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_B 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 0.000 174.647 174.600 0.078 0.000 1.055 115 S CA 0.000 58.247 58.200 0.078 0.000 1.107 115 S CB 0.000 63.231 63.200 0.052 0.000 0.593 116 R N 1.728 122.304 120.500 0.126 0.000 2.629 116 R HA 0.326 4.666 4.340 -0.000 0.000 0.408 116 R C 0.057 176.438 176.300 0.134 0.000 1.057 116 R CA -0.510 55.643 56.100 0.089 0.000 1.119 116 R CB -0.604 29.741 30.300 0.074 0.000 1.403 116 R HN 0.646 nan 8.270 nan 0.000 0.576 117 H N -1.225 117.894 119.070 0.081 0.000 2.505 117 H HA 0.589 5.144 4.556 -0.000 0.000 0.351 117 H C -0.610 174.793 175.328 0.126 0.000 1.151 117 H CA -1.018 55.116 56.048 0.144 0.000 1.339 117 H CB 1.500 31.382 29.762 0.200 0.000 1.483 117 H HN -0.116 nan 8.280 nan 0.000 0.558 118 V N 3.317 123.316 119.914 0.142 0.000 2.628 118 V HA 0.307 4.427 4.120 -0.000 0.000 0.306 118 V C -0.398 175.802 176.094 0.177 0.000 1.045 118 V CA -0.944 61.395 62.300 0.065 0.000 0.905 118 V CB 1.809 33.680 31.823 0.080 0.000 0.997 118 V HN 0.714 nan 8.190 nan 0.000 0.436 119 V N 5.610 125.584 119.914 0.099 0.000 2.459 119 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 119 V C -0.315 175.851 176.094 0.121 0.000 1.029 119 V CA -0.453 61.937 62.300 0.150 0.000 0.874 119 V CB 1.742 33.621 31.823 0.093 0.000 0.985 119 V HN 0.659 nan 8.190 nan 0.000 0.438 120 I N 3.555 124.220 120.570 0.159 0.000 2.389 120 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 120 I C -0.492 175.719 176.117 0.157 0.000 0.999 120 I CA -0.201 61.192 61.300 0.154 0.000 1.129 120 I CB 1.617 39.740 38.000 0.205 0.000 1.288 120 I HN 0.543 nan 8.210 nan 0.000 0.444 121 C N 5.672 125.043 119.300 0.119 0.000 2.265 121 C HA 0.811 5.271 4.460 -0.000 0.000 0.332 121 C C 0.827 175.900 174.990 0.139 0.000 1.248 121 C CA -0.228 58.855 59.018 0.110 0.000 1.727 121 C CB -0.491 27.286 27.740 0.061 0.000 2.348 121 C HN 1.088 nan 8.230 nan 0.000 0.519 122 G N 2.968 111.882 108.800 0.190 0.000 2.712 122 G HA2 0.003 3.963 3.960 -0.000 0.000 0.683 122 G HA3 0.003 3.963 3.960 -0.000 0.000 0.683 122 G C -1.145 173.967 174.900 0.354 0.000 1.320 122 G CA -0.330 44.904 45.100 0.224 0.000 0.847 122 G HN 1.035 nan 8.290 nan 0.000 0.553 123 W N 1.455 122.807 121.300 0.086 0.000 3.405 123 W HA 0.600 5.260 4.660 -0.000 0.000 0.329 123 W C -0.061 176.495 176.519 0.061 0.000 1.142 123 W CA 0.076 57.468 57.345 0.078 0.000 1.235 123 W CB 1.816 31.328 29.460 0.088 0.000 1.341 123 W HN 1.683 nan 8.180 nan 0.000 0.481 124 S N 2.040 117.365 115.700 -0.625 0.000 2.672 124 S HA 0.194 4.664 4.470 -0.000 0.000 0.271 124 S C 0.180 174.419 174.600 -0.601 0.000 1.171 124 S CA -0.518 57.427 58.200 -0.426 0.000 0.817 124 S CB 2.256 65.361 63.200 -0.159 0.000 1.150 124 S HN 0.481 nan 8.310 nan 0.000 0.478 125 E N 1.298 121.298 120.200 -0.333 0.000 2.118 125 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 125 E C 1.875 178.319 176.600 -0.262 0.000 0.992 125 E CA 1.940 58.174 56.400 -0.276 0.000 0.804 125 E CB -0.542 29.067 29.700 -0.151 0.000 0.741 125 E HN 0.534 nan 8.360 nan 0.000 0.458 126 S N -0.915 114.661 115.700 -0.206 0.000 2.368 126 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 126 S C 2.026 176.503 174.600 -0.205 0.000 1.044 126 S CA 2.229 60.336 58.200 -0.155 0.000 1.062 126 S CB -0.708 62.440 63.200 -0.087 0.000 0.931 126 S HN 0.721 nan 8.310 nan 0.000 0.440 127 T N -0.090 114.267 114.554 -0.327 0.000 2.985 127 T HA 0.055 4.405 4.350 -0.000 0.000 0.266 127 T C 1.725 176.165 174.700 -0.434 0.000 1.076 127 T CA 0.898 62.808 62.100 -0.316 0.000 1.135 127 T CB -0.380 68.323 68.868 -0.276 0.000 0.890 127 T HN 0.224 nan 8.240 nan 0.000 0.480 128 L N 1.347 122.155 121.223 -0.692 0.000 2.046 128 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 128 L C 2.475 179.254 176.870 -0.150 0.000 1.077 128 L CA 1.830 56.415 54.840 -0.425 0.000 0.747 128 L CB -0.820 41.028 42.059 -0.351 0.000 0.896 128 L HN 0.115 nan 8.230 nan 0.000 0.432 129 E N -0.918 119.191 120.200 -0.152 0.000 2.046 129 E HA -0.227 4.122 4.350 -0.000 0.000 0.190 129 E C 2.374 178.944 176.600 -0.050 0.000 0.982 129 E CA 1.312 57.663 56.400 -0.080 0.000 0.800 129 E CB -0.990 28.661 29.700 -0.081 0.000 0.756 129 E HN 0.669 nan 8.360 nan 0.000 0.449 130 C N 0.879 120.144 119.300 -0.057 0.000 2.391 130 C HA -0.146 4.314 4.460 -0.000 0.000 0.276 130 C C 2.767 177.762 174.990 0.008 0.000 1.217 130 C CA 0.755 59.760 59.018 -0.022 0.000 1.766 130 C CB -1.236 26.492 27.740 -0.020 0.000 2.046 130 C HN 0.374 nan 8.230 nan 0.000 0.475 131 L N 0.180 121.416 121.223 0.023 0.000 2.265 131 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 131 L C 2.926 179.823 176.870 0.045 0.000 1.117 131 L CA 1.178 56.056 54.840 0.064 0.000 0.782 131 L CB -0.538 41.602 42.059 0.135 0.000 0.914 131 L HN 0.389 nan 8.230 nan 0.000 0.441 132 R N -0.024 120.491 120.500 0.025 0.000 2.097 132 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 132 R C 1.405 177.715 176.300 0.017 0.000 1.135 132 R CA 1.611 57.722 56.100 0.018 0.000 0.934 132 R CB -0.244 30.058 30.300 0.004 0.000 0.846 132 R HN 0.399 nan 8.270 nan 0.000 0.431 133 E N 0.471 120.679 120.200 0.013 0.000 2.403 133 E HA 0.084 4.434 4.350 -0.000 0.000 0.187 133 E C 0.149 176.761 176.600 0.020 0.000 1.073 133 E CA 0.310 56.718 56.400 0.013 0.000 0.888 133 E CB 0.213 29.918 29.700 0.008 0.000 1.035 133 E HN 0.305 nan 8.360 nan 0.000 0.471 134 L N -0.374 120.865 121.223 0.027 0.000 2.279 134 L HA 0.412 4.752 4.340 -0.000 0.000 0.262 134 L C 1.240 178.128 176.870 0.031 0.000 1.019 134 L CA -0.891 53.969 54.840 0.033 0.000 0.823 134 L CB 1.586 43.671 42.059 0.043 0.000 1.358 134 L HN -0.157 nan 8.230 nan 0.000 0.432 135 R N 0.637 121.156 120.500 0.031 0.000 2.115 135 R HA 0.055 4.395 4.340 -0.000 0.000 0.226 135 R C 1.208 177.517 176.300 0.015 0.000 1.100 135 R CA 1.742 57.857 56.100 0.025 0.000 0.980 135 R CB -0.226 30.091 30.300 0.030 0.000 0.875 135 R HN 0.956 nan 8.270 nan 0.000 0.445 136 G N -1.560 107.248 108.800 0.013 0.000 2.527 136 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.218 136 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.218 136 G C 1.217 176.079 174.900 -0.063 0.000 1.177 136 G CA 0.763 45.857 45.100 -0.009 0.000 0.695 136 G HN 0.489 nan 8.290 nan 0.000 0.517 137 S N 1.442 117.112 115.700 -0.050 0.000 2.402 137 S HA 0.027 4.497 4.470 -0.000 0.000 0.229 137 S C 1.637 176.175 174.600 -0.103 0.000 1.021 137 S CA 1.806 59.957 58.200 -0.082 0.000 0.974 137 S CB -0.318 