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 1ssp_1_E DATA FIRST_RESID 82 DATA SEQUENCE MEFFGESWKK HLSGEFGKPY FIKLMGFVAE ERKHYTVYPP PHQVFTWTQM DATA SEQUENCE CDIKDVKVVI LGQDPYHGPN QAHGLCFSVQ RPVPPPPSLE NIYKELSTDI DATA SEQUENCE EDFVHPGHGD LSGWAKQGVL LLNAVLTVRA HQANSHKERG WEQFTDAVVS DATA SEQUENCE WLNQNSNGLV FLLWGSYAQK KGSAIDRKRH HVLQTAHPSP LSVYRGFFGC DATA SEQUENCE RHFSKTNELL QKSGKKPIDW KEL 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 82 M HA 0.000 nan 4.480 nan 0.000 0.227 82 M C 0.000 176.338 176.300 0.063 0.000 1.140 82 M CA 0.000 55.331 55.300 0.051 0.000 0.988 82 M CB 0.000 32.631 32.600 0.052 0.000 1.302 83 E N 2.534 122.794 120.200 0.099 0.000 1.958 83 E HA 0.481 4.829 4.350 -0.003 0.000 0.166 83 E C 0.092 176.887 176.600 0.324 0.000 1.340 83 E CA -0.426 56.064 56.400 0.150 0.000 0.910 83 E CB 0.727 30.409 29.700 -0.029 0.000 2.030 83 E HN 0.585 nan 8.360 nan 0.000 0.534 84 F N 0.120 120.112 119.950 0.069 0.000 2.075 84 F HA -0.006 4.519 4.527 -0.002 0.000 0.297 84 F C 0.955 176.702 175.800 -0.089 0.000 1.113 84 F CA 0.511 58.532 58.000 0.035 0.000 1.218 84 F CB 0.026 39.092 39.000 0.110 0.000 0.984 84 F HN 0.114 nan 8.300 nan 0.000 0.472 85 F N 0.754 120.748 119.950 0.073 0.000 2.410 85 F HA 0.357 4.886 4.527 0.004 0.000 0.348 85 F C 0.997 176.800 175.800 0.005 0.000 1.106 85 F CA -0.723 57.245 58.000 -0.052 0.000 1.163 85 F CB 0.737 39.719 39.000 -0.030 0.000 1.129 85 F HN -0.225 nan 8.300 nan 0.000 0.516 86 G N 3.034 111.918 108.800 0.139 0.000 2.491 86 G HA2 0.046 4.004 3.960 -0.003 0.000 0.242 86 G HA3 0.046 4.004 3.960 -0.003 0.000 0.242 86 G C 0.815 175.886 174.900 0.285 0.000 1.266 86 G CA -0.459 44.752 45.100 0.185 0.000 0.844 86 G HN 0.657 nan 8.290 nan 0.000 0.571 87 E N 1.096 121.413 120.200 0.194 0.000 2.065 87 E HA -0.248 4.100 4.350 -0.003 0.000 0.201 87 E C 2.908 179.560 176.600 0.087 0.000 1.016 87 E CA 1.938 58.411 56.400 0.123 0.000 0.818 87 E CB -0.622 29.122 29.700 0.073 0.000 0.749 87 E HN 0.607 nan 8.360 nan 0.000 0.453 88 S N -0.380 115.382 115.700 0.103 0.000 2.399 88 S HA -0.162 4.306 4.470 -0.003 0.000 0.231 88 S C 1.959 176.485 174.600 -0.123 0.000 1.022 88 S CA 0.961 59.133 58.200 -0.047 0.000 0.983 88 S CB -0.721 62.427 63.200 -0.086 0.000 0.803 88 S HN 0.281 nan 8.310 nan 0.000 0.480 89 W N 2.272 123.563 121.300 -0.016 0.000 2.407 89 W HA 0.210 4.868 4.660 -0.003 0.000 0.305 89 W C 2.685 179.173 176.519 -0.052 0.000 1.196 89 W CA 0.765 58.116 57.345 0.010 0.000 1.311 89 W CB -0.389 29.151 29.460 0.133 0.000 1.135 89 W HN 0.232 nan 8.180 nan 0.000 0.514 90 K N 1.609 122.128 120.400 0.197 0.000 2.063 90 K HA -0.278 4.040 4.320 -0.003 0.000 0.208 90 K C 2.041 178.479 176.600 -0.269 0.000 1.048 90 K CA 1.915 58.117 56.287 -0.142 0.000 0.928 90 K CB -0.440 32.047 32.500 -0.023 0.000 0.713 90 K HN 0.118 nan 8.250 nan 0.000 0.442 91 K N -0.410 119.838 120.400 -0.253 0.000 2.097 91 K HA -0.175 4.143 4.320 -0.003 0.000 0.206 91 K C 1.547 177.799 176.600 -0.579 0.000 1.049 91 K CA 1.471 57.511 56.287 -0.411 0.000 0.933 91 K CB -0.039 32.173 32.500 -0.480 0.000 0.717 91 K HN 0.361 nan 8.250 nan 0.000 0.442 92 H N -0.744 118.109 119.070 -0.360 0.000 2.592 92 H HA 0.131 4.687 4.556 -0.001 0.000 0.265 92 H C 1.302 176.385 175.328 -0.409 0.000 0.955 92 H CA 0.488 56.238 56.048 -0.496 0.000 1.175 92 H CB 0.627 29.695 29.762 -1.155 0.000 1.433 92 H HN 0.180 nan 8.280 nan 0.000 0.537 93 L N 0.345 121.392 121.223 -0.293 0.000 2.817 93 L HA 0.051 4.389 4.340 -0.003 0.000 0.248 93 L C 2.165 178.588 176.870 -0.746 0.000 1.133 93 L CA 0.284 54.947 54.840 -0.295 0.000 0.935 93 L CB 0.252 42.309 42.059 -0.003 0.000 1.266 93 L HN 0.071 nan 8.230 nan 0.000 0.535 94 S N 0.185 115.324 115.700 -0.936 0.000 2.419 94 S HA -0.146 4.322 4.470 -0.003 0.000 0.235 94 S C 2.009 176.091 174.600 -0.864 0.000 1.019 94 S CA 1.184 58.556 58.200 -1.379 0.000 0.982 94 S CB -0.813 62.012 63.200 -0.625 0.000 0.789 94 S HN 0.437 nan 8.310 nan 0.000 0.490 95 G N 1.444 109.970 108.800 -0.458 0.000 2.470 95 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.220 95 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.220 95 G C 1.451 176.246 174.900 -0.175 0.000 1.121 95 G CA 0.562 45.528 45.100 -0.223 0.000 0.766 95 G HN 0.500 nan 8.290 nan 0.000 0.553 96 E N 0.455 120.491 120.200 -0.274 0.000 2.216 96 E HA 0.009 4.357 4.350 -0.003 0.000 0.192 96 E C 2.135 178.581 176.600 -0.257 0.000 0.988 96 E CA 0.102 56.448 56.400 -0.090 0.000 0.834 96 E CB -0.410 29.379 29.700 0.149 0.000 0.772 96 E HN 0.657 nan 8.360 nan 0.000 0.479 97 F N 0.808 120.437 119.950 -0.535 0.000 2.120 97 F HA -0.164 4.361 4.527 -0.004 0.000 0.300 97 F C 2.343 178.048 175.800 -0.157 0.000 1.095 97 F CA 0.734 58.394 58.000 -0.568 0.000 1.249 97 F CB -0.277 38.474 39.000 -0.414 0.000 0.995 97 F HN 0.149 nan 8.300 nan 0.000 0.480 98 G N 0.147 108.995 108.800 0.079 0.000 2.813 98 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.209 98 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.209 98 G C 0.406 175.352 174.900 0.076 0.000 1.150 98 G CA -0.243 44.902 45.100 0.074 0.000 0.785 98 G HN 0.158 nan 8.290 nan 0.000 0.535 99 K N 0.770 121.220 120.400 0.083 0.000 2.298 99 K HA 0.190 4.508 4.320 -0.003 0.000 0.280 99 K C -1.649 175.005 176.600 0.089 0.000 1.032 99 K CA -1.600 54.765 56.287 0.130 0.000 0.958 99 K CB 1.467 34.131 32.500 0.273 0.000 0.978 99 K HN -0.159 nan 8.250 nan 0.000 0.472 100 P HA -0.243 nan 4.420 nan 0.000 0.216 100 P C 0.996 178.342 177.300 0.077 0.000 1.154 100 P CA 1.417 64.572 63.100 0.092 0.000 0.865 100 P CB -0.069 31.696 31.700 0.110 0.000 0.789 101 Y N -2.233 118.131 120.300 0.107 0.000 2.224 101 Y HA -0.138 4.409 4.550 -0.005 0.000 0.289 101 Y C 2.086 178.031 175.900 0.075 0.000 1.146 101 Y CA 0.813 58.960 58.100 0.079 0.000 1.182 101 Y CB -1.565 36.956 38.460 0.102 0.000 0.983 101 Y HN -0.122 nan 8.280 nan 0.000 0.524 102 F N 0.868 120.139 119.950 -1.132 0.000 2.163 102 F HA -0.067 4.461 4.527 0.002 0.000 0.297 102 F C 2.087 177.670 175.800 -0.362 0.000 1.094 102 F CA 1.446 58.947 58.000 -0.833 0.000 1.290 102 F CB -0.371 38.219 39.000 -0.683 0.000 1.017 102 F HN 0.057 nan 8.300 nan 0.000 0.483 103 I N 0.258 120.766 120.570 -0.103 0.000 2.226 103 I HA -0.335 3.833 4.170 -0.003 0.000 0.245 103 I C 2.237 178.264 176.117 -0.150 0.000 1.100 103 I CA 1.533 62.784 61.300 -0.081 0.000 1.374 103 I CB -0.492 37.507 38.000 -0.001 0.000 1.057 103 I HN 0.088 nan 8.210 nan 0.000 0.413 104 K N 0.255 120.579 120.400 -0.126 0.000 2.097 104 K HA -0.173 4.145 4.320 -0.003 0.000 0.205 104 K C 2.085 178.597 176.600 -0.147 0.000 1.050 104 K CA 1.114 57.346 56.287 -0.093 0.000 0.938 104 K CB -0.268 32.209 32.500 -0.038 0.000 0.718 104 K HN 0.145 nan 8.250 nan 0.000 0.442 105 L N 1.052 122.102 121.223 -0.288 0.000 1.994 105 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 105 L C 2.071 178.696 176.870 -0.409 0.000 1.071 105 L CA 1.766 56.361 54.840 -0.409 0.000 0.745 105 L CB -0.361 41.286 42.059 -0.686 0.000 0.892 105 L HN 0.131 nan 8.230 nan 0.000 0.431 106 M N -0.342 118.928 119.600 -0.550 0.000 2.202 106 M HA -0.088 4.390 4.480 -0.003 0.000 0.262 106 M C 2.248 178.443 176.300 -0.176 0.000 1.063 106 M CA 1.494 56.566 55.300 -0.380 0.000 1.097 106 M CB -2.112 30.254 32.600 -0.390 0.000 1.382 106 M HN 0.481 nan 8.290 nan 0.000 0.413 107 G N -0.678 108.042 108.800 -0.133 0.000 2.402 107 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.216 107 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.216 107 G C 1.436 176.326 174.900 -0.017 0.000 1.162 107 G CA 0.392 45.458 45.100 -0.056 0.000 0.777 107 G HN 0.420 nan 8.290 nan 0.000 0.539 108 F N 1.584 121.444 119.950 -0.150 0.000 2.102 108 F HA -0.085 4.439 4.527 -0.004 0.000 0.298 108 F C 2.603 178.329 175.800 -0.124 0.000 1.105 108 F CA 1.495 59.412 58.000 -0.139 