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 1vjx_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHXKVSDI LTVAIRLEEE GERFYRELSE HFNGEIKKTF LELADQERIH DATA SEQUENCE AEIFRKXSDQ ENWDEVDSYL AGYAFYEVFP DTSEILRRKD LTLKEVLDIA DATA SEQUENCE ISVEKDSIIL YYELKDGLVN SDAQKTVKKI IDQEKEHLRK LLEXKREST 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.206 175.328 -0.203 0.000 0.993 -3 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 -3 H CB 0.000 nan 29.762 nan 0.000 1.292 -2 H N -0.961 118.150 119.070 0.068 0.000 3.360 -2 H HA 0.118 4.674 4.556 -0.000 0.000 0.262 -2 H C -0.392 174.803 175.328 -0.221 0.000 1.149 -2 H CA 0.338 56.304 56.048 -0.136 0.000 1.181 -2 H CB 0.900 30.389 29.762 -0.455 0.000 1.564 -2 H HN 0.710 nan 8.280 nan 0.000 0.565 -1 H N 0.713 119.845 119.070 0.103 0.000 2.482 -1 H HA 0.204 4.760 4.556 -0.001 0.000 0.344 -1 H C 0.313 175.597 175.328 -0.073 0.000 1.151 -1 H CA -0.158 55.847 56.048 -0.072 0.000 1.300 -1 H CB 0.610 30.282 29.762 -0.150 0.000 1.494 -1 H HN 0.147 nan 8.280 nan 0.000 0.542 3 V N 0.916 120.753 119.914 -0.130 0.000 2.317 3 V HA -0.327 3.793 4.120 -0.001 0.000 0.251 3 V C 2.236 178.257 176.094 -0.122 0.000 1.065 3 V CA 2.813 65.046 62.300 -0.113 0.000 1.049 3 V CB -0.698 31.058 31.823 -0.112 0.000 0.651 3 V HN 0.967 nan 8.190 nan 0.000 0.450 4 S N -0.500 115.119 115.700 -0.134 0.000 2.402 4 S HA -0.210 4.260 4.470 -0.001 0.000 0.229 4 S C 1.613 176.152 174.600 -0.102 0.000 1.021 4 S CA 1.402 59.544 58.200 -0.097 0.000 0.974 4 S CB -0.499 62.656 63.200 -0.074 0.000 0.800 4 S HN 0.613 nan 8.310 nan 0.000 0.484 5 D N 1.861 122.190 120.400 -0.118 0.000 2.144 5 D HA 0.000 4.640 4.640 -0.001 0.000 0.199 5 D C 1.951 178.129 176.300 -0.204 0.000 0.984 5 D CA 0.845 54.761 54.000 -0.140 0.000 0.834 5 D CB -0.234 40.491 40.800 -0.125 0.000 0.955 5 D HN 0.360 nan 8.370 nan 0.000 0.465 6 I N 0.584 121.039 120.570 -0.193 0.000 2.286 6 I HA -0.125 4.045 4.170 -0.001 0.000 0.245 6 I C 2.549 178.520 176.117 -0.242 0.000 1.104 6 I CA 0.494 61.657 61.300 -0.228 0.000 1.397 6 I CB -0.852 37.050 38.000 -0.162 0.000 1.072 6 I HN 0.040 nan 8.210 nan 0.000 0.417 7 L N 0.459 121.555 121.223 -0.212 0.000 2.042 7 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 7 L C 2.594 179.342 176.870 -0.203 0.000 1.076 7 L CA 1.679 56.371 54.840 -0.248 0.000 0.749 7 L CB -0.785 41.189 42.059 -0.143 0.000 0.893 7 L HN 0.246 nan 8.230 nan 0.000 0.432 8 T N -0.924 113.540 114.554 -0.149 0.000 2.746 8 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 8 T C 1.952 176.568 174.700 -0.140 0.000 1.039 8 T CA 1.360 63.392 62.100 -0.113 0.000 1.142 8 T CB -0.217 68.590 68.868 -0.101 0.000 0.866 8 T HN 0.070 nan 8.240 nan 0.000 0.444 9 V N 1.569 121.350 119.914 -0.222 0.000 2.295 9 V HA -0.169 3.951 4.120 -0.001 0.000 0.246 9 V C 2.853 178.860 176.094 -0.145 0.000 1.049 9 V CA 1.762 63.907 62.300 -0.258 0.000 1.024 9 V CB -1.102 30.430 31.823 -0.486 0.000 0.648 9 V HN 0.538 nan 8.190 nan 0.000 0.447 10 A N -0.438 122.273 122.820 -0.182 0.000 1.969 10 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 10 A C 2.160 179.759 177.584 0.025 0.000 1.169 10 A CA 1.599 53.569 52.037 -0.112 0.000 0.635 10 A CB -0.497 18.130 19.000 -0.621 0.000 0.810 10 A HN 0.514 nan 8.150 nan 0.000 0.445 11 I N -0.950 119.605 120.570 -0.024 0.000 2.226 11 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 11 I C 2.760 178.948 176.117 0.119 0.000 1.100 11 I CA 1.396 62.773 61.300 0.128 0.000 1.374 11 I CB -0.260 37.784 38.000 0.073 0.000 1.057 11 I HN 0.274 nan 8.210 nan 0.000 0.413 12 R N 0.356 120.889 120.500 0.055 0.000 2.115 12 R HA -0.046 4.294 4.340 -0.001 0.000 0.226 12 R C 2.286 178.631 176.300 0.074 0.000 1.100 12 R CA 1.003 57.128 56.100 0.043 0.000 0.980 12 R CB -0.206 30.100 30.300 0.011 0.000 0.875 12 R HN 0.326 nan 8.270 nan 0.000 0.445 13 L N 0.648 121.959 121.223 0.147 0.000 2.046 13 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 13 L C 2.252 179.279 176.870 0.261 0.000 1.077 13 L CA 1.161 56.151 54.840 0.249 0.000 0.747 13 L CB -0.377 41.848 42.059 0.277 0.000 0.896 13 L HN 0.184 nan 8.230 nan 0.000 0.432 14 E N 0.276 120.659 120.200 0.304 0.000 2.072 14 E HA -0.186 4.163 4.350 -0.001 0.000 0.190 14 E C 2.032 178.717 176.600 0.142 0.000 0.982 14 E CA 0.994 57.564 56.400 0.283 0.000 0.803 14 E CB -0.058 29.839 29.700 0.328 0.000 0.755 14 E HN 0.567 nan 8.360 nan 0.000 0.453 15 E N 0.667 120.918 120.200 0.084 0.000 2.077 15 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 15 E C 1.992 178.533 176.600 -0.098 0.000 0.989 15 E CA 0.748 57.154 56.400 0.011 0.000 0.800 15 E CB 0.082 29.789 29.700 0.012 0.000 0.746 15 E HN 0.151 nan 8.360 nan 0.000 0.452 16 E N 0.020 120.086 120.200 -0.224 0.000 2.107 16 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 16 E C 2.201 178.287 176.600 -0.857 0.000 0.982 16 E CA 0.842 56.892 56.400 -0.585 0.000 0.809 16 E CB -0.301 28.929 29.700 -0.782 0.000 0.756 16 E HN 0.327 