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_F 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 0.000 174.681 174.600 0.135 0.000 1.055 115 S CA 0.000 58.285 58.200 0.142 0.000 1.107 115 S CB 0.000 63.315 63.200 0.191 0.000 0.593 116 R N 0.519 121.111 120.500 0.153 0.000 2.334 116 R HA 0.216 4.556 4.340 0.000 0.000 0.216 116 R C 0.182 176.560 176.300 0.130 0.000 0.905 116 R CA 0.288 56.451 56.100 0.105 0.000 1.064 116 R CB -0.385 29.961 30.300 0.077 0.000 1.046 116 R HN 0.784 nan 8.270 nan 0.000 0.508 117 H N -1.776 117.344 119.070 0.084 0.000 2.629 117 H HA 0.412 4.968 4.556 0.000 0.000 0.357 117 H C -0.549 174.852 175.328 0.122 0.000 1.121 117 H CA -0.775 55.347 56.048 0.124 0.000 1.406 117 H CB 1.057 30.976 29.762 0.262 0.000 1.456 117 H HN -0.290 nan 8.280 nan 0.000 0.579 118 V N 4.108 124.049 119.914 0.045 0.000 2.604 118 V HA 0.275 4.395 4.120 0.000 0.000 0.305 118 V C -0.549 175.612 176.094 0.111 0.000 1.043 118 V CA -0.941 61.355 62.300 -0.007 0.000 0.888 118 V CB 1.908 33.739 31.823 0.014 0.000 0.995 118 V HN 0.735 nan 8.190 nan 0.000 0.429 119 V N 6.125 126.083 119.914 0.074 0.000 2.417 119 V HA 0.520 4.640 4.120 0.000 0.000 0.291 119 V C -0.239 175.920 176.094 0.108 0.000 1.024 119 V CA -0.428 61.959 62.300 0.145 0.000 0.861 119 V CB 1.661 33.551 31.823 0.112 0.000 0.985 119 V HN 0.660 nan 8.190 nan 0.000 0.436 120 I N 4.081 124.737 120.570 0.144 0.000 2.330 120 I HA 0.354 4.524 4.170 0.000 0.000 0.289 120 I C -0.309 175.897 176.117 0.148 0.000 1.001 120 I CA -0.125 61.261 61.300 0.143 0.000 1.193 120 I CB 1.285 39.403 38.000 0.196 0.000 1.345 120 I HN 0.552 nan 8.210 nan 0.000 0.461 121 C N 5.871 125.238 119.300 0.112 0.000 2.285 121 C HA 0.809 5.269 4.460 0.000 0.000 0.335 121 C C 0.846 175.917 174.990 0.135 0.000 1.267 121 C CA -0.275 58.805 59.018 0.104 0.000 1.762 121 C CB -0.541 27.234 27.740 0.059 0.000 2.365 121 C HN 1.086 nan 8.230 nan 0.000 0.527 122 G N 2.792 111.701 108.800 0.181 0.000 2.712 122 G HA2 0.017 3.977 3.960 0.000 0.000 0.683 122 G HA3 0.017 3.977 3.960 0.000 0.000 0.683 122 G C -1.156 173.956 174.900 0.355 0.000 1.320 122 G CA -0.282 44.950 45.100 0.221 0.000 0.847 122 G HN 1.081 nan 8.290 nan 0.000 0.553 123 W N 1.400 122.750 121.300 0.083 0.000 3.544 123 W HA 0.570 5.230 4.660 0.000 0.000 0.326 123 W C -0.054 176.499 176.519 0.057 0.000 1.137 123 W CA 0.126 57.516 57.345 0.075 0.000 1.252 123 W CB 1.637 31.152 29.460 0.092 0.000 1.302 123 W HN 1.695 nan 8.180 nan 0.000 0.467 124 S N 1.982 117.343 115.700 -0.565 0.000 2.752 124 S HA 0.237 4.707 4.470 0.000 0.000 0.284 124 S C 0.245 174.496 174.600 -0.581 0.000 1.189 124 S CA -0.442 57.509 58.200 -0.415 0.000 0.835 124 S CB 2.283 65.385 63.200 -0.163 0.000 1.192 124 S HN 0.463 nan 8.310 nan 0.000 0.506 125 E N 1.245 121.244 120.200 -0.335 0.000 2.110 125 E HA -0.033 4.317 4.350 0.000 0.000 0.193 125 E C 1.869 178.296 176.600 -0.288 0.000 0.988 125 E CA 1.957 58.181 56.400 -0.293 0.000 0.804 125 E CB -0.614 28.982 29.700 -0.174 0.000 0.745 125 E HN 0.518 nan 8.360 nan 0.000 0.458 126 S N -0.639 114.917 115.700 -0.240 0.000 2.369 126 S HA -0.253 4.217 4.470 0.000 0.000 0.225 126 S C 2.034 176.497 174.600 -0.228 0.000 1.043 126 S CA 2.318 60.401 58.200 -0.194 0.000 1.074 126 S CB -0.853 62.262 63.200 -0.141 0.000 0.962 126 S HN 0.725 nan 8.310 nan 0.000 0.433 127 T N 0.261 114.620 114.554 -0.324 0.000 2.995 127 T HA 0.134 4.484 4.350 0.000 0.000 0.269 127 T C 1.733 176.185 174.700 -0.414 0.000 1.091 127 T CA 0.562 62.482 62.100 -0.300 0.000 1.128 127 T CB -0.337 68.393 68.868 -0.231 0.000 0.891 127 T HN 0.246 nan 8.240 nan 0.000 0.492 128 L N 0.366 121.199 121.223 -0.651 0.000 2.005 128 L HA -0.044 4.296 4.340 0.000 0.000 0.207 128 L C 3.068 179.837 176.870 -0.167 0.000 1.072 128 L CA 1.626 56.195 54.840 -0.452 0.000 0.744 128 L CB -0.314 41.488 42.059 -0.428 0.000 0.895 128 L HN 0.215 nan 8.230 nan 0.000 0.433 129 E N -0.619 119.483 120.200 -0.163 0.000 2.085 129 E HA -0.292 4.058 4.350 0.000 0.000 0.194 129 E C 2.178 178.739 176.600 -0.065 0.000 0.994 129 E CA 1.514 57.858 56.400 -0.094 0.000 0.801 129 E CB -0.684 28.958 29.700 -0.097 0.000 0.743 129 E HN 0.607 nan 8.360 nan 0.000 0.453 130 C N 0.979 120.233 119.300 -0.075 0.000 2.398 130 C HA -0.154 4.307 4.460 0.000 0.000 0.276 130 C C 2.806 177.791 174.990 -0.008 0.000 1.222 130 C CA 0.861 59.855 59.018 -0.040 0.000 1.746 130 C CB -1.263 26.452 27.740 -0.041 0.000 2.039 130 C HN 0.424 nan 8.230 nan 0.000 0.470 131 L N 0.102 121.332 121.223 0.011 0.000 2.083 131 L HA -0.135 4.205 4.340 0.000 0.000 0.209 131 L C 2.872 179.766 176.870 0.040 0.000 1.083 131 L CA 1.560 56.435 54.840 0.059 0.000 0.752 131 L CB -0.474 41.674 42.059 0.148 0.000 0.899 131 L HN 0.315 nan 8.230 nan 0.000 0.433 132 R N 0.012 120.526 120.500 0.022 0.000 2.091 132 R HA -0.228 4.112 4.340 0.000 0.000 0.238 132 R C 1.933 178.237 176.300 0.006 0.000 1.136 132 R CA 1.335 57.444 56.100 0.014 0.000 0.959 132 R CB -0.306 29.995 30.300 0.001 0.000 0.856 132 R HN 0.197 nan 8.270 nan 0.000 0.437 133 E N -0.494 119.706 120.200 -0.000 0.000 2.515 133 E HA 0.041 4.391 4.350 0.000 0.000 0.201 133 E C -0.332 176.270 176.600 0.003 0.000 1.071 133 E CA 0.457 56.856 56.400 -0.002 0.000 0.880 133 E CB 0.155 29.850 29.700 -0.009 0.000 0.828 133 E HN 0.184 nan 8.360 nan 0.000 0.540 134 L N -1.068 120.160 121.223 0.009 0.000 2.279 134 L HA 0.459 4.799 4.340 0.000 0.000 0.262 134 L C 1.273 178.147 176.870 0.007 0.000 1.019 134 L CA -0.970 53.875 54.840 0.009 0.000 0.823 134 L CB 1.194 43.261 42.059 0.015 0.000 1.358 134 L HN -0.223 nan 8.230 nan 0.000 0.432 135 R N 0.378 120.879 120.500 0.002 0.000 2.299 135 R HA 0.056 4.396 4.340 0.000 0.000 0.197 135 R C 1.095 177.386 176.300 -0.015 0.000 0.971 135 R CA 0.931 57.028 56.100 -0.005 0.000 1.030 135 R CB 0.046 30.343 30.300 -0.004 0.000 0.932 135 R HN 1.042 nan 8.270 nan 0.000 0.477 136 G N -0.002 108.787 108.800 -0.019 0.000 3.444 136 G HA2 -0.448 3.512 3.960 0.000 0.000 0.222 136 G HA3 -0.448 3.512 3.960 0.000 0.000 0.222 136 G C 0.946 175.789 174.900 -0.095 0.000 1.358 136 G CA 0.978 46.058 45.100 -0.035 0.000 0.880 136 G HN 0.502 nan 8.290 nan 0.000 0.555 137 S N 1.662 117.308 115.700 -0.090 0.000 2.481 137 S HA 0.072 4.542 4.470 0.000 0.000 0.231 137 S C 1.725 176.209 174.600 -0.193 0.000 0.996 137 S CA 1.672 59.789 58.200 -0.137 0.000 0.942 137 S CB -0.297 62.857 63.200 -0.077 0.000 0.768 137 S HN 1.028 nan 8.310 nan 0.000 0.520 138 E N 0.495 120.622 120.200 -0.122 0.000 2.476 138 E HA 0.278 4.628 4.350 0.000 0.000 0.191 138 E C -0.387 176.149 176.600 -0.106 0.000 1.064 138 E CA -0.198 56.160 56.400 -0.070 0.000 0.866 138 E CB 0.171 29.877 29.700 0.010 0.000 0.952 138 E HN 0.344 nan 8.360 nan 0.000 0.492 139 V N 1.510 121.272 119.914 -0.253 0.000 2.487 139 V HA 0.354 4.474 4.120 0.000 0.000 0.298 139 V C -1.073 174.798 176.094 -0.370 0.000 1.028 139 V CA -0.740 61.458 62.300 -0.170 0.000 0.860 139 V CB 1.023 32.827 31.823 -0.033 0.000 0.991 139 V HN 0.140 nan 8.190 nan 0.000 0.427 140 F N 3.420 123.434 119.950 0.106 0.000 2.426 140 F HA 0.604 5.131 4.527 -0.000 0.000 0.348 140 F C 0.043 175.889 175.800 0.076 0.000 1.124 140 F CA -0.885 57.162 58.000 0.079 0.000 1.008 140 F CB 1.954 40.999 39.000 0.075 0.000 1.139 140 F HN 0.164 nan 8.300 nan 0.000 0.452 141 V N 5.206 125.255 119.914 0.225 0.000 2.347 141 V HA 0.303 4.423 4.120 0.000 0.000 0.280 141 V C -0.526 175.604 176.094 0.059 0.000 1.021 141 V CA -0.667 61.750 62.300 0.196 0.000 0.847 141 V CB 1.448 33.416 31.823 0.242 0.000 0.990 141 V HN 0.494 nan 8.190 nan 0.000 0.444 142 L N 5.610 126.864 121.223 0.051 0.000 2.264 142 L HA 0.874 5.214 4.340 0.000 0.000 0.289 142 L C 0.093 176.987 176.870 0.039 0.000 1.044 142 L CA 0.223 55.029 