0.000 1.239 108 F CB -0.391 38.491 39.000 -0.196 0.000 0.991 108 F HN -0.002 nan 8.300 nan 0.000 0.474 109 V N 0.894 120.652 119.914 -0.260 0.000 2.407 109 V HA -0.290 3.828 4.120 -0.003 0.000 0.248 109 V C 2.808 178.797 176.094 -0.177 0.000 1.055 109 V CA 1.728 63.876 62.300 -0.253 0.000 1.049 109 V CB -1.744 30.091 31.823 0.020 0.000 0.662 109 V HN 0.519 nan 8.190 nan 0.000 0.455 110 A N 0.127 122.876 122.820 -0.118 0.000 1.877 110 A HA -0.263 4.055 4.320 -0.003 0.000 0.216 110 A C 2.222 179.748 177.584 -0.095 0.000 1.186 110 A CA 2.098 54.089 52.037 -0.077 0.000 0.620 110 A CB -0.534 18.434 19.000 -0.054 0.000 0.822 110 A HN 0.543 nan 8.150 nan 0.000 0.443 111 E N 0.186 120.324 120.200 -0.104 0.000 2.077 111 E HA -0.175 4.174 4.350 -0.003 0.000 0.193 111 E C 1.962 178.552 176.600 -0.016 0.000 0.989 111 E CA 1.587 57.963 56.400 -0.039 0.000 0.800 111 E CB -0.212 29.490 29.700 0.003 0.000 0.746 111 E HN 0.579 nan 8.360 nan 0.000 0.452 112 E N 0.240 120.335 120.200 -0.175 0.000 2.077 112 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 112 E C 2.194 178.816 176.600 0.036 0.000 0.989 112 E CA 0.934 57.300 56.400 -0.056 0.000 0.800 112 E CB -0.202 29.307 29.700 -0.319 0.000 0.746 112 E HN 0.304 nan 8.360 nan 0.000 0.452 113 R N 0.667 121.136 120.500 -0.051 0.000 2.241 113 R HA -0.078 4.260 4.340 -0.003 0.000 0.224 113 R C 2.202 178.429 176.300 -0.120 0.000 1.101 113 R CA 0.822 56.888 56.100 -0.057 0.000 0.995 113 R CB -0.019 30.251 30.300 -0.049 0.000 0.870 113 R HN 0.085 nan 8.270 nan 0.000 0.463 114 K N -0.747 119.524 120.400 -0.214 0.000 2.167 114 K HA -0.031 4.287 4.320 -0.003 0.000 0.203 114 K C 1.413 177.653 176.600 -0.599 0.000 1.052 114 K CA 0.787 56.827 56.287 -0.411 0.000 0.956 114 K CB 0.188 32.357 32.500 -0.551 0.000 0.735 114 K HN 0.365 nan 8.250 nan 0.000 0.451 115 H N -1.753 117.197 119.070 -0.199 0.000 2.750 115 H HA 0.156 4.710 4.556 -0.003 0.000 0.263 115 H C -0.066 174.878 175.328 -0.640 0.000 0.964 115 H CA 0.448 56.228 56.048 -0.447 0.000 1.205 115 H CB 0.577 29.980 29.762 -0.600 0.000 1.454 115 H HN 0.027 nan 8.280 nan 0.000 0.503 116 Y N -0.297 120.008 120.300 0.008 0.000 2.677 116 Y HA 0.295 4.843 4.550 -0.004 0.000 0.334 116 Y C 0.175 176.013 175.900 -0.104 0.000 1.154 116 Y CA -1.094 56.990 58.100 -0.025 0.000 1.070 116 Y CB 0.991 39.445 38.460 -0.010 0.000 1.294 116 Y HN -0.305 nan 8.280 nan 0.000 0.475 117 T N 2.189 116.760 114.554 0.027 0.000 2.771 117 T HA 0.529 4.877 4.350 -0.003 0.000 0.291 117 T C -0.677 173.774 174.700 -0.416 0.000 0.954 117 T CA -0.444 61.529 62.100 -0.211 0.000 1.045 117 T CB 0.395 69.101 68.868 -0.271 0.000 0.917 117 T HN 0.308 nan 8.240 nan 0.000 0.484 118 V N 4.377 124.049 119.914 -0.402 0.000 2.513 118 V HA 0.483 4.601 4.120 -0.003 0.000 0.299 118 V C -1.094 174.728 176.094 -0.453 0.000 1.035 118 V CA -0.917 61.160 62.300 -0.373 0.000 0.889 118 V CB 1.233 33.004 31.823 -0.087 0.000 0.988 118 V HN 0.743 nan 8.190 nan 0.000 0.440 119 Y N 5.412 125.654 120.300 -0.097 0.000 2.409 119 Y HA 0.607 5.155 4.550 -0.004 0.000 0.339 119 Y C -2.121 173.693 175.900 -0.143 0.000 1.033 119 Y CA -2.854 55.184 58.100 -0.104 0.000 1.094 119 Y CB 1.767 40.167 38.460 -0.100 0.000 1.210 119 Y HN 0.414 nan 8.280 nan 0.000 0.456 120 P HA 0.313 nan 4.420 nan 0.000 0.284 120 P C -2.759 174.532 177.300 -0.016 0.000 1.292 120 P CA -2.074 61.044 63.100 0.031 0.000 0.800 120 P CB 0.860 32.501 31.700 -0.099 0.000 1.188 121 P HA 0.040 nan 4.420 nan 0.000 0.268 121 P C -1.484 175.756 177.300 -0.101 0.000 1.208 121 P CA -0.686 62.409 63.100 -0.009 0.000 0.777 121 P CB -0.767 30.967 31.700 0.056 0.000 0.875 122 P HA -0.263 nan 4.420 nan 0.000 0.216 122 P C 1.214 178.288 177.300 -0.377 0.000 1.157 122 P CA 1.994 65.090 63.100 -0.007 0.000 0.880 122 P CB -0.631 31.180 31.700 0.184 0.000 0.791 123 H N -0.628 118.079 119.070 -0.605 0.000 2.563 123 H HA 0.077 4.630 4.556 -0.004 0.000 0.272 123 H C 1.038 175.917 175.328 -0.748 0.000 1.005 123 H CA 0.675 55.981 56.048 -1.236 0.000 1.171 123 H CB -0.675 28.793 29.762 -0.491 0.000 1.351 123 H HN 0.294 nan 8.280 nan 0.000 0.602 124 Q N 0.181 119.484 119.800 -0.827 0.000 2.189 124 Q HA 0.184 4.522 4.340 -0.003 0.000 0.223 124 Q C 1.756 177.496 176.000 -0.434 0.000 0.828 124 Q CA -0.041 55.414 55.803 -0.580 0.000 0.967 124 Q CB 1.234 29.656 28.738 -0.526 0.000 1.139 124 Q HN 0.180 nan 8.270 nan 0.000 0.497 125 V N -0.014 119.615 119.914 -0.474 0.000 2.490 125 V HA -0.167 3.951 4.120 -0.003 0.000 0.250 125 V C 0.939 176.608 176.094 -0.708 0.000 1.061 125 V CA 1.733 63.688 62.300 -0.575 0.000 1.064 125 V CB -0.212 31.212 31.823 -0.665 0.000 0.670 125 V HN 0.326 nan 8.190 nan 0.000 0.461 126 F N -0.677 119.036 119.950 -0.395 0.000 2.772 126 F HA 0.187 4.715 4.527 0.001 0.000 0.302 126 F C 1.823 177.067 175.800 -0.927 0.000 1.136 126 F CA -0.107 57.382 58.000 -0.853 0.000 1.322 126 F CB -0.377 37.979 39.000 -1.073 0.000 0.967 126 F HN -0.077 nan 8.300 nan 0.000 0.513 127 T N 0.493 114.786 114.554 -0.435 0.000 2.849 127 T HA -0.213 4.135 4.350 -0.003 0.000 0.270 127 T C 1.865 176.366 174.700 -0.331 0.000 1.066 127 T CA 1.501 63.413 62.100 -0.314 0.000 1.130 127 T CB -0.281 68.462 68.868 -0.209 0.000 0.864 127 T HN 0.649 nan 8.240 nan 0.000 0.481 128 W N 2.322 123.435 121.300 -0.311 0.000 2.721 128 W HA -0.004 4.653 4.660 -0.004 0.000 0.245 128 W C 1.332 177.446 176.519 -0.676 0.000 1.276 128 W CA 1.208 58.331 57.345 -0.370 0.000 1.342 128 W CB -1.539 27.732 29.460 -0.315 0.000 1.135 128 W HN 0.363 nan 8.180 nan 0.000 0.654 129 T N -2.226 111.612 114.554 -1.192 0.000 3.040 129 T HA 0.107 4.455 4.350 -0.003 0.000 0.250 129 T C 1.369 175.628 174.700 -0.734 0.000 1.058 129 T CA 0.201 61.335 62.100 -1.610 0.000 0.988 129 T CB -0.153 67.904 68.868 -1.350 0.000 0.993 129 T HN 0.224 nan 8.240 nan 0.000 0.519 130 Q N -0.147 119.415 119.800 -0.397 0.000 2.282 130 Q HA 0.361 4.699 4.340 -0.003 0.000 0.206 130 Q C 1.310 177.298 176.000 -0.020 0.000 0.878 130 Q CA -0.078 55.646 55.803 -0.131 0.000 0.944 130 Q CB 0.242 28.918 28.738 -0.103 0.000 1.100 130 Q HN 0.388 nan 8.270 nan 0.000 0.509 131 M N -0.494 119.102 119.600 -0.006 0.000 2.516 131 M HA 0.145 4.623 4.480 -0.003 0.000 0.259 131 M C 0.837 177.221 176.300 0.140 0.000 1.146 131 M CA 0.362 55.706 55.300 0.074 0.000 1.122 131 M CB 0.141 32.788 32.600 0.079 0.000 1.341 131 M HN 0.249 nan 8.290 nan 0.000 0.478 132 C N -2.304 117.131 119.300 0.225 0.000 3.292 132 C HA 0.507 4.965 4.460 -0.003 0.000 0.338 132 C C -0.636 174.607 174.990 0.420 0.000 1.323 132 C CA -1.686 57.490 59.018 0.264 0.000 1.232 132 C CB 1.197 29.078 27.740 0.235 0.000 1.517 132 C HN 0.390 nan 8.230 nan 0.000 0.470 133 D N 0.492 121.054 120.400 0.270 0.000 2.414 133 D HA 0.076 4.714 4.640 -0.003 0.000 0.242 133 D C 1.074 177.402 176.300 0.047 0.000 1.129 133 D CA 0.151 54.259 54.000 0.179 0.000 0.885 133 D CB 1.022 41.873 40.800 0.085 0.000 1.198 133 D HN 0.718 nan 8.370 nan 0.000 0.437 134 I N 3.217 123.516 120.570 -0.452 0.000 2.335 134 I HA -0.253 3.915 4.170 -0.003 0.000 0.251 134 I C 1.803 177.739 176.117 -0.301 0.000 1.129 134 I CA 1.235 61.963 61.300 -0.953 0.000 1.402 134 I CB 0.137 37.139 38.000 -1.664 0.000 1.069 134 I HN 0.338 nan 8.210 nan 0.000 0.424 135 K N 0.010 120.339 120.400 -0.119 0.000 2.487 135 K HA -0.048 4.271 4.320 -0.003 0.000 0.192 135 K C 0.503 177.127 176.600 0.041 0.000 1.027 135 K CA 0.465 56.773 56.287 0.035 0.000 1.054 135 K CB 0.105 32.645 32.500 0.067 0.000 0.824 135 K HN 0.324 nan 8.250 nan 0.000 0.510 136 D N 0.453 120.879 120.400 0.044 0.000 2.369 136 D HA 0.020 4.658 4.640 -0.003 0.000 0.211 136 D C -0.086 176.262 176.300 0.080 0.000 1.077 136 D CA 0.103 54.142 54.000 0.066 0.000 0.842 136 D CB 0.505 41.355 40.800 0.083 0.000 0.947 136 D HN -0.172 nan 8.370 nan 0.000 0.509 137 V N 1.449 121.415 