62.865 63.200 -0.029 0.000 0.800 137 S HN 1.018 nan 8.310 nan 0.000 0.484 138 E N 0.816 121.009 120.200 -0.012 0.000 2.419 138 E HA 0.338 4.687 4.350 -0.000 0.000 0.190 138 E C -0.567 176.122 176.600 0.148 0.000 1.040 138 E CA -0.303 56.165 56.400 0.113 0.000 0.900 138 E CB 0.197 29.983 29.700 0.143 0.000 1.054 138 E HN 0.265 nan 8.360 nan 0.000 0.462 139 V N 1.537 121.417 119.914 -0.058 0.000 2.459 139 V HA 0.362 4.481 4.120 -0.000 0.000 0.295 139 V C -0.991 174.974 176.094 -0.216 0.000 1.029 139 V CA -0.706 61.603 62.300 0.014 0.000 0.874 139 V CB 0.751 32.598 31.823 0.040 0.000 0.985 139 V HN 0.155 nan 8.190 nan 0.000 0.438 140 F N 3.343 123.362 119.950 0.115 0.000 2.460 140 F HA 0.561 5.087 4.527 -0.001 0.000 0.341 140 F C 0.001 175.856 175.800 0.091 0.000 1.130 140 F CA -0.795 57.259 58.000 0.090 0.000 0.962 140 F CB 1.946 40.995 39.000 0.082 0.000 1.171 140 F HN 0.163 nan 8.300 nan 0.000 0.436 141 V N 5.277 125.316 119.914 0.207 0.000 2.383 141 V HA 0.325 4.445 4.120 -0.000 0.000 0.275 141 V C -0.487 175.666 176.094 0.099 0.000 1.036 141 V CA -0.640 61.787 62.300 0.213 0.000 0.889 141 V CB 1.439 33.416 31.823 0.257 0.000 0.985 141 V HN 0.520 nan 8.190 nan 0.000 0.459 142 L N 5.878 127.149 121.223 0.080 0.000 2.272 142 L HA 0.898 5.238 4.340 -0.000 0.000 0.289 142 L C 0.007 176.913 176.870 0.059 0.000 1.032 142 L CA 0.189 55.007 54.840 -0.036 0.000 0.810 142 L CB 0.929 42.979 42.059 -0.015 0.000 1.205 142 L HN 0.758 nan 8.230 nan 0.000 0.422 143 A N 4.027 126.876 122.820 0.049 0.000 2.549 143 A HA 0.492 4.812 4.320 -0.000 0.000 0.297 143 A C 0.395 178.137 177.584 0.263 0.000 1.061 143 A CA -0.504 51.669 52.037 0.227 0.000 0.690 143 A CB 1.150 20.394 19.000 0.407 0.000 1.287 143 A HN 0.711 nan 8.150 nan 0.000 0.402 144 E N 0.236 120.570 120.200 0.224 0.000 2.107 144 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 144 E C -0.303 176.520 176.600 0.373 0.000 0.982 144 E CA 0.950 57.482 56.400 0.220 0.000 0.809 144 E CB 0.177 29.955 29.700 0.130 0.000 0.756 144 E HN 0.692 nan 8.360 nan 0.000 0.459 145 D N 1.103 121.678 120.400 0.291 0.000 2.325 145 D HA -0.020 4.620 4.640 -0.000 0.000 0.251 145 D C 0.874 177.239 176.300 0.108 0.000 1.196 145 D CA 0.112 54.230 54.000 0.196 0.000 0.866 145 D CB 0.824 41.700 40.800 0.126 0.000 1.101 145 D HN -0.145 nan 8.370 nan 0.000 0.476 146 E N 2.942 123.119 120.200 -0.038 0.000 2.219 146 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 146 E C 0.938 177.368 176.600 -0.284 0.000 0.998 146 E CA 0.650 56.885 56.400 -0.276 0.000 0.818 146 E CB 0.201 29.717 29.700 -0.306 0.000 0.741 146 E HN 0.541 nan 8.360 nan 0.000 0.477 147 N N 0.382 118.979 118.700 -0.172 0.000 2.348 147 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 147 N C 1.818 177.161 175.510 -0.279 0.000 1.019 147 N CA 0.503 53.447 53.050 -0.176 0.000 0.880 147 N CB -0.136 38.304 38.487 -0.079 0.000 0.965 147 N HN 0.051 nan 8.380 nan 0.000 0.437 148 V N 1.246 120.948 119.914 -0.354 0.000 2.626 148 V HA -0.153 3.967 4.120 -0.000 0.000 0.252 148 V C 2.527 178.049 176.094 -0.954 0.000 1.067 148 V CA 1.017 62.987 62.300 -0.550 0.000 1.081 148 V CB -0.444 31.188 31.823 -0.318 0.000 0.686 148 V HN 0.286 nan 8.190 nan 0.000 0.468 149 R N 0.578 120.344 120.500 -1.224 0.000 2.097 149 R HA -0.237 4.103 4.340 -0.000 0.000 0.236 149 R C 2.406 178.317 176.300 -0.648 0.000 1.135 149 R CA 2.089 57.426 56.100 -1.271 0.000 0.934 149 R CB -0.225 29.539 30.300 -0.893 0.000 0.846 149 R HN 0.438 nan 8.270 nan 0.000 0.431 150 K N 0.205 120.340 120.400 -0.441 0.000 2.097 150 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 150 K C 2.172 178.608 176.600 -0.272 0.000 1.049 150 K CA 1.673 57.791 56.287 -0.281 0.000 0.933 150 K CB -0.026 32.358 32.500 -0.193 0.000 0.717 150 K HN 0.257 nan 8.250 nan 0.000 0.442 151 K N 0.457 120.651 120.400 -0.343 0.000 2.057 151 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 151 K C 2.115 178.463 176.600 -0.419 0.000 1.050 151 K CA 1.047 57.166 56.287 -0.279 0.000 0.935 151 K CB -0.075 32.284 32.500 -0.234 0.000 0.715 151 K HN -0.070 nan 8.250 nan 0.000 0.439 152 V N 2.005 121.479 119.914 -0.733 0.000 2.307 152 V HA -0.214 3.905 4.120 -0.000 0.000 0.245 152 V C 2.216 178.129 176.094 -0.301 0.000 1.045 152 V CA 1.545 63.433 62.300 -0.688 0.000 1.024 152 V CB -0.369 31.075 31.823 -0.632 0.000 0.651 152 V HN 0.280 nan 8.190 nan 0.000 0.449 153 L N -0.582 120.485 121.223 -0.259 0.000 2.191 153 L HA -0.152 4.187 4.340 -0.000 0.000 0.212 153 L C 2.678 179.487 176.870 -0.102 0.000 1.103 153 L CA 1.427 56.177 54.840 -0.150 0.000 0.769 153 L CB -0.536 41.440 42.059 -0.139 0.000 0.908 153 L HN 0.266 nan 8.230 nan 0.000 0.438 154 R N -0.808 119.631 120.500 -0.102 0.000 2.189 154 R HA -0.026 4.314 4.340 -0.000 0.000 0.218 154 R C 2.004 178.301 176.300 -0.005 0.000 1.074 154 R CA 0.917 56.989 56.100 -0.046 0.000 0.991 154 R CB -0.048 30.231 30.300 -0.036 0.000 0.883 154 R HN 0.207 nan 8.270 nan 0.000 0.457 155 S N -0.584 115.121 115.700 0.009 0.000 2.593 155 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 155 S C 1.082 175.706 174.600 0.040 0.000 0.966 155 S CA 0.561 58.807 58.200 0.078 0.000 0.914 155 S CB 1.060 64.397 63.200 0.228 0.000 0.776 155 S HN 0.625 nan 8.310 nan 0.000 0.523 156 G N 1.187 109.982 108.800 -0.009 0.000 2.136 156 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.242 156 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.242 156 G C 0.096 174.970 174.900 -0.043 0.000 0.989 156 G CA 0.069 45.155 45.100 -0.023 0.000 0.682 156 G HN 0.834 nan 8.290 nan 0.000 0.522 157 A N -0.558 122.229 122.820 -0.054 0.000 2.288 157 A HA 0.795 5.115 4.320 -0.000 0.000 0.328 157 A C 0.289 177.783 177.584 -0.150 0.000 1.123 157 A CA -0.622 51.356 52.037 -0.097 0.000 0.861 157 A CB 0.704 19.688 19.000 -0.026 0.000 1.272 157 A HN 0.294 nan 8.150 nan 0.000 0.490 158 N N -0.382 118.153 118.700 -0.276 0.000 2.508 158 N HA 0.461 5.200 4.740 -0.000 0.000 0.285 158 N C -1.675 173.825 175.510 -0.018 0.000 1.144 158 N CA 0.143 53.043 53.050 -0.249 0.000 0.978 158 N CB 1.547 39.639 38.487 -0.658 0.000 1.180 158 N HN 0.518 nan 8.380 nan 0.000 0.484 159 F N 1.272 121.176 119.950 -0.077 0.000 2.493 159 F HA 0.393 4.920 4.527 -0.001 0.000 0.329 159 F C -0.986 174.853 175.800 0.065 0.000 1.126 159 F CA -0.753 57.230 58.000 -0.029 0.000 0.937 159 F CB 1.061 39.998 39.000 -0.105 0.000 1.146 159 F HN 0.066 nan 8.300 nan 0.000 0.442 160 V N 5.727 125.258 119.914 -0.637 0.000 2.417 160 V HA 0.238 4.357 4.120 -0.000 0.000 0.291 