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 3evx_1_C DATA FIRST_RESID 5 DATA SEQUENCE ATRRVVSEIP VLKTNAGPRD RELWVQRLKE EYQSLIRYVE NNKNADNDWF DATA SEQUENCE RLESNKEGTR WFGKCWYIHD LLKYEFDIEF DIPITYPTTA PEIAVPELDG DATA SEQUENCE KTAKXYRGGK ICLTDHFKPL WARNVPKFGL AHLXALGLGP WLAVEIPDLI DATA SEQUENCE QKGVIQHK 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.592 177.584 0.013 0.000 1.274 5 A CA 0.000 52.042 52.037 0.008 0.000 0.836 5 A CB 0.000 19.003 19.000 0.004 0.000 0.831 6 T N 0.210 114.770 114.554 0.010 0.000 3.009 6 T HA 0.051 4.399 4.350 -0.005 0.000 0.258 6 T C 1.857 176.565 174.700 0.014 0.000 1.063 6 T CA 1.209 63.316 62.100 0.011 0.000 1.139 6 T CB -0.169 68.704 68.868 0.008 0.000 0.890 6 T HN 0.510 nan 8.240 nan 0.000 0.471 7 R N 0.903 121.416 120.500 0.021 0.000 2.127 7 R HA -0.080 4.258 4.340 -0.005 0.000 0.238 7 R C 2.337 178.652 176.300 0.025 0.000 1.134 7 R CA 1.167 57.284 56.100 0.029 0.000 0.975 7 R CB -0.002 30.318 30.300 0.033 0.000 0.865 7 R HN 0.060 nan 8.270 nan 0.000 0.447 8 R N -0.106 120.408 120.500 0.024 0.000 2.081 8 R HA -0.072 4.265 4.340 -0.005 0.000 0.235 8 R C 2.173 178.490 176.300 0.028 0.000 1.131 8 R CA 1.229 57.346 56.100 0.027 0.000 0.960 8 R CB -0.845 29.473 30.300 0.029 0.000 0.856 8 R HN 0.077 nan 8.270 nan 0.000 0.436 9 V N -0.012 119.919 119.914 0.029 0.000 2.287 9 V HA -0.243 3.874 4.120 -0.005 0.000 0.248 9 V C 2.237 178.309 176.094 -0.036 0.000 1.053 9 V CA 1.909 64.230 62.300 0.035 0.000 1.027 9 V CB -0.488 31.374 31.823 0.065 0.000 0.646 9 V HN 0.104 nan 8.190 nan 0.000 0.447 10 V N 0.046 119.921 119.914 -0.065 0.000 2.469 10 V HA -0.263 3.854 4.120 -0.005 0.000 0.251 10 V C 2.494 178.576 176.094 -0.020 0.000 1.064 10 V CA 2.203 64.443 62.300 -0.100 0.000 1.066 10 V CB -0.923 30.873 31.823 -0.045 0.000 0.667 10 V HN 0.576 nan 8.190 nan 0.000 0.461 11 S N 0.113 115.822 115.700 0.016 0.000 2.368 11 S HA -0.232 4.235 4.470 -0.005 0.000 0.225 11 S C 1.809 176.427 174.600 0.031 0.000 1.030 11 S CA 1.662 59.883 58.200 0.036 0.000 0.999 11 S CB -0.328 62.892 63.200 0.034 0.000 0.844 11 S HN 0.752 nan 8.310 nan 0.000 0.459 12 E N 0.437 120.651 120.200 0.024 0.000 2.482 12 E HA 0.098 4.445 4.350 -0.005 0.000 0.196 12 E C -0.116 176.497 176.600 0.022 0.000 1.047 12 E CA 0.225 56.647 56.400 0.036 0.000 0.869 12 E CB -0.069 29.667 29.700 0.060 0.000 0.836 12 E HN 0.498 nan 8.360 nan 0.000 0.520 13 I N 3.816 124.364 120.570 -0.037 0.000 2.352 13 I HA 0.131 4.298 4.170 -0.005 0.000 0.290 13 I C -2.028 174.084 176.117 -0.009 0.000 1.036 13 I CA -2.399 58.835 61.300 -0.110 0.000 1.336 13 I CB 0.653 38.397 38.000 -0.427 0.000 1.407 13 I HN -0.204 nan 8.210 nan 0.000 0.497 14 P HA 0.029 nan 4.420 nan 0.000 0.267 14 P C -0.251 177.137 177.300 0.147 0.000 1.209 14 P CA -0.078 63.068 63.100 0.076 0.000 0.763 14 P CB 0.865 32.604 31.700 0.064 0.000 0.816 15 V N 2.915 122.918 119.914 0.147 0.000 2.881 15 V HA 0.267 4.384 4.120 -0.005 0.000 0.303 15 V C 0.260 176.404 176.094 0.082 0.000 1.070 15 V CA -0.703 61.684 62.300 0.145 0.000 1.074 15 V CB 0.302 32.159 31.823 0.056 0.000 1.012 15 V HN 0.232 nan 8.190 nan 0.000 0.482 16 L N 3.127 124.377 121.223 0.046 0.000 2.379 16 L HA 0.564 4.902 4.340 -0.005 0.000 0.269 16 L C 0.746 177.605 176.870 -0.018 0.000 1.084 16 L CA 0.010 54.862 54.840 0.021 0.000 0.802 16 L CB 1.032 43.102 42.059 0.018 0.000 1.175 16 L HN 0.821 nan 8.230 nan 0.000 0.448 17 K N 1.076 121.471 120.400 -0.008 0.000 2.826 17 K HA 0.251 4.568 4.320 -0.005 0.000 0.206 17 K C -0.826 175.768 176.600 -0.009 0.000 1.116 17 K CA 0.029 56.306 56.287 -0.017 0.000 1.045 17 K CB 0.868 33.363 32.500 -0.008 0.000 0.758 17 K HN 0.617 nan 8.250 nan 0.000 0.465 18 T N 0.573 115.125 114.554 -0.004 0.000 3.050 18 T HA 0.175 4.522 4.350 -0.005 0.000 0.310 18 T C -0.714 174.001 174.700 0.026 0.000 0.978 18 T CA -0.550 61.561 62.100 0.018 0.000 1.013 18 T CB 1.089 69.979 68.868 0.037 0.000 1.000 18 T HN 0.128 nan 8.240 nan 0.000 0.447 19 N N 2.407 121.118 118.700 0.019 0.000 2.555 19 N HA 0.547 5.284 4.740 -0.005 0.000 0.244 19 N C -0.532 175.022 175.510 0.074 0.000 1.114 19 N CA -0.227 52.834 53.050 0.018 0.000 0.963 19 N CB 0.172 38.652 38.487 -0.011 0.000 1.276 19 N HN 0.797 nan 8.380 nan 0.000 0.510 20 A N 1.855 124.762 122.820 0.146 0.000 2.594 20 A HA 0.753 5.070 4.320 -0.005 0.000 0.295 20 A C -0.237 177.565 177.584 0.362 0.000 1.071 20 A CA -0.710 51.465 52.037 0.230 0.000 0.685 20 A CB 1.285 20.451 19.000 0.277 0.000 1.285 20 A HN 0.559 nan 8.150 nan 0.000 0.405 21 G N -0.232 108.720 108.800 0.253 0.000 2.552 21 G HA2 0.667 4.624 3.960 -0.005 0.000 0.324 21 G HA3 0.667 4.624 3.960 -0.005 0.000 0.324 21 G C -2.046 172.671 174.900 -0.306 0.000 1.217 21 G CA -1.587 43.579 45.100 0.110 0.000 0.989 21 G HN 0.455 nan 8.290 nan 0.000 0.490 22 P HA -0.010 nan 4.420 nan 0.000 0.274 22 P C 0.508 177.351 177.300 -0.762 0.000 1.370 22 P CA 0.608 62.641 63.100 -1.777 0.000 0.760 22 P CB 0.238 31.222 31.700 -1.193 0.000 1.308 23 R N -0.583 119.707 120.500 -0.351 0.000 2.539 23 R HA 0.104 4.441 4.340 -0.005 0.000 0.342 23 R C 0.101 176.392 176.300 -0.015 0.000 0.941 23 R CA -0.041 55.973 56.100 -0.142 0.000 1.146 23 R CB 0.444 30.682 30.300 -0.103 0.000 1.541 23 