119.914 0.087 0.000 2.585 137 V HA 0.027 4.145 4.120 -0.003 0.000 0.296 137 V C 1.394 177.505 176.094 0.028 0.000 1.035 137 V CA 0.616 62.976 62.300 0.100 0.000 1.084 137 V CB 1.538 33.444 31.823 0.137 0.000 0.953 137 V HN -0.014 nan 8.190 nan 0.000 0.483 138 K N 2.989 123.391 120.400 0.003 0.000 2.462 138 K HA 0.329 4.647 4.320 -0.003 0.000 0.201 138 K C -0.454 176.099 176.600 -0.078 0.000 1.268 138 K CA 0.232 56.502 56.287 -0.027 0.000 0.933 138 K CB 1.361 33.851 32.500 -0.016 0.000 1.162 138 K HN 0.474 nan 8.250 nan 0.000 0.527 139 V N 1.835 121.697 119.914 -0.087 0.000 2.789 139 V HA 0.364 4.482 4.120 -0.003 0.000 0.311 139 V C -0.897 175.104 176.094 -0.155 0.000 1.073 139 V CA -0.953 61.275 62.300 -0.119 0.000 0.921 139 V CB 2.426 34.238 31.823 -0.018 0.000 1.009 139 V HN -0.211 nan 8.190 nan 0.000 0.426 140 V N 5.126 124.869 119.914 -0.284 0.000 2.443 140 V HA 0.512 4.630 4.120 -0.003 0.000 0.293 140 V C -0.394 175.604 176.094 -0.160 0.000 1.021 140 V CA -0.339 61.823 62.300 -0.230 0.000 0.848 140 V CB 1.718 33.287 31.823 -0.424 0.000 0.998 140 V HN 0.683 nan 8.190 nan 0.000 0.424 141 I N 5.660 126.151 120.570 -0.131 0.000 2.321 141 I HA 0.410 4.579 4.170 -0.003 0.000 0.291 141 I C -0.480 175.519 176.117 -0.197 0.000 0.998 141 I CA -0.333 60.783 61.300 -0.305 0.000 1.227 141 I CB 1.449 39.248 38.000 -0.335 0.000 1.368 141 I HN 0.360 nan 8.210 nan 0.000 0.466 142 L N 6.186 127.295 121.223 -0.190 0.000 2.305 142 L HA 0.611 4.949 4.340 -0.003 0.000 0.284 142 L C 0.383 177.279 176.870 0.043 0.000 1.013 142 L CA -0.218 54.587 54.840 -0.057 0.000 0.819 142 L CB 1.577 43.647 42.059 0.018 0.000 1.227 142 L HN 0.685 nan 8.230 nan 0.000 0.417 143 G N 1.571 110.384 108.800 0.023 0.000 2.642 143 G HA2 0.214 4.172 3.960 -0.003 0.000 0.291 143 G HA3 0.214 4.172 3.960 -0.003 0.000 0.291 143 G C 0.036 174.967 174.900 0.052 0.000 1.345 143 G CA -0.188 44.970 45.100 0.095 0.000 1.043 143 G HN 0.656 nan 8.290 nan 0.000 0.528 144 Q N -1.208 118.650 119.800 0.097 0.000 1.990 144 Q HA 0.075 4.413 4.340 -0.003 0.000 0.195 144 Q C -0.074 175.847 176.000 -0.132 0.000 0.977 144 Q CA 1.392 57.215 55.803 0.032 0.000 0.828 144 Q CB 0.145 28.895 28.738 0.020 0.000 0.896 144 Q HN 0.698 nan 8.270 nan 0.000 0.447 145 D N -1.308 118.964 120.400 -0.213 0.000 2.639 145 D HA 0.332 4.970 4.640 -0.003 0.000 0.271 145 D C -2.838 173.260 176.300 -0.337 0.000 1.254 145 D CA -1.881 51.962 54.000 -0.262 0.000 0.810 145 D CB 0.844 41.522 40.800 -0.203 0.000 1.351 145 D HN -0.069 nan 8.370 nan 0.000 0.427 146 P HA 0.100 nan 4.420 nan 0.000 0.270 146 P C -0.508 176.637 177.300 -0.258 0.000 1.227 146 P CA 0.013 62.910 63.100 -0.338 0.000 0.788 146 P CB 0.061 31.621 31.700 -0.234 0.000 0.926 147 Y N 1.118 121.280 120.300 -0.229 0.000 2.597 147 Y HA -0.028 4.521 4.550 -0.003 0.000 0.336 147 Y C 2.045 177.794 175.900 -0.250 0.000 1.216 147 Y CA 0.766 58.695 58.100 -0.284 0.000 1.463 147 Y CB -0.168 38.120 38.460 -0.285 0.000 1.303 147 Y HN 0.507 nan 8.280 nan 0.000 0.576 148 H N 0.609 119.698 119.070 0.033 0.000 2.505 148 H HA 0.401 4.955 4.556 -0.004 0.000 0.286 148 H C 0.383 175.617 175.328 -0.157 0.000 1.072 148 H CA 0.118 56.168 56.048 0.005 0.000 1.141 148 H CB 0.066 29.829 29.762 0.002 0.000 1.550 148 H HN 0.681 nan 8.280 nan 0.000 0.547 149 G N 1.720 110.305 108.800 -0.359 0.000 2.434 149 G HA2 0.403 4.361 3.960 -0.003 0.000 0.330 149 G HA3 0.403 4.361 3.960 -0.003 0.000 0.330 149 G C -2.907 171.596 174.900 -0.662 0.000 1.155 149 G CA -1.815 43.083 45.100 -0.338 0.000 0.917 149 G HN 0.013 nan 8.290 nan 0.000 0.493 150 P HA 0.052 nan 4.420 nan 0.000 0.264 150 P C 0.446 177.557 177.300 -0.315 0.000 1.193 150 P CA 0.171 63.083 63.100 -0.314 0.000 0.763 150 P CB 0.422 32.121 31.700 -0.001 0.000 0.810 151 N N 0.974 119.489 118.700 -0.308 0.000 2.828 151 N HA -0.207 4.531 4.740 -0.003 0.000 0.248 151 N C 0.617 176.004 175.510 -0.204 0.000 1.044 151 N CA 0.948 53.888 53.050 -0.184 0.000 0.851 151 N CB -0.595 37.828 38.487 -0.107 0.000 1.136 151 N HN 0.602 nan 8.380 nan 0.000 0.572 152 Q N 0.369 119.988 119.800 -0.301 0.000 2.103 152 Q HA 0.309 4.647 4.340 -0.003 0.000 0.193 152 Q C 0.893 176.887 176.000 -0.010 0.000 0.986 152 Q CA 0.786 56.457 55.803 -0.219 0.000 0.834 152 Q CB 0.037 28.546 28.738 -0.381 0.000 0.915 152 Q HN 0.376 nan 8.270 nan 0.000 0.483 153 A N 1.685 124.510 122.820 0.008 0.000 2.540 153 A HA 0.019 4.337 4.320 -0.003 0.000 0.239 153 A C -0.084 177.534 177.584 0.056 0.000 1.061 153 A CA 0.703 52.773 52.037 0.054 0.000 0.758 153 A CB -0.340 18.640 19.000 -0.033 0.000 0.991 153 A HN 0.695 nan 8.150 nan 0.000 0.502 154 H N -0.329 118.690 119.070 -0.084 0.000 2.985 154 H HA 0.475 5.029 4.556 -0.003 0.000 0.246 154 H C 0.726 175.966 175.328 -0.147 0.000 1.181 154 H CA 0.357 56.328 56.048 -0.128 0.000 0.972 154 H CB -0.048 29.653 29.762 -0.103 0.000 2.016 154 H HN 1.502 nan 8.280 nan 0.000 0.672 155 G N 0.613 109.204 108.800 -0.349 0.000 2.194 155 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.236 155 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.236 155 G C -0.227 174.532 174.900 -0.234 0.000 0.987 155 G CA 0.098 45.031 45.100 -0.279 0.000 0.635 155 G HN 0.341 nan 8.290 nan 0.000 0.520 156 L N 1.739 122.690 121.223 -0.453 0.000 2.325 156 L HA 0.467 4.805 4.340 -0.003 0.000 0.281 156 L C 1.524 178.239 176.870 -0.258 0.000 1.004 156 L CA -1.023 53.653 54.840 -0.273 0.000 0.823 156 L CB 1.628 43.524 42.059 -0.271 0.000 1.236 156 L HN 0.499 nan 8.230 nan 0.000 0.415 157 C N 1.594 120.753 119.300 -0.234 0.000 2.538 157 C HA 0.135 4.593 4.460 -0.003 0.000 0.408 157 C C 1.252 176.127 174.990 -0.192 0.000 1.421 157 C CA -0.289 58.486 59.018 -0.405 0.000 1.642 157 C CB -1.431 26.056 27.740 -0.420 0.000 2.553 157 C HN 0.952 nan 8.230 nan 0.000 0.604 158 F N 0.583 120.383 119.950 -0.250 0.000 2.778 158 F HA -0.215 4.311 4.527 -0.003 0.000 0.399 158 F C 1.318 177.227 175.800 0.181 0.000 0.604 158 F CA 1.334 59.271 58.000 -0.104 0.000 1.106 158 F CB -1.799 37.213 39.000 0.020 0.000 1.643 158 F HN 0.909 nan 8.300 nan 0.000 0.290 159 S N 0.415 116.257 115.700 0.235 0.000 2.562 159 S HA 0.683 5.151 4.470 -0.003 0.000 0.275 159 S C -0.277 174.554 174.600 0.385 0.000 1.281 159 S CA 0.053 58.406 58.200 0.256 0.000 1.045 159 S CB 1.244 64.567 63.200 0.205 0.000 0.962 159 S HN 0.607 nan 8.310 nan 0.000 0.503 160 V N 3.010 123.075 119.914 0.252 0.000 2.760 160 V HA 0.598 4.716 4.120 -0.003 0.000 0.309 160 V C -0.711 175.367 176.094 -0.026 0.000 1.077 160 V CA -1.034 61.332 62.300 0.110 0.000 0.910 160 V CB 1.303 33.100 31.823 -0.043 0.000 1.008 160 V HN 0.875 nan 8.190 nan 0.000 0.424 161 Q N 2.209 121.875 119.800 -0.223 0.000 2.312 161 Q HA 0.508 4.846 4.340 -0.003 0.000 0.236 161 Q C -0.151 175.779 176.000 -0.117 0.000 0.965 161 Q CA -0.656 54.990 55.803 -0.261 0.000 0.894 161 Q CB 1.370 29.869 28.738 -0.398 0.000 1.225 161 Q HN 0.697 nan 8.270 nan 0.000 0.478 162 R N 1.924 122.368 120.500 -0.094 0.000 2.679 162 R HA 0.030 4.368 4.340 -0.003 0.000 0.268 162 R C -1.512 174.752 176.300 -0.061 0.000 1.044 162 R CA -0.720 55.347 56.100 -0.054 0.000 1.105 162 R CB 0.007 30.262 30.300 -0.076 0.000 0.989 162 R HN 0.496 nan 8.270 nan 0.000 0.447 163 P HA 0.076 nan 4.420 nan 0.000 0.254 163 P C -0.496 176.796 177.300 -0.014 0.000 1.494 163 P CA 0.023 63.112 63.100 -0.018 0.000 0.961 163 P CB 0.408 32.097 31.700 -0.018 0.000 1.493 164 V N 4.550 124.445 119.914 -0.033 0.000 2.529 164 V HA 0.100 4.218 4.120 -0.003 0.000 0.292 164 V C -1.577 174.505 176.094 -0.020 0.000 1.028 164 V CA -1.103 61.169 62.300 -0.047 0.000 1.074 164 V CB 0.195 31.965 31.823 -0.087 0.000 0.958 164 V HN 0.218 nan 8.190 nan 0.000 0.481 165 P HA 0.262 nan 4.420 nan 0.000 0.275 165 P C -2.783 174.510 177.300 -0.012 0.000 1.228 165 P CA -1.943 61.167 63.100 0.018 0.000 0.786 