nan 8.360 nan 0.000 0.459 17 G N 1.559 110.029 108.800 -0.551 0.000 2.418 17 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.217 17 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.217 17 G C 1.495 176.372 174.900 -0.039 0.000 1.158 17 G CA 0.987 45.951 45.100 -0.227 0.000 0.771 17 G HN 0.369 nan 8.290 nan 0.000 0.545 18 E N 0.244 120.478 120.200 0.056 0.000 2.038 18 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 18 E C 2.565 179.205 176.600 0.067 0.000 1.000 18 E CA 0.959 57.431 56.400 0.119 0.000 0.803 18 E CB -0.198 29.546 29.700 0.074 0.000 0.750 18 E HN 0.383 nan 8.360 nan 0.000 0.448 19 R N -0.649 119.836 120.500 -0.026 0.000 2.073 19 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 19 R C 2.389 178.700 176.300 0.018 0.000 1.134 19 R CA 1.504 57.592 56.100 -0.019 0.000 0.952 19 R CB -0.537 29.722 30.300 -0.067 0.000 0.850 19 R HN 0.254 nan 8.270 nan 0.000 0.433 20 F N 0.689 120.500 119.950 -0.231 0.000 2.043 20 F HA -0.317 4.210 4.527 -0.001 0.000 0.297 20 F C 1.865 177.593 175.800 -0.121 0.000 1.118 20 F CA 1.660 59.542 58.000 -0.197 0.000 1.202 20 F CB -0.700 38.136 39.000 -0.273 0.000 0.965 20 F HN -0.004 nan 8.300 nan 0.000 0.482 21 Y N 0.241 120.544 120.300 0.005 0.000 2.224 21 Y HA -0.140 4.409 4.550 -0.001 0.000 0.289 21 Y C 2.765 178.615 175.900 -0.083 0.000 1.146 21 Y CA 1.610 59.642 58.100 -0.113 0.000 1.182 21 Y CB -1.104 37.425 38.460 0.115 0.000 0.983 21 Y HN 0.096 nan 8.280 nan 0.000 0.524 22 R N 0.864 121.439 120.500 0.125 0.000 2.070 22 R HA -0.186 4.154 4.340 -0.001 0.000 0.233 22 R C 1.882 178.202 176.300 0.034 0.000 1.137 22 R CA 1.976 58.126 56.100 0.083 0.000 0.945 22 R CB -0.250 30.089 30.300 0.065 0.000 0.845 22 R HN 0.395 nan 8.270 nan 0.000 0.430 23 E N 0.550 120.751 120.200 0.002 0.000 2.118 23 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 23 E C 2.124 178.739 176.600 0.026 0.000 0.992 23 E CA 1.311 57.717 56.400 0.010 0.000 0.804 23 E CB -0.097 29.620 29.700 0.028 0.000 0.741 23 E HN 0.371 nan 8.360 nan 0.000 0.458 24 L N 0.985 122.109 121.223 -0.166 0.000 2.131 24 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 24 L C 2.627 179.514 176.870 0.028 0.000 1.092 24 L CA 1.279 55.968 54.840 -0.251 0.000 0.759 24 L CB -0.545 40.949 42.059 -0.942 0.000 0.903 24 L HN 0.226 nan 8.230 nan 0.000 0.435 25 S N -0.901 114.836 115.700 0.062 0.000 2.469 25 S HA -0.185 4.284 4.470 -0.001 0.000 0.238 25 S C 1.518 176.213 174.600 0.157 0.000 0.998 25 S CA 0.965 59.315 58.200 0.250 0.000 0.957 25 S CB -0.280 63.051 63.200 0.219 0.000 0.764 25 S HN 0.495 nan 8.310 nan 0.000 0.514 26 E N 0.008 120.236 120.200 0.047 0.000 2.427 26 E HA 0.007 4.357 4.350 -0.001 0.000 0.196 26 E C 1.345 177.777 176.600 -0.280 0.000 1.028 26 E CA 0.573 56.904 56.400 -0.114 0.000 0.864 26 E CB -0.034 29.545 29.700 -0.202 0.000 0.813 26 E HN 0.724 nan 8.360 nan 0.000 0.514 27 H N -1.446 117.511 119.070 -0.187 0.000 2.575 27 H HA 0.156 4.711 4.556 -0.001 0.000 0.267 27 H C -0.124 174.667 175.328 -0.895 0.000 0.966 27 H CA 0.425 56.145 56.048 -0.546 0.000 1.165 27 H CB 0.540 29.868 29.762 -0.723 0.000 1.433 27 H HN 0.011 nan 8.280 nan 0.000 0.544 28 F N -0.900 119.138 119.950 0.147 0.000 2.675 28 F HA 0.290 4.816 4.527 -0.001 0.000 0.324 28 F C 0.935 176.797 175.800 0.103 0.000 1.106 28 F CA -0.909 57.184 58.000 0.154 0.000 0.970 28 F CB 1.130 40.292 39.000 0.269 0.000 1.385 28 F HN -0.270 nan 8.300 nan 0.000 0.489 29 N N -1.050 117.836 118.700 0.311 0.000 2.430 29 N HA 0.244 4.983 4.740 -0.001 0.000 0.235 29 N C 0.605 176.174 175.510 0.099 0.000 1.108 29 N CA 0.832 53.974 53.050 0.154 0.000 0.834 29 N CB 1.303 39.865 38.487 0.125 0.000 1.430 29 N HN 0.793 nan 8.380 nan 0.000 0.463 30 G N 0.618 109.467 108.800 0.081 0.000 3.244 30 G HA2 0.123 4.082 3.960 -0.001 0.000 0.197 30 G HA3 0.123 4.082 3.960 -0.001 0.000 0.197 30 G C 0.638 175.538 174.900 0.001 0.000 1.531 30 G CA 0.072 45.192 45.100 0.033 0.000 0.747 30 G HN -0.107 nan 8.290 nan 0.000 0.763 31 E N 0.338 120.523 120.200 -0.026 0.000 2.130 31 E HA -0.109 4.241 4.350 -0.001 0.000 0.196 31 E C 2.471 179.000 176.600 -0.117 0.000 0.998 31 E CA 0.774 57.135 56.400 -0.064 0.000 0.806 31 E CB -0.288 29.370 29.700 -0.070 0.000 0.738 31 E HN 0.480 nan 8.360 nan 0.000 0.459 32 I N 0.906 121.400 120.570 -0.126 0.000 2.163 32 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 32 I C 2.663 178.673 176.117 -0.179 0.000 1.085 32 I CA 1.263 62.413 61.300 -0.249 0.000 1.347 32 I CB -0.251 37.643 38.000 -0.176 0.000 1.044 32 I HN 0.064 nan 8.210 nan 0.000 0.408 33 K N 1.197 121.632 120.400 0.059 0.000 2.009 33 K HA -0.280 4.040 4.320 -0.001 0.000 0.210 33 K C 2.271 178.918 176.600 0.078 0.000 1.049 33 K CA 1.790 58.181 56.287 0.173 0.000 0.929 33 K CB -0.149 32.440 32.500 0.149 0.000 0.714 33 K HN 0.140 nan 8.250 nan 0.000 0.440 34 K N 0.004 120.404 120.400 0.001 0.000 2.103 34 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 34 K C 1.891 