 0.000 0.517 107 Q N 1.435 121.229 119.800 -0.010 0.000 2.297 107 Q HA 0.099 4.441 4.340 0.002 0.000 0.267 107 Q C -0.486 175.487 176.000 -0.045 0.000 1.006 107 Q CA -0.183 55.606 55.803 -0.023 0.000 0.896 107 Q CB 1.154 29.865 28.738 -0.046 0.000 1.186 107 Q HN 0.031 nan 8.270 nan 0.000 0.392 108 S N 3.935 119.617 115.700 -0.029 0.000 2.430 108 S HA 0.102 4.573 4.470 0.002 0.000 0.282 108 S C 0.541 175.012 174.600 -0.215 0.000 1.186 108 S CA -0.207 57.944 58.200 -0.082 0.000 1.060 108 S CB 0.220 63.420 63.200 -0.000 0.000 0.966 108 S HN 0.732 nan 8.310 nan 0.000 0.501 109 K N 3.064 123.244 120.400 -0.366 0.000 2.155 109 K HA -0.029 4.293 4.320 0.002 0.000 0.203 109 K C 2.177 178.199 176.600 -0.964 0.000 1.052 109 K CA 1.195 57.035 56.287 -0.744 0.000 0.948 109 K CB -0.114 31.798 32.500 -0.981 0.000 0.728 109 K HN 0.531 nan 8.250 nan 0.000 0.448 110 S N 1.426 116.713 115.700 -0.688 0.000 2.383 110 S HA -0.205 4.266 4.470 0.002 0.000 0.227 110 S C 2.003 176.488 174.600 -0.191 0.000 1.026 110 S CA 1.142 59.126 58.200 -0.360 0.000 0.981 110 S CB -0.113 63.026 63.200 -0.101 0.000 0.818 110 S HN 0.349 nan 8.310 nan 0.000 0.472 111 Q N 0.703 120.414 119.800 -0.149 0.000 2.050 111 Q HA -0.080 4.262 4.340 0.002 0.000 0.202 111 Q C 2.091 178.047 176.000 -0.073 0.000 0.980 111 Q CA 1.381 57.162 55.803 -0.038 0.000 0.840 111 Q CB -0.175 28.588 28.738 0.042 0.000 0.898 111 Q HN 0.506 nan 8.270 nan 0.000 0.424 112 M N -0.319 119.181 119.600 -0.167 0.000 2.159 112 M HA -0.175 4.307 4.480 0.002 0.000 0.263 112 M C 2.362 178.569 176.300 -0.154 0.000 1.063 112 M CA 1.090 56.291 55.300 -0.164 0.000 1.110 112 M CB -0.262 32.200 32.600 -0.231 0.000 1.374 112 M HN 0.405 nan 8.290 nan 0.000 0.411 113 M N 0.935 120.396 119.600 -0.232 0.000 2.086 113 M HA -0.175 4.306 4.480 0.002 0.000 0.261 113 M C 1.936 178.266 176.300 0.050 0.000 1.067 113 M CA 2.014 57.231 55.300 -0.137 0.000 1.116 113 M CB -0.535 31.993 32.600 -0.119 0.000 1.348 113 M HN 0.250 nan 8.290 nan 0.000 0.407 114 I N 0.337 120.964 120.570 0.095 0.000 2.315 114 I HA -0.291 3.881 4.170 0.002 0.000 0.248 114 I C 1.829 178.034 176.117 0.147 0.000 1.117 114 I CA 1.038 62.463 61.300 0.208 0.000 1.404 114 I CB -0.705 37.398 38.000 0.173 0.000 1.071 114 I HN 0.233 nan 8.210 nan 0.000 0.419 115 D N 0.669 121.111 120.400 0.070 0.000 2.149 115 D HA -0.235 4.406 4.640 0.002 0.000 0.198 115 D C 2.028 178.373 176.300 0.074 0.000 0.990 115 D CA 1.349 55.377 54.000 0.048 0.000 0.839 115 D CB -0.118 40.690 40.800 0.013 0.000 0.948 115 D HN 0.326 nan 8.370 nan 0.000 0.460 116 E N -0.334 119.921 120.200 0.091 