54.840 -0.055 0.000 0.807 142 L CB 0.796 42.839 42.059 -0.026 0.000 1.192 142 L HN 0.811 nan 8.230 nan 0.000 0.425 143 A N 3.943 126.775 122.820 0.020 0.000 2.604 143 A HA 0.450 4.770 4.320 0.000 0.000 0.295 143 A C 0.172 177.909 177.584 0.256 0.000 1.067 143 A CA -0.449 51.713 52.037 0.209 0.000 0.683 143 A CB 1.134 20.364 19.000 0.385 0.000 1.281 143 A HN 0.758 nan 8.150 nan 0.000 0.407 144 E N 0.025 120.369 120.200 0.240 0.000 2.276 144 E HA -0.030 4.320 4.350 0.000 0.000 0.193 144 E C -0.347 176.469 176.600 0.362 0.000 0.983 144 E CA 0.147 56.708 56.400 0.267 0.000 0.861 144 E CB 0.216 29.997 29.700 0.134 0.000 0.817 144 E HN 0.697 nan 8.360 nan 0.000 0.485 145 D N 1.056 121.607 120.400 0.253 0.000 2.339 145 D HA -0.045 4.595 4.640 0.000 0.000 0.256 145 D C 0.934 177.270 176.300 0.060 0.000 1.214 145 D CA 0.207 54.298 54.000 0.151 0.000 0.877 145 D CB 0.866 41.731 40.800 0.107 0.000 1.111 145 D HN -0.060 nan 8.370 nan 0.000 0.478 146 E N 3.141 123.303 120.200 -0.063 0.000 2.097 146 E HA -0.213 4.137 4.350 0.000 0.000 0.196 146 E C 1.157 177.581 176.600 -0.292 0.000 1.000 146 E CA 0.852 57.099 56.400 -0.256 0.000 0.804 146 E CB 0.023 29.592 29.700 -0.219 0.000 0.740 146 E HN 0.613 nan 8.360 nan 0.000 0.454 147 N N 0.881 119.471 118.700 -0.183 0.000 2.430 147 N HA -0.133 4.607 4.740 0.000 0.000 0.186 147 N C 1.986 177.331 175.510 -0.275 0.000 1.032 147 N CA 1.341 54.282 53.050 -0.181 0.000 0.893 147 N CB -0.149 38.286 38.487 -0.086 0.000 0.957 147 N HN 0.202 nan 8.380 nan 0.000 0.442 148 V N -0.891 118.796 119.914 -0.378 0.000 3.041 148 V HA 0.020 4.140 4.120 0.000 0.000 0.260 148 V C 2.371 177.943 176.094 -0.870 0.000 1.105 148 V CA 0.718 62.680 62.300 -0.563 0.000 1.125 148 V CB -0.528 30.980 31.823 -0.525 0.000 0.730 148 V HN 0.074 nan 8.190 nan 0.000 0.479 149 R N 0.905 120.743 120.500 -1.103 0.000 2.094 149 R HA -0.246 4.094 4.340 0.000 0.000 0.239 149 R C 2.467 178.412 176.300 -0.592 0.000 1.137 149 R CA 2.529 57.912 56.100 -1.194 0.000 0.943 149 R CB -0.346 29.395 30.300 -0.932 0.000 0.850 149 R HN 0.535 nan 8.270 nan 0.000 0.433 150 K N 0.332 120.488 120.400 -0.406 0.000 2.020 150 K HA -0.199 4.121 4.320 0.000 0.000 0.212 150 K C 2.183 178.647 176.600 -0.227 0.000 1.050 150 K CA 2.322 58.460 56.287 -0.248 0.000 0.929 150 K CB -0.051 32.343 32.500 -0.176 0.000 0.714 150 K HN 0.192 nan 8.250 nan 0.000 0.443 151 K N 0.191 120.433 120.400 -0.263 0.000 2.063 151 K HA -0.139 4.181 4.320 0.000 0.000 0.208 151 K C 2.047 178.498 176.600 -0.249 0.000 1.048 151 K CA 1.449 57.626 56.287 -0.183 0.000 0.928 151 K CB -0.197 32.232 32.500 -0.118 0.000 0.713 151 K HN -0.045 nan 8.250 nan 0.000 0.442 152 V N 1.890 121.498 119.914 -0.510 0.000 2.343 152 V HA -0.240 3.880 4.120 0.000 0.000 0.247 152 V C 2.194 178.183 176.094 -0.175 0.000 1.051 152 V CA 1.656 63.688 62.300 -0.448 0.000 1.036 152 V CB -0.415 31.119 31.823 -0.482 0.000 0.654 152 V HN 0.266 nan 8.190 nan 0.000 0.451 153 L N -0.782 120.344 121.223 -0.163 0.000 2.056 153 L HA -0.153 4.187 4.340 0.000 0.000 0.207 153 L C 2.672 179.508 176.870 -0.057 0.000 1.078 153 L CA 1.451 56.239 54.840 -0.085 0.000 0.749 153 L CB -0.593 41.416 42.059 -0.083 0.000 0.901 153 L HN 0.179 nan 8.230 nan 0.000 0.433 154 R N 0.028 120.489 120.500 -0.064 0.000 2.170 154 R HA -0.120 4.220 4.340 0.000 0.000 0.242 154 R C 2.094 178.398 176.300 0.006 0.000 1.145 154 R CA 1.423 57.507 56.100 -0.026 0.000 0.984 154 R CB -0.149 30.137 30.300 -0.022 0.000 0.869 154 R HN 0.217 nan 8.270 nan 0.000 0.455 155 S N -1.412 114.301 115.700 0.022 0.000 2.575 155 S HA 0.205 4.675 4.470 0.000 0.000 0.215 155 S C 0.926 175.549 174.600 0.039 0.000 0.966 155 S CA 0.485 58.724 58.200 0.066 0.000 0.911 155 S CB 1.075 64.375 63.200 0.167 0.000 0.780 155 S HN 0.629 nan 8.310 nan 0.000 0.514 156 G N 1.173 109.977 108.800 0.007 0.000 2.136 156 G HA2 -0.115 3.845 3.960 0.000 0.000 0.242 156 G HA3 -0.115 3.845 3.960 0.000 0.000 0.242 156 G C 0.054 174.941 174.900 -0.021 0.000 0.989 156 G CA 0.044 45.139 45.100 -0.007 0.000 0.682 156 G HN 0.830 nan 8.290 nan 0.000 0.522 157 A N -0.573 122.236 122.820 -0.019 0.000 2.309 157 A HA 0.816 5.136 4.320 0.000 0.000 0.317 157 A C 0.137 177.692 177.584 -0.048 0.000 1.134 157 A CA -0.697 51.313 52.037 -0.045 0.000 0.866 157 A CB 0.778 19.781 19.000 0.005 0.000 1.329 157 A HN 0.275 nan 8.150 nan 0.000 0.477 158 N N 0.088 118.729 118.700 -0.098 0.000 2.479 158 N HA 0.405 5.145 4.740 0.000 0.000 0.285 158 N C -1.686 173.923 175.510 0.166 0.000 1.075 158 N CA 0.159 53.208 53.050 -0.002 0.000 0.967 158 N CB 1.517 39.926 38.487 -0.130 0.000 1.137 158 N HN 0.508 nan 8.380 nan 0.000 0.472 159 F N 2.009 121.981 119.950 0.036 0.000 2.444 159 F HA 0.371 4.899 4.527 0.000 0.000 0.342 159 F C -0.768 175.083 175.800 0.086 0.000 1.121 159 F CA -0.815 57.200 58.000 0.026 0.000 0.997 159 F CB 0.968 39.929 39.000 -0.065 0.000 1.130 159 F HN 0.083 nan 8.300 nan 0.000 0.454 160 V N 6.211 125.752 119.914 -0.621 0.000 2.357 160 V HA 0.186 4.306 4.120 0.000 0.000 0.284 160 V C -0.083 175.463 176.094 -0.913 0.000 1.018 160 V CA -0.760 61.218 62.300 -0.537 0.000 0.841 160 V CB 1.047 32.726 31.823 -0.239 0.000 0.991 160 V HN 0.763 nan 8.190 nan 0.000 0.437 161 H N 3.851 122.481 119.070 -0.734 0.000 2.944 161 H HA 0.571 5.127 4.556 0.000 0.000 0.278 161 H C 0.324 175.533 175.328 -0.198 0.000 1.083 161 H CA 0.395 56.217 56.048 -0.377 0.000 1.479 161 H CB 0.662 30.422 29.762 -0.004 0.000 1.486 161 H HN 0.887 nan 8.280 nan 0.000 0.493 162 G N 3.517 112.201 108.800 -0.193 0.000 2.506 162 G HA2 0.057 4.017 3.960 0.000 0.000 0.292 162 G HA3 0.057 4.017 3.960 0.000 0.000 0.292 162 G C -1.838 172.997 174.900 -0.109 0.000 1.425 162 G CA -0.789 44.195 45.100 -0.192 0.000 0.788 162 G HN 0.571 nan 8.290 nan 0.000 0.490 163 D N 0.063 120.407 120.400 -0.093 0.000 2.414 163 D HA 0.535 5.175 4.640 0.000 0.000 0.232 163 D C -1.699 174.570 176.300 -0.051 0.000 1.070 163 D CA -2.324 51.646 54.000 -0.049 0.000 0.839 163 D CB 2.298 43.071 40.800 -0.045 0.000 1.079 163 D HN -0.013 nan 8.370 nan 0.000 0.521 164 P HA 0.010 nan 4.420 nan 0.000 0.242 164 P C 0.904 178.151 177.300 -0.088 0.000 1.197 164 P CA 0.717 63.793 63.100 -0.040 0.000 0.765 164 P CB 0.106 31.808 31.700 0.003 0.000 0.936 165 T N -4.419 110.066 114.554 -0.115 0.000 3.060 165 T HA 0.118 4.468 4.350 0.000 0.000 0.249 165 T C 0.826 175.347 174.700 -0.297 0.000 1.079 165 T CA -0.272 61.659 62.100 -0.283 0.000 1.013 165 T CB -0.169 68.583 68.868 -0.194 0.000 0.975 165 T HN -0.049 nan 8.240 nan 0.000 0.518 166 R N 1.136 121.548 120.500 -0.147 0.000 2.229 166 R HA 0.504 4.844 4.340 0.000 0.000 0.328 166 R C 0.944 177.187 176.300 -0.096 0.000 1.009 166 R CA -0.367 55.672 56.100 -0.102 0.000 0.864 166 R CB 0.755 31.016 30.300 -0.064 0.000 1.085 166 R HN -0.019 nan 8.270 nan 0.000 0.453 167 V N 3.040 122.903 119.914 -0.084 0.000 2.380 167 V HA -0.311 3.809 4.120 0.000 0.000 0.251 167 V C 2.168 178.228 176.094 -0.057 0.000 1.063 167 V CA 2.364 64.624 62.300 -0.067 0.000 1.055 167 V CB -0.654 31.143 31.823 -0.044 0.000 0.657 167 V HN 0.969 nan 8.190 nan 0.000 0.455 168 S N 0.029 115.697 115.700 -0.053 0.000 2.402 168 S HA -0.203 4.267 4.470 0.000 0.000 0.229 168 S C 1.579 176.140 174.600 -0.066 0.000 1.021 168 S CA 1.478 59.647 58.200 -0.053 0.000 0.974 168 S CB -0.447 62.725 63.200 -0.046 0.000 0.800 168 S HN 0.580 nan 8.310 nan 0.000 0.484 169 D N 1.716 122.072 120.400 -0.074 0.000 2.183 169 D HA 0.120 4.760 4.640 0.000 0.000 0.203 169 D C 1.921 178.171 176.300 -0.083 0.000 0.969 169 D CA 0.590 54.538 54.000 -0.086 0.000 0.842 169 D CB -0.405 40.338 40.800 -0.094 0.000 0.957 169 D HN 0.370 nan 8.370 nan 0.000 0.484 170 L N 0.676 121.855 121.223 -0.073 0.000 2.083 170 L HA -0.162 4.178 4.340 0.000 