160 V C -0.252 175.219 176.094 -1.039 0.000 1.024 160 V CA -0.762 61.204 62.300 -0.557 0.000 0.861 160 V CB 1.304 33.004 31.823 -0.206 0.000 0.985 160 V HN 0.798 nan 8.190 nan 0.000 0.436 161 H N 3.487 122.087 119.070 -0.783 0.000 2.846 161 H HA 0.612 5.168 4.556 -0.001 0.000 0.278 161 H C 0.247 175.453 175.328 -0.203 0.000 1.117 161 H CA 0.263 56.060 56.048 -0.418 0.000 1.406 161 H CB 0.713 30.458 29.762 -0.028 0.000 1.445 161 H HN 0.907 nan 8.280 nan 0.000 0.469 162 G N 3.417 112.102 108.800 -0.192 0.000 2.600 162 G HA2 0.012 3.971 3.960 -0.000 0.000 0.293 162 G HA3 0.012 3.971 3.960 -0.000 0.000 0.293 162 G C -1.647 173.186 174.900 -0.112 0.000 1.408 162 G CA -0.752 44.231 45.100 -0.195 0.000 0.782 162 G HN 0.542 nan 8.290 nan 0.000 0.482 163 D N 0.499 120.841 120.400 -0.096 0.000 2.359 163 D HA 0.400 5.040 4.640 -0.000 0.000 0.230 163 D C -1.200 175.069 176.300 -0.053 0.000 1.118 163 D CA -2.276 51.692 54.000 -0.053 0.000 0.844 163 D CB 2.056 42.826 40.800 -0.050 0.000 1.059 163 D HN 0.026 nan 8.370 nan 0.000 0.493 164 P HA -0.063 nan 4.420 nan 0.000 0.237 164 P C 0.954 178.200 177.300 -0.089 0.000 1.178 164 P CA 0.696 63.772 63.100 -0.040 0.000 0.766 164 P CB 0.009 31.710 31.700 0.001 0.000 0.876 165 T N -3.760 110.726 114.554 -0.112 0.000 3.065 165 T HA 0.069 4.419 4.350 -0.000 0.000 0.252 165 T C 0.993 175.512 174.700 -0.302 0.000 1.099 165 T CA -0.199 61.737 62.100 -0.272 0.000 1.063 165 T CB -0.286 68.475 68.868 -0.177 0.000 0.948 165 T HN -0.017 nan 8.240 nan 0.000 0.506 166 R N 1.129 121.539 120.500 -0.150 0.000 2.202 166 R HA 0.484 4.824 4.340 -0.000 0.000 0.334 166 R C 1.019 177.261 176.300 -0.097 0.000 1.036 166 R CA -0.319 55.718 56.100 -0.106 0.000 0.878 166 R CB 0.626 30.886 30.300 -0.066 0.000 1.067 166 R HN -0.012 nan 8.270 nan 0.000 0.457 167 V N 3.042 122.903 119.914 -0.089 0.000 2.250 167 V HA -0.357 3.762 4.120 -0.000 0.000 0.250 167 V C 2.190 178.251 176.094 -0.055 0.000 1.060 167 V CA 2.513 64.772 62.300 -0.068 0.000 1.030 167 V CB -0.689 31.106 31.823 -0.047 0.000 0.643 167 V HN 0.990 nan 8.190 nan 0.000 0.445 168 S N -0.574 115.097 115.700 -0.048 0.000 2.419 168 S HA -0.247 4.223 4.470 -0.000 0.000 0.233 168 S C 1.623 176.190 174.600 -0.054 0.000 1.016 168 S CA 1.684 59.856 58.200 -0.045 0.000 0.974 168 S CB -0.499 62.677 63.200 -0.039 0.000 0.786 168 S HN 0.622 nan 8.310 nan 0.000 0.492 169 D N 1.604 121.967 120.400 -0.063 0.000 2.162 169 D HA 0.116 4.756 4.640 -0.000 0.000 0.203 169 D C 1.949 178.209 176.300 -0.067 0.000 0.967 169 D CA 0.726 54.683 54.000 -0.071 0.000 0.840 169 D CB -0.334 40.417 40.800 -0.081 0.000 0.972 169 D HN 0.382 nan 8.370 nan 0.000 0.482 170 L N 0.911 122.097 121.223 -0.062 0.000 2.046 170 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 170 L C 2.317 179.158 176.870 -0.047 0.000 1.077 170 L CA 1.179 55.988 54.840 -0.051 0.000 0.747 170 L CB -0.294 41.733 42.059 -0.053 0.000 0.896 170 L HN -0.005 nan 8.230 nan 0.000 0.432 171 E N 0.260 120.431 120.200 -0.048 0.000 2.085 171 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 171 E C 2.097 178.664 176.600 -0.056 0.000 0.994 171 E CA 1.584 57.957 56.400 -0.045 0.000 0.801 171 E CB -0.033 29.642 29.700 -0.041 0.000 0.743 171 E HN 0.453 nan 8.360 nan 0.000 0.453 172 K N 0.447 120.809 120.400 -0.063 0.000 2.366 172 K HA 0.073 4.392 4.320 -0.000 0.000 0.198 172 K C 1.666 178.207 176.600 -0.098 0.000 1.044 172 K CA 1.009 57.249 56.287 -0.077 0.000 0.973 172 K CB 0.216 32.675 32.500 -0.070 0.000 0.767 172 K HN 0.015 nan 8.250 nan 0.000 0.475 173 A N 1.367 124.135 122.820 -0.085 0.000 2.238 173 A HA 0.064 4.383 4.320 -0.000 0.000 0.208 173 A C -0.039 177.478 177.584 -0.111 0.000 1.177 173 A CA 0.177 52.160 52.037 -0.091 0.000 0.804 173 A CB -0.398 18.578 19.000 -0.039 0.000 0.823 173 A HN 0.573 nan 8.150 nan 0.000 0.482 174 N N -1.606 117.041 118.700 -0.089 0.000 2.815 174 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 174 N C 0.817 176.379 175.510 0.087 0.000 1.114 174 N CA 0.796 53.830 53.050 -0.025 0.000 0.717 174 N CB -1.832 36.569 38.487 -0.142 0.000 1.074 174 N HN 0.232 nan 8.380 nan 0.000 0.555 175 V N 0.144 120.066 119.914 0.014 0.000 2.370 175 V HA -0.228 3.891 4.120 -0.000 0.000 0.252 175 V C 1.627 177.712 176.094 -0.014 0.000 1.068 175 V CA 1.957 64.252 62.300 -0.008 0.000 1.061 175 V CB -0.273 31.539 31.823 -0.019 0.000 0.656 175 V HN 0.384 nan 8.190 nan 0.000 0.455 176 R N 0.042 120.543 120.500 0.002 0.000 2.370 176 R HA 0.355 4.694 4.340 -0.000 0.000 0.309 176 R C 1.142 177.451 176.300 0.015 0.000 1.059 176 R CA 0.785 56.885 56.100 -0.001 0.000 0.981 176 R CB 0.152 30.450 30.300 -0.003 0.000 0.972 176 R HN 0.443 nan 8.270 nan 0.000 0.437 177 G N 2.544 111.340 108.800 -0.008 0.000 2.203 177 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.263 177 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.263 177 G C 0.210 175.083 174.900 -0.045 0.000 1.012 177 G CA 0.299 45.396 45.100 -0.006 0.000 0.749 177 G HN 0.911 nan 8.290 nan 0.000 0.512 178 A N -0.744 121.980 122.820 -0.160 0.000 2.346 178 A HA 0.709 5.029 4.320 -0.000 0.000 0.252 178 A C 1.474 178.908 177.584 -0.249 0.000 1.089 178 A CA 0.932 52.681 52.037 -0.480 0.000 0.797 178 A CB 0.224 18.892 19.000 -0.554 0.000 1.047 178 A HN 0.542 nan 8.150 nan 0.000 0.494 179 R N -0.314 120.040 120.500 -0.243 0.000 2.075 179 R HA 0.161 4.500 4.340 -0.000 0.000 0.232 179 R C 0.429 176.685 176.300 -0.073 0.000 1.126 179 R CA 1.525 57.564 56.100 -0.101 0.000 0.963 179 R CB -0.108 30.158 30.300 -0.056 0.000 0.858 179 R HN 0.954 nan 8.270 nan 0.000 0.435 180 A N -0.681 122.090 122.820 -0.081 0.000 2.608 180 A HA 0.521 4.841 4.320 -0.000 0.000 0.292 180 A C -1.610 175.950 177.584 -0.040 0.000 1.066 180 A CA -0.739 51.272 52.037 -0.044 0.000 0.676 180 A CB 1.914 20.904 19.000 -0.017 0.000 1.277 180 A HN -0.015 nan 8.150 nan 0.000 0.413 181 V N 1.494 121.396 119.914 -0.020 0.000 2.540 181 V HA 0.532 4.652 4.120 -0.000 0.000 0.302 181 V C -0.539 175.562 176.094 0.013 0.000 1.035 181 V CA -0.255 62.044 62.300 -0.001 0.000 0.873 181 V CB 1.521 33.340 31.823 -0.007 0.000 0.992 181 V HN 0.694 nan 8.190 nan 0.000 0.428 182 I N 4.351 124.941 120.570 0.032 0.000 2.339 182 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 182 I C -0.626 175.516 176.117 0.042 0.000 0.994 182 I CA -0.633 60.688 61.300 0.035 0.000 1.191 182 I CB 1.918 39.945 38.000 0.044 0.000 1.343 182 I HN 0.303 nan 8.210 nan 0.000 0.458 183 V N 5.815 125.747 119.914 0.030 0.000 2.378 183 V HA 0.392 4.511 4.120 -0.000 0.000 0.288 183 V C -0.322 175.790 176.094 0.030 0.000 1.016 183 V CA -0.513 61.806 62.300 0.032 0.000 0.840 183 V CB 1.504 33.338 31.823 0.019 0.000 0.994 183 V HN 0.708 nan 8.190 nan 0.000 0.431 184 N N 5.302 124.028 118.700 0.043 0.000 2.725 184 N HA 0.410 5.150 4.740 -0.000 0.000 0.248 184 N C -0.865 174.675 175.510 0.050 0.000 1.402 184 N CA -0.224 52.847 53.050 0.036 0.000 0.766 184 N CB 0.493 38.996 38.487 0.027 0.000 1.223 184 N HN 0.571 nan 8.380 nan 0.000 0.515 185 L N 0.363 121.610 121.223 0.041 0.000 2.488 185 L HA 0.414 4.753 4.340 -0.000 0.000 0.249 185 L C 1.599 178.492 176.870 0.038 0.000 1.151 185 L CA -0.654 54.218 54.840 0.052 0.000 0.806 185 L CB 0.670 42.759 42.059 0.050 0.000 1.261 185 L HN 0.330 nan 8.230 nan 0.000 0.484 186 E N -0.097 120.131 120.200 0.047 0.000 2.427 186 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 186 E C 0.042 176.649 176.600 0.011 0.000 1.028 186 E CA 0.493 56.917 56.400 0.040 0.000 0.864 186 E CB 0.238 29.972 29.700 0.056 0.000 0.813 186 E HN 0.597 nan 8.360 nan 0.000 0.514 187 S N -0.528 115.172 115.700 0.001 0.000 2.556 187 S HA 0.200 4.670 4.470 -0.000 0.000 0.271 187 S C -0.014 174.570 174.600 -0.027 0.000 1.135 187 S CA -0.904 57.282 58.200 -0.022 0.000 0.858 187 S CB 1.958 65.155 63.200 -0.006 0.000 1.114 187 S HN -0.259 nan 8.310 nan 0.000 0.468 188 D N 1.865 122.234 120.400 -0.050 0.000 2.149 188 D HA -0.059 4.581 4.640 -0.000 0.000 0.198 188 D C 1.899 178.191 176.300 -0.013 0.000 0.990 188 D CA 1.675 55.649 54.000 -0.044 0.000 0.839 188 D CB -0.440 40.324 40.800 -0.061 0.000 0.948 188 D HN 0.546 nan 8.370 nan 0.000 0.460 189 S N 0.918 116.613 115.700 -0.008 0.000 2.359 189 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 189 S C 1.883 176.511 174.600 0.046 0.000 1.039 189 S CA 1.302 59.504 58.200 0.005 0.000 1.042 189 S CB -0.308 62.890 63.200 -0.004 0.000 0.915 189 S HN 0.421 nan 8.310 nan 0.000 0.439 190 E N 0.542 120.774 120.200 0.054 0.000 2.072 190 E HA -0.085 4.264 4.350 -0.000 0.000 0.191 190 E C 2.308 178.956 176.600 0.079 0.000 0.985 190 E CA 1.425 57.881 56.400 0.093 0.000 0.801 190 E CB -0.416 29.327 29.700 0.071 0.000 0.750 190 E HN 0.406 nan 8.360 nan 0.000 0.452 191 T N 1.583 116.162 114.554 0.041 0.000 2.607 191 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 191 T C 1.989 176.711 174.700 0.036 0.000 1.049 191 T CA 1.368 63.484 62.100 0.026 0.000 1.162 191 T CB -0.361 68.509 68.868 0.002 0.000 0.863 191 T HN 0.086 nan 8.240 nan 0.000 0.424 192 I N 0.069 120.663 120.570 0.040 0.000 2.118 192 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 192 I C 2.482 178.660 176.117 0.101 0.000 1.070 192 I CA 1.729 63.057 61.300 0.047 0.000 1.327 192 I CB -0.452 37.565 38.000 0.029 0.000 1.034 192 I HN 0.435 nan 8.210 nan 0.000 0.405 193 H N -0.347 118.719 119.070 -0.008 0.000 2.319 193 H HA -0.294 4.261 4.556 -0.001 0.000 0.299 193 H C 2.545 177.871 175.328 -0.003 0.000 1.092 193 H CA 1.794 57.839 56.048 -0.005 0.000 1.302 193 H CB 0.071 29.831 29.762 -0.004 0.000 1.373 193 H HN 0.574 nan 8.280 nan 0.000 0.497 194 C N 0.641 119.939 119.300 -0.004 0.000 2.432 194 C HA -0.125 4.334 4.460 -0.000 0.000 0.277 194 C C 2.739 177.705 174.990 -0.041 0.000 1.249 194 C CA 1.009 59.980 59.018 -0.078 0.000 1.725 194 C CB -1.302 26.418 27.740 -0.033 0.000 2.028 194 C HN 0.592 nan 8.230 nan 0.000 0.477 195 I N 0.901 121.470 120.570 -0.002 0.000 2.151 195 I HA -0.245 3.924 4.170 -0.000 0.000 0.243 195 I C 2.560 178.678 176.117 0.002 0.000 1.080 195 I CA 1.815 63.115 61.300 0.000 0.000 1.339 195 I CB -0.520 37.484 38.000 0.007 0.000 1.039 195 I HN 0.375 nan 8.210 nan 0.000 0.409 196 L N 0.438 121.676 121.223 0.024 0.000 2.042 196 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 196 L C 2.714 179.588 176.870 0.006 0.000 1.076 196 L CA 1.653 56.514 54.840 0.035 0.000 0.749 196 L CB -1.291 40.823 42.059 0.092 0.000 0.893 196 L HN 0.365 nan 8.230 nan 0.000 0.432 197 G N 0.361 109.140 108.800 -0.035 0.000 2.446 197 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.217 197 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.217 197 G C 1.568 176.442 174.900 -0.043 0.000 1.168 197 G CA 0.887 45.947 45.100 -0.067 0.000 0.771 197 G HN 0.282 nan 8.290 nan 0.000 0.551 198 I N 0.008 120.557 120.570 -0.036 0.000 2.179 198 I HA -0.122 4.047 4.170 -0.000 0.000 0.242 198 I C 2.961 179.067 176.117 -0.019 0.000 1.088 198 I CA 0.738 62.022 61.300 -0.027 0.000 1.357 198 I CB -0.135 37.852 38.000 -0.022 0.000 1.051 198 I HN -0.049 nan 8.210 nan 0.000 0.409 199 R N 0.974 121.466 120.500 -0.012 0.000 2.103 199 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 199 R C 2.170 178.466 176.300 -0.008 0.000 1.142 199 R CA 1.233 57.329 56.100 -0.008 0.000 0.960 199 R CB -0.781 29.518 30.300 -0.002 0.000 0.858 199 R HN 0.308 nan 8.270 nan 0.000 0.439 200 K N 0.459 120.854 120.400 -0.008 0.000 2.113 200 K HA -0.096 4.223 4.320 -0.000 0.000 0.208 200 K C 2.151 178.745 176.600 -0.011 0.000 1.047 200 K CA 1.290 57.573 56.287 -0.008 0.000 0.928 200 K CB -0.203 32.292 32.500 -0.007 0.000 0.716 200 K HN 0.214 nan 8.250 nan 0.000 0.446 201 I N -0.180 120.380 120.570 -0.016 0.000 2.333 201 I HA -0.125 4.045 4.170 -0.000 0.000 0.246 201 I C 0.632 176.740 176.117 -0.014 0.000 1.106 201 I CA 0.658 61.948 61.300 -0.017 0.000 1.411 201 I CB 0.164 38.151 38.000 -0.022 0.000 1.082 201 I HN -0.010 nan 8.210 nan 0.000 0.420 202 D N 0.129 120.521 120.400 -0.014 0.000 2.478 202 D HA 0.115 4.755 4.640 -0.000 0.000 0.240 202 D C 0.320 176.614 176.300 -0.011 0.000 1.364 202 D CA -0.185 53.808 54.000 -0.012 0.000 0.987 202 D CB 1.328 42.118 40.800 -0.015 0.000 1.328 202 D HN 0.047 nan 8.370 nan 0.000 0.584 203 E N 0.825 121.021 120.200 -0.008 0.000 2.204 203 E HA -0.130 4.219 4.350 -0.000 0.000 0.195 203 E C 1.415 178.011 176.600 -0.006 0.000 0.990 203 E CA 1.202 57.599 56.400 -0.006 0.000 0.821 203 E CB 0.427 30.124 29.700 -0.004 0.000 0.750 203 E HN 0.466 nan 8.360 nan 0.000 0.477 204 S N -0.556 115.140 115.700 -0.008 0.000 2.506 204 S HA 0.071 4.541 4.470 -0.000 0.000 0.219 204 S C 0.843 175.437 174.600 -0.011 0.000 1.031 204 S CA -0.458 57.738 58.200 -0.007 0.000 0.911 204 S CB 0.262 63.459 63.200 -0.006 0.000 0.812 204 S HN 0.050 nan 8.310 nan 0.000 0.497 205 V N 3.476 123.381 119.914 -0.016 0.000 2.720 205 V HA 0.140 4.259 4.120 -0.000 0.000 0.307 205 V C 0.593 176.676 176.094 -0.019 0.000 1.071 205 V CA -0.052 62.234 62.300 -0.023 0.000 1.199 205 V CB 0.127 31.931 31.823 -0.033 0.000 0.900 205 