0.000 2.072 116 E HA -0.131 4.220 4.350 0.002 0.000 0.190 116 E C 1.865 178.631 176.600 0.277 0.000 0.982 116 E CA 0.764 57.244 56.400 0.133 0.000 0.803 116 E CB -0.347 29.393 29.700 0.067 0.000 0.755 116 E HN 0.263 nan 8.360 nan 0.000 0.453 117 W N 2.665 124.026 121.300 0.100 0.000 2.379 117 W HA -0.109 4.552 4.660 0.002 0.000 0.307 117 W C 1.875 178.471 176.519 0.128 0.000 1.200 117 W CA 2.396 59.856 57.345 0.192 0.000 1.297 117 W CB -0.571 29.003 29.460 0.190 0.000 1.140 117 W HN 0.195 nan 8.180 nan 0.000 0.507 118 K N -0.598 119.814 120.400 0.021 0.000 2.152 118 K HA -0.183 4.138 4.320 0.002 0.000 0.206 118 K C 1.473 178.020 176.600 -0.087 0.000 1.048 118 K CA 2.176 58.369 56.287 -0.156 0.000 0.933 118 K CB -1.124 31.322 32.500 -0.090 0.000 0.721 118 K HN 0.242 nan 8.250 nan 0.000 0.447 119 T N -1.267 113.291 114.554 0.007 0.000 3.086 119 T HA 0.065 4.416 4.350 0.002 0.000 0.250 119 T C 0.929 175.658 174.700 0.049 0.000 1.074 119 T CA -0.089 62.021 62.100 0.018 0.000 0.988 119 T CB -0.034 68.854 68.868 0.033 0.000 0.988 119 T HN 0.330 nan 8.240 nan 0.000 0.530 120 S N 0.590 116.349 115.700 0.099 0.000 2.600 120 S HA 0.589 5.060 4.470 0.002 0.000 0.265 120 S C 1.000 175.647 174.600 0.078 0.000 1.325 120 S CA 0.034 58.318 58.200 0.140 0.000 1.002 120 S CB 0.125 63.502 63.200 0.295 0.000 0.921 120 S HN 1.608 nan 8.310 nan 0.000 0.554 121 G N 1.315 110.158 108.800 0.072 0.000 2.698 121 G HA2 -0.130 3.831 3.960 0.002 0.000 0.225 121 G HA3 -0.130 3.831 3.960 0.002 0.000 0.225 121 G C -0.174 174.742 174.900 0.025 0.000 1.345 121 G CA 0.165 45.290 45.100 0.042 0.000 0.871 121 G HN 0.807 nan 8.290 nan 0.000 0.540 122 K N -1.229 119.180 120.400 0.015 0.000 2.847 122 K HA 0.517 4.838 4.320 0.002 0.000 0.251 122 K C 2.240 178.842 176.600 0.003 0.000 1.299 122 K CA 0.199 56.492 56.287 0.010 0.000 0.926 122 K CB -0.100 32.405 32.500 0.009 0.000 1.824 122 K HN 0.298 nan 8.250 nan 0.000 0.388 123 L N 1.135 122.359 121.223 0.002 0.000 2.157 123 L HA 0.075 4.416 4.340 0.002 0.000 0.201 123 L C 0.795 177.662 176.870 -0.004 0.000 1.221 123 L CA 0.430 55.270 54.840 -0.002 0.000 0.915 123 L CB -0.249 41.809 42.059 -0.001 0.000 1.013 123 L HN 0.207 nan 8.230 nan 0.000 0.522 124 N N 0.655 119.353 118.700 -0.002 0.000 2.802 124 N HA 0.002 4.743 4.740 0.002 0.000 0.288 124 N C 0.323 175.834 175.510 0.001 0.000 1.268 124 N CA 0.234 53.283 53.050 -0.003 0.000 1.035 124 N CB 0.907 39.394 38.487 0.000 0.000 1.353 124 N HN 0.317 nan 8.380 nan 0.000 0.522 125 E N 0.208 120.408 120.200 0.000 0.000 2.485 125 E HA 0.117 4.468 4.350 0.002 0.000 0.213 125 E C -0.009 