165 P CB 0.227 31.932 31.700 0.009 0.000 0.927 166 P HA 0.153 nan 4.420 nan 0.000 0.263 166 P C -2.222 175.032 177.300 -0.076 0.000 1.195 166 P CA -0.347 62.750 63.100 -0.005 0.000 0.762 166 P CB -0.907 30.854 31.700 0.102 0.000 0.799 167 P HA 0.093 nan 4.420 nan 0.000 0.273 167 P C -1.769 175.491 177.300 -0.067 0.000 1.250 167 P CA -1.208 61.749 63.100 -0.239 0.000 0.793 167 P CB -0.415 30.903 31.700 -0.636 0.000 1.011 168 P HA -0.212 nan 4.420 nan 0.000 0.216 168 P C 1.419 178.734 177.300 0.026 0.000 1.157 168 P CA 1.954 65.071 63.100 0.028 0.000 0.880 168 P CB -0.240 31.484 31.700 0.041 0.000 0.791 169 S N -0.777 114.973 115.700 0.083 0.000 2.359 169 S HA -0.170 4.298 4.470 -0.003 0.000 0.224 169 S C 1.777 176.314 174.600 -0.105 0.000 1.035 169 S CA 1.170 59.383 58.200 0.021 0.000 1.018 169 S CB -1.172 62.200 63.200 0.288 0.000 0.876 169 S HN 0.063 nan 8.310 nan 0.000 0.448 170 L N 2.100 123.319 121.223 -0.007 0.000 2.093 170 L HA -0.013 4.325 4.340 -0.003 0.000 0.208 170 L C 2.144 178.794 176.870 -0.368 0.000 1.085 170 L CA 1.724 56.424 54.840 -0.234 0.000 0.755 170 L CB -0.723 41.206 42.059 -0.218 0.000 0.904 170 L HN 0.099 nan 8.230 nan 0.000 0.435 171 E N -0.099 120.032 120.200 -0.115 0.000 2.110 171 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 171 E C 1.928 178.609 176.600 0.135 0.000 0.988 171 E CA 1.003 57.449 56.400 0.075 0.000 0.804 171 E CB -0.329 29.461 29.700 0.150 0.000 0.745 171 E HN 0.571 nan 8.360 nan 0.000 0.458 172 N N 0.607 119.345 118.700 0.062 0.000 2.216 172 N HA -0.046 4.692 4.740 -0.003 0.000 0.183 172 N C 2.055 177.684 175.510 0.197 0.000 1.017 172 N CA 0.522 53.670 53.050 0.163 0.000 0.861 172 N CB -0.233 38.159 38.487 -0.158 0.000 0.986 172 N HN 0.197 nan 8.380 nan 0.000 0.428 173 I N 0.155 120.688 120.570 -0.061 0.000 2.226 173 I HA -0.289 3.879 4.170 -0.003 0.000 0.245 173 I C 1.717 177.902 176.117 0.113 0.000 1.100 173 I CA 1.021 62.361 61.300 0.068 0.000 1.374 173 I CB -0.211 37.733 38.000 -0.093 0.000 1.057 173 I HN 0.071 nan 8.210 nan 0.000 0.413 174 Y N 1.300 121.607 120.300 0.012 0.000 2.181 174 Y HA -0.188 4.360 4.550 -0.003 0.000 0.288 174 Y C 2.484 178.419 175.900 0.058 0.000 1.146 174 Y CA 0.864 58.955 58.100 -0.015 0.000 1.164 174 Y CB -0.835 37.633 38.460 0.013 0.000 0.982 174 Y HN 0.117 nan 8.280 nan 0.000 0.515 175 K N -0.248 120.338 120.400 0.310 0.000 2.097 175 K HA -0.223 4.095 4.320 -0.003 0.000 0.206 175 K C 2.036 178.722 176.600 0.144 0.000 1.049 175 K CA 1.622 58.038 56.287 0.215 0.000 0.933 175 K CB -0.091 32.534 32.500 0.208 0.000 0.717 175 K HN 0.124 nan 8.250 nan 0.000 0.442 176 E N 1.443 121.793 120.200 0.249 0.000 2.072 176 E HA -0.104 4.244 4.350 -0.003 0.000 0.191 176 E C 1.831 178.415 176.600 -0.027 0.000 0.985 176 E CA 1.012 57.502 56.400 0.150 0.000 0.801 176 E CB -0.219 29.585 29.700 0.174 0.000 0.750 176 E HN 0.169 nan 8.360 nan 0.000 0.452 177 L N 0.015 121.083 121.223 -0.258 0.000 2.083 177 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 177 L C 2.584 179.313 176.870 -0.235 0.000 1.083 177 L CA 1.400 55.852 54.840 -0.648 0.000 0.752 177 L CB -0.430 40.714 42.059 -1.526 0.000 0.899 177 L HN 0.174 nan 8.230 nan 0.000 0.433 178 S N -0.994 114.713 115.700 0.011 0.000 2.368 178 S HA -0.182 4.286 4.470 -0.003 0.000 0.225 178 S C 2.025 176.671 174.600 0.077 0.000 1.030 178 S CA 1.942 60.248 58.200 0.175 0.000 0.999 178 S CB -0.185 63.130 63.200 0.192 0.000 0.844 178 S HN 0.662 nan 8.310 nan 0.000 0.459 179 T N -1.820 112.746 114.554 0.020 0.000 3.035 179 T HA 0.062 4.410 4.350 -0.003 0.000 0.259 179 T C 1.474 176.173 174.700 -0.001 0.000 1.078 179 T CA 1.153 63.252 62.100 -0.001 0.000 1.132 179 T CB -0.355 68.491 68.868 -0.037 0.000 0.900 179 T HN 0.305 nan 8.240 nan 0.000 0.480 180 D N 0.745 121.139 120.400 -0.011 0.000 2.162 180 D HA 0.050 4.688 4.640 -0.003 0.000 0.205 180 D C 0.239 176.548 176.300 0.015 0.000 0.964 180 D CA 0.436 54.432 54.000 -0.006 0.000 0.847 180 D CB 0.040 40.846 40.800 0.011 0.000 0.988 180 D HN 0.294 nan 8.370 nan 0.000 0.480 181 I N 1.828 122.409 120.570 0.019 0.000 2.382 181 I HA 0.133 4.301 4.170 -0.003 0.000 0.285 181 I C 1.246 177.438 176.117 0.126 0.000 1.007 181 I CA -0.273 61.078 61.300 0.086 0.000 1.142 181 I CB 1.260 39.325 38.000 0.109 0.000 1.289 181 I HN 0.080 nan 8.210 nan 0.000 0.453 182 E N 4.210 124.469 120.200 0.098 0.000 2.086 182 E HA -0.251 4.097 4.350 -0.003 0.000 0.200 182 E C 0.690 177.348 176.600 0.096 0.000 1.012 182 E CA 1.869 58.319 56.400 0.083 0.000 0.812 182 E CB 0.420 30.157 29.700 0.062 0.000 0.743 182 E HN 0.546 nan 8.360 nan 0.000 0.453 183 D N -0.519 119.950 120.400 0.114 0.000 2.347 183 D HA -0.071 4.567 4.640 -0.003 0.000 0.215 183 D C 0.083 176.443 176.300 0.101 0.000 0.976 183 D CA 0.188 54.244 54.000 0.093 0.000 0.884 183 D CB -0.120 40.734 40.800 0.091 0.000 0.915 183 D HN 0.102 nan 8.370 nan 0.000 0.526 184 F N 1.493 121.462 119.950 0.032 0.000 2.495 184 F HA 0.179 4.704 4.527 -0.003 0.000 0.365 184 F C -0.025 175.770 175.800 -0.007 0.000 1.090 184 F CA 0.003 58.014 58.000 0.019 0.000 1.235 184 F CB 0.751 39.753 39.000 0.004 0.000 1.119 184 F HN -0.377 nan 8.300 nan 0.000 0.562 185 V N 6.169 125.619 119.914 -0.773 0.000 2.841 185 V HA 0.193 4.311 4.120 -0.003 0.000 0.310 185 V C -0.699 174.923 176.094 -0.786 0.000 1.090 185 V CA -0.876 61.146 62.300 -0.465 0.000 0.930 185 V CB 1.593 33.269 31.823 -0.244 0.000 1.014 185 V HN 0.720 nan 8.190 nan 0.000 0.425 186 H N 7.786 126.582 119.070 -0.456 0.000 3.216 186 H HA 0.071 4.625 4.556 -0.003 0.000 0.283 186 H C -1.509 173.512 175.328 -0.511 0.000 0.921 186 H CA -0.498 55.264 56.048 -0.476 0.000 1.419 186 H CB 1.439 31.088 29.762 -0.188 0.000 1.460 186 H HN 0.467 nan 8.280 nan 0.000 0.553 187 P HA -0.004 nan 4.420 nan 0.000 0.234 187 P C 0.805 178.071 177.300 -0.056 0.000 1.167 187 P CA 1.252 64.149 63.100 -0.338 0.000 0.763 187 P CB 0.360 31.705 31.700 -0.591 0.000 0.835 188 G N 0.466 109.374 108.800 0.179 0.000 2.159 188 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.256 188 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.256 188 G C 0.197 175.241 174.900 0.240 0.000 0.977 188 G CA 0.373 45.569 45.100 0.159 0.000 0.652 188 G HN 0.778 nan 8.290 nan 0.000 0.531 189 H N -3.700 115.487 119.070 0.194 0.000 2.918 189 H HA 0.596 5.150 4.556 -0.003 0.000 0.303 189 H C 0.603 176.063 175.328 0.220 0.000 1.380 189 H CA -0.276 55.862 56.048 0.150 0.000 1.134 189 H CB 1.270 31.070 29.762 0.062 0.000 1.842 189 H HN 0.645 nan 8.280 nan 0.000 0.533 190 G N -0.188 108.763 108.800 0.252 0.000 3.519 190 G HA2 0.015 3.973 3.960 -0.003 0.000 0.269 190 G HA3 0.015 3.973 3.960 -0.003 0.000 0.269 190 G C -0.329 174.679 174.900 0.180 0.000 1.028 190 G CA -0.075 45.123 45.100 0.163 0.000 0.809 190 G HN 0.568 nan 8.290 nan 0.000 0.521 191 D N 1.163 121.797 120.400 0.389 0.000 2.338 191 D HA 0.161 4.799 4.640 -0.003 0.000 0.255 191 D C 1.145 177.521 176.300 0.127 0.000 1.237 191 D CA -0.218 53.929 54.000 0.246 0.000 0.883 191 D CB 1.048 41.932 40.800 0.141 0.000 1.087 191 D HN 0.079 nan 8.370 nan 0.000 0.485 192 L N 2.784 124.015 121.223 0.012 0.000 2.653 192 L HA 0.046 4.384 4.340 -0.003 0.000 0.231 192 L C 2.043 178.882 176.870 -0.051 0.000 1.153 192 L CA -0.189 54.506 54.840 -0.241 0.000 0.933 192 L CB -0.019 41.828 42.059 -0.353 0.000 1.175 192 L HN 0.223 nan 8.230 nan 0.000 0.473 193 S N 0.912 116.654 115.700 0.069 0.000 2.400 193 S HA -0.159 4.309 4.470 -0.003 0.000 0.232 193 S C 2.188 176.858 174.600 0.116 0.000 1.025 193 S CA 1.430 59.694 58.200 0.106 0.000 0.993 193 S CB -0.305 62.956 63.200 0.101 0.000 0.808 193 S HN 0.669 nan 8.310 nan 0.000 0.478 194 G N 0.729 109.588 108.800 0.098 0.000 2.440 194 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.218 194 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.218 