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 2fy8_1_D DATA FIRST_RESID 115 DATA SEQUENCE SRHVVICGWS ESTLECLREL RGSEVFVLAE DENVRKKVLR SGANFVHGDP DATA SEQUENCE TRVSDLEKAN VRGARAVIVN LESDSETIHC ILGIRKIDES VRIIAEAERY DATA SEQUENCE ENIEQLRMAG ADQVISPFVI SGRLMSRSID DGYEAMFVQD VLAEESTRRM DATA SEQUENCE VEVPIPEGSK LEGVSVLDAD IHDVTGVIII GVGRGDELII DPPRDYSFRA DATA SEQUENCE GDIILGIGKP EEIERLKNYI SA 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 115 S HA 0.000 nan 4.470 nan 0.000 0.327 115 S C 0.000 174.698 174.600 0.163 0.000 1.055 115 S CA 0.000 58.298 58.200 0.164 0.000 1.107 115 S CB 0.000 63.311 63.200 0.185 0.000 0.593 116 R N 0.868 121.474 120.500 0.177 0.000 2.468 116 R HA 0.227 4.567 4.340 0.000 0.000 0.280 116 R C -0.025 176.346 176.300 0.118 0.000 0.963 116 R CA 0.072 56.234 56.100 0.103 0.000 1.083 116 R CB -0.353 29.993 30.300 0.078 0.000 1.200 116 R HN 0.793 nan 8.270 nan 0.000 0.541 117 H N -1.844 117.284 119.070 0.097 0.000 2.679 117 H HA 0.404 4.960 4.556 0.000 0.000 0.369 117 H C -0.378 175.032 175.328 0.136 0.000 1.178 117 H CA -0.744 55.400 56.048 0.160 0.000 1.419 117 H CB 0.909 30.840 29.762 0.281 0.000 1.458 117 H HN -0.295 nan 8.280 nan 0.000 0.605 118 V N 3.165 123.163 119.914 0.141 0.000 2.656 118 V HA 0.274 4.394 4.120 0.000 0.000 0.307 118 V C -0.475 175.734 176.094 0.191 0.000 1.051 118 V CA -0.976 61.360 62.300 0.060 0.000 0.893 118 V CB 1.898 33.757 31.823 0.059 0.000 0.999 118 V HN 0.721 nan 8.190 nan 0.000 0.426 119 V N 5.707 125.694 119.914 0.122 0.000 2.483 119 V HA 0.551 4.671 4.120 0.000 0.000 0.295 119 V C -0.245 175.917 176.094 0.113 0.000 1.035 119 V CA -0.460 61.937 62.300 0.162 0.000 0.896 119 V CB 1.791 33.675 31.823 0.101 0.000 0.986 119 V HN 0.664 nan 8.190 nan 0.000 0.447 120 I N 3.397 124.051 120.570 0.141 0.000 2.406 120 I HA 0.407 4.577 4.170 0.000 0.000 0.290 120 I C -0.600 175.592 176.117 0.125 0.000 0.999 120 I CA -0.223 61.156 61.300 0.131 0.000 1.124 120 I CB 1.688 39.798 38.000 0.183 0.000 1.289 120 I HN 0.533 nan 8.210 nan 0.000 0.441 121 C N 5.406 124.760 119.300 0.090 0.000 2.273 121 C HA 0.840 5.300 4.460 0.000 0.000 0.328 121 C C 0.852 175.907 174.990 0.108 0.000 1.275 121 C CA -0.272 58.792 59.018 0.077 0.000 1.704 121 C CB -0.233 27.528 27.740 0.034 0.000 2.326 121 C HN 1.103 nan 8.230 nan 0.000 0.517 122 G N 2.591 111.482 108.800 0.152 0.000 2.757 122 G HA2 0.018 3.978 3.960 0.000 0.000 0.638 122 G HA3 0.018 3.978 3.960 0.000 0.000 0.638 122 G C -1.110 173.987 174.900 0.329 0.000 1.344 122 G CA -0.138 45.078 45.100 0.194 0.000 0.855 122 G HN 1.194 nan 8.290 nan 0.000 0.537 123 W N 1.074 122.418 121.300 0.074 0.000 3.827 123 W HA 0.558 5.218 4.660 0.000 0.000 0.307 123 W C -0.104 176.455 176.519 0.068 0.000 1.204 123 W CA 0.206 57.599 57.345 0.079 0.000 1.250 123 W CB 1.467 30.992 29.460 0.108 0.000 1.281 123 W HN 1.806 nan 8.180 nan 0.000 0.494 124 S N 2.048 117.375 115.700 -0.622 0.000 2.727 124 S HA 0.238 4.708 4.470 0.000 0.000 0.278 124 S C 0.153 174.404 174.600 -0.583 0.000 1.186 124 S CA -0.388 57.570 58.200 -0.404 0.000 0.836 124 S CB 2.228 65.338 63.200 -0.150 0.000 1.186 124 S HN 0.461 nan 8.310 nan 0.000 0.499 125 E N 1.266 121.293 120.200 -0.288 0.000 2.150 125 E HA -0.063 4.287 4.350 0.000 0.000 0.193 125 E C 1.924 178.384 176.600 -0.234 0.000 0.985 125 E CA 2.066 58.322 56.400 -0.239 0.000 0.814 125 E CB -0.419 29.215 29.700 -0.109 0.000 0.752 125 E HN 0.648 nan 8.360 nan 0.000 0.466 126 S N -1.053 114.536 115.700 -0.184 0.000 2.387 126 S HA -0.170 4.300 4.470 0.000 0.000 0.226 126 S C 2.192 176.669 174.600 -0.204 0.000 1.026 126 S CA 1.415 59.531 58.200 -0.140 0.000 0.972 126 S CB -1.088 62.074 63.200 -0.063 0.000 0.814 126 S HN 0.450 nan 8.310 nan 0.000 0.477 127 T N 0.777 115.136 114.554 -0.324 0.000 2.867 127 T HA 0.062 4.412 4.350 0.000 0.000 0.268 127 T C 1.721 176.140 174.700 -0.467 0.000 1.057 127 T CA 0.951 62.844 62.100 -0.344 0.000 1.136 127 T CB -0.708 67.983 68.868 -0.296 0.000 0.874 127 T HN 0.244 nan 8.240 nan 0.000 0.466 128 L N 1.293 122.074 121.223 -0.738 0.000 2.042 128 L HA -0.016 4.324 4.340 0.000 0.000 0.210 128 L C 2.524 179.305 176.870 -0.148 0.000 1.076 128 L CA 1.835 56.409 54.840 -0.442 0.000 0.749 128 L CB -0.761 41.092 42.059 -0.343 0.000 0.893 128 L HN 0.115 nan 8.230 nan 0.000 0.432 129 E N -0.840 119.272 120.200 -0.146 0.000 2.072 129 E HA -0.247 4.103 4.350 0.000 0.000 0.191 129 E C 2.377 178.948 176.600 -0.048 0.000 0.985 129 E CA 1.377 57.733 56.400 -0.073 0.000 0.801 129 E CB -1.014 28.644 29.700 -0.070 0.000 0.750 129 E HN 0.690 nan 8.360 nan 0.000 0.452 130 C N 0.856 120.119 119.300 -0.061 0.000 2.403 130 C HA -0.123 4.337 4.460 0.000 0.000 0.277 130 C C 2.723 177.715 174.990 0.003 0.000 1.248 130 C CA 0.622 59.623 59.018 -0.028 0.000 1.762 130 C CB -1.206 26.514 27.740 -0.032 0.000 2.014 130 C HN 0.356 nan 8.230 nan 0.000 0.486 131 L N 0.219 121.454 121.223 0.020 0.000 2.201 131 L HA -0.066 4.274 4.340 0.000 0.000 0.212 131 L C 2.966 179.861 176.870 0.041 0.000 1.105 131 L CA 1.137 56.012 54.840 0.058 0.000 0.775 131 L CB -0.574 41.561 42.059 0.127 0.000 0.913 131 L HN 0.380 nan 8.230 nan 0.000 0.440 132 R N -0.025 120.489 120.500 0.024 0.000 2.117 132 R HA -0.163 4.177 4.340 0.000 0.000 0.243 132 R C 1.615 177.924 176.300 0.014 0.000 1.143 132 R CA 1.166 57.277 56.100 0.018 0.000 0.968 132 R CB -0.212 30.091 30.300 0.006 0.000 0.863 132 R HN 0.440 nan 8.270 nan 0.000 0.444 133 E N 0.150 120.357 120.200 0.011 0.000 2.474 133 E HA 0.112 4.462 4.350 0.000 0.000 0.194 133 E C 0.741 177.349 176.600 0.014 0.000 1.041 133 E CA 0.242 56.648 56.400 0.009 0.000 0.874 133 E CB 0.382 30.084 29.700 0.003 0.000 0.914 133 E HN 0.278 nan 8.360 nan 0.000 0.498 134 L N 0.344 121.580 121.223 0.021 0.000 2.331 134 L HA 0.420 4.760 4.340 0.000 0.000 0.268 134 L C 0.576 177.460 176.870 0.024 0.000 1.015 134 L CA -0.896 53.959 54.840 0.025 0.000 0.807 134 L CB 1.418 43.497 42.059 0.034 0.000 1.293 134 L HN -0.250 nan 8.230 nan 0.000 0.451 135 R N -0.205 120.308 120.500 0.022 0.000 2.215 135 R HA 0.211 4.551 4.340 0.000 0.000 0.337 135 R C 0.941 177.245 176.300 0.006 0.000 1.010 135 R CA 0.063 56.172 56.100 0.015 0.000 0.871 135 R CB 1.154 31.465 30.300 0.017 0.000 1.134 135 R HN 0.871 nan 8.270 nan 0.000 0.477 136 G N 1.806 110.605 108.800 -0.002 0.000 2.574 136 G HA2 -0.371 3.590 3.960 0.000 0.000 0.220 136 G HA3 -0.371 3.590 3.960 0.000 0.000 0.220 136 G C 1.224 176.077 174.900 -0.078 0.000 1.173 136 G CA 1.296 46.380 45.100 -0.026 0.000 0.772 136 G HN 0.633 nan 8.290 nan 0.000 0.585 137 S N 0.581 116.241 115.700 -0.066 0.000 2.380 137 S HA -0.235 4.235 4.470 0.000 0.000 0.229 137 S C 1.946 176.473 174.600 -0.121 0.000 1.050 137 S CA 1.602 59.747 58.200 -0.092 0.000 1.100 137 S CB -0.626 62.554 63.200 -0.033 0.000 0.984 137 S HN 0.602 nan 8.310 nan 0.000 0.434 138 E N 0.341 120.527 120.200 -0.023 0.000 2.271 138 E HA -0.190 4.160 4.350 0.000 0.000 0.209 138 E C -0.145 176.481 176.600 0.043 0.000 1.046 138 E CA 0.982 57.414 56.400 0.053 0.000 0.840 138 E CB -0.126 29.607 29.700 0.055 0.000 0.738 138 E HN 0.259 nan 8.360 nan 0.000 0.470 139 V N 0.886 120.730 119.914 -0.116 0.000 2.435 139 V HA 0.246 4.366 4.120 0.000 0.000 0.290 139 V C -0.591 175.330 176.094 -0.289 0.000 1.030 139 V CA -0.383 61.878 62.300 -0.065 0.000 0.881 139 V CB 1.059 32.890 31.823 0.013 0.000 0.983 139 V HN -0.022 nan 8.190 nan 0.000 0.445 140 F N 3.404 123.407 119.950 0.089 0.000 2.427 140 F HA 0.546 5.073 4.527 0.000 0.000 0.348 140 F C 0.062 175.890 175.800 0.046 0.000 1.125 140 F CA -0.787 57.246 58.000 0.055 0.000 0.989 140 F CB 1.868 40.896 39.000 0.046 0.000 1.165 140 F HN 0.170 nan 8.300 nan 0.000 0.442 141 V N 5.289 125.297 119.914 0.157 0.000 2.383 141 V HA 0.277 4.397 4.120 0.000 0.000 0.275 141 V C -0.447 