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 3kxu_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSQIRQNYST DVEAAVNSLV NLYLQASYTY LSLGFYFDRD DVALEGVSHF DATA SEQUENCE FRELAEEKRE GYERLLKMQN QRGGRALFQD IKKPAEDEWG KTPDAMKAAM DATA SEQUENCE ALEKKLNQAL LDLHALGSAR TDPHLCDFLE THFLDEEVKL IKKMGDHLTN DATA SEQUENCE LHRLGG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 S N 2.168 117.869 115.700 0.001 0.000 2.558 3 S HA 0.092 4.561 4.470 -0.001 0.000 0.288 3 S C 1.680 176.273 174.600 -0.011 0.000 1.318 3 S CA 0.813 59.008 58.200 -0.007 0.000 1.056 3 S CB 0.571 63.763 63.200 -0.013 0.000 0.853 3 S HN 0.814 nan 8.310 nan 0.000 0.505 4 Q N 3.959 123.750 119.800 -0.014 0.000 2.297 4 Q HA -0.144 4.196 4.340 -0.001 0.000 0.208 4 Q C 1.626 177.612 176.000 -0.023 0.000 0.981 4 Q CA 1.938 57.731 55.803 -0.016 0.000 0.876 4 Q CB -0.643 28.086 28.738 -0.015 0.000 0.921 4 Q HN 0.959 nan 8.270 nan 0.000 0.446 5 I N -2.427 118.123 120.570 -0.033 0.000 3.783 5 I HA 0.202 4.371 4.170 -0.001 0.000 0.310 5 I C 0.996 177.079 176.117 -0.057 0.000 1.274 5 I CA -0.604 60.666 61.300 -0.049 0.000 1.294 5 I CB 0.098 38.058 38.000 -0.066 0.000 1.051 5 I HN -0.054 nan 8.210 nan 0.000 0.435 6 R N 2.955 123.432 120.500 -0.038 0.000 2.489 6 R HA 0.172 4.511 4.340 -0.001 0.000 0.287 6 R C -0.577 175.717 176.300 -0.010 0.000 1.053 6 R CA 0.316 56.402 56.100 -0.023 0.000 1.036 6 R CB 0.432 30.744 30.300 0.021 0.000 0.966 6 R HN 0.525 nan 8.270 nan 0.000 0.432 7 Q N 3.627 123.423 119.800 -0.008 0.000 2.313 7 Q HA 0.063 4.402 4.340 -0.001 0.000 0.255 7 Q C -1.057 174.960 176.000 0.027 0.000 0.944 7 Q CA -0.491 55.313 55.803 0.001 0.000 0.881 7 Q CB 1.102 29.826 28.738 -0.023 0.000 1.375 7 Q HN 0.814 nan 8.270 nan 0.000 0.422 8 N N 2.094 120.821 118.700 0.044 0.000 2.725 8 N HA -0.260 4.479 4.740 -0.001 0.000 0.249 8 N C -2.095 173.492 175.510 0.128 0.000 1.103 8 N CA 1.008 54.094 53.050 0.061 0.000 0.707 8 N CB -0.874 37.641 38.487 0.047 0.000 1.043 8 N HN 0.568 nan 8.380 nan 0.000 0.553 9 Y N 0.639 120.916 120.300 -0.038 0.000 2.464 9 Y HA 0.506 5.056 4.550 -0.001 0.000 0.326 9 Y C 0.156 176.034 175.900 -0.038 0.000 0.969 9 Y CA -1.112 56.963 58.100 -0.043 0.000 1.270 9 Y CB 0.670 39.093 38.460 -0.061 0.000 1.103 9 Y HN 0.149 nan 8.280 nan 0.000 0.491 10 S N 2.883 118.434 115.700 -0.250 0.000 2.552 10 S HA -0.019 4.450 4.470 -0.001 0.000 0.289 10 S C 1.500 175.880 174.600 -0.367 0.000 1.304 10 S CA 0.459 58.508 58.200 -0.251 0.000 1.063 10 S CB 0.456 63.540 63.200 -0.194 0.000 0.848 10 S HN 0.892 nan 8.310 nan 0.000 0.499 11 T N 1.981 116.406 114.554 -0.214 0.000 2.849 11 T HA -0.127 4.222 4.350 -0.001 0.000 0.270 11 T C 1.020 175.608 174.700 -0.186 0.000 1.066 11 T CA 1.503 63.493 62.100 -0.183 0.000 1.130 11 T CB -0.376 68.431 68.868 -0.101 0.000 0.864 11 T HN 0.657 nan 8.240 nan 0.000 0.481 12 D N 1.113 121.411 120.400 -0.170 0.000 2.117 12 D HA -0.007 4.632 4.640 -0.001 0.000 0.198 12 D C 2.364 178.561 176.300 -0.171 0.000 0.982 12 D CA 0.720 54.637 54.000 -0.138 0.000 0.828 12 D CB -0.486 40.251 40.800 -0.105 0.000 0.967 12 D HN 0.330 nan 8.370 nan 0.000 0.464 13 V N 1.277 121.039 119.914 -0.254 0.000 2.295 13 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 13 V C 2.510 178.420 176.094 -0.307 0.000 1.049 13 V CA 1.771 63.903 62.300 -0.280 0.000 1.024 13 V CB -0.455 31.158 31.823 -0.350 0.000 0.648 13 V HN 0.222 nan 8.190 nan 0.000 0.447 14 E N 0.337 120.249 120.200 -0.480 0.000 2.070 14 E HA -0.290 4.059 4.350 -0.001 0.000 0.197 14 E C 2.204 178.732 176.600 -0.120 0.000 1.004 14 E CA 1.741 57.987 56.400 -0.256 0.000 0.805 14 E CB -0.255 29.314 29.700 -0.217 0.000 0.744 14 E HN 0.565 nan 8.360 nan 0.000 0.451 15 A N 1.021 123.765 122.820 -0.127 0.000 1.902 15 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 15 A C 2.392 179.936 177.584 -0.067 0.000 1.181 15 A CA 1.834 53.820 52.037 -0.086 0.000 0.623 15 A CB -0.752 18.201 19.000 -0.078 0.000 0.818 15 A HN 0.436 nan 8.150 nan 0.000 0.443 16 A N -0.614 122.164 122.820 -0.070 0.000 1.930 16 A HA 0.043 4.362 4.320 -0.001 0.000 0.217 16 A C 2.209 179.778 177.584 -0.024 0.000 1.175 16 A CA 1.652 53.665 52.037 -0.040 0.000 0.627 16 A CB -0.825 18.151 19.000 -0.040 0.000 0.815 16 A HN 0.356 nan 8.150 nan 0.000 0.443 17 V N 1.042 120.937 119.914 -0.032 0.000 2.295 17 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 17 V C 2.325 178.405 176.094 -0.024 0.000 1.049 17 V CA 2.149 64.441 62.300 -0.013 0.000 1.024 17 V CB -0.951 30.882 31.823 0.017 0.000 0.648 17 V HN 0.555 nan 8.190 nan 0.000 0.447 18 N N 0.321 118.988 118.700 -0.055 0.000 2.104 18 N HA -0.146 4.593 4.740 -0.001 0.000 0.190 18 N C 2.092 177.576 175.510 -0.044 0.000 1.024 18 N CA 1.881 54.876 53.050 -0.093 0.000 0.853 18 N CB -0.465 37.944 38.487 -0.131 0.000 1.008 18 N HN 0.413 nan 8.380 nan 0.000 0.424 19 S N 0.951 116.640 115.700 -0.018 0.000 2.368 19 S HA -0.067 4.402 4.470 -0.001 0.000 0.225 19 S C 1.905 176.540 174.600 0.059 0.000 1.030 19 S CA 0.446 58.654 58.200 0.014 0.000 0.999 19 S CB -0.254 62.953 63.200 0.011 0.000 0.844 19 S HN 0.191 nan 8.310 nan 0.000 0.459 20 L N 1.825 123.089 121.223 0.068 0.000 2.093 20 L HA 0.002 4.341 4.340 -0.001 0.000 0.208 20 L C 2.159 179.159 176.870 0.217 0.000 1.085 20 L CA 1.344 56.268 54.840 0.141 0.000 0.755 20 L CB -0.675 41.431 42.059 0.080 0.000 0.904 20 L HN 0.104 nan 8.230 nan 0.000 0.435 21 V N 0.247 120.239 119.914 0.129 0.000 2.287 21 V HA -0.354 3.766 4.120 -0.001 0.000 0.248 21 V C 2.527 178.723 176.094 