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 3n0p_1_A DATA FIRST_RESID 14 DATA SEQUENCE MLRDLFDRAV VLSHYIANLS SEMFSEFDKR YTHGRGFITK AINScHTSSL DATA SEQUENCE ATPEDKEQAQ QMNQKDFLSL IVSILRSWNE PLYHLVTEVR GMQEAPEAIL DATA SEQUENCE SKAVEIEEQT KRLLERMELI VSQVHPETKE NEIYPVWSGL PSLQMADEES DATA SEQUENCE RLSAYYNLLH cLRRDSHKID NYLKLLKcRI IHNNNc 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 14 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.311 176.300 0.018 0.000 1.140 14 M CA 0.000 55.302 55.300 0.003 0.000 0.988 14 M CB 0.000 32.600 32.600 0.001 0.000 1.302 15 L N 2.007 123.251 121.223 0.036 0.000 2.043 15 L HA -0.202 4.138 4.340 0.000 0.000 0.212 15 L C 1.998 178.961 176.870 0.155 0.000 1.075 15 L CA 2.059 56.962 54.840 0.104 0.000 0.752 15 L CB -0.233 41.899 42.059 0.122 0.000 0.891 15 L HN 0.827 nan 8.230 nan 0.000 0.432 16 R N -0.592 119.958 120.500 0.082 0.000 2.092 16 R HA -0.140 4.201 4.340 0.000 0.000 0.231 16 R C 1.860 178.215 176.300 0.091 0.000 1.119 16 R CA 1.347 57.495 56.100 0.080 0.000 0.970 16 R CB -0.307 30.006 30.300 0.021 0.000 0.864 16 R HN 0.349 nan 8.270 nan 0.000 0.440 17 D N 0.719 121.151 120.400 0.053 0.000 2.149 17 D HA -0.072 4.568 4.640 0.000 0.000 0.201 17 D C 1.981 178.297 176.300 0.028 0.000 0.972 17 D CA 0.901 54.921 54.000 0.034 0.000 0.835 17 D CB -0.004 40.802 40.800 0.011 0.000 0.966 17 D HN 0.146 nan 8.370 nan 0.000 0.476 18 L N -0.357 120.875 121.223 0.015 0.000 1.994 18 L HA -0.167 4.173 4.340 0.000 0.000 0.208 18 L C 2.395 179.225 176.870 -0.066 0.000 1.071 18 L CA 0.884 55.692 54.840 -0.053 0.000 0.745 18 L CB -0.374 41.614 42.059 -0.119 0.000 0.892 18 L HN -0.038 nan 8.230 nan 0.000 0.431 19 F N 0.621 120.560 119.950 -0.019 0.000 2.134 19 F HA -0.249 4.277 4.527 -0.000 0.000 0.299 19 F C 2.314 178.108 175.800 -0.009 0.000 1.097 19 F CA 1.604 59.595 58.000 -0.015 0.000 1.264 19 F CB -0.387 38.600 39.000 -0.021 0.000 1.001 19 F HN 0.135 nan 8.300 nan 0.000 0.479 20 D N -0.644 119.863 120.400 0.178 0.000 2.117 20 D HA -0.167 4.473 4.640 0.000 0.000 0.197 20 D C 2.314 178.646 176.300 0.054 0.000 0.987 20 D CA 0.982 55.042 54.000 0.101 0.000 0.829 20 D CB -0.255 40.583 40.800 0.064 0.000 0.961 20 D HN 0.009 nan 8.370 nan 0.000 0.460 21 R N 1.038 121.552 120.500 0.024 0.000 2.075 21 R HA 0.013 4.353 4.340 0.000 0.000 0.232 21 R C 1.943 178.236 176.300 -0.011 0.000 1.126 21 R CA 1.723 57.819 56.100 -0.007 0.000 0.963 21 R CB -0.766 29.518 30.300 -0.027 0.000 0.858 21 R HN 0.067 nan 8.270 nan 0.000 0.435 22 A N -0.213 122.593 122.820 -0.024 0.000 1.908 22 A HA -0.117 4.203 4.320 0.000 0.000 0.218 22 A C 2.338 179.935 177.584 0.021 0.000 1.181 22 A CA 1.887 53.903 52.037 -0.035 0.000 0.627 22 A CB -0.770 18.163 19.000 -0.111 0.000 0.818 22 A HN 0.205 nan 8.150 nan 0.000 0.445 23 V N -0.504 119.449 119.914 0.065 0.000 2.453 23 V HA -0.185 3.935 4.120 0.000 0.000 0.247 23 V C 2.562 178.702 176.094 0.077 0.000 1.048 23 V CA 1.685 64.034 62.300 0.083 0.000 1.049 23 V CB -0.474 31.410 31.823 0.102 0.000 0.672 23 V HN 0.374 nan 8.190 nan 0.000 0.457 24 V N -0.164 119.779 119.914 0.049 0.000 2.332 24 V HA -0.290 3.830 4.120 0.000 0.000 0.248 24 V C 2.262 178.412 176.094 0.093 0.000 1.055 24 V CA 2.108 64.436 62.300 0.047 0.000 1.038 24 V CB -0.476 31.344 31.823 -0.005 0.000 0.651 24 V HN 0.441 nan 8.190 nan 0.000 0.450 25 L N 0.348 121.602 121.223 0.052 0.000 2.044 25 L HA -0.121 4.219 4.340 0.000 0.000 0.205 25 L C 2.792 179.724 176.870 0.104 0.000 1.075 25 L CA 1.726 56.603 54.840 0.062 0.000 0.747 25 L CB -0.639 41.426 42.059 0.011 0.000 0.903 25 L HN 0.556 nan 8.230 nan 0.000 0.435 26 S N -1.196 114.541 115.700 0.062 0.000 2.370 26 S HA -0.327 4.143 4.470 0.000 0.000 0.226 26 S C 1.922 176.536 174.600 0.023 0.000 1.033 26 S CA 1.628 59.842 58.200 0.022 0.000 1.011 26 S CB -0.751 62.447 63.200 -0.004 0.000 0.852 26 S HN 0.587 nan 8.310 nan 0.000 0.457 27 H N -0.146 118.924 119.070 -0.000 0.000 2.357 27 H HA -0.067 4.489 4.556 0.000 0.000 0.301 27 H C 1.999 177.343 175.328 0.026 0.000 1.082 27 H CA 1.711 57.752 56.048 -0.011 0.000 1.342 27 H CB -0.598 29.169 29.762 0.009 0.000 1.389 27 H HN 0.500 nan 8.280 nan 0.000 0.511 28 Y N 0.464 120.815 120.300 0.085 0.000 2.181 28 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 28 Y C 2.151 178.008 175.900 -0.071 0.000 1.146 28 Y CA 1.859 59.976 58.100 0.029 0.000 1.164 28 Y CB -0.280 38.206 38.460 0.044 0.000 0.982 28 Y HN 0.267 nan 8.280 nan 0.000 0.515 29 I N -0.312 120.264 120.570 0.010 0.000 2.252 29 I HA -0.305 3.865 4.170 0.000 0.000 0.245 29 I C 2.658 178.645 176.117 -0.216 0.000 1.102 29 I CA 1.125 62.359 61.300 -0.110 0.000 1.385 29 I CB -0.722 37.243 38.000 -0.059 0.000 1.064 29 I HN 0.303 nan 8.210 nan 0.000 0.414 30 A N 0.936 123.622 122.820 -0.222 0.000 1.883 30 A HA -0.304 4.017 4.320 0.000 0.000 0.217 30 A C 2.057 179.487 177.584 -0.257 0.000 1.186 30 A CA 2.548 54.437 52.037 -0.246 0.000 0.624 30 A CB -0.997 17.838 19.000 -0.275 0.000 0.822 30 A HN 0.501 nan 8.150 nan 0.000 0.444 31 N N -0.181 118.319 118.700 -0.333 0.000 2.084 31 N HA -0.093 4.647 4.740 0.000 0.000 0.190 31 N C 1.615 176.973 175.510 -0.254 0.000 1.030 31 N CA 1.584 54.459 53.050 -0.293 0.000 0.849 31 N CB -0.317 37.982 38.487 -0.314 0.000 1.012 31 N HN 0.447 nan 8.380 nan 0.000 0.423 32 L N 0.088 121.109 121.223 -0.337 0.000 2.046 32 L HA -0.164 4.176 4.340 0.000 0.000 0.208 32 L C 2.285 179.047 176.870 -0.179 0.000 1.077 32 L CA 1.605 56.273 54.840 -0.287 0.000 0.747 32 L CB -0.658 41.185 42.059 -0.360 0.000 0.896 32 L HN 0.398 nan 8.230 nan 0.000 0.432 33 S N -1.737 113.851 115.700 -0.186 0.000 2.383 33 S HA -0.184 4.286 4.470 0.000 0.000 0.227 33 S C 2.129 176.679 174.600 -0.084 0.000 1.026 33 S CA 1.220 59.329 58.200 -0.151 0.000 0.981 33 S CB -0.352 62.713 63.200 -0.224 0.000 0.818 33 S HN 0.401 nan 8.310 nan 0.000 0.472 34 S N 1.875 117.517 115.700 -0.096 0.000 2.368 34 S HA -0.158 4.312 4.470 0.000 0.000 0.225 34 S C 1.901 176.527 174.600 0.043 0.000 1.030 34 S CA 1.346 59.527 58.200 -0.032 0.000 0.999 34 S CB -0.505 62.654 63.200 -0.069 0.000 0.844 34 S HN 0.669 nan 8.310 nan 0.000 0.459 35 E N 0.202 120.393 120.200 -0.015 0.000 2.107 35 E HA -0.102 4.248 4.350 0.000 0.000 0.191 35 E C 2.092 178.703 176.600 0.019 0.000 0.982 35 E CA 1.183 57.579 56.400 -0.005 0.000 0.809 35 E CB -0.201 29.469 29.700 -0.049 0.000 0.756 35 E HN 0.604 nan 8.360 nan 0.000 0.459 36 M N 0.300 119.910 119.600 0.017 0.000 2.099 36 M HA -0.152 4.328 