R HN -0.158 nan 8.270 nan 0.000 0.525 24 D N 1.525 121.958 120.400 0.056 0.000 2.519 24 D HA 0.085 4.722 4.640 -0.005 0.000 0.238 24 D C 0.507 176.910 176.300 0.171 0.000 1.192 24 D CA 0.013 54.088 54.000 0.125 0.000 0.835 24 D CB 0.149 41.049 40.800 0.167 0.000 0.975 24 D HN 0.169 nan 8.370 nan 0.000 0.490 25 R N 0.189 120.784 120.500 0.159 0.000 3.691 25 R HA -0.382 3.955 4.340 -0.005 0.000 0.495 25 R C 1.668 178.089 176.300 0.201 0.000 0.244 25 R CA 2.121 58.320 56.100 0.166 0.000 1.515 25 R CB -1.105 29.257 30.300 0.104 0.000 0.879 25 R HN 0.160 nan 8.270 nan 0.000 0.595 26 E N 0.350 120.633 120.200 0.140 0.000 2.097 26 E HA -0.143 4.205 4.350 -0.005 0.000 0.196 26 E C 1.886 178.566 176.600 0.133 0.000 1.000 26 E CA 1.765 58.236 56.400 0.118 0.000 0.804 26 E CB -0.099 29.651 29.700 0.084 0.000 0.740 26 E HN 0.344 nan 8.360 nan 0.000 0.454 27 L N -0.105 121.210 121.223 0.154 0.000 2.156 27 L HA -0.123 4.214 4.340 -0.005 0.000 0.208 27 L C 2.221 179.231 176.870 0.232 0.000 1.095 27 L CA 1.346 56.281 54.840 0.159 0.000 0.770 27 L CB -1.339 40.807 42.059 0.145 0.000 0.914 27 L HN 0.525 nan 8.230 nan 0.000 0.439 28 W N 0.484 121.838 121.300 0.089 0.000 2.338 28 W HA -0.211 4.450 4.660 0.002 0.000 0.304 28 W C 2.117 178.710 176.519 0.125 0.000 1.212 28 W CA 1.385 58.800 57.345 0.117 0.000 1.264 28 W CB 0.011 29.541 29.460 0.117 0.000 1.142 28 W HN -0.087 nan 8.180 nan 0.000 0.512 29 V N 1.328 121.284 119.914 0.069 0.000 2.252 29 V HA -0.403 3.714 4.120 -0.005 0.000 0.249 29 V C 2.571 178.621 176.094 -0.074 0.000 1.056 29 V CA 2.570 64.840 62.300 -0.050 0.000 1.022 29 V CB -1.328 30.530 31.823 0.058 0.000 0.641 29 V HN 0.304 nan 8.190 nan 0.000 0.445 30 Q N -0.169 119.630 119.800 -0.003 0.000 2.077 30 Q HA -0.332 4.006 4.340 -0.005 0.000 0.206 30 Q C 2.422 178.400 176.000 -0.038 0.000 0.989 30 Q CA 2.495 58.299 55.803 0.003 0.000 0.853 30 Q CB -0.134 28.623 28.738 0.033 0.000 0.907 30 Q HN 0.515 nan 8.270 nan 0.000 0.418 31 R N 0.197 120.656 120.500 -0.068 0.000 2.081 31 R HA -0.152 4.185 4.340 -0.005 0.000 0.235 31 R C 2.151 178.297 176.300 -0.258 0.000 1.131 31 R CA 1.267 57.304 56.100 -0.105 0.000 0.960 31 R CB -0.868 29.421 30.300 -0.019 0.000 0.856 31 R HN 0.346 nan 8.270 nan 0.000 0.436 32 L N 1.057 121.975 121.223 -0.508 0.000 2.012 32 L HA -0.165 4.172 4.340 -0.005 0.000 0.210 32 L C 1.779 178.543 176.870 -0.177 0.000 1.073 32 L CA 2.019 56.537 54.840 -0.537 0.000 0.748 32 L CB -0.513 41.206 42.059 -0.568 0.000 0.891 32 L HN 0.201 nan 8.230 nan 0.000 0.431 33 K N -0.723 119.692 120.400 0.024 0.000 2.063 33 K HA -0.201 4.116 4.320 -0.005 0.000 0.208 33 K C 1.974 178.645 176.600 0.119 0.000 1.048 33 K CA 1.768 58.166 56.287 0.184 0.000 0.928 33 K CB -0.244 32.316 32.500 0.101 0.000 0.713 33 K HN 0.411 nan 8.250 nan 0.000 0.442 34 E N 0.719 120.939 120.200 0.032 0.000 2.058 34 E HA -0.244 4.104 4.350 -0.005 0.000 0.194 34 E C 2.043 178.666 176.600 0.039 0.000 0.997 34 E CA 1.313 57.736 56.400 0.037 0.000 0.801 34 E CB 0.028 29.740 29.700 0.019 0.000 0.746 34 E HN 0.213 nan 8.360 nan 0.000 0.450 35 E N 0.018 120.196 120.200 -0.036 0.000 2.023 35 E HA -0.208 4.139 4.350 -0.005 0.000 0.196 35 E C 1.747 178.339 176.600 -0.014 0.000 1.003 35 E CA 1.414 57.769 56.400 -0.074 0.000 0.809 35 E CB -0.258 29.310 29.700 -0.221 0.000 0.755 35 E HN 0.308 nan 8.360 nan 0.000 0.449 36 Y N 0.721 121.096 120.300 0.125 0.000 2.165 36 Y HA -0.230 4.318 4.550 -0.004 0.000 0.286 36 Y C 2.493 178.446 175.900 0.088 0.000 1.155 36 Y CA 1.672 59.849 58.100 0.128 0.000 1.164 36 Y CB -0.613 37.902 38.460 0.091 0.000 0.978 36 Y HN 0.169 nan 8.280 nan 0.000 0.513 37 Q N -1.011 118.924 119.800 0.226 0.000 2.084 37 Q HA -0.196 4.141 4.340 -0.005 0.000 0.202 37 Q C 2.625 178.698 176.000 0.122 0.000 0.978 37 Q CA 1.778 57.667 55.803 0.143 0.000 0.844 37 Q CB -0.348 28.454 28.738 0.108 0.000 0.898 37 Q HN 0.338 nan 8.270 nan 0.000 0.426 38 S N 0.119 115.886 115.700 0.113 0.000 2.368 38 S HA -0.068 4.400 4.470 -0.005 0.000 0.224 38 S C 1.839 176.520 174.600 0.136 0.000 1.029 38 S CA 0.711 58.969 58.200 0.096 0.000 0.988 38 S CB -0.122 63.126 63.200 0.080 0.000 0.838 38 S HN 0.257 nan 8.310 nan 0.000 0.462 39 L N 1.275 122.598 121.223 0.166 0.000 2.017 39 L HA -0.144 4.193 4.340 -0.005 0.000 0.208 39 L C 2.374 179.352 176.870 0.180 0.000 1.073 39 L CA 1.628 56.611 54.840 0.238 0.000 0.745 39 L CB -0.783 41.424 42.059 0.247 0.000 0.894 39 L HN 0.475 nan 8.230 nan 0.000 0.432 40 I N -2.269 118.381 120.570 0.132 0.000 2.208 40 I HA -0.264 3.903 4.170 -0.005 0.000 0.245 40 I C 2.642 178.796 176.117 0.061 0.000 1.097 40 I CA 1.567 62.905 61.300 0.063 0.000 1.363 40 I CB -0.633 37.404 38.000 0.062 0.000 1.051 40 I HN 0.063 nan 8.210 nan 0.000 0.413 41 R N -0.056 120.503 120.500 0.098 0.000 2.081 41 R HA -0.209 4.128 4.340 -0.005 0.000 0.235 41 R C 2.457 178.850 176.300 0.155 0.000 1.131 41 R CA 2.252 58.413 56.100 0.101 0.000 0.960 41 R CB -1.015 29.343 30.300 0.096 0.000 0.856 41 R HN 0.620 nan 8.270 nan 0.000 0.436 42 Y N 1.234 121.558 120.300 0.038 0.000 2.165 42 Y HA -0.269 4.278 4.550 -0.005 0.000 0.286 42 Y C 2.252 178.197 175.900 0.075 0.000 1.155 42 Y CA 1.137 59.278 58.100 0.068 0.000 1.164 42 Y CB 0.013 38.531 