V HN 0.622 nan 8.190 nan 0.000 0.494 206 R N 5.951 126.439 120.500 -0.021 0.000 2.421 206 R HA 0.325 4.665 4.340 -0.000 0.000 0.305 206 R C -0.556 175.736 176.300 -0.014 0.000 1.039 206 R CA -0.013 56.078 56.100 -0.014 0.000 1.003 206 R CB 0.151 30.443 30.300 -0.012 0.000 0.959 206 R HN 0.747 nan 8.270 nan 0.000 0.427 207 I N 6.691 127.256 120.570 -0.009 0.000 2.362 207 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 207 I C -0.352 175.763 176.117 -0.003 0.000 0.994 207 I CA -0.727 60.569 61.300 -0.006 0.000 1.158 207 I CB 1.702 39.698 38.000 -0.006 0.000 1.315 207 I HN 0.541 nan 8.210 nan 0.000 0.451 208 I N 5.824 126.394 120.570 0.001 0.000 2.404 208 I HA 0.690 4.860 4.170 -0.000 0.000 0.293 208 I C -0.043 176.076 176.117 0.005 0.000 0.992 208 I CA -0.203 61.099 61.300 0.003 0.000 1.149 208 I CB 1.842 39.846 38.000 0.006 0.000 1.315 208 I HN 0.624 nan 8.210 nan 0.000 0.446 209 A N 5.111 127.932 122.820 0.001 0.000 2.449 209 A HA 0.605 4.925 4.320 -0.000 0.000 0.302 209 A C -1.029 176.554 177.584 -0.003 0.000 1.048 209 A CA -0.585 51.452 52.037 -0.000 0.000 0.708 209 A CB 1.603 20.599 19.000 -0.006 0.000 1.274 209 A HN 0.681 nan 8.150 nan 0.000 0.410 210 E N 1.098 121.298 120.200 -0.001 0.000 2.156 210 E HA 0.589 4.939 4.350 -0.000 0.000 0.279 210 E C -0.311 176.270 176.600 -0.031 0.000 0.965 210 E CA -0.435 55.965 56.400 0.000 0.000 0.789 210 E CB 1.417 31.129 29.700 0.021 0.000 1.098 210 E HN 0.831 nan 8.360 nan 0.000 0.397 211 A N 3.794 126.586 122.820 -0.045 0.000 2.325 211 A HA 0.231 4.551 4.320 -0.000 0.000 0.333 211 A C 0.585 178.067 177.584 -0.170 0.000 1.155 211 A CA -0.503 51.478 52.037 -0.093 0.000 0.814 211 A CB 1.394 20.343 19.000 -0.085 0.000 1.206 211 A HN 0.894 nan 8.150 nan 0.000 0.482 212 E N 1.260 121.297 120.200 -0.272 0.000 2.079 212 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 212 E C 0.239 176.668 176.600 -0.286 0.000 0.961 212 E CA 0.254 56.340 56.400 -0.523 0.000 0.823 212 E CB 0.168 29.512 29.700 -0.594 0.000 0.789 212 E HN 0.702 nan 8.360 nan 0.000 0.459 213 R N 0.156 120.565 120.500 -0.152 0.000 2.368 213 R HA 0.134 4.474 4.340 -0.000 0.000 0.302 213 R C 0.401 176.711 176.300 0.017 0.000 1.002 213 R CA -0.348 55.728 56.100 -0.039 0.000 0.929 213 R CB 0.779 31.062 30.300 -0.029 0.000 1.073 213 R HN 0.208 nan 8.270 nan 0.000 0.464 214 Y N 3.231 123.517 120.300 -0.023 0.000 2.114 214 Y HA -0.340 4.210 4.550 -0.000 0.000 0.282 214 Y C 2.202 178.095 175.900 -0.012 0.000 1.165 214 Y CA 2.431 60.527 58.100 -0.008 0.000 1.148 214 Y CB 0.169 38.631 38.460 0.004 0.000 0.972 214 Y HN 0.723 nan 8.280 nan 0.000 0.504 215 E N -0.878 119.416 120.200 0.155 0.000 2.267 215 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 215 E C 1.176 177.760 176.600 -0.025 0.000 0.998 215 E CA 1.466 57.914 56.400 0.079 0.000 0.830 215 E CB -0.453 29.298 29.700 0.085 0.000 0.751 215 E HN 0.498 nan 8.360 nan 0.000 0.491 216 N N 0.554 119.221 118.700 -0.054 0.000 2.353 216 N HA 0.100 4.840 4.740 -0.000 0.000 0.185 216 N C 1.743 177.191 175.510 -0.103 0.000 1.098 216 N CA 0.235 53.244 53.050 -0.068 0.000 0.872 216 N CB 0.051 38.504 38.487 -0.058 0.000 0.970 216 N HN 0.290 nan 8.380 nan 0.000 0.467 217 I N 1.182 121.647 120.570 -0.174 0.000 2.091 217 I HA -0.295 3.875 4.170 -0.000 0.000 0.239 217 I C 2.440 178.473 176.117 -0.139 0.000 1.061 217 I CA 1.373 62.557 61.300 -0.193 0.000 1.317 217 I CB -0.154 37.645 38.000 -0.335 0.000 1.031 217 I HN 0.010 nan 8.210 nan 0.000 0.401 218 E N 0.649 120.766 120.200 -0.139 0.000 2.160 218 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 218 E C 2.143 178.711 176.600 -0.054 0.000 0.991 218 E CA 1.432 57.782 56.400 -0.082 0.000 0.810 218 E CB -0.099 29.564 29.700 -0.061 0.000 0.742 218 E HN 0.407 nan 8.360 nan 0.000 0.466 219 Q N -0.545 119.224 119.800 -0.051 0.000 2.123 219 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 219 Q C 2.232 178.215 176.000 -0.028 0.000 0.966 219 Q CA 0.698 56.481 55.803 -0.033 0.000 0.845 219 Q CB -0.231 28.489 28.738 -0.029 0.000 0.907 219 Q HN 0.291 nan 8.270 nan 0.000 0.439 220 L N 0.605 121.806 121.223 -0.037 0.000 2.083 220 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 220 L C 2.475 179.331 176.870 -0.024 0.000 1.083 220 L CA 1.529 56.353 54.840 -0.028 0.000 0.752 220 L CB -0.369 41.668 42.059 -0.037 0.000 0.899 220 L HN 0.098 nan 8.230 nan 0.000 0.433 221 R N -1.422 119.059 120.500 -0.031 0.000 2.062 221 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 221 R C 2.264 178.554 176.300 -0.017 0.000 1.128 221 R CA 1.426 57.511 56.100 -0.025 0.000 0.960 221 R CB -0.353 29.928 30.300 -0.031 0.000 0.855 221 R HN 0.292 nan 8.270 nan 0.000 0.432 222 M N 0.105 119.695 119.600 -0.017 0.000 2.108 222 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 222 M C 2.400 178.697 176.300 -0.005 0.000 1.066 222 M CA 1.888 57.182 55.300 -0.010 0.000 1.107 222 M CB -0.246 32.348 32.600 -0.011 0.000 1.356 222 M HN 0.215 nan 8.290 nan 0.000 0.406 223 A N -0.626 122.192 122.820 -0.004 0.000 2.024 223 A HA 0.027 4.347 4.320 -0.000 0.000 0.220 223 A C 1.786 179.371 177.584 0.002 0.000 1.164 223 A CA 1.683 53.722 52.037 0.003 0.000 0.643 223 A CB -0.887 18.118 19.000 0.008 0.000 0.806 223 A HN 0.714 nan 8.150 nan 0.000 0.451 224 G N -3.366 105.432 108.800 -0.003 0.000 2.174 224 G HA2 0.309 4.269 3.960 -0.000 0.000 0.140 224 G HA3 0.309 4.269 3.960 -0.000 0.000 0.140 224 G C 0.139 175.036 174.900 -0.006 0.000 1.031 224 G CA 0.018 45.115 45.100 -0.004 0.000 0.728 224 G HN 1.396 nan 8.290 nan 0.000 0.496 225 A N 0.539 123.353 122.820 -0.009 0.000 2.409 225 A HA 0.558 4.878 4.320 -0.000 0.000 0.267 225 A C 1.127 178.705 177.584 -0.009 0.000 1.127 225 A CA 0.528 52.560 52.037 -0.009 0.000 0.795 225 A CB 0.293 19.285 19.000 -0.013 0.000 1.061 225 A HN 0.208 nan 8.150 nan 0.000 0.502 226 D N 0.357 120.753 120.400 -0.007 0.000 2.224 226 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 226 D C 0.335 176.632 176.300 -0.005 0.000 0.965 226 D CA 1.353 55.349 54.000 -0.005 0.000 0.852 226 D CB 0.404 41.203 40.800 -0.003 0.000 0.947 226 D HN 0.618 nan 8.370 nan 0.000 0.494 227 Q N 0.326 120.122 119.800 -0.006 0.000 2.281 227 Q HA 0.306 4.645 4.340 -0.000 0.000 0.263 227 Q C -1.699 174.296 176.000 -0.009 0.000 0.989 227 Q CA -0.473 55.326 55.803 -0.006 0.000 0.852 227 Q CB 2.230 30.968 28.738 -0.000 0.000 1.337 227 Q HN -0.251 nan 8.270 nan 0.000 0.418 228 V N 4.892 124.797 119.914 -0.015 0.000 2.630 228 V HA 0.660 4.780 4.120 -0.000 0.000 0.305 228 V C -0.202 