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 1x0p_1_A DATA FIRST_RESID 102 DATA SEQUENCE GLHRLIYLSC ATDGLSYPDL RDIMAKSEVN NLRDGITGML CYGNGMFLQT DATA SEQUENCE LEGDRQKVSE TYARILKDPR HHSAEIVEFK AIEERTFINW SMRLVQLGEM DATA SEQUENCE DSDTIRRLRL KYSPAATFQP RSMTAEQCFR FLKELYDMSQ GS 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 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G C 0.000 175.016 174.900 0.193 0.000 0.946 102 G CA 0.000 45.185 45.100 0.142 0.000 0.502 103 L N 0.604 121.834 121.223 0.011 0.000 2.305 103 L HA 0.801 5.141 4.340 0.000 0.000 0.281 103 L C -0.342 176.405 176.870 -0.205 0.000 1.085 103 L CA -0.261 54.578 54.840 -0.002 0.000 0.813 103 L CB 0.377 42.408 42.059 -0.047 0.000 1.157 103 L HN 0.661 nan 8.230 nan 0.000 0.436 104 H N 2.964 121.968 119.070 -0.111 0.000 2.949 104 H HA 0.711 5.267 4.556 0.000 0.000 0.356 104 H C -1.018 174.152 175.328 -0.263 0.000 1.212 104 H CA -0.882 55.006 56.048 -0.267 0.000 1.136 104 H CB 1.348 30.827 29.762 -0.471 0.000 1.869 104 H HN 0.564 nan 8.280 nan 0.000 0.556 105 R N 1.410 121.756 120.500 -0.257 0.000 2.575 105 R HA 0.529 4.869 4.340 0.000 0.000 0.293 105 R C -1.829 174.328 176.300 -0.239 0.000 0.983 105 R CA -0.954 55.054 56.100 -0.154 0.000 0.887 105 R CB 1.254 31.532 30.300 -0.036 0.000 1.184 105 R HN 0.492 nan 8.270 nan 0.000 0.445 106 L N 5.384 126.573 121.223 -0.058 0.000 2.334 106 L HA 0.678 5.018 4.340 0.000 0.000 0.273 106 L C -1.431 175.489 176.870 0.084 0.000 1.013 106 L CA -0.435 54.458 54.840 0.089 0.000 0.816 106 L CB 1.713 43.920 42.059 0.247 0.000 1.278 106 L HN 0.686 nan 8.230 nan 0.000 0.431 107 I N 5.010 125.640 120.570 0.100 0.000 2.607 107 I HA 0.438 4.608 4.170 0.000 0.000 0.290 107 I C -1.495 174.687 176.117 0.109 0.000 1.129 107 I CA -0.654 60.679 61.300 0.055 0.000 1.042 107 I CB 1.940 39.972 38.000 0.053 0.000 1.242 107 I HN 0.751 nan 8.210 nan 0.000 0.421 108 Y N 5.921 126.244 120.300 0.038 0.000 2.625 108 Y HA 0.838 5.388 4.550 0.000 0.000 0.338 108 Y C -1.897 174.080 175.900 0.128 0.000 1.123 108 Y CA -1.440 56.697 58.100 0.062 0.000 1.046 108 Y CB 1.235 39.730 38.460 0.059 0.000 1.299 108 Y HN 0.414 nan 8.280 nan 0.000 0.464 109 L N 0.855 122.199 121.223 0.202 0.000 2.309 109 L HA 1.043 5.383 4.340 0.000 0.000 0.261 109 L C -0.460 176.610 176.870 0.334 0.000 1.021 109 L CA -0.720 54.208 54.840 0.148 0.000 0.823 109 L CB 2.029 44.126 42.059 0.063 0.000 1.366 109 L HN 1.084 nan 8.230 nan 0.000 0.423 110 S N -0.873 115.012 115.700 0.309 0.000 2.611 110 S HA 0.695 5.165 4.470 0.000 0.000 0.268 110 S C -1.259 173.456 174.600 0.191 0.000 1.156 110 S CA -0.828 57.528 58.200 0.260 0.000 0.817 110 S CB 0.942 64.381 63.200 0.400 0.000 1.122 110 S HN 0.928 nan 8.310 nan 0.000 0.466 111 C N 2.406 121.686 119.300 -0.032 0.000 2.295 111 C HA 0.882 5.342 4.460 0.000 0.000 0.331 111 C C 1.183 176.147 174.990 -0.043 0.000 1.280 111 C CA -0.244 58.684 59.018 -0.151 0.000 1.746 111 C CB -0.132 27.326 27.740 -0.469 0.000 2.328 111 C HN 1.078 nan 8.230 nan 0.000 0.521 112 A N 3.494 126.373 122.820 0.098 0.000 2.462 112 A HA 0.451 4.771 4.320 0.000 0.000 0.243 112 A C 0.600 178.317 177.584 0.222 0.000 1.076 112 A CA 0.270 52.435 52.037 0.213 0.000 0.773 112 A CB 0.025 19.043 19.000 0.030 0.000 1.010 112 A HN 0.865 nan 8.150 nan 0.000 0.493 113 T N 2.778 117.513 114.554 0.300 0.000 2.901 113 T HA 0.147 4.498 4.350 0.000 0.000 0.301 113 T C -0.018 174.784 174.700 0.170 0.000 1.012 113 T CA -0.007 62.271 62.100 0.298 0.000 1.135 113 T CB 0.052 69.066 68.868 0.243 0.000 0.936 113 T HN 0.632 nan 8.240 nan 0.000 0.539 114 D N 2.063 122.550 120.400 0.143 0.000 2.583 114 D HA 0.230 4.870 4.640 0.000 0.000 0.232 114 D C 1.422 177.754 176.300 0.053 0.000 1.128 114 D CA 1.647 55.697 54.000 0.083 0.000 0.859 114 D CB 0.298 41.134 40.800 0.059 0.000 1.169 114 D HN 0.916 nan 8.370 nan 0.000 0.481 115 G N 1.402 110.222 108.800 0.033 0.000 2.176 115 G HA2 -0.285 3.675 3.960 0.000 0.000 0.232 115 G HA3 -0.285 3.675 3.960 0.000 0.000 0.232 115 G C 0.362 175.259 174.900 -0.006 0.000 0.986 115 G CA 0.004 45.111 45.100 0.011 0.000 0.643 115 G HN 0.546 nan 8.290 nan 0.000 0.522 116 L N 2.858 124.082 121.223 0.001 0.000 2.678 116 L HA 0.461 4.801 4.340 0.000 0.000 0.285 116 L C 0.952 177.759 176.870 -0.105 0.000 1.233 116 L CA 0.853 55.672 54.840 -0.035 0.000 0.920 116 L CB 0.277 42.304 42.059 -0.052 0.000 1.176 116 L HN 0.785 nan 8.230 nan 0.000 0.495 117 S N 3.392 119.032 115.700 -0.100 0.000 2.747 117 S HA 0.414 4.884 4.470 0.000 0.000 0.300 117 S C 0.888 175.402 174.600 -0.142 0.000 1.121 117 S CA -0.598 57.516 58.200 -0.144 0.000 0.995 117 S CB 0.565 63.740 63.200 -0.041 0.000 1.113 117 S HN 0.531 nan 8.310 nan 0.000 0.547 118 Y N 0.970 121.276 120.300 0.010 0.000 2.181 118 Y HA 0.113 4.663 4.550 0.000 0.000 0.288 118 Y C -0.874 175.024 175.900 -0.003 0.000 1.146 118 Y CA 0.998 59.101 58.100 0.006 0.000 1.164 118 Y CB -2.254 36.214 38.460 0.013 0.000 0.982 118 Y HN 0.532 nan 8.280 nan 0.000 0.515 