38.460 0.097 0.000 0.978 42 Y HN -0.212 nan 8.280 nan 0.000 0.513 43 V N 0.818 120.673 119.914 -0.098 0.000 2.332 43 V HA -0.290 3.828 4.120 -0.005 0.000 0.248 43 V C 2.239 178.256 176.094 -0.129 0.000 1.055 43 V CA 2.107 64.225 62.300 -0.302 0.000 1.038 43 V CB -0.608 31.006 31.823 -0.348 0.000 0.651 43 V HN 0.435 nan 8.190 nan 0.000 0.450 44 E N 0.440 120.621 120.200 -0.032 0.000 2.077 44 E HA -0.164 4.184 4.350 -0.005 0.000 0.193 44 E C 2.139 178.761 176.600 0.036 0.000 0.989 44 E CA 1.114 57.517 56.400 0.005 0.000 0.800 44 E CB -0.517 29.198 29.700 0.023 0.000 0.746 44 E HN 0.614 nan 8.360 nan 0.000 0.452 45 N N 1.429 120.176 118.700 0.078 0.000 2.120 45 N HA -0.121 4.616 4.740 -0.005 0.000 0.188 45 N C 1.492 177.065 175.510 0.105 0.000 1.024 45 N CA 0.769 53.884 53.050 0.109 0.000 0.852 45 N CB -0.475 38.115 38.487 0.171 0.000 1.003 45 N HN 0.166 nan 8.380 nan 0.000 0.424 46 N N 1.353 120.102 118.700 0.082 0.000 2.120 46 N HA -0.084 4.653 4.740 -0.005 0.000 0.188 46 N C 1.563 177.120 175.510 0.079 0.000 1.024 46 N CA 0.892 53.997 53.050 0.091 0.000 0.852 46 N CB -0.151 38.350 38.487 0.023 0.000 1.003 46 N HN 0.390 nan 8.380 nan 0.000 0.424 47 K N 0.646 121.070 120.400 0.039 0.000 2.057 47 K HA 0.013 4.330 4.320 -0.005 0.000 0.207 47 K C 1.455 178.088 176.600 0.055 0.000 1.049 47 K CA 0.840 57.157 56.287 0.050 0.000 0.931 47 K CB -0.099 32.416 32.500 0.026 0.000 0.714 47 K HN 0.192 nan 8.250 nan 0.000 0.440 48 N N 0.928 119.659 118.700 0.051 0.000 2.205 48 N HA -0.141 4.596 4.740 -0.005 0.000 0.186 48 N C 1.296 176.840 175.510 0.056 0.000 1.015 48 N CA 1.216 54.296 53.050 0.049 0.000 0.862 48 N CB -0.072 38.444 38.487 0.049 0.000 0.986 48 N HN 0.173 nan 8.380 nan 0.000 0.429 49 A N 0.321 123.184 122.820 0.071 0.000 2.379 49 A HA 0.088 4.405 4.320 -0.005 0.000 0.236 49 A C 0.135 177.764 177.584 0.075 0.000 1.272 49 A CA -0.093 51.987 52.037 0.072 0.000 0.886 49 A CB -0.057 18.996 19.000 0.088 0.000 0.962 49 A HN 0.158 nan 8.150 nan 0.000 0.504 50 D N -0.838 119.608 120.400 0.078 0.000 2.697 50 D HA -0.206 4.431 4.640 -0.005 0.000 0.238 50 D C -0.079 176.287 176.300 0.110 0.000 1.152 50 D CA 1.384 55.435 54.000 0.086 0.000 0.666 50 D CB -1.475 39.362 40.800 0.063 0.000 1.037 50 D HN 0.541 nan 8.370 nan 0.000 0.423 51 N N 0.468 119.253 118.700 0.143 0.000 2.475 51 N HA 0.085 4.822 4.740 -0.005 0.000 0.272 51 N C -1.283 174.400 175.510 0.288 0.000 1.482 51 N CA -0.482 52.681 53.050 0.189 0.000 0.863 51 N CB 0.529 39.111 38.487 0.158 0.000 1.400 51 N HN 0.125 nan 8.380 nan 0.000 0.489 52 D N 1.056 121.600 120.400 0.240 0.000 2.363 52 D HA -0.041 4.596 4.640 -0.005 0.000 0.263 52 D C 0.563 176.973 176.300 0.183 0.000 1.258 52 D CA 0.026 54.136 54.000 0.183 0.000 0.907 52 D CB 0.167 41.114 40.800 0.246 0.000 1.107 52 D HN 0.477 nan 8.370 nan 0.000 0.495 53 W N 4.978 126.035 121.300 -0.405 0.000 2.714 53 W HA 0.254 4.911 4.660 -0.006 0.000 0.353 53 W C -0.840 174.766 176.519 -1.521 0.000 0.999 53 W CA -0.802 55.888 57.345 -1.092 0.000 1.629 53 W CB -1.068 28.143 29.460 -0.414 0.000 1.106 53 W HN 0.193 nan 8.180 nan 0.000 0.545 54 F N 0.699 119.557 119.950 -1.819 0.000 2.741 54 F HA 0.798 5.322 4.527 -0.004 0.000 0.311 54 F C -1.105 174.401 175.800 -0.490 0.000 1.149 54 F CA -1.494 55.773 58.000 -1.222 0.000 0.930 54 F CB 0.781 39.002 39.000 -1.298 0.000 1.312 54 F HN -0.310 nan 8.300 nan 0.000 0.450 55 R N 2.217 122.585 120.500 -0.220 0.000 2.564 55 R HA 0.688 5.025 4.340 -0.005 0.000 0.284 55 R C -2.293 174.061 176.300 0.090 0.000 1.031 55 R CA -0.878 55.129 56.100 -0.154 0.000 0.904 55 R CB 2.217 32.561 30.300 0.074 0.000 1.199 55 R HN 0.856 nan 8.270 nan 0.000 0.443 56 L N 1.903 123.184 121.223 0.096 0.000 2.409 56 L HA 0.485 4.822 4.340 -0.005 0.000 0.272 56 L C -0.541 176.412 176.870 0.137 0.000 0.980 56 L CA -0.091 54.876 54.840 0.211 0.000 0.826 56 L CB 1.872 44.179 42.059 0.413 0.000 1.268 56 L HN 0.585 nan 8.230 nan 0.000 0.407 57 E N 1.549 121.681 120.200 -0.114 0.000 2.393 57 E HA 0.814 5.161 4.350 -0.005 0.000 0.265 57 E C -1.244 174.925 176.600 -0.718 0.000 0.941 57 E CA -0.815 55.379 56.400 -0.343 0.000 0.801 57 E CB 2.221 31.602 29.700 -0.531 0.000 1.313 57 E HN 0.600 nan 8.360 nan 0.000 0.435 58 S N -0.039 115.162 115.700 -0.832 0.000 2.720 58 S HA 0.460 4.927 4.470 -0.005 0.000 0.287 58 S C -0.602 173.721 174.600 -0.462 0.000 1.168 58 S CA -1.026 56.527 58.200 -1.078 0.000 0.832 58 S CB 1.036 62.955 63.200 -2.135 0.000 1.166 58 S HN 0.590 nan 8.310 nan 0.000 0.493 59 N N 0.563 119.090 118.700 -0.288 0.000 2.418 59 N HA 0.355 5.092 4.740 -0.005 0.000 0.283 59 N C 0.586 176.047 175.510 -0.082 0.000 1.267 59 N CA -0.722 52.297 53.050 -0.051 0.000 0.975 59 N CB -0.127 38.358 38.487 -0.003 0.000 1.167 59 N HN 0.736 nan 8.380 nan 0.000 0.581 60 K N -0.093 120.297 120.400 -0.017 0.000 2.044 60 K HA -0.186 4.132 4.320 -0.005 0.000 0.210 60 K C 1.376 178.009 176.600 0.054 0.000 1.049 60 K CA 2.063 58.354 56.287 0.007 0.000 0.927 60 K CB -0.203 32.308 32.500 0.018 0.000 0.713 60 K HN 0.634 nan 8.250 nan 0.000 0.443 61 E N -0.803 119.446 120.200 0.082 0.000 2.358 61 E HA 0.016 4.364 4.350 -0.005 0.000 0.195 61 E C 0.862 177.686 176.600 0.374 0.000 1.010 61 E CA 0.444 56.964 56.400 