4.480 0.000 0.000 0.262 36 M C 2.130 178.490 176.300 0.101 0.000 1.067 36 M CA 1.411 56.737 55.300 0.042 0.000 1.124 36 M CB -0.096 32.512 32.600 0.014 0.000 1.353 36 M HN 0.142 nan 8.290 nan 0.000 0.410 37 F N 0.254 120.187 119.950 -0.029 0.000 2.134 37 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 37 F C 2.116 177.957 175.800 0.069 0.000 1.097 37 F CA 1.993 59.986 58.000 -0.011 0.000 1.264 37 F CB -0.487 38.459 39.000 -0.091 0.000 1.001 37 F HN 0.115 nan 8.300 nan 0.000 0.479 38 S N 0.243 115.973 115.700 0.049 0.000 2.356 38 S HA -0.209 4.261 4.470 0.000 0.000 0.223 38 S C 1.803 176.328 174.600 -0.125 0.000 1.032 38 S CA 1.638 59.797 58.200 -0.069 0.000 1.005 38 S CB -0.383 62.840 63.200 0.038 0.000 0.867 38 S HN 0.529 nan 8.310 nan 0.000 0.449 39 E N 0.002 120.173 120.200 -0.048 0.000 2.077 39 E HA -0.130 4.221 4.350 0.000 0.000 0.193 39 E C 1.754 178.337 176.600 -0.028 0.000 0.989 39 E CA 1.070 57.444 56.400 -0.043 0.000 0.800 39 E CB -0.203 29.493 29.700 -0.007 0.000 0.746 39 E HN 0.554 nan 8.360 nan 0.000 0.452 40 F N 1.850 121.733 119.950 -0.112 0.000 2.134 40 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 40 F C 1.917 177.658 175.800 -0.098 0.000 1.097 40 F CA 1.825 59.810 58.000 -0.025 0.000 1.264 40 F CB -0.057 38.904 39.000 -0.066 0.000 1.001 40 F HN -0.067 nan 8.300 nan 0.000 0.479 41 D N 0.145 120.427 120.400 -0.195 0.000 2.084 41 D HA -0.200 4.440 4.640 0.000 0.000 0.194 41 D C 2.121 178.313 176.300 -0.179 0.000 0.990 41 D CA 1.731 55.592 54.000 -0.231 0.000 0.826 41 D CB -0.133 40.392 40.800 -0.459 0.000 0.971 41 D HN 0.251 nan 8.370 nan 0.000 0.453 42 K N -0.485 119.792 120.400 -0.205 0.000 2.097 42 K HA -0.090 4.230 4.320 0.000 0.000 0.205 42 K C 2.340 178.825 176.600 -0.191 0.000 1.050 42 K CA 0.815 56.985 56.287 -0.195 0.000 0.938 42 K CB -0.011 32.366 32.500 -0.205 0.000 0.718 42 K HN 0.040 nan 8.250 nan 0.000 0.442 43 R N -0.627 119.686 120.500 -0.311 0.000 2.093 43 R HA -0.081 4.259 4.340 0.000 0.000 0.224 43 R C 1.035 176.946 176.300 -0.649 0.000 1.101 43 R CA 1.383 57.172 56.100 -0.517 0.000 0.979 43 R CB 0.187 30.074 30.300 -0.688 0.000 0.877 43 R HN 0.195 nan 8.270 nan 0.000 0.441 44 Y N -1.914 118.096 120.300 -0.484 0.000 2.452 44 Y HA 0.174 4.724 4.550 -0.000 0.000 0.262 44 Y C 1.377 177.028 175.900 -0.415 0.000 1.089 44 Y CA 0.574 58.356 58.100 -0.530 0.000 1.262 44 Y CB 1.264 39.174 38.460 -0.916 0.000 1.236 44 Y HN 0.153 nan 8.280 nan 0.000 0.512 45 T N -4.647 109.784 114.554 -0.204 0.000 3.058 45 T HA 0.087 4.437 4.350 0.000 0.000 0.278 45 T C 1.304 176.107 174.700 0.173 0.000 0.974 45 T CA 0.041 62.092 62.100 -0.082 0.000 0.893 45 T CB -0.589 68.141 68.868 -0.231 0.000 1.138 45 T HN 0.435 nan 8.240 nan 0.000 0.529 46 H N 2.081 121.150 119.070 -0.002 0.000 2.289 46 H HA -0.003 4.553 4.556 0.000 0.000 0.294 46 H C 1.278 176.649 175.328 0.072 0.000 1.095 46 H CA 1.238 57.304 56.048 0.031 0.000 1.256 46 H CB -0.412 29.338 29.762 -0.019 0.000 1.359 46 H HN 0.481 nan 8.280 nan 0.000 0.487 47 G N 0.156 108.901 108.800 -0.092 0.000 2.663 47 G HA2 0.436 4.396 3.960 0.000 0.000 0.320 47 G HA3 0.436 4.396 3.960 0.000 0.000 0.320 47 G C -0.713 174.201 174.900 0.022 0.000 0.937 47 G CA -0.330 44.697 45.100 -0.122 0.000 1.332 47 G HN 0.528 nan 8.290 nan 0.000 0.461 48 R N 0.506 121.035 120.500 0.049 0.000 3.247 48 R HA 0.336 4.676 4.340 0.000 0.000 0.284 48 R C 0.304 176.552 176.300 -0.086 0.000 0.957 48 R CA 0.049 56.138 56.100 -0.019 0.000 0.824 48 R CB -0.354 29.950 30.300 0.007 0.000 1.367 48 R HN 0.398 nan 8.270 nan 0.000 0.529 49 G N 0.992 109.621 108.800 -0.284 0.000 3.562 49 G HA2 0.180 4.140 3.960 0.000 0.000 0.279 49 G HA3 0.180 4.140 3.960 0.000 0.000 0.279 49 G C 0.114 174.795 174.900 -0.364 0.000 1.314 49 G CA -0.222 44.728 45.100 -0.250 0.000 1.189 49 G HN 0.313 nan 8.290 nan 0.000 0.562 50 F N 0.302 120.112 119.950 -0.232 0.000 2.102 50 F HA -0.038 4.490 4.527 0.001 0.000 0.298 50 F C 2.405 177.907 175.800 -0.498 0.000 1.105 50 F CA 0.871 58.580 58.000 -0.486 0.000 1.239 50 F CB -0.300 38.178 39.000 -0.870 0.000 0.991 50 F HN 0.297 nan 8.300 nan 0.000 0.474 51 I N 0.280 120.761 120.570 -0.149 0.000 2.194 51 I HA -0.383 3.788 4.170 0.000 0.000 0.246 51 I C 2.581 178.721 176.117 0.039 0.000 1.093 51 I CA 2.105 63.461 61.300 0.093 0.000 1.355 51 I CB -0.392 37.735 38.000 0.212 0.000 1.046 51 I HN 0.373 nan 8.210 nan 0.000 0.413 52 T N -1.831 112.715 114.554 -0.013 0.000 2.867 52 T HA -0.189 4.161 4.350 0.000 0.000 0.268 52 T C 1.728 176.420 174.700 -0.013 0.000 1.057 52 T CA 1.383 63.474 62.100 -0.014 0.000 1.136 52 T CB -0.407 68.439 68.868 -0.037 0.000 0.874 52 T HN 0.398 nan 8.240 nan 0.000 0.466 53 K N 1.322 121.705 120.400 -0.028 0.000 2.365 53 K HA 0.440 4.760 4.320 0.000 0.000 0.197 53 K C 2.531 179.166 176.600 0.058 0.000 1.042 53 K CA 0.597 56.890 56.287 0.010 0.000 0.987 53 K CB -0.154 32.347 32.500 0.002 0.000 0.779 53 K HN 0.426 nan 8.250 nan 0.000 0.484 54 A N 1.519 124.372 122.820 0.055 0.000 2.067 54 A HA -0.045 4.275 4.320 0.000 0.000 0.219 54 A C 0.840 178.415 177.584 -0.014 0.000 1.158 54 A CA 0.477 52.506 52.037 -0.012 0.000 0.661 54 A CB -0.335 18.526 19.000 -0.231 0.000 0.801 54 A HN 0.083 nan 8.150 nan 0.000 0.452 55 I N 0.821 121.407 120.570 0.027 0.000 2.752 55 I HA -0.069 4.101 4.170 0.000 0.000 0.289 55 I C 1.020 177.185 176.117 0.081 0.000 1.197 55 I CA 0.546 61.883 61.300 0.061 0.000 1.432 55 I CB -0.929 37.100 38.000 0.048 0.000 1.359 55 I HN 0.547 nan 8.210 nan 0.000 0.571 56 N N 3.377 122.140 118.700 0.105 0.000 2.693 56 N HA -0.222 4.518 4.740 0.000 0.000 0.249 56 N C 0.725 176.300 175.510 0.109 0.000 1.119 56 N CA 1.119 54.228 53.050 0.098 0.000 0.717 56 N CB -0.539 37.989 38.487 0.067 0.000 1.071 56 N HN 0.715 nan 8.380 nan 0.000 0.555 57 S N -2.687 113.102 115.700 0.147 0.000 2.572 57 S HA 0.328 4.798 4.470 0.000 0.000 0.228 57 S C 0.476 175.190 174.600 0.190 0.000 0.963 57 S CA -0.296 57.996 58.200 0.152 0.000 0.939 57 S CB -0.165 63.134 63.200 0.166 0.000 0.804 57 S HN 0.340 nan 8.310 nan 0.000 0.480 58 c N 3.913 122.621 118.600 0.179 0.000 2.350 58 c HA 0.458 5.028 4.570 0.000 0.000 0.348 58 c C 1.992 176.158 174.090 0.125 0.000 1.260 58 c CA -0.727 55.712 56.329 0.182 0.000 1.966 58 c CB 0.309 42.908 42.510 0.148 0.000 2.380 58 c HN 0.721 nan 8.230 nan 0.000 0.535 59 H N 1.167 120.298 119.070 0.103 0.000 2.491 59 H HA -0.084 4.472 4.556 0.000 0.000 0.290 59 H C 1.407 176.767 175.328 0.054 0.000 1.050 59 H CA 1.812 57.898 