119 P HA -0.131 nan 4.420 nan 0.000 0.216 119 P C 1.112 178.437 177.300 0.043 0.000 1.150 119 P CA 1.955 65.104 63.100 0.080 0.000 0.837 119 P CB 0.070 31.806 31.700 0.060 0.000 0.786 120 D N -0.738 119.675 120.400 0.022 0.000 2.117 120 D HA -0.111 4.529 4.640 0.000 0.000 0.197 120 D C 2.020 178.313 176.300 -0.012 0.000 0.987 120 D CA 1.067 55.064 54.000 -0.004 0.000 0.829 120 D CB -0.553 40.237 40.800 -0.017 0.000 0.961 120 D HN 0.194 nan 8.370 nan 0.000 0.460 121 L N 0.416 121.641 121.223 0.003 0.000 2.083 121 L HA -0.138 4.202 4.340 0.000 0.000 0.209 121 L C 2.626 179.503 176.870 0.012 0.000 1.083 121 L CA 1.025 55.868 54.840 0.006 0.000 0.752 121 L CB -0.211 41.875 42.059 0.045 0.000 0.899 121 L HN -0.080 nan 8.230 nan 0.000 0.433 122 R N -0.117 120.403 120.500 0.033 0.000 2.081 122 R HA -0.196 4.144 4.340 0.000 0.000 0.235 122 R C 1.946 178.248 176.300 0.004 0.000 1.131 122 R CA 1.825 57.938 56.100 0.022 0.000 0.960 122 R CB -0.363 29.955 30.300 0.031 0.000 0.856 122 R HN 0.335 nan 8.270 nan 0.000 0.436 123 D N 0.359 120.758 120.400 -0.002 0.000 2.097 123 D HA -0.106 4.534 4.640 0.000 0.000 0.197 123 D C 1.721 178.004 176.300 -0.029 0.000 0.984 123 D CA 1.057 55.050 54.000 -0.012 0.000 0.826 123 D CB 0.072 40.865 40.800 -0.012 0.000 0.973 123 D HN 0.093 nan 8.370 nan 0.000 0.460 124 I N 0.044 120.584 120.570 -0.050 0.000 2.118 124 I HA -0.300 3.870 4.170 0.000 0.000 0.241 124 I C 2.274 178.357 176.117 -0.058 0.000 1.070 124 I CA 0.853 62.102 61.300 -0.085 0.000 1.327 124 I CB -0.257 37.654 38.000 -0.149 0.000 1.034 124 I HN 0.200 nan 8.210 nan 0.000 0.405 125 M N 0.218 119.795 119.600 -0.038 0.000 2.117 125 M HA -0.178 4.302 4.480 0.000 0.000 0.262 125 M C 2.613 178.911 176.300 -0.004 0.000 1.065 125 M CA 2.053 57.342 55.300 -0.018 0.000 1.114 125 M CB -1.549 31.044 32.600 -0.010 0.000 1.361 125 M HN 0.339 nan 8.290 nan 0.000 0.408 126 A N 0.467 123.285 122.820 -0.003 0.000 1.865 126 A HA -0.211 4.109 4.320 0.000 0.000 0.217 126 A C 2.322 179.909 177.584 0.006 0.000 1.191 126 A CA 1.959 53.999 52.037 0.005 0.000 0.623 126 A CB -0.610 18.392 19.000 0.004 0.000 0.826 126 A HN 0.497 nan 8.150 nan 0.000 0.444 127 K N -0.250 120.148 120.400 -0.004 0.000 2.097 127 K HA -0.052 4.268 4.320 0.000 0.000 0.205 127 K C 2.402 179.005 176.600 0.005 0.000 1.050 127 K CA 1.331 57.617 56.287 -0.002 0.000 0.938 127 K CB -0.201 32.291 32.500 -0.014 0.000 0.718 127 K HN 0.444 nan 8.250 nan 0.000 0.442 128 S N 1.514 117.215 115.700 0.000 0.000 2.359 128 S HA -0.183 4.287 4.470 0.000 0.000 0.224 128 S C 1.820 176.442 174.600 0.037 0.000 1.035 128 S CA 1.454 59.663 58.200 0.015 0.000 1.018 128 S CB -0.204 62.999 63.200 0.005 0.000 0.876 128 S HN 0.332 nan 8.310 nan 0.000 0.448 129 E N 0.414 120.638 120.200 0.040 0.000 2.051 129 E HA -0.114 4.236 4.350 0.000 0.000 0.192 129 E C 2.137 178.768 176.600 0.053 0.000 0.991 129 E CA 1.240 57.676 56.400 0.060 0.000 0.799 129 E CB -0.200 29.537 29.700 0.061 0.000 0.748 129 E HN 0.243 nan 8.360 nan 0.000 0.449 130 V N 1.809 121.745 119.914 0.038 0.000 2.270 130 V HA -0.258 3.862 4.120 0.000 0.000 0.245 130 V C 1.845 177.959 176.094 0.033 0.000 1.043 130 V CA 1.760 64.080 62.300 0.033 0.000 1.014 130 V CB -0.512 31.325 31.823 0.023 0.000 0.645 130 V HN 0.282 nan 8.190 nan 0.000 0.447 131 N N 0.780 119.498 118.700 0.030 0.000 2.106 131 N HA -0.130 4.610 4.740 0.000 0.000 0.188 131 N C 1.682 177.217 175.510 0.042 0.000 1.029 131 N CA 1.481 54.550 53.050 0.031 0.000 0.848 131 N CB -0.649 37.853 38.487 0.025 0.000 1.007 131 N HN 0.445 nan 8.380 nan 0.000 0.423 132 N N 1.432 120.163 118.700 0.052 0.000 2.120 132 N HA -0.088 4.652 4.740 0.000 0.000 0.188 132 N C 1.860 177.408 175.510 0.063 0.000 1.024 132 N CA 0.312 53.401 53.050 0.065 0.000 0.852 132 N CB -0.591 37.944 38.487 0.080 0.000 1.003 132 N HN 0.233 nan 8.380 nan 0.000 0.424 133 L N 0.934 122.193 121.223 0.060 0.000 2.042 133 L HA -0.177 4.163 4.340 0.000 0.000 0.210 133 L C 2.615 179.511 176.870 0.043 0.000 1.076 133 L CA 1.324 56.197 54.840 0.054 0.000 0.749 133 L CB -0.132 41.958 42.059 0.051 0.000 0.893 133 L HN 0.200 nan 8.230 nan 0.000 0.432 134 R N -0.142 120.381 120.500 0.039 0.000 2.070 134 R HA -0.187 4.153 4.340 0.000 0.000 0.233 134 R C 1.419 177.740 176.300 0.035 0.000 1.137 134 R CA 2.015 58.135 56.100 0.033 0.000 0.945 134 R CB -0.210 30.107 30.300 0.029 0.000 0.845 134 R HN 0.394 nan 8.270 nan 0.000 0.430 135 D N -0.808 119.617 120.400 0.041 0.000 2.363 135 D HA 0.065 4.705 4.640 0.000 0.000 0.226 135 D C 0.759 177.090 176.300 0.050 0.000 1.020 135 D CA 1.066 55.093 54.000 0.045 0.000 0.892 135 D CB 0.315 41.145 40.800 0.050 0.000 0.900 135 D HN 0.588 nan 8.370 nan 0.000 0.531 136 G N 1.182 110.012 108.800 0.050 0.000 2.176 136 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 136 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 136 G C 0.221 175.158 174.900 0.063 0.000 1.024 136 G CA -0.116 45.014 45.100 0.051 0.000 0.755 136 G HN 0.364 nan 8.290 nan 0.000 