0.200 0.000 0.856 61 E CB 0.267 30.056 29.700 0.149 0.000 0.795 61 E HN 0.481 nan 8.360 nan 0.000 0.504 62 G N 1.560 110.452 108.800 0.154 0.000 2.149 62 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.235 62 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.235 62 G C 0.938 176.086 174.900 0.414 0.000 1.018 62 G CA 0.732 45.917 45.100 0.142 0.000 0.728 62 G HN 0.413 nan 8.290 nan 0.000 0.508 63 T N -3.361 111.296 114.554 0.172 0.000 3.014 63 T HA 0.471 4.818 4.350 -0.005 0.000 0.250 63 T C 0.904 175.682 174.700 0.131 0.000 1.060 63 T CA 0.488 62.688 62.100 0.166 0.000 1.040 63 T CB 0.619 69.510 68.868 0.038 0.000 0.971 63 T HN 0.353 nan 8.240 nan 0.000 0.497 64 R N 0.148 120.622 120.500 -0.044 0.000 2.513 64 R HA 0.616 4.954 4.340 -0.005 0.000 0.301 64 R C -1.975 174.156 176.300 -0.281 0.000 0.968 64 R CA -0.468 55.613 56.100 -0.033 0.000 0.872 64 R CB 1.237 31.546 30.300 0.015 0.000 1.177 64 R HN 0.318 nan 8.270 nan 0.000 0.444 65 W N 4.371 125.467 121.300 -0.341 0.000 2.736 65 W HA 0.586 5.241 4.660 -0.007 0.000 0.335 65 W C -0.709 175.605 176.519 -0.341 0.000 1.059 65 W CA -0.542 56.470 57.345 -0.555 0.000 1.226 65 W CB 1.074 29.829 29.460 -1.174 0.000 1.416 65 W HN 0.459 nan 8.180 nan 0.000 0.505 66 F N 0.483 120.414 119.950 -0.032 0.000 2.643 66 F HA 1.016 5.539 4.527 -0.006 0.000 0.314 66 F C 0.134 176.001 175.800 0.112 0.000 1.096 66 F CA -1.205 56.809 58.000 0.024 0.000 0.953 66 F CB 1.395 40.397 39.000 0.004 0.000 1.345 66 F HN 0.683 nan 8.300 nan 0.000 0.468 67 G N 0.758 109.749 108.800 0.317 0.000 2.360 67 G HA2 0.510 4.468 3.960 -0.005 0.000 0.276 67 G HA3 0.510 4.468 3.960 -0.005 0.000 0.276 67 G C -2.269 172.808 174.900 0.296 0.000 1.256 67 G CA -0.678 44.576 45.100 0.257 0.000 0.890 67 G HN 1.060 nan 8.290 nan 0.000 0.486 68 K N -1.877 118.708 120.400 0.308 0.000 2.555 68 K HA 0.748 5.065 4.320 -0.005 0.000 0.279 68 K C -0.762 176.077 176.600 0.398 0.000 0.986 68 K CA -0.671 55.835 56.287 0.366 0.000 0.880 68 K CB 1.737 34.459 32.500 0.370 0.000 1.474 68 K HN 1.618 nan 8.250 nan 0.000 0.433 69 C N -1.407 118.173 119.300 0.466 0.000 2.994 69 C HA 0.917 5.374 4.460 -0.005 0.000 0.304 69 C C -1.570 173.813 174.990 0.654 0.000 1.273 69 C CA -0.666 58.579 59.018 0.379 0.000 1.537 69 C CB -0.175 27.832 27.740 0.445 0.000 2.001 69 C HN 1.092 nan 8.230 nan 0.000 0.471 70 W N 0.046 121.682 121.300 0.561 0.000 3.083 70 W HA 0.737 5.394 4.660 -0.005 0.000 0.333 70 W C -1.832 175.049 176.519 0.604 0.000 1.217 70 W CA -1.415 56.252 57.345 0.536 0.000 1.170 70 W CB 0.772 30.440 29.460 0.347 0.000 1.437 70 W HN 0.930 nan 8.180 nan 0.000 0.557 71 Y N 2.523 123.215 120.300 0.654 0.000 2.386 71 Y HA 0.626 5.174 4.550 -0.004 0.000 0.334 71 Y C -1.053 175.166 175.900 0.531 0.000 1.002 71 Y CA -1.627 56.748 58.100 0.459 0.000 1.068 71 Y CB 1.410 40.063 38.460 0.322 0.000 1.203 71 Y HN 0.503 nan 8.280 nan 0.000 0.443 72 I N 6.733 127.298 120.570 -0.008 0.000 2.315 72 I HA 0.216 4.383 4.170 -0.005 0.000 0.291 72 I C -0.688 175.369 176.117 -0.101 0.000 1.006 72 I CA -0.431 60.924 61.300 0.092 0.000 1.265 72 I CB 0.674 38.714 38.000 0.066 0.000 1.387 72 I HN 0.593 nan 8.210 nan 0.000 0.475 73 H N 7.495 126.666 119.070 0.170 0.000 2.708 73 H HA 0.154 4.707 4.556 -0.005 0.000 0.320 73 H C -0.842 174.592 175.328 0.176 0.000 0.991 73 H CA -0.358 55.791 56.048 0.169 0.000 1.243 73 H CB 1.101 31.029 29.762 0.278 0.000 1.446 73 H HN 0.632 nan 8.280 nan 0.000 0.502 74 D N 6.661 126.965 120.400 -0.161 0.000 2.705 74 D HA -0.207 4.430 4.640 -0.005 0.000 0.240 74 D C 1.430 177.748 176.300 0.030 0.000 1.137 74 D CA 1.151 55.121 54.000 -0.050 0.000 0.677 74 D CB -1.108 39.718 40.800 0.043 0.000 1.049 74 D HN 0.848 nan 8.370 nan 0.000 0.427 75 L N -4.428 116.803 121.223 0.013 0.000 4.733 75 L HA -0.328 4.010 4.340 -0.005 0.000 0.388 75 L C 1.084 177.970 176.870 0.026 0.000 0.773 75 L CA 1.292 56.140 54.840 0.013 0.000 2.353 75 L CB -1.231 40.823 42.059 -0.007 0.000 1.139 75 L HN 0.306 nan 8.230 nan 0.000 0.635 76 L N 1.294 122.552 121.223 0.058 0.000 2.439 76 L HA 0.203 4.540 4.340 -0.005 0.000 0.269 76 L C 0.702 177.653 176.870 0.135 0.000 1.179 76 L CA 0.392 55.203 54.840 -0.049 0.000 0.828 76 L CB 0.764 42.687 42.059 -0.226 0.000 1.106 76 L HN 0.040 nan 8.230 nan 0.000 0.467 77 K N 2.423 122.861 120.400 0.064 0.000 2.339 77 K HA 0.342 4.659 4.320 -0.005 0.000 0.264 77 K C -1.650 175.096 176.600 0.242 0.000 0.986 77 K CA -0.501 55.930 56.287 0.239 0.000 0.866 77 K CB 0.751 33.313 32.500 0.103 0.000 1.103 77 K HN 0.322 nan 8.250 nan 0.000 0.441 78 Y N 2.341 122.878 120.300 0.396 0.000 2.342 78 Y HA 0.215 4.762 4.550 -0.005 0.000 0.338 78 Y C 0.129 176.119 175.900 0.151 0.000 0.965 78 Y CA -0.652 57.599 58.100 0.250 0.000 1.159 78 Y CB 1.522 40.267 38.460 0.476 0.000 1.157 78 Y HN 0.557 nan 8.280 nan 0.000 0.486 79 E N 3.215 123.356 120.200 -0.099 0.000 2.204 79 E HA 0.588 4.935 4.350 -0.005 0.000 0.276 79 E C -1.718 174.601 176.600 -0.469 0.000 0.974 79 E CA -0.625 55.779 56.400 0.007 0.000 0.815 79 E CB 0.989 30.717 29.700 0.046 0.000 1.119 79 E HN 0.461 nan 8.360 nan 0.000 0.393 80 F N 1.680 121.826 119.950 0.327 0.000 2.581 80 F HA 0.251 4.775 4.527 -0.005 0.000 0.311 80 F C -0.179 175.763 