175.615 176.094 -0.053 0.000 1.036 141 V CA -0.630 61.748 62.300 0.129 0.000 0.889 141 V CB 1.376 33.314 31.823 0.191 0.000 0.985 141 V HN 0.498 nan 8.190 nan 0.000 0.459 142 L N 5.979 127.188 121.223 -0.023 0.000 2.262 142 L HA 0.863 5.203 4.340 0.000 0.000 0.288 142 L C 0.069 176.906 176.870 -0.056 0.000 1.035 142 L CA 0.134 54.895 54.840 -0.132 0.000 0.820 142 L CB 0.686 42.702 42.059 -0.072 0.000 1.204 142 L HN 0.757 nan 8.230 nan 0.000 0.424 143 A N 3.741 126.496 122.820 -0.108 0.000 2.515 143 A HA 0.519 4.839 4.320 0.000 0.000 0.298 143 A C 0.368 178.071 177.584 0.198 0.000 1.059 143 A CA -0.384 51.724 52.037 0.119 0.000 0.698 143 A CB 1.369 20.552 19.000 0.306 0.000 1.289 143 A HN 0.732 nan 8.150 nan 0.000 0.404 144 E N 0.604 120.914 120.200 0.183 0.000 2.107 144 E HA -0.097 4.253 4.350 0.000 0.000 0.191 144 E C 0.172 176.992 176.600 0.368 0.000 0.982 144 E CA 1.432 57.936 56.400 0.172 0.000 0.809 144 E CB 0.164 29.925 29.700 0.102 0.000 0.756 144 E HN 0.692 nan 8.360 nan 0.000 0.459 145 D N -0.202 120.383 120.400 0.309 0.000 2.274 145 D HA 0.031 4.671 4.640 0.000 0.000 0.239 145 D C 0.372 176.751 176.300 0.131 0.000 1.104 145 D CA -0.003 54.130 54.000 0.223 0.000 0.840 145 D CB 1.063 41.951 40.800 0.146 0.000 1.100 145 D HN 0.020 nan 8.370 nan 0.000 0.477 146 E N 2.488 122.668 120.200 -0.034 0.000 2.153 146 E HA -0.166 4.184 4.350 0.000 0.000 0.194 146 E C 0.774 177.197 176.600 -0.294 0.000 0.988 146 E CA 0.587 56.823 56.400 -0.273 0.000 0.811 146 E CB 0.066 29.578 29.700 -0.314 0.000 0.746 146 E HN 0.494 nan 8.360 nan 0.000 0.466 147 N N 0.304 118.908 118.700 -0.161 0.000 2.635 147 N HA -0.097 4.643 4.740 0.000 0.000 0.191 147 N C 1.317 176.710 175.510 -0.195 0.000 1.155 147 N CA 0.310 53.272 53.050 -0.147 0.000 0.927 147 N CB 0.145 38.595 38.487 -0.061 0.000 0.976 147 N HN -0.017 nan 8.380 nan 0.000 0.448 148 V N -0.338 119.412 119.914 -0.273 0.000 3.174 148 V HA 0.052 4.172 4.120 0.000 0.000 0.254 148 V C 2.315 178.007 176.094 -0.669 0.000 1.120 148 V CA 0.374 62.445 62.300 -0.381 0.000 1.114 148 V CB -0.189 31.517 31.823 -0.196 0.000 0.756 148 V HN 0.258 nan 8.190 nan 0.000 0.467 149 R N 0.760 120.726 120.500 -0.889 0.000 2.094 149 R HA -0.214 4.126 4.340 0.000 0.000 0.239 149 R C 2.346 178.290 176.300 -0.592 0.000 1.137 149 R CA 1.936 57.359 56.100 -1.129 0.000 0.943 149 R CB -0.170 29.479 30.300 -1.084 0.000 0.850 149 R HN 0.395 nan 8.270 nan 0.000 0.433 150 K N 0.430 120.588 120.400 -0.403 0.000 2.026 150 K HA -0.165 4.155 4.320 0.000 0.000 0.208 150 K C 2.207 178.670 176.600 -0.228 0.000 1.048 150 K CA 1.881 58.017 56.287 -0.253 0.000 0.929 150 K CB -0.032 32.363 32.500 -0.175 0.000 0.713 150 K HN 0.203 nan 8.250 nan 0.000 0.439 151 K N 0.328 120.578 120.400 -0.251 0.000 2.044 151 K HA -0.153 4.167 4.320 0.000 0.000 0.210 151 K C 2.068 178.485 176.600 -0.304 0.000 1.049 151 K CA 1.561 57.734 56.287 -0.191 0.000 0.927 151 K CB -0.267 32.159 32.500 -0.124 0.000 0.713 151 K HN -0.047 nan 8.250 nan 0.000 0.443 152 V N 1.926 121.480 119.914 -0.600 0.000 2.343 152 V HA -0.236 3.884 4.120 0.000 0.000 0.247 152 V C 2.250 178.204 176.094 -0.234 0.000 1.051 152 V CA 1.623 63.575 62.300 -0.581 0.000 1.036 152 V CB -0.439 31.063 31.823 -0.536 0.000 0.654 152 V HN 0.272 nan 8.190 nan 0.000 0.451 153 L N -0.784 120.315 121.223 -0.207 0.000 2.027 153 L HA -0.162 4.178 4.340 0.000 0.000 0.206 153 L C 2.773 179.596 176.870 -0.078 0.000 1.074 153 L CA 1.601 56.369 54.840 -0.119 0.000 0.745 153 L CB -0.622 41.362 42.059 -0.124 0.000 0.898 153 L HN 0.201 nan 8.230 nan 0.000 0.433 154 R N -0.265 120.188 120.500 -0.078 0.000 2.103 154 R HA -0.145 4.195 4.340 0.000 0.000 0.242 154 R C 2.199 178.499 176.300 0.001 0.000 1.142 154 R CA 1.716 57.796 56.100 -0.034 0.000 0.960 154 R CB -0.336 29.950 30.300 -0.024 0.000 0.858 154 R HN 0.277 nan 8.270 nan 0.000 0.439 155 S N -0.728 114.985 115.700 0.023 0.000 2.603 155 S HA 0.069 4.539 4.470 0.000 0.000 0.229 155 S C 1.064 175.692 174.600 0.047 0.000 0.972 155 S CA 0.720 58.967 58.200 0.077 0.000 0.935 155 S CB 0.669 63.989 63.200 0.199 0.000 0.769 155 S HN 0.679 nan 8.310 nan 0.000 0.536 156 G N 0.964 109.767 108.800 0.005 0.000 2.149 156 G HA2 -0.095 3.865 3.960 0.000 0.000 0.235 156 G HA3 -0.095 3.865 3.960 0.000 0.000 0.235 156 G C 0.012 174.897 174.900 -0.026 0.000 1.018 156 G CA 0.023 45.116 45.100 -0.011 0.000 0.728 156 G HN 0.845 nan 8.290 nan 0.000 0.508 157 A N -0.576 122.226 122.820 -0.030 0.000 2.313 157 A HA 0.829 5.149 4.320 0.000 0.000 0.323 157 A C 0.209 177.736 177.584 -0.095 0.000 1.133 157 A CA -0.716 51.284 52.037 -0.062 0.000 0.847 157 A CB 0.823 19.827 19.000 0.005 0.000 1.308 157 A HN 0.286 nan 8.150 nan 0.000 0.475 158 N N -0.217 118.371 118.700 -0.187 0.000 2.508 158 N HA 0.470 5.211 4.740 0.000 0.000 0.285 158 N C -1.483 174.049 175.510 0.037 0.000 1.144 158 N CA 0.135 53.096 53.050 -0.148 0.000 0.978 158 N CB 1.492 39.707 38.487 -0.453 0.000 1.180 158 N HN 0.536 nan 8.380 nan 0.000 0.484 159 F N 0.821 120.749 119.950 -0.037 0.000 2.522 159 F HA 0.515 5.042 4.527 0.000 0.000 0.324 159 F C -0.865 174.985 175.800 0.082 0.000 1.077 159 F CA -0.724 57.272 58.000 -0.005 0.000 0.944 159 F CB 1.271 40.227 39.000 -0.074 0.000 1.175 159 F HN 0.078 nan 8.300 nan 0.000 0.468 160 V N 5.136 124.540 119.914 -0.850 0.000 2.525 160 V HA 0.202 4.322 4.120 0.000 0.000 0.299 160 V C -0.634 174.941 176.094 -0.865 0.000 1.034 160 V CA -0.764 61.217 62.300 -0.532 0.000 0.863 160 V CB 1.429 33.118 31.823 -0.223 0.000 0.999 160 V HN 0.795 nan 8.190 nan 0.000 0.423 161 H N 3.446 122.236 119.070 -0.466 0.000 2.742 161 H HA 0.630 5.186 4.556 0.000 0.000 0.302 161 H C 0.217 175.473 175.328 -0.122 0.000 1.069 161 H CA 0.459 56.405 56.048 -0.170 0.000 1.446 161 H CB 1.091 30.950 29.762 0.160 0.000 1.462 161 H HN 0.900 nan 8.280 nan 0.000 0.499 162 G N 3.621 112.271 108.800 -0.250 0.000 2.489 162 G HA2 -0.011 3.949 3.960 0.000 0.000 0.291 162 G HA3 -0.011 3.949 3.960 0.000 0.000 0.291 162 G C -1.772 173.029 174.900 -0.165 0.000 1.487 162 G CA -0.878 44.084 45.100 -0.230 0.000 0.795 162 G HN 0.583 nan 8.290 nan 0.000 0.513 163 D N 1.037 121.355 120.400 -0.137 0.000 2.347 163 D HA 0.420 5.060 4.640 0.000 0.000 0.235 163 D C -1.016 175.233 176.300 -0.085 0.000 1.149 163 D CA -2.317 51.629 54.000 -0.089 0.000 0.850 163 D CB 1.882 42.634 40.800 -0.079 0.000 1.061 163 D HN 0.058 nan 8.370 nan 0.000 0.487 164 P HA -0.052 nan 4.420 nan 0.000 0.242 164 P C 0.804 178.037 177.300 -0.111 0.000 1.197 164 P CA 0.646 63.703 63.100 -0.071 0.000 0.765 164 P CB -0.064 31.617 31.700 -0.032 0.000 0.936 165 T N -4.063 110.407 114.554 -0.140 0.000 3.086 165 T HA 0.147 4.498 4.350 0.000 0.000 0.250 165 T C 0.839 175.348 174.700 -0.319 0.000 1.074 165 T CA -0.339 61.580 62.100 -0.303 0.000 0.988 165 T CB -0.246 68.459 68.868 -0.272 0.000 0.988 165 T HN -0.054 nan 8.240 nan 0.000 0.530 166 R N 1.052 121.449 120.500 -0.172 0.000 2.202 166 R HA 0.501 4.841 4.340 0.000 0.000 0.334 166 R C 1.061 177.294 176.300 -0.111 0.000 1.036 166 R CA -0.313 55.712 56.100 -0.125 0.000 0.878 166 R CB 0.581 30.830 30.300 -0.086 0.000 1.067 166 R HN -0.001 nan 8.270 nan 0.000 0.457 167 V N 2.896 122.751 119.914 -0.098 0.000 2.278 167 V HA -0.350 3.770 4.120 0.000 0.000 0.251 167 V C 2.148 178.203 176.094 -0.064 0.000 1.062 167 V CA 2.484 64.739 62.300 -0.075 0.000 1.038 167 V CB -0.657 31.135 31.823 -0.051 0.000 0.646 167 V HN 0.981 nan 8.190 nan 0.000 0.447 168 S N -0.466 115.200 115.700 -0.057 0.000 2.442 168 S HA -0.227 4.243 4.470 0.000 0.000 0.236 168 S C 1.531 176.092 174.600 -0.065 0.000 1.007 168 S CA 1.683 59.850 58.200 -0.054 0.000 0.965 168 S CB -0.428 62.745 63.200 -0.045 0.000 0.773 168 S HN 0.624 nan 8.310 nan 0.000 0.504 169 D N 1.363 121.718 120.400 -0.075 0.000 2.240 169 D HA 0.206 4.846 