0.507 137 I N 1.034 121.647 120.570 0.072 0.000 2.460 137 I HA 0.633 4.803 4.170 0.000 0.000 0.298 137 I C 0.807 176.983 176.117 0.098 0.000 0.989 137 I CA -0.196 61.155 61.300 0.086 0.000 1.173 137 I CB 2.016 40.070 38.000 0.090 0.000 1.338 137 I HN 0.298 nan 8.210 nan 0.000 0.456 138 T N 1.326 115.948 114.554 0.113 0.000 2.901 138 T HA 0.946 5.296 4.350 0.000 0.000 0.293 138 T C -0.318 174.474 174.700 0.153 0.000 1.084 138 T CA -0.786 61.403 62.100 0.148 0.000 1.008 138 T CB 2.348 71.308 68.868 0.153 0.000 1.170 138 T HN 0.970 nan 8.240 nan 0.000 0.509 139 G N 0.379 109.295 108.800 0.193 0.000 2.321 139 G HA2 0.502 4.462 3.960 0.000 0.000 0.296 139 G HA3 0.502 4.462 3.960 0.000 0.000 0.296 139 G C -2.104 172.860 174.900 0.108 0.000 1.287 139 G CA -0.898 44.255 45.100 0.088 0.000 0.846 139 G HN 0.783 nan 8.290 nan 0.000 0.508 140 M N 0.039 119.583 119.600 -0.093 0.000 2.446 140 M HA 0.618 5.098 4.480 0.000 0.000 0.294 140 M C -1.703 174.552 176.300 -0.076 0.000 1.158 140 M CA -0.676 54.597 55.300 -0.045 0.000 0.899 140 M CB 1.860 34.399 32.600 -0.102 0.000 1.687 140 M HN 0.610 nan 8.290 nan 0.000 0.455 141 L N 2.837 124.050 121.223 -0.017 0.000 2.385 141 L HA 0.685 5.025 4.340 0.000 0.000 0.273 141 L C -1.466 175.453 176.870 0.081 0.000 0.990 141 L CA -0.270 54.583 54.840 0.021 0.000 0.821 141 L CB 1.625 43.697 42.059 0.021 0.000 1.279 141 L HN 0.881 nan 8.230 nan 0.000 0.412 142 C N 5.102 124.494 119.300 0.154 0.000 2.408 142 C HA 0.718 5.178 4.460 0.000 0.000 0.321 142 C C -1.411 173.759 174.990 0.301 0.000 1.245 142 C CA -0.529 58.582 59.018 0.154 0.000 1.523 142 C CB 0.622 28.442 27.740 0.133 0.000 2.178 142 C HN 0.802 nan 8.230 nan 0.000 0.488 143 Y N 4.157 124.479 120.300 0.036 0.000 2.346 143 Y HA 0.721 5.271 4.550 0.000 0.000 0.332 143 Y C -0.162 175.658 175.900 -0.133 0.000 0.985 143 Y CA 0.044 58.115 58.100 -0.049 0.000 1.112 143 Y CB 1.625 40.066 38.460 -0.032 0.000 1.170 143 Y HN 1.098 nan 8.280 nan 0.000 0.447 144 G N 3.654 112.028 108.800 -0.711 0.000 2.655 144 G HA2 0.309 4.269 3.960 0.000 0.000 0.296 144 G HA3 0.309 4.269 3.960 0.000 0.000 0.296 144 G C -0.941 173.780 174.900 -0.299 0.000 1.485 144 G CA -0.726 44.024 45.100 -0.584 0.000 0.869 144 G HN 0.754 nan 8.290 nan 0.000 0.540 145 N N -0.647 117.886 118.700 -0.279 0.000 2.721 145 N HA -0.071 4.669 4.740 0.000 0.000 0.249 145 N C 1.497 176.914 175.510 -0.155 0.000 1.072 145 N CA 2.691 55.665 53.050 -0.126 0.000 0.710 145 N CB -0.940 37.563 38.487 0.027 0.000 0.993 145 N HN 2.474 nan 8.380 nan 0.000 0.547 146 G N -2.128 106.484 108.800 -0.314 0.000 2.179 146 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 146 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 146 G C -0.099 174.753 174.900 -0.080 0.000 1.010 146 G CA 0.875 45.897 45.100 -0.129 0.000 0.736 146 G HN 0.399 nan 8.290 nan 0.000 0.513 147 M N -0.881 118.635 119.600 -0.141 0.000 2.530 147 M HA 0.651 5.131 4.480 0.000 0.000 0.307 147 M C -0.533 175.823 176.300 0.093 0.000 1.161 147 M CA -1.094 54.206 55.300 0.000 0.000 0.903 147 M CB 1.773 34.375 32.600 0.002 0.000 1.711 147 M HN 0.027 nan 8.290 nan 0.000 0.451 148 F N 2.364 122.504 119.950 0.316 0.000 2.469 148 F HA 0.668 5.195 4.527 0.000 0.000 0.332 148 F C -0.389 175.515 175.800 0.173 0.000 1.103 148 F CA -0.970 57.205 58.000 0.292 0.000 0.979 148 F CB 1.757 40.906 39.000 0.248 0.000 1.137 148 F HN 0.370 nan 8.300 nan 0.000 0.463 149 L N 4.256 125.699 121.223 0.367 0.000 2.441 149 L HA 0.454 4.794 4.340 0.000 0.000 0.270 149 L C -1.165 175.702 176.870 -0.006 0.000 0.973 149 L CA -0.194 54.740 54.840 0.156 0.000 0.842 149 L CB 1.627 43.900 42.059 0.358 0.000 1.239 149 L HN 0.710 nan 8.230 nan 0.000 0.406 150 Q N 2.472 122.084 119.800 -0.313 0.000 2.423 150 Q HA 0.718 5.058 4.340 0.000 0.000 0.278 150 Q C -1.583 174.237 176.000 -0.300 0.000 1.097 150 Q CA -0.600 55.009 55.803 -0.323 0.000 0.809 150 Q CB 2.410 30.910 28.738 -0.397 0.000 1.391 150 Q HN 0.661 nan 8.270 nan 0.000 0.428 151 T N 2.727 117.136 114.554 -0.241 0.000 2.886 151 T HA 0.646 4.996 4.350 0.000 0.000 0.292 151 T C -1.524 173.099 174.700 -0.129 0.000 1.012 151 T CA -0.488 61.480 62.100 -0.219 0.000 0.982 151 T CB 0.708 69.297 68.868 -0.465 0.000 1.018 151 T HN 0.519 nan 8.240 nan 0.000 0.451 152 L N 3.809 125.034 121.223 0.003 0.000 2.385 152 L HA 0.643 4.983 4.340 0.000 0.000 0.273 152 L C -0.200 176.714 176.870 0.072 0.000 0.990 152 L CA -0.880 54.000 54.840 0.065 0.000 0.821 152 L CB 2.267 44.411 42.059 0.142 0.000 1.279 152 L HN 0.636 nan 8.230 nan 0.000 0.412 153 E N 1.257 121.511 120.200 0.090 0.000 2.212 153 E HA 0.821 5.171 4.350 0.000 0.000 0.268 153 E C -0.226 176.428 176.600 0.089 0.000 0.902 153 E CA -0.618 55.835 56.400 0.089 0.000 0.779 153 E CB 2.815 32.587 29.700 0.120 0.000 1.172 153 E HN 0.785 nan 8.360 nan 0.000 0.409 154 G N 1.790 110.640 108.800 0.083 0.000 2.350 154 G HA2 -0.081 3.879 3.960 0.000 0.000 0.276 154 G HA3 -0.081 3.879 3.960 0.000 0.000 0.276 154 G C -1.451 173.520 