175.800 0.237 0.000 1.113 80 F CA -1.077 57.075 58.000 0.252 0.000 0.935 80 F CB 1.592 40.744 39.000 0.253 0.000 1.232 80 F HN 0.249 nan 8.300 nan 0.000 0.445 81 D N 4.204 124.802 120.400 0.330 0.000 2.389 81 D HA 0.409 5.046 4.640 -0.005 0.000 0.247 81 D C -0.089 176.371 176.300 0.267 0.000 1.128 81 D CA 0.438 54.598 54.000 0.267 0.000 0.884 81 D CB 1.450 42.366 40.800 0.193 0.000 1.194 81 D HN 0.539 nan 8.370 nan 0.000 0.441 82 I N -1.824 118.904 120.570 0.264 0.000 2.934 82 I HA 0.649 4.816 4.170 -0.005 0.000 0.306 82 I C -0.666 175.606 176.117 0.258 0.000 1.110 82 I CA -0.873 60.573 61.300 0.244 0.000 1.019 82 I CB 2.672 40.824 38.000 0.254 0.000 1.227 82 I HN 0.323 nan 8.210 nan 0.000 0.434 83 E N 3.274 123.633 120.200 0.264 0.000 2.416 83 E HA 0.652 4.999 4.350 -0.005 0.000 0.280 83 E C -1.733 175.062 176.600 0.325 0.000 1.055 83 E CA -0.797 55.737 56.400 0.224 0.000 0.825 83 E CB 2.511 32.315 29.700 0.173 0.000 1.312 83 E HN 0.778 nan 8.360 nan 0.000 0.452 84 F N -1.317 118.724 119.950 0.152 0.000 2.765 84 F HA 0.508 5.031 4.527 -0.007 0.000 0.313 84 F C -2.131 173.763 175.800 0.156 0.000 1.136 84 F CA -1.122 56.931 58.000 0.088 0.000 0.952 84 F CB 1.000 39.999 39.000 -0.002 0.000 1.268 84 F HN 0.192 nan 8.300 nan 0.000 0.441 85 D N 2.705 123.271 120.400 0.277 0.000 2.185 85 D HA 0.430 5.068 4.640 -0.005 0.000 0.247 85 D C -0.138 176.296 176.300 0.225 0.000 1.027 85 D CA -0.253 53.868 54.000 0.202 0.000 0.861 85 D CB 2.485 43.350 40.800 0.108 0.000 1.202 85 D HN 0.457 nan 8.370 nan 0.000 0.453 86 I N 2.980 123.666 120.570 0.194 0.000 2.436 86 I HA 0.144 4.312 4.170 -0.005 0.000 0.289 86 I C -1.969 174.165 176.117 0.028 0.000 1.083 86 I CA -1.740 59.602 61.300 0.070 0.000 1.372 86 I CB -0.277 37.764 38.000 0.068 0.000 1.408 86 I HN -0.036 nan 8.210 nan 0.000 0.516 87 P HA 0.113 nan 4.420 nan 0.000 0.272 87 P C 1.090 178.416 177.300 0.043 0.000 1.223 87 P CA -0.375 62.752 63.100 0.045 0.000 0.784 87 P CB 0.984 32.720 31.700 0.060 0.000 0.923 88 I N 2.052 122.625 120.570 0.005 0.000 2.567 88 I HA -0.175 3.992 4.170 -0.005 0.000 0.257 88 I C 1.367 177.497 176.117 0.022 0.000 1.184 88 I CA 1.930 63.218 61.300 -0.020 0.000 1.451 88 I CB -0.789 37.196 38.000 -0.025 0.000 1.089 88 I HN 0.350 nan 8.210 nan 0.000 0.441 89 T N -2.518 112.070 114.554 0.057 0.000 3.144 89 T HA 0.026 4.373 4.350 -0.005 0.000 0.249 89 T C 0.608 175.385 174.700 0.128 0.000 1.089 89 T CA -0.272 61.869 62.100 0.070 0.000 0.989 89 T CB -0.886 68.009 68.868 0.046 0.000 0.992 89 T HN 0.250 nan 8.240 nan 0.000 0.540 90 Y N 4.022 124.352 120.300 0.050 0.000 2.457 90 Y HA 0.250 4.796 4.550 -0.007 0.000 0.341 90 Y C -1.522 174.478 175.900 0.166 0.000 1.240 90 Y CA -1.938 56.242 58.100 0.134 0.000 1.437 90 Y CB 1.137 39.687 38.460 0.150 0.000 1.328 90 Y HN -0.061 nan 8.280 nan 0.000 0.588 91 P HA -0.017 nan 4.420 nan 0.000 0.249 91 P C 0.562 177.773 177.300 -0.148 0.000 1.229 91 P CA 0.890 63.400 63.100 -0.984 0.000 0.788 91 P CB 0.153 31.375 31.700 -0.797 0.000 1.072 92 T N -1.054 113.496 114.554 -0.007 0.000 3.007 92 T HA -0.003 4.344 4.350 -0.005 0.000 0.270 92 T C 0.723 175.533 174.700 0.184 0.000 1.107 92 T CA 1.189 63.349 62.100 0.100 0.000 1.118 92 T CB -0.410 68.484 68.868 0.042 0.000 0.889 92 T HN 0.164 nan 8.240 nan 0.000 0.506 93 T N 2.373 117.021 114.554 0.156 0.000 2.833 93 T HA 0.660 5.007 4.350 -0.005 0.000 0.297 93 T C -0.027 174.702 174.700 0.048 0.000 1.015 93 T CA -0.805 61.334 62.100 0.066 0.000 0.963 93 T CB 1.339 70.244 68.868 0.061 0.000 0.955 93 T HN 0.273 nan 8.240 nan 0.000 0.449 94 A N 5.447 128.010 122.820 -0.429 0.000 2.483 94 A HA 0.544 4.861 4.320 -0.005 0.000 0.238 94 A C -2.177 175.222 177.584 -0.307 0.000 1.070 94 A CA -0.866 50.733 52.037 -0.730 0.000 0.770 94 A CB -0.293 17.751 19.000 -1.593 0.000 1.008 94 A HN 0.473 nan 8.150 nan 0.000 0.497 95 P HA 0.275 nan 4.420 nan 0.000 0.275 95 P C -0.634 176.489 177.300 -0.296 0.000 1.266 95 P CA -0.345 62.615 63.100 -0.233 0.000 0.793 95 P CB 0.500 32.026 31.700 -0.290 0.000 1.074 96 E N 0.436 120.528 120.200 -0.181 0.000 2.055 96 E HA 0.273 4.621 4.350 -0.005 0.000 0.274 96 E C -0.265 176.247 176.600 -0.147 0.000 0.949 96 E CA -0.376 55.915 56.400 -0.182 0.000 0.775 96 E CB 0.200 29.823 29.700 -0.128 0.000 1.097 96 E HN 0.311 nan 8.360 nan 0.000 0.404 97 I N 2.366 122.775 120.570 -0.268 0.000 2.754 97 I HA 0.223 4.391 4.170 -0.005 0.000 0.285 97 I C 0.305 176.341 176.117 -0.135 0.000 1.166 97 I CA 0.135 61.310 61.300 -0.209 0.000 1.417 97 I CB 0.804 38.609 38.000 -0.325 0.000 1.382 97 I HN 0.451 nan 8.210 nan 0.000 0.588 98 A N 5.353 128.157 122.820 -0.027 0.000 2.488 98 A HA 0.592 4.909 4.320 -0.005 0.000 0.298 98 A C -1.157 176.425 177.584 -0.003 0.000 1.044 98 A CA -0.474 51.535 52.037 -0.046 0.000 0.693 98 A CB 1.964 20.974 19.000 0.017 0.000 1.272 98 A HN 0.471 nan 8.150 nan 0.000 0.402 99 V N 5.426 125.305 119.914 -0.058 0.000 2.289 99 V HA 0.406 4.524 4.120 -0.005 0.000 0.272 99 V C -1.961 174.166 176.094 0.056 0.000 1.026 99 V CA -1.788 60.529 62.300 0.028 0.000 0.807 99 V CB 1.298 33.111 31.823 -0.016 0.000 1.044 99 V HN 0.691 nan 8.190 nan 0.000 0.443 100 P HA -0.215 nan 4.420 nan 0.000 0.217 100 P C 1.428 178.790 177.300 0.103 