56.048 0.064 0.000 1.309 59 H CB -0.431 29.388 29.762 0.096 0.000 1.392 59 H HN 0.707 nan 8.280 nan 0.000 0.554 60 T N -2.312 112.002 114.554 -0.400 0.000 3.129 60 T HA 0.141 4.491 4.350 0.000 0.000 0.251 60 T C 1.824 176.508 174.700 -0.027 0.000 1.117 60 T CA 0.333 62.309 62.100 -0.206 0.000 1.034 60 T CB -0.095 68.663 68.868 -0.184 0.000 0.968 60 T HN 0.168 nan 8.240 nan 0.000 0.526 61 S N 2.402 118.104 115.700 0.004 0.000 2.400 61 S HA -0.128 4.342 4.470 0.000 0.000 0.232 61 S C 2.338 176.962 174.600 0.039 0.000 1.025 61 S CA 1.500 59.722 58.200 0.037 0.000 0.993 61 S CB -0.475 62.756 63.200 0.051 0.000 0.808 61 S HN 0.889 nan 8.310 nan 0.000 0.478 62 S N 0.560 116.283 115.700 0.039 0.000 2.481 62 S HA 0.123 4.594 4.470 0.000 0.000 0.231 62 S C 0.622 175.245 174.600 0.038 0.000 0.996 62 S CA 0.119 58.341 58.200 0.037 0.000 0.942 62 S CB -0.469 62.753 63.200 0.037 0.000 0.768 62 S HN 0.349 nan 8.310 nan 0.000 0.520 63 L N 1.864 123.114 121.223 0.046 0.000 2.439 63 L HA 0.404 4.744 4.340 0.000 0.000 0.269 63 L C 0.590 177.487 176.870 0.045 0.000 1.179 63 L CA -0.529 54.342 54.840 0.053 0.000 0.828 63 L CB 0.590 42.694 42.059 0.075 0.000 1.106 63 L HN 0.282 nan 8.230 nan 0.000 0.467 64 A N 2.354 125.191 122.820 0.029 0.000 2.437 64 A HA 0.443 4.763 4.320 0.000 0.000 0.303 64 A C 0.153 177.741 177.584 0.006 0.000 1.324 64 A CA -0.316 51.727 52.037 0.010 0.000 0.983 64 A CB -0.441 18.550 19.000 -0.014 0.000 1.142 64 A HN 0.676 nan 8.150 nan 0.000 0.541 65 T N 0.914 115.492 114.554 0.040 0.000 2.841 65 T HA 0.683 5.034 4.350 0.000 0.000 0.283 65 T C -2.951 171.784 174.700 0.059 0.000 1.000 65 T CA -2.188 59.959 62.100 0.079 0.000 0.977 65 T CB 1.376 70.389 68.868 0.241 0.000 0.979 65 T HN 0.299 nan 8.240 nan 0.000 0.446 66 P HA 0.232 nan 4.420 nan 0.000 0.264 66 P C 0.070 177.476 177.300 0.177 0.000 1.193 66 P CA 0.108 63.205 63.100 -0.005 0.000 0.763 66 P CB 0.591 32.195 31.700 -0.159 0.000 0.810 67 E N 1.077 121.345 120.200 0.114 0.000 2.498 67 E HA 0.033 4.383 4.350 0.000 0.000 0.203 67 E C -0.293 176.374 176.600 0.110 0.000 1.013 67 E CA 0.027 56.502 56.400 0.124 0.000 0.927 67 E CB 0.390 30.137 29.700 0.078 0.000 1.012 67 E HN 0.605 nan 8.360 nan 0.000 0.482 68 D N -2.586 117.877 120.400 0.105 0.000 2.677 68 D HA 0.081 4.721 4.640 0.000 0.000 0.298 68 D C 0.367 176.729 176.300 0.104 0.000 1.250 68 D CA -0.776 53.282 54.000 0.096 0.000 0.888 68 D CB 0.486 41.323 40.800 0.062 0.000 1.397 68 D HN -0.161 nan 8.370 nan 0.000 0.461 69 K N -0.669 119.786 120.400 0.093 0.000 2.063 69 K HA -0.187 4.133 4.320 0.000 0.000 0.208 69 K C 1.175 177.820 176.600 0.074 0.000 1.048 69 K CA 1.611 57.955 56.287 0.095 0.000 0.928 69 K CB 0.024 32.567 32.500 0.072 0.000 0.713 69 K HN 0.381 nan 8.250 nan 0.000 0.442 70 E N 0.589 120.819 120.200 0.051 0.000 2.072 70 E HA -0.159 4.191 4.350 0.000 0.000 0.191 70 E C 2.061 178.671 176.600 0.017 0.000 0.985 70 E CA 1.257 57.676 56.400 0.032 0.000 0.801 70 E CB -0.006 29.707 29.700 0.022 0.000 0.750 70 E HN 0.351 nan 8.360 nan 0.000 0.452 71 Q N -0.076 119.732 119.800 0.012 0.000 2.084 71 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 71 Q C 2.221 178.180 176.000 -0.068 0.000 0.978 71 Q CA 1.352 57.138 55.803 -0.029 0.000 0.844 71 Q CB -0.221 28.502 28.738 -0.025 0.000 0.898 71 Q HN 0.314 nan 8.270 nan 0.000 0.426 72 A N 1.027 123.849 122.820 0.003 0.000 1.908 72 A HA -0.260 4.060 4.320 0.000 0.000 0.218 72 A C 2.045 179.689 177.584 0.100 0.000 1.181 72 A CA 1.582 53.653 52.037 0.057 0.000 0.627 72 A CB -0.620 18.544 19.000 0.273 0.000 0.818 72 A HN 0.346 nan 8.150 nan 0.000 0.445 73 Q N -0.994 118.855 119.800 0.081 0.000 2.167 73 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 73 Q C 1.689 177.705 176.000 0.027 0.000 0.970 73 Q CA 1.289 57.136 55.803 0.072 0.000 0.855 73 Q CB -0.184 28.586 28.738 0.054 0.000 0.911 73 Q HN 0.615 nan 8.270 nan 0.000 0.438 74 Q N -0.134 119.656 119.800 -0.017 0.000 2.436 74 Q HA 0.041 4.381 4.340 0.000 0.000 0.209 74 Q C 0.560 176.508 176.000 -0.086 0.000 0.965 74 Q CA 0.340 56.117 55.803 -0.043 0.000 0.910 74 Q CB -0.028 28.679 28.738 -0.052 0.000 0.980 74 Q HN 0.372 nan 8.270 nan 0.000 0.491 75 M N 2.425 121.935 119.600 -0.151 0.000 2.108 75 M HA 0.116 4.596 4.480 0.000 0.000 0.354 75 M C -0.336 175.902 176.300 -0.104 0.000 1.229 75 M CA -0.561 54.581 55.300 -0.263 0.000 1.081 75 M CB 0.612 32.773 32.600 -0.731 0.000 1.606 75 M HN 0.016 nan 8.290 nan 0.000 0.467 76 N N 3.167 121.829 118.700 -0.063 0.000 2.444 76 N HA -0.010 4.730 4.740 0.000 0.000 0.255 76 N C 0.571 176.131 175.510 0.083 0.000 1.255 76 N CA -0.188 52.874 53.050 0.020 0.000 0.933 76 N CB 0.431 38.919 38.487 0.001 0.000 1.143 76 N HN 0.772 nan 8.380 nan 0.000 0.453 77 Q N 0.261 120.138 119.800 0.128 0.000 2.124 77 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 77 Q C 1.526 177.594 176.000 0.113 0.000 0.977 77 Q CA 1.265 57.184 55.803 0.193 0.000 0.850 77 Q CB -0.216 28.652 28.738 0.216 0.000 0.901 77 Q HN 0.776 nan 8.270 nan 0.000 0.429 78 K N 0.632 120.974 120.400 -0.097 0.000 2.025 78 K HA -0.163 4.157 4.320 0.000 0.000 0.207 78 K C 1.464 177.995 176.600 -0.114 0.000 1.049 78 K CA 1.701 57.775 56.287 -0.355 0.000 0.933 78 K CB 0.071 32.199 32.500 -0.620 0.000 0.714 78 K HN 0.204 nan 8.250 nan 0.000 0.438 79 D N 0.142 120.506 120.400 -0.061 0.000 2.144 79 D HA -0.164 4.476 4.640 0.000 0.000 0.199 79 D C 1.677 178.002 176.300 0.042 0.000 0.984 79 D CA 0.820 54.801 54.000 -0.031 0.000 0.834 79 D CB -0.219 40.536 40.800 -0.076 0.000 0.955 79 D HN 0.136 nan 8.370 nan 0.000 0.465 80 F N 1.111 121.021 119.950 -0.066 0.000 2.102 80 F HA -0.057 4.470 4.527 0.000 0.000 0.298 80 F C 2.264 178.053 175.800 -0.019 0.000 1.105 80 F CA 0.689 58.644 58.000 -0.076 0.000 1.239 80 F CB -0.680 38.271 39.000 -0.081 0.000 0.991 80 F HN -0.078 nan 8.300 nan 0.000 0.474 81 L N -0.670 120.698 121.223 0.242 0.000 2.046 81 L HA -0.241 4.100 4.340 0.000 0.000 0.208 81 L C 2.677 179.623 176.870 0.126 0.000 1.077 81 L CA 1.691 56.623 54.840 0.155 0.000 0.747 81 L CB -0.849 41.295 42.059 0.141 0.000 0.896 81 L HN 0.241 nan 8.230 nan 0.000 0.432 82 S N -0.121 115.638 115.700 0.099 0.000 2.406 82 S HA -0.164 4.306 4.470 0.000 0.000 0.228 82 S C 1.970 176.635 174.600 0.107 0.000 1.020 82 S CA 0.727 58.975 58.200 0.080 0.000 0.965 82 S CB -0.285 62.940 63.200 0.042 0.000 0.798 82 S HN 0.277 nan 8.310 nan 0.000 0.488 83 L N 1.699 123.003 121.223 0.134 0.000 2.017 83 L HA 0.104 4.444 4.340 0.000 0.000 