174.900 0.118 0.000 1.313 154 G CA -0.930 44.224 45.100 0.091 0.000 0.903 154 G HN 0.582 nan 8.290 nan 0.000 0.490 155 D N -0.112 120.354 120.400 0.110 0.000 2.423 155 D HA 0.067 4.707 4.640 0.000 0.000 0.238 155 D C 1.527 177.896 176.300 0.114 0.000 1.142 155 D CA -0.107 53.965 54.000 0.120 0.000 0.884 155 D CB 1.094 41.944 40.800 0.083 0.000 1.199 155 D HN 0.557 nan 8.370 nan 0.000 0.438 156 R N 2.288 122.825 120.500 0.062 0.000 2.083 156 R HA -0.220 4.120 4.340 0.000 0.000 0.237 156 R C 2.276 178.597 176.300 0.036 0.000 1.137 156 R CA 1.894 57.954 56.100 -0.067 0.000 0.951 156 R CB -0.116 29.995 30.300 -0.314 0.000 0.851 156 R HN 0.633 nan 8.270 nan 0.000 0.434 157 Q N -0.007 119.806 119.800 0.022 0.000 2.020 157 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 157 Q C 1.745 177.769 176.000 0.040 0.000 0.982 157 Q CA 1.504 57.319 55.803 0.019 0.000 0.838 157 Q CB 0.128 28.876 28.738 0.016 0.000 0.899 157 Q HN 0.151 nan 8.270 nan 0.000 0.423 158 K N -0.086 120.347 120.400 0.056 0.000 2.032 158 K HA -0.118 4.202 4.320 0.000 0.000 0.209 158 K C 2.138 178.791 176.600 0.088 0.000 1.048 158 K CA 1.194 57.519 56.287 0.063 0.000 0.927 158 K CB -0.689 31.849 32.500 0.064 0.000 0.712 158 K HN 0.166 nan 8.250 nan 0.000 0.441 159 V N 1.530 121.518 119.914 0.123 0.000 2.343 159 V HA -0.209 3.911 4.120 0.000 0.000 0.247 159 V C 2.364 178.563 176.094 0.175 0.000 1.051 159 V CA 1.799 64.203 62.300 0.174 0.000 1.036 159 V CB -0.493 31.476 31.823 0.244 0.000 0.654 159 V HN 0.248 nan 8.190 nan 0.000 0.451 160 S N -0.251 115.522 115.700 0.121 0.000 2.356 160 S HA -0.232 4.238 4.470 0.000 0.000 0.223 160 S C 1.915 176.555 174.600 0.067 0.000 1.032 160 S CA 1.768 59.993 58.200 0.041 0.000 1.005 160 S CB -0.297 62.863 63.200 -0.067 0.000 0.867 160 S HN 0.727 nan 8.310 nan 0.000 0.449 161 E N 0.541 120.768 120.200 0.045 0.000 2.110 161 E HA -0.103 4.248 4.350 0.000 0.000 0.193 161 E C 2.128 178.749 176.600 0.035 0.000 0.988 161 E CA 1.427 57.842 56.400 0.026 0.000 0.804 161 E CB -0.366 29.345 29.700 0.018 0.000 0.745 161 E HN 0.379 nan 8.360 nan 0.000 0.458 162 T N 0.529 115.124 114.554 0.068 0.000 2.746 162 T HA -0.196 4.154 4.350 0.000 0.000 0.267 162 T C 1.550 176.294 174.700 0.073 0.000 1.039 162 T CA 1.205 63.346 62.100 0.069 0.000 1.142 162 T CB -0.374 68.553 68.868 0.099 0.000 0.866 162 T HN 0.249 nan 8.240 nan 0.000 0.444 163 Y N 2.094 122.373 120.300 -0.035 0.000 2.181 163 Y HA 0.019 4.569 4.550 0.000 0.000 0.288 163 Y C 2.499 178.325 175.900 -0.123 0.000 1.146 163 Y CA 0.682 58.714 58.100 -0.114 0.000 1.164 163 Y CB -0.873 37.519 38.460 -0.114 0.000 0.982 163 Y HN 0.176 nan 8.280 nan 0.000 0.515 164 A N 0.273 123.011 122.820 -0.137 0.000 1.940 164 A HA -0.220 4.100 4.320 0.000 0.000 0.219 164 A C 2.381 179.850 177.584 -0.193 0.000 1.176 164 A CA 1.897 53.811 52.037 -0.205 0.000 0.631 164 A CB -0.724 18.223 19.000 -0.087 0.000 0.814 164 A HN 0.516 nan 8.150 nan 0.000 0.446 165 R N -0.602 119.826 120.500 -0.120 0.000 2.075 165 R HA 0.009 4.349 4.340 0.000 0.000 0.232 165 R C 1.962 178.198 176.300 -0.106 0.000 1.126 165 R CA 1.453 57.500 56.100 -0.087 0.000 0.963 165 R CB -0.351 29.922 30.300 -0.045 0.000 0.858 165 R HN 0.589 nan 8.270 nan 0.000 0.435 166 I N 0.741 121.228 120.570 -0.138 0.000 2.286 166 I HA -0.303 3.867 4.170 0.000 0.000 0.248 166 I C 1.936 178.010 176.117 -0.072 0.000 1.115 166 I CA 1.167 62.401 61.300 -0.110 0.000 1.392 166 I CB -0.177 37.741 38.000 -0.137 0.000 1.065 166 I HN 0.232 nan 8.210 nan 0.000 0.418 167 L N 0.427 121.459 121.223 -0.317 0.000 2.265 167 L HA -0.194 4.146 4.340 0.000 0.000 0.215 167 L C 2.072 178.859 176.870 -0.138 0.000 1.117 167 L CA 1.324 55.972 54.840 -0.318 0.000 0.782 167 L CB -0.437 41.344 42.059 -0.463 0.000 0.914 167 L HN 0.225 nan 8.230 nan 0.000 0.441 168 K N -0.938 119.406 120.400 -0.093 0.000 2.444 168 K HA -0.002 4.318 4.320 0.000 0.000 0.193 168 K C 0.341 176.943 176.600 0.003 0.000 1.024 168 K CA -0.119 56.140 56.287 -0.047 0.000 1.077 168 K CB 0.061 32.529 32.500 -0.053 0.000 0.833 168 K HN 0.098 nan 8.250 nan 0.000 0.517 169 D N 2.079 122.510 120.400 0.052 0.000 2.343 169 D HA 0.012 4.652 4.640 0.000 0.000 0.255 169 D C -1.500 174.895 176.300 0.159 0.000 1.187 169 D CA -1.836 52.206 54.000 0.070 0.000 0.875 169 D CB 1.393 42.188 40.800 -0.009 0.000 1.136 169 D HN -0.004 nan 8.370 nan 0.000 0.469 170 P HA -0.039 nan 4.420 nan 0.000 0.233 170 P C 0.813 178.206 177.300 0.155 0.000 1.167 170 P CA 0.360 63.525 63.100 0.107 0.000 0.770 170 P CB 0.358 32.090 31.700 0.053 0.000 0.837 171 R N -0.340 120.243 120.500 0.138 0.000 2.339 171 R HA 0.013 4.353 4.340 0.000 0.000 0.199 171 R C 0.886 177.363 176.300 0.294 0.000 1.018 171 R CA 0.384 56.568 56.100 0.139 0.000 1.036 171 R CB -0.553 29.763 30.300 0.026 0.000 0.899 171 R HN 0.605 nan 8.270 nan 0.000 0.473 172 H N -2.754 116.416 119.070 0.166 0.000 2.981 172 H HA 0.434 4.990 4.556 0.000 0.000 0.327 172 H C -1.024 174.432 175.328 0.214 0.000 1.342 172 H CA -1.376 