4.640 0.000 0.000 0.206 169 D C 1.924 178.172 176.300 -0.087 0.000 0.963 169 D CA 0.465 54.413 54.000 -0.086 0.000 0.863 169 D CB -0.321 40.420 40.800 -0.097 0.000 0.973 169 D HN 0.355 nan 8.370 nan 0.000 0.501 170 L N 0.857 122.031 121.223 -0.082 0.000 2.042 170 L HA -0.170 4.170 4.340 0.000 0.000 0.210 170 L C 2.277 179.105 176.870 -0.071 0.000 1.076 170 L CA 1.242 56.039 54.840 -0.073 0.000 0.749 170 L CB -0.269 41.748 42.059 -0.070 0.000 0.893 170 L HN 0.013 nan 8.230 nan 0.000 0.432 171 E N 0.056 120.215 120.200 -0.068 0.000 2.051 171 E HA -0.289 4.061 4.350 0.000 0.000 0.192 171 E C 2.169 178.716 176.600 -0.089 0.000 0.991 171 E CA 1.351 57.710 56.400 -0.068 0.000 0.799 171 E CB -0.064 29.602 29.700 -0.057 0.000 0.748 171 E HN 0.297 nan 8.360 nan 0.000 0.449 172 K N 0.652 120.998 120.400 -0.090 0.000 2.113 172 K HA -0.166 4.154 4.320 0.000 0.000 0.208 172 K C 1.684 178.197 176.600 -0.146 0.000 1.047 172 K CA 1.438 57.663 56.287 -0.103 0.000 0.928 172 K CB -0.103 32.345 32.500 -0.086 0.000 0.716 172 K HN 0.093 nan 8.250 nan 0.000 0.446 173 A N 0.959 123.694 122.820 -0.143 0.000 2.259 173 A HA 0.045 4.366 4.320 0.000 0.000 0.208 173 A C -0.270 177.158 177.584 -0.261 0.000 1.201 173 A CA 0.297 52.224 52.037 -0.184 0.000 0.824 173 A CB -0.194 18.746 19.000 -0.101 0.000 0.838 173 A HN 0.608 nan 8.150 nan 0.000 0.485 174 N N -1.552 117.017 118.700 -0.217 0.000 2.816 174 N HA -0.138 4.602 4.740 0.000 0.000 0.247 174 N C 0.633 176.166 175.510 0.038 0.000 1.100 174 N CA 0.805 53.751 53.050 -0.174 0.000 0.687 174 N CB -1.786 36.417 38.487 -0.474 0.000 1.003 174 N HN 0.238 nan 8.380 nan 0.000 0.554 175 V N 0.025 119.933 119.914 -0.009 0.000 2.667 175 V HA -0.191 3.929 4.120 0.000 0.000 0.252 175 V C 2.631 178.732 176.094 0.011 0.000 1.065 175 V CA 2.327 64.627 62.300 0.001 0.000 1.083 175 V CB -0.242 31.566 31.823 -0.025 0.000 0.692 175 V HN 0.432 nan 8.190 nan 0.000 0.468 176 R N 0.854 121.363 120.500 0.016 0.000 2.113 176 R HA -0.150 4.190 4.340 0.000 0.000 0.231 176 R C 2.036 178.354 176.300 0.030 0.000 1.129 176 R CA 2.152 58.259 56.100 0.012 0.000 0.915 176 R CB -0.874 29.426 30.300 0.000 0.000 0.837 176 R HN 0.474 nan 8.270 nan 0.000 0.430 177 G N -0.574 108.282 108.800 0.093 0.000 3.088 177 G HA2 0.272 4.232 3.960 0.000 0.000 0.212 177 G HA3 0.272 4.232 3.960 0.000 0.000 0.212 177 G C -0.051 174.858 174.900 0.015 0.000 1.173 177 G CA 0.193 45.353 45.100 0.100 0.000 0.779 177 G HN 0.571 nan 8.290 nan 0.000 0.540 178 A N 0.097 122.823 122.820 -0.156 0.000 2.483 178 A HA 0.381 4.702 4.320 0.000 0.000 0.238 178 A C 1.577 178.979 177.584 -0.303 0.000 1.070 178 A CA -0.067 51.615 52.037 -0.592 0.000 0.770 178 A CB 0.319 19.055 19.000 -0.439 0.000 1.008 178 A HN 0.367 nan 8.150 nan 0.000 0.497 179 R N 0.738 121.054 120.500 -0.307 0.000 2.096 179 R HA 0.125 4.466 4.340 0.000 0.000 0.235 179 R C 0.468 176.713 176.300 -0.091 0.000 1.127 179 R CA 1.578 57.598 56.100 -0.132 0.000 0.968 179 R CB -0.106 30.142 30.300 -0.087 0.000 0.861 179 R HN 1.035 nan 8.270 nan 0.000 0.440 180 A N -0.937 121.823 122.820 -0.101 0.000 2.597 180 A HA 0.504 4.824 4.320 0.000 0.000 0.292 180 A C -1.672 175.883 177.584 -0.048 0.000 1.057 180 A CA -0.758 51.244 52.037 -0.057 0.000 0.674 180 A CB 1.800 20.781 19.000 -0.031 0.000 1.278 180 A HN -0.025 nan 8.150 nan 0.000 0.416 181 V N 1.664 121.561 119.914 -0.028 0.000 2.487 181 V HA 0.520 4.640 4.120 0.000 0.000 0.298 181 V C -0.580 175.514 176.094 0.000 0.000 1.028 181 V CA -0.219 62.075 62.300 -0.010 0.000 0.860 181 V CB 1.503 33.317 31.823 -0.015 0.000 0.991 181 V HN 0.678 nan 8.190 nan 0.000 0.427 182 I N 4.795 125.375 120.570 0.017 0.000 2.339 182 I HA 0.481 4.651 4.170 0.000 0.000 0.290 182 I C -0.589 175.539 176.117 0.018 0.000 0.994 182 I CA -0.732 60.576 61.300 0.014 0.000 1.191 182 I CB 1.875 39.888 38.000 0.021 0.000 1.343 182 I HN 0.275 nan 8.210 nan 0.000 0.458 183 V N 5.551 125.466 119.914 0.003 0.000 2.384 183 V HA 0.413 4.533 4.120 0.000 0.000 0.287 183 V C -0.309 175.781 176.094 -0.008 0.000 1.020 183 V CA -0.500 61.801 62.300 0.002 0.000 0.850 183 V CB 1.579 33.398 31.823 -0.007 0.000 0.987 183 V HN 0.758 nan 8.190 nan 0.000 0.436 184 N N 4.995 123.698 118.700 0.004 0.000 2.710 184 N HA 0.407 5.147 4.740 0.000 0.000 0.244 184 N C -1.078 174.437 175.510 0.009 0.000 1.321 184 N CA -0.246 52.796 53.050 -0.014 0.000 0.758 184 N CB 0.564 39.036 38.487 -0.025 0.000 1.284 184 N HN 0.575 nan 8.380 nan 0.000 0.530 185 L N 0.475 121.700 121.223 0.004 0.000 2.544 185 L HA 0.476 4.816 4.340 0.000 0.000 0.256 185 L C 1.482 178.363 176.870 0.019 0.000 1.097 185 L CA -0.704 54.152 54.840 0.027 0.000 0.812 185 L CB 0.669 42.744 42.059 0.028 0.000 1.440 185 L HN 0.394 nan 8.230 nan 0.000 0.496 186 E N -0.341 119.881 120.200 0.038 0.000 2.482 186 E HA -0.023 4.327 4.350 0.000 0.000 0.196 186 E C -0.224 176.391 176.600 0.024 0.000 1.047 186 E CA 0.221 56.645 56.400 0.041 0.000 0.869 186 E CB 0.381 30.118 29.700 0.061 0.000 0.836 186 E HN 0.576 nan 8.360 nan 0.000 0.520 187 S N -1.022 114.685 115.700 0.011 0.000 2.588 187 S HA 0.202 4.672 4.470 0.000 0.000 0.275 187 S C 0.054 174.644 174.600 -0.016 0.000 1.130 187 S CA -0.961 57.239 58.200 0.000 0.000 0.855 187 S CB 1.747 64.957 63.200 0.017 0.000 1.116 187 S HN -0.216 nan 8.310 nan 0.000 0.472 188 D N 1.837 122.219 120.400 -0.030 0.000 2.149 188 D HA -0.072 4.568 4.640 0.000 0.000 0.198 188 D C 1.889 178.184 176.300 -0.009 0.000 0.990 188 D CA 1.698 55.677 54.000 -0.034 0.000 0.839 188 D CB -0.475 40.300 40.800 -0.041 0.000 0.948 188 D HN 0.537 nan 8.370 nan 0.000 0.460 189 S N 0.941 116.641 115.700 0.000 0.000 2.359 189 S HA -0.207 4.263 4.470 0.000 0.000 0.223 189 S C 1.882 176.509 174.600 0.045 0.000 1.039 189 S CA 1.270 59.476 58.200 0.009 0.000 1.042 189 S CB -0.304 62.898 63.200 0.004 0.000 0.915 189 S HN 0.420 nan 8.310 nan 0.000 0.439 190 E N 0.482 120.714 120.200 0.053 0.000 2.106 190 E HA -0.086 4.264 4.350 0.000 0.000 0.192 190 E C 2.260 178.900 176.600 0.067 0.000 0.984 190 E CA 1.424 57.875 56.400 0.083 0.000 0.806 190 E CB -0.360 29.376 29.700 0.060 0.000 0.750 190 E HN 0.411 nan 8.360 nan 0.000 0.458 191 T N 1.500 116.072 114.554 0.030 0.000 2.652 191 T HA -0.165 4.185 4.350 0.000 0.000 0.267 191 T C 1.997 176.710 174.700 0.022 0.000 1.039 191 T CA 1.099 63.205 62.100 0.010 0.000 1.153 191 T CB -0.287 68.569 68.868 -0.020 0.000 0.863 191 T HN 0.086 nan 8.240 nan 0.000 0.428 192 I N 0.239 120.826 120.570 0.028 0.000 2.118 192 I HA -0.283 3.887 4.170 0.000 0.000 0.241 192 I C 2.497 178.669 176.117 0.092 0.000 1.070 192 I CA 1.786 63.107 61.300 0.036 0.000 1.327 192 I CB -0.458 37.554 38.000 0.019 0.000 1.034 192 I HN 0.432 nan 8.210 nan 0.000 0.405 193 H N -0.316 118.743 119.070 -0.017 0.000 2.321 193 H HA -0.276 4.280 4.556 0.000 0.000 0.300 193 H C 2.565 177.885 175.328 -0.014 0.000 1.087 193 H CA 1.699 57.739 56.048 -0.014 0.000 1.319 193 H CB 0.070 29.826 29.762 -0.011 0.000 1.379 193 H HN 0.548 nan 8.280 nan 0.000 0.501 194 C N 0.696 119.993 119.300 -0.005 0.000 2.398 194 C HA -0.187 4.273 4.460 0.000 0.000 0.276 194 C C 2.757 177.722 174.990 -0.041 0.000 1.222 194 C CA 1.423 60.396 59.018 -0.076 0.000 1.746 194 C CB -1.304 26.413 27.740 -0.038 0.000 2.039 194 C HN 0.598 nan 8.230 nan 0.000 0.470 195 I N 0.552 121.120 120.570 -0.004 0.000 2.226 195 I HA -0.216 3.954 4.170 0.000 0.000 0.245 195 I C 2.507 178.626 176.117 0.003 0.000 1.100 195 I CA 1.587 62.884 61.300 -0.004 0.000 1.374 195 I CB -0.465 37.534 38.000 -0.001 0.000 1.057 195 I HN 0.383 nan 8.210 nan 0.000 0.413 196 L N 0.391 121.632 121.223 0.030 0.000 2.043 196 L HA -0.203 4.137 4.340 0.000 0.000 0.212 196 L C 2.679 179.558 176.870 0.015 0.000 1.075 196 L CA 1.721 56.587 54.840 0.042 0.000 0.752 196 L CB -1.341 40.781 42.059 0.106 0.000 0.891 