0.208 83 L C 2.232 179.229 176.870 0.211 0.000 1.073 83 L CA 1.734 56.672 54.840 0.163 0.000 0.745 83 L CB -0.725 41.428 42.059 0.157 0.000 0.894 83 L HN 0.410 nan 8.230 nan 0.000 0.432 84 I N -1.652 119.061 120.570 0.238 0.000 2.208 84 I HA -0.304 3.866 4.170 0.000 0.000 0.245 84 I C 2.339 178.535 176.117 0.132 0.000 1.097 84 I CA 1.215 62.643 61.300 0.213 0.000 1.363 84 I CB -0.337 37.768 38.000 0.176 0.000 1.051 84 I HN 0.101 nan 8.210 nan 0.000 0.413 85 V N 0.031 120.007 119.914 0.103 0.000 2.295 85 V HA -0.275 3.845 4.120 0.000 0.000 0.246 85 V C 2.514 178.643 176.094 0.058 0.000 1.049 85 V CA 2.175 64.513 62.300 0.064 0.000 1.024 85 V CB -0.487 31.370 31.823 0.056 0.000 0.648 85 V HN 0.381 nan 8.190 nan 0.000 0.447 86 S N -0.122 115.639 115.700 0.101 0.000 2.368 86 S HA -0.136 4.334 4.470 0.000 0.000 0.225 86 S C 1.864 176.528 174.600 0.106 0.000 1.030 86 S CA 1.707 59.985 58.200 0.129 0.000 0.999 86 S CB -0.347 62.962 63.200 0.181 0.000 0.844 86 S HN 0.504 nan 8.310 nan 0.000 0.459 87 I N 1.289 121.946 120.570 0.145 0.000 2.179 87 I HA -0.208 3.962 4.170 0.000 0.000 0.242 87 I C 2.140 178.385 176.117 0.214 0.000 1.088 87 I CA 1.182 62.597 61.300 0.191 0.000 1.357 87 I CB -0.421 37.704 38.000 0.209 0.000 1.051 87 I HN 0.228 nan 8.210 nan 0.000 0.409 88 L N 0.110 121.409 121.223 0.127 0.000 2.017 88 L HA -0.208 4.133 4.340 0.000 0.000 0.208 88 L C 2.795 179.673 176.870 0.013 0.000 1.073 88 L CA 1.447 56.344 54.840 0.095 0.000 0.745 88 L CB -0.562 41.517 42.059 0.033 0.000 0.894 88 L HN 0.154 nan 8.230 nan 0.000 0.432 89 R N -0.220 120.200 120.500 -0.134 0.000 2.105 89 R HA -0.165 4.176 4.340 0.000 0.000 0.239 89 R C 2.531 178.478 176.300 -0.589 0.000 1.135 89 R CA 1.699 57.553 56.100 -0.410 0.000 0.967 89 R CB -0.428 29.488 30.300 -0.639 0.000 0.861 89 R HN 0.469 nan 8.270 nan 0.000 0.442 90 S N -0.943 114.517 115.700 -0.401 0.000 2.481 90 S HA -0.118 4.352 4.470 0.000 0.000 0.231 90 S C 1.371 175.918 174.600 -0.089 0.000 0.996 90 S CA 0.282 58.391 58.200 -0.152 0.000 0.942 90 S CB -0.189 63.151 63.200 0.234 0.000 0.768 90 S HN 0.441 nan 8.310 nan 0.000 0.520 91 W N 2.001 123.295 121.300 -0.009 0.000 3.003 91 W HA 0.369 5.029 4.660 -0.000 0.000 0.257 91 W C 1.929 178.374 176.519 -0.123 0.000 1.308 91 W CA -0.390 56.930 57.345 -0.042 0.000 1.529 91 W CB -0.177 29.263 29.460 -0.034 0.000 1.115 91 W HN 0.260 nan 8.180 nan 0.000 0.659 92 N N 0.844 119.568 118.700 0.040 0.000 2.061 92 N HA -0.230 4.510 4.740 0.000 0.000 0.193 92 N C 1.555 177.056 175.510 -0.014 0.000 1.030 92 N CA 1.878 54.932 53.050 0.006 0.000 0.856 92 N CB -0.622 37.841 38.487 -0.039 0.000 1.023 92 N HN 0.205 nan 8.380 nan 0.000 0.424 93 E N 1.171 121.344 120.200 -0.046 0.000 2.017 93 E HA -0.072 4.278 4.350 0.000 0.000 0.193 93 E C -0.921 175.580 176.600 -0.166 0.000 0.997 93 E CA 1.388 57.791 56.400 0.004 0.000 0.804 93 E CB -0.933 28.851 29.700 0.140 0.000 0.757 93 E HN 0.276 nan 8.360 nan 0.000 0.448 94 P HA -0.132 nan 4.420 nan 0.000 0.218 94 P C 1.423 178.474 177.300 -0.414 0.000 1.149 94 P CA 1.186 63.566 63.100 -1.199 0.000 0.817 94 P CB -0.033 30.598 31.700 -1.783 0.000 0.785 95 L N -1.905 119.249 121.223 -0.115 0.000 2.056 95 L HA -0.169 4.171 4.340 0.000 0.000 0.207 95 L C 2.896 179.743 176.870 -0.038 0.000 1.078 95 L CA 1.430 56.265 54.840 -0.008 0.000 0.749 95 L CB -1.189 40.906 42.059 0.058 0.000 0.901 95 L HN -0.077 nan 8.230 nan 0.000 0.433 96 Y N 0.212 120.418 120.300 -0.156 0.000 2.128 96 Y HA -0.315 4.235 4.550 0.000 0.000 0.284 96 Y C 2.805 178.572 175.900 -0.222 0.000 1.154 96 Y CA 1.830 59.807 58.100 -0.204 0.000 1.149 96 Y CB -0.310 37.974 38.460 -0.292 0.000 0.976 96 Y HN 0.193 nan 8.280 nan 0.000 0.505 97 H N -0.595 118.410 119.070 -0.107 0.000 2.428 97 H HA -0.107 4.449 4.556 0.000 0.000 0.296 97 H C 2.231 177.486 175.328 -0.121 0.000 1.062 97 H CA 1.407 57.373 56.048 -0.136 0.000 1.350 97 H CB -0.456 29.363 29.762 0.097 0.000 1.403 97 H HN 0.438 nan 8.280 nan 0.000 0.533 98 L N 0.790 122.005 121.223 -0.013 0.000 1.990 98 L HA -0.157 4.183 4.340 0.000 0.000 0.213 98 L C 2.316 179.197 176.870 0.018 0.000 1.072 98 L CA 1.387 56.249 54.840 0.037 0.000 0.755 98 L CB -0.866 41.202 42.059 0.016 0.000 0.889 98 L HN -0.042 nan 8.230 nan 0.000 0.432 99 V N -0.656 119.212 119.914 -0.077 0.000 2.358 99 V HA -0.258 3.862 4.120 0.000 0.000 0.246 99 V C 2.465 178.482 176.094 -0.128 0.000 1.047 99 V CA 2.093 64.340 62.300 -0.087 0.000 1.035 99 V CB -1.038 30.721 31.823 -0.107 0.000 0.658 99 V HN 0.581 nan 8.190 nan 0.000 0.452 100 T N -0.421 113.972 114.554 -0.268 0.000 2.652 100 T HA -0.189 4.161 4.350 0.000 0.000 0.267 100 T C 1.905 176.567 174.700 -0.062 0.000 1.039 100 T CA 1.526 63.478 62.100 -0.247 0.000 1.153 100 T CB -0.284 68.297 68.868 -0.477 0.000 0.863 100 T HN 0.424 nan 8.240 nan 0.000 0.428 101 E N 0.661 120.871 120.200 0.016 0.000 2.085 101 E HA -0.083 4.267 4.350 0.000 0.000 0.194 101 E C 2.445 179.098 176.600 0.087 0.000 0.994 101 E CA 0.820 57.281 56.400 0.103 0.000 0.801 101 E CB -0.576 29.253 29.700 0.214 0.000 0.743 101 E HN 0.319 nan 8.360 nan 0.000 0.453 102 V N 0.767 120.725 119.914 0.073 0.000 2.591 102 V HA -0.117 4.003 4.120 0.000 0.000 0.249 102 V C 2.471 178.571 176.094 0.009 0.000 1.053 102 V CA 1.250 63.569 62.300 0.031 0.000 1.068 102 V CB -0.371 31.470 31.823 0.029 0.000 0.689 102 V HN 0.132 nan 8.190 nan 0.000 0.462 103 R N 0.353 120.854 120.500 0.001 0.000 2.148 103 R HA -0.048 4.292 4.340 0.000 0.000 0.223 103 R C 2.098 178.399 176.300 0.002 0.000 1.088 103 R CA 1.168 57.265 56.100 -0.004 0.000 0.985 103 R CB -0.357 29.931 30.300 -0.020 0.000 0.880 103 R HN 0.537 nan 8.270 nan 0.000 0.451 104 G N -0.019 108.785 108.800 0.007 0.000 2.920 104 G HA2 0.002 3.962 3.960 0.000 0.000 0.208 104 G HA3 0.002 3.962 3.960 0.000 0.000 0.208 104 G C 0.355 175.267 174.900 0.020 0.000 1.159 104 G CA -0.295 44.815 45.100 0.016 0.000 0.784 104 G HN 0.143 nan 8.290 nan 0.000 0.535 105 M N 1.113 120.723 119.600 0.016 0.000 2.185 105 M HA 0.131 4.611 4.480 0.000 0.000 0.357 105 M C 1.764 178.071 176.300 0.011 0.000 1.260 105 M CA -0.264 55.043 55.300 0.012 0.000 1.124 105 M CB 1.606 34.204 32.600 -0.002 0.000 1.600 105 M HN 0.321 nan 8.290 nan 0.000 0.467 106 Q N 1.642 121.450 119.800 0.013 0.000 2.135 106 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 106 Q C -0.178 175.829 176.000 0.012 0.000 0.981 106 Q CA 1.391 57.201 55.803 0.013 0.000 0.856 106 Q CB -0.115 28.631 28.738 0.013 0.000 0.902 106 Q HN 