0.000 1.158 100 P CA 1.825 64.975 63.100 0.084 0.000 0.887 100 P CB 0.340 32.093 31.700 0.088 0.000 0.792 101 E N -0.895 119.399 120.200 0.156 0.000 2.130 101 E HA -0.167 4.180 4.350 -0.005 0.000 0.196 101 E C 1.731 178.435 176.600 0.174 0.000 0.998 101 E CA 0.924 57.438 56.400 0.190 0.000 0.806 101 E CB -0.527 29.361 29.700 0.314 0.000 0.738 101 E HN 0.299 nan 8.360 nan 0.000 0.459 102 L N 0.897 122.208 121.223 0.147 0.000 2.558 102 L HA 0.033 4.370 4.340 -0.005 0.000 0.225 102 L C 0.734 177.652 176.870 0.081 0.000 1.128 102 L CA -0.380 54.524 54.840 0.108 0.000 0.868 102 L CB -0.154 41.954 42.059 0.081 0.000 1.006 102 L HN 0.023 nan 8.230 nan 0.000 0.454 103 D N 1.687 122.128 120.400 0.068 0.000 2.658 103 D HA -0.007 4.630 4.640 -0.005 0.000 0.230 103 D C 1.242 177.573 176.300 0.051 0.000 1.118 103 D CA 1.362 55.393 54.000 0.052 0.000 0.848 103 D CB 0.592 41.421 40.800 0.048 0.000 1.160 103 D HN 0.345 nan 8.370 nan 0.000 0.497 104 G N 3.918 112.744 108.800 0.043 0.000 2.221 104 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.265 104 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.265 104 G C 0.714 175.634 174.900 0.034 0.000 1.041 104 G CA 0.633 45.754 45.100 0.035 0.000 0.807 104 G HN 0.630 nan 8.290 nan 0.000 0.502 105 K N -0.899 119.526 120.400 0.041 0.000 2.483 105 K HA 0.305 4.622 4.320 -0.005 0.000 0.206 105 K C 0.298 176.909 176.600 0.018 0.000 1.086 105 K CA 0.531 56.838 56.287 0.033 0.000 1.052 105 K CB 1.461 33.990 32.500 0.048 0.000 0.904 105 K HN 0.396 nan 8.250 nan 0.000 0.557 106 T N -0.968 113.602 114.554 0.026 0.000 3.798 106 T HA 0.338 4.685 4.350 -0.005 0.000 0.339 106 T C 0.597 175.305 174.700 0.014 0.000 0.967 106 T CA 0.005 62.110 62.100 0.009 0.000 1.046 106 T CB 1.242 70.120 68.868 0.017 0.000 1.092 106 T HN 0.084 nan 8.240 nan 0.000 0.465 107 A N 5.040 127.850 122.820 -0.018 0.000 1.929 107 A HA -0.079 4.238 4.320 -0.005 0.000 0.221 107 A C 1.291 178.851 177.584 -0.040 0.000 1.211 107 A CA 1.620 53.637 52.037 -0.033 0.000 0.657 107 A CB -0.660 18.314 19.000 -0.044 0.000 0.827 107 A HN 0.826 nan 8.150 nan 0.000 0.462 111 R N 0.598 121.235 120.500 0.229 0.000 2.590 111 R HA 0.428 4.765 4.340 -0.005 0.000 0.274 111 R C 0.878 177.221 176.300 0.072 0.000 1.061 111 R CA 1.351 57.517 56.100 0.109 0.000 1.081 111 R CB -0.016 30.337 30.300 0.088 0.000 0.984 111 R HN 0.977 nan 8.270 nan 0.000 0.448 112 G N 1.381 110.210 108.800 0.048 0.000 2.162 112 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.260 112 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.260 112 G C 0.829 175.747 174.900 0.029 0.000 0.976 112 G CA 0.504 45.624 45.100 0.034 0.000 0.655 112 G HN 1.473 nan 8.290 nan 0.000 0.533 113 G N -1.056 107.761 108.800 0.029 0.000 2.141 113 G HA2 -0.247 3.711 3.960 -0.005 0.000 0.242 113 G HA3 -0.247 3.711 3.960 -0.005 0.000 0.242 113 G C 0.274 175.142 174.900 -0.052 0.000 0.982 113 G CA 0.932 46.030 45.100 -0.003 0.000 0.662 113 G HN 0.965 nan 8.290 nan 0.000 0.527 114 K N 0.504 120.899 120.400 -0.009 0.000 2.350 114 K HA 0.347 4.664 4.320 -0.005 0.000 0.279 114 K C 1.000 177.552 176.600 -0.080 0.000 1.027 114 K CA -0.516 55.745 56.287 -0.042 0.000 0.969 114 K CB 0.763 33.255 32.500 -0.012 0.000 0.954 114 K HN 0.122 nan 8.250 nan 0.000 0.474 115 I N 2.593 122.998 120.570 -0.274 0.000 2.779 115 I HA -0.003 4.164 4.170 -0.005 0.000 0.285 115 I C 0.623 176.636 176.117 -0.173 0.000 1.134 115 I CA -0.529 60.469 61.300 -0.504 0.000 1.398 115 I CB 0.434 37.936 38.000 -0.830 0.000 1.404 115 I HN 0.739 nan 8.210 nan 0.000 0.587 116 C N 5.794 125.022 119.300 -0.120 0.000 2.455 116 C HA 0.565 5.022 4.460 -0.005 0.000 0.321 116 C C -0.033 174.992 174.990 0.057 0.000 1.102 116 C CA -1.167 57.878 59.018 0.046 0.000 1.413 116 C CB -0.194 27.506 27.740 -0.068 0.000 1.952 116 C HN 0.471 nan 8.230 nan 0.000 0.428 117 L N 2.833 124.036 121.223 -0.034 0.000 2.464 117 L HA 0.454 4.791 4.340 -0.005 0.000 0.224 117 L C 1.452 178.368 176.870 0.078 0.000 1.219 117 L CA 0.754 55.582 54.840 -0.020 0.000 0.831 117 L CB 0.110 41.983 42.059 -0.311 0.000 1.284 117 L HN 0.871 nan 8.230 nan 0.000 0.522 118 T N -2.370 112.263 114.554 0.131 0.000 2.899 118 T HA 0.128 4.476 4.350 -0.005 0.000 0.295 118 T C 0.675 175.475 174.700 0.167 0.000 1.033 118 T CA -0.510 61.693 62.100 0.172 0.000 1.084 118 T CB 0.278 69.310 68.868 0.274 0.000 0.979 118 T HN 0.494 nan 8.240 nan 0.000 0.532 119 D N -0.146 120.269 120.400 0.025 0.000 2.265 119 D HA -0.119 4.518 4.640 -0.005 0.000 0.208 119 D C 1.101 177.318 176.300 -0.138 0.000 0.977 119 D CA 1.153 55.092 54.000 -0.101 0.000 0.871 119 D CB -0.540 40.113 40.800 -0.244 0.000 0.925 119 D HN 0.791 nan 8.370 nan 0.000 0.485 120 H N -1.656 117.491 119.070 0.128 0.000 2.547 120 H HA 0.166 4.720 4.556 -0.004 0.000 0.266 120 H C 1.082 176.502 175.328 0.154 0.000 0.988 120 H CA 0.090 56.206 56.048 0.113 0.000 1.147 120 H CB -0.167 29.648 29.762 0.089 0.000 1.365 120 H HN 0.183 nan 8.280 nan 0.000 0.589 121 F N 1.889 121.930 119.950 0.150 0.000 2.092 121 F HA -0.011 4.513 4.527 -0.007 0.000 0.286 121 F C 2.325 178.225 175.800 0.166 0.000 1.116 121 F CA 0.953 59.049 58.000 0.159 0.000 1.185 121 F CB -0.124 38.949 39.000 0.122 0.000 1.034 121 F HN -0.144 