54.802 56.048 0.217 0.000 1.123 172 H CB 1.230 31.143 29.762 0.252 0.000 1.851 172 H HN 0.124 nan 8.280 nan 0.000 0.531 173 H N -2.120 116.964 119.070 0.024 0.000 2.918 173 H HA 0.521 5.077 4.556 0.000 0.000 0.303 173 H C -0.711 174.578 175.328 -0.066 0.000 1.380 173 H CA -0.709 55.284 56.048 -0.091 0.000 1.134 173 H CB 1.084 30.842 29.762 -0.006 0.000 1.842 173 H HN 0.745 nan 8.280 nan 0.000 0.533 174 S N -1.382 114.349 115.700 0.051 0.000 3.706 174 S HA -0.094 4.376 4.470 0.000 0.000 0.363 174 S C 0.407 174.997 174.600 -0.016 0.000 0.999 174 S CA 0.361 58.578 58.200 0.028 0.000 1.143 174 S CB -2.031 61.204 63.200 0.059 0.000 0.902 174 S HN 1.057 nan 8.310 nan 0.000 0.476 175 A N 0.985 123.780 122.820 -0.042 0.000 2.445 175 A HA 0.540 4.860 4.320 0.000 0.000 0.242 175 A C 0.488 178.144 177.584 0.119 0.000 1.075 175 A CA 0.045 52.113 52.037 0.051 0.000 0.777 175 A CB 0.411 19.391 19.000 -0.034 0.000 1.013 175 A HN 0.562 nan 8.150 nan 0.000 0.493 176 E N 1.264 121.584 120.200 0.201 0.000 2.278 176 E HA 0.361 4.711 4.350 0.000 0.000 0.272 176 E C -1.234 175.484 176.600 0.197 0.000 0.890 176 E CA -0.425 56.067 56.400 0.154 0.000 0.770 176 E CB 1.827 31.583 29.700 0.094 0.000 1.212 176 E HN 0.617 nan 8.360 nan 0.000 0.415 177 I N 2.591 123.242 120.570 0.136 0.000 2.529 177 I HA 0.010 4.180 4.170 0.000 0.000 0.284 177 I C 1.024 177.189 176.117 0.079 0.000 1.082 177 I CA -0.054 61.292 61.300 0.077 0.000 1.406 177 I CB 0.910 38.900 38.000 -0.016 0.000 1.405 177 I HN 0.436 nan 8.210 nan 0.000 0.548 178 V N 4.442 124.407 119.914 0.086 0.000 2.788 178 V HA 0.060 4.180 4.120 0.000 0.000 0.241 178 V C 0.327 176.460 176.094 0.065 0.000 1.083 178 V CA 0.958 63.298 62.300 0.066 0.000 1.103 178 V CB -0.130 31.730 31.823 0.062 0.000 0.800 178 V HN 0.985 nan 8.190 nan 0.000 0.476 179 E N -1.086 119.163 120.200 0.081 0.000 2.401 179 E HA 0.475 4.825 4.350 0.000 0.000 0.280 179 E C -1.611 175.082 176.600 0.156 0.000 1.039 179 E CA -0.723 55.732 56.400 0.091 0.000 0.814 179 E CB 1.847 31.578 29.700 0.052 0.000 1.275 179 E HN -0.023 nan 8.360 nan 0.000 0.448 180 F N 1.810 121.758 119.950 -0.002 0.000 2.787 180 F HA 0.493 5.020 4.527 0.000 0.000 0.340 180 F C -1.648 174.182 175.800 0.050 0.000 1.232 180 F CA -0.095 57.913 58.000 0.014 0.000 1.051 180 F CB 1.280 40.267 39.000 -0.021 0.000 1.330 180 F HN 0.721 nan 8.300 nan 0.000 0.522 181 K N 4.288 124.512 120.400 -0.293 0.000 2.555 181 K HA 0.909 5.229 4.320 0.000 0.000 0.279 181 K C -1.689 174.753 176.600 -0.263 0.000 0.986 181 K CA -1.225 54.980 56.287 -0.137 0.000 0.880 181 K CB 1.692 34.137 32.500 -0.091 0.000 1.474 181 K HN 0.553 nan 8.250 nan 0.000 0.433 182 A N 1.683 124.339 122.820 -0.274 0.000 2.371 182 A HA 0.614 4.934 4.320 0.000 0.000 0.257 182 A C 0.110 177.491 177.584 -0.338 0.000 1.089 182 A CA -0.726 50.964 52.037 -0.578 0.000 0.794 182 A CB -0.292 18.419 19.000 -0.483 0.000 1.029 182 A HN 0.734 nan 8.150 nan 0.000 0.488 183 I N -3.187 117.193 120.570 -0.317 0.000 2.769 183 I HA 0.816 4.986 4.170 0.000 0.000 0.298 183 I C 0.543 176.565 176.117 -0.158 0.000 1.128 183 I CA -0.463 60.717 61.300 -0.200 0.000 1.031 183 I CB 1.786 39.692 38.000 -0.157 0.000 1.235 183 I HN 0.609 nan 8.210 nan 0.000 0.423 184 E N 3.818 123.946 120.200 -0.120 0.000 2.158 184 E HA 0.026 4.376 4.350 0.000 0.000 0.191 184 E C 0.458 177.016 176.600 -0.070 0.000 0.982 184 E CA 1.363 57.709 56.400 -0.089 0.000 0.823 184 E CB -0.126 29.530 29.700 -0.074 0.000 0.766 184 E HN 0.861 nan 8.360 nan 0.000 0.468 185 E N -1.814 118.344 120.200 -0.070 0.000 2.390 185 E HA 0.512 4.862 4.350 0.000 0.000 0.280 185 E C -1.011 175.561 176.600 -0.048 0.000 0.992 185 E CA -1.037 55.332 56.400 -0.052 0.000 0.790 185 E CB 1.247 30.920 29.700 -0.045 0.000 1.248 185 E HN 0.117 nan 8.360 nan 0.000 0.447 186 R N 0.578 121.057 120.500 -0.035 0.000 2.539 186 R HA 0.276 4.616 4.340 0.000 0.000 0.275 186 R C 0.131 176.377 176.300 -0.089 0.000 1.077 186 R CA -0.015 56.070 56.100 -0.025 0.000 1.097 186 R CB 0.925 31.224 30.300 -0.001 0.000 1.018 186 R HN 0.626 nan 8.270 nan 0.000 0.483 187 T N 1.153 115.609 114.554 -0.164 0.000 3.046 187 T HA 0.118 4.468 4.350 0.000 0.000 0.242 187 T C 0.166 174.319 174.700 -0.911 0.000 1.018 187 T CA 0.596 62.410 62.100 -0.476 0.000 1.131 187 T CB 0.205 68.730 68.868 -0.572 0.000 0.904 187 T HN 0.353 nan 8.240 nan 0.000 0.459 188 F N 1.831 121.536 119.950 -0.409 0.000 2.560 188 F HA 0.456 4.983 4.527 0.000 0.000 0.338 188 F C 0.937 176.643 175.800 -0.157 0.000 1.201 188 F CA -0.641 56.991 58.000 -0.614 0.000 1.291 188 F CB -0.641 38.173 39.000 -0.310 0.000 1.627 188 F HN 0.073 nan 8.300 nan 0.000 0.588 189 I N -0.311 120.251 120.570 -0.014 0.000 2.480 189 I HA -0.148 4.022 4.170 0.000 0.000 0.251 189 I C 1.892 178.027 176.117 0.029 0.000 1.124 189 I CA 0.473 61.803 61.300 0.050 0.000 1.444 189 I CB -0.288 37.711 38.000 -0.002 0.000 1.098 189 I HN 0.276 nan 8.210 nan 0.000 0.428 190 N N 0.221 118.911 118.700 -0.016 0.000 2.205 190 N HA -0.139 