175.885 176.094 -0.012 0.000 1.046 228 V CA -0.620 61.667 62.300 -0.021 0.000 0.934 228 V CB 1.786 33.584 31.823 -0.041 0.000 1.003 228 V HN 0.775 nan 8.190 nan 0.000 0.451 229 I N 2.253 122.820 120.570 -0.004 0.000 2.499 229 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 229 I C -0.274 175.859 176.117 0.027 0.000 1.048 229 I CA -0.154 61.154 61.300 0.014 0.000 1.062 229 I CB 2.311 40.324 38.000 0.022 0.000 1.238 229 I HN 0.526 nan 8.210 nan 0.000 0.426 230 S N 7.102 122.829 115.700 0.045 0.000 2.252 230 S HA 0.249 4.719 4.470 -0.000 0.000 0.180 230 S C -1.786 172.907 174.600 0.155 0.000 1.534 230 S CA -1.094 57.153 58.200 0.078 0.000 1.141 230 S CB 0.331 63.564 63.200 0.055 0.000 1.122 230 S HN 0.505 nan 8.310 nan 0.000 0.475 231 P HA -0.081 nan 4.420 nan 0.000 0.218 231 P C 0.899 178.352 177.300 0.255 0.000 1.149 231 P CA 1.132 64.357 63.100 0.208 0.000 0.817 231 P CB -0.074 31.740 31.700 0.189 0.000 0.785 232 F N -0.670 119.290 119.950 0.018 0.000 2.293 232 F HA -0.074 4.453 4.527 -0.001 0.000 0.297 232 F C 2.456 178.279 175.800 0.039 0.000 1.089 232 F CA 0.119 58.133 58.000 0.023 0.000 1.377 232 F CB -0.844 38.169 39.000 0.022 0.000 1.051 232 F HN -0.300 nan 8.300 nan 0.000 0.511 233 V N 0.692 120.771 119.914 0.275 0.000 2.307 233 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 233 V C 2.198 178.381 176.094 0.149 0.000 1.045 233 V CA 1.663 64.085 62.300 0.203 0.000 1.024 233 V CB -0.489 31.480 31.823 0.242 0.000 0.651 233 V HN 0.278 nan 8.190 nan 0.000 0.449 234 I N -0.002 120.648 120.570 0.132 0.000 2.127 234 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 234 I C 2.766 178.919 176.117 0.060 0.000 1.075 234 I CA 1.958 63.311 61.300 0.089 0.000 1.334 234 I CB -0.457 37.586 38.000 0.072 0.000 1.040 234 I HN 0.316 nan 8.210 nan 0.000 0.405 235 S N 0.577 116.304 115.700 0.044 0.000 2.370 235 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 235 S C 2.131 176.741 174.600 0.016 0.000 1.033 235 S CA 1.737 59.938 58.200 0.001 0.000 1.011 235 S CB -0.721 62.439 63.200 -0.066 0.000 0.852 235 S HN 0.573 nan 8.310 nan 0.000 0.457 236 G N 1.743 110.572 108.800 0.048 0.000 2.408 236 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.217 236 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.217 236 G C 1.662 176.580 174.900 0.030 0.000 1.150 236 G CA 0.279 45.405 45.100 0.043 0.000 0.776 236 G HN 0.399 nan 8.290 nan 0.000 0.542 237 R N 0.078 120.601 120.500 0.038 0.000 2.075 237 R HA 0.119 4.458 4.340 -0.000 0.000 0.232 237 R C 2.614 178.927 176.300 0.022 0.000 1.126 237 R CA 0.464 56.580 56.100 0.028 0.000 0.963 237 R CB -0.984 29.340 30.300 0.039 0.000 0.858 237 R HN 0.372 nan 8.270 nan 0.000 0.435 238 L N 0.389 121.627 121.223 0.025 0.000 2.131 238 L HA -0.153 4.186 4.340 -0.000 0.000 0.210 238 L C 2.622 179.495 176.870 0.005 0.000 1.092 238 L CA 1.204 56.055 54.840 0.019 0.000 0.759 238 L CB -0.337 41.733 42.059 0.019 0.000 0.903 238 L HN 0.171 nan 8.230 nan 0.000 0.435 239 M N -0.683 118.917 119.600 0.001 0.000 2.067 239 M HA -0.202 4.278 4.480 -0.000 0.000 0.260 239 M C 2.671 178.967 176.300 -0.006 0.000 1.069 239 M CA 2.295 57.591 55.300 -0.006 0.000 1.117 239 M CB -0.414 32.182 32.600 -0.006 0.000 1.334 239 M HN 0.378 nan 8.290 nan 0.000 0.407 240 S N 0.328 116.028 115.700 -0.001 0.000 2.368 240 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 240 S C 1.895 176.492 174.600 -0.004 0.000 1.030 240 S CA 1.081 59.279 58.200 -0.004 0.000 0.999 240 S CB -0.569 62.629 63.200 -0.003 0.000 0.844 240 S HN 0.426 nan 8.310 nan 0.000 0.459 241 R N 0.952 121.452 120.500 -0.000 0.000 2.189 241 R HA 0.199 4.539 4.340 -0.000 0.000 0.223 241 R C 1.572 177.868 176.300 -0.007 0.000 1.092 241 R CA 1.111 57.212 56.100 0.002 0.000 0.989 241 R CB -0.249 30.058 30.300 0.012 0.000 0.876 241 R HN 0.366 nan 8.270 nan 0.000 0.457 242 S N 0.252 115.944 115.700 -0.014 0.000 2.597 242 S HA 0.108 4.578 4.470 -0.000 0.000 0.224 242 S C 1.292 175.870 174.600 -0.037 0.000 0.955 242 S CA -0.143 58.038 58.200 -0.031 0.000 0.933 242 S CB 0.079 63.260 63.200 -0.032 0.000 0.788 242 S HN 0.113 nan 8.310 nan 0.000 0.488 243 I N 2.111 122.665 120.570 -0.026 0.000 2.208 243 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 243 I C 1.887 177.984 176.117 -0.032 0.000 1.097 243 I CA 1.592 62.877 61.300 -0.025 0.000 1.363 243 I CB 0.035 38.025 38.000 -0.017 0.000 1.051 243 I HN 0.239 nan 8.210 nan 0.000 0.413 244 D N -0.912 119.467 120.400 -0.036 0.000 2.490 244 D HA -0.013 4.626 4.640 -0.000 0.000 0.244 244 D C 1.197 177.455 176.300 -0.069 0.000 0.979 244 D CA 1.294 55.270 54.000 -0.039 0.000 0.924 244 D CB 0.193 40.979 40.800 -0.023 0.000 1.075 244 D HN 0.451 nan 8.370 nan 0.000 0.488 245 D N -0.973 119.368 120.400 -0.098 0.000 2.272 245 D HA 0.052 4.692 4.640 -0.000 0.000 0.308 245 D C 1.229 177.342 176.300 -0.311 0.000 1.104 245 D CA 0.497 54.372 54.000 -0.208 0.000 0.939 245 D CB 0.387 41.070 40.800 -0.195 0.000 1.733 245 D HN 0.113 nan 8.370 nan 0.000 0.517 246 G N 1.673 110.362 108.800 -0.186 0.000 2.370 246 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.293 246 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.293 246 G C 0.301 175.097 174.900 -0.174 0.000 0.992 246 G CA 0.691 45.714 45.100 -0.128 0.000 1.247 246 G HN 0.356 nan 8.290 nan 0.000 0.505 247 Y N -0.495 119.822 120.300 0.028 0.000 2.200 247 Y HA -0.098 4.451 4.550 -0.001 0.000 0.290 247 Y C 2.660 178.605 175.900 0.076 0.000 1.137 247 Y CA 1.670 59.795 58.100 0.041 0.000 1.163 247 Y CB -0.033 38.438 38.460 0.019 0.000 0.988 247 Y HN 0.599 nan 8.280 nan 0.000 0.518 248 E N 0.510 120.826 120.200 0.195 0.000 2.065 248 E HA -0.340 4.009 4.350 -0.000 0.000 0.201 248 E C 2.349 179.062 176.600 0.188 0.000 1.016 248 E CA 1.334 57.835 56.400 0.169 0.000 0.818 248 E CB -0.240 29.521 29.700 0.102 0.000 0.749 248 E HN 0.456 nan 8.360 nan 0.000 0.453 249 A N 1.463 124.345 122.820 0.103 0.000 1.873 249 A HA -0.258 4.061 4.320 -0.000 0.000 0.218 249 A C 2.283 179.913 177.584 0.078 0.000 1.193 249 A CA 2.681 54.758 52.037 0.067 0.000 0.629 249 A CB -0.854 18.154 19.000 0.013 0.000 0.826 249 A HN 0.536 nan 8.150 nan 0.000 0.447 250 M N -2.554 117.101 119.600 0.090 0.000 2.394 250 M HA 0.100 4.580 4.480 -0.000 0.000 0.264 250 M C 1.989 178.371 176.300 0.137 0.000 1.073 250 M CA 1.628 56.982 55.300 0.089 0.000 1.111 250 M CB -0.610 32.038 32.600 0.081 0.000 1.401 250 M HN 0.314 nan 8.290 nan 0.000 0.448 251 F N 2.066 122.050 119.950 0.056 0.000 2.060 251 F HA -0.092 4.435 4.527 -0.000 