196 L HN 0.372 nan 8.230 nan 0.000 0.432 197 G N 0.430 109.219 108.800 -0.020 0.000 2.453 197 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 197 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 197 G C 1.543 176.418 174.900 -0.041 0.000 1.201 197 G CA 0.894 45.960 45.100 -0.057 0.000 0.784 197 G HN 0.273 nan 8.290 nan 0.000 0.545 198 I N 0.483 121.029 120.570 -0.040 0.000 2.145 198 I HA -0.263 3.907 4.170 0.000 0.000 0.244 198 I C 3.037 179.141 176.117 -0.022 0.000 1.075 198 I CA 1.291 62.572 61.300 -0.031 0.000 1.332 198 I CB -0.171 37.813 38.000 -0.027 0.000 1.033 198 I HN 0.044 nan 8.210 nan 0.000 0.410 199 R N 0.772 121.263 120.500 -0.015 0.000 2.091 199 R HA -0.150 4.190 4.340 0.000 0.000 0.238 199 R C 2.187 178.481 176.300 -0.010 0.000 1.136 199 R CA 1.131 57.224 56.100 -0.011 0.000 0.959 199 R CB -0.581 29.716 30.300 -0.006 0.000 0.856 199 R HN 0.403 nan 8.270 nan 0.000 0.437 200 K N 0.583 120.977 120.400 -0.010 0.000 2.152 200 K HA -0.085 4.235 4.320 0.000 0.000 0.206 200 K C 2.178 178.769 176.600 -0.014 0.000 1.048 200 K CA 1.067 57.348 56.287 -0.010 0.000 0.933 200 K CB -0.186 32.309 32.500 -0.008 0.000 0.721 200 K HN 0.238 nan 8.250 nan 0.000 0.447 201 I N 0.162 120.721 120.570 -0.019 0.000 2.333 201 I HA -0.129 4.041 4.170 0.000 0.000 0.246 201 I C 0.601 176.708 176.117 -0.016 0.000 1.106 201 I CA 0.736 62.024 61.300 -0.020 0.000 1.411 201 I CB 0.203 38.187 38.000 -0.027 0.000 1.082 201 I HN -0.002 nan 8.210 nan 0.000 0.420 202 D N 0.061 120.452 120.400 -0.016 0.000 2.470 202 D HA 0.097 4.737 4.640 0.000 0.000 0.233 202 D C 0.237 176.530 176.300 -0.013 0.000 1.372 202 D CA -0.187 53.805 54.000 -0.013 0.000 0.994 202 D CB 1.206 41.998 40.800 -0.015 0.000 1.377 202 D HN 0.048 nan 8.370 nan 0.000 0.586 203 E N 0.859 121.053 120.200 -0.010 0.000 2.333 203 E HA -0.109 4.241 4.350 0.000 0.000 0.198 203 E C 1.150 177.745 176.600 -0.009 0.000 1.007 203 E CA 0.949 57.343 56.400 -0.009 0.000 0.845 203 E CB 0.405 30.101 29.700 -0.007 0.000 0.766 203 E HN 0.418 nan 8.360 nan 0.000 0.507 204 S N -0.958 114.736 115.700 -0.010 0.000 2.666 204 S HA 0.098 4.568 4.470 0.000 0.000 0.239 204 S C 0.393 174.985 174.600 -0.014 0.000 1.031 204 S CA -0.550 57.644 58.200 -0.010 0.000 1.015 204 S CB 0.618 63.813 63.200 -0.008 0.000 0.981 204 S HN 0.021 nan 8.310 nan 0.000 0.547 205 V N 3.539 123.442 119.914 -0.019 0.000 2.673 205 V HA 0.284 4.404 4.120 0.000 0.000 0.303 205 V C 0.575 176.654 176.094 -0.025 0.000 1.046 205 V CA -0.314 61.970 62.300 -0.027 0.000 1.126 205 V CB 0.351 32.154 31.823 -0.034 0.000 0.934 205 V HN 0.656 nan 8.190 nan 0.000 0.487 206 R N 6.125 126.609 120.500 -0.027 0.000 2.484 206 R HA 0.305 4.646 4.340 0.000 0.000 0.293 206 R C -0.687 175.600 176.300 -0.022 0.000 1.023 206 R CA 0.119 56.207 56.100 -0.022 0.000 1.037 206 R CB 0.176 30.464 30.300 -0.020 0.000 0.951 206 R HN 0.756 nan 8.270 nan 0.000 0.418 207 I N 6.641 127.200 120.570 -0.018 0.000 2.406 207 I HA 0.311 4.481 4.170 0.000 0.000 0.290 207 I C -0.413 175.695 176.117 -0.016 0.000 0.999 207 I CA -0.762 60.528 61.300 -0.017 0.000 1.124 207 I CB 1.769 39.759 38.000 -0.017 0.000 1.289 207 I HN 0.558 nan 8.210 nan 0.000 0.441 208 I N 5.814 126.375 120.570 -0.014 0.000 2.433 208 I HA 0.735 4.905 4.170 0.000 0.000 0.292 208 I C -0.142 175.963 176.117 -0.019 0.000 1.001 208 I CA -0.388 60.903 61.300 -0.016 0.000 1.119 208 I CB 1.902 39.895 38.000 -0.012 0.000 1.289 208 I HN 0.602 nan 8.210 nan 0.000 0.438 209 A N 4.918 127.722 122.820 -0.026 0.000 2.486 209 A HA 0.554 4.874 4.320 0.000 0.000 0.300 209 A C -0.988 176.566 177.584 -0.050 0.000 1.048 209 A CA -0.588 51.428 52.037 -0.034 0.000 0.696 209 A CB 1.634 20.613 19.000 -0.034 0.000 1.278 209 A HN 0.710 nan 8.150 nan 0.000 0.405 210 E N 1.320 121.481 120.200 -0.065 0.000 2.200 210 E HA 0.553 4.903 4.350 0.000 0.000 0.283 210 E C -0.075 176.443 176.600 -0.136 0.000 1.015 210 E CA -0.329 56.011 56.400 -0.100 0.000 0.819 210 E CB 1.241 30.872 29.700 -0.114 0.000 1.081 210 E HN 0.809 nan 8.360 nan 0.000 0.397 211 A N 3.955 126.686 122.820 -0.148 0.000 2.303 211 A HA 0.212 4.532 4.320 0.000 0.000 0.317 211 A C 0.626 178.048 177.584 -0.270 0.000 1.149 211 A CA -0.440 51.499 52.037 -0.164 0.000 0.822 211 A CB 1.316 20.243 19.000 -0.121 0.000 1.131 211 A HN 0.897 nan 8.150 nan 0.000 0.493 212 E N 1.054 121.094 120.200 -0.267 0.000 2.075 212 E HA 0.056 4.406 4.350 0.000 0.000 0.193 212 E C 0.133 176.666 176.600 -0.113 0.000 0.950 212 E CA 0.020 56.203 56.400 -0.362 0.000 0.859 212 E CB 0.153 29.677 29.700 -0.293 0.000 0.846 212 E HN 0.710 nan 8.360 nan 0.000 0.467 213 R N 0.668 121.143 120.500 -0.040 0.000 2.308 213 R HA 0.082 4.422 4.340 0.000 0.000 0.305 213 R C 0.589 176.926 176.300 0.061 0.000 1.053 213 R CA -0.230 55.897 56.100 0.044 0.000 0.957 213 R CB 0.572 30.896 30.300 0.040 0.000 1.022 213 R HN 0.307 nan 8.270 nan 0.000 0.461 214 Y N 3.570 123.874 120.300 0.007 0.000 2.096 214 Y HA -0.368 4.182 4.550 -0.000 0.000 0.278 214 Y C 2.155 178.055 175.900 -0.000 0.000 1.192 214 Y CA 2.448 60.552 58.100 0.006 0.000 1.143 214 Y CB 0.094 38.564 38.460 0.017 0.000 0.963 214 Y HN 0.733 nan 8.280 nan 0.000 0.505 215 E N -0.866 119.398 120.200 0.107 0.000 2.333 215 E HA -0.215 4.135 4.350 0.000 0.000 0.198 215 E C 0.922 177.479 176.600 -0.071 0.000 1.007 215 E CA 1.370 57.783 56.400 0.022 0.000 0.845 215 E CB -0.396 29.353 29.700 0.082 0.000 0.766 215 E HN 0.521 nan 8.360 nan 0.000 0.507 216 N N 0.376 119.026 118.700 -0.083 0.000 2.236 216 N HA 0.145 4.885 4.740 0.000 0.000 0.196 216 N C 1.560 176.998 175.510 -0.122 0.000 1.114 216 N CA 0.056 53.055 53.050 -0.085 0.000 0.859 216 N CB 0.188 38.641 38.487 -0.057 0.000 0.982 216 N HN 0.271 nan 8.380 nan 0.000 0.493 217 I N 1.099 121.551 120.570 -0.197 0.000 2.163 217 I HA -0.285 3.885 4.170 0.000 0.000 0.243 217 I C 2.449 178.473 176.117 -0.154 0.000 1.085 217 I CA 1.282 62.462 61.300 -0.200 0.000 1.347 217 I CB -0.011 37.800 38.000 -0.315 0.000 1.044 217 I HN 0.000 nan 8.210 nan 0.000 0.408 218 E N 0.642 120.743 120.200 -0.165 0.000 2.070 218 E HA -0.257 4.093 4.350 0.000 0.000 0.197 218 E C 2.178 178.735 176.600 -0.071 0.000 1.004 218 E CA 1.553 57.890 56.400 -0.106 0.000 0.805 218 E CB -0.130 29.513 29.700 -0.095 0.000 0.744 218 E HN 0.337 nan 8.360 nan 0.000 0.451 219 Q N -0.438 119.322 119.800 -0.068 0.000 2.084 219 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 219 Q C 2.328 178.304 176.000 -0.040 0.000 0.978 219 Q CA 0.942 56.717 55.803 -0.046 0.000 0.844 219 Q CB -0.440 28.273 28.738 -0.041 0.000 0.898 219 Q HN 0.285 nan 8.270 nan 0.000 0.426 220 L N 0.172 121.366 121.223 -0.049 0.000 2.201 220 L HA -0.109 4.231 4.340 0.000 0.000 0.212 220 L C 2.471 179.320 176.870 -0.036 0.000 1.105 220 L CA 1.384 56.199 54.840 -0.041 0.000 0.775 220 L CB -0.372 41.656 42.059 -0.051 0.000 0.913 220 L HN 0.110 nan 8.230 nan 0.000 0.440 221 R N -0.111 120.363 120.500 -0.043 0.000 2.075 221 R HA -0.067 4.273 4.340 0.000 0.000 0.226 221 R C 2.171 178.455 176.300 -0.026 0.000 1.114 221 R CA 1.123 57.202 56.100 -0.036 0.000 0.972 221 R CB -0.082 30.192 30.300 -0.043 0.000 0.869 221 R HN 0.369 nan 8.270 nan 0.000 0.437 222 M N -1.466 118.118 119.600 -0.027 0.000 2.630 222 M HA 0.179 4.659 4.480 0.000 0.000 0.254 222 M C 1.782 178.073 176.300 -0.014 0.000 1.092 222 M CA 1.233 56.521 55.300 -0.019 0.000 1.087 222 M CB 0.133 32.721 32.600 -0.019 0.000 1.453 222 M HN 0.017 nan 8.290 nan 0.000 0.509 223 A N 1.136 123.948 122.820 -0.014 0.000 1.975 223 A HA 0.431 4.751 4.320 0.000 0.000 0.215 223 A C 1.991 179.572 177.584 -0.006 0.000 1.170 223 A CA 1.243 53.277 52.037 -0.006 0.000 0.656 223 A CB -0.345 18.654 19.000 -0.002 0.000 0.821 223 A HN 0.714 nan 8.150 nan 0.000 0.449 224 G N -2.783 106.010 108.800 -0.011 0.000 2.559 224 G HA2 0.291 