178.444 176.600 -0.078 0.000 1.048 34 K CA 1.890 58.160 56.287 -0.028 0.000 0.930 34 K CB -0.113 32.363 32.500 -0.040 0.000 0.716 34 K HN 0.127 nan 8.250 nan 0.000 0.444 35 T N 0.689 115.140 114.554 -0.173 0.000 2.643 35 T HA -0.105 4.245 4.350 -0.001 0.000 0.264 35 T C 1.473 176.029 174.700 -0.241 0.000 1.045 35 T CA 1.514 63.448 62.100 -0.277 0.000 1.155 35 T CB -0.303 68.298 68.868 -0.444 0.000 0.863 35 T HN 0.155 nan 8.240 nan 0.000 0.420 36 F N 1.164 121.042 119.950 -0.120 0.000 2.202 36 F HA 0.014 4.541 4.527 -0.001 0.000 0.301 36 F C 2.103 177.866 175.800 -0.063 0.000 1.082 36 F CA 0.548 58.484 58.000 -0.108 0.000 1.313 36 F CB -0.834 38.172 39.000 0.010 0.000 1.024 36 F HN 0.131 nan 8.300 nan 0.000 0.495 37 L N -0.800 120.503 121.223 0.133 0.000 2.109 37 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 37 L C 2.303 179.179 176.870 0.011 0.000 1.086 37 L CA 1.102 55.990 54.840 0.080 0.000 0.760 37 L CB -0.558 41.537 42.059 0.060 0.000 0.910 37 L HN 0.080 nan 8.230 nan 0.000 0.437 38 E N 0.253 120.423 120.200 -0.049 0.000 2.051 38 E HA -0.224 4.126 4.350 -0.001 0.000 0.192 38 E C 2.325 178.839 176.600 -0.143 0.000 0.991 38 E CA 1.179 57.524 56.400 -0.092 0.000 0.799 38 E CB -0.112 29.515 29.700 -0.121 0.000 0.748 38 E HN 0.381 nan 8.360 nan 0.000 0.449 39 L N 0.389 121.462 121.223 -0.250 0.000 2.043 39 L HA -0.252 4.088 4.340 -0.001 0.000 0.212 39 L C 2.566 179.388 176.870 -0.080 0.000 1.075 39 L CA 1.117 55.693 54.840 -0.441 0.000 0.752 39 L CB -0.582 40.968 42.059 -0.849 0.000 0.891 39 L HN 0.196 nan 8.230 nan 0.000 0.432 40 A N -0.134 122.735 122.820 0.082 0.000 1.877 40 A HA -0.289 4.031 4.320 -0.001 0.000 0.216 40 A C 1.967 179.602 177.584 0.086 0.000 1.186 40 A CA 2.204 54.354 52.037 0.188 0.000 0.620 40 A CB -0.670 18.435 19.000 0.175 0.000 0.822 40 A HN 0.408 nan 8.150 nan 0.000 0.443 41 D N -0.986 119.427 120.400 0.022 0.000 2.117 41 D HA -0.141 4.499 4.640 -0.001 0.000 0.197 41 D C 2.219 178.485 176.300 -0.056 0.000 0.987 41 D CA 1.470 55.463 54.000 -0.013 0.000 0.829 41 D CB -0.101 40.684 40.800 -0.025 0.000 0.961 41 D HN 0.595 nan 8.370 nan 0.000 0.460 42 Q N -0.129 119.626 119.800 -0.075 0.000 2.050 42 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 42 Q C 2.070 177.865 176.000 -0.340 0.000 0.980 42 Q CA 1.077 56.773 55.803 -0.180 0.000 0.840 42 Q CB -0.004 28.725 28.738 -0.015 0.000 0.898 42 Q HN 0.312 nan 8.270 nan 0.000 0.424 43 E N 0.607 120.801 120.200 -0.010 0.000 2.085 43 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 43 E C 1.873 178.496 176.600 0.038 0.000 0.994 43 E CA 0.842 57.311 56.400 0.115 0.000 0.801 43 E CB -0.249 29.635 29.700 0.307 0.000 0.743 43 E HN 0.293 nan 8.360 nan 0.000 0.453 44 R N 0.735 121.244 120.500 0.014 0.000 2.122 44 R HA -0.178 4.162 4.340 -0.001 0.000 0.236 44 R C 2.545 178.826 176.300 -0.032 0.000 1.129 44 R CA 1.790 57.891 56.100 0.002 0.000 0.925 44 R CB -0.503 29.795 30.300 -0.003 0.000 0.850 44 R HN 0.123 nan 8.270 nan 0.000 0.431 45 I N -0.255 120.257 120.570 -0.097 0.000 2.194 45 I HA -0.336 3.834 4.170 -0.001 0.000 0.246 45 I C 2.185 178.254 176.117 -0.081 0.000 1.093 45 I CA 1.830 63.068 61.300 -0.103 0.000 1.355 45 I CB -0.406 37.510 38.000 -0.140 0.000 1.046 45 I HN 0.424 nan 8.210 nan 0.000 0.413 46 H N -0.004 118.976 119.070 -0.150 0.000 2.319 46 H HA -0.159 4.396 4.556 -0.001 0.000 0.299 46 H C 2.384 177.507 175.328 -0.340 0.000 1.092 46 H CA 0.920 56.764 56.048 -0.340 0.000 1.302 46 H CB -0.049 29.524 29.762 -0.314 0.000 1.373 46 H HN 0.406 nan 8.280 nan 0.000 0.497 47 A N 1.246 124.093 122.820 0.045 0.000 1.902 47 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 47 A C 2.079 179.706 177.584 0.072 0.000 1.181 47 A CA 1.776 53.884 52.037 0.117 0.000 0.623 47 A CB -0.377 18.690 19.000 0.111 0.000 0.818 47 A HN 0.465 nan 8.150 nan 0.000 0.443 48 E N -0.610 119.600 120.200 0.017 0.000 2.204 48 E HA -0.140 4.210 4.350 -0.001 0.000 0.195 48 E C 1.770 178.366 176.600 -0.007 0.000 0.990 48 E CA 1.067 57.472 56.400 0.008 0.000 0.821 48 E CB -0.223 29.472 29.700 -0.009 0.000 0.750 48 E HN 0.728 nan 8.360 nan 0.000 0.477 49 I N -0.118 120.408 120.570 -0.073 0.000 2.277 49 I HA -0.192 3.977 4.170 -0.001 0.000 0.243 49 I C 1.713 177.816 176.117 -0.023 0.000 1.094 49 I CA 0.556 61.790 61.300 -0.109 0.000 1.393 49 I CB -0.064 37.794 38.000 -0.236 0.000 1.078 49 I HN 0.038 nan 8.210 nan 0.000 0.417 50 F N 1.363 121.303 119.950 -0.017 0.000 2.161 50 F HA -0.160 4.367 4.527 -0.001 0.000 0.300 50 F C 2.630 178.427 175.800 -0.005 0.000 1.089 50 F CA 1.231 59.218 58.000 -0.021 0.000 1.282 50 F CB -0.883 38.101 39.000 -0.026 0.000 1.010 50 F HN -0.034 nan 8.300 nan 0.000 0.485 51 R N 0.171 120.783 120.500 0.187 0.000 2.066 51 R HA -0.087 4.252 4.340 -0.001 0.000 0.232 51 R C 1.501 177.848 176.300 0.079 0.000 1.131 51 R CA 0.669 56.833 56.100 0.107 0.000 0.955 51 R CB -0.344 30.000 30.300 0.073 0.000 0.851 51 R HN 0.180 nan 8.270 nan 0.000 0.432 