0.000 0.295 251 F C 1.998 177.814 175.800 0.027 0.000 1.120 251 F CA 1.663 59.691 58.000 0.046 0.000 1.205 251 F CB -0.583 38.446 39.000 0.049 0.000 0.986 251 F HN -0.095 nan 8.300 nan 0.000 0.470 252 V N 0.613 120.479 119.914 -0.079 0.000 2.282 252 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 252 V C 2.455 178.442 176.094 -0.179 0.000 1.057 252 V CA 2.300 64.492 62.300 -0.180 0.000 1.032 252 V CB -0.994 30.842 31.823 0.021 0.000 0.645 252 V HN 0.399 nan 8.190 nan 0.000 0.447 253 Q N 0.016 119.762 119.800 -0.089 0.000 2.135 253 Q HA -0.185 4.154 4.340 -0.000 0.000 0.204 253 Q C 1.646 177.587 176.000 -0.099 0.000 0.981 253 Q CA 1.810 57.569 55.803 -0.075 0.000 0.856 253 Q CB -0.319 28.397 28.738 -0.037 0.000 0.902 253 Q HN 0.677 nan 8.270 nan 0.000 0.425 254 D N -1.364 118.960 120.400 -0.128 0.000 2.395 254 D HA 0.049 4.689 4.640 -0.000 0.000 0.213 254 D C 0.694 176.897 176.300 -0.161 0.000 1.110 254 D CA 0.298 54.234 54.000 -0.107 0.000 0.835 254 D CB 1.168 41.941 40.800 -0.045 0.000 0.965 254 D HN 0.185 nan 8.370 nan 0.000 0.505 255 V N -0.842 118.909 119.914 -0.271 0.000 3.221 255 V HA 0.043 4.163 4.120 -0.000 0.000 0.254 255 V C 0.919 176.874 176.094 -0.232 0.000 1.586 255 V CA 0.074 62.207 62.300 -0.279 0.000 1.074 255 V CB 0.415 31.980 31.823 -0.432 0.000 0.912 255 V HN -0.084 nan 8.190 nan 0.000 0.426 256 L N 0.949 122.025 121.223 -0.246 0.000 2.357 256 L HA 0.588 4.928 4.340 -0.000 0.000 0.211 256 L C 2.306 179.115 176.870 -0.101 0.000 1.075 256 L CA 2.062 56.812 54.840 -0.150 0.000 0.830 256 L CB -0.390 41.587 42.059 -0.137 0.000 0.996 256 L HN 0.432 nan 8.230 nan 0.000 0.467 257 A N -0.740 122.019 122.820 -0.102 0.000 2.051 257 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 257 A C 2.033 179.579 177.584 -0.064 0.000 1.575 257 A CA 0.338 52.331 52.037 -0.074 0.000 0.700 257 A CB -0.352 18.608 19.000 -0.068 0.000 1.245 257 A HN 0.252 nan 8.150 nan 0.000 0.536 258 E N 0.080 120.242 120.200 -0.064 0.000 2.285 258 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 258 E C -0.524 176.048 176.600 -0.045 0.000 0.997 258 E CA 0.367 56.738 56.400 -0.049 0.000 0.845 258 E CB -0.050 29.625 29.700 -0.042 0.000 0.782 258 E HN 0.586 nan 8.360 nan 0.000 0.491 259 E N 0.105 120.269 120.200 -0.059 0.000 2.238 259 E HA -0.247 4.103 4.350 -0.000 0.000 0.219 259 E C 0.719 177.299 176.600 -0.034 0.000 1.275 259 E CA 0.271 56.640 56.400 -0.051 0.000 0.714 259 E CB -1.188 28.488 29.700 -0.039 0.000 1.154 259 E HN 0.342 nan 8.360 nan 0.000 0.363 260 S N -1.896 113.785 115.700 -0.033 0.000 2.428 260 S HA -0.118 4.351 4.470 -0.000 0.000 0.230 260 S C 1.684 176.278 174.600 -0.010 0.000 1.014 260 S CA 1.311 59.499 58.200 -0.019 0.000 0.957 260 S CB 0.584 63.774 63.200 -0.016 0.000 0.784 260 S HN 0.435 nan 8.310 nan 0.000 0.499 261 T N -0.392 114.156 114.554 -0.010 0.000 3.236 261 T HA 0.365 4.714 4.350 -0.000 0.000 0.265 261 T C 0.107 174.810 174.700 0.004 0.000 0.912 261 T CA -0.394 61.707 62.100 0.002 0.000 0.946 261 T CB 0.354 69.229 68.868 0.012 0.000 1.241 261 T HN 0.280 nan 8.240 nan 0.000 0.513 262 R N 0.210 120.707 120.500 -0.004 0.000 2.867 262 R HA 0.803 5.143 4.340 -0.000 0.000 0.268 262 R C -1.210 175.075 176.300 -0.025 0.000 1.014 262 R CA -0.830 55.270 56.100 0.000 0.000 0.946 262 R CB 2.023 32.338 30.300 0.026 0.000 1.208 262 R HN 0.124 nan 8.270 nan 0.000 0.477 263 R N 0.445 120.937 120.500 -0.014 0.000 2.867 263 R HA 0.480 4.820 4.340 -0.000 0.000 0.268 263 R C -1.042 175.252 176.300 -0.010 0.000 1.014 263 R CA -0.953 55.132 56.100 -0.025 0.000 0.946 263 R CB 2.061 32.353 30.300 -0.012 0.000 1.208 263 R HN 0.362 nan 8.270 nan 0.000 0.477 264 M N 2.151 121.741 119.600 -0.017 0.000 2.268 264 M HA 0.463 4.942 4.480 -0.000 0.000 0.344 264 M C -1.167 175.141 176.300 0.014 0.000 1.106 264 M CA -0.732 54.574 55.300 0.010 0.000 1.010 264 M CB 1.554 34.158 32.600 0.007 0.000 1.649 264 M HN 0.527 nan 8.290 nan 0.000 0.443 265 V N 1.390 121.319 119.914 0.026 0.000 2.876 265 V HA 0.640 4.759 4.120 -0.000 0.000 0.312 265 V C -1.035 175.077 176.094 0.030 0.000 1.085 265 V CA -0.869 61.445 62.300 0.024 0.000 0.945 265 V CB 1.939 33.776 31.823 0.022 0.000 1.017 265 V HN 0.877 nan 8.190 nan 0.000 0.428 266 E N 1.944 122.159 120.200 0.026 0.000 2.146 266 E HA 0.666 5.016 4.350 -0.000 0.000 0.282 266 E C -1.271 175.344 176.600 0.026 0.000 0.989 266 E CA -0.605 55.812 56.400 0.029 0.000 0.799 266 E CB 2.158 31.874 29.700 0.027 0.000 1.088 266 E HN 0.623 nan 8.360 nan 0.000 0.397 267 V N 5.309 125.239 119.914 0.028 0.000 2.483 267 V HA 0.334 4.454 4.120 -0.000 0.000 0.297 267 V C -2.290 173.814 176.094 0.016 0.000 1.027 267 V CA -2.050 60.261 62.300 0.019 0.000 0.855 267 V CB 1.681 33.513 31.823 0.015 0.000 0.995 267 V HN 0.601 nan 8.190 nan 0.000 0.424 268 P HA 0.367 nan 4.420 nan 0.000 0.280 268 P C -0.409 176.887 177.300 -0.007 0.000 1.244 268 P CA -0.407 62.701 63.100 0.012 0.000 0.784 268 P CB 1.105 32.814 31.700 0.014 0.000 0.913 269 I N 6.125 126.690 120.570 -0.008 0.000 2.578 269 I HA 0.074 4.244 4.170 -0.000 0.000 0.286 269 I C -1.780 174.324 176.117 -0.022 0.000 1.126 269 I CA -1.398 59.880 61.300 -0.037 0.000 1.380 269 I CB -0.485 37.498 38.000 -0.029 0.000 1.408 269 I HN 0.239 nan 8.210 nan 0.000 0.532 270 P HA -0.035 nan 4.420 nan 0.000 0.268 270 P C 0.657 177.947 177.300 -0.018 0.000 1.208 270 P CA -0.182 62.904 63.100 -0.022 0.000 0.777 270 P CB 0.570 32.252 31.700 -0.030 0.000 0.875 271 E N 2.079 122.274 120.200 -0.009 0.000 2.233 271 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 271 E C 1.635 178.227 176.600 -0.013 0.000 1.004 271 E CA 2.045 58.441 56.400 -0.007 0.000 0.819 271 E CB -1.069 28.629 29.700 -0.003 0.000 0.738 271 E HN 0.520 nan 8.360 nan 0.000 0.478 272 G N -0.720 108.068 108.800 -0.020 0.000 2.833 272 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.186 272 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.186 272 G C 1.057 175.938 174.900 -0.031 0.000 1.437 272 G CA 1.529 46.613 45.100 -0.027 0.000 0.813 272 G HN 0.416 nan 8.290 nan 0.000 0.663 273 S N -2.594 113.077 115.700 -0.048 0.000 6.388 273 S HA 0.149 4.619 4.470 -0.000 0.000 0.104 273 S C 1.391 175.941 174.600 -0.084 0.000 1.345 273 S CA 0.554 58.724 58.200 -0.051 0.000 1.150 273 S CB -0.617 62.558 63.200 -0.041 0.000 1.828 273 S HN 0.529 nan 8.310 nan 0.000 0.600 274 K N 0.721 121.059 120.400 -0.103 0.000 3.026 274 K HA -0.292 4.028 4.320 -0.000 0.000 0.193 274 K C 1.200 177.709 176.600 -0.152 0.000 0.826 274 K CA 2.285 58.484 