0.000 0.209 170 L C 2.275 179.109 176.870 -0.060 0.000 1.083 170 L CA 1.202 56.005 54.840 -0.062 0.000 0.752 170 L CB -0.280 41.743 42.059 -0.059 0.000 0.899 170 L HN 0.012 nan 8.230 nan 0.000 0.433 171 E N -0.013 120.150 120.200 -0.061 0.000 2.077 171 E HA -0.269 4.081 4.350 0.000 0.000 0.193 171 E C 2.171 178.719 176.600 -0.087 0.000 0.989 171 E CA 1.122 57.485 56.400 -0.062 0.000 0.800 171 E CB 0.005 29.672 29.700 -0.054 0.000 0.746 171 E HN 0.286 nan 8.360 nan 0.000 0.452 172 K N 0.339 120.681 120.400 -0.096 0.000 2.103 172 K HA -0.120 4.200 4.320 0.000 0.000 0.207 172 K C 1.688 178.185 176.600 -0.171 0.000 1.048 172 K CA 1.202 57.416 56.287 -0.122 0.000 0.930 172 K CB -0.023 32.410 32.500 -0.111 0.000 0.716 172 K HN 0.065 nan 8.250 nan 0.000 0.444 173 A N 0.906 123.635 122.820 -0.151 0.000 2.278 173 A HA 0.032 4.352 4.320 0.000 0.000 0.212 173 A C -0.212 177.249 177.584 -0.205 0.000 1.213 173 A CA 0.236 52.164 52.037 -0.181 0.000 0.840 173 A CB -0.159 18.790 19.000 -0.085 0.000 0.866 173 A HN 0.561 nan 8.150 nan 0.000 0.489 174 N N -1.347 117.254 118.700 -0.166 0.000 2.780 174 N HA -0.150 4.590 4.740 0.000 0.000 0.248 174 N C 0.749 176.326 175.510 0.112 0.000 1.102 174 N CA 0.784 53.786 53.050 -0.079 0.000 0.697 174 N CB -1.858 36.469 38.487 -0.266 0.000 1.028 174 N HN 0.252 nan 8.380 nan 0.000 0.554 175 V N 0.252 120.185 119.914 0.031 0.000 2.469 175 V HA -0.293 3.827 4.120 0.000 0.000 0.251 175 V C 2.685 178.796 176.094 0.028 0.000 1.064 175 V CA 2.573 64.888 62.300 0.024 0.000 1.066 175 V CB -0.293 31.527 31.823 -0.004 0.000 0.667 175 V HN 0.442 nan 8.190 nan 0.000 0.461 176 R N 0.920 121.439 120.500 0.030 0.000 2.122 176 R HA -0.178 4.162 4.340 0.000 0.000 0.236 176 R C 2.210 178.542 176.300 0.053 0.000 1.129 176 R CA 2.522 58.639 56.100 0.028 0.000 0.925 176 R CB -1.383 28.925 30.300 0.013 0.000 0.850 176 R HN 0.449 nan 8.270 nan 0.000 0.431 177 G N -0.227 108.648 108.800 0.124 0.000 2.394 177 G HA2 0.016 3.976 3.960 0.000 0.000 0.215 177 G HA3 0.016 3.976 3.960 0.000 0.000 0.215 177 G C 0.322 175.269 174.900 0.078 0.000 1.165 177 G CA 0.472 45.668 45.100 0.160 0.000 0.784 177 G HN 0.734 nan 8.290 nan 0.000 0.535 178 A N 0.243 123.029 122.820 -0.057 0.000 2.583 178 A HA -0.100 4.220 4.320 0.000 0.000 0.254 178 A C 1.668 179.134 177.584 -0.197 0.000 0.960 178 A CA 1.173 52.955 52.037 -0.425 0.000 0.904 178 A CB -0.206 18.592 19.000 -0.337 0.000 0.827 178 A HN 0.565 nan 8.150 nan 0.000 0.450 179 R N 1.751 122.129 120.500 -0.203 0.000 2.080 179 R HA 0.065 4.405 4.340 0.000 0.000 0.236 179 R C 0.716 176.976 176.300 -0.067 0.000 1.137 179 R CA 1.846 57.895 56.100 -0.085 0.000 0.943 179 R CB -0.126 30.139 30.300 -0.059 0.000 0.846 179 R HN 1.301 nan 8.270 nan 0.000 0.431 180 A N -0.714 122.058 122.820 -0.081 0.000 2.606 180 A HA 0.564 4.884 4.320 0.000 0.000 0.293 180 A C -1.565 175.991 177.584 -0.047 0.000 1.082 180 A CA -0.755 51.253 52.037 -0.048 0.000 0.685 180 A CB 2.161 21.147 19.000 -0.025 0.000 1.284 180 A HN 0.017 nan 8.150 nan 0.000 0.408 181 V N 1.520 121.421 119.914 -0.023 0.000 2.487 181 V HA 0.500 4.620 4.120 0.000 0.000 0.298 181 V C -0.605 175.495 176.094 0.010 0.000 1.028 181 V CA -0.193 62.104 62.300 -0.004 0.000 0.860 181 V CB 1.393 33.213 31.823 -0.004 0.000 0.991 181 V HN 0.684 nan 8.190 nan 0.000 0.427 182 I N 4.638 125.224 120.570 0.027 0.000 2.354 182 I HA 0.504 4.674 4.170 0.000 0.000 0.292 182 I C -0.632 175.510 176.117 0.041 0.000 0.989 182 I CA -0.662 60.656 61.300 0.030 0.000 1.188 182 I CB 1.942 39.962 38.000 0.033 0.000 1.342 182 I HN 0.300 nan 8.210 nan 0.000 0.457 183 V N 5.509 125.443 119.914 0.033 0.000 2.409 183 V HA 0.451 4.571 4.120 0.000 0.000 0.291 183 V C -0.483 175.636 176.094 0.042 0.000 1.020 183 V CA -0.556 61.768 62.300 0.040 0.000 0.848 183 V CB 1.598 33.439 31.823 0.030 0.000 0.990 183 V HN 0.747 nan 8.190 nan 0.000 0.430 184 N N 5.091 123.824 118.700 0.056 0.000 2.685 184 N HA 0.464 5.204 4.740 0.000 0.000 0.252 184 N C -1.216 174.338 175.510 0.075 0.000 1.261 184 N CA -0.241 52.843 53.050 0.056 0.000 0.768 184 N CB 0.734 39.243 38.487 0.037 0.000 1.304 184 N HN 0.577 nan 8.380 nan 0.000 0.536 185 L N 0.920 122.187 121.223 0.074 0.000 2.397 185 L HA 0.518 4.858 4.340 0.000 0.000 0.266 185 L C 1.542 178.458 176.870 0.078 0.000 1.040 185 L CA -0.797 54.093 54.840 0.083 0.000 0.800 185 L CB 0.846 42.950 42.059 0.075 0.000 1.324 185 L HN 0.392 nan 8.230 nan 0.000 0.469 186 E N -0.157 120.090 120.200 0.078 0.000 2.268 186 E HA -0.073 4.277 4.350 0.000 0.000 0.195 186 E C -0.062 176.565 176.600 0.046 0.000 0.995 186 E CA 0.752 57.194 56.400 0.070 0.000 0.836 186 E CB 0.129 29.872 29.700 0.071 0.000 0.763 186 E HN 0.600 nan 8.360 nan 0.000 0.491 187 S N -0.730 114.994 115.700 0.039 0.000 2.588 187 S HA 0.207 4.677 4.470 0.000 0.000 0.275 187 S C 0.011 174.621 174.600 0.017 0.000 1.130 187 S CA -0.982 57.227 58.200 0.014 0.000 0.855 187 S CB 1.832 65.038 63.200 0.010 0.000 1.116 187 S HN -0.220 nan 8.310 nan 0.000 0.472 188 D N 1.768 122.166 120.400 -0.003 0.000 2.149 188 D HA -0.081 4.559 4.640 0.000 0.000 0.198 188 D C 1.862 178.174 176.300 0.020 0.000 0.990 188 D CA 1.640 55.643 54.000 0.004 0.000 0.839 188 D CB -0.462 40.330 40.800 -0.013 0.000 0.948 188 D HN 0.519 nan 8.370 nan 0.000 0.460 189 S N 1.003 116.713 115.700 0.016 0.000 2.359 189 S HA -0.200 4.270 4.470 0.000 0.000 0.222 189 S C 1.838 176.478 174.600 0.066 0.000 1.038 189 S CA 1.268 59.483 58.200 0.025 0.000 1.051 189 S CB -0.283 62.924 63.200 0.011 0.000 0.944 189 S HN 0.458 nan 8.310 nan 0.000 0.433 190 E N 0.647 120.892 120.200 0.074 0.000 2.072 190 E HA -0.101 4.249 4.350 0.000 0.000 0.191 190 E C 2.182 178.839 176.600 0.095 0.000 0.985 190 E CA 1.416 57.882 56.400 0.110 0.000 0.801 190 E CB -0.647 29.105 29.700 0.088 0.000 0.750 190 E HN 0.408 nan 8.360 nan 0.000 0.452 191 T N 2.259 116.853 114.554 0.066 0.000 2.635 191 T HA -0.187 4.163 4.350 0.000 0.000 0.267 191 T C 2.078 176.811 174.700 0.056 0.000 1.040 191 T CA 1.333 63.465 62.100 0.052 0.000 1.156 191 T CB -0.337 68.556 68.868 0.042 0.000 0.863 191 T HN 0.111 nan 8.240 nan 0.000 0.430 192 I N 0.150 120.757 120.570 0.062 0.000 2.118 192 I HA -0.270 3.900 4.170 0.000 0.000 0.241 192 I C 2.513 178.696 176.117 0.110 0.000 1.070 192 I CA 1.774 63.112 61.300 0.064 0.000 1.327 192 I CB -0.510 37.519 38.000 0.048 0.000 1.034 192 I HN 0.445 nan 8.210 nan 0.000 0.405 193 H N -0.229 118.844 119.070 0.005 0.000 2.387 193 H HA -0.280 4.276 4.556 -0.000 0.000 0.299 193 H C 2.528 177.860 175.328 0.006 0.000 1.099 193 H CA 1.753 57.803 56.048 0.005 0.000 1.315 193 H CB 0.149 29.915 29.762 0.005 0.000 1.380 193 H HN 0.553 nan 8.280 nan 0.000 0.513 194 C N 0.475 119.768 119.300 -0.011 0.000 2.453 194 C HA -0.096 4.364 4.460 0.000 0.000 0.277 194 C C 2.740 177.706 174.990 -0.039 0.000 1.262 194 C CA 0.831 59.803 59.018 -0.077 0.000 1.718 194 C CB -1.243 26.481 27.740 -0.026 0.000 2.031 194 C HN 0.588 nan 8.230 nan 0.000 0.480 195 I N 0.930 121.502 120.570 0.002 0.000 2.163 195 I HA -0.240 3.930 4.170 0.000 0.000 0.243 195 I C 2.509 178.631 176.117 0.008 0.000 1.085 195 I CA 1.757 63.061 61.300 0.007 0.000 1.347 195 I CB -0.461 37.549 38.000 0.016 0.000 1.044 195 I HN 0.375 nan 8.210 nan 0.000 0.408 196 L N 0.299 121.538 121.223 0.028 0.000 2.042 196 L HA -0.167 4.173 4.340 0.000 0.000 0.210 196 L C 2.690 179.568 176.870 0.013 0.000 1.076 196 L CA 1.670 56.533 54.840 0.039 0.000 0.749 196 L CB -1.221 40.894 42.059 0.093 0.000 0.893 196 L HN 0.347 nan 8.230 nan 0.000 0.432 197 G N 0.170 108.955 108.800 -0.025 0.000 2.402 197 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 197 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 197 G C 1.599 176.477 174.900 -0.037 0.000 1.162 197 