55 D N 1.565 121.999 120.400 0.056 0.000 2.137 55 D HA 0.126 4.765 4.640 -0.001 0.000 0.202 55 D C 1.912 178.242 176.300 0.050 0.000 0.970 55 D CA 1.493 55.521 54.000 0.048 0.000 0.837 55 D CB 0.019 40.840 40.800 0.035 0.000 0.981 55 D HN 0.653 nan 8.370 nan 0.000 0.475 56 Q N -0.556 119.274 119.800 0.050 0.000 2.378 56 Q HA 0.082 4.422 4.340 -0.001 0.000 0.216 56 Q C -0.059 175.972 176.000 0.052 0.000 0.892 56 Q CA -0.131 55.698 55.803 0.045 0.000 0.931 56 Q CB 0.775 29.534 28.738 0.034 0.000 1.086 56 Q HN 0.120 nan 8.270 nan 0.000 0.528 57 E N 2.337 122.571 120.200 0.057 0.000 2.413 57 E HA -0.048 4.302 4.350 -0.001 0.000 0.263 57 E C -0.118 176.527 176.600 0.074 0.000 1.015 57 E CA 0.018 56.451 56.400 0.054 0.000 0.916 57 E CB 0.255 29.979 29.700 0.041 0.000 0.947 57 E HN 0.239 nan 8.360 nan 0.000 0.440 58 N N 3.151 121.889 118.700 0.064 0.000 2.458 58 N HA -0.122 4.618 4.740 -0.001 0.000 0.258 58 N C 1.182 176.769 175.510 0.128 0.000 1.219 58 N CA -0.035 53.072 53.050 0.094 0.000 0.902 58 N CB 0.440 38.965 38.487 0.064 0.000 1.076 58 N HN 0.683 nan 8.380 nan 0.000 0.455 59 W N 4.402 125.691 121.300 -0.018 0.000 2.321 59 W HA -0.231 4.428 4.660 -0.000 0.000 0.306 59 W C 0.359 176.858 176.519 -0.034 0.000 1.217 59 W CA 1.357 58.686 57.345 -0.027 0.000 1.257 59 W CB 0.035 29.481 29.460 -0.023 0.000 1.145 59 W HN 0.588 nan 8.180 nan 0.000 0.509 60 D N 0.199 120.511 120.400 -0.147 0.000 2.144 60 D HA -0.219 4.421 4.640 -0.001 0.000 0.199 60 D C 1.926 178.083 176.300 -0.238 0.000 0.984 60 D CA 1.738 55.585 54.000 -0.255 0.000 0.834 60 D CB -0.521 40.232 40.800 -0.078 0.000 0.955 60 D HN 0.469 nan 8.370 nan 0.000 0.465 61 E N 0.510 120.624 120.200 -0.143 0.000 2.006 61 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 61 E C 2.130 178.620 176.600 -0.184 0.000 0.993 61 E CA 0.676 57.003 56.400 -0.122 0.000 0.808 61 E CB -0.030 29.637 29.700 -0.054 0.000 0.764 61 E HN -0.075 nan 8.360 nan 0.000 0.449 62 V N 1.458 121.263 119.914 -0.182 0.000 2.469 62 V HA -0.230 3.890 4.120 -0.001 0.000 0.251 62 V C 1.598 177.467 176.094 -0.374 0.000 1.064 62 V CA 2.304 64.485 62.300 -0.198 0.000 1.066 62 V CB -0.417 31.365 31.823 -0.069 0.000 0.667 62 V HN 0.342 nan 8.190 nan 0.000 0.461 63 D N -0.901 119.104 120.400 -0.660 0.000 2.328 63 D HA 0.041 4.681 4.640 -0.001 0.000 0.226 63 D C 0.879 176.803 176.300 -0.627 0.000 1.066 63 D CA 0.166 53.658 54.000 -0.846 0.000 0.861 63 D CB 0.043 39.934 40.800 -1.515 0.000 0.912 63 D HN 0.346 nan 8.370 nan 0.000 0.521 64 S N -0.214 115.221 115.700 -0.442 0.000 2.586 64 S HA 0.236 4.706 4.470 -0.001 0.000 0.274 64 S C -0.661 173.758 174.600 -0.300 0.000 1.281 64 S CA -0.517 57.486 58.200 -0.328 0.000 1.035 64 S CB 0.412 63.513 63.200 -0.165 0.000 0.962 64 S HN 0.081 nan 8.310 nan 0.000 0.512 65 Y N 2.214 122.484 120.300 -0.049 0.000 2.377 65 Y HA 0.259 4.809 4.550 -0.001 0.000 0.330 65 Y C 0.399 176.295 175.900 -0.006 0.000 1.108 65 Y CA -0.435 57.662 58.100 -0.005 0.000 1.308 65 Y CB 0.162 38.650 38.460 0.048 0.000 1.216 65 Y HN 0.392 nan 8.280 nan 0.000 0.518 66 L N 4.423 125.743 121.223 0.162 0.000 2.313 66 L HA 0.394 4.734 4.340 -0.001 0.000 0.282 66 L C 0.686 177.614 176.870 0.096 0.000 1.092 66 L CA -0.711 54.184 54.840 0.092 0.000 0.831 66 L CB 0.237 42.324 42.059 0.047 0.000 1.159 66 L HN 0.726 nan 8.230 nan 0.000 0.442 67 A N 3.191 126.056 122.820 0.075 0.000 2.466 67 A HA 0.551 4.871 4.320 -0.001 0.000 0.238 67 A C 0.965 178.570 177.584 0.034 0.000 1.074 67 A CA 0.641 52.707 52.037 0.049 0.000 0.774 67 A CB -0.020 19.008 19.000 0.046 0.000 1.015 67 A HN 1.049 nan 8.150 nan 0.000 0.498 68 G N -0.396 108.423 108.800 0.032 0.000 2.562 68 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.250 68 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.250 68 G C -0.167 174.734 174.900 0.002 0.000 1.269 68 G CA 0.490 45.627 45.100 0.061 0.000 0.919 68 G HN 2.120 nan 8.290 nan 0.000 0.574 69 Y N 1.789 121.992 120.300 -0.162 0.000 2.404 69 Y HA 0.607 5.157 4.550 -0.000 0.000 0.344 69 Y C 0.534 176.385 175.900 -0.081 0.000 0.970 69 Y CA -0.080 57.835 58.100 -0.308 0.000 1.180 69 Y CB 0.735 39.014 38.460 -0.302 0.000 1.138 69 Y HN 1.120 nan 8.280 nan 0.000 0.510 70 A N 7.883 130.452 122.820 -0.418 0.000 2.316 70 A HA 0.301 4.620 4.320 -0.001 0.000 0.311 70 A C -0.938 176.397 177.584 -0.414 0.000 1.339 70 A CA -0.515 51.371 52.037 -0.250 0.000 0.960 70 A CB -0.718 18.237 19.000 -0.075 0.000 1.152 70 A HN 0.791 nan 8.150 nan 0.000 0.547 71 F N 4.738 124.426 119.950 -0.437 0.000 2.484 71 F HA 0.525 5.052 4.527 -0.000 0.000 0.360 71 F C -0.325 175.490 175.800 0.026 0.000 1.101 71 F CA 0.173 57.987 58.000 -0.311 0.000 1.251 71 F CB 0.315 39.279 39.000 -0.059 0.000 1.132 71 F HN 0.647 nan 8.300 nan 0.000 0.570 72 Y N 2.428 122.080 120.300 -1.079 0.000 2.604 72 Y HA 0.536 5.086 4.550 -0.000 0.000 0.331 72 Y C -1.933 173.435 175.900 -0.886 0.000 1.158 72 Y CA -1.437 56.088 58.100 -0.958 0.000 