0.668 nan 8.270 nan 0.000 0.425 107 E N 0.734 120.942 120.200 0.013 0.000 3.786 107 E HA 0.464 4.814 4.350 0.000 0.000 0.215 107 E C -1.222 175.392 176.600 0.023 0.000 1.188 107 E CA -0.517 55.893 56.400 0.017 0.000 1.248 107 E CB 1.160 30.870 29.700 0.017 0.000 1.260 107 E HN 0.390 nan 8.360 nan 0.000 0.426 108 A N 2.716 125.547 122.820 0.017 0.000 2.498 108 A HA 0.224 4.544 4.320 0.000 0.000 0.239 108 A C -1.948 175.658 177.584 0.036 0.000 1.068 108 A CA -0.928 51.121 52.037 0.019 0.000 0.766 108 A CB -0.244 18.762 19.000 0.011 0.000 1.003 108 A HN 0.172 nan 8.150 nan 0.000 0.497 109 P HA 0.160 nan 4.420 nan 0.000 0.276 109 P C 0.251 177.576 177.300 0.043 0.000 1.264 109 P CA -0.059 63.083 63.100 0.070 0.000 0.769 109 P CB 1.280 33.066 31.700 0.142 0.000 0.840 110 E N 4.247 124.461 120.200 0.024 0.000 2.051 110 E HA -0.167 4.183 4.350 0.000 0.000 0.192 110 E C 1.956 178.567 176.600 0.017 0.000 0.991 110 E CA 1.908 58.318 56.400 0.017 0.000 0.799 110 E CB -0.773 28.932 29.700 0.009 0.000 0.748 110 E HN 0.476 nan 8.360 nan 0.000 0.449 111 A N 0.220 123.049 122.820 0.014 0.000 1.902 111 A HA -0.143 4.177 4.320 0.000 0.000 0.217 111 A C 2.356 179.955 177.584 0.025 0.000 1.181 111 A CA 1.561 53.605 52.037 0.012 0.000 0.623 111 A CB -0.690 18.311 19.000 0.002 0.000 0.818 111 A HN 0.331 nan 8.150 nan 0.000 0.443 112 I N -0.998 119.600 120.570 0.047 0.000 2.163 112 I HA -0.212 3.958 4.170 0.000 0.000 0.240 112 I C 2.369 178.510 176.117 0.040 0.000 1.081 112 I CA 1.125 62.463 61.300 0.064 0.000 1.353 112 I CB -0.317 37.759 38.000 0.127 0.000 1.054 112 I HN 0.378 nan 8.210 nan 0.000 0.407 113 L N 0.275 121.519 121.223 0.035 0.000 2.021 113 L HA -0.294 4.046 4.340 0.000 0.000 0.215 113 L C 2.652 179.530 176.870 0.014 0.000 1.074 113 L CA 2.202 57.054 54.840 0.021 0.000 0.760 113 L CB -0.947 41.122 42.059 0.017 0.000 0.889 113 L HN 0.265 nan 8.230 nan 0.000 0.433 114 S N -1.151 114.558 115.700 0.015 0.000 2.370 114 S HA -0.241 4.229 4.470 0.000 0.000 0.226 114 S C 2.060 176.666 174.600 0.011 0.000 1.033 114 S CA 1.738 59.946 58.200 0.014 0.000 1.011 114 S CB -0.201 63.008 63.200 0.014 0.000 0.852 114 S HN 0.582 nan 8.310 nan 0.000 0.457 115 K N 0.570 120.972 120.400 0.003 0.000 2.062 115 K HA 0.108 4.428 4.320 0.000 0.000 0.205 115 K C 2.479 179.070 176.600 -0.015 0.000 1.051 115 K CA 0.978 57.256 56.287 -0.015 0.000 0.941 115 K CB -0.381 32.102 32.500 -0.028 0.000 0.719 115 K HN 0.408 nan 8.250 nan 0.000 0.440 116 A N 1.200 124.017 122.820 -0.006 0.000 1.908 116 A HA -0.139 4.181 4.320 0.000 0.000 0.218 116 A C 2.368 179.948 177.584 -0.007 0.000 1.181 116 A CA 1.477 53.509 52.037 -0.009 0.000 0.627 116 A CB -0.719 18.284 19.000 0.004 0.000 0.818 116 A HN 0.067 nan 8.150 nan 0.000 0.445 117 V N 0.002 119.917 119.914 0.001 0.000 2.295 117 V HA -0.265 3.855 4.120 0.000 0.000 0.246 117 V C 2.441 178.547 176.094 0.019 0.000 1.049 117 V CA 2.249 64.553 62.300 0.006 0.000 1.024 117 V CB -0.798 31.031 31.823 0.009 0.000 0.648 117 V HN 0.625 nan 8.190 nan 0.000 0.447 118 E N -0.192 120.025 120.200 0.030 0.000 2.058 118 E HA -0.225 4.125 4.350 0.000 0.000 0.194 118 E C 2.174 178.807 176.600 0.055 0.000 0.997 118 E CA 1.681 58.119 56.400 0.063 0.000 0.801 118 E CB -0.203 29.557 29.700 0.100 0.000 0.746 118 E HN 0.569 nan 8.360 nan 0.000 0.450 119 I N 0.907 121.484 120.570 0.012 0.000 2.252 119 I HA -0.233 3.937 4.170 0.000 0.000 0.245 119 I C 2.634 178.746 176.117 -0.007 0.000 1.102 119 I CA 0.937 62.227 61.300 -0.016 0.000 1.385 119 I CB -0.223 37.733 38.000 -0.074 0.000 1.064 119 I HN 0.133 nan 8.210 nan 0.000 0.414 120 E N 1.232 121.431 120.200 -0.001 0.000 2.058 120 E HA -0.272 4.078 4.350 0.000 0.000 0.194 120 E C 1.982 178.594 176.600 0.019 0.000 0.997 120 E CA 1.648 58.055 56.400 0.012 0.000 0.801 120 E CB 0.075 29.784 29.700 0.016 0.000 0.746 120 E HN 0.538 nan 8.360 nan 0.000 0.450 121 E N -0.250 119.964 120.200 0.022 0.000 2.072 121 E HA -0.151 4.199 4.350 0.000 0.000 0.190 121 E C 2.307 178.917 176.600 0.017 0.000 0.982 121 E CA 0.613 57.025 56.400 0.020 0.000 0.803 121 E CB 0.025 29.737 29.700 0.020 0.000 0.755 121 E HN 0.248 nan 8.360 nan 0.000 0.453 122 Q N 0.256 120.075 119.800 0.031 0.000 2.124 122 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 122 Q C 2.255 178.264 176.000 0.014 0.000 0.977 122 Q CA 1.293 57.116 55.803 0.033 0.000 0.850 122 Q CB -0.475 28.322 28.738 0.099 0.000 0.901 122 Q HN 0.263 nan 8.270 nan 0.000 0.429 123 T N 1.686 116.243 114.554 0.005 0.000 2.720 123 T HA -0.144 4.206 4.350 0.000 0.000 0.268 123 T C 1.788 176.485 174.700 -0.005 0.000 1.037 123 T CA 1.489 63.584 62.100 -0.008 0.000 1.144 123 T CB -0.032 68.829 68.868 -0.012 0.000 0.864 123 T HN 0.310 nan 8.240 nan 0.000 0.444 124 K N 0.820 121.219 120.400 -0.002 0.000 2.026 124 K HA -0.020 4.300 4.320 0.000 0.000 0.208 124 K C 2.607 179.198 176.600 -0.014 0.000 1.048 124 K CA 1.079 57.361 56.287 -0.007 0.000 0.929 124 K CB -0.157 32.340 32.500 -0.004 0.000 0.713 124 K HN 0.208 nan 8.250 nan 0.000 0.439 125 R N 0.611 121.103 120.500 -0.014 0.000 2.091 125 R HA -0.151 4.189 4.340 0.000 0.000 0.238 125 R C 2.365 178.648 176.300 -0.029 0.000 1.136 125 R CA 1.199 57.286 56.100 -0.023 0.000 0.959 125 R CB -0.473 29.811 30.300 -0.026 0.000 0.856 125 R HN 0.122 nan 8.270 nan 0.000 0.437 126 L N 0.941 122.149 121.223 -0.024 0.000 2.017 126 L HA -0.136 4.204 4.340 0.000 0.000 0.208 126 L C 2.079 178.927 176.870 -0.037 0.000 1.073 126 L CA 1.480 56.302 54.840 -0.031 0.000 0.745 126 L CB -0.673 41.372 42.059 -0.022 0.000 0.894 126 L HN 0.113 nan 8.230 nan 0.000 0.432 127 L N -0.174 121.033 121.223 -0.027 0.000 2.079 127 L HA -0.235 4.105 4.340 0.000 0.000 0.210 127 L C 2.371 179.221 176.870 -0.033 0.000 1.081 127 L CA 1.850 56.674 54.840 -0.027 0.000 0.752 127 L CB -0.666 41.380 42.059 -0.023 0.000 0.896 127 L HN 0.432 nan 8.230 nan 0.000 0.433 128 E N -1.036 119.144 120.200 -0.033 0.000 2.077 128 E HA -0.207 4.143 4.350 0.000 0.000 0.193 128 E C 2.193 178.763 176.600 -0.050 0.000 0.989 128 E CA 0.969 57.348 56.400 -0.035 0.000 0.800 128 E CB -0.112 29.570 29.700 -0.030 0.000 0.746 128 E HN 0.392 nan 8.360 nan 0.000 0.452 129 R N 0.139 120.602 120.500 -0.062 0.000 2.081 129 R HA -0.076 4.264 4.340 0.000 0.000 0.235 129 R C 2.150 178.375 176.300 -0.124 0.000 1.131 129 R CA 1.020 57.063 56.100 -0.094 0.000 0.960 129 R CB -0.409 29.828 30.300 -0.105 0.000 0.856 129 R HN 0.268 nan 8.270 nan 0.000 0.436 130 M N 0.783 120.320 119.600 -0.104 0.000 