4.601 4.740 0.000 0.000 0.186 190 N C -0.075 175.002 175.510 -0.721 0.000 1.015 190 N CA 1.103 53.785 53.050 -0.614 0.000 0.862 190 N CB -0.015 37.549 38.487 -1.538 0.000 0.986 190 N HN 0.341 nan 8.380 nan 0.000 0.429 191 W N -0.146 121.272 121.300 0.197 0.000 2.915 191 W HA 0.211 4.871 4.660 0.000 0.000 0.337 191 W C 1.338 177.925 176.519 0.114 0.000 1.102 191 W CA -0.823 56.599 57.345 0.129 0.000 1.224 191 W CB 0.792 30.323 29.460 0.120 0.000 1.416 191 W HN -0.086 nan 8.180 nan 0.000 0.503 192 S N 1.349 117.219 115.700 0.283 0.000 2.400 192 S HA -0.100 4.370 4.470 0.000 0.000 0.232 192 S C 0.554 175.272 174.600 0.197 0.000 1.025 192 S CA 1.274 59.586 58.200 0.186 0.000 0.993 192 S CB 0.101 63.383 63.200 0.137 0.000 0.808 192 S HN 0.459 nan 8.310 nan 0.000 0.478 193 M N -0.172 119.572 119.600 0.240 0.000 2.484 193 M HA 0.466 4.947 4.480 0.000 0.000 0.292 193 M C -1.685 174.693 176.300 0.130 0.000 1.123 193 M CA -0.656 54.748 55.300 0.172 0.000 0.910 193 M CB 2.053 34.706 32.600 0.088 0.000 1.782 193 M HN 0.311 nan 8.290 nan 0.000 0.512 194 R N 3.125 123.648 120.500 0.039 0.000 2.673 194 R HA 0.832 5.172 4.340 0.000 0.000 0.281 194 R C -2.177 174.049 176.300 -0.123 0.000 0.991 194 R CA -0.803 55.184 56.100 -0.189 0.000 0.896 194 R CB 1.806 31.783 30.300 -0.537 0.000 1.201 194 R HN 0.788 nan 8.270 nan 0.000 0.457 195 L N 4.439 125.580 121.223 -0.138 0.000 2.307 195 L HA 0.545 4.885 4.340 0.000 0.000 0.284 195 L C -1.567 175.258 176.870 -0.075 0.000 1.023 195 L CA -0.447 54.361 54.840 -0.055 0.000 0.810 195 L CB 1.992 44.047 42.059 -0.007 0.000 1.231 195 L HN 0.413 nan 8.230 nan 0.000 0.423 196 V N 5.132 125.027 119.914 -0.032 0.000 2.444 196 V HA 0.443 4.563 4.120 0.000 0.000 0.294 196 V C -0.470 175.626 176.094 0.004 0.000 1.022 196 V CA -0.555 61.713 62.300 -0.053 0.000 0.850 196 V CB 1.620 33.385 31.823 -0.098 0.000 0.992 196 V HN 0.754 nan 8.190 nan 0.000 0.426 197 Q N 4.232 124.039 119.800 0.012 0.000 2.368 197 Q HA 0.431 4.771 4.340 0.000 0.000 0.256 197 Q C 0.778 176.754 176.000 -0.039 0.000 0.980 197 Q CA -0.435 55.395 55.803 0.046 0.000 0.887 197 Q CB 1.834 30.645 28.738 0.123 0.000 1.221 197 Q HN 0.685 nan 8.270 nan 0.000 0.458 198 L N 1.322 122.476 121.223 -0.115 0.000 2.079 198 L HA -0.155 4.185 4.340 0.000 0.000 0.210 198 L C 2.026 178.841 176.870 -0.091 0.000 1.081 198 L CA 1.405 56.161 54.840 -0.140 0.000 0.752 198 L CB -0.500 41.411 42.059 -0.246 0.000 0.896 198 L HN 0.808 nan 8.230 nan 0.000 0.433 199 G N -0.328 108.420 108.800 -0.087 0.000 2.535 199 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 199 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 199 G C 1.275 176.169 174.900 -0.009 0.000 1.122 199 G CA 0.356 45.429 45.100 -0.044 0.000 0.769 199 G HN 0.509 nan 8.290 nan 0.000 0.549 200 E N -0.622 119.574 120.200 -0.007 0.000 2.498 200 E HA 0.231 4.581 4.350 0.000 0.000 0.203 200 E C 0.744 177.330 176.600 -0.023 0.000 1.013 200 E CA -0.350 56.047 56.400 -0.004 0.000 0.927 200 E CB 0.414 30.118 29.700 0.006 0.000 1.012 200 E HN 0.398 nan 8.360 nan 0.000 0.482 201 M N 1.340 120.919 119.600 -0.034 0.000 2.227 201 M HA 0.080 4.560 4.480 0.000 0.000 0.316 201 M C 0.217 176.500 176.300 -0.029 0.000 1.144 201 M CA -0.476 54.800 55.300 -0.040 0.000 1.121 201 M CB 0.459 33.026 32.600 -0.055 0.000 1.440 201 M HN -0.160 nan 8.290 nan 0.000 0.473 202 D N 0.312 120.695 120.400 -0.028 0.000 2.493 202 D HA 0.004 4.644 4.640 0.000 0.000 0.240 202 D C 0.512 176.803 176.300 -0.014 0.000 1.142 202 D CA 0.439 54.427 54.000 -0.019 0.000 0.872 202 D CB 0.922 41.710 40.800 -0.019 0.000 1.173 202 D HN 0.505 nan 8.370 nan 0.000 0.467 203 S N 2.789 118.483 115.700 -0.009 0.000 2.359 203 S HA -0.208 4.262 4.470 0.000 0.000 0.222 203 S C 1.230 175.831 174.600 0.001 0.000 1.038 203 S CA 1.431 59.629 58.200 -0.003 0.000 1.051 203 S CB -0.278 62.920 63.200 -0.002 0.000 0.944 203 S HN 0.658 nan 8.310 nan 0.000 0.433 204 D N 0.852 121.251 120.400 -0.001 0.000 2.144 204 D HA -0.062 4.578 4.640 0.000 0.000 0.199 204 D C 2.106 178.408 176.300 0.003 0.000 0.984 204 D CA 1.303 55.304 54.000 0.001 0.000 0.834 204 D CB -0.858 39.941 40.800 -0.002 0.000 0.955 204 D HN 0.358 nan 8.370 nan 0.000 0.465 205 T N 1.098 115.650 114.554 -0.003 0.000 2.674 205 T HA -0.143 4.207 4.350 0.000 0.000 0.265 205 T C 2.015 176.719 174.700 0.005 0.000 1.039 205 T CA 0.664 62.761 62.100 -0.005 0.000 1.150 205 T CB -0.250 68.607 68.868 -0.018 0.000 0.864 205 T HN 0.074 nan 8.240 nan 0.000 0.427 206 I N 1.158 121.732 120.570 0.006 0.000 2.353 206 I HA 0.004 4.174 4.170 0.000 0.000 0.248 206 I C 2.479 178.641 176.117 0.074 0.000 1.119 206 I CA 1.206 62.525 61.300 0.032 0.000 1.417 206 I CB -0.402 37.604 38.000 0.010 0.000 1.078 206 I HN 0.035 nan 8.210 nan 0.000 0.421 207 R N 0.238 120.767 120.500 0.047 0.000 2.096 207 R HA -0.228 4.112 4.340 0.000 0.000 0.240 207 R C 2.538 178.872 176.300 0.056 0.000 1.139 207 R CA 1.879 58.010 56.100 0.051 0.000 0.952 207 R CB -0.313 30.004 30.300 0.028 