194 G C 1.018 176.089 174.900 0.285 0.000 1.154 194 G CA 0.878 46.075 45.100 0.162 0.000 0.767 194 G HN 0.479 nan 8.290 nan 0.000 0.552 195 W N 0.912 122.294 121.300 0.137 0.000 2.407 195 W HA 0.245 4.902 4.660 -0.004 0.000 0.305 195 W C 2.954 179.510 176.519 0.061 0.000 1.196 195 W CA 0.413 57.806 57.345 0.081 0.000 1.311 195 W CB -1.315 28.259 29.460 0.190 0.000 1.135 195 W HN 0.309 nan 8.180 nan 0.000 0.514 196 A N 0.766 123.788 122.820 0.336 0.000 1.917 196 A HA -0.253 4.065 4.320 -0.003 0.000 0.219 196 A C 2.009 179.700 177.584 0.179 0.000 1.182 196 A CA 2.258 54.432 52.037 0.228 0.000 0.633 196 A CB -0.794 18.311 19.000 0.174 0.000 0.819 196 A HN 0.333 nan 8.150 nan 0.000 0.448 197 K N -0.610 119.885 120.400 0.159 0.000 2.209 197 K HA -0.127 4.191 4.320 -0.003 0.000 0.204 197 K C 1.869 178.536 176.600 0.112 0.000 1.048 197 K CA 1.387 57.751 56.287 0.128 0.000 0.940 197 K CB -0.122 32.444 32.500 0.109 0.000 0.729 197 K HN 0.628 nan 8.250 nan 0.000 0.451 198 Q N -0.620 119.243 119.800 0.106 0.000 2.444 198 Q HA 0.043 4.381 4.340 -0.003 0.000 0.206 198 Q C 0.564 176.587 176.000 0.038 0.000 0.948 198 Q CA 0.499 56.332 55.803 0.050 0.000 0.946 198 Q CB 0.754 29.489 28.738 -0.006 0.000 1.027 198 Q HN 0.514 nan 8.270 nan 0.000 0.513 199 G N 0.134 108.988 108.800 0.089 0.000 2.138 199 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.193 199 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.193 199 G C -0.121 174.831 174.900 0.087 0.000 0.998 199 G CA -0.349 44.808 45.100 0.095 0.000 0.668 199 G HN 0.169 nan 8.290 nan 0.000 0.516 200 V N 1.969 121.947 119.914 0.106 0.000 2.320 200 V HA 0.524 4.642 4.120 -0.003 0.000 0.265 200 V C 0.676 176.879 176.094 0.182 0.000 1.048 200 V CA -0.725 61.646 62.300 0.119 0.000 0.865 200 V CB 1.203 33.121 31.823 0.158 0.000 1.043 200 V HN 0.482 nan 8.190 nan 0.000 0.474 201 L N 7.302 128.621 121.223 0.160 0.000 2.433 201 L HA 0.290 4.628 4.340 -0.003 0.000 0.275 201 L C -0.076 176.860 176.870 0.111 0.000 1.128 201 L CA 0.573 55.527 54.840 0.191 0.000 0.875 201 L CB 0.199 42.410 42.059 0.253 0.000 1.171 201 L HN 0.532 nan 8.230 nan 0.000 0.463 202 L N 6.979 128.269 121.223 0.111 0.000 2.407 202 L HA 0.332 4.670 4.340 -0.003 0.000 0.261 202 L C -0.447 176.368 176.870 -0.092 0.000 1.108 202 L CA -0.398 54.479 54.840 0.062 0.000 0.995 202 L CB 0.580 42.715 42.059 0.127 0.000 1.349 202 L HN 0.537 nan 8.230 nan 0.000 0.423 203 L N 2.168 123.281 121.223 -0.183 0.000 2.344 203 L HA 0.574 4.912 4.340 -0.003 0.000 0.272 203 L C -0.308 176.356 176.870 -0.342 0.000 1.035 203 L CA -0.017 54.577 54.840 -0.411 0.000 0.807 203 L CB 1.462 43.271 42.059 -0.416 0.000 1.237 203 L HN 0.300 nan 8.230 nan 0.000 0.442 204 N N 1.698 120.138 118.700 -0.434 0.000 2.335 204 N HA 0.487 5.225 4.740 -0.003 0.000 0.304 204 N C 0.360 175.718 175.510 -0.254 0.000 1.135 204 N CA 0.164 53.016 53.050 -0.331 0.000 0.817 204 N CB 2.079 40.325 38.487 -0.401 0.000 1.294 204 N HN 0.782 nan 8.380 nan 0.000 0.497 205 A N 1.179 123.924 122.820 -0.124 0.000 1.902 205 A HA 0.005 4.323 4.320 -0.003 0.000 0.217 205 A C 0.692 178.268 177.584 -0.014 0.000 1.181 205 A CA 1.232 53.254 52.037 -0.025 0.000 0.623 205 A CB 0.021 19.059 19.000 0.064 0.000 0.818 205 A HN 0.385 nan 8.150 nan 0.000 0.443 206 V N 0.359 120.207 119.914 -0.111 0.000 2.459 206 V HA 0.291 4.409 4.120 -0.003 0.000 0.295 206 V C 0.626 176.411 176.094 -0.515 0.000 1.029 206 V CA -0.364 61.844 62.300 -0.153 0.000 0.874 206 V CB 1.627 33.425 31.823 -0.041 0.000 0.985 206 V HN 0.442 nan 8.190 nan 0.000 0.438 207 L N 3.815 124.326 121.223 -1.187 0.000 2.607 207 L HA 0.221 4.559 4.340 -0.003 0.000 0.228 207 L C 0.797 177.132 176.870 -0.892 0.000 1.123 207 L CA 0.375 54.463 54.840 -1.254 0.000 0.890 207 L CB 0.086 41.172 42.059 -1.621 0.000 1.103 207 L HN 0.858 nan 8.230 nan 0.000 0.468 208 T N -3.386 110.829 114.554 -0.566 0.000 2.883 208 T HA 0.671 5.019 4.350 -0.003 0.000 0.301 208 T C -0.902 173.714 174.700 -0.139 0.000 1.158 208 T CA -0.754 61.282 62.100 -0.107 0.000 1.007 208 T CB 2.807 71.885 68.868 0.350 0.000 1.186 208 T HN -0.223 nan 8.240 nan 0.000 0.499 209 V N 0.460 120.183 119.914 -0.317 0.000 2.932 209 V HA 0.658 4.777 4.120 -0.003 0.000 0.307 209 V C -0.740 174.999 176.094 -0.592 0.000 1.147 209 V CA -1.116 60.879 62.300 -0.509 0.000 0.951 209 V CB 2.173 33.894 31.823 -0.171 0.000 1.031 209 V HN 1.154 nan 8.190 nan 0.000 0.426 210 R N 4.210 124.309 120.500 -0.668 0.000 2.438 210 R HA 0.670 5.008 4.340 -0.003 0.000 0.287 210 R C 0.279 176.440 176.300 -0.231 0.000 1.077 210 R CA 0.334 56.203 56.100 -0.383 0.000 1.034 210 R CB 1.184 31.311 30.300 -0.289 0.000 0.993 210 R HN 1.099 nan 8.270 nan 0.000 0.459 211 A N 3.543 126.218 122.820 -0.241 0.000 2.584 211 A HA -0.005 4.313 4.320 -0.003 0.000 0.239 211 A C -0.072 177.450 177.584 -0.104 0.000 1.043 211 A CA 0.891 52.838 52.037 -0.151 0.000 0.756 211 A CB -0.478 18.388 19.000 -0.223 0.000 0.963 211 A HN 1.177 nan 8.150 nan 0.000 0.511 212 H N -0.617 118.541 119.070 0.148 0.000 3.211 212 H HA -0.168 4.386 4.556 -0.003 0.000 0.240 212 H C -0.120 175.006 175.328 -0.338 0.000 1.148 212 H CA 1.492 57.515 56.048 -0.042 0.000 1.160 212 H CB -1.626 28.153 29.762 0.029 0.000 1.232 212 H HN 0.794 nan 8.280 nan 0.000 0.321 213 Q N 0.277 119.888 119.800 -0.315 0.000 2.616 213 Q HA 0.625 4.963 4.340 -0.003 0.000 0.250 213 Q C -0.437 175.382 176.000 -0.303 0.000 0.991 213 Q CA 0.024 55.651 55.803 -0.293 0.000 0.707 213 Q CB 1.868 30.506 28.738 -0.168 0.000 1.247 213 Q HN 0.457 nan 8.270 nan 0.000 0.491 214 A N 2.280 124.864 122.820 -0.392 0.000 2.546 214 A HA 0.041 4.359 4.320 -0.003 0.000 0.243 214 A C 0.745 178.251 177.584 -0.131 0.000 1.063 214 A CA 0.299 52.248 52.037 -0.147 0.000 0.757 214 A CB -0.020 18.946 19.000 -0.056 0.000 0.991 214 A HN 0.878 nan 8.150 nan 0.000 0.503 215 N N 0.263 118.884 118.700 -0.131 0.000 2.741 215 N HA -0.205 4.533 4.740 -0.003 0.000 0.250 215 N C 1.146 176.603 175.510 -0.087 0.000 1.115 215 N CA 1.410 54.356 53.050 -0.174 0.000 0.724 215 N CB -1.493 36.807 38.487 -0.311 0.000 1.090 215 N HN 0.968 nan 8.380 nan 0.000 0.558 216 S N -1.978 113.693 115.700 -0.048 0.000 2.447 216 S HA -0.072 4.396 4.470 -0.003 0.000 0.233 216 S C 1.108 175.893 174.600 0.309 0.000 1.006 216 S CA 0.953 59.190 58.200 0.061 0.000 0.957 216 S CB -0.254 62.947 63.200 0.001 0.000 0.773 216 S HN 0.668 nan 8.310 nan 0.000 0.507 217 H N 1.836 120.969 119.070 0.104 0.000 2.507 217 H HA 0.246 4.800 4.556 -0.003 0.000 0.294 217 H C 0.197 175.621 175.328 0.160 0.000 1.064 217 H CA -0.612 55.583 56.048 0.245 0.000 1.138 217 H CB 0.216 30.236 29.762 0.430 0.000 1.515 217 H HN 0.579 nan 8.280 nan 0.000 0.547 218 K N 0.988 121.471 120.400 0.139 0.000 2.202 218 K HA 0.072 4.390 4.320 -0.003 0.000 0.264 218 K C -0.071 176.548 176.600 0.031 0.000 1.010 218 K CA -0.365 55.957 56.287 0.059 0.000 0.940 218 K CB 0.902 33.350 32.500 -0.088 0.000 0.983 218 K HN 0.178 nan 8.250 nan 0.000 0.475 219 E N 0.158 120.390 120.200 0.053 0.000 2.637 219 E HA -0.213 4.135 4.350 -0.003 0.000 0.265 219 E C -0.009 176.542 176.600 -0.081 0.000 1.073 219 E CA 0.247 56.653 56.400 0.011 0.000 0.778 219 E CB -0.602 29.102 29.700 0.006 0.000 1.362 219 E HN 0.550 nan 8.360 nan 0.000 0.413 220 R N -1.041 119.390 120.500 -0.114 0.000 2.476 220 R HA 0.195 4.533 4.340 -0.003 0.000 0.276 220 R C 1.465 177.660 176.300 -0.175 0.000 0.941 220 R CA 0.906 56.818 56.100 -0.314 0.000 1.088 220 R CB 1.448 31.335 30.300 -0.687 0.000 1.216 220 R HN 0.367 nan 8.270 nan 0.000 0.533 221 G N -0.599 108.201 108.800 -0.001 0.000 2.421 221 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.188 221 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.188 221 G C 0.804 175.883 174.900 0.298 0.000 1.001 221 G CA -0.187 45.006 45.100 0.156 0.000 0.693 221 G