0.170 0.000 1.053 21 V CA 2.138 64.539 62.300 0.169 0.000 1.027 21 V CB -0.945 30.930 31.823 0.086 0.000 0.646 21 V HN 0.643 nan 8.190 nan 0.000 0.447 22 N N -0.036 118.732 118.700 0.113 0.000 2.104 22 N HA -0.195 4.544 4.740 -0.001 0.000 0.190 22 N C 1.897 177.484 175.510 0.128 0.000 1.024 22 N CA 1.686 54.795 53.050 0.098 0.000 0.853 22 N CB -0.105 38.424 38.487 0.070 0.000 1.008 22 N HN 0.374 nan 8.380 nan 0.000 0.424 23 L N 0.539 121.859 121.223 0.161 0.000 2.046 23 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 23 L C 1.875 178.837 176.870 0.152 0.000 1.077 23 L CA 1.501 56.426 54.840 0.141 0.000 0.747 23 L CB -0.871 41.271 42.059 0.139 0.000 0.896 23 L HN 0.177 nan 8.230 nan 0.000 0.432 24 Y N -0.929 119.475 120.300 0.174 0.000 2.200 24 Y HA -0.215 4.334 4.550 -0.001 0.000 0.290 24 Y C 2.354 178.454 175.900 0.334 0.000 1.137 24 Y CA 1.558 59.830 58.100 0.286 0.000 1.163 24 Y CB -0.444 38.251 38.460 0.391 0.000 0.988 24 Y HN 0.106 nan 8.280 nan 0.000 0.518 25 L N -0.384 121.016 121.223 0.296 0.000 2.012 25 L HA -0.316 4.024 4.340 -0.001 0.000 0.210 25 L C 2.617 179.584 176.870 0.161 0.000 1.073 25 L CA 1.814 56.695 54.840 0.068 0.000 0.748 25 L CB -0.592 41.362 42.059 -0.174 0.000 0.891 25 L HN 0.264 nan 8.230 nan 0.000 0.431 26 Q N -0.472 119.416 119.800 0.147 0.000 2.084 26 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 26 Q C 2.261 178.340 176.000 0.131 0.000 0.978 26 Q CA 1.691 57.591 55.803 0.162 0.000 0.844 26 Q CB -0.061 28.740 28.738 0.106 0.000 0.898 26 Q HN 0.559 nan 8.270 nan 0.000 0.426 27 A N 0.398 123.262 122.820 0.073 0.000 1.898 27 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 27 A C 2.186 179.827 177.584 0.095 0.000 1.181 27 A CA 1.742 53.762 52.037 -0.029 0.000 0.620 27 A CB -0.736 18.204 19.000 -0.099 0.000 0.819 27 A HN 0.584 nan 8.150 nan 0.000 0.442 28 S N -1.648 114.215 115.700 0.271 0.000 2.382 28 S HA -0.212 4.257 4.470 -0.001 0.000 0.228 28 S C 1.987 176.788 174.600 0.336 0.000 1.027 28 S CA 1.456 59.867 58.200 0.352 0.000 0.991 28 S CB -0.719 62.729 63.200 0.413 0.000 0.823 28 S HN 0.523 nan 8.310 nan 0.000 0.469 29 Y N 3.113 123.492 120.300 0.132 0.000 2.181 29 Y HA -0.041 4.509 4.550 -0.001 0.000 0.288 29 Y C 2.690 178.629 175.900 0.064 0.000 1.146 29 Y CA 1.307 59.469 58.100 0.103 0.000 1.164 29 Y CB -1.264 37.243 38.460 0.079 0.000 0.982 29 Y HN 0.326 nan 8.280 nan 0.000 0.515 30 T N -0.131 114.434 114.554 0.019 0.000 2.720 30 T HA -0.233 4.116 4.350 -0.001 0.000 0.268 30 T C 1.625 176.130 174.700 -0.325 0.000 1.037 30 T CA 1.966 63.936 62.100 -0.217 0.000 1.144 30 T CB -0.598 68.052 68.868 -0.364 0.000 0.864 30 T HN 0.315 nan 8.240 nan 0.000 0.444 31 Y N 0.644 120.886 120.300 -0.097 0.000 2.314 31 Y HA 0.097 4.647 4.550 -0.001 0.000 0.293 31 Y C 2.082 177.982 175.900 -0.000 0.000 1.129 31 Y CA -0.189 57.841 58.100 -0.118 0.000 1.201 31 Y CB -0.745 37.694 38.460 -0.035 0.000 0.999 31 Y HN 0.106 nan 8.280 nan 0.000 0.541 32 L N -0.870 120.510 121.223 0.262 0.000 2.012 32 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 32 L C 2.609 179.689 176.870 0.350 0.000 1.073 32 L CA 2.145 57.188 54.840 0.338 0.000 0.748 32 L CB -1.078 41.226 42.059 0.408 0.000 0.891 32 L HN 0.172 nan 8.230 nan 0.000 0.431 33 S N -1.072 114.753 115.700 0.209 0.000 2.368 33 S HA -0.154 4.315 4.470 -0.001 0.000 0.225 33 S C 2.065 176.791 174.600 0.209 0.000 1.030 33 S CA 1.511 59.861 58.200 0.250 0.000 0.999 33 S CB -0.418 62.928 63.200 0.243 0.000 0.844 33 S HN 0.467 nan 8.310 nan 0.000 0.459 34 L N 0.862 121.957 121.223 -0.213 0.000 2.042 34 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 34 L C 2.793 179.804 176.870 0.236 0.000 1.076 34 L CA 1.325 55.907 54.840 -0.430 0.000 0.749 34 L CB -0.976 40.439 42.059 -1.073 0.000 0.893 34 L HN 0.494 nan 8.230 nan 0.000 0.432 35 G N -0.619 108.321 108.800 0.234 0.000 2.421 35 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.216 35 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.216 35 G C 1.338 176.276 174.900 0.063 0.000 1.171 35 G CA 0.586 45.801 45.100 0.192 0.000 0.775 35 G HN 0.215 nan 8.290 nan 0.000 0.543 36 F N -0.665 119.435 119.950 0.250 0.000 2.259 36 F HA 0.097 4.623 4.527 -0.001 0.000 0.298 36 F C 2.277 178.199 175.800 0.204 0.000 1.088 36 F CA 0.488 58.611 58.000 0.204 0.000 1.358 36 F CB -0.542 38.557 39.000 0.165 0.000 1.040 36 F HN 0.213 nan 8.300 nan 0.000 0.505 37 Y N -0.144 120.312 120.300 0.260 0.000 2.114 37 Y HA -0.310 4.239 4.550 -0.001 0.000 0.282 37 Y C 1.902 177.775 175.900 -0.045 0.000 1.165 37 Y CA 1.641 59.800 58.100 0.098 0.000 1.148 37 Y CB -0.887 37.647 38.460 0.124 0.000 0.972 37 Y HN 0.006 nan 8.280 nan 0.000 0.504 38 F N 0.022 120.048 119.950 0.128 0.000 2.604 38 F HA -0.029 4.497 4.527 -0.001 0.000 0.298 38 F C 1.887 177.675 175.800 -0.020 0.000 1.131 38 F CA 1.479 59.491 58.000 0.020 0.000 1.457 38 F CB -0.358 38.751 39.000 0.182 0.000 1.095 38 F HN 0.165 nan 8.300 nan 0.000 0.574 39 D N -0.461 120.011 120.400 0.121 0.000 2.350 39 D HA -0.016 4.624 4.640 -0.001 0.000 0.213 39 D C 0.924 177.260 176.300 0.061 0.000 1.031 39 D CA 0.071 54.124 54.000 0.089 0.000 0.861 39 D CB 0.162 41.017 40.800 0.091 0.000 0.926 39 D HN -0.074 nan 8.370 nan 0.000 0.520 40 R N 0.478 120.972 120.500 -0.010 0.000 2.697 40 R HA -0.028 4.312 4.340 -0.001 0.000 0.265 40 R C 0.918 177.193 176.300 -0.042 0.000 1.009 40 R CA 0.876 56.946 56.100 -0.049 0.000 1.099 40 R CB 0.429 30.618 30.300 -0.185 0.000 0.965 40 R HN 0.385 nan 8.270 nan 0.000 0.428 41 D N 