0.000 0.854 207 R HN 0.270 nan 8.270 nan 0.000 0.436 208 R N -0.108 120.415 120.500 0.039 0.000 2.075 208 R HA -0.121 4.220 4.340 0.000 0.000 0.232 208 R C 2.288 178.611 176.300 0.039 0.000 1.126 208 R CA 1.373 57.487 56.100 0.023 0.000 0.963 208 R CB -0.312 29.991 30.300 0.006 0.000 0.858 208 R HN 0.210 nan 8.270 nan 0.000 0.435 209 L N 0.903 122.179 121.223 0.088 0.000 2.056 209 L HA -0.117 4.223 4.340 0.000 0.000 0.207 209 L C 2.287 179.367 176.870 0.349 0.000 1.078 209 L CA 1.730 56.675 54.840 0.175 0.000 0.749 209 L CB -0.476 41.674 42.059 0.152 0.000 0.901 209 L HN 0.040 nan 8.230 nan 0.000 0.433 210 R N -0.283 120.427 120.500 0.350 0.000 2.096 210 R HA -0.126 4.214 4.340 0.000 0.000 0.235 210 R C 2.181 178.570 176.300 0.148 0.000 1.127 210 R CA 1.739 58.020 56.100 0.303 0.000 0.968 210 R CB -0.481 29.963 30.300 0.240 0.000 0.861 210 R HN 0.467 nan 8.270 nan 0.000 0.440 211 L N 0.663 121.940 121.223 0.090 0.000 2.072 211 L HA -0.103 4.237 4.340 0.000 0.000 0.205 211 L C 2.770 179.637 176.870 -0.005 0.000 1.079 211 L CA 1.381 56.241 54.840 0.033 0.000 0.752 211 L CB -0.467 41.601 42.059 0.014 0.000 0.906 211 L HN 0.159 nan 8.230 nan 0.000 0.436 212 K N 0.115 120.477 120.400 -0.063 0.000 2.113 212 K HA -0.219 4.101 4.320 0.000 0.000 0.208 212 K C 1.020 177.432 176.600 -0.312 0.000 1.047 212 K CA 1.810 57.940 56.287 -0.262 0.000 0.928 212 K CB -0.073 32.144 32.500 -0.471 0.000 0.716 212 K HN 0.327 nan 8.250 nan 0.000 0.446 213 Y N 0.009 120.381 120.300 0.120 0.000 2.681 213 Y HA 0.189 4.739 4.550 0.000 0.000 0.267 213 Y C -0.190 175.725 175.900 0.025 0.000 1.166 213 Y CA -0.643 57.516 58.100 0.099 0.000 1.209 213 Y CB 1.015 39.583 38.460 0.180 0.000 1.161 213 Y HN 0.034 nan 8.280 nan 0.000 0.534 214 S N -0.995 114.770 115.700 0.109 0.000 2.567 214 S HA 0.330 4.800 4.470 0.000 0.000 0.270 214 S C -2.864 171.744 174.600 0.013 0.000 1.152 214 S CA -1.085 57.136 58.200 0.035 0.000 0.835 214 S CB 1.913 65.095 63.200 -0.030 0.000 1.115 214 S HN -0.099 nan 8.310 nan 0.000 0.459 215 P HA 0.325 nan 4.420 nan 0.000 0.255 215 P C 0.410 177.701 177.300 -0.014 0.000 1.248 215 P CA 0.182 63.279 63.100 -0.006 0.000 0.807 215 P CB -0.016 31.680 31.700 -0.007 0.000 1.150 216 A N 0.476 123.281 122.820 -0.025 0.000 2.322 216 A HA 0.557 4.877 4.320 0.000 0.000 0.269 216 A C 1.451 179.030 177.584 -0.009 0.000 1.094 216 A CA 0.053 52.072 52.037 -0.030 0.000 0.807 216 A CB 0.545 19.507 19.000 -0.063 0.000 1.047 216 A HN 0.092 nan 8.150 nan 0.000 0.487 217 A N 1.004 123.819 122.820 -0.008 0.000 2.208 217 A HA 0.408 4.728 4.320 0.000 0.000 0.209 217 A C 1.090 178.682 177.584 0.014 0.000 1.161 217 A CA 1.453 53.492 52.037 0.004 0.000 0.782 217 A CB -0.543 18.457 19.000 -0.000 0.000 0.816 217 A HN 1.473 nan 8.150 nan 0.000 0.477 218 T N -5.384 109.177 114.554 0.011 0.000 2.841 218 T HA 0.517 4.868 4.350 0.000 0.000 0.296 218 T C -0.608 174.124 174.700 0.053 0.000 1.166 218 T CA -0.767 61.355 62.100 0.036 0.000 1.007 218 T CB 0.716 69.594 68.868 0.015 0.000 1.253 218 T HN 0.266 nan 8.240 nan 0.000 0.511 219 F N 2.070 121.976 119.950 -0.073 0.000 2.557 219 F HA 0.373 4.900 4.527 0.000 0.000 0.384 219 F C 0.313 176.042 175.800 -0.118 0.000 1.057 219 F CA -0.060 57.873 58.000 -0.113 0.000 1.169 219 F CB -0.081 38.858 39.000 -0.102 0.000 1.070 219 F HN 0.565 nan 8.300 nan 0.000 0.554 220 Q N 8.689 128.076 119.800 -0.688 0.000 3.147 220 Q HA 0.158 4.498 4.340 0.000 0.000 0.224 220 Q C -1.962 173.664 176.000 -0.624 0.000 0.901 220 Q CA -1.557 53.891 55.803 -0.592 0.000 0.729 220 Q CB 1.627 30.198 28.738 -0.278 0.000 1.363 220 Q HN 0.432 nan 8.270 nan 0.000 0.467 221 P HA -0.198 nan 4.420 nan 0.000 0.221 221 P C 0.617 177.769 177.300 -0.247 0.000 1.145 221 P CA 1.016 63.816 63.100 -0.499 0.000 0.795 221 P CB 0.343 31.794 31.700 -0.414 0.000 0.775 222 R N 0.333 120.706 120.500 -0.213 0.000 2.235 222 R HA 0.014 4.354 4.340 0.000 0.000 0.213 222 R C 2.166 178.408 176.300 -0.097 0.000 1.059 222 R CA 1.350 57.381 56.100 -0.115 0.000 0.997 222 R CB -0.401 29.845 30.300 -0.090 0.000 0.884 222 R HN 0.304 nan 8.270 nan 0.000 0.462 223 S N -0.649 114.975 115.700 -0.127 0.000 2.577 223 S HA 0.202 4.672 4.470 0.000 0.000 0.219 223 S C 0.559 175.116 174.600 -0.072 0.000 0.962 223 S CA -0.402 57.746 58.200 -0.087 0.000 0.921 223 S CB 0.217 63.363 63.200 -0.090 0.000 0.789 223 S HN 0.013 nan 8.310 nan 0.000 0.497 224 M N 2.481 122.030 119.600 -0.086 0.000 2.508 224 M HA 0.392 4.872 4.480 0.000 0.000 0.327 224 M C 0.300 176.591 176.300 -0.015 0.000 1.160 224 M CA -0.633 54.636 55.300 -0.051 0.000 0.980 224 M CB 2.150 34.697 32.600 -0.090 0.000 1.693 224 M HN 0.267 nan 8.290 nan 0.000 0.452 225 T N -0.774 113.791 114.554 0.017 0.000 2.788 225 T HA 0.503 4.853 4.350 0.000 0.000 0.280 225 T C 1.148 175.873 174.700 0.043 0.000 0.984 225 T CA -0.291 61.827 62.100 0.030 0.000 0.972 225 T CB 1.067 69.960 68.868 0.042 0.000 1.039 225 T HN 0.708 nan 8.240 nan 0.000 0.530 226 A N 0.202 123.050 122.820 0.046 0.000 