G CA 0.647 45.714 45.100 -0.054 0.000 0.777 197 G HN 0.268 nan 8.290 nan 0.000 0.539 198 I N 0.005 120.555 120.570 -0.033 0.000 2.163 198 I HA -0.153 4.017 4.170 0.000 0.000 0.243 198 I C 2.838 178.948 176.117 -0.013 0.000 1.085 198 I CA 0.978 62.264 61.300 -0.022 0.000 1.347 198 I CB -0.087 37.903 38.000 -0.016 0.000 1.044 198 I HN 0.022 nan 8.210 nan 0.000 0.408 199 R N 1.124 121.620 120.500 -0.007 0.000 2.189 199 R HA -0.147 4.193 4.340 0.000 0.000 0.223 199 R C 1.985 178.284 176.300 -0.001 0.000 1.092 199 R CA 1.255 57.354 56.100 -0.002 0.000 0.989 199 R CB -0.354 29.948 30.300 0.003 0.000 0.876 199 R HN 0.157 nan 8.270 nan 0.000 0.457 200 K N -0.293 120.105 120.400 -0.003 0.000 2.217 200 K HA 0.091 4.411 4.320 0.000 0.000 0.202 200 K C 1.572 178.168 176.600 -0.006 0.000 1.051 200 K CA 1.083 57.369 56.287 -0.003 0.000 0.952 200 K CB 0.054 32.553 32.500 -0.002 0.000 0.736 200 K HN 0.177 nan 8.250 nan 0.000 0.453 201 I N -0.580 119.983 120.570 -0.011 0.000 2.703 201 I HA -0.003 4.167 4.170 0.000 0.000 0.259 201 I C 0.206 176.319 176.117 -0.007 0.000 1.151 201 I CA 0.394 61.687 61.300 -0.012 0.000 1.470 201 I CB 0.229 38.218 38.000 -0.017 0.000 1.112 201 I HN 0.116 nan 8.210 nan 0.000 0.437 202 D N 0.535 120.931 120.400 -0.005 0.000 2.613 202 D HA 0.071 4.711 4.640 0.000 0.000 0.230 202 D C 0.109 176.408 176.300 -0.002 0.000 1.365 202 D CA -0.141 53.858 54.000 -0.003 0.000 0.976 202 D CB 1.740 42.539 40.800 -0.002 0.000 1.415 202 D HN 0.026 nan 8.370 nan 0.000 0.589 203 E N 1.133 121.333 120.200 -0.000 0.000 2.347 203 E HA -0.072 4.278 4.350 0.000 0.000 0.196 203 E C 1.076 177.677 176.600 0.001 0.000 1.008 203 E CA 0.827 57.228 56.400 0.001 0.000 0.852 203 E CB 0.445 30.146 29.700 0.002 0.000 0.783 203 E HN 0.373 nan 8.360 nan 0.000 0.505 204 S N -1.166 114.534 115.700 0.001 0.000 2.666 204 S HA 0.147 4.617 4.470 0.000 0.000 0.239 204 S C 0.351 174.950 174.600 -0.002 0.000 1.031 204 S CA -0.540 57.661 58.200 0.001 0.000 1.015 204 S CB 0.632 63.833 63.200 0.003 0.000 0.981 204 S HN 0.046 nan 8.310 nan 0.000 0.547 205 V N 3.345 123.256 119.914 -0.004 0.000 2.788 205 V HA 0.231 4.351 4.120 0.000 0.000 0.307 205 V C 0.577 176.665 176.094 -0.010 0.000 1.069 205 V CA -0.200 62.094 62.300 -0.011 0.000 1.173 205 V CB 0.511 32.325 31.823 -0.016 0.000 0.925 205 V HN 0.643 nan 8.190 nan 0.000 0.492 206 R N 6.229 126.722 120.500 -0.013 0.000 2.316 206 R HA 0.403 4.743 4.340 0.000 0.000 0.314 206 R C -0.734 175.560 176.300 -0.010 0.000 1.069 206 R CA -0.116 55.979 56.100 -0.009 0.000 0.959 206 R CB 0.269 30.563 30.300 -0.009 0.000 0.987 206 R HN 0.750 nan 8.270 nan 0.000 0.446 207 I N 6.858 127.425 120.570 -0.005 0.000 2.382 207 I HA 0.288 4.458 4.170 0.000 0.000 0.286 207 I C -0.441 175.676 176.117 0.000 0.000 1.002 207 I CA -0.773 60.526 61.300 -0.002 0.000 1.135 207 I CB 1.686 39.686 38.000 -0.000 0.000 1.288 207 I HN 0.561 nan 8.210 nan 0.000 0.448 208 I N 6.010 126.581 120.570 0.002 0.000 2.354 208 I HA 0.699 4.869 4.170 0.000 0.000 0.292 208 I C 0.051 176.172 176.117 0.007 0.000 0.989 208 I CA -0.257 61.044 61.300 0.003 0.000 1.188 208 I CB 1.731 39.732 38.000 0.001 0.000 1.342 208 I HN 0.599 nan 8.210 nan 0.000 0.457 209 A N 5.131 127.956 122.820 0.007 0.000 2.449 209 A HA 0.579 4.899 4.320 0.000 0.000 0.302 209 A C -0.885 176.708 177.584 0.015 0.000 1.048 209 A CA -0.598 51.447 52.037 0.013 0.000 0.708 209 A CB 1.534 20.541 19.000 0.013 0.000 1.274 209 A HN 0.713 nan 8.150 nan 0.000 0.410 210 E N 1.004 121.219 120.200 0.026 0.000 2.266 210 E HA 0.630 4.980 4.350 0.000 0.000 0.277 210 E C -0.365 176.268 176.600 0.054 0.000 1.018 210 E CA -0.424 55.999 56.400 0.040 0.000 0.840 210 E CB 1.351 31.078 29.700 0.046 0.000 1.082 210 E HN 0.858 nan 8.360 nan 0.000 0.395 211 A N 3.622 126.484 122.820 0.070 0.000 2.356 211 A HA 0.228 4.548 4.320 0.000 0.000 0.310 211 A C 0.295 177.946 177.584 0.112 0.000 1.075 211 A CA -0.574 51.497 52.037 0.057 0.000 0.746 211 A CB 1.612 20.620 19.000 0.013 0.000 1.221 211 A HN 0.901 nan 8.150 nan 0.000 0.443 212 E N 1.774 121.990 120.200 0.028 0.000 2.024 212 E HA 0.036 4.386 4.350 0.000 0.000 0.190 212 E C 0.366 176.901 176.600 -0.109 0.000 0.974 212 E CA 0.514 56.838 56.400 -0.126 0.000 0.810 212 E CB 0.132 29.636 29.700 -0.327 0.000 0.775 212 E HN 0.703 nan 8.360 nan 0.000 0.453 213 R N -0.080 120.374 120.500 -0.077 0.000 2.404 213 R HA 0.124 4.464 4.340 0.000 0.000 0.291 213 R C 0.497 176.832 176.300 0.059 0.000 1.025 213 R CA -0.257 55.834 56.100 -0.016 0.000 0.991 213 R CB 0.661 30.945 30.300 -0.025 0.000 1.053 213 R HN 0.253 nan 8.270 nan 0.000 0.479 214 Y N 2.470 122.767 120.300 -0.005 0.000 2.081 214 Y HA -0.335 4.215 4.550 -0.000 0.000 0.280 214 Y C 1.696 177.598 175.900 0.003 0.000 1.163 214 Y CA 2.096 60.202 58.100 0.010 0.000 1.135 214 Y CB 0.142 38.610 38.460 0.013 0.000 0.970 214 Y HN 0.715 nan 8.280 nan 0.000 0.498 215 E N -0.300 120.041 120.200 0.236 0.000 2.245 215 E HA -0.330 4.020 4.350 0.000 0.000 0.217 215 E C 1.236 177.848 176.600 0.020 0.000 1.069 215 E CA 1.734 58.207 56.400 0.122 0.000 0.877 215 E CB -0.207 29.537 29.700 0.074 0.000 0.757 215 E HN 0.554 nan 8.360 nan 0.000 0.464 216 N N -0.499 118.191 118.700 -0.016 0.000 2.236 216 N HA 0.094 4.834 4.740 0.000 0.000 0.196 216 N C 1.429 176.901 175.510 -0.064 0.000 1.114 216 N CA 0.111 53.142 53.050 -0.032 0.000 0.859 216 N CB 0.318 38.794 38.487 -0.019 0.000 0.982 216 N HN 0.198 nan 8.380 nan 0.000 0.493 217 I N 1.064 121.555 120.570 -0.132 0.000 2.127 217 I HA -0.272 3.898 4.170 0.000 0.000 0.241 217 I C 2.378 178.430 176.117 -0.109 0.000 1.075 217 I CA 1.325 62.532 61.300 -0.155 0.000 1.334 217 I CB -0.051 37.773 38.000 -0.295 0.000 1.040 217 I HN -0.014 nan 8.210 nan 0.000 0.405 218 E N 0.511 120.646 120.200 -0.109 0.000 2.153 218 E HA -0.218 4.132 4.350 0.000 0.000 0.194 218 E C 2.151 178.732 176.600 -0.033 0.000 0.988 218 E CA 1.277 57.641 56.400 -0.060 0.000 0.811 218 E CB -0.026 29.650 29.700 -0.040 0.000 0.746 218 E HN 0.378 nan 8.360 nan 0.000 0.466 219 Q N -0.489 119.294 119.800 -0.029 0.000 2.049 219 Q HA -0.068 4.272 4.340 0.000 0.000 0.198 219 Q C 2.282 178.276 176.000 -0.010 0.000 0.971 219 Q CA 0.720 56.515 55.803 -0.013 0.000 0.833 219 Q CB -0.440 28.293 28.738 -0.008 0.000 0.896 219 Q HN 0.279 nan 8.270 nan 0.000 0.434 220 L N 0.797 122.011 121.223 -0.015 0.000 2.043 220 L HA -0.206 4.134 4.340 0.000 0.000 0.212 220 L C 2.533 179.398 176.870 -0.008 0.000 1.075 220 L CA 1.708 56.544 54.840 -0.008 0.000 0.752 220 L CB -0.498 41.554 42.059 -0.012 0.000 0.891 220 L HN 0.134 nan 8.230 nan 0.000 0.432 221 R N -1.206 119.284 120.500 -0.017 0.000 2.070 221 R HA -0.138 4.202 4.340 0.000 0.000 0.233 221 R C 2.248 178.544 176.300 -0.006 0.000 1.137 221 R CA 1.716 57.808 56.100 -0.013 0.000 0.945 221 R CB -0.368 29.920 30.300 -0.021 0.000 0.845 221 R HN 0.284 nan 8.270 nan 0.000 0.430 222 M N -0.201 119.395 119.600 -0.006 0.000 2.346 222 M HA -0.153 4.327 4.480 0.000 0.000 0.263 222 M C 2.145 178.447 176.300 0.004 0.000 1.064 222 M CA 1.497 56.796 55.300 -0.001 0.000 1.083 222 M CB -0.048 32.551 32.600 -0.001 0.000 1.399 222 M HN 0.250 nan 8.290 nan 0.000 0.435 223 A N -0.575 122.248 122.820 0.006 0.000 2.021 223 A HA 0.335 4.655 4.320 0.000 0.000 0.216 223 A C 1.721 179.311 177.584 0.010 0.000 1.163 223 A CA 1.182 53.226 52.037 0.012 0.000 0.676 223 A CB -0.227 18.784 19.000 0.018 0.000 0.818 223 A HN 0.583 nan 8.150 nan 0.000 0.453 224 G N -2.490 106.313 108.800 0.005 0.000 2.174 224 G HA2 0.301 4.261 3.960 0.000 0.000 0.140 224 G HA3 0.301 4.261 3.960 0.000 0.000 0.140 224 G C 0.152 175.053 174.900 0.002 0.000 1.031 224 G CA -0.010 45.092 45.100 0.004 0.000 0.728 224 G HN 1.262 nan 8.290 nan 0.000 0.496 225 A N 0.326 123.146 122.820 