0.372 120.761 120.400 -0.018 0.000 2.264 41 D HA -0.162 4.477 4.640 -0.001 0.000 0.208 41 D C 0.614 176.898 176.300 -0.026 0.000 0.966 41 D CA 1.077 55.072 54.000 -0.010 0.000 0.864 41 D CB 0.108 40.910 40.800 0.003 0.000 0.933 41 D HN 0.580 nan 8.370 nan 0.000 0.499 42 D N -0.089 120.280 120.400 -0.052 0.000 2.342 42 D HA 0.004 4.643 4.640 -0.001 0.000 0.221 42 D C 1.283 177.530 176.300 -0.088 0.000 1.101 42 D CA -0.144 53.824 54.000 -0.053 0.000 0.837 42 D CB 0.479 41.254 40.800 -0.042 0.000 0.938 42 D HN 0.346 nan 8.370 nan 0.000 0.508 43 V N 0.096 119.932 119.914 -0.130 0.000 3.134 43 V HA 0.419 4.539 4.120 -0.001 0.000 0.222 43 V C 1.012 177.098 176.094 -0.014 0.000 1.247 43 V CA 0.325 62.534 62.300 -0.151 0.000 1.281 43 V CB -0.552 30.985 31.823 -0.476 0.000 1.169 43 V HN 0.316 nan 8.190 nan 0.000 0.512 44 A N 0.897 123.715 122.820 -0.002 0.000 2.667 44 A HA -0.189 4.130 4.320 -0.001 0.000 0.298 44 A C -0.169 177.462 177.584 0.078 0.000 1.483 44 A CA 0.789 52.849 52.037 0.039 0.000 0.738 44 A CB -2.085 16.927 19.000 0.019 0.000 1.067 44 A HN 0.484 nan 8.150 nan 0.000 0.451 45 L N -0.103 121.207 121.223 0.146 0.000 2.384 45 L HA 0.373 4.712 4.340 -0.001 0.000 0.261 45 L C 1.273 178.191 176.870 0.080 0.000 1.024 45 L CA -0.158 54.752 54.840 0.115 0.000 0.899 45 L CB 1.342 43.497 42.059 0.160 0.000 1.243 45 L HN 0.561 nan 8.230 nan 0.000 0.449 46 E N 2.157 122.381 120.200 0.040 0.000 2.110 46 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 46 E C 1.916 178.526 176.600 0.017 0.000 0.988 46 E CA 1.880 58.298 56.400 0.031 0.000 0.804 46 E CB 0.166 29.872 29.700 0.009 0.000 0.745 46 E HN 0.637 nan 8.360 nan 0.000 0.458 47 G N -0.014 108.771 108.800 -0.026 0.000 2.418 47 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 47 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 47 G C 1.699 176.539 174.900 -0.099 0.000 1.158 47 G CA 1.063 46.134 45.100 -0.048 0.000 0.771 47 G HN 0.260 nan 8.290 nan 0.000 0.545 48 V N 0.786 120.578 119.914 -0.203 0.000 2.307 48 V HA -0.162 3.957 4.120 -0.001 0.000 0.245 48 V C 2.987 178.945 176.094 -0.227 0.000 1.045 48 V CA 2.102 64.143 62.300 -0.431 0.000 1.024 48 V CB -0.500 30.876 31.823 -0.745 0.000 0.651 48 V HN 0.482 nan 8.190 nan 0.000 0.449 49 S N -0.308 115.403 115.700 0.018 0.000 2.365 49 S HA -0.343 4.127 4.470 -0.001 0.000 0.225 49 S C 2.132 176.763 174.600 0.051 0.000 1.039 49 S CA 2.428 60.715 58.200 0.144 0.000 1.033 49 S CB -0.464 62.806 63.200 0.117 0.000 0.887 49 S HN 0.839 nan 8.310 nan 0.000 0.447 50 H N -0.219 118.819 119.070 -0.053 0.000 2.353 50 H HA -0.074 4.482 4.556 -0.001 0.000 0.300 50 H C 1.786 177.064 175.328 -0.083 0.000 1.090 50 H CA 2.126 58.135 56.048 -0.066 0.000 1.327 50 H CB -0.790 28.937 29.762 -0.058 0.000 1.383 50 H HN 0.505 nan 8.280 nan 0.000 0.508 51 F N 0.135 119.856 119.950 -0.382 0.000 2.065 51 F HA -0.235 4.291 4.527 -0.002 0.000 0.298 51 F C 1.614 177.101 175.800 -0.521 0.000 1.112 51 F CA 1.692 59.370 58.000 -0.536 0.000 1.212 51 F CB -0.665 37.916 39.000 -0.699 0.000 0.975 51 F HN 0.169 nan 8.300 nan 0.000 0.476 52 F N 0.537 120.362 119.950 -0.209 0.000 2.206 52 F HA -0.017 4.510 4.527 -0.001 0.000 0.298 52 F C 2.530 178.167 175.800 -0.272 0.000 1.090 52 F CA 1.211 59.055 58.000 -0.259 0.000 1.323 52 F CB -1.086 37.930 39.000 0.026 0.000 1.028 52 F HN -0.135 nan 8.300 nan 0.000 0.492 53 R N 0.153 120.610 120.500 -0.072 0.000 2.096 53 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 53 R C 2.038 178.215 176.300 -0.205 0.000 1.127 53 R CA 1.238 57.273 56.100 -0.108 0.000 0.968 53 R CB -0.359 29.863 30.300 -0.130 0.000 0.861 53 R HN 0.221 nan 8.270 nan 0.000 0.440 54 E N 0.872 120.836 120.200 -0.393 0.000 2.106 54 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 54 E C 2.131 178.499 176.600 -0.387 0.000 0.984 54 E CA 0.875 57.033 56.400 -0.402 0.000 0.806 54 E CB -0.115 29.262 29.700 -0.539 0.000 0.750 54 E HN 0.348 nan 8.360 nan 0.000 0.458 55 L N 0.457 121.346 121.223 -0.558 0.000 2.083 55 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 55 L C 2.550 179.191 176.870 -0.383 0.000 1.083 55 L CA 1.050 55.483 54.840 -0.679 0.000 0.752 55 L CB -0.584 40.665 42.059 -1.350 0.000 0.899 55 L HN 0.055 nan 8.230 nan 0.000 0.433 56 A N -0.002 122.722 122.820 -0.161 0.000 1.917 56 A HA -0.304 4.015 4.320 -0.001 0.000 0.219 56 A C 2.280 179.884 177.584 0.033 0.000 1.182 56 A CA 2.183 54.277 52.037 0.095 0.000 0.633 56 A CB -0.589 18.509 19.000 0.165 0.000 0.819 56 A HN 0.511 nan 8.150 nan 0.000 0.448 57 E N -0.629 119.542 120.200 -0.049 0.000 2.077 57 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 57 E C 1.821 178.366 176.600 -0.091 0.000 0.989 57 E CA 1.199 57.561 56.400 -0.063 0.000 0.800 57 E CB -0.077 29.575 29.700 -0.080 0.000 0.746 57 E HN 0.550 nan 8.360 nan 0.000 0.452 58 E N 0.588 120.719 120.200 -0.116 0.000 2.110 58 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 58 E C 1.951 178.542 176.600 -0.016 0.000 0.988 58 E CA 0.777 57.116 56.400 -0.102 0.000 0.804 58 E CB -0.016 29.598 29.700 -0.144 0.000 0.745 58 E HN 0.147 nan 8.360 nan 0.000 0.458 59 K N 0.607 121.041 120.400 0.057 0.000 2.155 59 K HA -0.074 4.245 4.320 -0.001 0.000 0.203 59 K C 2.097 178.759 176.600 0.103 0.000 1.052 59 K CA 0.569 57.009 56.287 0.255 0.000 0.948 59 K CB -0.279 32.406 32.500 0.307 0.000 0.728 59 K HN 0.092 nan 8.250 nan 0.000 0.448 60 R N 1.724 122.129 120.500 -0.158 0.000 2.081 60 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 60 R C 1.773 177.673 176.300 -0.667 0.000 1.131 60 R CA 1.547 57.204 56.100 -0.738 0.000 0.960 60 R CB 0.001 30.090 30.300 -0.353 0.000 0.856 60 R HN 0.209 nan 8.270 nan 0.000 0.436 61 E N -0.621 119.405 120.200 -0.290 0.000 2.118 61 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 61 E C 1.891 178.383 176.600 -0.179 0.000 0.992 61 E CA 1.200 57.474 56.400 -0.211 0.000 0.804 61 E CB -0.243 29.362 29.700 -0.159 0.000 0.741 61 E HN 0.619 nan 8.360 nan 0.000 0.458 62 G N 1.111 109.848 108.800 -0.105 0.000 2.459 62 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 62 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 62 G C 1.508 176.440 174.900 0.053 0.000 1.183 62 G CA 1.329 46.424 45.100 -0.009 0.000 0.776 62 G HN 0.439 nan 8.290 nan 0.000 0.552 63 Y N 0.431 120.794 120.300 0.105 0.000 2.314 63 Y HA 0.224 4.774 4.550 -0.001 0.000 0.293 63 Y C 2.321 178.297 175.900 0.126 0.000 1.129 63 Y CA 1.049 59.217 58.100 0.113 0.000 1.201 63 Y CB -0.636 37.953 38.460 0.213 0.000 0.999 63 Y HN 0.325 nan 8.280 nan 0.000 0.541 64 E N 0.668 120.921 120.200 0.089 0.000 2.110 64 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 64 E C 2.264 178.935 176.600 0.118 0.000 0.988 64 E CA 1.087 57.560 56.400 0.122 0.000 0.804 64 E CB -0.170 29.520 29.700 -0.016 0.000 0.745 64 E HN 0.482 nan 8.360 nan 0.000 0.458 65 R N 0.650 121.210 120.500 0.100 0.000 2.075 65 R HA -0.101 4.239 4.340 -0.001 0.000 0.232 65 R C 2.341 178.844 176.300 0.338 0.000 1.126 65 R CA 0.820 57.022 56.100 0.169 0.000 0.963 65 R CB -0.110 30.235 30.300 0.074 0.000 0.858 65 R HN 0.138 nan 8.270 nan 0.000 0.435 66 L N 0.484 121.915 121.223 0.347 0.000 2.042 66 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 66 L C 2.356 179.277 176.870 0.085 0.000 1.076 66 L CA 1.295 56.268 54.840 0.222 0.000 0.749 66 L CB -0.378 41.755 42.059 0.123 0.000 0.893 66 L HN 0.258 nan 8.230 nan 0.000 0.432 67 L N -0.371 120.932 121.223 0.132 0.000 2.056 67 L HA -0.233 4.107 4.340 -0.001 0.000 0.207 67 L C 2.706 179.607 176.870 0.051 0.000 1.078 67 L CA 1.280 56.180 54.840 0.101 0.000 0.749 67 L CB -0.496 41.683 42.059 0.200 0.000 0.901 67 L HN 0.249 nan 8.230 nan 0.000 0.433 68 K N 0.056 120.494 120.400 0.063 0.000 2.032 68 K HA -0.252 4.068 4.320 -0.001 0.000 0.209 68 K C 2.294 178.870 176.600 -0.040 0.000 1.048 68 K CA 1.553 57.856 56.287 0.026 0.000 0.927 68 K CB -0.117 32.412 32.500 0.047 0.000 0.712 68 K HN 0.139 nan 8.250 nan 0.000 0.441 69 M N 1.247 120.789 119.600 -0.097 0.000 2.117 69 M HA -0.213 4.266 4.480 -0.001 0.000 0.262 69 M C 2.139 178.270 176.300 -0.280 0.000 1.065 69 M CA 1.840 56.970 55.300 -0.284 0.000 1.114 69 M CB -0.484 31.637 32.600 -0.798 0.000 1.361 69 M HN 0.235 nan 8.290 nan 0.000 0.408 70 Q N 0.986 120.675 119.800 -0.185 0.000 2.077 70 Q HA -0.203 4.136 4.340 -0.001 0.000 0.206 70 Q C 1.592 177.499 176.000 -0.155 0.000 0.989 70 Q CA 2.490 58.215 55.803 -0.130 0.000 0.853 70 Q CB -0.324 28.389 28.738 -0.043 0.000 0.907 70 Q HN 0.526 nan 8.270 nan 0.000 0.418 71 N N -0.516 118.121 118.700 -0.105 0.000 2.188 71 N HA -0.122 4.618 4.740 -0.001 0.000 0.184 71 N C 1.607 177.039 175.510 -0.130 0.000 1.018 71 N CA 1.125 54.122 53.050 -0.088 0.000 0.858 71 N CB -0.176 38.289 38.487 -0.038 0.000 0.989 71 N HN 0.348 nan 8.380 nan 0.000 0.426 72 Q N 0.370 120.078 119.800 -0.154 0.000 2.135 72 Q HA -0.049 4.290 4.340 -0.001 0.000 0.204 72 Q C 1.391 177.225 176.000 -0.278 0.000 0.981 72 Q CA 0.998 56.696 55.803 -0.175 0.000 0.856 72 Q CB -0.016 28.634 28.738 -0.147 0.000 0.902 72 Q HN 0.290 nan 8.270 nan 0.000 0.425 73 R N -0.970 119.276 120.500 -0.424 0.000 2.297 73 R HA 0.071 4.411 4.340 -0.001 0.000 0.197 73 R C 1.230 177.277 176.300 -0.423 0.000 0.943 73 R CA 0.723 56.445 56.100 -0.630 0.000 1.038 73 R CB 0.067 29.555 30.300 -1.354 0.000 0.957 73 R HN 0.438 nan 8.270 nan 0.000 0.484 74 G N 0.092 108.744 108.800 -0.246 0.000 2.141 74 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.242 74 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.242 74 G C 0.551 175.440 174.900 -0.018 0.000 0.982 74 G CA 0.132 45.170 45.100 -0.103 0.000 0.662 74 G HN 0.605 nan 8.290 nan 0.000 0.527 75 G N -0.864 107.938 108.800 0.002 0.000 2.616 75 G HA2 0.561 4.520 3.960 -0.001 0.000 0.268 75 G HA3 0.561 4.520 3.960 -0.001 0.000 0.268 75 G C -0.092 174.827 174.900 0.032 0.000 1.213 75 G CA -0.543 44.641 45.100 0.140 0.000 0.926 75 G HN 0.349 nan 8.290 nan 0.000 0.523 76 R N -0.220 120.289 120.500 0.015 0.000 2.483 76 R HA 0.474 4.814 4.340 -0.001 0.000 0.303 76 R C -0.106 176.144 176.300 -0.084 0.000 0.987 76 R CA -0.715 55.368 56.100 -0.027 0.000 0.881 76 R CB 1.416 31.704 30.300 -0.019 0.000 1.177 76 R HN 0.673 nan 8.270 nan 0.000 0.451 77 A N 4.592 127.337 122.820 -0.125 0.000 2.520 77 A HA 0.326 4.646 4.320 -0.001 0.000 0.245 77 A C -0.121 177.237 177.584 -0.377 0.000 1.072 77 A CA 0.255 52.103 52.037 -0.315 0.000 0.761 77 A CB 0.169 18.967 19.000 -0.337 0.000 1.004 77 A HN 0.630 nan 8.150 nan 0.000 0.499 78 L N 2.700 123.624 121.223 -0.497 0.000 2.406 78 L HA 0.489 4.828 4.340 -0.001 0.000 0.272 78 L C -1.278 175.322 176.870 -0.450 0.000 0.980 78 L CA -0.321 54.315 54.840 -0.341 0.000 0.831 78 L CB 1.665 43.629 42.059 -0.159 0.000 1.253 78 L HN 0.676 nan 8.230 nan 0.000 0.406 79 F N 1.826 121.767 119.950 -0.015 0.000 2.422 79 F HA 0.544 5.071 4.527 -0.001 0.000 0.333 79 F C 0.443 176.229 175.800 -0.023 0.000 1.095 79 F CA -0.498 57.485 58.000 -0.027 0.000 1.038 79 F CB 1.508 40.485 39.000 -0.038 0.000 1.156 79 F HN 0.363 nan 8.300 nan 