176.589 176.600 -0.003 0.000 0.923 125 E CA -0.041 56.367 56.400 0.013 0.000 1.054 125 E CB 0.403 30.115 29.700 0.021 0.000 1.077 125 E HN 0.013 nan 8.360 nan 0.000 0.509 126 R N 3.014 123.492 120.500 -0.037 0.000 2.458 126 R HA 0.121 4.462 4.340 0.002 0.000 0.303 126 R C -2.166 174.037 176.300 -0.161 0.000 1.013 126 R CA -1.531 54.511 56.100 -0.097 0.000 1.026 126 R CB -0.362 29.887 30.300 -0.086 0.000 0.948 126 R HN 0.250 nan 8.270 nan 0.000 0.417 127 P HA -0.024 nan 4.420 nan 0.000 0.267 127 P C -0.152 176.945 177.300 -0.339 0.000 1.200 127 P CA 0.115 62.948 63.100 -0.445 0.000 0.772 127 P CB 0.633 31.563 31.700 -1.284 0.000 0.855 128 T N -2.008 112.425 114.554 -0.201 0.000 2.927 128 T HA 0.287 4.638 4.350 0.002 0.000 0.286 128 T C 1.305 175.966 174.700 -0.066 0.000 1.040 128 T CA -0.805 61.224 62.100 -0.118 0.000 1.010 128 T CB 0.549 69.389 68.868 -0.046 0.000 1.177 128 T HN 0.032 nan 8.240 nan 0.000 0.546 129 V N 1.197 121.100 119.914 -0.018 0.000 2.407 129 V HA -0.011 4.110 4.120 0.002 0.000 0.248 129 V C 2.794 178.939 176.094 0.086 0.000 1.055 129 V CA 2.473 64.812 62.300 0.065 0.000 1.049 129 V CB -1.390 30.500 31.823 0.112 0.000 0.662 129 V HN 1.106 nan 8.190 nan 0.000 0.455 130 G N -0.558 108.282 108.800 0.067 0.000 2.402 130 G HA2 -0.165 3.797 3.960 0.002 0.000 0.216 130 G HA3 -0.165 3.797 3.960 0.002 0.000 0.216 130 G C 1.657 176.610 174.900 0.088 0.000 1.162 130 G CA 1.067 46.211 45.100 0.074 0.000 0.777 130 G HN 0.379 nan 8.290 nan 0.000 0.539 131 V N 0.714 120.684 119.914 0.093 0.000 2.358 131 V HA -0.100 4.021 4.120 0.002 0.000 0.246 131 V C 2.661 178.884 176.094 0.215 0.000 1.047 131 V CA 1.589 63.977 62.300 0.148 0.000 1.035 131 V CB -0.261 31.655 31.823 0.154 0.000 0.658 131 V HN 0.381 nan 8.190 nan 0.000 0.452 132 L N -0.017 121.330 121.223 0.207 0.000 2.017 132 L HA -0.147 4.194 4.340 0.002 0.000 0.208 132 L C 2.231 179.201 176.870 0.167 0.000 1.073 132 L CA 2.060 57.068 54.840 0.280 0.000 0.745 132 L CB -0.733 41.460 42.059 0.224 0.000 0.894 132 L HN 0.289 nan 8.230 nan 0.000 0.432 133 L N -0.221 121.068 121.223 0.110 0.000 2.012 133 L HA -0.272 4.069 4.340 0.002 0.000 0.210 133 L C 2.506 179.402 176.870 0.044 0.000 1.073 133 L CA 2.044 56.921 54.840 0.062 0.000 0.748 133 L CB -0.848 41.246 42.059 0.059 0.000 0.891 133 L HN 0.487 nan 8.230 nan 0.000 0.431 134 Q N -0.908 118.931 119.800 0.066 0.000 2.119 134 Q HA -0.156 4.185 4.340 0.002 0.000 0.201 134 Q C 2.293 178.302 176.000 0.015 0.000 0.972 134 Q CA 1.685 57.518 55.803 0.049 0.000 0.847 134 Q CB -0.209 28.577 28.738 0.081 0.000 0.903 134 Q HN 0.551 nan 8.270 