1.056 72 Y CB 0.884 39.114 38.460 -0.383 0.000 1.330 72 Y HN 0.524 nan 8.280 nan 0.000 0.457 73 E N 2.721 122.604 120.200 -0.528 0.000 2.210 73 E HA 0.476 4.825 4.350 -0.001 0.000 0.266 73 E C -0.530 176.056 176.600 -0.022 0.000 0.883 73 E CA -1.158 55.088 56.400 -0.256 0.000 0.761 73 E CB 3.188 32.775 29.700 -0.188 0.000 1.156 73 E HN 0.794 nan 8.360 nan 0.000 0.412 74 V N 0.273 120.223 119.914 0.060 0.000 2.924 74 V HA 0.269 4.389 4.120 -0.001 0.000 0.305 74 V C 0.341 176.464 176.094 0.048 0.000 1.073 74 V CA -0.629 61.727 62.300 0.093 0.000 1.098 74 V CB 0.111 31.997 31.823 0.106 0.000 1.000 74 V HN 0.572 nan 8.190 nan 0.000 0.484 75 F N 4.730 124.653 119.950 -0.045 0.000 2.607 75 F HA 0.360 4.887 4.527 -0.000 0.000 0.374 75 F C -1.464 174.281 175.800 -0.093 0.000 1.104 75 F CA -0.847 57.097 58.000 -0.094 0.000 1.296 75 F CB 0.196 39.136 39.000 -0.101 0.000 1.085 75 F HN 0.521 nan 8.300 nan 0.000 0.584 76 P HA -0.036 nan 4.420 nan 0.000 0.269 76 P C -0.978 176.357 177.300 0.058 0.000 1.215 76 P CA -0.209 62.837 63.100 -0.090 0.000 0.780 76 P CB 0.431 32.000 31.700 -0.217 0.000 0.898 77 D N 0.819 121.243 120.400 0.039 0.000 2.371 77 D HA 0.053 4.693 4.640 -0.001 0.000 0.256 77 D C 0.533 176.870 176.300 0.062 0.000 1.193 77 D CA 0.309 54.346 54.000 0.060 0.000 0.881 77 D CB 0.434 41.258 40.800 0.040 0.000 1.143 77 D HN 0.358 nan 8.370 nan 0.000 0.473 78 T N -0.834 113.782 114.554 0.103 0.000 3.040 78 T HA 0.005 4.355 4.350 -0.001 0.000 0.266 78 T C 1.679 176.446 174.700 0.111 0.000 1.005 78 T CA 0.274 62.453 62.100 0.130 0.000 0.906 78 T CB -0.109 68.908 68.868 0.249 0.000 1.082 78 T HN 0.257 nan 8.240 nan 0.000 0.531 79 S N 1.715 117.466 115.700 0.085 0.000 2.419 79 S HA -0.143 4.326 4.470 -0.001 0.000 0.233 79 S C 1.761 176.398 174.600 0.061 0.000 1.016 79 S CA 0.721 58.964 58.200 0.071 0.000 0.974 79 S CB -0.305 62.927 63.200 0.054 0.000 0.786 79 S HN 0.400 nan 8.310 nan 0.000 0.492 80 E N 1.865 122.097 120.200 0.053 0.000 2.021 80 E HA 0.015 4.364 4.350 -0.001 0.000 0.189 80 E C 2.289 178.916 176.600 0.044 0.000 0.980 80 E CA 1.274 57.700 56.400 0.043 0.000 0.803 80 E CB -0.693 29.027 29.700 0.034 0.000 0.766 80 E HN 0.782 nan 8.360 nan 0.000 0.449 81 I N -0.525 120.070 120.570 0.042 0.000 2.208 81 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 81 I C 2.265 178.389 176.117 0.011 0.000 1.097 81 I CA 1.475 62.790 61.300 0.025 0.000 1.363 81 I CB -0.863 37.152 38.000 0.024 0.000 1.051 81 I HN -0.074 nan 8.210 nan 0.000 0.413 82 L N -0.011 121.233 121.223 0.035 0.000 2.549 82 L HA -0.044 4.295 4.340 -0.001 0.000 0.230 82 L C 2.647 179.630 176.870 0.188 0.000 1.162 82 L CA 0.855 55.743 54.840 0.081 0.000 0.834 82 L CB -0.656 41.477 42.059 0.122 0.000 0.947 82 L HN 0.304 nan 8.230 nan 0.000 0.452 83 R N -0.117 120.449 120.500 0.110 0.000 2.153 83 R HA 0.025 4.365 4.340 -0.001 0.000 0.218 83 R C 0.834 177.190 176.300 0.094 0.000 1.072 83 R CA 0.149 56.301 56.100 0.086 0.000 0.990 83 R CB 0.247 30.578 30.300 0.052 0.000 0.889 83 R HN 0.242 nan 8.270 nan 0.000 0.452 84 R N 0.311 120.875 120.500 0.107 0.000 2.694 84 R HA 0.022 4.361 4.340 -0.001 0.000 0.268 84 R C 0.617 176.989 176.300 0.120 0.000 1.061 84 R CA 0.510 56.659 56.100 0.082 0.000 1.133 84 R CB 0.545 30.873 30.300 0.046 0.000 1.020 84 R HN -0.010 nan 8.270 nan 0.000 0.475 85 K N 0.982 121.414 120.400 0.053 0.000 2.358 85 K HA 0.016 4.336 4.320 -0.001 0.000 0.200 85 K C -0.364 176.242 176.600 0.009 0.000 1.030 85 K CA 0.232 56.529 56.287 0.017 0.000 1.097 85 K CB 0.618 33.109 32.500 -0.015 0.000 0.862 85 K HN 0.561 nan 8.250 nan 0.000 0.534 86 D N 0.365 120.778 120.400 0.022 0.000 2.720 86 D HA 0.066 4.706 4.640 -0.001 0.000 0.285 86 D C -0.133 176.176 176.300 0.014 0.000 1.359 86 D CA -0.354 53.652 54.000 0.010 0.000 0.818 86 D CB -0.266 40.542 40.800 0.014 0.000 1.108 86 D HN -0.047 nan 8.370 nan 0.000 0.474 87 L N 1.412 122.634 121.223 -0.002 0.000 2.453 87 L HA 0.243 4.583 4.340 -0.001 0.000 0.272 87 L C 1.114 178.036 176.870 0.087 0.000 1.182 87 L CA -0.058 54.781 54.840 -0.001 0.000 0.858 87 L CB 0.790 42.773 42.059 -0.127 0.000 1.120 87 L HN 0.142 nan 8.230 nan 0.000 0.474 88 T N -0.155 114.493 114.554 0.157 0.000 2.913 88 T HA 0.200 4.550 4.350 -0.001 0.000 0.287 88 T C 0.856 175.776 174.700 0.368 0.000 1.008 88 T CA -0.844 61.399 62.100 0.238 0.000 1.067 88 T CB 1.599 70.552 68.868 0.141 0.000 0.996 88 T HN 0.469 nan 8.240 nan 0.000 0.513 89 L N 1.471 122.901 121.223 0.346 0.000 2.083 89 L HA 0.058 4.398 4.340 -0.001 0.000 0.209 89 L C 2.666 179.582 176.870 0.075 0.000 1.083 89 L CA 1.901 56.787 54.840 0.077 0.000 0.752 89 L CB -0.837 41.153 42.059 -0.115 0.000 0.899 89 L HN 0.938 nan 8.230 nan 0.000 0.433 90 K N -0.050 120.403 120.400 0.090 0.000 2.020 90 K HA -0.278 4.042 4.320 -0.001 0.000 0.212 90 K C 1.988 178.641 176.600 0.087 0.000 1.050 90 K CA 2.177 58.508 56.287 0.074 0.000 0.929 90 K CB -0.314 32.225 32.500 0.065 0.000 0.714 90 K