0.000 0.000 2.409 225 A HA 0.607 4.927 4.320 0.000 0.000 0.262 225 A C 1.060 178.643 177.584 -0.003 0.000 1.113 225 A CA 0.536 52.572 52.037 -0.001 0.000 0.790 225 A CB 0.419 19.418 19.000 -0.003 0.000 1.046 225 A HN 0.180 nan 8.150 nan 0.000 0.496 226 D N 0.518 120.916 120.400 -0.002 0.000 2.149 226 D HA -0.010 4.630 4.640 0.000 0.000 0.206 226 D C 0.130 176.428 176.300 -0.003 0.000 0.967 226 D CA 1.088 55.087 54.000 -0.001 0.000 0.848 226 D CB 0.299 41.099 40.800 -0.000 0.000 0.998 226 D HN 0.495 nan 8.370 nan 0.000 0.474 227 Q N 0.884 120.682 119.800 -0.003 0.000 2.333 227 Q HA 0.414 4.754 4.340 0.000 0.000 0.267 227 Q C -0.809 175.187 176.000 -0.007 0.000 1.012 227 Q CA -0.588 55.212 55.803 -0.005 0.000 0.824 227 Q CB 2.977 31.713 28.738 -0.003 0.000 1.290 227 Q HN -0.114 nan 8.270 nan 0.000 0.449 228 V N 4.203 124.109 119.914 -0.012 0.000 2.547 228 V HA 0.567 4.687 4.120 0.000 0.000 0.299 228 V C 0.069 176.157 176.094 -0.011 0.000 1.040 228 V CA -0.588 61.703 62.300 -0.014 0.000 0.913 228 V CB 1.762 33.567 31.823 -0.031 0.000 0.992 228 V HN 0.606 nan 8.190 nan 0.000 0.449 229 I N 2.550 123.119 120.570 -0.002 0.000 2.509 229 I HA 0.439 4.609 4.170 0.000 0.000 0.293 229 I C -0.002 176.128 176.117 0.021 0.000 1.020 229 I CA -0.146 61.156 61.300 0.003 0.000 1.088 229 I CB 2.258 40.258 38.000 -0.001 0.000 1.267 229 I HN 0.491 nan 8.210 nan 0.000 0.430 230 S N 6.563 122.280 115.700 0.029 0.000 2.080 230 S HA 0.253 4.723 4.470 0.000 0.000 0.162 230 S C -1.776 172.875 174.600 0.085 0.000 1.618 230 S CA -0.958 57.284 58.200 0.071 0.000 1.200 230 S CB 0.494 63.728 63.200 0.057 0.000 1.135 230 S HN 0.521 nan 8.310 nan 0.000 0.455 231 P HA -0.013 nan 4.420 nan 0.000 0.221 231 P C 0.885 178.147 177.300 -0.064 0.000 1.150 231 P CA 0.836 63.906 63.100 -0.050 0.000 0.800 231 P CB 0.003 31.606 31.700 -0.162 0.000 0.787 232 F N -0.087 119.872 119.950 0.014 0.000 2.187 232 F HA -0.101 4.426 4.527 -0.000 0.000 0.295 232 F C 2.539 178.361 175.800 0.036 0.000 1.091 232 F CA 0.856 58.868 58.000 0.021 0.000 1.308 232 F CB -1.258 37.756 39.000 0.024 0.000 1.030 232 F HN -0.312 nan 8.300 nan 0.000 0.487 233 V N 0.486 120.554 119.914 0.256 0.000 2.295 233 V HA -0.303 3.817 4.120 0.000 0.000 0.246 233 V C 2.243 178.413 176.094 0.128 0.000 1.049 233 V CA 1.754 64.170 62.300 0.193 0.000 1.024 233 V CB -0.668 31.297 31.823 0.236 0.000 0.648 233 V HN 0.287 nan 8.190 nan 0.000 0.447 234 I N 0.141 120.769 120.570 0.095 0.000 2.163 234 I HA -0.269 3.901 4.170 0.000 0.000 0.243 234 I C 2.775 178.913 176.117 0.034 0.000 1.085 234 I CA 1.967 63.300 61.300 0.054 0.000 1.347 234 I CB -0.442 37.573 38.000 0.025 0.000 1.044 234 I HN 0.331 nan 8.210 nan 0.000 0.408 235 S N 0.566 116.276 115.700 0.016 0.000 2.368 235 S HA -0.145 4.325 4.470 0.000 0.000 0.225 235 S C 2.119 176.734 174.600 0.026 0.000 1.030 235 S CA 1.678 59.876 58.200 -0.004 0.000 0.999 235 S CB -0.665 62.505 63.200 -0.051 0.000 0.844 235 S HN 0.567 nan 8.310 nan 0.000 0.459 236 G N 1.123 109.959 108.800 0.060 0.000 2.408 236 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 236 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 236 G C 1.578 176.503 174.900 0.041 0.000 1.150 236 G CA 0.586 45.721 45.100 0.058 0.000 0.776 236 G HN 0.378 nan 8.290 nan 0.000 0.542 237 R N 0.279 120.807 120.500 0.046 0.000 2.082 237 R HA 0.057 4.397 4.340 0.000 0.000 0.234 237 R C 2.699 179.017 176.300 0.030 0.000 1.136 237 R CA 1.021 57.144 56.100 0.038 0.000 0.935 237 R CB -1.098 29.231 30.300 0.049 0.000 0.842 237 R HN 0.404 nan 8.270 nan 0.000 0.430 238 L N -0.277 120.963 121.223 0.028 0.000 2.127 238 L HA -0.198 4.142 4.340 0.000 0.000 0.211 238 L C 2.428 179.305 176.870 0.011 0.000 1.089 238 L CA 1.306 56.159 54.840 0.022 0.000 0.757 238 L CB -0.399 41.670 42.059 0.017 0.000 0.899 238 L HN 0.249 nan 8.230 nan 0.000 0.434 239 M N -0.442 119.163 119.600 0.010 0.000 2.067 239 M HA -0.201 4.279 4.480 0.000 0.000 0.260 239 M C 2.693 178.995 176.300 0.004 0.000 1.069 239 M CA 2.306 57.609 55.300 0.004 0.000 1.117 239 M CB -0.428 32.177 32.600 0.009 0.000 1.334 239 M HN 0.401 nan 8.290 nan 0.000 0.407 240 S N 0.007 115.712 115.700 0.009 0.000 2.368 240 S HA -0.132 4.338 4.470 0.000 0.000 0.225 240 S C 1.919 176.522 174.600 0.004 0.000 1.030 240 S CA 1.028 59.231 58.200 0.006 0.000 0.999 240 S CB -0.356 62.848 63.200 0.007 0.000 0.844 240 S HN 0.270 nan 8.310 nan 0.000 0.459 241 R N 1.900 122.406 120.500 0.009 0.000 2.082 241 R HA 0.113 4.453 4.340 0.000 0.000 0.234 241 R C 2.468 178.768 176.300 0.000 0.000 1.136 241 R CA 1.820 57.926 56.100 0.011 0.000 0.935 241 R CB -1.129 29.185 30.300 0.022 0.000 0.842 241 R HN 0.487 nan 8.270 nan 0.000 0.430 242 S N 0.520 116.215 115.700 -0.007 0.000 2.711 242 S HA -0.067 4.403 4.470 0.000 0.000 0.237 242 S C 1.511 176.089 174.600 -0.037 0.000 0.971 242 S CA 0.345 58.527 58.200 -0.030 0.000 0.964 242 S CB -0.413 62.768 63.200 -0.030 0.000 0.775 242 S HN 0.216 nan 8.310 nan 0.000 0.540 243 I N 1.071 121.628 120.570 -0.023 0.000 2.756 243 I HA -0.149 4.021 4.170 0.000 0.000 0.262 243 I C 1.357 177.458 176.117 -0.027 0.000 1.225 243 I CA 1.138 62.426 61.300 -0.021 0.000 1.472 243 I CB 0.171 38.165 38.000 -0.011 0.000 1.094 243 I HN 0.190 nan 8.210 nan 0.000 0.454 244 D N -1.037 119.343 120.400 -0.034 0.000 2.932 244 D HA 0.030 4.670 4.640 0.000 0.000 0.294 244 D C 1.163 177.414 176.300 -0.082 0.000 1.119 244 D CA 0.435 54.412 54.000 -0.039 0.000 0.980 244 D CB 0.172 40.962 40.800 -0.016 0.000 1.361 244 D HN 0.167 nan 8.370 nan 0.000 0.466 245 D N -0.092 120.243 120.400 -0.109 0.000 2.995 245 D HA 0.118 4.758 4.640 0.000 0.000 0.289 245 D C 1.125 177.213 176.300 -0.354 0.000 1.116 245 D CA 1.091 54.929 54.000 -0.270 0.000 0.994 245 D CB 0.502 41.199 40.800 -0.171 0.000 1.209 245 D HN 0.191 nan 8.370 nan 0.000 0.458 246 G N 1.502 110.198 108.800 -0.172 0.000 2.395 246 G HA2 -0.336 3.624 3.960 0.000 0.000 0.300 246 G HA3 -0.336 3.624 3.960 0.000 0.000 0.300 246 G C 0.557 175.377 174.900 -0.133 0.000 0.998 246 G CA 0.831 45.867 45.100 -0.107 0.000 1.046 246 G HN 0.326 nan 8.290 nan 0.000 0.513 247 Y N -0.705 119.614 120.300 0.031 0.000 2.242 247 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 247 Y C 2.624 178.570 175.900 0.077 0.000 1.137 247 Y CA 1.673 59.798 58.100 0.041 0.000 1.181 247 Y CB -0.030 38.439 38.460 0.016 0.000 0.989 247 Y HN 0.580 nan 8.280 nan 0.000 0.527 248 E N 0.604 120.924 120.200 0.200 0.000 2.038 248 E HA -0.283 4.067 4.350 0.000 0.000 0.195 248 E C 2.375 179.084 176.600 0.182 0.000 1.000 248 E CA 1.237 57.748 56.400 0.184 0.000 0.803 248 E CB -0.241 29.533 29.700 0.124 0.000 0.750 248 E HN 0.407 nan 8.360 nan 0.000 0.448 249 A N 1.009 123.889 122.820 0.099 0.000 1.873 249 A HA -0.264 4.056 4.320 0.000 0.000 0.218 249 A C 2.280 179.904 177.584 0.067 0.000 1.193 249 A CA 2.169 54.241 52.037 0.057 0.000 0.629 249 A CB -0.739 18.268 19.000 0.012 0.000 0.826 249 A HN 0.375 nan 8.150 nan 0.000 0.447 250 M N -2.167 117.484 119.600 0.085 0.000 2.082 250 M HA -0.166 4.314 4.480 0.000 0.000 0.258 250 M C 2.124 178.507 176.300 0.138 0.000 1.069 250 M CA 2.248 57.607 55.300 0.098 0.000 1.102 250 M CB -0.473 32.204 32.600 0.130 0.000 1.336 250 M HN 0.594 nan 8.290 nan 0.000 0.404 251 F N 0.522 120.501 119.950 0.048 0.000 2.051 251 F HA -0.185 4.342 4.527 -0.000 0.000 0.296 251 F C 2.063 177.876 175.800 0.022 0.000 1.122 251 F CA 1.636 59.659 58.000 0.038 0.000 1.201 251 F CB -0.745 38.281 39.000 0.043 0.000 0.978 251 F HN -0.187 nan 8.300 nan 0.000 0.472 252 V N 0.476 120.302 119.914 -0.146 0.000 2.252 252 V HA -0.360 3.760 4.120 0.000 0.000 0.249 252 V C 2.457 178.427 176.094 -0.207 0.000 1.056 252 V CA 2.345 64.498 62.300 -0.244 0.000 1.022 252 V CB -0.903 30.897 31.823 -0.038 