1.877 226 A HA -0.069 4.251 4.320 0.000 0.000 0.216 226 A C 2.282 179.923 177.584 0.095 0.000 1.186 226 A CA 2.013 54.087 52.037 0.061 0.000 0.620 226 A CB -1.271 17.753 19.000 0.041 0.000 0.822 226 A HN 0.977 nan 8.150 nan 0.000 0.443 227 E N 0.050 120.298 120.200 0.080 0.000 2.077 227 E HA -0.213 4.137 4.350 0.000 0.000 0.193 227 E C 2.139 178.812 176.600 0.121 0.000 0.989 227 E CA 1.896 58.362 56.400 0.111 0.000 0.800 227 E CB -0.344 29.406 29.700 0.082 0.000 0.746 227 E HN 0.723 nan 8.360 nan 0.000 0.452 228 Q N -0.878 118.973 119.800 0.085 0.000 2.084 228 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 228 Q C 2.448 178.452 176.000 0.006 0.000 0.978 228 Q CA 1.597 57.427 55.803 0.044 0.000 0.844 228 Q CB -0.232 28.573 28.738 0.112 0.000 0.898 228 Q HN 0.390 nan 8.270 nan 0.000 0.426 229 C N -0.067 119.276 119.300 0.072 0.000 2.429 229 C HA -0.151 4.309 4.460 0.000 0.000 0.277 229 C C 2.393 177.482 174.990 0.164 0.000 1.262 229 C CA 0.473 59.559 59.018 0.115 0.000 1.733 229 C CB -1.020 26.775 27.740 0.092 0.000 2.010 229 C HN 0.549 nan 8.230 nan 0.000 0.483 230 F N 1.982 121.956 119.950 0.041 0.000 2.069 230 F HA -0.168 4.359 4.527 0.000 0.000 0.298 230 F C 2.595 178.428 175.800 0.056 0.000 1.113 230 F CA 1.754 59.809 58.000 0.092 0.000 1.214 230 F CB -0.504 38.534 39.000 0.062 0.000 0.978 230 F HN 0.091 nan 8.300 nan 0.000 0.474 231 R N -0.987 119.381 120.500 -0.220 0.000 2.096 231 R HA -0.172 4.168 4.340 0.000 0.000 0.235 231 R C 2.258 178.241 176.300 -0.528 0.000 1.127 231 R CA 1.672 57.470 56.100 -0.503 0.000 0.968 231 R CB -0.890 29.013 30.300 -0.662 0.000 0.861 231 R HN 0.413 nan 8.270 nan 0.000 0.440 232 F N 1.522 121.115 119.950 -0.595 0.000 2.075 232 F HA -0.155 4.372 4.527 0.000 0.000 0.297 232 F C 1.926 177.692 175.800 -0.057 0.000 1.113 232 F CA 1.449 59.331 58.000 -0.197 0.000 1.218 232 F CB -0.294 38.703 39.000 -0.005 0.000 0.984 232 F HN -0.127 nan 8.300 nan 0.000 0.472 233 L N 0.225 121.483 121.223 0.058 0.000 2.079 233 L HA -0.242 4.098 4.340 0.000 0.000 0.210 233 L C 2.469 179.409 176.870 0.117 0.000 1.081 233 L CA 1.768 56.627 54.840 0.031 0.000 0.752 233 L CB -0.737 41.334 42.059 0.020 0.000 0.896 233 L HN 0.144 nan 8.230 nan 0.000 0.433 234 K N 0.647 121.021 120.400 -0.044 0.000 2.032 234 K HA -0.218 4.102 4.320 0.000 0.000 0.209 234 K C 1.916 178.497 176.600 -0.031 0.000 1.048 234 K CA 1.639 57.814 56.287 -0.187 0.000 0.927 234 K CB -0.087 32.071 32.500 -0.571 0.000 0.712 234 K HN 0.288 nan 8.250 nan 0.000 0.441 235 E N 0.163 120.316 120.200 -0.078 0.000 2.106 235 E HA -0.154 4.196 4.350 0.000 0.000 0.192 235 E C 2.084 178.644 176.600 -0.065 0.000 0.984 235 E CA 1.257 57.633 56.400 -0.039 0.000 0.806 235 E CB -0.113 29.587 29.700 -0.001 0.000 0.750 235 E HN 0.331 nan 8.360 nan 0.000 0.458 236 L N 0.094 121.230 121.223 -0.145 0.000 2.046 236 L HA -0.199 4.141 4.340 0.000 0.000 0.208 236 L C 2.587 179.464 176.870 0.010 0.000 1.077 236 L CA 1.204 55.958 54.840 -0.143 0.000 0.747 236 L CB -0.533 41.381 42.059 -0.242 0.000 0.896 236 L HN 0.187 nan 8.230 nan 0.000 0.432 237 Y N 1.175 121.487 120.300 0.019 0.000 2.145 237 Y HA -0.277 4.274 4.550 0.000 0.000 0.286 237 Y C 2.217 178.203 175.900 0.142 0.000 1.145 237 Y CA 1.766 59.961 58.100 0.159 0.000 1.148 237 Y CB -0.176 38.454 38.460 0.283 0.000 0.981 237 Y HN 0.186 nan 8.280 nan 0.000 0.507 238 D N 0.432 120.899 120.400 0.113 0.000 2.312 238 D HA -0.108 4.532 4.640 0.000 0.000 0.211 238 D C 0.719 176.994 176.300 -0.041 0.000 0.964 238 D CA 0.761 54.760 54.000 -0.002 0.000 0.877 238 D CB -0.356 40.476 40.800 0.052 0.000 0.924 238 D HN 0.369 nan 8.370 nan 0.000 0.515 239 M N 1.049 120.624 119.600 -0.042 0.000 2.217 239 M HA 0.019 4.499 4.480 0.000 0.000 0.352 239 M C -0.109 176.156 176.300 -0.059 0.000 1.376 239 M CA 0.063 55.331 55.300 -0.053 0.000 1.107 239 M CB 0.570 33.127 32.600 -0.072 0.000 1.723 239 M HN -0.284 nan 8.290 nan 0.000 0.461 240 S N 4.305 119.982 115.700 -0.040 0.000 2.560 240 S HA 0.049 4.519 4.470 0.000 0.000 0.284 240 S C -0.260 174.311 174.600 -0.047 0.000 1.327 240 S CA -0.340 57.846 58.200 -0.024 0.000 1.055 240 S CB 0.505 63.697 63.200 -0.014 0.000 0.868 240 S HN 0.688 nan 8.310 nan 0.000 0.506 241 Q N 0.684 120.457 119.800 -0.045 0.000 2.364 241 Q HA 0.374 4.714 4.340 0.000 0.000 0.267 241 Q C 1.182 177.152 176.000 -0.051 0.000 0.999 241 Q CA 0.692 56.445 55.803 -0.083 0.000 0.886 241 Q CB 0.503 29.187 28.738 -0.091 0.000 1.243 241 Q HN 1.056 nan 8.270 nan 0.000 0.415 242 G N 1.528 110.292 108.800 -0.059 0.000 2.131 242 G HA2 -0.225 3.735 3.960 0.000 0.000 0.223 242 G HA3 -0.225 3.735 3.960 0.000 0.000 0.223 242 G C 0.105 174.982 174.900 -0.038 0.000 0.990 242 G CA 0.046 45.120 45.100 -0.043 0.000 0.671 242 G HN 0.514 nan 8.290 nan 0.000 0.521 243 S N 0.000 115.673 115.700 -0.045 0.000 2.498 243 S HA 0.000 4.470 4.470 0.000 0.000 0.327 243 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 243 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517