nan 8.300 nan 0.000 0.479 122 K N 1.113 121.588 120.400 0.125 0.000 2.071 122 K HA -0.197 4.120 4.320 -0.005 0.000 0.217 122 K C -0.793 175.774 176.600 -0.055 0.000 1.054 122 K CA 2.566 58.853 56.287 0.000 0.000 0.937 122 K CB -1.835 30.728 32.500 0.105 0.000 0.719 122 K HN 0.205 nan 8.250 nan 0.000 0.454 123 P HA -0.129 nan 4.420 nan 0.000 0.215 123 P C 1.376 178.645 177.300 -0.053 0.000 1.153 123 P CA 1.082 64.170 63.100 -0.020 0.000 0.853 123 P CB -0.093 31.608 31.700 0.001 0.000 0.788 124 L N -1.009 120.175 121.223 -0.064 0.000 2.042 124 L HA -0.147 4.191 4.340 -0.005 0.000 0.210 124 L C 2.146 178.932 176.870 -0.140 0.000 1.076 124 L CA 1.805 56.601 54.840 -0.073 0.000 0.749 124 L CB -1.427 40.632 42.059 0.001 0.000 0.893 124 L HN 0.091 nan 8.230 nan 0.000 0.432 125 W N 0.515 121.596 121.300 -0.365 0.000 2.378 125 W HA -0.191 4.467 4.660 -0.002 0.000 0.313 125 W C 2.328 178.679 176.519 -0.280 0.000 1.197 125 W CA 2.265 59.427 57.345 -0.305 0.000 1.304 125 W CB -0.617 28.586 29.460 -0.428 0.000 1.148 125 W HN 0.365 nan 8.180 nan 0.000 0.494 126 A N 2.013 124.884 122.820 0.085 0.000 1.917 126 A HA -0.273 4.045 4.320 -0.005 0.000 0.219 126 A C 2.027 179.524 177.584 -0.144 0.000 1.182 126 A CA 2.432 54.478 52.037 0.016 0.000 0.633 126 A CB -1.070 17.946 19.000 0.027 0.000 0.819 126 A HN 0.538 nan 8.150 nan 0.000 0.448 127 R N -1.044 119.342 120.500 -0.190 0.000 2.323 127 R HA 0.130 4.468 4.340 -0.005 0.000 0.198 127 R C 0.565 176.654 176.300 -0.352 0.000 0.988 127 R CA 1.015 56.983 56.100 -0.220 0.000 1.041 127 R CB -0.320 29.879 30.300 -0.168 0.000 0.926 127 R HN 0.424 nan 8.270 nan 0.000 0.476 128 N N 0.675 119.043 118.700 -0.553 0.000 2.197 128 N HA 0.077 4.815 4.740 -0.005 0.000 0.201 128 N C -0.240 174.856 175.510 -0.691 0.000 1.148 128 N CA -0.019 52.553 53.050 -0.798 0.000 0.883 128 N CB 0.987 38.506 38.487 -1.613 0.000 1.012 128 N HN -0.067 nan 8.380 nan 0.000 0.507 129 V N 4.027 123.618 119.914 -0.539 0.000 2.720 129 V HA -0.023 4.094 4.120 -0.005 0.000 0.307 129 V C -1.209 174.708 176.094 -0.295 0.000 1.071 129 V CA 0.099 62.158 62.300 -0.402 0.000 1.199 129 V CB 0.754 32.439 31.823 -0.229 0.000 0.900 129 V HN 0.222 nan 8.190 nan 0.000 0.494 130 P HA 0.221 nan 4.420 nan 0.000 0.276 130 P C 0.811 177.932 177.300 -0.298 0.000 1.585 130 P CA -0.257 62.680 63.100 -0.273 0.000 1.162 130 P CB 0.424 32.025 31.700 -0.166 0.000 1.556 131 K N -0.469 119.718 120.400 -0.355 0.000 2.152 131 K HA -0.035 4.283 4.320 -0.005 0.000 0.206 131 K C 0.601 176.998 176.600 -0.337 0.000 1.048 131 K CA 0.872 56.974 56.287 -0.308 0.000 0.933 131 K CB -0.193 32.108 32.500 -0.330 0.000 0.721 131 K HN 0.146 nan 8.250 nan 0.000 0.447 132 F N 0.421 119.877 119.950 -0.824 0.000 2.399 132 F HA 0.307 4.831 4.527 -0.006 0.000 0.342 132 F C 1.164 176.590 175.800 -0.624 0.000 1.106 132 F CA -1.065 56.219 58.000 -1.193 0.000 1.196 132 F CB 0.940 39.063 39.000 -1.463 0.000 1.163 132 F HN -0.030 nan 8.300 nan 0.000 0.547 133 G N 2.265 111.128 108.800 0.106 0.000 3.251 133 G HA2 0.456 4.414 3.960 -0.005 0.000 0.248 133 G HA3 0.456 4.414 3.960 -0.005 0.000 0.248 133 G C 0.651 175.806 174.900 0.426 0.000 1.320 133 G CA -0.755 44.549 45.100 0.339 0.000 0.982 133 G HN 0.522 nan 8.290 nan 0.000 0.575 134 L N 0.261 121.634 121.223 0.251 0.000 2.042 134 L HA -0.113 4.224 4.340 -0.005 0.000 0.210 134 L C 3.353 180.235 176.870 0.019 0.000 1.076 134 L CA 1.679 56.545 54.840 0.043 0.000 0.749 134 L CB -0.615 41.295 42.059 -0.249 0.000 0.893 134 L HN 0.591 nan 8.230 nan 0.000 0.432 135 A N -0.100 122.726 122.820 0.011 0.000 1.917 135 A HA -0.278 4.039 4.320 -0.005 0.000 0.219 135 A C 1.945 179.333 177.584 -0.326 0.000 1.182 135 A CA 2.126 54.114 52.037 -0.081 0.000 0.633 135 A CB -0.896 18.022 19.000 -0.137 0.000 0.819 135 A HN 0.481 nan 8.150 nan 0.000 0.448 136 H N -1.054 117.885 119.070 -0.219 0.000 2.321 136 H HA 0.078 4.631 4.556 -0.005 0.000 0.300 136 H C 1.163 176.443 175.328 -0.080 0.000 1.087 136 H CA 0.940 56.770 56.048 -0.365 0.000 1.319 136 H CB -0.502 28.815 29.762 -0.741 0.000 1.379 136 H HN 0.487 nan 8.280 nan 0.000 0.501 140 L N 0.241 121.489 121.223 0.041 0.000 2.513 140 L HA 0.296 4.634 4.340 -0.005 0.000 0.222 140 L C 2.160 179.097 176.870 0.111 0.000 1.096 140 L CA 0.897 55.822 54.840 0.141 0.000 0.857 140 L CB 0.114 42.350 42.059 0.296 0.000 1.026 140 L HN 0.516 nan 8.230 nan 0.000 0.469 141 G N -0.305 108.497 108.800 0.004 0.000 2.600 141 G HA2 0.014 3.971 3.960 -0.005 0.000 0.225 141 G HA3 0.014 3.971 3.960 -0.005 0.000 0.225 141 G C 1.247 176.095 174.900 -0.086 0.000 1.623 141 G CA -0.212 44.767 45.100 -0.202 0.000 0.903 141 G HN -0.009 nan 8.290 nan 0.000 0.574 142 L N 0.919 122.107 121.223 -0.058 0.000 1.978 142 L HA -0.133 4.204 4.340 -0.005 0.000 0.218 142 L C 3.059 179.954 176.870 0.042 0.000 1.075 142 L CA 1.900 56.767 54.840 0.045 0.000 0.767 142 L CB -0.833 41.324 42.059 0.163 0.000 0.890 142 L HN 0.421 nan 8.230 nan 0.000 0.434 143 G N 0.077 108.804 108.800 -0.120 0.000 2.764 143 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.219 143 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.219 143 G C -0.803 173.913 174.900 -0.306 0.000 1.259 143 G CA 1.293 46.051 45.100 -0.569 0.000 