nan 0.000 0.433 135 L N 0.130 121.389 121.223 0.059 0.000 2.109 135 L HA -0.159 4.182 4.340 0.002 0.000 0.207 135 L C 2.194 179.014 176.870 -0.084 0.000 1.086 135 L CA 0.714 55.562 54.840 0.013 0.000 0.760 135 L CB -0.310 41.819 42.059 0.117 0.000 0.910 135 L HN 0.268 nan 8.230 nan 0.000 0.437 136 L N -0.973 120.217 121.223 -0.056 0.000 2.046 136 L HA -0.194 4.147 4.340 0.002 0.000 0.208 136 L C 2.513 179.213 176.870 -0.283 0.000 1.077 136 L CA 0.855 55.617 54.840 -0.132 0.000 0.747 136 L CB -0.526 41.486 42.059 -0.078 0.000 0.896 136 L HN 0.064 nan 8.230 nan 0.000 0.432 137 V N -0.427 119.337 119.914 -0.250 0.000 2.358 137 V HA -0.297 3.825 4.120 0.002 0.000 0.246 137 V C 2.449 178.344 176.094 -0.332 0.000 1.047 137 V CA 1.863 63.956 62.300 -0.344 0.000 1.035 137 V CB -0.496 31.264 31.823 -0.106 0.000 0.658 137 V HN 0.457 nan 8.190 nan 0.000 0.452 138 Q N 1.145 120.781 119.800 -0.273 0.000 2.135 138 Q HA -0.128 4.214 4.340 0.002 0.000 0.204 138 Q C 1.823 177.609 176.000 -0.357 0.000 0.981 138 Q CA 2.210 57.798 55.803 -0.358 0.000 0.856 138 Q CB -0.488 27.888 28.738 -0.603 0.000 0.902 138 Q HN 0.604 nan 8.270 nan 0.000 0.425 139 A N -0.311 122.312 122.820 -0.328 0.000 2.307 139 A HA 0.125 4.446 4.320 0.002 0.000 0.218 139 A C -0.118 177.301 177.584 -0.275 0.000 1.228 139 A CA 0.475 52.351 52.037 -0.268 0.000 0.857 139 A CB -0.230 18.636 19.000 -0.223 0.000 0.897 139 A HN 0.511 nan 8.150 nan 0.000 0.495 140 E N -1.136 118.816 120.200 -0.414 0.000 2.586 140 E HA -0.191 4.160 4.350 0.002 0.000 0.259 140 E C -0.675 175.610 176.600 -0.524 0.000 1.107 140 E CA 0.460 56.516 56.400 -0.573 0.000 0.754 140 E CB -1.987 27.651 29.700 -0.103 0.000 1.335 140 E HN 0.652 nan 8.360 nan 0.000 0.411 141 L N 0.976 121.903 121.223 -0.493 0.000 2.480 141 L HA 0.190 4.531 4.340 0.002 0.000 0.243 141 L C 1.111 177.820 176.870 -0.270 0.000 1.315 141 L CA -0.359 54.323 54.840 -0.263 0.000 1.231 141 L CB -0.415 41.538 42.059 -0.176 0.000 1.444 141 L HN 0.057 nan 8.230 nan 0.000 0.409 142 F N -0.233 119.708 119.950 -0.017 0.000 2.216 142 F HA -0.182 4.347 4.527 0.002 0.000 0.300 142 F C 2.564 178.365 175.800 0.003 0.000 1.085 142 F CA 1.030 59.025 58.000 -0.007 0.000 1.326 142 F CB -0.281 38.714 39.000 -0.009 0.000 1.027 142 F HN 0.332 nan 8.300 nan 0.000 0.497 143 S N -0.372 115.411 115.700 0.139 0.000 2.368 143 S HA -0.135 4.336 4.470 0.002 0.000 0.224 143 S C 2.353 176.995 174.600 0.070 0.000 1.029 143 S CA 1.068 59.320 58.200 0.086 0.000 0.988 143 S CB -0.489 62.732 63.200 0.034 0.000 0.838 143 S HN 0.348 nan 8.310 nan 0.000 0.462 144 A N 1.173 124.010 122.820 