0.000 0.483 80 Q N 0.759 120.654 119.800 0.158 0.000 2.445 80 Q HA 0.301 4.640 4.340 -0.001 0.000 0.281 80 Q C -1.160 174.883 176.000 0.072 0.000 1.101 80 Q CA -1.059 54.795 55.803 0.085 0.000 0.833 80 Q CB 1.472 30.239 28.738 0.049 0.000 1.416 80 Q HN 0.491 nan 8.270 nan 0.000 0.451 81 D N 0.980 121.407 120.400 0.044 0.000 2.506 81 D HA 0.076 4.715 4.640 -0.001 0.000 0.234 81 D C -0.097 176.224 176.300 0.035 0.000 1.143 81 D CA 0.633 54.650 54.000 0.029 0.000 0.871 81 D CB 0.411 41.228 40.800 0.028 0.000 1.190 81 D HN 0.264 nan 8.370 nan 0.000 0.459 82 I N 1.386 121.968 120.570 0.020 0.000 2.304 82 I HA 0.032 4.201 4.170 -0.001 0.000 0.291 82 I C 0.651 176.838 176.117 0.116 0.000 1.018 82 I CA -0.748 60.578 61.300 0.044 0.000 1.260 82 I CB 0.931 38.910 38.000 -0.035 0.000 1.390 82 I HN -0.040 nan 8.210 nan 0.000 0.475 83 K N 7.233 127.708 120.400 0.125 0.000 2.436 83 K HA 0.108 4.427 4.320 -0.001 0.000 0.275 83 K C 0.190 176.917 176.600 0.212 0.000 0.999 83 K CA -0.472 55.894 56.287 0.130 0.000 0.980 83 K CB 0.457 33.005 32.500 0.079 0.000 0.919 83 K HN 0.737 nan 8.250 nan 0.000 0.484 84 K N 3.447 123.943 120.400 0.160 0.000 2.336 84 K HA 0.234 4.554 4.320 -0.001 0.000 0.262 84 K C -2.162 174.395 176.600 -0.072 0.000 0.992 84 K CA -1.150 55.159 56.287 0.037 0.000 0.927 84 K CB -0.121 32.377 32.500 -0.004 0.000 0.956 84 K HN 0.312 nan 8.250 nan 0.000 0.495 85 P HA -0.016 nan 4.420 nan 0.000 0.270 85 P C -0.159 177.100 177.300 -0.068 0.000 1.223 85 P CA -0.172 62.890 63.100 -0.063 0.000 0.785 85 P CB 0.754 32.468 31.700 0.022 0.000 0.923 86 A N 1.186 123.995 122.820 -0.020 0.000 2.066 86 A HA -0.055 4.265 4.320 -0.001 0.000 0.218 86 A C 0.579 177.967 177.584 -0.326 0.000 1.157 86 A CA 1.269 53.236 52.037 -0.118 0.000 0.670 86 A CB -0.428 18.549 19.000 -0.038 0.000 0.804 86 A HN 0.637 nan 8.150 nan 0.000 0.453 87 E N -1.063 118.730 120.200 -0.678 0.000 2.312 87 E HA 0.315 4.665 4.350 -0.001 0.000 0.267 87 E C -0.893 175.154 176.600 -0.922 0.000 0.894 87 E CA -0.708 55.095 56.400 -0.995 0.000 0.773 87 E CB 1.463 30.180 29.700 -1.638 0.000 1.241 87 E HN 0.085 nan 8.360 nan 0.000 0.432 88 D N 0.858 120.867 120.400 -0.652 0.000 2.301 88 D HA 0.038 4.677 4.640 -0.001 0.000 0.206 88 D C -0.344 175.654 176.300 -0.504 0.000 0.979 88 D CA 0.950 54.693 54.000 -0.428 0.000 0.874 88 D CB 0.619 41.278 40.800 -0.234 0.000 0.968 88 D HN 0.359 nan 8.370 nan 0.000 0.510 89 E N -0.705 119.067 120.200 -0.712 0.000 2.256 89 E HA 0.231 4.581 4.350 -0.001 0.000 0.268 89 E C -0.497 175.494 176.600 -1.015 0.000 0.877 89 E CA -0.535 55.438 56.400 -0.712 0.000 0.757 89 E CB 1.754 31.295 29.700 -0.266 0.000 1.183 89 E HN 0.041 nan 8.360 nan 0.000 0.418 90 W N 2.089 122.647 121.300 -1.237 0.000 3.132 90 W HA 0.304 4.964 4.660 -0.001 0.000 0.364 90 W C 1.109 177.388 176.519 -0.400 0.000 1.129 90 W CA 0.311 57.201 57.345 -0.759 0.000 1.815 90 W CB 0.860 29.885 29.460 -0.725 0.000 1.099 90 W HN 0.961 nan 8.180 nan 0.000 0.605 91 G N 1.491 110.203 108.800 -0.146 0.000 2.528 91 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.262 91 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.262 91 G C 0.237 175.301 174.900 0.273 0.000 1.200 91 G CA -0.269 44.894 45.100 0.106 0.000 0.951 91 G HN 0.071 nan 8.290 nan 0.000 0.566 92 K N -0.160 120.398 120.400 0.263 0.000 2.109 92 K HA 0.517 4.837 4.320 -0.001 0.000 0.243 92 K C 1.829 178.692 176.600 0.439 0.000 1.006 92 K CA -0.005 56.476 56.287 0.323 0.000 0.917 92 K CB 0.537 33.161 32.500 0.207 0.000 1.081 92 K HN 0.503 nan 8.250 nan 0.000 0.468 93 T N 1.992 116.802 114.554 0.428 0.000 2.653 93 T HA -0.128 4.222 4.350 -0.001 0.000 0.268 93 T C -1.155 173.680 174.700 0.226 0.000 1.035 93 T CA 1.633 63.917 62.100 0.307 0.000 1.154 93 T CB -0.985 67.925 68.868 0.071 0.000 0.862 93 T HN 0.489 nan 8.240 nan 0.000 0.441 94 P HA -0.031 nan 4.420 nan 0.000 0.217 94 P C 1.148 178.554 177.300 0.176 0.000 1.150 94 P CA 1.016 64.207 63.100 0.152 0.000 0.832 94 P CB -0.112 31.670 31.700 0.137 0.000 0.787 95 D N -0.062 120.457 120.400 0.197 0.000 2.104 95 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 95 D C 2.005 178.441 176.300 0.227 0.000 0.994 95 D CA 1.717 55.830 54.000 0.188 0.000 0.830 95 D CB -0.702 40.203 40.800 0.176 0.000 0.959 95 D HN 0.094 nan 8.370 nan 0.000 0.452 96 A N 1.050 124.057 122.820 0.312 0.000 1.877 96 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 96 A C 2.187 179.925 177.584 0.256 0.000 1.186 96 A CA 1.797 54.009 52.037 0.291 0.000 0.620 96 A CB -0.531 18.811 19.000 0.569 0.000 0.822 96 A HN 0.130 nan 8.150 nan 0.000 0.443 97 M N -0.179 119.612 119.600 0.318 0.000 2.229 97 M HA -0.056 4.423 4.480 -0.001 0.000 0.264 97 M C 1.788 178.219 176.300 0.219 0.000 1.063 97 M CA 1.667 57.152 55.300 0.308 0.000 1.114 97 M CB -0.389 32.314 32.600 0.172 0.000 1.387 97 M HN 0.376 nan 8.290 nan 0.000 0.420 98 K N -0.665 119.836 120.400 0.168 0.000 2.057 98 K HA -0.041 4.278 4.320 -0.001 0.000 0.206 98 K C 1.984 178.652 176.600 0.114 0.000 1.050 98 K CA 1.288 57.652 56.287 0.127 0.000 0.935 98 K CB -0.360 32.205 32.500 0.108 0.000 0.715 98 K HN 0.422 nan 8.250 nan 0.000 0.439 99 A N 1.579 124.469 122.820 0.116 0.000 1.902 99 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 99 A C 2.378 179.973 177.584 0.019 0.000 1.181 99 A CA 1.889 53.973 52.037 0.078 0.000 0.623 99 A CB -0.712 18.359 19.000 0.119 0.000 0.818 99 A HN 0.333 nan 8.150 nan 0.000 0.443 100 A N -0.847 122.008 122.820 0.058 0.000 1.902 100 