HN 0.699 nan 8.250 nan 0.000 0.443 91 E N -0.026 120.232 120.200 0.097 0.000 2.106 91 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 91 E C 1.977 178.642 176.600 0.109 0.000 0.984 91 E CA 1.237 57.690 56.400 0.089 0.000 0.806 91 E CB -0.271 29.475 29.700 0.076 0.000 0.750 91 E HN 0.125 nan 8.360 nan 0.000 0.458 92 V N 1.617 121.608 119.914 0.129 0.000 2.307 92 V HA -0.215 3.905 4.120 -0.001 0.000 0.245 92 V C 2.464 178.671 176.094 0.188 0.000 1.045 92 V CA 1.452 63.835 62.300 0.139 0.000 1.024 92 V CB -0.359 31.538 31.823 0.123 0.000 0.651 92 V HN 0.317 nan 8.190 nan 0.000 0.449 93 L N -0.403 120.916 121.223 0.160 0.000 2.083 93 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 93 L C 2.378 179.347 176.870 0.165 0.000 1.083 93 L CA 1.567 56.517 54.840 0.184 0.000 0.752 93 L CB -0.747 41.385 42.059 0.122 0.000 0.899 93 L HN 0.367 nan 8.230 nan 0.000 0.433 94 D N 0.330 120.804 120.400 0.122 0.000 2.123 94 D HA -0.176 4.463 4.640 -0.001 0.000 0.196 94 D C 2.225 178.581 176.300 0.092 0.000 0.992 94 D CA 1.344 55.399 54.000 0.092 0.000 0.833 94 D CB -0.075 40.765 40.800 0.067 0.000 0.954 94 D HN 0.318 nan 8.370 nan 0.000 0.455 95 I N 1.050 121.690 120.570 0.116 0.000 2.202 95 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 95 I C 2.517 178.678 176.117 0.073 0.000 1.091 95 I CA 1.017 62.362 61.300 0.075 0.000 1.368 95 I CB -0.237 37.834 38.000 0.119 0.000 1.058 95 I HN -0.085 nan 8.210 nan 0.000 0.410 96 A N 1.000 123.987 122.820 0.278 0.000 1.908 96 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 96 A C 2.311 180.045 177.584 0.251 0.000 1.181 96 A CA 1.688 53.964 52.037 0.399 0.000 0.627 96 A CB -0.878 18.501 19.000 0.632 0.000 0.818 96 A HN 0.397 nan 8.150 nan 0.000 0.445 97 I N -0.874 119.813 120.570 0.195 0.000 2.252 97 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 97 I C 2.851 179.023 176.117 0.092 0.000 1.102 97 I CA 1.453 62.843 61.300 0.149 0.000 1.385 97 I CB -0.137 37.934 38.000 0.119 0.000 1.064 97 I HN 0.435 nan 8.210 nan 0.000 0.414 98 S N 0.420 116.148 115.700 0.048 0.000 2.371 98 S HA -0.129 4.340 4.470 -0.001 0.000 0.224 98 S C 2.141 176.724 174.600 -0.027 0.000 1.029 98 S CA 1.522 59.726 58.200 0.007 0.000 0.978 98 S CB -0.351 62.841 63.200 -0.014 0.000 0.833 98 S HN 0.369 nan 8.310 nan 0.000 0.466 99 V N 0.097 119.946 119.914 -0.108 0.000 2.548 99 V HA 0.075 4.195 4.120 -0.001 0.000 0.249 99 V C 2.323 178.387 176.094 -0.050 0.000 1.055 99 V CA 2.088 64.267 62.300 -0.202 0.000 1.065 99 V CB -1.147 30.305 31.823 -0.619 0.000 0.681 99 V HN 0.455 nan 8.190 nan 0.000 0.462 100 E N 1.510 121.750 120.200 0.066 0.000 2.051 100 E HA -0.202 4.148 4.350 -0.001 0.000 0.192 100 E C 2.175 178.849 176.600 0.124 0.000 0.991 100 E CA 1.936 58.441 56.400 0.176 0.000 0.799 100 E CB -0.476 29.389 29.700 0.274 0.000 0.748 100 E HN 0.653 nan 8.360 nan 0.000 0.449 101 K N 0.126 120.585 120.400 0.097 0.000 2.103 101 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 101 K C 1.721 178.369 176.600 0.079 0.000 1.048 101 K CA 1.439 57.774 56.287 0.080 0.000 0.930 101 K CB -0.151 32.381 32.500 0.053 0.000 0.716 101 K HN 0.226 nan 8.250 nan 0.000 0.444 102 D N 0.195 120.652 120.400 0.095 0.000 2.117 102 D HA -0.065 4.574 4.640 -0.001 0.000 0.198 102 D C 1.946 178.326 176.300 0.134 0.000 0.982 102 D CA 1.042 55.181 54.000 0.231 0.000 0.828 102 D CB -0.121 40.793 40.800 0.191 0.000 0.967 102 D HN -0.009 nan 8.370 nan 0.000 0.464 103 S N 0.351 116.031 115.700 -0.033 0.000 2.402 103 S HA -0.051 4.419 4.470 -0.001 0.000 0.229 103 S C 2.187 176.437 174.600 -0.584 0.000 1.021 103 S CA 0.360 58.367 58.200 -0.321 0.000 0.974 103 S CB -0.051 63.065 63.200 -0.140 0.000 0.800 103 S HN 0.265 nan 8.310 nan 0.000 0.484 104 I N 1.465 121.950 120.570 -0.142 0.000 2.226 104 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 104 I C 2.044 178.203 176.117 0.070 0.000 1.100 104 I CA 1.163 62.462 61.300 -0.002 0.000 1.374 104 I CB -0.388 37.690 38.000 0.129 0.000 1.057 104 I HN 0.260 nan 8.210 nan 0.000 0.413 105 I N 0.342 120.988 120.570 0.126 0.000 2.208 105 I HA -0.320 3.850 4.170 -0.001 0.000 0.245 105 I C 2.602 178.822 176.117 0.172 0.000 1.097 105 I CA 1.484 62.908 61.300 0.206 0.000 1.363 105 I CB -0.343 37.755 38.000 0.163 0.000 1.051 105 I HN 0.278 nan 8.210 nan 0.000 0.413 106 L N 0.152 121.391 121.223 0.027 0.000 2.056 106 L HA -0.229 4.111 4.340 -0.001 0.000 0.207 106 L C 2.475 179.311 176.870 -0.057 0.000 1.078 106 L CA 1.825 56.631 54.840 -0.056 0.000 0.749 106 L CB -0.593 41.352 42.059 -0.190 0.000 0.901 106 L HN 0.097 nan 8.230 nan 0.000 0.433 107 Y N -1.607 118.705 120.300 0.021 0.000 2.293 107 Y HA -0.191 4.358 4.550 -0.001 0.000 0.291 107 Y C 2.353 178.235 175.900 -0.030 0.000 1.137 107 Y CA 0.952 59.025 58.100 -0.046 0.000 1.202 107 Y CB -1.351 37.077 38.460 -0.053 0.000 0.990 107 Y HN 0.162 nan 8.280 nan 0.000 0.537 108 Y N 0.598 120.990 120.300 0.152 0.000 2.181 108 Y HA -0.215 4.334 4.550 -0.001 0.000 0.288 108 Y C 2.314 178.254 175.900 0.066 0.000 1.146 108 Y CA 1.398 59.557 58.100 0.097 0.000 1.164 108 Y CB -0.655 37.846 38.460 0.068 0.000 0.982 108 Y HN 0.221 nan 8.280 nan 0.000 0.515 109 E N -0.472 119.851 120.200 0.206 0.000 2.058 109 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 109 E C 2.103 178.750 176.600 0.078 0.000 0.997 109 E CA 1.342 57.813 56.400 0.119 0.000 0.801 109 E CB -0.449 29.303 29.700 0.086 0.000 0.746 109 E HN 0.290 nan 8.360 nan 0.000 0.450 110 L N 1.774 123.032 121.223 0.058 0.000 2.012 110 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 110 L C 2.175 179.071 176.870 0.043 0.000 1.073 110 L CA 1.962 56.812 54.840 0.016 0.000 0.748 110 L CB -0.371 41.672 42.059 -0.026 0.000 0.891 110 L HN -0.087 nan 8.230 nan 0.000 0.431 111 K N -0.745 119.706 120.400 0.086 0.000 2.063 111 K HA -0.229 4.090 4.320 -0.001 0.000 0.208 111 K C 1.732 178.381 176.600 0.082 0.000 1.048 111 K CA 1.906 58.247 56.287 0.091 0.000 0.928 111 K CB -0.204 32.368 32.500 0.120 0.000 0.713 111 K HN 0.365 nan 8.250 nan 0.000 0.442 112 D N -0.757 119.700 120.400 0.095 0.000 2.263 112 D HA -0.088 4.551 4.640 -0.001 0.000 0.208 112 D C 1.531 177.857 176.300 0.044 0.000 0.971 112 D CA 1.161 55.203 54.000 0.070 0.000 0.867 112 D CB -0.068 40.776 40.800 0.072 0.000 0.929 112 D HN 0.482 nan 8.370 nan 0.000 0.492 113 G N -0.737 108.083 108.800 0.033 0.000 2.744 113 G HA2 0.113 4.072 3.960 -0.001 0.000 0.211 113 G HA3 0.113 4.072 3.960 -0.001 0.000 0.211 113 G C 0.591 175.492 174.900 0.000 0.000 1.146 113 G CA -0.243 44.864 45.100 0.012 0.000 0.787 113 G HN 0.166 nan 8.290 nan 0.000 0.534 114 L N 0.599 121.828 121.223 0.011 0.000 2.397 114 L HA 0.271 4.611 4.340 -0.001 0.000 0.271 114 L C 1.257 178.135 176.870 0.012 0.000 1.148 114 L CA -0.505 54.340 54.840 0.008 0.000 0.825 114 L CB 1.985 44.057 42.059 0.022 0.000 1.117 114 L HN -0.111 nan 8.230 nan 0.000 0.456 115 V N 0.671 120.588 119.914 0.005 0.000 3.307 115 V HA 0.034 4.154 4.120 -0.001 0.000 0.244 115 V C 0.610 176.710 176.094 0.010 0.000 1.196 115 V CA 0.179 62.482 62.300 0.006 0.000 1.132 115 V CB 0.333 32.154 31.823 -0.003 0.000 0.875 115 V HN 0.884 nan 8.190 nan 0.000 0.468 116 N N 0.922 119.628 118.700 0.011 0.000 2.475 116 N HA -0.040 4.699 4.740 -0.001 0.000 0.267 116 N C 1.320 176.840 175.510 0.018 0.000 1.169 116 N CA 1.127 54.185 53.050 0.014 0.000 0.947 116 N CB 1.570 40.066 38.487 0.015 0.000 1.061 116 N HN 0.259 nan 8.380 nan 0.000 0.466 117 S N 2.371 118.081 115.700 0.017 0.000 2.453 117 S HA -0.068 4.401 4.470 -0.001 0.000 0.231 117 S C 0.963 175.573 174.600 0.017 0.000 1.005 117 S CA 0.681 58.891 58.200 0.018 0.000 0.949 117 S CB -0.023 63.186 63.200 0.016 0.000 0.774 117 S HN 0.556 nan 8.310 nan 0.000 0.510 118 D N 2.260 122.669 120.400 0.015 0.000 2.097 118 D HA 0.142 4.782 4.640 -0.001 0.000 0.197 118 D C 2.376 178.685 176.300 0.015 0.000 0.984 118 D CA 1.466 55.474 54.000 0.013 0.000 0.826 118 D CB -0.771 40.036 40.800 0.012 0.000 0.973 118 D HN 0.493 nan 8.370 nan 0.000 0.460 119 A N 0.862 123.695 122.820 0.021 0.000 1.873 119 A HA -0.298 4.021 4.320 -0.001 0.000 0.218 119 A C 2.105 179.709 177.584 0.034 0.000 1.193 119 A CA 2.007 54.063 52.037 0.031 0.000 0.629 119 A CB -0.873 18.148 19.000 0.035 0.000 0.826 119 A HN 0.274 nan 8.150 nan 0.000 0.447 120 Q N -0.863 118.956 119.800 0.032 0.000 2.096 120 Q HA -0.249 4.091 4.340 -0.001 0.000 0.204 120 Q C 2.212 178.227 176.000 0.026 0.000 0.982 120 Q CA 1.960 57.785 55.803 0.036 0.000 0.850 120 Q CB -0.229 28.531 28.738 0.037 0.000 0.901 120 Q HN 0.776 nan 8.270 nan 0.000 0.422 121 K N 0.206 120.616 120.400 0.017 0.000 2.097 121 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 121 K C 1.930 178.523 176.600 -0.011 0.000 1.049 121 K CA 1.641 57.932 56.287 0.006 0.000 0.933 121 K CB -0.012 32.492 32.500 0.006 0.000 0.717 121 K HN 0.020 nan 8.250 nan 0.000 0.442 122 T N 0.270 114.816 114.554 -0.012 0.000 2.777 122 T HA -0.083 4.267 4.350 -0.001 0.000 0.266 122 T C 1.744 176.400 174.700 -0.073 0.000 1.040 122 T CA 1.443 63.519 62.100 -0.040 0.000 1.141 122 T CB -0.057 68.794 68.868 -0.028 0.000 0.868 122 T HN 0.029 nan 8.240 nan 0.000 0.444 123 V N 1.292 121.193 119.914 -0.022 0.000 2.453 123 V HA -0.065 4.055 4.120 -0.001 0.000 0.247 123 V C 2.410 178.460 176.094 -0.073 0.000 1.048 123 V CA 1.344 63.637 62.300 -0.012 0.000 1.049 123 V CB -0.485 31.400 31.823 0.103 0.000 0.672 123 V HN 0.403 nan 8.190 nan 0.000 0.457 124 K N 0.755 121.129 120.400 -0.044 0.000 2.057 124 K HA -0.242 4.077 4.320 -0.001 0.000 0.207 124 K C 2.249 178.799 176.600 -0.083 0.000 1.049 124 K CA 1.738 57.995 56.287 -0.050 0.000 0.931 124 K CB -0.178 32.323 32.500 0.003 0.000 0.714 124 K HN 0.352 nan 8.250 nan 0.000 0.440 125 K N 0.619 120.968 120.400 -0.085 0.000 2.044 125 K HA -0.167 4.153 4.320 -0.001 0.000 0.210 125 K C 2.009 178.510 176.600 -0.164 0.000 1.049 125 K CA 1.917 58.148 56.287 -0.093 0.000 0.927 