0.793 143 G HN 0.349 nan 8.290 nan 0.000 0.633 144 P HA -0.127 nan 4.420 nan 0.000 0.216 144 P C 1.337 178.580 177.300 -0.095 0.000 1.150 144 P CA 1.242 64.281 63.100 -0.102 0.000 0.837 144 P CB -0.104 31.575 31.700 -0.036 0.000 0.786 145 W N 0.342 121.532 121.300 -0.183 0.000 2.332 145 W HA -0.183 4.475 4.660 -0.003 0.000 0.321 145 W C 2.045 178.435 176.519 -0.214 0.000 1.219 145 W CA 1.513 58.751 57.345 -0.178 0.000 1.277 145 W CB -0.978 28.381 29.460 -0.168 0.000 1.161 145 W HN -0.220 nan 8.180 nan 0.000 0.476 146 L N 0.350 121.619 121.223 0.076 0.000 2.079 146 L HA -0.231 4.106 4.340 -0.005 0.000 0.210 146 L C 2.686 179.315 176.870 -0.402 0.000 1.081 146 L CA 1.391 56.167 54.840 -0.106 0.000 0.752 146 L CB -1.349 40.725 42.059 0.024 0.000 0.896 146 L HN 0.137 nan 8.230 nan 0.000 0.433 147 A N -0.558 122.080 122.820 -0.304 0.000 1.940 147 A HA -0.153 4.164 4.320 -0.005 0.000 0.219 147 A C 2.296 179.673 177.584 -0.345 0.000 1.176 147 A CA 2.006 53.891 52.037 -0.254 0.000 0.631 147 A CB -0.660 18.263 19.000 -0.129 0.000 0.814 147 A HN 0.223 nan 8.150 nan 0.000 0.446 148 V N -0.312 119.373 119.914 -0.380 0.000 2.379 148 V HA -0.088 4.029 4.120 -0.005 0.000 0.243 148 V C 2.503 178.300 176.094 -0.495 0.000 1.035 148 V CA 1.712 63.783 62.300 -0.382 0.000 1.035 148 V CB -0.565 31.044 31.823 -0.358 0.000 0.673 148 V HN 0.473 nan 8.190 nan 0.000 0.457 149 E N 0.220 119.983 120.200 -0.728 0.000 2.046 149 E HA -0.107 4.240 4.350 -0.005 0.000 0.190 149 E C 2.304 178.547 176.600 -0.595 0.000 0.982 149 E CA 1.039 56.972 56.400 -0.778 0.000 0.800 149 E CB -0.329 28.538 29.700 -1.390 0.000 0.756 149 E HN 0.372 nan 8.360 nan 0.000 0.449 150 I N 2.138 122.323 120.570 -0.642 0.000 2.099 150 I HA -0.215 3.952 4.170 -0.005 0.000 0.239 150 I C -0.439 175.369 176.117 -0.515 0.000 1.066 150 I CA 1.499 62.452 61.300 -0.579 0.000 1.324 150 I CB -2.746 34.831 38.000 -0.705 0.000 1.037 150 I HN 0.072 nan 8.210 nan 0.000 0.401 151 P HA -0.177 nan 4.420 nan 0.000 0.218 151 P C 1.220 178.370 177.300 -0.249 0.000 1.149 151 P CA 1.777 64.714 63.100 -0.270 0.000 0.817 151 P CB 0.000 31.706 31.700 0.009 0.000 0.785 152 D N -0.071 120.174 120.400 -0.259 0.000 2.097 152 D HA -0.110 4.528 4.640 -0.005 0.000 0.197 152 D C 2.143 178.326 176.300 -0.194 0.000 0.984 152 D CA 0.904 54.783 54.000 -0.202 0.000 0.826 152 D CB -0.728 39.941 40.800 -0.218 0.000 0.973 152 D HN 0.024 nan 8.370 nan 0.000 0.460 153 L N 0.108 121.191 121.223 -0.232 0.000 2.083 153 L HA -0.120 4.217 4.340 -0.005 0.000 0.209 153 L C 2.467 179.246 176.870 -0.152 0.000 1.083 153 L CA 0.725 55.461 54.840 -0.175 0.000 0.752 153 L CB -0.283 41.668 42.059 -0.181 0.000 0.899 153 L HN 0.191 nan 8.230 nan 0.000 0.433 154 I N -0.357 120.076 120.570 -0.229 0.000 2.252 154 I HA -0.289 3.878 4.170 -0.005 0.000 0.245 154 I C 2.742 178.756 176.117 -0.172 0.000 1.102 154 I CA 1.337 62.493 61.300 -0.239 0.000 1.385 154 I CB -0.366 37.339 38.000 -0.492 0.000 1.064 154 I HN 0.424 nan 8.210 nan 0.000 0.414 155 Q N 1.524 121.218 119.800 -0.177 0.000 2.224 155 Q HA -0.188 4.149 4.340 -0.005 0.000 0.203 155 Q C 1.725 177.692 176.000 -0.056 0.000 0.970 155 Q CA 1.293 57.041 55.803 -0.091 0.000 0.865 155 Q CB -0.304 28.399 28.738 -0.059 0.000 0.922 155 Q HN 0.423 nan 8.270 nan 0.000 0.445 156 K N 0.032 120.391 120.400 -0.067 0.000 2.459 156 K HA 0.091 4.408 4.320 -0.005 0.000 0.193 156 K C 0.759 177.343 176.600 -0.026 0.000 1.030 156 K CA 0.476 56.736 56.287 -0.045 0.000 1.026 156 K CB 0.262 32.729 32.500 -0.055 0.000 0.809 156 K HN 0.506 nan 8.250 nan 0.000 0.504 157 G N 0.824 109.610 108.800 -0.023 0.000 2.136 157 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.242 157 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.242 157 G C 0.721 175.628 174.900 0.013 0.000 0.989 157 G CA 0.247 45.349 45.100 0.004 0.000 0.682 157 G HN 0.140 nan 8.290 nan 0.000 0.522 158 V N -0.038 119.876 119.914 -0.001 0.000 2.535 158 V HA 0.309 4.426 4.120 -0.005 0.000 0.246 158 V C 1.458 177.581 176.094 0.047 0.000 1.045 158 V CA 1.591 63.899 62.300 0.013 0.000 1.058 158 V CB 0.093 31.910 31.823 -0.010 0.000 0.689 158 V HN 0.565 nan 8.190 nan 0.000 0.461 159 I N 0.579 121.182 120.570 0.055 0.000 2.509 159 I HA 0.485 4.652 4.170 -0.005 0.000 0.293 159 I C -0.986 175.237 176.117 0.177 0.000 1.020 159 I CA -0.347 61.033 61.300 0.135 0.000 1.088 159 I CB 1.868 39.970 38.000 0.170 0.000 1.267 159 I HN 0.267 nan 8.210 nan 0.000 0.430 160 Q N 5.092 125.032 119.800 0.233 0.000 2.399 160 Q HA 0.383 4.720 4.340 -0.005 0.000 0.276 160 Q C -0.910 175.307 176.000 0.361 0.000 1.098 160 Q CA -0.809 55.162 55.803 0.280 0.000 0.827 160 Q CB 2.441 31.279 28.738 0.167 0.000 1.386 160 Q HN 0.554 nan 8.270 nan 0.000 0.443 161 H N 1.686 120.904 119.070 0.248 0.000 2.525 161 H HA 0.461 5.015 4.556 -0.004 0.000 0.339 161 H C -1.088 174.205 175.328 -0.060 0.000 1.109 161 H CA 0.480 56.490 56.048 -0.064 0.000 1.352 161 H CB 1.191 30.710 29.762 -0.404 0.000 1.461 161 H HN 0.562 nan 8.280 nan 0.000 0.533 162 K N 0.000 120.104 120.400 -0.494 0.000 2.780 162 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 162 K CA 0.000 56.155 56.287 -0.220 0.000 0.838 162 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543