HN 0.293 nan 8.290 nan 0.000 0.479 222 W N 1.305 122.760 121.300 0.259 0.000 2.338 222 W HA 0.115 4.773 4.660 -0.004 0.000 0.304 222 W C 2.456 179.172 176.519 0.327 0.000 1.212 222 W CA 1.478 59.020 57.345 0.327 0.000 1.264 222 W CB 0.058 29.648 29.460 0.217 0.000 1.142 222 W HN 0.357 nan 8.180 nan 0.000 0.512 223 E N -0.096 120.367 120.200 0.439 0.000 2.085 223 E HA -0.315 4.033 4.350 -0.003 0.000 0.194 223 E C 1.914 178.648 176.600 0.223 0.000 0.994 223 E CA 1.785 58.349 56.400 0.273 0.000 0.801 223 E CB -0.596 29.212 29.700 0.179 0.000 0.743 223 E HN 0.364 nan 8.360 nan 0.000 0.453 224 Q N -0.752 119.146 119.800 0.164 0.000 2.124 224 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 224 Q C 1.867 177.989 176.000 0.204 0.000 0.977 224 Q CA 1.154 56.943 55.803 -0.024 0.000 0.850 224 Q CB -0.137 28.287 28.738 -0.524 0.000 0.901 224 Q HN 0.335 nan 8.270 nan 0.000 0.429 225 F N 0.933 121.154 119.950 0.453 0.000 2.113 225 F HA -0.145 4.378 4.527 -0.006 0.000 0.297 225 F C 2.345 178.443 175.800 0.497 0.000 1.103 225 F CA 2.005 60.405 58.000 0.668 0.000 1.248 225 F CB -0.635 38.961 39.000 0.992 0.000 0.999 225 F HN 0.177 nan 8.300 nan 0.000 0.475 226 T N -2.857 111.897 114.554 0.334 0.000 2.995 226 T HA -0.123 4.225 4.350 -0.003 0.000 0.269 226 T C 1.609 176.336 174.700 0.045 0.000 1.091 226 T CA 1.257 63.410 62.100 0.089 0.000 1.128 226 T CB -0.521 68.397 68.868 0.084 0.000 0.891 226 T HN 0.153 nan 8.240 nan 0.000 0.492 227 D N 1.948 122.397 120.400 0.081 0.000 2.117 227 D HA 0.088 4.726 4.640 -0.003 0.000 0.198 227 D C 2.454 178.780 176.300 0.042 0.000 0.982 227 D CA 1.371 55.400 54.000 0.047 0.000 0.828 227 D CB -0.608 40.213 40.800 0.035 0.000 0.967 227 D HN 0.528 nan 8.370 nan 0.000 0.464 228 A N 0.401 123.241 122.820 0.033 0.000 1.933 228 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 228 A C 2.498 180.125 177.584 0.072 0.000 1.175 228 A CA 1.368 53.429 52.037 0.040 0.000 0.628 228 A CB -0.702 18.312 19.000 0.023 0.000 0.814 228 A HN 0.155 nan 8.150 nan 0.000 0.444 229 V N -0.472 119.450 119.914 0.014 0.000 2.261 229 V HA -0.228 3.890 4.120 -0.003 0.000 0.246 229 V C 2.550 178.787 176.094 0.237 0.000 1.047 229 V CA 1.994 64.394 62.300 0.165 0.000 1.015 229 V CB -0.953 30.961 31.823 0.152 0.000 0.642 229 V HN 0.360 nan 8.190 nan 0.000 0.446 230 V N -0.193 119.819 119.914 0.165 0.000 2.343 230 V HA -0.261 3.857 4.120 -0.003 0.000 0.247 230 V C 2.706 178.879 176.094 0.132 0.000 1.051 230 V CA 2.377 64.787 62.300 0.183 0.000 1.036 230 V CB -0.700 31.172 31.823 0.083 0.000 0.654 230 V HN 0.619 nan 8.190 nan 0.000 0.451 231 S N -1.497 114.260 115.700 0.095 0.000 2.368 231 S HA -0.279 4.189 4.470 -0.003 0.000 0.225 231 S C 1.674 176.321 174.600 0.078 0.000 1.030 231 S CA 2.004 60.240 58.200 0.059 0.000 0.999 231 S CB -0.481 62.751 63.200 0.053 0.000 0.844 231 S HN 0.708 nan 8.310 nan 0.000 0.459 232 W N 1.732 123.033 121.300 0.001 0.000 2.355 232 W HA -0.050 4.604 4.660 -0.009 0.000 0.309 232 W C 1.922 178.420 176.519 -0.035 0.000 1.206 232 W CA 1.554 58.883 57.345 -0.027 0.000 1.284 232 W CB -0.503 28.934 29.460 -0.037 0.000 1.145 232 W HN 0.286 nan 8.180 nan 0.000 0.502 233 L N 0.483 121.875 121.223 0.281 0.000 2.042 233 L HA -0.280 4.058 4.340 -0.003 0.000 0.210 233 L C 2.330 179.186 176.870 -0.023 0.000 1.076 233 L CA 1.960 56.888 54.840 0.146 0.000 0.749 233 L CB -1.223 40.978 42.059 0.235 0.000 0.893 233 L HN 0.146 nan 8.230 nan 0.000 0.432 234 N N -0.123 118.593 118.700 0.027 0.000 2.120 234 N HA -0.278 4.460 4.740 -0.003 0.000 0.188 234 N C 1.912 177.483 175.510 0.102 0.000 1.024 234 N CA 1.551 54.639 53.050 0.063 0.000 0.852 234 N CB -0.035 38.450 38.487 -0.003 0.000 1.003 234 N HN 0.302 nan 8.380 nan 0.000 0.424 235 Q N -0.949 118.782 119.800 -0.115 0.000 2.212 235 Q HA 0.027 4.365 4.340 -0.003 0.000 0.199 235 Q C 0.615 176.417 176.000 -0.329 0.000 0.950 235 Q CA 1.201 56.883 55.803 -0.202 0.000 0.863 235 Q CB 0.117 28.712 28.738 -0.238 0.000 0.944 235 Q HN 0.485 nan 8.270 nan 0.000 0.465 236 N N -0.905 117.445 118.700 -0.583 0.000 2.322 236 N HA 0.088 4.826 4.740 -0.003 0.000 0.181 236 N C -0.413 174.854 175.510 -0.405 0.000 1.088 236 N CA 0.009 52.645 53.050 -0.689 0.000 0.885 236 N CB 0.971 38.563 38.487 -1.492 0.000 1.013 236 N HN -0.057 nan 8.380 nan 0.000 0.472 237 S N -0.235 115.333 115.700 -0.220 0.000 2.745 237 S HA 0.435 4.903 4.470 -0.003 0.000 0.292 237 S C -0.600 174.067 174.600 0.112 0.000 1.127 237 S CA -0.759 57.425 58.200 -0.027 0.000 1.007 237 S CB 1.168 64.385 63.200 0.028 0.000 1.165 237 S HN 0.098 nan 8.310 nan 0.000 0.544 238 N N -0.672 118.110 118.700 0.135 0.000 2.371 238 N HA 0.393 5.131 4.740 -0.003 0.000 0.280 238 N C -0.134 175.419 175.510 0.071 0.000 1.084 238 N CA 0.490 53.556 53.050 0.026 0.000 0.892 238 N CB 1.786 40.233 38.487 -0.066 0.000 1.653 238 N HN 0.944 nan 8.380 nan 0.000 0.480 239 G N 1.710 110.515 108.800 0.008 0.000 2.176 239 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.252 239 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.252 239 G C -0.022 175.019 174.900 0.233 0.000 1.024 239 G CA 0.340 45.495 45.100 0.093 0.000 0.755 239 G HN 0.434 nan 8.290 nan 0.000 0.507 240 L N -0.414 121.059 121.223 0.417 0.000 2.417 240 L HA 0.468 4.806 4.340 -0.003 0.000 0.268 240 L C 0.777 177.720 176.870 0.122 0.000 1.158 240 L CA -0.729 54.169 54.840 0.098 0.000 0.819 240 L CB 1.329 43.233 42.059 -0.260 0.000 1.112 240 L HN -0.039 nan 8.230 nan 0.000 0.458 241 V N 2.968 122.871 119.914 -0.019 0.000 2.328 241 V HA 0.292 4.410 4.120 -0.003 0.000 0.278 241 V C -0.369 175.661 176.094 -0.107 0.000 1.021 241 V CA -0.341 61.996 62.300 0.062 0.000 0.838 241 V CB 0.907 32.764 31.823 0.057 0.000 0.999 241 V HN 0.338 nan 8.190 nan 0.000 0.447 242 F N 5.316 125.265 119.950 -0.002 0.000 2.410 242 F HA 0.559 5.083 4.527 -0.005 0.000 0.349 242 F C -0.119 175.634 175.800 -0.078 0.000 1.117 242 F CA -0.642 57.329 58.000 -0.048 0.000 1.104 242 F CB 1.535 40.507 39.000 -0.047 0.000 1.122 242 F HN 0.218 nan 8.300 nan 0.000 0.483 243 L N 5.450 126.678 121.223 0.009 0.000 2.301 243 L HA 0.388 4.726 4.340 -0.003 0.000 0.278 243 L C -0.615 176.175 176.870 -0.133 0.000 1.022 243 L CA -0.380 54.399 54.840 -0.101 0.000 0.854 243 L CB 0.898 42.761 42.059 -0.326 0.000 1.226 243 L HN 0.444 nan 8.230 nan 0.000 0.429 244 L N 3.226 124.519 121.223 0.116 0.000 2.259 244 L HA 0.311 4.649 4.340 -0.003 0.000 0.288 244 L C -0.934 176.184 176.870 0.414 0.000 1.051 244 L CA -0.442 54.502 54.840 0.175 0.000 0.824 244 L CB 0.562 42.711 42.059 0.150 0.000 1.206 244 L HN 0.483 nan 8.230 nan 0.000 0.429 245 W N 3.764 125.154 121.300 0.150 0.000 2.283 245 W HA 0.627 5.286 4.660 -0.002 0.000 0.317 245 W C 0.723 177.344 176.519 0.171 0.000 1.042 245 W CA -0.780 56.634 57.345 0.116 0.000 1.348 245 W CB 0.901 30.377 29.460 0.026 0.000 1.216 245 W HN 0.679 nan 8.180 nan 0.000 0.404 246 G N 1.223 110.225 108.800 0.336 0.000 2.663 246 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.686 246 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.686 246 G C 0.705 175.713 174.900 0.180 0.000 1.246 246 G CA -0.297 44.972 45.100 0.280 0.000 0.795 246 G HN 0.462 nan 8.290 nan 0.000 0.627 247 S N -0.472 115.277 115.700 0.083 0.000 2.365 247 S HA -0.162 4.306 4.470 -0.003 0.000 0.225 247 S C 2.019 176.550 174.600 -0.115 0.000 1.039 247 S CA 2.743 60.904 58.200 -0.066 0.000 1.033 247 S CB -0.397 62.685 63.200 -0.197 0.000 0.887 247 S HN 0.654 nan 8.310 nan 0.000 0.447 248 Y N 1.465 121.800 120.300 0.057 0.000 2.200 248 Y HA 0.069 4.617 4.550 -0.004 0.000 0.290 248 Y C 2.795 178.729 175.900 0.057 0.000 1.137 248 Y CA 0.943 59.072 58.100 0.048 0.000 1.163 248 Y CB -0.856 37.624 38.460 0.034 0.000 0.988 248 Y HN 0.373 nan 8.280 nan 0.000 0.518 249 A N -0.089 122.868 122.820 0.229 0.000 1.933 249 A HA -0.254 