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 100 A C 2.295 179.990 177.584 0.184 0.000 1.181 100 A CA 1.958 54.093 52.037 0.162 0.000 0.623 100 A CB -0.495 18.809 19.000 0.506 0.000 0.818 100 A HN 0.582 nan 8.150 nan 0.000 0.443 101 M N -0.703 119.000 119.600 0.172 0.000 2.254 101 M HA -0.026 4.453 4.480 -0.001 0.000 0.265 101 M C 2.215 178.569 176.300 0.091 0.000 1.066 101 M CA 1.231 56.614 55.300 0.138 0.000 1.123 101 M CB -0.169 32.504 32.600 0.121 0.000 1.388 101 M HN 0.443 nan 8.290 nan 0.000 0.425 102 A N 0.407 123.270 122.820 0.072 0.000 1.902 102 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 102 A C 1.951 179.553 177.584 0.030 0.000 1.181 102 A CA 1.503 53.568 52.037 0.047 0.000 0.623 102 A CB -0.948 18.077 19.000 0.043 0.000 0.818 102 A HN 0.553 nan 8.150 nan 0.000 0.443 103 L N -0.119 121.110 121.223 0.010 0.000 2.017 103 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 103 L C 2.129 179.004 176.870 0.008 0.000 1.073 103 L CA 2.365 57.187 54.840 -0.030 0.000 0.745 103 L CB -0.690 41.287 42.059 -0.137 0.000 0.894 103 L HN 0.354 nan 8.230 nan 0.000 0.432 104 E N 0.056 120.296 120.200 0.066 0.000 2.106 104 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 104 E C 2.194 178.832 176.600 0.063 0.000 0.984 104 E CA 1.053 57.502 56.400 0.082 0.000 0.806 104 E CB -0.205 29.568 29.700 0.122 0.000 0.750 104 E HN 0.571 nan 8.360 nan 0.000 0.458 105 K N 0.818 121.252 120.400 0.058 0.000 2.097 105 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 105 K C 2.212 178.838 176.600 0.043 0.000 1.049 105 K CA 1.030 57.347 56.287 0.050 0.000 0.933 105 K CB -0.059 32.469 32.500 0.045 0.000 0.717 105 K HN -0.029 nan 8.250 nan 0.000 0.442 106 K N 1.359 121.777 120.400 0.031 0.000 2.026 106 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 106 K C 2.074 178.693 176.600 0.031 0.000 1.048 106 K CA 1.060 57.362 56.287 0.025 0.000 0.929 106 K CB -0.037 32.469 32.500 0.009 0.000 0.713 106 K HN 0.050 nan 8.250 nan 0.000 0.439 107 L N 0.956 122.189 121.223 0.017 0.000 2.046 107 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 107 L C 2.407 179.340 176.870 0.105 0.000 1.077 107 L CA 1.241 56.096 54.840 0.026 0.000 0.747 107 L CB -0.633 41.380 42.059 -0.076 0.000 0.896 107 L HN 0.323 nan 8.230 nan 0.000 0.432 108 N N -0.058 118.699 118.700 0.095 0.000 2.120 108 N HA -0.238 4.501 4.740 -0.001 0.000 0.188 108 N C 1.871 177.433 175.510 0.087 0.000 1.024 108 N CA 1.236 54.349 53.050 0.104 0.000 0.852 108 N CB -0.027 38.510 38.487 0.083 0.000 1.003 108 N HN 0.145 nan 8.380 nan 0.000 0.424 109 Q N 0.203 120.045 119.800 0.069 0.000 2.084 109 Q HA 0.086 4.425 4.340 -0.001 0.000 0.202 109 Q C 1.842 177.884 176.000 0.068 0.000 0.978 109 Q CA 1.847 57.687 55.803 0.061 0.000 0.844 109 Q CB -0.710 28.056 28.738 0.047 0.000 0.898 109 Q HN 0.417 nan 8.270 nan 0.000 0.426 110 A N -0.047 122.819 122.820 0.076 0.000 1.902 110 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 110 A C 2.118 179.757 177.584 0.091 0.000 1.181 110 A CA 1.431 53.518 52.037 0.083 0.000 0.623 110 A CB -0.784 18.276 19.000 0.100 0.000 0.818 110 A HN 0.442 nan 8.150 nan 0.000 0.443 111 L N -0.667 120.622 121.223 0.111 0.000 2.017 111 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 111 L C 2.598 179.534 176.870 0.109 0.000 1.073 111 L CA 1.252 56.150 54.840 0.096 0.000 0.745 111 L CB -0.575 41.558 42.059 0.123 0.000 0.894 111 L HN 0.376 nan 8.230 nan 0.000 0.432 112 L N -0.568 120.717 121.223 0.103 0.000 2.046 112 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 112 L C 2.256 179.203 176.870 0.128 0.000 1.077 112 L CA 1.103 56.012 54.840 0.114 0.000 0.747 112 L CB -0.665 41.441 42.059 0.078 0.000 0.896 112 L HN 0.299 nan 8.230 nan 0.000 0.432 113 D N -0.057 120.396 120.400 0.088 0.000 2.117 113 D HA -0.174 4.465 4.640 -0.001 0.000 0.197 113 D C 2.043 178.376 176.300 0.055 0.000 0.987 113 D CA 0.997 55.035 54.000 0.064 0.000 0.829 113 D CB -0.161 40.667 40.800 0.047 0.000 0.961 113 D HN 0.125 nan 8.370 nan 0.000 0.460 114 L N 0.590 121.851 121.223 0.064 0.000 2.056 114 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 114 L C 2.203 179.105 176.870 0.054 0.000 1.078 114 L CA 1.765 56.633 54.840 0.046 0.000 0.749 114 L CB -0.738 41.347 42.059 0.043 0.000 0.901 114 L HN 0.178 nan 8.230 nan 0.000 0.433 115 H N -0.281 118.809 119.070 0.034 0.000 2.319 115 H HA -0.154 4.401 4.556 -0.001 0.000 0.299 115 H C 1.891 177.238 175.328 0.032 0.000 1.092 115 H CA 1.679 57.751 56.048 0.041 0.000 1.302 115 H CB 0.178 29.966 29.762 0.042 0.000 1.373 115 H HN 0.458 nan 8.280 nan 0.000 0.497 116 A N 1.337 124.125 122.820 -0.053 0.000 1.908 116 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 116 A C 2.594 180.108 177.584 -0.117 0.000 1.181 116 A CA 1.461 53.449 52.037 -0.082 0.000 0.627 116 A CB -0.897 18.123 19.000 0.033 0.000 0.818 116 A HN 0.448 nan 8.150 nan 0.000 0.445 117 L N 0.052 121.229 121.223 -0.077 0.000 2.017 117 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 117 L C 2.424 179.237 176.870 -0.095 0.000 1.073 117 L CA 2.426 57.224 54.840 -0.070 0.000 0.745 117 L CB -1.009 41.020 42.059 -0.049 0.000 0.894 117 L HN 0.301 nan 8.230 nan 0.000 0.432 118 G N -1.951 106.779 108.800 -0.116 0.000 2.418 118 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.217 118 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.217 118 G C 1.711 176.533 174.900 -0.130 0.000 1.158 118 G CA 0.887 45.926 45.100 -0.101 0.000 0.771 118 G HN 0.461 nan 8.290 nan 0.000 0.545 119 S N 0.664 116.216 115.700 -0.247 