0.000 0.641 252 V HN 0.403 nan 8.190 nan 0.000 0.445 253 Q N 0.063 119.800 119.800 -0.105 0.000 2.170 253 Q HA -0.186 4.154 4.340 0.000 0.000 0.203 253 Q C 1.526 177.468 176.000 -0.097 0.000 0.976 253 Q CA 1.838 57.591 55.803 -0.082 0.000 0.858 253 Q CB -0.329 28.384 28.738 -0.041 0.000 0.907 253 Q HN 0.679 nan 8.270 nan 0.000 0.433 254 D N -1.486 118.846 120.400 -0.112 0.000 2.349 254 D HA 0.015 4.655 4.640 0.000 0.000 0.214 254 D C 1.166 177.382 176.300 -0.140 0.000 1.063 254 D CA 0.691 54.638 54.000 -0.089 0.000 0.847 254 D CB 0.890 41.675 40.800 -0.024 0.000 0.933 254 D HN 0.289 nan 8.370 nan 0.000 0.513 255 V N -2.541 117.222 119.914 -0.251 0.000 3.368 255 V HA 0.218 4.338 4.120 0.000 0.000 0.255 255 V C 1.459 177.431 176.094 -0.202 0.000 1.466 255 V CA -0.009 62.140 62.300 -0.251 0.000 1.095 255 V CB -0.023 31.565 31.823 -0.392 0.000 0.899 255 V HN -0.009 nan 8.190 nan 0.000 0.440 256 L N 0.601 121.695 121.223 -0.214 0.000 2.354 256 L HA 0.496 4.836 4.340 0.000 0.000 0.212 256 L C 2.475 179.282 176.870 -0.104 0.000 1.091 256 L CA 1.303 56.056 54.840 -0.144 0.000 0.828 256 L CB -0.049 41.926 42.059 -0.140 0.000 0.973 256 L HN 0.490 nan 8.230 nan 0.000 0.461 257 A N -0.382 122.376 122.820 -0.104 0.000 2.042 257 A HA 0.062 4.382 4.320 0.000 0.000 0.207 257 A C 1.940 179.484 177.584 -0.067 0.000 1.598 257 A CA 0.126 52.115 52.037 -0.079 0.000 0.818 257 A CB -0.037 18.917 19.000 -0.076 0.000 1.169 257 A HN 0.197 nan 8.150 nan 0.000 0.548 258 E N -0.082 120.078 120.200 -0.066 0.000 2.250 258 E HA 0.051 4.401 4.350 0.000 0.000 0.192 258 E C -0.642 175.932 176.600 -0.043 0.000 0.986 258 E CA 0.244 56.614 56.400 -0.049 0.000 0.849 258 E CB 0.061 29.736 29.700 -0.041 0.000 0.797 258 E HN 0.585 nan 8.360 nan 0.000 0.482 259 E N 0.548 120.716 120.200 -0.054 0.000 2.210 259 E HA -0.209 4.142 4.350 0.000 0.000 0.201 259 E C 0.676 177.261 176.600 -0.025 0.000 1.339 259 E CA 0.228 56.602 56.400 -0.043 0.000 0.699 259 E CB -1.084 28.594 29.700 -0.037 0.000 1.126 259 E HN 0.307 nan 8.360 nan 0.000 0.355 260 S N -1.844 113.844 115.700 -0.020 0.000 2.425 260 S HA -0.108 4.362 4.470 0.000 0.000 0.225 260 S C 1.810 176.412 174.600 0.002 0.000 1.024 260 S CA 1.118 59.313 58.200 -0.008 0.000 0.951 260 S CB 0.224 63.422 63.200 -0.004 0.000 0.796 260 S HN 0.519 nan 8.310 nan 0.000 0.498 261 T N -1.922 112.637 114.554 0.008 0.000 3.010 261 T HA 0.428 4.778 4.350 0.000 0.000 0.252 261 T C 0.648 175.361 174.700 0.021 0.000 0.963 261 T CA -0.478 61.633 62.100 0.018 0.000 0.952 261 T CB 0.274 69.161 68.868 0.032 0.000 1.182 261 T HN 0.163 nan 8.240 nan 0.000 0.495 262 R N -0.131 120.380 120.500 0.019 0.000 2.930 262 R HA 0.837 5.177 4.340 0.000 0.000 0.257 262 R C -1.259 175.036 176.300 -0.008 0.000 1.107 262 R CA -0.964 55.150 56.100 0.024 0.000 0.999 262 R CB 1.936 32.277 30.300 0.068 0.000 1.209 262 R HN 0.111 nan 8.270 nan 0.000 0.486 263 R N 0.787 121.286 120.500 -0.001 0.000 2.643 263 R HA 0.328 4.668 4.340 0.000 0.000 0.269 263 R C -1.612 174.684 176.300 -0.006 0.000 1.037 263 R CA -0.638 55.451 56.100 -0.019 0.000 0.894 263 R CB 2.067 32.362 30.300 -0.008 0.000 1.238 263 R HN 0.549 nan 8.270 nan 0.000 0.459 264 M N 5.047 124.633 119.600 -0.023 0.000 2.180 264 M HA 0.483 4.963 4.480 0.000 0.000 0.350 264 M C -1.289 175.013 176.300 0.003 0.000 1.125 264 M CA -0.592 54.708 55.300 -0.001 0.000 1.031 264 M CB 1.321 33.910 32.600 -0.018 0.000 1.623 264 M HN 0.446 nan 8.290 nan 0.000 0.451 265 V N 1.723 121.647 119.914 0.017 0.000 3.078 265 V HA 0.680 4.800 4.120 0.000 0.000 0.311 265 V C -1.193 174.913 176.094 0.019 0.000 1.138 265 V CA -0.880 61.428 62.300 0.013 0.000 1.007 265 V CB 2.068 33.898 31.823 0.012 0.000 1.045 265 V HN 0.890 nan 8.190 nan 0.000 0.432 266 E N 1.576 121.785 120.200 0.014 0.000 2.145 266 E HA 0.701 5.051 4.350 0.000 0.000 0.270 266 E C -1.445 175.162 176.600 0.011 0.000 0.906 266 E CA -0.763 55.646 56.400 0.016 0.000 0.761 266 E CB 2.403 32.112 29.700 0.014 0.000 1.116 266 E HN 0.570 nan 8.360 nan 0.000 0.408 267 V N 4.349 124.268 119.914 0.010 0.000 2.483 267 V HA 0.324 4.444 4.120 0.000 0.000 0.297 267 V C -2.167 173.921 176.094 -0.009 0.000 1.027 267 V CA -2.050 60.250 62.300 -0.000 0.000 0.855 267 V CB 1.591 33.413 31.823 -0.002 0.000 0.995 267 V HN 0.618 nan 8.190 nan 0.000 0.424 268 P HA 0.295 nan 4.420 nan 0.000 0.272 268 P C -0.470 176.809 177.300 -0.035 0.000 1.223 268 P CA -0.130 62.963 63.100 -0.011 0.000 0.784 268 P CB 1.188 32.885 31.700 -0.005 0.000 0.923 269 I N 3.686 124.233 120.570 -0.039 0.000 2.322 269 I HA 0.167 4.337 4.170 0.000 0.000 0.292 269 I C -1.912 174.181 176.117 -0.041 0.000 1.060 269 I CA -2.251 59.008 61.300 -0.067 0.000 1.309 269 I CB 0.664 38.616 38.000 -0.080 0.000 1.415 269 I HN 0.129 nan 8.210 nan 0.000 0.492 270 P HA 0.009 nan 4.420 nan 0.000 0.268 270 P C 0.416 177.701 177.300 -0.025 0.000 1.208 270 P CA -0.110 62.971 63.100 -0.032 0.000 0.777 270 P CB 0.662 32.340 31.700 -0.038 0.000 0.875 271 E N 0.732 120.923 120.200 -0.016 0.000 2.393 271 E HA -0.126 4.224 4.350 0.000 0.000 0.201 271 E C 1.586 178.175 176.600 -0.017 0.000 1.025 271 E CA 1.290 57.683 56.400 -0.012 0.000 0.856 271 E CB -0.619 29.077 29.700 -0.008 0.000 0.771 271 E HN 0.632 nan 8.360 nan 0.000 0.526 272 G N -1.042 107.743 108.800 -0.025 0.000 2.466 272 G HA2 -0.044 3.916 3.960 0.000 0.000 0.204 272 G HA3 -0.044 3.916 3.960 0.000 0.000 0.204 272 G C 0.939 175.818 174.900 -0.035 0.000 1.600 272 G CA 0.454 45.536 45.100 -0.031 0.000 1.038 272 G HN 0.275 nan 8.290 nan 0.000 0.515 273 S N -2.181 113.489 115.700 -0.050 0.000 3.884 273 S HA 0.134 4.604 4.470 0.000 0.000 0.174 273 S C 1.940 176.495 174.600 -0.076 0.000 0.872 273 S CA 0.788 58.958 58.200 -0.050 0.000 1.015 273 S CB -0.530 62.645 63.200 -0.042 0.000 1.395 273 S HN 0.460 nan 8.310 nan 0.000 0.737 274 K N 0.536 120.873 120.400 -0.105 0.000 2.265 274 K HA -0.195 4.125 4.320 0.000 0.000 0.210 274 K C 0.772 177.285 176.600 -0.145 0.000 1.036 274 K CA 2.007 58.207 56.287 -0.146 0.000 0.934 274 K CB -0.407 31.950 32.500 -0.237 0.000 0.765 274 K HN 0.413 nan 8.250 nan 0.000 0.485 275 L N 0.826 121.965 121.223 -0.141 0.000 2.965 275 L HA 0.162 4.502 4.340 0.000 0.000 0.254 275 L C -0.342 176.546 176.870 0.029 0.000 1.220 275 L CA -0.522 54.272 54.840 -0.077 0.000 1.023 275 L CB 0.460 42.402 42.059 -0.195 0.000 1.355 275 L HN 0.005 nan 8.230 nan 0.000 0.545 276 E N 1.638 121.843 120.200 0.009 0.000 2.415 276 E HA 0.081 4.431 4.350 0.000 0.000 0.260 276 E C 1.176 177.806 176.600 0.050 0.000 1.016 276 E CA 0.723 57.142 56.400 0.032 0.000 0.924 276 E CB 0.976 30.680 29.700 0.007 0.000 0.961 276 E HN 0.438 nan 8.360 nan 0.000 0.459 277 G N 2.524 111.363 108.800 0.065 0.000 2.233 277 G HA2 -0.290 3.670 3.960 0.000 0.000 0.270 277 G HA3 -0.290 3.670 3.960 0.000 0.000 0.270 277 G C 0.419 175.349 174.900 0.051 0.000 1.011 277 G CA 0.583 45.705 45.100 0.038 0.000 0.762 277 G HN 0.359 nan 8.290 nan 0.000 0.511 278 V N 0.578 120.562 119.914 0.117 0.000 2.743 278 V HA 0.702 4.822 4.120 0.000 0.000 0.301 278 V C 1.008 177.180 176.094 0.130 0.000 1.057 278 V CA -0.007 62.374 62.300 0.135 0.000 1.006 278 V CB 1.766 33.691 31.823 0.170 0.000 1.024 278 V HN 0.889 nan 8.190 nan 0.000 0.473 279 S N 1.654 117.402 115.700 0.080 0.000 2.617 279 S HA 0.336 4.806 4.470 0.000 0.000 0.283 279 S C 1.043 175.682 174.600 0.064 0.000 1.189 279 S CA -0.049 58.151 58.200 0.001 0.000 1.036 279 S CB 1.576 64.776 63.200 0.000 0.000 1.014 279 S HN 1.152 nan 8.310 nan 0.000 0.522 280 V N 1.240 121.130 119.914 -0.040 0.000 2.594 280 V HA -0.097 4.023 4.120 0.000 0.000 0.253 280 V C 1.925 178.090 176.094 0.119 0.000 1.069 280 V CA 1.826 64.180 62.300 0.090 0.000 1.082 280 V CB -1.218 30.608 31.823 0.005 0.000 0.680 280 