4.064 4.320 -0.003 0.000 0.218 249 A C 2.006 179.654 177.584 0.107 0.000 1.175 249 A CA 1.672 53.804 52.037 0.159 0.000 0.628 249 A CB -0.701 18.413 19.000 0.191 0.000 0.814 249 A HN 0.543 nan 8.150 nan 0.000 0.444 250 Q N -0.387 119.471 119.800 0.096 0.000 2.439 250 Q HA -0.114 4.224 4.340 -0.003 0.000 0.211 250 Q C 1.656 177.662 176.000 0.010 0.000 0.978 250 Q CA 1.146 56.978 55.803 0.050 0.000 0.897 250 Q CB -0.137 28.627 28.738 0.043 0.000 0.956 250 Q HN 0.641 nan 8.270 nan 0.000 0.483 251 K N 0.241 120.648 120.400 0.012 0.000 2.283 251 K HA -0.126 4.192 4.320 -0.003 0.000 0.202 251 K C 1.550 178.147 176.600 -0.004 0.000 1.048 251 K CA 0.811 57.098 56.287 -0.001 0.000 0.948 251 K CB 0.152 32.666 32.500 0.023 0.000 0.742 251 K HN -0.060 nan 8.250 nan 0.000 0.458 252 K N 0.137 120.536 120.400 -0.003 0.000 2.366 252 K HA -0.007 4.311 4.320 -0.003 0.000 0.198 252 K C 1.825 178.367 176.600 -0.097 0.000 1.044 252 K CA 0.599 56.863 56.287 -0.039 0.000 0.973 252 K CB -0.359 32.122 32.500 -0.031 0.000 0.767 252 K HN 0.250 nan 8.250 nan 0.000 0.475 253 G N 0.700 109.454 108.800 -0.077 0.000 2.505 253 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.220 253 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.220 253 G C 1.500 176.336 174.900 -0.107 0.000 1.145 253 G CA 1.534 46.574 45.100 -0.100 0.000 0.761 253 G HN 0.464 nan 8.290 nan 0.000 0.571 254 S N 0.769 116.424 115.700 -0.076 0.000 2.442 254 S HA 0.221 4.689 4.470 -0.003 0.000 0.236 254 S C 2.390 176.941 174.600 -0.081 0.000 1.007 254 S CA 1.285 59.445 58.200 -0.067 0.000 0.965 254 S CB -0.225 62.947 63.200 -0.046 0.000 0.773 254 S HN 0.638 nan 8.310 nan 0.000 0.504 255 A N 0.873 123.632 122.820 -0.102 0.000 2.167 255 A HA 0.417 4.735 4.320 -0.003 0.000 0.214 255 A C 0.837 178.329 177.584 -0.154 0.000 1.151 255 A CA 0.061 52.034 52.037 -0.108 0.000 0.735 255 A CB -0.435 18.507 19.000 -0.096 0.000 0.802 255 A HN 0.589 nan 8.150 nan 0.000 0.467 256 I N 0.284 120.724 120.570 -0.217 0.000 2.392 256 I HA 0.171 4.339 4.170 -0.003 0.000 0.295 256 I C -0.456 175.592 176.117 -0.115 0.000 0.985 256 I CA -0.750 60.393 61.300 -0.261 0.000 1.221 256 I CB 1.389 39.064 38.000 -0.542 0.000 1.366 256 I HN -0.016 nan 8.210 nan 0.000 0.467 257 D N 6.392 126.778 120.400 -0.022 0.000 2.359 257 D HA 0.041 4.679 4.640 -0.003 0.000 0.250 257 D C 1.059 177.336 176.300 -0.037 0.000 1.264 257 D CA -0.179 53.802 54.000 -0.030 0.000 0.911 257 D CB 0.752 41.529 40.800 -0.039 0.000 1.056 257 D HN 0.321 nan 8.370 nan 0.000 0.499 258 R N 3.092 123.561 120.500 -0.052 0.000 2.341 258 R HA -0.067 4.271 4.340 -0.003 0.000 0.213 258 R C 1.104 177.361 176.300 -0.072 0.000 1.082 258 R CA 0.548 56.621 56.100 -0.045 0.000 1.017 258 R CB 0.058 30.338 30.300 -0.033 0.000 0.860 258 R HN 0.415 nan 8.270 nan 0.000 0.473 259 K N -0.291 120.048 120.400 -0.101 0.000 2.313 259 K HA 0.094 4.412 4.320 -0.003 0.000 0.197 259 K C 1.851 178.327 176.600 -0.206 0.000 1.061 259 K CA 0.187 56.401 56.287 -0.123 0.000 0.980 259 K CB 0.234 32.680 32.500 -0.090 0.000 0.888 259 K HN 0.070 nan 8.250 nan 0.000 0.502 260 R N 0.368 120.715 120.500 -0.256 0.000 2.153 260 R HA -0.016 4.322 4.340 -0.003 0.000 0.218 260 R C 0.096 175.998 176.300 -0.664 0.000 1.072 260 R CA 0.909 56.745 56.100 -0.440 0.000 0.990 260 R CB 0.361 30.375 30.300 -0.477 0.000 0.889 260 R HN 0.149 nan 8.270 nan 0.000 0.452 261 H N -1.392 117.575 119.070 -0.172 0.000 2.946 261 H HA 0.320 4.874 4.556 -0.004 0.000 0.365 261 H C -0.906 174.275 175.328 -0.245 0.000 1.197 261 H CA -0.743 55.219 56.048 -0.143 0.000 1.131 261 H CB 1.286 31.136 29.762 0.147 0.000 1.849 261 H HN 0.126 nan 8.280 nan 0.000 0.555 262 H N 0.783 120.008 119.070 0.259 0.000 2.488 262 H HA 0.328 4.882 4.556 -0.003 0.000 0.322 262 H C -0.469 174.961 175.328 0.169 0.000 1.078 262 H CA -0.482 55.650 56.048 0.140 0.000 1.260 262 H CB 1.732 31.539 29.762 0.076 0.000 1.425 262 H HN 0.104 nan 8.280 nan 0.000 0.471 263 V N 5.635 125.665 119.914 0.194 0.000 2.407 263 V HA 0.157 4.275 4.120 -0.003 0.000 0.291 263 V C -0.443 175.682 176.094 0.051 0.000 1.018 263 V CA -0.698 61.680 62.300 0.129 0.000 0.842 263 V CB 1.474 33.322 31.823 0.041 0.000 0.996 263 V HN 0.389 nan 8.190 nan 0.000 0.426 264 L N 5.394 126.609 121.223 -0.012 0.000 2.322 264 L HA 0.625 4.963 4.340 -0.003 0.000 0.281 264 L C -0.020 176.870 176.870 0.033 0.000 1.014 264 L CA 0.007 54.746 54.840 -0.169 0.000 0.815 264 L CB 1.693 43.364 42.059 -0.646 0.000 1.247 264 L HN 0.650 nan 8.230 nan 0.000 0.421 265 Q N 1.530 121.434 119.800 0.173 0.000 2.356 265 Q HA 0.814 5.152 4.340 -0.003 0.000 0.270 265 Q C -0.747 175.444 176.000 0.317 0.000 1.058 265 Q CA -0.651 55.322 55.803 0.284 0.000 0.802 265 Q CB 3.156 31.981 28.738 0.146 0.000 1.303 265 Q HN 0.617 nan 8.270 nan 0.000 0.444 266 T N -0.451 114.275 114.554 0.286 0.000 2.711 266 T HA 0.673 5.021 4.350 -0.003 0.000 0.302 266 T C -1.447 173.279 174.700 0.042 0.000 1.373 266 T CA -0.172 61.963 62.100 0.058 0.000 1.000 266 T CB 1.303 70.022 68.868 -0.250 0.000 1.483 266 T HN 0.683 nan 8.240 nan 0.000 0.499 267 A N 1.640 124.431 122.820 -0.047 0.000 2.406 267 A HA 0.392 4.710 4.320 -0.003 0.000 0.243 267 A C 0.286 177.824 177.584 -0.077 0.000 1.082 267 A CA -0.119 51.888 52.037 -0.051 0.000 0.786 267 A CB -0.232 18.686 19.000 -0.136 0.000 1.029 267 A HN 0.862 nan 8.150 nan 0.000 0.495 268 H N 2.745 121.739 119.070 -0.127 0.000 2.848 268 H HA 0.089 4.643 4.556 -0.004 0.000 0.341 268 H C -1.571 173.469 175.328 -0.481 0.000 1.060 268 H CA -0.949 55.002 56.048 -0.162 0.000 1.444 268 H CB 1.220 30.971 29.762 -0.018 0.000 1.446 268 H HN 0.363 nan 8.280 nan 0.000 0.583 269 P HA -0.098 nan 4.420 nan 0.000 0.239 269 P C 0.573 177.537 177.300 -0.560 0.000 1.184 269 P CA 0.260 62.532 63.100 -1.380 0.000 0.760 269 P CB 0.105 30.512 31.700 -2.155 0.000 0.884 270 S N 1.127 116.823 115.700 -0.007 0.000 2.568 270 S HA 0.082 4.550 4.470 -0.003 0.000 0.282 270 S C -1.290 173.291 174.600 -0.031 0.000 1.338 270 S CA -0.852 57.403 58.200 0.093 0.000 1.045 270 S CB 0.223 63.541 63.200 0.196 0.000 0.873 270 S HN -0.099 nan 8.310 nan 0.000 0.516 271 P HA -0.071 nan 4.420 nan 0.000 0.218 271 P C 1.082 178.453 177.300 0.118 0.000 1.146 271 P CA 1.129 64.263 63.100 0.057 0.000 0.813 271 P CB 0.005 31.753 31.700 0.080 0.000 0.778 272 L N -1.451 119.825 121.223 0.088 0.000 2.465 272 L HA -0.062 4.276 4.340 -0.003 0.000 0.224 272 L C 1.514 178.402 176.870 0.030 0.000 1.145 272 L CA 1.502 56.412 54.840 0.116 0.000 0.834 272 L CB -0.464 41.635 42.059 0.067 0.000 0.944 272 L HN 0.154 nan 8.230 nan 0.000 0.451 273 S N -4.317 111.303 115.700 -0.133 0.000 2.661 273 S HA 0.005 4.473 4.470 -0.003 0.000 0.275 273 S C 1.248 175.551 174.600 -0.495 0.000 1.075 273 S CA 0.144 58.102 58.200 -0.403 0.000 1.251 273 S CB 0.003 63.086 63.200 -0.195 0.000 1.167 273 S HN -0.014 nan 8.310 nan 0.000 0.648 274 V N 2.908 122.614 119.914 -0.347 0.000 2.380 274 V HA -0.229 3.889 4.120 -0.003 0.000 0.251 274 V C 2.168 178.072 176.094 -0.317 0.000 1.063 274 V CA 2.491 64.528 62.300 -0.437 0.000 1.055 274 V CB -0.907 30.514 31.823 -0.671 0.000 0.657 274 V HN 0.826 nan 8.190 nan 0.000 0.455 275 Y N 0.259 120.502 120.300 -0.095 0.000 2.639 275 Y HA 0.101 4.649 4.550 -0.003 0.000 0.297 275 Y C 2.019 177.927 175.900 0.014 0.000 1.151 275 Y CA 0.514 58.631 58.100 0.029 0.000 1.335 275 Y CB -0.726 37.772 38.460 0.063 0.000 0.994 275 Y HN 0.151 nan 8.280 nan 0.000 0.548 276 R N 0.712 120.985 120.500 -0.378 0.000 2.449 276 R HA 0.317 4.655 4.340 -0.003 0.000 0.262 276 R C 0.983 177.212 176.300 -0.118 0.000 1.006 276 R CA 0.527 56.485 56.100 -0.236 0.000 1.104 276 R CB 0.130 30.221 30.300 -0.349 0.000 1.206 276 R HN 0.705 nan 8.270 nan 0.000 0.538 277 G N 0.005 108.754 108.800 -0.086 0.000 2.705 277 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.193 