0.000 2.370 119 S HA -0.031 4.438 4.470 -0.001 0.000 0.226 119 S C 2.747 177.291 174.600 -0.093 0.000 1.033 119 S CA 1.682 59.766 58.200 -0.193 0.000 1.011 119 S CB -0.461 62.569 63.200 -0.283 0.000 0.852 119 S HN 0.554 nan 8.310 nan 0.000 0.457 120 A N 1.559 124.328 122.820 -0.086 0.000 1.933 120 A HA -0.023 4.297 4.320 -0.001 0.000 0.218 120 A C 1.954 179.512 177.584 -0.043 0.000 1.175 120 A CA 1.066 53.072 52.037 -0.052 0.000 0.628 120 A CB -0.339 18.632 19.000 -0.047 0.000 0.814 120 A HN 0.433 nan 8.150 nan 0.000 0.444 121 R N 0.279 120.748 120.500 -0.051 0.000 2.356 121 R HA 0.057 4.397 4.340 -0.001 0.000 0.234 121 R C 0.353 176.641 176.300 -0.021 0.000 0.929 121 R CA 0.862 56.938 56.100 -0.039 0.000 1.084 121 R CB -1.408 28.860 30.300 -0.053 0.000 1.105 121 R HN 0.755 nan 8.270 nan 0.000 0.515 122 T N -0.637 113.905 114.554 -0.020 0.000 3.506 122 T HA -0.208 4.141 4.350 -0.001 0.000 0.407 122 T C -0.356 174.356 174.700 0.020 0.000 0.766 122 T CA 0.726 62.825 62.100 -0.002 0.000 2.070 122 T CB -1.484 67.386 68.868 0.004 0.000 1.712 122 T HN 0.193 nan 8.240 nan 0.000 0.692 123 D N 2.067 122.482 120.400 0.025 0.000 2.458 123 D HA 0.328 4.968 4.640 -0.001 0.000 0.258 123 D C -0.797 175.560 176.300 0.095 0.000 1.134 123 D CA -2.384 51.660 54.000 0.073 0.000 0.915 123 D CB 1.529 42.381 40.800 0.086 0.000 1.028 123 D HN 0.264 nan 8.370 nan 0.000 0.508 124 P HA -0.133 nan 4.420 nan 0.000 0.225 124 P C 1.357 178.738 177.300 0.134 0.000 1.156 124 P CA 0.587 63.749 63.100 0.103 0.000 0.787 124 P CB 0.320 32.071 31.700 0.085 0.000 0.802 125 H N 0.560 119.677 119.070 0.079 0.000 2.321 125 H HA -0.096 4.459 4.556 -0.001 0.000 0.300 125 H C 1.892 177.306 175.328 0.143 0.000 1.087 125 H CA 1.202 57.303 56.048 0.089 0.000 1.319 125 H CB -0.481 29.308 29.762 0.046 0.000 1.379 125 H HN -0.039 nan 8.280 nan 0.000 0.501 126 L N 0.793 122.158 121.223 0.237 0.000 2.046 126 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 126 L C 3.135 180.144 176.870 0.232 0.000 1.077 126 L CA 1.861 56.841 54.840 0.233 0.000 0.747 126 L CB -1.280 40.903 42.059 0.207 0.000 0.896 126 L HN 0.418 nan 8.230 nan 0.000 0.432 127 C N -0.044 119.365 119.300 0.182 0.000 2.413 127 C HA -0.228 4.232 4.460 -0.001 0.000 0.277 127 C C 2.673 177.759 174.990 0.160 0.000 1.228 127 C CA 1.531 60.686 59.018 0.228 0.000 1.731 127 C CB -1.107 26.756 27.740 0.206 0.000 2.042 127 C HN 0.806 nan 8.230 nan 0.000 0.468 128 D N -1.147 119.303 120.400 0.083 0.000 2.123 128 D HA -0.209 4.430 4.640 -0.001 0.000 0.196 128 D C 1.962 178.273 176.300 0.018 0.000 0.992 128 D CA 1.712 55.720 54.000 0.013 0.000 0.833 128 D CB -0.517 40.259 40.800 -0.040 0.000 0.954 128 D HN 0.600 nan 8.370 nan 0.000 0.455 129 F N 0.709 120.601 119.950 -0.097 0.000 2.069 129 F HA -0.119 4.408 4.527 -0.001 0.000 0.298 129 F C 1.923 177.826 175.800 0.172 0.000 1.113 129 F CA 1.425 59.440 58.000 0.026 0.000 1.214 129 F CB -0.346 38.668 39.000 0.023 0.000 0.978 129 F HN 0.006 nan 8.300 nan 0.000 0.474 130 L N 0.062 121.382 121.223 0.163 0.000 2.046 130 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 130 L C 2.432 179.336 176.870 0.057 0.000 1.077 130 L CA 1.780 56.685 54.840 0.108 0.000 0.747 130 L CB -0.854 41.310 42.059 0.175 0.000 0.896 130 L HN 0.190 nan 8.230 nan 0.000 0.432 131 E N -0.519 119.689 120.200 0.012 0.000 2.077 131 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 131 E C 2.116 178.650 176.600 -0.110 0.000 0.989 131 E CA 1.765 58.139 56.400 -0.042 0.000 0.800 131 E CB -0.083 29.590 29.700 -0.044 0.000 0.746 131 E HN 0.445 nan 8.360 nan 0.000 0.452 132 T N -0.182 114.251 114.554 -0.201 0.000 2.812 132 T HA -0.085 4.264 4.350 -0.001 0.000 0.264 132 T C 1.381 175.785 174.700 -0.493 0.000 1.042 132 T CA 1.004 62.871 62.100 -0.388 0.000 1.140 132 T CB -0.051 68.474 68.868 -0.572 0.000 0.870 132 T HN 0.241 nan 8.240 nan 0.000 0.445 133 H N -1.608 117.301 119.070 -0.268 0.000 2.885 133 H HA 0.342 4.897 4.556 -0.001 0.000 0.260 133 H C 0.964 175.915 175.328 -0.629 0.000 0.985 133 H CA 0.242 56.010 56.048 -0.467 0.000 1.210 133 H CB 0.488 29.844 29.762 -0.676 0.000 1.466 133 H HN 0.358 nan 8.280 nan 0.000 0.493 134 F N -0.432 119.447 119.950 -0.117 0.000 2.463 134 F HA 0.129 4.655 4.527 -0.001 0.000 0.271 134 F C 2.236 178.028 175.800 -0.013 0.000 0.888 134 F CA -0.059 57.913 58.000 -0.048 0.000 1.149 134 F CB -0.164 38.809 39.000 -0.045 0.000 1.071 134 F HN -0.144 nan 8.300 nan 0.000 0.802 135 L N 0.340 121.653 121.223 0.151 0.000 1.989 135 L HA -0.247 4.092 4.340 -0.001 0.000 0.211 135 L C 1.995 178.887 176.870 0.036 0.000 1.071 135 L CA 2.159 57.045 54.840 0.078 0.000 0.749 135 L CB -0.646 41.423 42.059 0.017 0.000 0.890 135 L HN 0.175 nan 8.230 nan 0.000 0.431 136 D N -0.463 119.937 120.400 -0.001 0.000 2.178 136 D HA -0.168 4.472 4.640 -0.001 0.000 0.202 136 D C 2.122 178.414 176.300 -0.013 0.000 0.974 136 D CA 0.744 54.734 54.000 -0.015 0.000 0.841 136 D CB 0.153 40.931 40.800 -0.037 0.000 0.953 136 D HN 0.149 nan 8.370 nan 0.000 0.478 137 E N 0.577 120.764 120.200 -0.022 0.000 2.085 137 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 137 E C 2.021 178.630 176.600 0.015 0.000 0.994 137 E CA 0.840 57.225 56.400 -0.026 0.000 0.801 137 E CB -0.198 29.459 29.700 -0.071 0.000 0.743 137 E HN 0.424 nan 8.360 nan 0.000 0.453 138 E N 0.491 120.726 120.200 0.059 0.000 2.051 138 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 138 E C 2.373 179.005 176.600 0.052 0.000 0.991 138 E CA 0.466 56.915 56.400 0.081 0.000 0.799 