V HN 0.824 nan 8.190 nan 0.000 0.469 281 L N 1.358 122.623 121.223 0.071 0.000 2.005 281 L HA -0.067 4.273 4.340 0.000 0.000 0.207 281 L C 2.245 179.170 176.870 0.090 0.000 1.072 281 L CA 2.500 57.380 54.840 0.068 0.000 0.744 281 L CB -1.341 40.743 42.059 0.042 0.000 0.895 281 L HN 0.298 nan 8.230 nan 0.000 0.433 282 D N -0.149 120.309 120.400 0.097 0.000 2.144 282 D HA -0.125 4.515 4.640 0.000 0.000 0.199 282 D C 2.091 178.488 176.300 0.161 0.000 0.984 282 D CA 1.488 55.553 54.000 0.109 0.000 0.834 282 D CB 0.054 40.912 40.800 0.097 0.000 0.955 282 D HN 0.535 nan 8.370 nan 0.000 0.465 283 A N 0.575 123.530 122.820 0.226 0.000 1.968 283 A HA -0.145 4.175 4.320 0.000 0.000 0.217 283 A C 0.749 178.497 177.584 0.273 0.000 1.169 283 A CA 0.951 53.184 52.037 0.326 0.000 0.638 283 A CB -0.057 19.209 19.000 0.442 0.000 0.812 283 A HN 0.069 nan 8.150 nan 0.000 0.446 284 D N -1.297 119.213 120.400 0.184 0.000 2.737 284 D HA -0.191 4.449 4.640 0.000 0.000 0.233 284 D C 0.836 177.175 176.300 0.064 0.000 1.155 284 D CA 0.913 54.977 54.000 0.108 0.000 0.667 284 D CB -1.444 39.392 40.800 0.061 0.000 1.060 284 D HN 0.618 nan 8.370 nan 0.000 0.427 285 I N -0.820 119.827 120.570 0.128 0.000 2.194 285 I HA -0.341 3.829 4.170 0.000 0.000 0.246 285 I C 2.406 178.527 176.117 0.006 0.000 1.093 285 I CA 1.392 62.730 61.300 0.063 0.000 1.355 285 I CB -0.423 37.683 38.000 0.177 0.000 1.046 285 I HN 0.403 nan 8.210 nan 0.000 0.413 286 H N 1.126 120.192 119.070 -0.007 0.000 2.270 286 H HA -0.245 4.311 4.556 0.000 0.000 0.299 286 H C 1.913 177.211 175.328 -0.051 0.000 1.077 286 H CA 2.406 58.441 56.048 -0.021 0.000 1.294 286 H CB -0.081 29.679 29.762 -0.004 0.000 1.371 286 H HN 0.264 nan 8.280 nan 0.000 0.491 287 D N 0.024 120.375 120.400 -0.081 0.000 2.149 287 D HA -0.121 4.519 4.640 0.000 0.000 0.198 287 D C 2.334 178.513 176.300 -0.201 0.000 0.990 287 D CA 1.107 55.022 54.000 -0.142 0.000 0.839 287 D CB -0.104 40.680 40.800 -0.027 0.000 0.948 287 D HN 0.243 nan 8.370 nan 0.000 0.460 288 V N -1.005 118.770 119.914 -0.232 0.000 2.719 288 V HA -0.040 4.080 4.120 0.000 0.000 0.252 288 V C 2.174 178.068 176.094 -0.333 0.000 1.065 288 V CA 1.804 63.902 62.300 -0.337 0.000 1.086 288 V CB 0.120 31.568 31.823 -0.624 0.000 0.700 288 V HN 0.257 nan 8.190 nan 0.000 0.467 289 T N -2.388 111.994 114.554 -0.288 0.000 2.966 289 T HA 0.354 4.704 4.350 0.000 0.000 0.254 289 T C 1.310 175.909 174.700 -0.168 0.000 0.961 289 T CA 1.186 63.162 62.100 -0.208 0.000 0.915 289 T CB 0.603 69.373 68.868 -0.165 0.000 1.186 289 T HN 0.648 nan 8.240 nan 0.000 0.505 290 G N 1.077 109.719 108.800 -0.263 0.000 2.195 290 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 290 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 290 G C 0.124 174.976 174.900 -0.080 0.000 0.984 290 G CA 0.209 45.147 45.100 -0.270 0.000 0.633 290 G HN 0.628 nan 8.290 nan 0.000 0.525 291 V N 2.746 122.662 119.914 0.003 0.000 2.455 291 V HA 0.404 4.525 4.120 0.000 0.000 0.273 291 V C 1.178 177.418 176.094 0.242 0.000 1.045 291 V CA -0.424 61.938 62.300 0.104 0.000 0.976 291 V CB 1.207 33.070 31.823 0.066 0.000 0.993 291 V HN 0.329 nan 8.190 nan 0.000 0.475 292 I N 6.035 126.745 120.570 0.234 0.000 2.533 292 I HA 0.202 4.372 4.170 0.000 0.000 0.284 292 I C 0.012 176.186 176.117 0.095 0.000 1.109 292 I CA 0.191 61.575 61.300 0.140 0.000 1.412 292 I CB 0.563 38.586 38.000 0.039 0.000 1.396 292 I HN 0.447 nan 8.210 nan 0.000 0.543 293 I N 7.157 127.772 120.570 0.075 0.000 2.315 293 I HA 0.118 4.288 4.170 0.000 0.000 0.291 293 I C 0.798 176.939 176.117 0.040 0.000 1.006 293 I CA -0.013 61.331 61.300 0.074 0.000 1.265 293 I CB 1.489 39.551 38.000 0.104 0.000 1.387 293 I HN 0.559 nan 8.210 nan 0.000 0.475 294 I N 4.615 125.210 120.570 0.043 0.000 2.703 294 I HA 0.268 4.439 4.170 0.000 0.000 0.259 294 I C 1.149 177.271 176.117 0.008 0.000 1.151 294 I CA 0.497 61.812 61.300 0.026 0.000 1.470 294 I CB -0.130 37.898 38.000 0.046 0.000 1.112 294 I HN 0.694 nan 8.210 nan 0.000 0.437 295 G N -0.940 107.869 108.800 0.015 0.000 2.349 295 G HA2 0.521 4.481 3.960 0.000 0.000 0.294 295 G HA3 0.521 4.481 3.960 0.000 0.000 0.294 295 G C -1.950 172.956 174.900 0.010 0.000 1.380 295 G CA -0.534 44.557 45.100 -0.016 0.000 0.811 295 G HN -0.253 nan 8.290 nan 0.000 0.519 296 V N -0.048 119.843 119.914 -0.038 0.000 2.540 296 V HA 0.811 4.931 4.120 0.000 0.000 0.302 296 V C 0.697 176.806 176.094 0.025 0.000 1.035 296 V CA -0.040 62.280 62.300 0.033 0.000 0.873 296 V CB 1.629 33.484 31.823 0.053 0.000 0.992 296 V HN 1.299 nan 8.190 nan 0.000 0.428 297 G N 3.230 112.073 108.800 0.072 0.000 2.372 297 G HA2 0.696 4.656 3.960 0.000 0.000 0.323 297 G HA3 0.696 4.656 3.960 0.000 0.000 0.323 297 G C -0.745 174.214 174.900 0.098 0.000 1.152 297 G CA -0.619 44.521 45.100 0.067 0.000 0.906 297 G HN 0.621 nan 8.290 nan 0.000 0.460 298 R N 2.043 122.600 120.500 0.095 0.000 2.510 298 R HA 0.472 4.812 4.340 0.000 0.000 0.294 298 R C 0.397 176.738 176.300 0.069 0.000 1.056 298 R CA -0.057 56.104 56.100 0.100 0.000 0.918 298 R CB 1.062 31.448 30.300 0.144 0.000 1.187 298 R HN 1.242 nan 8.270 nan 0.000 0.437 299 G N 4.208 113.040 108.800 0.053 0.000 2.334 299 G HA2 -0.297 3.663 3.960 0.000 0.000 0.279 299 G HA3 -0.297 3.663 3.960 0.000 0.000 0.279 299 G C -0.088 174.833 174.900 0.034 0.000 0.918 299 G CA 0.950 46.074 45.100 0.039 0.000 1.314 299 G HN 0.989 nan 8.290 nan 0.000 0.463 300 D N -0.551 119.868 120.400 0.031 0.000 2.803 300 D HA -0.130 4.511 4.640 0.000 0.000 0.233 300 D C 0.203 176.519 176.300 0.026 0.000 1.182 300 D CA 2.068 56.083 54.000 0.025 0.000 0.726 300 D CB -0.305 40.506 40.800 0.019 0.000 0.987 300 D HN 0.724 nan 8.370 nan 0.000 0.412 301 E N 0.310 120.529 120.200 0.032 0.000 2.670 301 E HA 0.191 4.541 4.350 0.000 0.000 0.349 301 E C -1.408 175.212 176.600 0.034 0.000 0.918 301 E CA -0.671 55.749 56.400 0.033 0.000 0.774 301 E CB 0.958 30.684 29.700 0.044 0.000 1.409 301 E HN 0.220 nan 8.360 nan 0.000 0.397 302 L N 4.563 125.798 121.223 0.020 0.000 2.296 302 L HA 0.578 4.918 4.340 0.000 0.000 0.286 302 L C -1.002 175.859 176.870 -0.014 0.000 1.023 302 L CA -0.308 54.537 54.840 0.008 0.000 0.812 302 L CB 0.879 42.943 42.059 0.008 0.000 1.223 302 L HN 0.476 nan 8.230 nan 0.000 0.421 303 I N 6.725 127.264 120.570 -0.053 0.000 2.337 303 I HA 0.314 4.484 4.170 0.000 0.000 0.285 303 I C -0.287 175.759 176.117 -0.118 0.000 1.041 303 I CA -0.266 60.971 61.300 -0.105 0.000 1.199 303 I CB 0.866 38.748 38.000 -0.198 0.000 1.370 303 I HN 0.543 nan 8.210 nan 0.000 0.470 304 I N 5.852 126.381 120.570 -0.069 0.000 2.474 304 I HA 0.065 4.235 4.170 0.000 0.000 0.287 304 I C 0.383 176.459 176.117 -0.069 0.000 1.048 304 I CA 0.157 61.426 61.300 -0.052 0.000 1.383 304 I CB 0.346 38.331 38.000 -0.024 0.000 1.412 304 I HN 0.604 nan 8.210 nan 0.000 0.531 305 D N 5.392 125.753 120.400 -0.064 0.000 3.082 305 D HA -0.115 4.525 4.640 0.000 0.000 0.234 305 D C -2.211 174.029 176.300 -0.100 0.000 1.159 305 D CA -0.097 53.864 54.000 -0.065 0.000 0.875 305 D CB -0.111 40.660 40.800 -0.047 0.000 0.946 305 D HN 0.194 nan 8.370 nan 0.000 0.411 306 P HA 0.294 nan 4.420 nan 0.000 0.271 306 P C -2.389 174.834 177.300 -0.127 0.000 1.218 306 P CA -1.024 61.919 63.100 -0.260 0.000 0.780 306 P CB 0.268 31.663 31.700 -0.509 0.000 0.901 307 P HA 0.197 nan 4.420 nan 0.000 0.274 307 P C 1.033 178.337 177.300 0.007 0.000 1.246 307 P CA -0.377 62.717 63.100 -0.010 0.000 0.795 307 P CB 0.678 32.389 31.700 0.020 0.000 1.006 308 R N 1.620 122.124 120.500 0.006 0.000 2.311 308 R HA -0.227 4.113 4.340 0.000 0.000 0.255 308 R C 1.483 177.791 176.300 0.012 0.000 1.101 308 R CA 2.569 58.676 56.100 0.011 0.000 0.948 308 R CB -1.452 28.854 30.300 0.010 0.000 0.943 308 R HN 0.707 nan 8.270 nan 0.000 