0.029 0.000 1.897 144 A HA 0.234 4.555 4.320 0.002 0.000 0.215 144 A C 2.325 179.945 177.584 0.059 0.000 1.181 144 A CA 1.573 53.628 52.037 0.029 0.000 0.620 144 A CB -1.083 17.912 19.000 -0.010 0.000 0.821 144 A HN 0.522 nan 8.150 nan 0.000 0.443 145 A N 0.293 123.127 122.820 0.023 0.000 1.902 145 A HA -0.198 4.123 4.320 0.002 0.000 0.217 145 A C 1.740 179.363 177.584 0.065 0.000 1.181 145 A CA 1.976 54.027 52.037 0.023 0.000 0.623 145 A CB -0.633 18.357 19.000 -0.016 0.000 0.818 145 A HN 0.448 nan 8.150 nan 0.000 0.443 146 D N -1.174 119.298 120.400 0.120 0.000 2.144 146 D HA -0.123 4.519 4.640 0.002 0.000 0.199 146 D C 1.579 177.921 176.300 0.070 0.000 0.984 146 D CA 1.199 55.262 54.000 0.105 0.000 0.834 146 D CB -0.443 40.431 40.800 0.122 0.000 0.955 146 D HN 0.487 nan 8.370 nan 0.000 0.465 147 F N 1.333 121.243 119.950 -0.067 0.000 2.102 147 F HA -0.184 4.345 4.527 0.002 0.000 0.298 147 F C 2.139 177.789 175.800 -0.249 0.000 1.105 147 F CA 0.996 58.920 58.000 -0.127 0.000 1.239 147 F CB -0.319 38.589 39.000 -0.153 0.000 0.991 147 F HN -0.214 nan 8.300 nan 0.000 0.474 148 V N 0.575 120.275 119.914 -0.356 0.000 2.407 148 V HA -0.275 3.846 4.120 0.002 0.000 0.248 148 V C 2.727 178.671 176.094 -0.250 0.000 1.055 148 V CA 1.700 63.655 62.300 -0.574 0.000 1.049 148 V CB -1.514 30.134 31.823 -0.291 0.000 0.662 148 V HN 0.499 nan 8.190 nan 0.000 0.455 149 A N -0.243 122.509 122.820 -0.112 0.000 1.855 149 A HA -0.117 4.204 4.320 0.002 0.000 0.215 149 A C 2.197 179.761 177.584 -0.034 0.000 1.191 149 A CA 1.764 53.785 52.037 -0.028 0.000 0.613 149 A CB -0.457 18.550 19.000 0.012 0.000 0.829 149 A HN 0.470 nan 8.150 nan 0.000 0.442 150 L N -0.941 120.240 121.223 -0.071 0.000 1.993 150 L HA -0.132 4.209 4.340 0.002 0.000 0.206 150 L C 2.555 179.379 176.870 -0.077 0.000 1.074 150 L CA 1.754 56.560 54.840 -0.055 0.000 0.746 150 L CB -0.665 41.373 42.059 -0.035 0.000 0.896 150 L HN 0.466 nan 8.230 nan 0.000 0.435 151 D N -0.316 119.956 120.400 -0.213 0.000 2.097 151 D HA -0.191 4.450 4.640 0.002 0.000 0.195 151 D C 2.137 178.516 176.300 0.131 0.000 0.989 151 D CA 1.520 55.420 54.000 -0.167 0.000 0.827 151 D CB 0.226 40.676 40.800 -0.583 0.000 0.966 151 D HN 0.113 nan 8.370 nan 0.000 0.456 152 F N 0.375 120.210 119.950 -0.192 0.000 2.179 152 F HA 0.126 4.654 4.527 0.002 0.000 0.292 152 F C 2.385 178.226 175.800 0.068 0.000 1.089 152 F CA 0.461 58.496 58.000 0.059 0.000 1.295 152 F CB -0.665 38.377 39.000 0.068 0.000 1.041 152 F HN -0.055 nan 8.300 nan 0.000 0.487 153 L N -1.070 120.279 121.223 0.210 0.000 2.616 153 L HA 0.151 4.493 4.340 0.002 