138 E CB -0.389 29.385 29.700 0.123 0.000 0.748 138 E HN 0.065 nan 8.360 nan 0.000 0.449 139 V N 1.618 121.554 119.914 0.036 0.000 2.332 139 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 139 V C 2.305 178.407 176.094 0.014 0.000 1.055 139 V CA 1.894 64.207 62.300 0.022 0.000 1.038 139 V CB -0.340 31.489 31.823 0.010 0.000 0.651 139 V HN 0.246 nan 8.190 nan 0.000 0.450 140 K N -0.638 119.765 120.400 0.005 0.000 2.057 140 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 140 K C 2.088 178.691 176.600 0.006 0.000 1.049 140 K CA 1.442 57.727 56.287 -0.004 0.000 0.931 140 K CB -0.379 32.112 32.500 -0.015 0.000 0.714 140 K HN 0.271 nan 8.250 nan 0.000 0.440 141 L N 1.610 122.844 121.223 0.018 0.000 2.027 141 L HA -0.112 4.228 4.340 -0.001 0.000 0.206 141 L C 1.928 178.837 176.870 0.065 0.000 1.074 141 L CA 1.495 56.358 54.840 0.038 0.000 0.745 141 L CB -0.277 41.799 42.059 0.028 0.000 0.898 141 L HN 0.129 nan 8.230 nan 0.000 0.433 142 I N -0.455 120.151 120.570 0.059 0.000 2.286 142 I HA -0.304 3.865 4.170 -0.001 0.000 0.248 142 I C 2.468 178.610 176.117 0.042 0.000 1.115 142 I CA 1.386 62.725 61.300 0.065 0.000 1.392 142 I CB -0.366 37.669 38.000 0.057 0.000 1.065 142 I HN 0.262 nan 8.210 nan 0.000 0.418 143 K N 1.760 122.171 120.400 0.018 0.000 2.057 143 K HA -0.233 4.086 4.320 -0.001 0.000 0.207 143 K C 2.046 178.625 176.600 -0.035 0.000 1.049 143 K CA 1.713 57.996 56.287 -0.007 0.000 0.931 143 K CB -0.262 32.229 32.500 -0.016 0.000 0.714 143 K HN 0.097 nan 8.250 nan 0.000 0.440 144 K N -0.206 120.174 120.400 -0.033 0.000 2.063 144 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 144 K C 2.083 178.613 176.600 -0.117 0.000 1.048 144 K CA 1.854 58.078 56.287 -0.106 0.000 0.928 144 K CB -0.112 32.379 32.500 -0.015 0.000 0.713 144 K HN 0.185 nan 8.250 nan 0.000 0.442 145 M N -0.329 119.317 119.600 0.077 0.000 2.132 145 M HA -0.081 4.399 4.480 -0.001 0.000 0.263 145 M C 2.258 178.610 176.300 0.087 0.000 1.065 145 M CA 1.667 57.067 55.300 0.168 0.000 1.122 145 M CB -0.429 32.300 32.600 0.214 0.000 1.365 145 M HN 0.393 nan 8.290 nan 0.000 0.411 146 G N 0.536 109.358 108.800 0.038 0.000 2.459 146 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 146 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 146 G C 0.954 175.847 174.900 -0.012 0.000 1.183 146 G CA 1.323 46.433 45.100 0.017 0.000 0.776 146 G HN 0.341 nan 8.290 nan 0.000 0.552 147 D N 0.061 120.419 120.400 -0.069 0.000 2.116 147 D HA -0.102 4.537 4.640 -0.001 0.000 0.193 147 D C 2.244 178.490 176.300 -0.090 0.000 0.998 147 D CA 0.954 54.889 54.000 -0.109 0.000 0.836 147 D CB -0.447 40.238 40.800 -0.191 0.000 0.951 147 D HN 0.309 nan 8.370 nan 0.000 0.449 148 H N 0.194 119.229 119.070 -0.059 0.000 2.319 148 H HA -0.036 4.519 4.556 -0.001 0.000 0.299 148 H C 2.480 177.777 175.328 -0.051 0.000 1.092 148 H CA 0.688 56.676 56.048 -0.100 0.000 1.302 148 H CB -0.617 29.029 29.762 -0.194 0.000 1.373 148 H HN 0.181 nan 8.280 nan 0.000 0.497 149 L N -0.020 121.270 121.223 0.110 0.000 2.042 149 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 149 L C 2.578 179.495 176.870 0.078 0.000 1.076 149 L CA 1.489 56.379 54.840 0.084 0.000 0.749 149 L CB -0.552 41.547 42.059 0.067 0.000 0.893 149 L HN 0.241 nan 8.230 nan 0.000 0.432 150 T N -0.589 113.995 114.554 0.050 0.000 2.746 150 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 150 T C 1.608 176.357 174.700 0.083 0.000 1.039 150 T CA 1.842 63.973 62.100 0.052 0.000 1.142 150 T CB -0.288 68.590 68.868 0.017 0.000 0.866 150 T HN 0.360 nan 8.240 nan 0.000 0.444 151 N N 0.646 119.381 118.700 0.059 0.000 2.216 151 N HA 0.105 4.844 4.740 -0.001 0.000 0.183 151 N C 1.755 177.298 175.510 0.055 0.000 1.017 151 N CA 0.608 53.688 53.050 0.050 0.000 0.861 151 N CB -0.305 38.204 38.487 0.037 0.000 0.986 151 N HN 0.255 nan 8.380 nan 0.000 0.428 152 L N -0.457 120.805 121.223 0.065 0.000 2.046 152 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 152 L C 2.172 179.092 176.870 0.083 0.000 1.077 152 L CA 1.271 56.144 54.840 0.055 0.000 0.747 152 L CB -0.445 41.646 42.059 0.053 0.000 0.896 152 L HN 0.329 nan 8.230 nan 0.000 0.432 153 H N 0.023 119.105 119.070 0.020 0.000 2.421 153 H HA -0.113 4.442 4.556 -0.001 0.000 0.298 153 H C 2.408 177.744 175.328 0.015 0.000 1.087 153 H CA 1.501 57.562 56.048 0.021 0.000 1.330 153 H CB 0.158 29.933 29.762 0.022 0.000 1.388 153 H HN 0.069 nan 8.280 nan 0.000 0.526 154 R N -0.567 119.957 120.500 0.041 0.000 2.115 154 R HA -0.028 4.311 4.340 -0.001 0.000 0.226 154 R C -0.047 176.226 176.300 -0.044 0.000 1.100 154 R CA 0.114 56.207 56.100 -0.011 0.000 0.980 154 R CB -0.099 30.215 30.300 0.024 0.000 0.875 154 R HN 0.142 nan 8.270 nan 0.000 0.445 155 L N 0.987 122.192 121.223 -0.030 0.000 2.601 155 L HA 0.036 4.375 4.340 -0.001 0.000 0.277 155 L C 0.795 177.633 176.870 -0.053 0.000 1.219 155 L CA 1.358 56.179 54.840 -0.031 0.000 0.915 155 L CB -0.122 41.928 42.059 -0.016 0.000 1.160 155 L HN 0.455 nan 8.230 nan 0.000 0.494 156 G N 2.076 110.850 108.800 -0.042 0.000 2.738 156 G HA2 0.385 4.344 3.960 -0.001 0.000 0.262 156 G HA3 0.385 4.344 3.960 -0.001 0.000 0.262 156 G C 0.032 174.895 174.900 -0.061 0.000 1.032 156 G CA -0.030 45.042 45.100 -0.047 0.000 1.278 156 G HN 1.318 nan 8.290 nan 0.000 0.537 157 G N 0.000 108.775 108.800 -0.041 0.000 5.446 157 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 157 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 157 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925