0.448 309 D N -2.558 117.852 120.400 0.016 0.000 2.379 309 D HA -0.086 4.554 4.640 0.000 0.000 0.208 309 D C 0.094 176.380 176.300 -0.023 0.000 1.065 309 D CA -0.437 53.562 54.000 -0.003 0.000 0.848 309 D CB -0.627 40.169 40.800 -0.006 0.000 0.949 309 D HN 0.219 nan 8.370 nan 0.000 0.509 310 Y N 2.476 122.684 120.300 -0.154 0.000 2.916 310 Y HA -0.038 4.513 4.550 0.000 0.000 0.344 310 Y C 0.413 176.122 175.900 -0.318 0.000 1.282 310 Y CA 0.356 58.323 58.100 -0.220 0.000 1.604 310 Y CB 0.332 38.632 38.460 -0.266 0.000 1.207 310 Y HN -0.175 nan 8.280 nan 0.000 0.561 311 S N 6.732 122.124 115.700 -0.514 0.000 2.475 311 S HA 0.379 4.849 4.470 0.000 0.000 0.281 311 S C -0.332 174.061 174.600 -0.344 0.000 1.198 311 S CA -0.685 57.310 58.200 -0.343 0.000 1.063 311 S CB -0.067 63.000 63.200 -0.221 0.000 0.972 311 S HN 0.550 nan 8.310 nan 0.000 0.486 312 F N 3.407 123.346 119.950 -0.018 0.000 2.435 312 F HA 0.467 4.995 4.527 0.001 0.000 0.316 312 F C 1.159 176.952 175.800 -0.011 0.000 1.220 312 F CA -0.170 57.851 58.000 0.035 0.000 1.241 312 F CB 0.718 39.756 39.000 0.062 0.000 1.234 312 F HN 0.439 nan 8.300 nan 0.000 0.569 313 R N 0.020 120.687 120.500 0.278 0.000 2.710 313 R HA 0.609 4.949 4.340 0.000 0.000 0.270 313 R C -1.401 174.954 176.300 0.091 0.000 1.021 313 R CA -0.897 55.279 56.100 0.125 0.000 0.889 313 R CB 1.611 31.960 30.300 0.081 0.000 1.243 313 R HN 0.725 nan 8.270 nan 0.000 0.464 314 A N 0.750 123.597 122.820 0.045 0.000 2.483 314 A HA 0.432 4.752 4.320 0.000 0.000 0.238 314 A C 1.191 178.795 177.584 0.034 0.000 1.070 314 A CA 1.045 53.096 52.037 0.023 0.000 0.770 314 A CB -0.220 18.785 19.000 0.010 0.000 1.008 314 A HN 1.181 nan 8.150 nan 0.000 0.497 315 G N 1.363 110.178 108.800 0.025 0.000 2.234 315 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 315 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 315 G C 0.088 175.020 174.900 0.053 0.000 0.987 315 G CA 0.530 45.649 45.100 0.032 0.000 0.625 315 G HN 0.889 nan 8.290 nan 0.000 0.532 316 D N 0.396 120.843 120.400 0.079 0.000 2.443 316 D HA 0.471 5.111 4.640 0.000 0.000 0.239 316 D C 0.729 177.079 176.300 0.083 0.000 1.136 316 D CA 0.349 54.424 54.000 0.126 0.000 0.879 316 D CB 0.645 41.586 40.800 0.236 0.000 1.195 316 D HN 0.355 nan 8.370 nan 0.000 0.443 317 I N 2.898 123.522 120.570 0.091 0.000 2.404 317 I HA 0.296 4.466 4.170 0.000 0.000 0.293 317 I C -0.053 176.107 176.117 0.072 0.000 0.992 317 I CA -0.690 60.645 61.300 0.058 0.000 1.149 317 I CB 1.439 39.465 38.000 0.044 0.000 1.315 317 I HN 0.123 nan 8.210 nan 0.000 0.446 318 I N 6.841 127.437 120.570 0.043 0.000 2.321 318 I HA 0.254 4.424 4.170 0.000 0.000 0.291 318 I C -0.679 175.465 176.117 0.045 0.000 0.998 318 I CA -0.595 60.737 61.300 0.053 0.000 1.227 318 I CB 1.527 39.534 38.000 0.012 0.000 1.368 318 I HN 0.331 nan 8.210 nan 0.000 0.466 319 L N 7.251 128.506 121.223 0.053 0.000 2.287 319 L HA 0.840 5.180 4.340 0.000 0.000 0.287 319 L C -0.025 176.878 176.870 0.054 0.000 1.022 319 L CA 0.354 55.221 54.840 0.045 0.000 0.814 319 L CB 1.088 43.170 42.059 0.038 0.000 1.217 319 L HN 0.640 nan 8.230 nan 0.000 0.420 320 G N 4.774 113.607 108.800 0.055 0.000 2.788 320 G HA2 0.684 4.644 3.960 0.000 0.000 0.293 320 G HA3 0.684 4.644 3.960 0.000 0.000 0.293 320 G C -1.682 173.264 174.900 0.076 0.000 1.392 320 G CA -0.617 44.524 45.100 0.069 0.000 0.810 320 G HN 0.513 nan 8.290 nan 0.000 0.508 321 I N 0.020 120.648 120.570 0.095 0.000 2.569 321 I HA 0.715 4.885 4.170 0.000 0.000 0.290 321 I C 0.299 176.477 176.117 0.102 0.000 1.088 321 I CA -0.410 60.956 61.300 0.110 0.000 1.047 321 I CB 2.393 40.504 38.000 0.186 0.000 1.237 321 I HN 0.947 nan 8.210 nan 0.000 0.421 322 G N 4.278 113.125 108.800 0.078 0.000 2.495 322 G HA2 0.428 4.388 3.960 0.000 0.000 0.294 322 G HA3 0.428 4.388 3.960 0.000 0.000 0.294 322 G C -1.814 173.112 174.900 0.043 0.000 1.397 322 G CA -0.896 44.242 45.100 0.064 0.000 0.790 322 G HN 0.410 nan 8.290 nan 0.000 0.486 323 K N 0.801 121.220 120.400 0.033 0.000 2.126 323 K HA 0.395 4.715 4.320 0.000 0.000 0.257 323 K C -1.641 174.966 176.600 0.012 0.000 1.007 323 K CA -1.470 54.829 56.287 0.021 0.000 0.928 323 K CB 1.381 33.891 32.500 0.017 0.000 1.013 323 K HN 0.065 nan 8.250 nan 0.000 0.473 324 P HA -0.333 nan 4.420 nan 0.000 0.219 324 P C 1.064 178.366 177.300 0.003 0.000 1.161 324 P CA 1.643 64.746 63.100 0.005 0.000 0.909 324 P CB 0.135 31.836 31.700 0.002 0.000 0.793 325 E N 0.269 120.469 120.200 0.001 0.000 2.208 325 E HA -0.194 4.156 4.350 0.000 0.000 0.193 325 E C 1.666 178.263 176.600 -0.006 0.000 0.988 325 E CA 1.307 57.706 56.400 -0.003 0.000 0.828 325 E CB -0.868 28.829 29.700 -0.005 0.000 0.763 325 E HN 0.354 nan 8.360 nan 0.000 0.478 326 E N 0.528 120.724 120.200 -0.006 0.000 2.106 326 E HA -0.052 4.298 4.350 0.000 0.000 0.192 326 E C 2.281 178.879 176.600 -0.003 0.000 0.984 326 E CA 0.998 57.390 56.400 -0.013 0.000 0.806 326 E CB -0.080 29.615 29.700 -0.008 0.000 0.750 326 E HN 0.333 nan 8.360 nan 0.000 0.458 327 I N 1.155 121.729 120.570 0.007 0.000 2.353 327 I HA -0.187 3.983 4.170 0.000 0.000 0.248 327 I C 2.250 178.375 176.117 0.013 0.000 1.119 327 I CA 0.667 61.975 61.300 0.013 0.000 1.417 327 I CB -0.016 37.993 38.000 0.014 0.000 1.078 327 I HN -0.032 nan 8.210 nan 0.000 0.421 328 E N 1.034 121.239 120.200 0.008 0.000 2.077 328 E HA -0.192 4.158 4.350 0.000 0.000 0.193 328 E C 2.253 178.863 176.600 0.016 0.000 0.989 328 E CA 1.090 57.496 56.400 0.010 0.000 0.800 328 E CB -0.309 29.394 29.700 0.006 0.000 0.746 328 E HN 0.444 nan 8.360 nan 0.000 0.452 329 R N 0.348 120.854 120.500 0.010 0.000 2.127 329 R HA -0.103 4.237 4.340 0.000 0.000 0.238 329 R C 2.550 178.879 176.300 0.047 0.000 1.134 329 R CA 0.799 56.907 56.100 0.014 0.000 0.975 329 R CB -0.450 29.837 30.300 -0.020 0.000 0.865 329 R HN 0.177 nan 8.270 nan 0.000 0.447 330 L N 1.149 122.397 121.223 0.043 0.000 2.109 330 L HA -0.139 4.201 4.340 0.000 0.000 0.207 330 L C 1.960 178.876 176.870 0.077 0.000 1.086 330 L CA 1.518 56.405 54.840 0.080 0.000 0.760 330 L CB -0.040 42.051 42.059 0.053 0.000 0.910 330 L HN -0.003 nan 8.230 nan 0.000 0.437 331 K N -0.265 120.160 120.400 0.041 0.000 2.097 331 K HA -0.123 4.197 4.320 0.000 0.000 0.206 331 K C 1.804 178.417 176.600 0.023 0.000 1.049 331 K CA 1.450 57.749 56.287 0.021 0.000 0.933 331 K CB -0.135 32.372 32.500 0.011 0.000 0.717 331 K HN 0.366 nan 8.250 nan 0.000 0.442 332 N N 0.398 119.125 118.700 0.044 0.000 2.080 332 N HA -0.183 4.557 4.740 0.000 0.000 0.189 332 N C 1.645 177.197 175.510 0.070 0.000 1.036 332 N CA 1.120 54.198 53.050 0.047 0.000 0.846 332 N CB -0.609 37.910 38.487 0.053 0.000 1.015 332 N HN 0.196 nan 8.380 nan 0.000 0.423 333 Y N 0.896 121.180 120.300 -0.027 0.000 2.403 333 Y HA 0.015 4.565 4.550 0.000 0.000 0.291 333 Y C 1.845 177.719 175.900 -0.043 0.000 1.143 333 Y CA 0.895 58.977 58.100 -0.030 0.000 1.257 333 Y CB -0.045 38.398 38.460 -0.028 0.000 0.984 333 Y HN 0.027 nan 8.280 nan 0.000 0.550 334 I N -0.300 120.217 120.570 -0.089 0.000 3.860 334 I HA -0.006 4.164 4.170 0.000 0.000 0.319 334 I C 1.189 177.211 176.117 -0.157 0.000 1.279 334 I CA 0.842 62.032 61.300 -0.183 0.000 1.220 334 I CB -0.866 37.076 38.000 -0.098 0.000 1.027 334 I HN 0.347 nan 8.210 nan 0.000 0.428 335 S N 0.617 116.252 115.700 -0.107 0.000 2.589 335 S HA 0.787 5.257 4.470 0.000 0.000 0.272 335 S C 0.599 175.152 174.600 -0.077 0.000 1.096 335 S CA 0.227 58.381 58.200 -0.077 0.000 0.985 335 S CB 1.254 64.429 63.200 -0.042 0.000 1.278 335 S HN 0.565 nan 8.310 nan 0.000 0.528 336 A N 0.000 122.790 122.820 -0.049 0.000 2.254 336 A HA 0.000 4.320 4.320 0.000 0.000 0.244 336 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 336 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486