277 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.193 277 G C 0.508 175.301 174.900 -0.178 0.000 1.015 277 G CA -0.339 44.704 45.100 -0.095 0.000 0.743 277 G HN 0.297 nan 8.290 nan 0.000 0.476 278 F N 1.700 121.426 119.950 -0.372 0.000 2.102 278 F HA 0.352 4.876 4.527 -0.004 0.000 0.298 278 F C 1.165 176.752 175.800 -0.355 0.000 1.105 278 F CA 0.869 58.539 58.000 -0.549 0.000 1.239 278 F CB -0.152 38.399 39.000 -0.748 0.000 0.991 278 F HN 0.095 nan 8.300 nan 0.000 0.474 279 F N 0.825 120.702 119.950 -0.122 0.000 2.533 279 F HA 0.296 4.822 4.527 -0.003 0.000 0.378 279 F C 1.357 177.040 175.800 -0.194 0.000 1.070 279 F CA 0.351 58.266 58.000 -0.141 0.000 1.172 279 F CB 0.190 39.189 39.000 -0.002 0.000 1.085 279 F HN 0.314 nan 8.300 nan 0.000 0.552 280 G N 1.374 110.149 108.800 -0.043 0.000 2.179 280 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.220 280 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.220 280 G C 1.068 175.864 174.900 -0.173 0.000 0.990 280 G CA 0.038 45.086 45.100 -0.087 0.000 0.646 280 G HN 0.904 nan 8.290 nan 0.000 0.517 281 C N 0.450 119.540 119.300 -0.349 0.000 2.432 281 C HA 0.312 4.770 4.460 -0.003 0.000 0.280 281 C C 1.949 176.802 174.990 -0.229 0.000 1.353 281 C CA 1.145 59.924 59.018 -0.397 0.000 1.766 281 C CB -0.942 26.263 27.740 -0.891 0.000 1.924 281 C HN 0.840 nan 8.230 nan 0.000 0.509 282 R N -0.437 119.901 120.500 -0.270 0.000 3.627 282 R HA -0.222 4.116 4.340 -0.003 0.000 0.281 282 R C 0.442 176.663 176.300 -0.132 0.000 1.140 282 R CA 0.927 56.937 56.100 -0.151 0.000 0.761 282 R CB -2.588 27.668 30.300 -0.073 0.000 1.181 282 R HN 0.683 nan 8.270 nan 0.000 0.472 283 H N -0.432 118.323 119.070 -0.525 0.000 2.421 283 H HA -0.070 4.484 4.556 -0.003 0.000 0.298 283 H C 1.698 176.676 175.328 -0.582 0.000 1.087 283 H CA 1.857 57.581 56.048 -0.540 0.000 1.330 283 H CB -0.201 29.206 29.762 -0.592 0.000 1.388 283 H HN 0.371 nan 8.280 nan 0.000 0.526 284 F N 0.157 119.926 119.950 -0.301 0.000 2.128 284 F HA -0.167 4.358 4.527 -0.004 0.000 0.295 284 F C 2.790 178.486 175.800 -0.172 0.000 1.100 284 F CA 1.062 58.671 58.000 -0.652 0.000 1.260 284 F CB -0.546 37.681 39.000 -1.288 0.000 1.009 284 F HN 0.143 nan 8.300 nan 0.000 0.476 285 S N 0.439 116.164 115.700 0.042 0.000 2.368 285 S HA -0.159 4.309 4.470 -0.003 0.000 0.224 285 S C 1.845 176.481 174.600 0.060 0.000 1.029 285 S CA 0.900 59.153 58.200 0.088 0.000 0.988 285 S CB -0.596 62.631 63.200 0.044 0.000 0.838 285 S HN 0.332 nan 8.310 nan 0.000 0.462 286 K N 0.800 121.196 120.400 -0.006 0.000 2.103 286 K HA -0.057 4.261 4.320 -0.003 0.000 0.207 286 K C 2.363 178.942 176.600 -0.035 0.000 1.048 286 K CA 1.722 57.984 56.287 -0.042 0.000 0.930 286 K CB -0.643 31.804 32.500 -0.089 0.000 0.716 286 K HN 0.414 nan 8.250 nan 0.000 0.444 287 T N 1.386 115.948 114.554 0.015 0.000 2.708 287 T HA -0.102 4.246 4.350 -0.003 0.000 0.266 287 T C 1.555 176.313 174.700 0.097 0.000 1.037 287 T CA 1.343 63.485 62.100 0.071 0.000 1.146 287 T CB -0.230 68.774 68.868 0.228 0.000 0.865 287 T HN 0.200 nan 8.240 nan 0.000 0.435 288 N N 1.010 119.814 118.700 0.172 0.000 2.166 288 N HA -0.058 4.680 4.740 -0.003 0.000 0.186 288 N C 1.898 177.437 175.510 0.049 0.000 1.019 288 N CA 0.953 54.076 53.050 0.123 0.000 0.856 288 N CB -0.234 38.363 38.487 0.184 0.000 0.993 288 N HN 0.570 nan 8.380 nan 0.000 0.426 289 E N 0.522 120.738 120.200 0.026 0.000 2.051 289 E HA -0.070 4.278 4.350 -0.003 0.000 0.192 289 E C 2.017 178.586 176.600 -0.052 0.000 0.991 289 E CA 0.676 57.069 56.400 -0.012 0.000 0.799 289 E CB -0.108 29.576 29.700 -0.026 0.000 0.748 289 E HN 0.275 nan 8.360 nan 0.000 0.449 290 L N 0.634 121.794 121.223 -0.104 0.000 2.046 290 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 290 L C 2.448 179.279 176.870 -0.065 0.000 1.077 290 L CA 0.824 55.540 54.840 -0.207 0.000 0.747 290 L CB -0.378 41.441 42.059 -0.401 0.000 0.896 290 L HN 0.180 nan 8.230 nan 0.000 0.432 291 L N -0.853 120.364 121.223 -0.010 0.000 1.994 291 L HA -0.227 4.111 4.340 -0.003 0.000 0.208 291 L C 2.904 179.784 176.870 0.017 0.000 1.071 291 L CA 1.213 56.066 54.840 0.021 0.000 0.745 291 L CB -0.593 41.475 42.059 0.015 0.000 0.892 291 L HN 0.355 nan 8.230 nan 0.000 0.431 292 Q N 0.252 120.057 119.800 0.009 0.000 2.096 292 Q HA -0.239 4.099 4.340 -0.003 0.000 0.204 292 Q C 2.180 178.186 176.000 0.010 0.000 0.982 292 Q CA 1.519 57.328 55.803 0.010 0.000 0.850 292 Q CB -0.220 28.524 28.738 0.010 0.000 0.901 292 Q HN 0.510 nan 8.270 nan 0.000 0.422 293 K N 0.098 120.501 120.400 0.004 0.000 2.148 293 K HA -0.009 4.309 4.320 -0.003 0.000 0.204 293 K C 1.959 178.578 176.600 0.032 0.000 1.050 293 K CA 0.867 57.161 56.287 0.012 0.000 0.942 293 K CB 0.098 32.597 32.500 -0.001 0.000 0.724 293 K HN -0.018 nan 8.250 nan 0.000 0.446 294 S N -0.464 115.264 115.700 0.047 0.000 2.603 294 S HA 0.059 4.527 4.470 -0.003 0.000 0.220 294 S C 0.951 175.572 174.600 0.034 0.000 0.967 294 S CA 0.669 58.904 58.200 0.058 0.000 0.920 294 S CB 0.547 63.802 63.200 0.091 0.000 0.773 294 S HN 0.594 nan 8.310 nan 0.000 0.529 295 G N 1.795 110.610 108.800 0.025 0.000 2.137 295 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.237 295 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.237 295 G C -0.225 174.684 174.900 0.016 0.000 1.002 295 G CA -0.124 44.986 45.100 0.017 0.000 0.702 295 G HN 0.460 nan 8.290 nan 0.000 0.515 296 K N -0.149 120.261 120.400 0.017 0.000 2.156 296 K HA 0.509 4.827 4.320 -0.003 0.000 0.250 296 K C 0.349 176.951 176.600 0.003 0.000 0.955 296 K CA -0.927 55.367 56.287 0.012 0.000 0.855 296 K CB 1.828 34.338 32.500 0.016 0.000 1.101 296 K HN 0.139 nan 8.250 nan 0.000 0.434 297 K N 3.264 123.662 120.400 -0.003 0.000 2.401 297 K HA 0.093 4.411 4.320 -0.003 0.000 0.278 297 K C -2.086 174.496 176.600 -0.031 0.000 1.018 297 K CA -1.231 55.049 56.287 -0.012 0.000 0.981 297 K CB 0.444 32.937 32.500 -0.012 0.000 0.933 297 K HN 0.303 nan 8.250 nan 0.000 0.477 298 P HA 0.062 nan 4.420 nan 0.000 0.274 298 P C -0.403 176.805 177.300 -0.154 0.000 1.246 298 P CA -0.431 62.633 63.100 -0.059 0.000 0.795 298 P CB 0.609 32.301 31.700 -0.014 0.000 1.006 299 I N 1.598 121.979 120.570 -0.314 0.000 2.474 299 I HA 0.093 4.261 4.170 -0.003 0.000 0.287 299 I C 0.840 176.594 176.117 -0.606 0.000 1.048 299 I CA 0.019 60.949 61.300 -0.618 0.000 1.383 299 I CB -0.250 36.952 38.000 -1.329 0.000 1.412 299 I HN 0.339 nan 8.210 nan 0.000 0.531 300 D N 5.934 126.116 120.400 -0.363 0.000 2.468 300 D HA 0.082 4.720 4.640 -0.003 0.000 0.218 300 D C 0.723 176.976 176.300 -0.079 0.000 1.155 300 D CA -0.332 53.590 54.000 -0.129 0.000 0.924 300 D CB 0.241 41.039 40.800 -0.004 0.000 1.029 300 D HN 0.372 nan 8.370 nan 0.000 0.515 301 W N 2.743 124.086 121.300 0.072 0.000 2.468 301 W HA -0.015 4.643 4.660 -0.003 0.000 0.262 301 W C 2.270 179.124 176.519 0.559 0.000 1.241 301 W CA 0.034 57.420 57.345 0.068 0.000 1.232 301 W CB 0.185 29.529 29.460 -0.194 0.000 1.124 301 W HN 0.349 nan 8.180 nan 0.000 0.597 302 K N 1.242 121.994 120.400 0.587 0.000 2.365 302 K HA -0.087 4.231 4.320 -0.003 0.000 0.197 302 K C 0.601 177.378 176.600 0.295 0.000 1.042 302 K CA 0.391 56.926 56.287 0.413 0.000 0.987 302 K CB -0.010 32.613 32.500 0.205 0.000 0.779 302 K HN -0.047 nan 8.250 nan 0.000 0.484 303 E N 1.857 122.242 120.200 0.308 0.000 1.775 303 E HA 0.061 4.409 4.350 -0.003 0.000 0.266 303 E C -0.917 175.854 176.600 0.285 0.000 1.191 303 E CA -0.142 56.397 56.400 0.233 0.000 1.048 303 E CB -0.052 29.750 29.700 0.170 0.000 1.081 303 E HN 0.211 nan 8.360 nan 0.000 0.434 304 L N 0.000 121.361 121.223 0.230 0.000 2.949 304 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 304 L CA 0.000 54.966 54.840 0.210 0.000 0.813 304 L CB 0.000 42.150 42.059 0.152 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502