2.175 130 M HA -0.072 4.409 4.480 0.000 0.000 0.264 130 M C 1.849 178.104 176.300 -0.074 0.000 1.063 130 M CA 1.372 56.606 55.300 -0.110 0.000 1.119 130 M CB -0.762 31.802 32.600 -0.061 0.000 1.377 130 M HN 0.145 nan 8.290 nan 0.000 0.415 131 E N 0.143 120.314 120.200 -0.048 0.000 2.110 131 E HA -0.126 4.224 4.350 0.000 0.000 0.193 131 E C 2.168 178.748 176.600 -0.033 0.000 0.988 131 E CA 0.887 57.272 56.400 -0.025 0.000 0.804 131 E CB -0.107 29.584 29.700 -0.015 0.000 0.745 131 E HN 0.427 nan 8.360 nan 0.000 0.458 132 L N 0.488 121.679 121.223 -0.054 0.000 2.056 132 L HA -0.182 4.158 4.340 0.000 0.000 0.207 132 L C 2.410 179.235 176.870 -0.075 0.000 1.078 132 L CA 0.918 55.723 54.840 -0.058 0.000 0.749 132 L CB -0.386 41.633 42.059 -0.065 0.000 0.901 132 L HN 0.171 nan 8.230 nan 0.000 0.433 133 I N -0.714 119.778 120.570 -0.130 0.000 2.163 133 I HA -0.287 3.883 4.170 0.000 0.000 0.243 133 I C 2.464 178.551 176.117 -0.049 0.000 1.085 133 I CA 1.202 62.405 61.300 -0.162 0.000 1.347 133 I CB -0.346 37.425 38.000 -0.381 0.000 1.044 133 I HN 0.005 nan 8.210 nan 0.000 0.408 134 V N 0.062 119.970 119.914 -0.010 0.000 2.392 134 V HA -0.277 3.843 4.120 0.000 0.000 0.249 134 V C 2.481 178.613 176.094 0.063 0.000 1.059 134 V CA 2.157 64.500 62.300 0.072 0.000 1.051 134 V CB -0.594 31.271 31.823 0.070 0.000 0.658 134 V HN 0.386 nan 8.190 nan 0.000 0.455 135 S N -0.999 114.714 115.700 0.021 0.000 2.383 135 S HA -0.187 4.283 4.470 0.000 0.000 0.227 135 S C 2.022 176.623 174.600 0.001 0.000 1.026 135 S CA 0.996 59.206 58.200 0.016 0.000 0.981 135 S CB -0.246 62.956 63.200 0.003 0.000 0.818 135 S HN 0.538 nan 8.310 nan 0.000 0.472 136 Q N 0.663 120.453 119.800 -0.016 0.000 2.046 136 Q HA 0.029 4.369 4.340 0.000 0.000 0.200 136 Q C 2.401 178.367 176.000 -0.057 0.000 0.975 136 Q CA 1.129 56.915 55.803 -0.028 0.000 0.836 136 Q CB -0.695 28.027 28.738 -0.027 0.000 0.896 136 Q HN 0.442 nan 8.270 nan 0.000 0.428 137 V N -0.487 119.379 119.914 -0.079 0.000 2.725 137 V HA -0.102 4.018 4.120 0.000 0.000 0.247 137 V C 0.062 175.832 176.094 -0.539 0.000 1.058 137 V CA 1.089 63.236 62.300 -0.254 0.000 1.080 137 V CB -0.260 31.448 31.823 -0.192 0.000 0.713 137 V HN 0.336 nan 8.190 nan 0.000 0.465 138 H N -0.908 118.179 119.070 0.028 0.000 2.488 138 H HA 0.295 4.851 4.556 0.000 0.000 0.237 138 H C -2.190 173.149 175.328 0.018 0.000 1.395 138 H CA -1.339 54.724 56.048 0.025 0.000 1.491 138 H CB 0.918 30.699 29.762 0.032 0.000 1.567 138 H HN 0.159 nan 8.280 nan 0.000 0.508 139 P HA -0.097 nan 4.420 nan 0.000 0.226 139 P C -0.085 177.245 177.300 0.049 0.000 1.153 139 P CA 1.007 64.132 63.100 0.042 0.000 0.777 139 P CB 0.457 32.166 31.700 0.016 0.000 0.794 140 E N -0.761 119.478 120.200 0.064 0.000 3.786 140 E HA 0.139 4.489 4.350 0.000 0.000 0.215 140 E C -0.502 176.133 176.600 0.059 0.000 1.188 140 E CA -0.243 56.187 56.400 0.051 0.000 1.248 140 E CB 0.233 29.956 29.700 0.039 0.000 1.260 140 E HN 0.080 nan 8.360 nan 0.000 0.426 141 T N -0.574 114.018 114.554 0.064 0.000 2.909 141 T HA 0.222 4.572 4.350 0.000 0.000 0.286 141 T C 0.327 175.046 174.700 0.032 0.000 1.002 141 T CA -1.201 60.925 62.100 0.045 0.000 1.074 141 T CB 0.984 69.874 68.868 0.037 0.000 0.984 141 T HN 0.162 nan 8.240 nan 0.000 0.495 142 K N 1.928 122.342 120.400 0.022 0.000 2.466 142 K HA -0.042 4.278 4.320 0.000 0.000 0.278 142 K C -0.380 176.234 176.600 0.024 0.000 1.048 142 K CA 0.118 56.417 56.287 0.020 0.000 1.088 142 K CB 0.012 32.521 32.500 0.014 0.000 0.884 142 K HN 0.785 nan 8.250 nan 0.000 0.478 143 E N 2.815 123.031 120.200 0.026 0.000 1.858 143 E HA 0.002 4.352 4.350 0.000 0.000 0.267 143 E C -0.394 176.225 176.600 0.032 0.000 1.215 143 E CA -0.476 55.943 56.400 0.031 0.000 0.952 143 E CB 0.097 29.814 29.700 0.028 0.000 1.058 143 E HN 0.467 nan 8.360 nan 0.000 0.407 144 N N 3.635 122.357 118.700 0.038 0.000 2.479 144 N HA 0.038 4.779 4.740 0.000 0.000 0.261 144 N C -1.341 174.206 175.510 0.061 0.000 0.979 144 N CA -0.508 52.565 53.050 0.038 0.000 0.930 144 N CB 1.403 39.907 38.487 0.028 0.000 1.172 144 N HN 0.498 nan 8.380 nan 0.000 0.499 145 E N 4.251 124.491 120.200 0.065 0.000 2.055 145 E HA 0.382 4.732 4.350 0.000 0.000 0.274 145 E C -1.017 175.621 176.600 0.064 0.000 0.949 145 E CA -0.423 56.045 56.400 0.113 0.000 0.775 145 E CB 0.648 30.430 29.700 0.136 0.000 1.097 145 E HN 0.611 nan 8.360 nan 0.000 0.404 146 I N 5.438 126.067 120.570 0.098 0.000 2.610 146 I HA 0.384 4.554 4.170 0.000 0.000 0.289 146 I C -1.854 174.338 176.117 0.124 0.000 1.163 146 I CA -0.623 60.680 61.300 0.004 0.000 1.044 146 I CB 1.016 39.018 38.000 0.003 0.000 1.251 146 I HN 0.508 nan 8.210 nan 0.000 0.424 147 Y N 5.675 126.002 120.300 0.046 0.000 2.656 147 Y HA 0.826 5.376 4.550 -0.000 0.000 0.334 147 Y C -3.040 172.901 175.900 0.069 0.000 1.179 147 Y CA -2.441 55.697 58.100 0.062 0.000 1.050 147 Y CB 0.190 38.695 38.460 0.074 0.000 1.308 147 Y HN 0.274 nan 8.280 nan 0.000 0.456 148 P HA 0.301 nan 4.420 nan 0.000 0.279 148 P C -0.834 176.645 177.300 0.300 0.000 1.239 148 P CA -0.334 62.898 63.100 0.220 0.000 0.789 148 P CB 1.887 33.712 31.700 0.208 0.000 0.933 149 V N 3.378 123.380 119.914 0.147 0.000 2.465 149 V HA 0.158 4.278 4.120 0.000 0.000 0.279 149 V C 0.000 176.152 176.094 0.097 0.000 1.045 149 V CA -0.453 61.915 62.300 0.113 0.000 0.938 149 V CB 0.792 32.621 31.823 0.009 0.000 0.986 149 V HN 0.650 nan 8.190 nan 0.000 0.467 150 W N 5.127 126.270 121.300 -0.260 0.000 2.365 150 W HA 0.552 5.212 4.660 -0.000 0.000 0.316 150 W C 0.391 176.774 176.519 -0.227 0.000 1.164 150 W CA -0.387 56.682 57.345 -0.460 0.000 1.204 150 W CB 1.486 30.419 29.460 -0.879 0.000 1.213 150 W HN 0.556 nan 8.180 nan 0.000 0.539 151 S N 3.512 118.718 115.700 -0.822 0.000 2.512 151 S HA 0.321 4.791 4.470 0.000 0.000 0.161 151 S C 0.023 173.945 174.600 -1.130 0.000 1.383 151 S CA -0.374 57.329 58.200 -0.828 0.000 1.248 151 S CB 0.418 63.395 63.200 -0.372 0.000 1.488 151 S HN 0.829 nan 8.310 nan 0.000 0.382 152 G N 0.664 108.194 108.800 -2.117 0.000 3.575 152 G HA2 0.301 4.261 3.960 0.000 0.000 0.273 152 G HA3 0.301 4.261 3.960 0.000 0.000 0.273 152 G C 0.757 175.154 174.900 -0.838 0.000 1.053 152 G CA -0.260 44.125 45.100 -1.192 0.000 0.803 152 G HN 0.490 nan 8.290 nan 0.000 0.528 153 L N 1.449 122.124 121.223 -0.913 0.000 2.083 153 L HA 0.123 4.463 4.340 0.000 0.000 0.209 153 L C -0.198 176.545 176.870 -0.211 0.000 1.083 153 L CA 1.875 56.509 54.840 -0.344 0.000 0.752 153 L CB -0.550 41.315 42.059 -0.323 0.000 0.899 153 L HN 0.011 nan 8.230 nan 0.000 0.433 154 P HA -0.077 nan 4.420 nan 0.000 0.218 154 P C 1.763 179.009 177.300 -0.090 0.000 1.149 154 P CA 1.459 64.482 63.100 -0.128 0.000 0.817 154 P CB -0.015 31.610 31.700 -0.125 0.000 0.785 155 S N -0.664 114.967 115.700 -0.115 0.000 2.423 155 S HA -0.019 4.451 4.470 0.000 0.000 0.231 155 S C 1.745 176.325 174.600 -0.033 0.000 1.014 155 S CA 0.811 58.976 58.200 -0.057 0.000 0.965 155 S CB -0.910 62.258 63.200 -0.055 0.000 0.785 155 S HN 0.148 nan 8.310 nan 0.000 0.495 156 L N 0.879 122.050 121.223 -0.087 0.000 2.291 156 L HA -0.034 4.306 4.340 0.000 0.000 0.214 156 L C 2.438 179.345 176.870 0.062 0.000 1.120 156 L CA 0.941 55.697 54.840 -0.139 0.000 0.799 156 L CB -0.351 41.546 42.059 -0.270 0.000 0.925 156 L HN 0.347 nan 8.230 nan 0.000 0.446 157 Q N -0.715 119.103 119.800 0.030 0.000 2.354 157 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 157 Q C 0.697 176.731 176.000 0.057 0.000 0.933 157 Q CA -0.152 55.684 55.803 0.054 0.000 0.901 157 Q CB 0.300 29.049 28.738 0.018 0.000 1.007 157 Q HN 0.402 nan 8.270 nan 0.000 0.495 158 M N 0.037 119.666 119.600 0.049 0.000 2.199 158 M HA -0.202 4.278 4.480 0.000 0.000 0.346 158 M C 1.024 177.362 176.300 0.063 0.000 1.120 158 M CA 0.181 55.511 55.300 0.050 0.000 0.932 158 M CB 0.562 33.196 32.600 0.057 0.000 1.724 158 M HN 0.187 nan 8.290 nan 0.000 0.465 159 A N 2.139 124.988 122.820 0.048 0.000 1.970 159 A HA -0.054 4.266 4.320 0.000 0.000 0.216 159 A C 0.724 178.340 177.584 0.052 0.000 1.170 159 A CA 0.715 52.780 52.037 0.047 0.000 0.645 159 A CB -0.259 18.762 19.000 0.034 0.000 0.816 159 A HN 0.836 nan 8.150 nan 0.000 0.447 160 D N 0.556 120.988 120.400 0.053 0.000 2.402 160 D HA -0.009 4.631 4.640 0.000 0.000 0.268 160 D C 1.096 177.446 176.300 0.083 0.000 1.294 160 D CA 0.353 54.389 54.000 0.060 0.000 0.945 160 D CB 0.301 41.133 40.800 0.053 0.000 1.112 160 D HN 0.520 nan 8.370 nan 0.000 0.517 161 E N 3.088 123.335 120.200 0.080 0.000 2.130 161 E HA -0.286 4.064 4.350 0.000 0.000 0.196 161 E C 1.370 178.056 176.600 0.143 0.000 0.998 161 E CA 1.193 57.650 56.400 0.094 0.000 0.806 161 E CB 0.150 29.895 29.700 0.075 0.000 0.738 161 E HN 0.739 nan 8.360 nan 0.000 0.459 162 E N -0.370 119.921 120.200 0.152 0.000 2.107 162 E HA -0.108 4.242 4.350 0.000 0.000 0.191 162 E C 1.982 178.738 176.600 0.261 0.000 0.982 162 E CA 1.093 57.631 56.400 0.230 0.000 0.809 162 E CB 0.061 29.849 29.700 0.148 0.000 0.756 162 E HN 0.140 nan 8.360 nan 0.000 0.459 163 S N 0.596 116.397 115.700 0.169 0.000 2.402 163 S HA -0.126 4.344 4.470 0.000 0.000 0.229 163 S C 1.826 176.543 174.600 0.194 0.000 1.021 163 S CA 0.919 59.214 58.200 0.159 0.000 0.974 163 S CB -0.188 63.069 63.200 0.095 0.000 0.800 163 S HN 0.255 nan 8.310 nan 0.000 0.484 164 R N 0.918 121.536 120.500 0.197 0.000 2.057 164 R HA 0.073 4.413 4.340 0.000 0.000 0.229 164 R C 2.103 178.607 176.300 0.341 0.000 1.136 164 R CA 1.041 57.285 56.100 0.240 0.000 0.952 164 R CB -0.336 30.089 30.300 0.209 0.000 0.848 164 R HN 0.336 nan 8.270 nan 0.000 0.430 165 L N 0.332 121.720 121.223 0.275 0.000 2.201 165 L HA -0.124 4.216 4.340 0.000 0.000 0.212 165 L C 2.629 179.665 176.870 0.278 0.000 1.105 165 L CA 1.142 56.133 54.840 0.251 0.000 0.775 165 L CB -0.333 41.746 42.059 0.034 0.000 0.913 165 L HN 0.287 nan 8.230 nan 0.000 0.440 166 S N -0.135 115.808 115.700 0.406 0.000 2.368 166 S HA -0.150 4.320 4.470 0.000 0.000 0.224 166 S C 2.161 176.973 174.600 0.355 0.000 1.029 166 S CA 1.155 59.657 58.200 0.502 0.000 0.988 166 S CB -0.028 63.485 63.200 0.521 0.000 0.838 166 S HN 0.426 nan 8.310 nan 0.000 0.462 167 A N -0.065 122.909 122.820 0.257 0.000 1.933 167 A HA 0.010 4.330 4.320 0.000 0.000 0.218 167 A C 1.925 179.568 177.584 0.098 0.000 1.175 167 A CA 1.474 53.600 52.037 0.148 0.000 0.628 167 A CB -1.044 17.986 19.000 0.051 0.000 0.814 167 A HN 0.680 nan 8.150 nan 0.000 0.444 168 Y N -2.089 118.251 120.300 0.067 0.000 2.163 168 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 168 Y C 2.319 178.054 175.900 -0.275 0.000 1.136 168 Y CA 1.869 59.890 58.100 -0.131 0.000 1.147 168 Y CB -0.812 37.483 38.460 -0.274 0.000 0.987 168 Y HN 0.476 nan 8.280 nan 0.000 0.509 169 Y N 1.385 121.603 120.300 -0.136 0.000 2.069 169 Y HA -0.397 4.153 4.550 0.001 0.000 0.278 169 Y C 2.113 178.123 175.900 0.183 0.000 1.175 169 Y CA 2.112 60.215 58.100 0.005 0.000 1.134 169 Y CB -0.487 38.104 38.460 0.218 0.000 0.965 169 Y HN 0.110 nan 8.280 nan 0.000 0.498 170 N N 0.400 119.352 118.700 0.420 0.000 2.120 170 N HA -0.201 4.539 4.740 0.000 0.000 0.188 170 N C 1.978 177.677 175.510 0.314 0.000 1.024 170 N CA 1.456 54.722 53.050 0.360 0.000 0.852 170 N CB -0.711 37.957 38.487 0.302 0.000 1.003 170 N HN 0.511 nan 8.380 nan 0.000 0.424 171 L N 0.536 121.898 121.223 0.233 0.000 2.017 171 L HA -0.060 4.280 4.340 0.000 0.000 0.208 171 L C 1.816 178.823 176.870 0.227 0.000 1.073 171 L CA 1.061 56.060 54.840 0.266 0.000 0.745 171 L CB -0.146 42.007 42.059 0.156 0.000 0.894 171 L HN 0.125 nan 8.230 nan 0.000 0.432 172 L N -0.904 120.371 121.223 0.087 0.000 2.156 172 L HA -0.228 4.112 4.340 0.000 0.000 0.208 172 L C 2.556 179.462 176.870 0.059 0.000 1.095 172 L CA 1.359 56.229 54.840 0.049 0.000 0.770 172 L CB -0.876 41.169 42.059 -0.023 0.000 0.914 172 L HN 0.482 nan 8.230 nan 0.000 0.439 173 H N -0.530 118.490 119.070 -0.084 0.000 2.353 173 H HA -0.170 4.386 4.556 0.000 0.000 0.300 173 H C 2.322 177.539 175.328 -0.185 0.000 1.090 173 H CA 2.159 57.993 56.048 -0.357 0.000 1.327 173 H CB -0.162 29.431 29.762 -0.283 0.000 1.383 173 H HN 0.258 nan 8.280 nan 0.000 0.508 174 c N 0.090 118.698 118.600 0.014 0.000 2.440 174 c HA -0.032 4.538 4.570 0.000 0.000 0.278 174 c C 2.753 176.846 174.090 0.005 0.000 1.295 174 c CA 0.681 57.052 56.329 0.070 0.000 1.738 174 c CB -1.094 41.670 42.510 0.422 0.000 1.987 174 c HN 0.668 nan 8.230 nan 0.000 0.492 175 L N 1.720 122.872 121.223 -0.117 0.000 2.056 175 L HA -0.077 4.263 4.340 0.000 0.000 0.207 175 L C 2.704 179.276 176.870 -0.495 0.000 1.078 175 L CA 1.882 56.308 54.840 -0.691 0.000 0.749 175 L CB -0.877 40.824 42.059 -0.597 0.000 0.901 175 L HN 0.287 nan 8.230 nan 0.000 0.433 176 R N -0.554 119.732 120.500 -0.358 0.000 2.105 176 R HA -0.229 4.111 4.340 0.000 0.000 0.239 176 R C 2.558 178.664 176.300 -0.322 0.000 1.135 176 R CA 1.858 57.758 56.100 -0.333 0.000 0.967 176 R CB -0.330 29.735 30.300 -0.392 0.000 0.861 176 R HN 0.432 nan 8.270 nan 0.000 0.442 177 R N -0.032 120.248 120.500 -0.365 0.000 2.066 177 R HA -0.119 4.221 4.340 0.000 0.000 0.232 177 R C 1.273 177.451 176.300 -0.204 0.000 1.131 177 R CA 2.042 57.966 56.100 -0.293 0.000 0.955 177 R CB -0.161 29.941 30.300 -0.330 0.000 0.851 177 R HN 0.225 nan 8.270 nan 0.000 0.432 178 D N -0.036 120.232 120.400 -0.220 0.000 2.183 178 D HA -0.106 4.534 4.640 0.000 0.000 0.203 178 D C 2.040 178.185 176.300 -0.260 0.000 0.969 178 D CA 1.605 55.498 54.000 -0.179 0.000 0.842 178 D CB -0.069 40.705 40.800 -0.043 0.000 0.957 178 D HN 0.347 nan 8.370 nan 0.000 0.484 179 S N -0.188 115.303 115.700 -0.348 0.000 2.368 179 S HA -0.238 4.232 4.470 0.000 0.000 0.225 179 S C 2.007 176.474 174.600 -0.222 0.000 1.030 179 S CA 1.119 59.141 58.200 -0.298 0.000 0.999 179 S CB -0.658 62.346 63.200 -0.327 0.000 0.844 179 S HN 0.355 nan 8.310 nan 0.000 0.459 180 H N 2.212 121.123 119.070 -0.265 0.000 2.353 180 H HA -0.012 4.545 4.556 0.001 0.000 0.300 180 H C 2.210 177.390 175.328 -0.246 0.000 1.090 180 H CA 2.009 57.919 56.048 -0.230 0.000 1.327 180 H CB -0.391 29.242 29.762 -0.216 0.000 1.383 180 H HN 0.557 nan 8.280 nan 0.000 0.508 181 K N 0.291 120.600 120.400 -0.151 0.000 2.032 181 K HA -0.110 4.210 4.320 0.000 0.000 0.209 181 K C 2.503 178.732 176.600 -0.618 0.000 1.048 181 K CA 1.607 57.659 56.287 -0.392 0.000 0.927 181 K CB -0.098 32.166 32.500 -0.393 0.000 0.712 181 K HN 0.252 nan 8.250 nan 0.000 0.441 182 I N 1.129 121.485 120.570 -0.356 0.000 2.252 182 I HA -0.244 3.926 4.170 0.000 0.000 0.245 182 I C 2.109 178.148 176.117 -0.131 0.000 1.102 182 I CA 1.489 62.683 61.300 -0.177 0.000 1.385 182 I CB -0.270 37.673 38.000 -0.094 0.000 1.064 182 I HN 0.314 nan 8.210 nan 0.000 0.414 183 D N 0.744 121.027 120.400 -0.194 0.000 2.123 183 D HA -0.257 4.383 4.640 0.000 0.000 0.196 183 D C 1.910 178.116 176.300 -0.157 0.000 0.992 183 D CA 1.770 55.671 54.000 -0.164 0.000 0.833 183 D CB -0.146 40.514 40.800 -0.234 0.000 0.954 183 D HN 0.260 nan 8.370 nan 0.000 0.455 184 N N -2.151 116.396 118.700 -0.255 0.000 2.216 184 N HA -0.162 4.578 4.740 0.000 0.000 0.183 184 N C 1.344 176.881 175.510 0.046 0.000 1.017 184 N CA 0.531 53.499 53.050 -0.137 0.000 0.861 184 N CB -0.014 38.382 38.487 -0.151 0.000 0.986 184 N HN 0.132 nan 8.380 nan 0.000 0.428 185 Y N 0.614 120.861 120.300 -0.088 0.000 2.224 185 Y HA -0.099 4.451 4.550 -0.000 0.000 0.289 185 Y C 2.014 177.753 175.900 -0.269 0.000 1.146 185 Y CA 0.400 58.372 58.100 -0.214 0.000 1.182 185 Y CB -0.860 37.519 38.460 -0.134 0.000 0.983 185 Y HN 0.166 nan 8.280 nan 0.000 0.524 186 L N 0.530 121.783 121.223 0.050 0.000 2.093 186 L HA -0.137 4.203 4.340 0.000 0.000 0.208 186 L C 2.038 178.951 176.870 0.071 0.000 1.085 186 L CA 1.735 56.622 54.840 0.079 0.000 0.755 186 L CB -0.650 41.464 42.059 0.092 0.000 0.904 186 L HN -0.004 nan 8.230 nan 0.000 0.435 187 K N -0.841 119.575 120.400 0.026 0.000 2.057 187 K HA -0.149 4.171 4.320 0.000 0.000 0.207 187 K C 2.082 178.661 176.600 -0.035 0.000 1.049 187 K CA 1.594 57.885 56.287 0.005 0.000 0.931 187 K CB -0.314 32.186 32.500 0.001 0.000 0.714 187 K HN 0.269 nan 8.250 nan 0.000 0.440 188 L N 0.829 122.025 121.223 -0.046 0.000 1.989 188 L HA -0.239 4.101 4.340 0.000 0.000 0.211 188 L C 2.305 179.093 176.870 -0.137 0.000 1.071 188 L CA 1.334 56.130 54.840 -0.073 0.000 0.749 188 L CB -0.372 41.636 42.059 -0.084 0.000 0.890 188 L HN 0.188 nan 8.230 nan 0.000 0.431 189 L N -0.518 120.582 121.223 -0.205 0.000 2.046 189 L HA -0.258 4.082 4.340 0.000 0.000 0.208 189 L C 2.682 179.328 176.870 -0.374 0.000 1.077 189 L CA 1.280 55.996 54.840 -0.207 0.000 0.747 189 L CB -0.497 41.500 42.059 -0.103 0.000 0.896 189 L HN 0.271 nan 8.230 nan 0.000 0.432 190 K N -0.259 119.862 120.400 -0.465 0.000 2.044 190 K HA -0.251 4.069 4.320 0.000 0.000 0.210 190 K C 2.221 178.591 176.600 -0.384 0.000 1.049 190 K CA 2.208 58.017 56.287 -0.797 0.000 0.927 190 K CB -0.231 32.060 32.500 -0.348 0.000 0.713 190 K HN 0.364 nan 8.250 nan 0.000 0.443 191 c N 0.072 118.583 118.600 -0.148 0.000 2.446 191 c HA -0.028 4.542 4.570 0.000 0.000 0.277 191 c C 2.775 176.838 174.090 -0.044 0.000 1.275 191 c CA 0.839 57.164 56.329 -0.006 0.000 1.727 191 c CB -0.866 41.634 42.510 -0.015 0.000 2.010 191 c HN 0.571 nan 8.230 nan 0.000 0.486 192 R N 0.703 121.145 120.500 -0.098 0.000 2.066 192 R HA -0.038 4.302 4.340 0.000 0.000 0.232 192 R C 1.968 178.209 176.300 -0.099 0.000 1.131 192 R CA 1.654 57.714 56.100 -0.068 0.000 0.955 192 R CB -0.251 30.021 30.300 -0.047 0.000 0.851 192 R HN 0.491 nan 8.270 nan 0.000 0.432 193 I N -0.103 120.354 120.570 -0.189 0.000 2.235 193 I HA -0.202 3.968 4.170 0.000 0.000 0.241 193 I C 2.136 178.109 176.117 -0.239 0.000 1.085 193 I CA 1.132 62.319 61.300 -0.190 0.000 1.378 193 I CB -0.111 37.766 38.000 -0.206 0.000 1.076 193 I HN 0.190 nan 8.210 nan 0.000 0.415 194 I N -0.262 120.073 120.570 -0.392 0.000 2.406 194 I HA -0.202 3.968 4.170 0.000 0.000 0.249 194 I C 1.781 177.579 176.117 -0.530 0.000 1.122 194 I CA 1.139 62.132 61.300 -0.512 0.000 1.431 194 I CB -0.186 37.372 38.000 -0.737 0.000 1.087 194 I HN 0.311 nan 8.210 nan 0.000 0.424 195 H N -0.380 118.622 119.070 -0.114 0.000 2.784 195 H HA 0.181 4.737 4.556 0.000 0.000 0.273 195 H C 0.145 175.437 175.328 -0.059 0.000 1.112 195 H CA -0.091 55.910 56.048 -0.078 0.000 1.162 195 H CB 0.169 29.883 29.762 -0.079 0.000 1.586 195 H HN 0.190 nan 8.280 nan 0.000 0.548 196 N N 2.133 120.838 118.700 0.009 0.000 2.727 196 N HA -0.258 4.482 4.740 0.000 0.000 0.249 196 N C -0.830 174.693 175.510 0.021 0.000 1.048 196 N CA 0.821 53.875 53.050 0.007 0.000 0.714 196 N CB -1.431 37.059 38.487 0.005 0.000 0.959 196 N HN 0.382 nan 8.380 nan 0.000 0.544 197 N N -0.925 117.791 118.700 0.026 0.000 2.758 197 N HA -0.201 4.539 4.740 0.000 0.000 0.248 197 N C -1.174 174.345 175.510 0.014 0.000 1.076 197 N CA 1.034 54.094 53.050 0.017 0.000 0.696 197 N CB -1.407 37.088 38.487 0.013 0.000 0.979 197 N HN 0.639 nan 8.380 nan 0.000 0.550 198 N N -0.445 118.269 118.700 0.024 0.000 2.571 198 N HA 0.136 4.876 4.740 0.000 0.000 0.298 198 N C 0.049 175.516 175.510 -0.071 0.000 1.671 198 N CA -0.264 52.781 53.050 -0.008 0.000 0.900 198 N CB 0.322 38.815 38.487 0.009 0.000 1.365 198 N HN 0.217 nan 8.380 nan 0.000 0.493 199 c N 0.000 118.539 118.600 -0.102 0.000 2.653 199 c HA 0.000 4.570 4.570 0.000 0.000 0.325 199 c CA 0.000 56.202 56.329 -0.211 0.000 1.963 199 c CB 0.000 42.414 42.510 -0.161 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568