0.000 0.229 153 L C 0.917 177.821 176.870 0.056 0.000 1.110 153 L CA 0.251 55.164 54.840 0.121 0.000 0.884 153 L CB -0.407 41.715 42.059 0.104 0.000 1.115 153 L HN 0.270 nan 8.230 nan 0.000 0.481 154 N N 0.786 119.508 118.700 0.037 0.000 2.753 154 N HA -0.201 4.540 4.740 0.002 0.000 0.251 154 N C 0.044 175.563 175.510 0.015 0.000 1.097 154 N CA 0.303 53.361 53.050 0.014 0.000 0.786 154 N CB -0.198 38.291 38.487 0.005 0.000 1.137 154 N HN 0.513 nan 8.380 nan 0.000 0.566 155 E N 0.174 120.387 120.200 0.021 0.000 2.280 155 E HA 0.307 4.658 4.350 0.002 0.000 0.261 155 E C 0.255 176.865 176.600 0.018 0.000 1.088 155 E CA -0.375 56.038 56.400 0.022 0.000 0.915 155 E CB 0.900 30.618 29.700 0.031 0.000 1.141 155 E HN 0.357 nan 8.360 nan 0.000 0.433 156 S N -0.188 115.524 115.700 0.020 0.000 2.592 156 S HA 0.129 4.600 4.470 0.002 0.000 0.271 156 S C 0.250 174.866 174.600 0.027 0.000 1.326 156 S CA -0.982 57.230 58.200 0.019 0.000 1.024 156 S CB 0.724 63.933 63.200 0.016 0.000 0.921 156 S HN 0.561 nan 8.310 nan 0.000 0.527 157 T N 0.437 115.008 114.554 0.028 0.000 2.934 157 T HA 0.267 4.618 4.350 0.002 0.000 0.306 157 T C -2.004 172.728 174.700 0.054 0.000 1.042 157 T CA -1.142 60.985 62.100 0.045 0.000 1.145 157 T CB -0.681 68.211 68.868 0.040 0.000 0.982 157 T HN 0.650 nan 8.240 nan 0.000 0.544 158 P HA 0.281 nan 4.420 nan 0.000 0.268 158 P C -0.120 177.227 177.300 0.079 0.000 1.208 158 P CA -0.506 62.664 63.100 0.117 0.000 0.777 158 P CB 0.278 32.097 31.700 0.198 0.000 0.875 159 A N 3.373 126.228 122.820 0.058 0.000 2.445 159 A HA 0.260 4.582 4.320 0.002 0.000 0.242 159 A C 0.630 178.182 177.584 -0.054 0.000 1.075 159 A CA -0.211 51.823 52.037 -0.004 0.000 0.777 159 A CB 0.001 19.008 19.000 0.012 0.000 1.013 159 A HN 0.413 nan 8.150 nan 0.000 0.493 160 R N 0.972 121.363 120.500 -0.181 0.000 2.573 160 R HA 0.525 4.867 4.340 0.002 0.000 0.272 160 R C -2.522 173.706 176.300 -0.120 0.000 1.009 160 R CA -1.928 53.976 56.100 -0.326 0.000 1.059 160 R CB -0.487 29.563 30.300 -0.416 0.000 1.112 160 R HN 0.524 nan 8.270 nan 0.000 0.517 161 P HA 0.049 nan 4.420 nan 0.000 0.274 161 P C 0.930 178.212 177.300 -0.029 0.000 1.256 161 P CA -0.453 62.648 63.100 0.001 0.000 0.795 161 P CB 0.544 32.274 31.700 0.050 0.000 1.038 162 V N -3.437 116.470 119.914 -0.011 0.000 2.649 162 V HA 0.095 4.216 4.120 0.002 0.000 0.248 162 V C 0.314 176.400 176.094 -0.014 0.000 1.054 162 V CA 1.342 63.633 62.300 -0.016 0.000 1.073 162 V CB -0.595 31.223 31.823 -0.008 0.000 0.699 162 V HN 0.282 nan 8.190 nan 0.000 0.463 163 D N -0.404 119.994 120.400 -0.003 0.000 2.423 163 D HA 