125 K CB -0.148 32.306 32.500 -0.076 0.000 0.713 125 K HN 0.185 nan 8.250 nan 0.000 0.443 126 I N 0.772 121.168 120.570 -0.290 0.000 2.179 126 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 126 I C 2.258 178.096 176.117 -0.465 0.000 1.088 126 I CA 1.154 62.108 61.300 -0.578 0.000 1.357 126 I CB -0.217 37.284 38.000 -0.832 0.000 1.051 126 I HN 0.203 nan 8.210 nan 0.000 0.409 127 I N 0.656 121.038 120.570 -0.313 0.000 2.163 127 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 127 I C 2.164 178.182 176.117 -0.164 0.000 1.085 127 I CA 1.481 62.628 61.300 -0.255 0.000 1.347 127 I CB -0.517 37.253 38.000 -0.384 0.000 1.044 127 I HN 0.259 nan 8.210 nan 0.000 0.408 128 D N 0.441 120.772 120.400 -0.115 0.000 2.133 128 D HA -0.231 4.409 4.640 -0.001 0.000 0.195 128 D C 2.241 178.516 176.300 -0.042 0.000 0.997 128 D CA 1.417 55.390 54.000 -0.045 0.000 0.840 128 D CB -0.293 40.492 40.800 -0.023 0.000 0.947 128 D HN 0.451 nan 8.370 nan 0.000 0.452 129 Q N 0.046 119.800 119.800 -0.076 0.000 2.119 129 Q HA -0.104 4.236 4.340 -0.001 0.000 0.201 129 Q C 2.037 177.920 176.000 -0.195 0.000 0.972 129 Q CA 0.766 56.542 55.803 -0.045 0.000 0.847 129 Q CB 0.152 28.925 28.738 0.058 0.000 0.903 129 Q HN 0.217 nan 8.270 nan 0.000 0.433 130 E N 0.769 120.814 120.200 -0.258 0.000 2.110 130 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 130 E C 1.636 178.219 176.600 -0.028 0.000 0.988 130 E CA 1.019 57.271 56.400 -0.247 0.000 0.804 130 E CB 0.036 29.708 29.700 -0.046 0.000 0.745 130 E HN 0.314 nan 8.360 nan 0.000 0.458 131 K N 0.491 120.895 120.400 0.007 0.000 2.217 131 K HA -0.060 4.260 4.320 -0.001 0.000 0.202 131 K C 1.871 178.525 176.600 0.090 0.000 1.051 131 K CA 0.502 56.832 56.287 0.071 0.000 0.952 131 K CB 0.177 32.719 32.500 0.071 0.000 0.736 131 K HN 0.001 nan 8.250 nan 0.000 0.453 132 E N 0.320 120.572 120.200 0.086 0.000 2.152 132 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 132 E C 1.823 178.541 176.600 0.197 0.000 0.983 132 E CA 1.057 57.529 56.400 0.120 0.000 0.818 132 E CB -0.153 29.616 29.700 0.116 0.000 0.758 132 E HN 0.535 nan 8.360 nan 0.000 0.467 133 H N 0.116 119.222 119.070 0.061 0.000 2.321 133 H HA -0.121 4.435 4.556 -0.001 0.000 0.300 133 H C 2.271 177.637 175.328 0.064 0.000 1.087 133 H CA 0.900 56.976 56.048 0.047 0.000 1.319 133 H CB 0.063 29.888 29.762 0.104 0.000 1.379 133 H HN 0.030 nan 8.280 nan 0.000 0.501 134 L N 1.527 122.899 121.223 0.249 0.000 2.012 134 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 134 L C 2.547 179.487 176.870 0.116 0.000 1.073 134 L CA 1.583 56.530 54.840 0.178 0.000 0.748 134 L CB -0.633 41.520 42.059 0.157 0.000 0.891 134 L HN 0.097 nan 8.230 nan 0.000 0.431 135 R N -0.473 120.085 120.500 0.097 0.000 2.105 135 R HA -0.256 4.084 4.340 -0.001 0.000 0.239 135 R C 2.347 178.669 176.300 0.037 0.000 1.135 135 R CA 1.932 58.069 56.100 0.061 0.000 0.967 135 R CB -0.198 30.134 30.300 0.054 0.000 0.861 135 R HN 0.298 nan 8.270 nan 0.000 0.442 136 K N 0.787 121.206 120.400 0.031 0.000 2.057 136 K HA -0.055 4.265 4.320 -0.001 0.000 0.206 136 K C 2.115 178.696 176.600 -0.032 0.000 1.050 136 K CA 1.299 57.572 56.287 -0.024 0.000 0.935 136 K CB -0.331 32.129 32.500 -0.067 0.000 0.715 136 K HN 0.222 nan 8.250 nan 0.000 0.439 137 L N 0.317 121.549 121.223 0.015 0.000 2.042 137 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 137 L C 2.296 179.190 176.870 0.040 0.000 1.076 137 L CA 1.228 56.096 54.840 0.048 0.000 0.749 137 L CB -0.474 41.670 42.059 0.143 0.000 0.893 137 L HN 0.175 nan 8.230 nan 0.000 0.432 138 L N -0.693 120.556 121.223 0.044 0.000 2.156 138 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 138 L C 1.638 178.514 176.870 0.011 0.000 1.095 138 L CA 0.277 55.137 54.840 0.034 0.000 0.770 138 L CB -0.324 41.759 42.059 0.040 0.000 0.914 138 L HN 0.300 nan 8.230 nan 0.000 0.439 142 R N 1.472 121.972 120.500 -0.001 0.000 2.092 142 R HA -0.057 4.283 4.340 -0.001 0.000 0.231 142 R C 1.324 177.621 176.300 -0.005 0.000 1.119 142 R CA 2.079 58.179 56.100 0.001 0.000 0.970 142 R CB 0.112 30.412 30.300 0.001 0.000 0.864 142 R HN 0.290 nan 8.270 nan 0.000 0.440 143 E N -0.641 119.551 120.200 -0.014 0.000 2.045 143 E HA -0.023 4.327 4.350 -0.001 0.000 0.190 143 E C 1.070 177.660 176.600 -0.016 0.000 0.968 143 E CA 1.231 57.621 56.400 -0.017 0.000 0.813 143 E CB 0.293 29.976 29.700 -0.028 0.000 0.780 143 E HN 0.245 nan 8.360 nan 0.000 0.455 144 S N 0.131 115.816 115.700 -0.025 0.000 2.574 144 S HA 0.241 4.711 4.470 -0.001 0.000 0.242 144 S C 0.144 174.740 174.600 -0.006 0.000 0.982 144 S CA -0.373 57.815 58.200 -0.020 0.000 0.977 144 S CB 0.851 64.025 63.200 -0.043 0.000 0.814 144 S HN -0.046 nan 8.310 nan 0.000 0.464 145 T N 0.000 114.555 114.554 0.001 0.000 3.816 145 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 145 T CA 0.000 62.109 62.100 0.015 0.000 1.349 145 T CB 0.000 68.877 68.868 0.015 0.000 0.612 145 T HN 0.000 nan 8.240 nan 0.000 0.658