4.251 3.960 0.000 0.000 0.202 224 G HA3 0.291 4.251 3.960 0.000 0.000 0.202 224 G C 0.281 175.173 174.900 -0.014 0.000 0.992 224 G CA 0.019 45.112 45.100 -0.011 0.000 0.764 224 G HN 1.248 nan 8.290 nan 0.000 0.525 225 A N 0.942 123.751 122.820 -0.018 0.000 2.491 225 A HA 0.504 4.824 4.320 0.000 0.000 0.261 225 A C 1.150 178.723 177.584 -0.019 0.000 1.101 225 A CA 0.765 52.789 52.037 -0.020 0.000 0.772 225 A CB 0.170 19.155 19.000 -0.026 0.000 1.043 225 A HN 0.240 nan 8.150 nan 0.000 0.501 226 D N 0.553 120.944 120.400 -0.016 0.000 2.183 226 D HA -0.049 4.591 4.640 0.000 0.000 0.203 226 D C 0.478 176.770 176.300 -0.013 0.000 0.969 226 D CA 1.376 55.368 54.000 -0.013 0.000 0.842 226 D CB 0.388 41.181 40.800 -0.011 0.000 0.957 226 D HN 0.669 nan 8.370 nan 0.000 0.484 227 Q N 0.492 120.283 119.800 -0.016 0.000 2.268 227 Q HA 0.327 4.667 4.340 0.000 0.000 0.266 227 Q C -1.653 174.334 176.000 -0.022 0.000 1.006 227 Q CA -0.463 55.330 55.803 -0.016 0.000 0.824 227 Q CB 2.237 30.968 28.738 -0.011 0.000 1.306 227 Q HN -0.250 nan 8.270 nan 0.000 0.424 228 V N 4.937 124.835 119.914 -0.026 0.000 2.732 228 V HA 0.648 4.768 4.120 0.000 0.000 0.310 228 V C -0.204 175.873 176.094 -0.029 0.000 1.053 228 V CA -0.649 61.630 62.300 -0.036 0.000 0.957 228 V CB 1.828 33.621 31.823 -0.050 0.000 1.018 228 V HN 0.790 nan 8.190 nan 0.000 0.452 229 I N 2.005 122.554 120.570 -0.035 0.000 2.499 229 I HA 0.393 4.563 4.170 0.000 0.000 0.288 229 I C -0.346 175.751 176.117 -0.032 0.000 1.048 229 I CA -0.175 61.111 61.300 -0.023 0.000 1.062 229 I CB 2.249 40.237 38.000 -0.019 0.000 1.238 229 I HN 0.497 nan 8.210 nan 0.000 0.426 230 S N 7.215 122.915 115.700 -0.001 0.000 2.252 230 S HA 0.262 4.732 4.470 0.000 0.000 0.180 230 S C -1.787 172.862 174.600 0.080 0.000 1.534 230 S CA -1.033 57.174 58.200 0.012 0.000 1.141 230 S CB 0.497 63.724 63.200 0.045 0.000 1.122 230 S HN 0.521 nan 8.310 nan 0.000 0.475 231 P HA 0.021 nan 4.420 nan 0.000 0.222 231 P C 0.809 178.339 177.300 0.384 0.000 1.153 231 P CA 0.728 63.962 63.100 0.224 0.000 0.798 231 P CB -0.033 31.819 31.700 0.254 0.000 0.796 232 F N -0.557 119.404 119.950 0.018 0.000 2.558 232 F HA -0.006 4.521 4.527 0.000 0.000 0.298 232 F C 2.274 178.094 175.800 0.033 0.000 1.119 232 F CA -0.012 58.000 58.000 0.021 0.000 1.451 232 F CB -1.497 37.516 39.000 0.021 0.000 1.091 232 F HN -0.226 nan 8.300 nan 0.000 0.563 233 V N -0.533 119.526 119.914 0.242 0.000 2.500 233 V HA -0.133 3.987 4.120 0.000 0.000 0.243 233 V C 2.323 178.491 176.094 0.123 0.000 1.039 233 V CA 0.880 63.285 62.300 0.174 0.000 1.053 233 V CB -0.348 31.604 31.823 0.215 0.000 0.695 233 V HN 0.144 nan 8.190 nan 0.000 0.463 234 I N 0.247 120.890 120.570 0.121 0.000 2.179 234 I HA -0.254 3.917 4.170 0.000 0.000 0.242 234 I C 2.771 178.926 176.117 0.063 0.000 1.088 234 I CA 1.899 63.251 61.300 0.086 0.000 1.357 234 I CB -0.355 37.693 38.000 0.080 0.000 1.051 234 I HN 0.328 nan 8.210 nan 0.000 0.409 235 S N 0.731 116.470 115.700 0.065 0.000 2.351 235 S HA -0.188 4.282 4.470 0.000 0.000 0.220 235 S C 2.216 176.825 174.600 0.014 0.000 1.035 235 S CA 1.845 60.059 58.200 0.022 0.000 1.031 235 S CB -0.924 62.269 63.200 -0.011 0.000 0.928 235 S HN 0.558 nan 8.310 nan 0.000 0.433 236 G N 0.994 109.812 108.800 0.030 0.000 2.485 236 G HA2 -0.221 3.739 3.960 0.000 0.000 0.221 236 G HA3 -0.221 3.739 3.960 0.000 0.000 0.221 236 G C 1.653 176.560 174.900 0.011 0.000 1.115 236 G CA 0.728 45.839 45.100 0.019 0.000 0.751 236 G HN 0.547 nan 8.290 nan 0.000 0.567 237 R N -0.698 119.814 120.500 0.019 0.000 2.112 237 R HA 0.277 4.617 4.340 0.000 0.000 0.216 237 R C 2.551 178.859 176.300 0.012 0.000 1.080 237 R CA 0.144 56.250 56.100 0.010 0.000 0.996 237 R CB -0.316 29.992 30.300 0.013 0.000 0.902 237 R HN 0.301 nan 8.270 nan 0.000 0.449 238 L N 0.512 121.747 121.223 0.019 0.000 2.191 238 L HA -0.159 4.181 4.340 0.000 0.000 0.212 238 L C 2.426 179.296 176.870 0.000 0.000 1.103 238 L CA 1.189 56.038 54.840 0.016 0.000 0.769 238 L CB -0.295 41.776 42.059 0.019 0.000 0.908 238 L HN 0.253 nan 8.230 nan 0.000 0.438 239 M N -0.484 119.112 119.600 -0.006 0.000 2.067 239 M HA -0.209 4.271 4.480 0.000 0.000 0.260 239 M C 2.660 178.952 176.300 -0.013 0.000 1.069 239 M CA 2.384 57.675 55.300 -0.015 0.000 1.117 239 M CB -0.422 32.167 32.600 -0.019 0.000 1.334 239 M HN 0.379 nan 8.290 nan 0.000 0.407 240 S N 0.423 116.118 115.700 -0.009 0.000 2.368 240 S HA -0.088 4.382 4.470 0.000 0.000 0.224 240 S C 1.866 176.462 174.600 -0.006 0.000 1.029 240 S CA 0.731 58.926 58.200 -0.009 0.000 0.988 240 S CB -0.585 62.609 63.200 -0.010 0.000 0.838 240 S HN 0.386 nan 8.310 nan 0.000 0.462 241 R N 1.849 122.349 120.500 -0.000 0.000 2.152 241 R HA 0.157 4.497 4.340 0.000 0.000 0.232 241 R C 1.724 178.024 176.300 -0.001 0.000 1.117 241 R CA 1.093 57.197 56.100 0.006 0.000 0.981 241 R CB -1.417 28.895 30.300 0.019 0.000 0.870 241 R HN 0.489 nan 8.270 nan 0.000 0.451 242 S N 0.899 116.591 115.700 -0.012 0.000 2.631 242 S HA 0.214 4.684 4.470 0.000 0.000 0.217 242 S C 1.726 176.303 174.600 -0.038 0.000 0.958 242 S CA -0.170 58.010 58.200 -0.033 0.000 0.920 242 S CB -0.059 63.118 63.200 -0.038 0.000 0.776 242 S HN 0.186 nan 8.310 nan 0.000 0.517 243 I N 1.476 122.031 120.570 -0.025 0.000 2.394 243 I HA -0.175 3.995 4.170 0.000 0.000 0.251 243 I C 1.629 177.731 176.117 -0.025 0.000 1.136 243 I CA 1.247 62.533 61.300 -0.023 0.000 1.425 243 I CB -0.017 37.974 38.000 -0.015 0.000 1.079 243 I HN 0.244 nan 8.210 nan 0.000 0.425 244 D N -0.754 119.633 120.400 -0.023 0.000 2.566 244 D HA -0.054 4.586 4.640 0.000 0.000 0.253 244 D C 1.536 177.811 176.300 -0.043 0.000 0.992 244 D CA 0.958 54.946 54.000 -0.021 0.000 0.940 244 D CB 0.415 41.214 40.800 -0.002 0.000 1.095 244 D HN 0.222 nan 8.370 nan 0.000 0.480 245 D N -1.283 119.079 120.400 -0.063 0.000 3.018 245 D HA 0.114 4.754 4.640 0.000 0.000 0.198 245 D C 0.143 176.309 176.300 -0.224 0.000 1.474 245 D CA 1.235 55.133 54.000 -0.169 0.000 1.429 245 D CB 1.240 41.899 40.800 -0.236 0.000 1.289 245 D HN 0.185 nan 8.370 nan 0.000 0.310 246 G N 1.665 110.367 108.800 -0.162 0.000 2.738 246 G HA2 -0.263 3.697 3.960 0.000 0.000 0.262 246 G HA3 -0.263 3.697 3.960 0.000 0.000 0.262 246 G C 0.108 174.906 174.900 -0.171 0.000 1.032 246 G CA 0.439 45.483 45.100 -0.092 0.000 1.278 246 G HN 0.323 nan 8.290 nan 0.000 0.537 247 Y N -0.183 120.137 120.300 0.034 0.000 2.457 247 Y HA 0.057 4.607 4.550 0.000 0.000 0.292 247 Y C 2.476 178.428 175.900 0.086 0.000 1.125 247 Y CA 1.262 59.392 58.100 0.050 0.000 1.254 247 Y CB 0.146 38.625 38.460 0.032 0.000 1.012 247 Y HN 0.688 nan 8.280 nan 0.000 0.555 248 E N 0.685 121.006 120.200 0.200 0.000 2.038 248 E HA -0.260 4.090 4.350 0.000 0.000 0.195 248 E C 2.397 179.111 176.600 0.189 0.000 1.000 248 E CA 1.161 57.675 56.400 0.191 0.000 0.803 248 E CB -0.136 29.642 29.700 0.129 0.000 0.750 248 E HN 0.424 nan 8.360 nan 0.000 0.448 249 A N 1.031 123.910 122.820 0.098 0.000 1.908 249 A HA -0.233 4.087 4.320 0.000 0.000 0.218 249 A C 2.228 179.844 177.584 0.054 0.000 1.181 249 A CA 1.979 54.048 52.037 0.053 0.000 0.627 249 A CB -0.609 18.394 19.000 0.004 0.000 0.818 249 A HN 0.320 nan 8.150 nan 0.000 0.445 250 M N -2.093 117.547 119.600 0.067 0.000 2.108 250 M HA -0.126 4.354 4.480 0.000 0.000 0.261 250 M C 2.137 178.509 176.300 0.119 0.000 1.066 250 M CA 1.938 57.282 55.300 0.075 0.000 1.107 250 M CB -0.451 32.206 32.600 0.094 0.000 1.356 250 M HN 0.589 nan 8.290 nan 0.000 0.406 251 F N 0.726 120.703 119.950 0.045 0.000 2.113 251 F HA -0.141 4.386 4.527 0.000 0.000 0.297 251 F C 2.015 177.831 175.800 0.026 0.000 1.103 251 F CA 1.366 59.390 58.000 0.041 0.000 1.248 251 F CB -0.580 38.450 39.000 0.049 0.000 0.999 251 F HN -0.207 nan 8.300 nan 0.000 0.475 252 V N 0.517 120.315 119.914 -0.194 0.000 2.255 252 V HA -0.332 3.788 4.120 0.000 0.000 0.247 252 V C 2.433 178.383 176.094 -0.241 0.000 1.051 252 V CA 2.281 64.410 62.300 -0.286 0.000 1.018 252 V CB -0.920 30.871 31.823 -0.053 0.000 0.641 252 V HN 0.384 nan 8.190 nan 0.000 0.445 253 Q N -0.007 119.718 119.800 -0.125 0.000 2.170 253 Q HA -0.173 4.167 4.340 0.000 0.000 0.203 253 Q C 1.549 177.486 176.000 -0.104 0.000 0.976 253 Q CA 1.751 57.499 55.803 -0.091 0.000 0.858 253 Q CB -0.261 28.448 28.738 -0.049 0.000 0.907 253 Q HN 0.626 nan 8.270 nan 0.000 0.433 254 D N -1.582 118.747 120.400 -0.119 0.000 2.369 254 D HA 0.101 4.741 4.640 0.000 0.000 0.211 254 D C 0.536 176.761 176.300 -0.125 0.000 1.077 254 D CA 0.236 54.185 54.000 -0.085 0.000 0.842 254 D CB 1.084 41.872 40.800 -0.020 0.000 0.947 254 D HN 0.139 nan 8.370 nan 0.000 0.509 255 V N -0.554 119.212 119.914 -0.247 0.000 3.193 255 V HA 0.011 4.131 4.120 0.000 0.000 0.237 255 V C 1.628 177.577 176.094 -0.242 0.000 1.447 255 V CA 0.047 62.189 62.300 -0.264 0.000 1.227 255 V CB 0.741 32.295 31.823 -0.449 0.000 1.040 255 V HN 0.006 nan 8.190 nan 0.000 0.458 256 L N 0.768 121.817 121.223 -0.291 0.000 2.168 256 L HA 0.359 4.699 4.340 0.000 0.000 0.203 256 L C 2.395 179.196 176.870 -0.115 0.000 1.078 256 L CA 2.195 56.927 54.840 -0.180 0.000 0.780 256 L CB -1.073 40.878 42.059 -0.180 0.000 0.939 256 L HN 0.316 nan 8.230 nan 0.000 0.451 257 A N -0.476 122.276 122.820 -0.114 0.000 1.878 257 A HA -0.045 4.275 4.320 0.000 0.000 0.215 257 A C 2.086 179.633 177.584 -0.062 0.000 1.310 257 A CA 0.898 52.891 52.037 -0.075 0.000 0.612 257 A CB -0.389 18.570 19.000 -0.067 0.000 0.989 257 A HN 0.382 nan 8.150 nan 0.000 0.472 258 E N -0.359 119.803 120.200 -0.062 0.000 2.318 258 E HA 0.058 4.408 4.350 0.000 0.000 0.193 258 E C -0.593 175.982 176.600 -0.041 0.000 0.998 258 E CA 0.308 56.681 56.400 -0.045 0.000 0.859 258 E CB 0.024 29.702 29.700 -0.037 0.000 0.812 258 E HN 0.606 nan 8.360 nan 0.000 0.492 259 E N 0.476 120.644 120.200 -0.053 0.000 2.269 259 E HA -0.220 4.130 4.350 0.000 0.000 0.223 259 E C 0.768 177.353 176.600 -0.025 0.000 1.244 259 E CA 0.338 56.713 56.400 -0.041 0.000 0.713 259 E CB -1.426 28.253 29.700 -0.034 0.000 1.178 259 E HN 0.361 nan 8.360 nan 0.000 0.370 260 S N -1.951 113.736 115.700 -0.022 0.000 2.436 260 S HA -0.080 4.390 4.470 0.000 0.000 0.228 260 S C 1.651 176.250 174.600 -0.002 0.000 1.014 260 S CA 1.262 59.455 58.200 -0.010 0.000 0.950 260 S CB 0.668 63.864 63.200 -0.008 0.000 0.784 260 S HN 0.350 nan 8.310 nan 0.000 0.504 261 T N -0.186 114.370 114.554 0.003 0.000 3.168 261 T HA 0.366 4.716 4.350 0.000 0.000 0.261 261 T C 0.043 174.750 174.700 0.012 0.000 0.931 261 T CA -0.345 61.761 62.100 0.010 0.000 0.949 261 T CB 0.361 69.241 68.868 0.020 0.000 1.229 261 T HN 0.224 nan 8.240 nan 0.000 0.504 262 R N 1.451 121.960 120.500 0.015 0.000 2.740 262 R HA 0.659 4.999 4.340 0.000 0.000 0.282 262 R C -0.920 175.381 176.300 0.002 0.000 0.969 262 R CA -0.828 55.284 56.100 0.020 0.000 0.918 262 R CB 1.805 32.138 30.300 0.054 0.000 1.175 262 R HN 0.286 nan 8.270 nan 0.000 0.464 263 R N 2.123 122.625 120.500 0.003 0.000 2.807 263 R HA 0.477 4.817 4.340 0.000 0.000 0.276 263 R C -0.823 175.481 176.300 0.006 0.000 0.979 263 R CA -0.969 55.125 56.100 -0.011 0.000 0.928 263 R CB 1.773 32.066 30.300 -0.012 0.000 1.191 263 R HN 0.427 nan 8.270 nan 0.000 0.471 264 M N 2.594 122.192 119.600 -0.003 0.000 2.264 264 M HA 0.387 4.867 4.480 0.000 0.000 0.352 264 M C -0.982 175.324 176.300 0.011 0.000 1.173 264 M CA -0.701 54.611 55.300 0.020 0.000 1.075 264 M CB 1.567 34.182 32.600 0.024 0.000 1.621 264 M HN 0.641 nan 8.290 nan 0.000 0.457 265 V N 1.632 121.556 119.914 0.017 0.000 2.925 265 V HA 0.613 4.733 4.120 0.000 0.000 0.311 265 V C -1.110 174.993 176.094 0.015 0.000 1.104 265 V CA -0.857 61.450 62.300 0.012 0.000 0.954 265 V CB 1.967 33.794 31.823 0.007 0.000 1.022 265 V HN 0.911 nan 8.190 nan 0.000 0.427 266 E N 2.366 122.573 120.200 0.012 0.000 2.146 266 E HA 0.658 5.008 4.350 0.000 0.000 0.282 266 E C -1.237 175.368 176.600 0.009 0.000 0.989 266 E CA -0.592 55.816 56.400 0.014 0.000 0.799 266 E CB 2.171 31.879 29.700 0.014 0.000 1.088 266 E HN 0.614 nan 8.360 nan 0.000 0.397 267 V N 5.121 125.039 119.914 0.007 0.000 2.525 267 V HA 0.317 4.437 4.120 0.000 0.000 0.299 267 V C -2.434 173.653 176.094 -0.012 0.000 1.034 267 V CA -2.096 60.201 62.300 -0.005 0.000 0.863 267 V CB 1.916 33.733 31.823 -0.011 0.000 0.999 267 V HN 0.577 nan 8.190 nan 0.000 0.423 268 P HA 0.450 nan 4.420 nan 0.000 0.292 268 P C -0.462 176.812 177.300 -0.044 0.000 1.287 268 P CA -0.379 62.711 63.100 -0.016 0.000 0.800 268 P CB 0.740 32.436 31.700 -0.007 0.000 0.945 269 I N 5.838 126.372 120.570 -0.060 0.000 2.505 269 I HA 0.125 4.296 4.170 0.000 0.000 0.287 269 I C -1.792 174.290 176.117 -0.057 0.000 1.104 269 I CA -1.609 59.632 61.300 -0.099 0.000 1.387 269 I CB -0.086 37.831 38.000 -0.137 0.000 1.404 269 I HN 0.214 nan 8.210 nan 0.000 0.528 270 P HA 0.060 nan 4.420 nan 0.000 0.274 270 P C 0.337 177.618 177.300 -0.032 0.000 1.256 270 P CA -0.417 62.661 63.100 -0.037 0.000 0.795 270 P CB 0.624 32.302 31.700 -0.037 0.000 1.038 271 E N -0.212 119.976 120.200 -0.020 0.000 2.516 271 E HA -0.037 4.313 4.350 0.000 0.000 0.199 271 E C 1.605 178.194 176.600 -0.019 0.000 1.069 271 E CA 0.511 56.902 56.400 -0.015 0.000 0.876 271 E CB -0.662 29.033 29.700 -0.008 0.000 0.843 271 E HN 0.589 nan 8.360 nan 0.000 0.530 272 G N -0.358 108.426 108.800 -0.026 0.000 2.529 272 G HA2 -0.137 3.823 3.960 0.000 0.000 0.167 272 G HA3 -0.137 3.823 3.960 0.000 0.000 0.167 272 G C 0.820 175.700 174.900 -0.034 0.000 1.615 272 G CA 0.911 45.994 45.100 -0.029 0.000 0.885 272 G HN 0.323 nan 8.290 nan 0.000 0.394 273 S N -2.496 113.174 115.700 -0.050 0.000 5.850 273 S HA 0.189 4.659 4.470 0.000 0.000 0.129 273 S C 1.358 175.903 174.600 -0.092 0.000 1.325 273 S CA 0.452 58.620 58.200 -0.053 0.000 1.100 273 S CB -0.504 62.674 63.200 -0.037 0.000 1.972 273 S HN 0.498 nan 8.310 nan 0.000 0.645 274 K N 0.618 120.959 120.400 -0.099 0.000 3.074 274 K HA -0.291 4.029 4.320 0.000 0.000 0.194 274 K C 1.115 177.623 176.600 -0.152 0.000 0.817 274 K CA 2.309 58.514 56.287 -0.137 0.000 0.879 274 K CB -0.826 31.548 32.500 -0.210 0.000 1.612 274 K HN 0.381 nan 8.250 nan 0.000 0.587 275 L N 0.686 121.791 121.223 -0.196 0.000 2.607 275 L HA 0.091 4.431 4.340 0.000 0.000 0.228 275 L C 0.363 177.239 176.870 0.010 0.000 1.123 275 L CA -0.316 54.444 54.840 -0.133 0.000 0.890 275 L CB 0.216 42.081 42.059 -0.323 0.000 1.103 275 L HN 0.123 nan 8.230 nan 0.000 0.468 276 E N 1.334 121.525 120.200 -0.015 0.000 2.606 276 E HA 0.016 4.366 4.350 0.000 0.000 0.248 276 E C 1.161 177.787 176.600 0.043 0.000 1.005 276 E CA 1.089 57.503 56.400 0.024 0.000 0.946 276 E CB 0.608 30.306 29.700 -0.003 0.000 0.928 276 E HN 0.422 nan 8.360 nan 0.000 0.494 277 G N 2.652 111.491 108.800 0.064 0.000 2.284 277 G HA2 -0.316 3.644 3.960 0.000 0.000 0.247 277 G HA3 -0.316 3.644 3.960 0.000 0.000 0.247 277 G C 0.481 175.404 174.900 0.038 0.000 1.012 277 G CA 0.196 45.312 45.100 0.028 0.000 0.618 277 G HN 0.477 nan 8.290 nan 0.000 0.521 278 V N 2.755 122.730 119.914 0.101 0.000 2.655 278 V HA 0.455 4.575 4.120 0.000 0.000 0.300 278 V C 1.356 177.516 176.094 0.110 0.000 1.044 278 V CA 0.349 62.722 62.300 0.122 0.000 1.095 278 V CB 1.307 33.226 31.823 0.159 0.000 0.952 278 V HN 1.065 nan 8.190 nan 0.000 0.485 279 S N 3.692 119.411 115.700 0.032 0.000 2.603 279 S HA 0.237 4.707 4.470 0.000 0.000 0.268 279 S C 1.221 175.820 174.600 -0.002 0.000 1.317 279 S CA -0.122 58.046 58.200 -0.053 0.000 1.012 279 S CB 1.533 64.717 63.200 -0.027 0.000 0.926 279 S HN 1.121 nan 8.310 nan 0.000 0.539 280 V N 0.613 120.471 119.914 -0.093 0.000 2.626 280 V HA -0.068 4.052 4.120 0.000 0.000 0.252 280 V C 1.927 178.090 176.094 