0.644 5.285 4.640 0.002 0.000 0.235 163 D C 0.285 176.589 176.300 0.007 0.000 1.011 163 D CA 0.972 54.972 54.000 -0.000 0.000 0.963 163 D CB 1.829 42.632 40.800 0.004 0.000 1.349 163 D HN 0.597 nan 8.370 nan 0.000 0.508 164 G N 1.002 109.806 108.800 0.006 0.000 2.710 164 G HA2 -0.145 3.817 3.960 0.002 0.000 0.668 164 G HA3 -0.145 3.817 3.960 0.002 0.000 0.668 164 G C -1.890 173.018 174.900 0.013 0.000 1.320 164 G CA -0.393 44.715 45.100 0.014 0.000 0.860 164 G HN 0.384 nan 8.290 nan 0.000 0.538 165 P HA 0.002 nan 4.420 nan 0.000 0.222 165 P C 1.581 178.901 177.300 0.034 0.000 1.147 165 P CA 2.024 65.138 63.100 0.024 0.000 0.790 165 P CB -0.199 31.518 31.700 0.027 0.000 0.780 166 G N -0.540 108.295 108.800 0.059 0.000 2.939 166 G HA2 0.307 4.268 3.960 0.002 0.000 0.210 166 G HA3 0.307 4.268 3.960 0.002 0.000 0.210 166 G C 0.700 175.514 174.900 -0.143 0.000 1.160 166 G CA 0.301 45.416 45.100 0.025 0.000 0.770 166 G HN 0.500 nan 8.290 nan 0.000 0.543 167 A N 0.170 122.942 122.820 -0.080 0.000 2.351 167 A HA 0.674 4.995 4.320 0.002 0.000 0.257 167 A C 0.278 177.809 177.584 -0.089 0.000 1.087 167 A CA -0.434 51.545 52.037 -0.096 0.000 0.798 167 A CB 0.491 19.461 19.000 -0.051 0.000 1.033 167 A HN 0.232 nan 8.150 nan 0.000 0.488 168 L N 0.886 122.053 121.223 -0.093 0.000 2.456 168 L HA 0.434 4.775 4.340 0.002 0.000 0.257 168 L C -0.273 176.569 176.870 -0.047 0.000 1.162 168 L CA -0.137 54.660 54.840 -0.072 0.000 0.808 168 L CB 0.481 42.496 42.059 -0.074 0.000 1.136 168 L HN 0.528 nan 8.230 nan 0.000 0.466 169 I N 0.472 121.020 120.570 -0.037 0.000 2.436 169 I HA 0.218 4.390 4.170 0.002 0.000 0.289 169 I C 0.034 176.137 176.117 -0.023 0.000 1.010 169 I CA -0.377 60.907 61.300 -0.027 0.000 1.098 169 I CB 2.039 40.026 38.000 -0.022 0.000 1.266 169 I HN 0.648 nan 8.210 nan 0.000 0.434 170 S N 6.434 122.122 115.700 -0.020 0.000 2.610 170 S HA 0.676 5.147 4.470 0.002 0.000 0.273 170 S C -0.614 173.978 174.600 -0.013 0.000 1.274 170 S CA -0.762 57.428 58.200 -0.017 0.000 1.023 170 S CB 1.252 64.443 63.200 -0.015 0.000 0.962 170 S HN 0.375 nan 8.310 nan 0.000 0.523 171 L N 2.377 123.593 121.223 -0.012 0.000 2.265 171 L HA 0.545 4.886 4.340 0.002 0.000 0.289 171 L C 0.388 177.253 176.870 -0.008 0.000 1.033 171 L CA -0.332 54.502 54.840 -0.009 0.000 0.814 171 L CB 0.638 42.691 42.059 -0.009 0.000 1.203 171 L HN 0.647 nan 8.230 nan 0.000 0.423 172 E N 0.000 120.196 120.200 -0.007 0.000 2.725 172 E HA 0.000 4.351 4.350 0.002 0.000 0.291 172 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 172 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440