0.114 0.000 1.067 280 V CA 1.626 63.951 62.300 0.041 0.000 1.081 280 V CB -1.143 30.672 31.823 -0.014 0.000 0.686 280 V HN 0.790 nan 8.190 nan 0.000 0.468 281 L N 1.396 122.658 121.223 0.064 0.000 2.017 281 L HA -0.058 4.282 4.340 0.000 0.000 0.208 281 L C 2.107 179.030 176.870 0.087 0.000 1.073 281 L CA 2.404 57.283 54.840 0.065 0.000 0.745 281 L CB -1.132 40.950 42.059 0.037 0.000 0.894 281 L HN 0.312 nan 8.230 nan 0.000 0.432 282 D N -0.605 119.851 120.400 0.093 0.000 2.317 282 D HA 0.016 4.656 4.640 0.000 0.000 0.211 282 D C 2.088 178.487 176.300 0.165 0.000 0.966 282 D CA 1.042 55.107 54.000 0.107 0.000 0.876 282 D CB 0.163 41.015 40.800 0.086 0.000 0.927 282 D HN 0.495 nan 8.370 nan 0.000 0.519 283 A N 0.416 123.371 122.820 0.225 0.000 1.970 283 A HA -0.103 4.217 4.320 0.000 0.000 0.216 283 A C 0.910 178.679 177.584 0.308 0.000 1.170 283 A CA 0.727 52.955 52.037 0.318 0.000 0.645 283 A CB -0.029 19.251 19.000 0.466 0.000 0.816 283 A HN 0.067 nan 8.150 nan 0.000 0.447 284 D N -1.067 119.463 120.400 0.217 0.000 2.702 284 D HA -0.182 4.458 4.640 0.000 0.000 0.233 284 D C 0.707 177.107 176.300 0.167 0.000 1.164 284 D CA 0.787 54.880 54.000 0.155 0.000 0.638 284 D CB -1.447 39.413 40.800 0.099 0.000 1.041 284 D HN 0.558 nan 8.370 nan 0.000 0.422 285 I N -0.436 120.273 120.570 0.232 0.000 2.127 285 I HA -0.330 3.840 4.170 0.000 0.000 0.241 285 I C 2.434 178.646 176.117 0.159 0.000 1.075 285 I CA 1.252 62.684 61.300 0.221 0.000 1.334 285 I CB -0.413 37.728 38.000 0.234 0.000 1.040 285 I HN 0.359 nan 8.210 nan 0.000 0.405 286 H N 1.493 120.603 119.070 0.066 0.000 2.265 286 H HA -0.257 4.299 4.556 0.000 0.000 0.293 286 H C 1.594 176.926 175.328 0.007 0.000 1.089 286 H CA 2.439 58.508 56.048 0.034 0.000 1.244 286 H CB -0.348 29.432 29.762 0.031 0.000 1.355 286 H HN 0.292 nan 8.280 nan 0.000 0.485 287 D N -0.695 119.861 120.400 0.260 0.000 2.312 287 D HA -0.041 4.599 4.640 0.000 0.000 0.211 287 D C 2.375 178.694 176.300 0.032 0.000 0.964 287 D CA 0.499 54.579 54.000 0.134 0.000 0.877 287 D CB 0.215 41.034 40.800 0.032 0.000 0.924 287 D HN 0.197 nan 8.370 nan 0.000 0.515 288 V N -0.424 119.473 119.914 -0.028 0.000 2.599 288 V HA -0.081 4.039 4.120 0.000 0.000 0.245 288 V C 2.127 178.126 176.094 -0.159 0.000 1.046 288 V CA 1.494 63.685 62.300 -0.181 0.000 1.065 288 V CB 0.077 31.628 31.823 -0.454 0.000 0.703 288 V HN 0.191 nan 8.190 nan 0.000 0.464 289 T N -1.174 113.332 114.554 -0.080 0.000 3.004 289 T HA 0.290 4.640 4.350 0.000 0.000 0.243 289 T C 1.503 176.178 174.700 -0.042 0.000 1.020 289 T CA 1.249 63.318 62.100 -0.051 0.000 1.145 289 T CB 0.442 69.308 68.868 -0.004 0.000 0.876 289 T HN 0.661 nan 8.240 nan 0.000 0.449 290 G N 0.768 109.539 108.800 -0.049 0.000 2.195 290 G HA2 -0.209 3.751 3.960 0.000 0.000 0.224 290 G HA3 -0.209 3.751 3.960 0.000 0.000 0.224 290 G C 0.187 174.951 174.900 -0.227 0.000 0.990 290 G CA -0.080 44.965 45.100 -0.092 0.000 0.639 290 G HN 0.517 nan 8.290 nan 0.000 0.514 291 V N 2.720 122.521 119.914 -0.189 0.000 2.432 291 V HA 0.438 4.558 4.120 0.000 0.000 0.271 291 V C 1.104 177.041 176.094 -0.262 0.000 1.046 291 V CA -0.510 61.687 62.300 -0.173 0.000 0.945 291 V CB 1.241 33.028 31.823 -0.060 0.000 0.992 291 V HN 0.328 nan 8.190 nan 0.000 0.471 292 I N 6.194 126.601 120.570 -0.271 0.000 2.598 292 I HA 0.140 4.310 4.170 0.000 0.000 0.284 292 I C 0.156 176.263 176.117 -0.017 0.000 1.140 292 I CA 0.353 61.565 61.300 -0.147 0.000 1.420 292 I CB 0.487 38.447 38.000 -0.066 0.000 1.387 292 I HN 0.436 nan 8.210 nan 0.000 0.553 293 I N 7.275 127.871 120.570 0.044 0.000 2.371 293 I HA 0.093 4.263 4.170 0.000 0.000 0.290 293 I C 0.720 176.865 176.117 0.047 0.000 1.028 293 I CA 0.025 61.361 61.300 0.060 0.000 1.345 293 I CB 1.301 39.361 38.000 0.099 0.000 1.407 293 I HN 0.567 nan 8.210 nan 0.000 0.501 294 I N 4.441 125.034 120.570 0.038 0.000 3.081 294 I HA 0.306 4.476 4.170 0.000 0.000 0.274 294 I C 1.112 177.236 176.117 0.011 0.000 1.178 294 I CA 0.346 61.663 61.300 0.028 0.000 1.460 294 I CB -0.076 37.949 38.000 0.041 0.000 1.137 294 I HN 0.678 nan 8.210 nan 0.000 0.443 295 G N -0.582 108.225 108.800 0.011 0.000 2.506 295 G HA2 0.578 4.538 3.960 0.000 0.000 0.292 295 G HA3 0.578 4.538 3.960 0.000 0.000 0.292 295 G C -1.962 172.933 174.900 -0.008 0.000 1.425 295 G CA -0.473 44.616 45.100 -0.020 0.000 0.788 295 G HN -0.258 nan 8.290 nan 0.000 0.490 296 V N 0.055 119.933 119.914 -0.060 0.000 2.487 296 V HA 0.768 4.888 4.120 0.000 0.000 0.298 296 V C 0.685 176.784 176.094 0.007 0.000 1.028 296 V CA -0.171 62.125 62.300 -0.008 0.000 0.860 296 V CB 1.585 33.369 31.823 -0.065 0.000 0.991 296 V HN 1.216 nan 8.190 nan 0.000 0.427 297 G N 3.430 112.263 108.800 0.056 0.000 2.322 297 G HA2 0.646 4.606 3.960 0.000 0.000 0.309 297 G HA3 0.646 4.606 3.960 0.000 0.000 0.309 297 G C -0.504 174.447 174.900 0.086 0.000 1.121 297 G CA -0.561 44.571 45.100 0.054 0.000 0.886 297 G HN 0.658 nan 8.290 nan 0.000 0.447 298 R N 2.704 123.254 120.500 0.083 0.000 2.507 298 R HA 0.471 4.811 4.340 0.000 0.000 0.298 298 R C 0.476 176.813 176.300 0.061 0.000 1.087 298 R CA -0.262 55.892 56.100 0.091 0.000 0.917 298 R CB 0.732 31.112 30.300 0.134 0.000 1.173 298 R HN 1.008 nan 8.270 nan 0.000 0.472 299 G N 4.140 112.968 108.800 0.047 0.000 2.491 299 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 299 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 299 G C 0.003 174.920 174.900 0.029 0.000 0.174 299 G CA 1.003 46.123 45.100 0.033 0.000 1.114 299 G HN 1.038 nan 8.290 nan 0.000 0.515 300 D N 0.132 120.546 120.400 0.023 0.000 2.202 300 D HA -0.149 4.491 4.640 0.000 0.000 0.165 300 D C 0.513 176.824 176.300 0.018 0.000 1.170 300 D CA 2.179 56.189 54.000 0.018 0.000 1.110 300 D CB -0.854 39.956 40.800 0.015 0.000 1.160 300 D HN 0.871 nan 8.370 nan 0.000 0.496 301 E N -0.460 119.755 120.200 0.025 0.000 2.275 301 E HA 0.535 4.886 4.350 0.000 0.000 0.270 301 E C -1.449 175.163 176.600 0.020 0.000 0.882 301 E CA -0.896 55.516 56.400 0.021 0.000 0.758 301 E CB 2.201 31.914 29.700 0.021 0.000 1.195 301 E HN 0.074 nan 8.360 nan 0.000 0.419 302 L N 5.010 126.238 121.223 0.009 0.000 2.265 302 L HA 0.487 4.827 4.340 0.000 0.000 0.288 302 L C -1.270 175.587 176.870 -0.022 0.000 1.058 302 L CA -0.033 54.805 54.840 -0.002 0.000 0.809 302 L CB 0.636 42.697 42.059 0.003 0.000 1.179 302 L HN 0.527 nan 8.230 nan 0.000 0.429 303 I N 6.639 127.174 120.570 -0.059 0.000 2.297 303 I HA 0.309 4.479 4.170 0.000 0.000 0.291 303 I C -0.196 175.858 176.117 -0.105 0.000 1.033 303 I CA -0.020 61.220 61.300 -0.099 0.000 1.253 303 I CB 0.851 38.738 38.000 -0.187 0.000 1.396 303 I HN 0.502 nan 8.210 nan 0.000 0.476 304 I N 6.025 126.556 120.570 -0.065 0.000 2.365 304 I HA 0.163 4.333 4.170 0.000 0.000 0.291 304 I C 0.258 176.341 176.117 -0.057 0.000 1.004 304 I CA -0.101 61.171 61.300 -0.047 0.000 1.311 304 I CB 0.717 38.706 38.000 -0.019 0.000 1.401 304 I HN 0.634 nan 8.210 nan 0.000 0.491 305 D N 5.074 125.443 120.400 -0.051 0.000 2.718 305 D HA -0.107 4.533 4.640 0.000 0.000 0.242 305 D C -2.150 174.105 176.300 -0.075 0.000 1.123 305 D CA -0.111 53.863 54.000 -0.044 0.000 0.690 305 D CB -0.291 40.493 40.800 -0.026 0.000 1.059 305 D HN 0.220 nan 8.370 nan 0.000 0.429 306 P HA 0.226 nan 4.420 nan 0.000 0.268 306 P C -2.333 174.906 177.300 -0.103 0.000 1.205 306 P CA -0.830 62.140 63.100 -0.217 0.000 0.771 306 P CB 0.081 31.498 31.700 -0.472 0.000 0.858 307 P HA 0.161 nan 4.420 nan 0.000 0.268 307 P C 1.135 178.444 177.300 0.015 0.000 1.208 307 P CA -0.144 62.956 63.100 0.000 0.000 0.777 307 P CB 0.431 32.148 31.700 0.027 0.000 0.875 308 R N 1.370 121.877 120.500 0.012 0.000 2.154 308 R HA -0.173 4.168 4.340 0.000 0.000 0.248 308 R C 1.502 177.810 176.300 0.014 0.000 1.155 308 R CA 2.081 58.190 56.100 0.015 0.000 0.979 308 R CB -0.463 29.845 30.300 0.013 0.000 0.869 308 R HN 0.641 nan 8.270 nan 0.000 0.452 309 D N -1.443 118.968 120.400 0.019 0.000 2.271 309 D HA -0.155 4.486 4.640 0.000 0.000 0.206 309 D C 0.335 176.630 176.300 -0.009 0.000 0.967 309 D CA -0.131 53.871 54.000 0.003 0.000 0.867 309 D CB -0.694 40.107 40.800 0.001 0.000 0.960 309 D HN 0.206 nan 8.370 nan 0.000 0.509 310 Y N 3.176 123.405 120.300 -0.119 0.000 2.895 310 Y HA -0.009 4.541 4.550 0.000 0.000 0.334 310 Y C 0.363 176.100 175.900 -0.272 0.000 1.261 310 Y CA 0.079 58.078 58.100 -0.167 0.000 1.560 310 Y CB 0.430 38.786 38.460 -0.173 0.000 1.253 310 Y HN -0.045 nan 8.280 nan 0.000 0.582 311 S N 5.531 120.801 115.700 -0.716 0.000 2.600 311 S HA 0.623 5.093 4.470 0.000 0.000 0.300 311 S C -0.958 173.285 174.600 -0.594 0.000 1.087 311 S CA -1.038 56.838 58.200 -0.540 0.000 0.965 311 S CB 1.245 64.289 63.200 -0.260 0.000 1.089 311 S HN 0.556 nan 8.310 nan 0.000 0.496 312 F N 1.638 121.528 119.950 -0.099 0.000 2.371 312 F HA 0.606 5.133 4.527 0.000 0.000 0.329 312 F C 1.277 177.042 175.800 -0.059 0.000 1.107 312 F CA -0.632 57.353 58.000 -0.025 0.000 1.137 312 F CB 1.147 40.162 39.000 0.025 0.000 1.214 312 F HN 0.614 nan 8.300 nan 0.000 0.536 313 R N 1.280 121.909 120.500 0.214 0.000 2.774 313 R HA 0.768 5.108 4.340 0.000 0.000 0.272 313 R C -1.517 174.832 176.300 0.082 0.000 1.000 313 R CA -1.323 54.837 56.100 0.099 0.000 0.906 313 R CB 1.205 31.527 30.300 0.038 0.000 1.227 313 R HN 0.644 nan 8.270 nan 0.000 0.468 314 A N 0.482 123.323 122.820 0.036 0.000 2.548 314 A HA 0.428 4.748 4.320 0.000 0.000 0.247 314 A C 1.317 178.917 177.584 0.027 0.000 1.067 314 A CA 1.211 53.257 52.037 0.015 0.000 0.757 314 A CB -0.624 18.378 19.000 0.002 0.000 0.996 314 A HN 1.310 nan 8.150 nan 0.000 0.504 315 G N 2.147 110.962 108.800 0.025 0.000 2.339 315 G HA2 -0.171 3.789 3.960 0.000 0.000 0.209 315 G HA3 -0.171 3.789 3.960 0.000 0.000 0.209 315 G C -0.046 174.885 174.900 0.051 0.000 1.015 315 G CA 0.096 45.215 45.100 0.032 0.000 0.635 315 G HN 0.775 nan 8.290 nan 0.000 0.499 316 D N 1.807 122.257 120.400 0.083 0.000 2.488 316 D HA 0.367 5.007 4.640 0.000 0.000 0.238 316 D C 0.787 177.140 176.300 0.088 0.000 1.138 316 D CA 0.323 54.400 54.000 0.128 0.000 0.873 316 D CB 0.780 41.729 40.800 0.248 0.000 1.183 316 D HN 0.222 nan 8.370 nan 0.000 0.458 317 I N 3.180 123.800 120.570 0.084 0.000 2.331 317 I HA 0.244 4.414 4.170 0.000 0.000 0.292 317 I C 0.628 176.786 176.117 0.069 0.000 0.998 317 I CA -0.544 60.789 61.300 0.054 0.000 1.267 317 I CB 0.785 38.809 38.000 0.040 0.000 1.386 317 I HN 0.151 nan 8.210 nan 0.000 0.476 318 I N 6.569 127.166 120.570 0.045 0.000 2.342 318 I HA 0.143 4.313 4.170 0.000 0.000 0.291 318 I C -0.117 176.024 176.117 0.040 0.000 1.010 318 I CA -0.589 60.745 61.300 0.056 0.000 1.308 318 I CB 1.279 39.294 38.000 0.024 0.000 1.400 318 I HN 0.315 nan 8.210 nan 0.000 0.488 319 L N 7.453 128.702 121.223 0.045 0.000 2.259 319 L HA 0.651 4.991 4.340 0.000 0.000 0.288 319 L C 0.210 177.104 176.870 0.039 0.000 1.051 319 L CA 0.373 55.235 54.840 0.037 0.000 0.824 319 L CB 0.429 42.508 42.059 0.034 0.000 1.206 319 L HN 0.622 nan 8.230 nan 0.000 0.429 320 G N 4.922 113.742 108.800 0.034 0.000 2.685 320 G HA2 0.727 4.687 3.960 0.000 0.000 0.298 320 G HA3 0.727 4.687 3.960 0.000 0.000 0.298 320 G C -1.274 173.649 174.900 0.037 0.000 1.277 320 G CA -0.620 44.498 45.100 0.030 0.000 0.986 320 G HN 0.474 nan 8.290 nan 0.000 0.487 321 I N 0.192 120.779 120.570 0.029 0.000 2.499 321 I HA 0.666 4.836 4.170 0.000 0.000 0.288 321 I C 0.278 176.399 176.117 0.007 0.000 1.048 321 I CA -0.392 60.936 61.300 0.047 0.000 1.062 321 I CB 2.323 40.385 38.000 0.104 0.000 1.238 321 I HN 0.831 nan 8.210 nan 0.000 0.426 322 G N 4.618 113.424 108.800 0.010 0.000 2.559 322 G HA2 0.405 4.365 3.960 0.000 0.000 0.291 322 G HA3 0.405 4.365 3.960 0.000 0.000 0.291 322 G C -1.659 173.242 174.900 0.002 0.000 1.424 322 G CA -0.865 44.230 45.100 -0.009 0.000 0.786 322 G HN 0.394 nan 8.290 nan 0.000 0.485 323 K N 1.109 121.507 120.400 -0.003 0.000 2.219 323 K HA 0.243 4.564 4.320 0.000 0.000 0.258 323 K C -1.393 175.206 176.600 -0.001 0.000 1.008 323 K CA -1.387 54.901 56.287 0.001 0.000 0.928 323 K CB 1.527 34.028 32.500 0.001 0.000 0.983 323 K HN 0.127 nan 8.250 nan 0.000 0.484 324 P HA -0.230 nan 4.420 nan 0.000 0.216 324 P C 0.303 177.602 177.300 -0.000 0.000 1.154 324 P CA 1.677 64.777 63.100 -0.000 0.000 0.865 324 P CB 0.207 31.907 31.700 0.000 0.000 0.789 325 E N 0.133 120.333 120.200 -0.001 0.000 2.107 325 E HA -0.142 4.208 4.350 0.000 0.000 0.191 325 E C 2.072 178.670 176.600 -0.003 0.000 0.982 325 E CA 0.943 57.342 56.400 -0.001 0.000 0.809 325 E CB -0.701 28.998 29.700 -0.002 0.000 0.756 325 E HN 0.432 nan 8.360 nan 0.000 0.459 326 E N 0.367 120.563 120.200 -0.007 0.000 2.072 326 E HA -0.160 4.190 4.350 0.000 0.000 0.191 326 E C 1.958 178.554 176.600 -0.006 0.000 0.985 326 E CA 0.778 57.170 56.400 -0.013 0.000 0.801 326 E CB -0.122 29.563 29.700 -0.025 0.000 0.750 326 E HN 0.172 nan 8.360 nan 0.000 0.452 327 I N 1.491 122.059 120.570 -0.003 0.000 2.264 327 I HA -0.249 3.921 4.170 0.000 0.000 0.248 327 I C 2.242 178.364 176.117 0.008 0.000 1.111 327 I CA 1.223 62.524 61.300 0.003 0.000 1.382 327 I CB -0.104 37.897 38.000 0.002 0.000 1.060 327 I HN -0.015 nan 8.210 nan 0.000 0.418 328 E N 0.353 120.557 120.200 0.007 0.000 2.110 328 E HA -0.173 4.177 4.350 0.000 0.000 0.193 328 E C 2.385 178.996 176.600 0.019 0.000 0.988 328 E CA 1.018 57.424 56.400 0.011 0.000 0.804 328 E CB -0.213 29.491 29.700 0.007 0.000 0.745 328 E HN 0.486 nan 8.360 nan 0.000 0.458 329 R N 0.210 120.720 120.500 0.017 0.000 2.075 329 R HA -0.012 4.328 4.340 0.000 0.000 0.232 329 R C 2.432 178.773 176.300 0.067 0.000 1.126 329 R CA 0.603 56.718 56.100 0.025 0.000 0.963 329 R CB -0.395 29.902 30.300 -0.006 0.000 0.858 329 R HN 0.152 nan 8.270 nan 0.000 0.435 330 L N 1.554 122.812 121.223 0.059 0.000 2.017 330 L HA -0.188 4.152 4.340 0.000 0.000 0.208 330 L C 1.994 178.904 176.870 0.067 0.000 1.073 330 L CA 1.910 56.805 54.840 0.091 0.000 0.745 330 L CB -0.434 41.653 42.059 0.047 0.000 0.894 330 L HN 0.018 nan 8.230 nan 0.000 0.432 331 K N 0.527 120.947 120.400 0.034 0.000 2.032 331 K HA -0.213 4.107 4.320 0.000 0.000 0.209 331 K C 2.026 178.637 176.600 0.018 0.000 1.048 331 K CA 1.925 58.219 56.287 0.012 0.000 0.927 331 K CB -0.315 32.191 32.500 0.008 0.000 0.712 331 K HN 0.428 nan 8.250 nan 0.000 0.441 332 N N -0.851 117.875 118.700 0.044 0.000 2.039 332 N HA -0.223 4.517 4.740 0.000 0.000 0.193 332 N C 0.227 175.785 175.510 0.081 0.000 1.044 332 N CA 0.928 54.011 53.050 0.054 0.000 0.847 332 N CB -0.112 38.412 38.487 0.062 0.000 1.030 332 N HN 0.200 nan 8.380 nan 0.000 0.422 333 Y N 2.004 122.288 120.300 -0.027 0.000 2.603 333 Y HA 0.156 4.706 4.550 0.000 0.000 0.341 333 Y C 0.704 176.571 175.900 -0.054 0.000 1.272 333 Y CA 0.164 58.246 58.100 -0.030 0.000 1.891 333 Y CB -0.756 37.691 38.460 -0.021 0.000 1.910 333 Y HN 0.191 nan 8.280 nan 0.000 0.432 334 I N -1.466 118.972 120.570 -0.219 0.000 4.944 334 I HA 0.186 4.356 4.170 0.000 0.000 0.397 334 I C 0.182 176.184 176.117 -0.191 0.000 1.068 334 I CA 0.091 61.218 61.300 -0.288 0.000 1.481 334 I CB -0.353 37.513 38.000 -0.223 0.000 2.322 334 I HN 0.266 nan 8.210 nan 0.000 0.736 335 S N 1.420 117.047 115.700 -0.122 0.000 3.081 335 S HA 0.936 5.406 4.470 0.000 0.000 0.316 335 S C 0.323 174.891 174.600 -0.053 0.000 1.089 335 S CA -0.106 58.048 58.200 -0.077 0.000 0.897 335 S CB 1.535 64.704 63.200 -0.051 0.000 1.358 335 S HN 1.707 nan 8.310 nan 0.000 0.678 336 A N 0.000 122.801 122.820 -0.032 0.000 2.254 336 A HA 0.000 4.320 4.320 0.000 0.000 0.244 336 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 336 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486