56.287 -0.147 0.000 0.869 274 K CB -0.768 31.594 32.500 -0.230 0.000 1.598 274 K HN 0.397 nan 8.250 nan 0.000 0.580 275 L N 0.745 121.866 121.223 -0.171 0.000 2.607 275 L HA 0.073 4.413 4.340 -0.000 0.000 0.228 275 L C 0.310 177.190 176.870 0.016 0.000 1.123 275 L CA -0.251 54.516 54.840 -0.122 0.000 0.890 275 L CB 0.059 41.947 42.059 -0.286 0.000 1.103 275 L HN 0.135 nan 8.230 nan 0.000 0.468 276 E N 1.343 121.542 120.200 -0.002 0.000 2.694 276 E HA -0.044 4.306 4.350 -0.000 0.000 0.250 276 E C 1.214 177.836 176.600 0.038 0.000 0.963 276 E CA 1.155 57.572 56.400 0.028 0.000 0.949 276 E CB 0.562 30.263 29.700 0.002 0.000 0.911 276 E HN 0.421 nan 8.360 nan 0.000 0.500 277 G N 2.424 111.252 108.800 0.047 0.000 2.328 277 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.256 277 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.256 277 G C 0.502 175.425 174.900 0.039 0.000 1.014 277 G CA 0.306 45.418 45.100 0.020 0.000 0.620 277 G HN 0.461 nan 8.290 nan 0.000 0.530 278 V N 1.924 121.898 119.914 0.100 0.000 2.572 278 V HA 0.484 4.603 4.120 -0.000 0.000 0.291 278 V C 1.343 177.539 176.094 0.170 0.000 1.039 278 V CA 0.543 62.924 62.300 0.135 0.000 1.055 278 V CB 1.417 33.332 31.823 0.154 0.000 0.969 278 V HN 0.685 nan 8.190 nan 0.000 0.482 279 S N 3.514 119.270 115.700 0.093 0.000 2.573 279 S HA 0.070 4.540 4.470 -0.000 0.000 0.277 279 S C 1.145 175.821 174.600 0.128 0.000 1.346 279 S CA 0.229 58.453 58.200 0.040 0.000 1.034 279 S CB 1.406 64.626 63.200 0.034 0.000 0.879 279 S HN 0.799 nan 8.310 nan 0.000 0.528 280 V N 5.642 125.569 119.914 0.022 0.000 2.515 280 V HA -0.040 4.080 4.120 -0.000 0.000 0.250 280 V C 1.963 178.168 176.094 0.185 0.000 1.058 280 V CA 2.223 64.626 62.300 0.171 0.000 1.064 280 V CB -0.726 31.110 31.823 0.020 0.000 0.675 280 V HN 0.881 nan 8.190 nan 0.000 0.461 281 L N 0.934 122.221 121.223 0.108 0.000 2.017 281 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 281 L C 2.015 178.952 176.870 0.112 0.000 1.073 281 L CA 2.794 57.691 54.840 0.094 0.000 0.745 281 L CB -0.957 41.138 42.059 0.060 0.000 0.894 281 L HN 0.389 nan 8.230 nan 0.000 0.432 282 D N -0.494 119.976 120.400 0.117 0.000 2.219 282 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 282 D C 2.128 178.527 176.300 0.164 0.000 0.970 282 D CA 1.138 55.209 54.000 0.118 0.000 0.851 282 D CB -0.047 40.812 40.800 0.099 0.000 0.943 282 D HN 0.527 nan 8.370 nan 0.000 0.488 283 A N 0.178 123.137 122.820 0.233 0.000 2.067 283 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 283 A C 0.736 178.488 177.584 0.280 0.000 1.156 283 A CA 0.664 52.883 52.037 0.303 0.000 0.683 283 A CB 0.100 19.336 19.000 0.393 0.000 0.808 283 A HN 0.065 nan 8.150 nan 0.000 0.455 284 D N -1.200 119.312 120.400 0.188 0.000 2.751 284 D HA -0.185 4.454 4.640 -0.000 0.000 0.233 284 D C 0.863 177.189 176.300 0.042 0.000 1.149 284 D CA 0.811 54.872 54.000 0.102 0.000 0.682 284 D CB -1.328 39.502 40.800 0.050 0.000 1.068 284 D HN 0.603 nan 8.370 nan 0.000 0.429 285 I N -0.340 120.304 120.570 0.123 0.000 2.151 285 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 285 I C 2.475 178.598 176.117 0.010 0.000 1.080 285 I CA 1.340 62.679 61.300 0.065 0.000 1.339 285 I CB -0.370 37.733 38.000 0.170 0.000 1.039 285 I HN 0.374 nan 8.210 nan 0.000 0.409 286 H N 1.074 120.142 119.070 -0.004 0.000 2.353 286 H HA -0.192 4.363 4.556 -0.000 0.000 0.300 286 H C 1.629 176.927 175.328 -0.050 0.000 1.090 286 H CA 1.880 57.918 56.048 -0.017 0.000 1.327 286 H CB 0.118 29.884 29.762 0.006 0.000 1.383 286 H HN 0.321 nan 8.280 nan 0.000 0.508 287 D N 0.195 120.503 120.400 -0.152 0.000 2.117 287 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 287 D C 2.431 178.591 176.300 -0.234 0.000 0.982 287 D CA 0.960 54.837 54.000 -0.205 0.000 0.828 287 D CB -0.070 40.680 40.800 -0.083 0.000 0.967 287 D HN 0.256 nan 8.370 nan 0.000 0.464 288 V N -0.105 119.644 119.914 -0.275 0.000 2.548 288 V HA -0.110 4.009 4.120 -0.000 0.000 0.249 288 V C 2.211 178.116 176.094 -0.315 0.000 1.055 288 V CA 1.623 63.701 62.300 -0.370 0.000 1.065 288 V CB -0.105 31.255 31.823 -0.772 0.000 0.681 288 V HN 0.176 nan 8.190 nan 0.000 0.462 289 T N -2.381 112.008 114.554 -0.276 0.000 2.954 289 T HA 0.371 4.720 4.350 -0.000 0.000 0.252 289 T C 1.375 175.998 174.700 -0.129 0.000 0.983 289 T CA 1.084 63.073 62.100 -0.186 0.000 0.941 289 T CB 0.647 69.425 68.868 -0.150 0.000 1.141 289 T HN 0.665 nan 8.240 nan 0.000 0.500 290 G N 1.092 109.775 108.800 -0.195 0.000 2.225 290 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 290 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 290 G C 0.207 175.110 174.900 0.006 0.000 0.988 290 G CA 0.284 45.280 45.100 -0.173 0.000 0.625 290 G HN 0.578 nan 8.290 nan 0.000 0.527 291 V N 2.483 122.436 119.914 0.066 0.000 2.432 291 V HA 0.426 4.546 4.120 -0.000 0.000 0.271 291 V C 1.075 177.316 176.094 0.244 0.000 1.046 291 V CA -0.425 61.958 62.300 0.137 0.000 0.945 291 V CB 1.331 33.203 31.823 0.081 0.000 0.992 291 V HN 0.329 nan 8.190 nan 0.000 0.471 292 I N 6.303 126.996 120.570 0.204 0.000 2.505 292 I HA 0.160 4.330 4.170 -0.000 0.000 0.287 292 I C 0.346 176.505 176.117 0.070 0.000 1.104 292 I CA 0.317 61.663 61.300 0.078 0.000 1.387 292 I CB 0.315 38.310 38.000 -0.009 0.000 1.404 292 I HN 0.447 nan 8.210 nan 0.000 0.528 293 I N 7.349 127.961 120.570 0.070 0.000 2.496 293 I HA 0.054 4.224 4.170 -0.000 0.000 0.285 293 I C 1.031 177.172 176.117 0.039 0.000 1.080 293 I CA 0.429 61.775 61.300 0.077 0.000 1.404 293 I CB 1.133 39.204 38.000 0.118 0.000 1.403 293 I HN 0.660 nan 8.210 nan 0.000 0.539 294 I N 4.356 124.951 120.570 0.042 0.000 3.445 294 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 294 I C 0.973 177.093 176.117 0.006 0.000 1.198 294 I CA 0.113 61.425 61.300 0.020 0.000 1.417 294 I CB 0.431 38.453 38.000 0.036 0.000 1.205 294 I HN 0.671 nan 8.210 nan 0.000 0.448 295 G N 0.163 108.974 108.800 0.018 0.000 2.576 295 G HA2 0.546 4.506 3.960 -0.000 0.000 0.290 295 G HA3 0.546 4.506 3.960 -0.000 0.000 0.290 295 G C -1.881 173.029 174.900 0.017 0.000 1.442 295 G CA -0.349 44.744 45.100 -0.012 0.000 0.792 295 G HN -0.254 nan 8.290 nan 0.000 0.491 296 V N -0.079 119.814 119.914 -0.035 0.000 2.540 296 V HA 0.830 4.950 4.120 -0.000 0.000 0.302 296 V C 0.634 176.738 176.094 0.018 0.000 1.035 296 V CA -0.132 62.189 62.300 0.035 0.000 0.873 296 V CB 1.744 33.586 31.823 0.032 0.000 0.992 296 V HN 1.223 nan 8.190 nan 0.000 0.428 297 G N 4.100 112.942 108.800 0.069 0.000 2.416 297 G HA2 0.756 4.716 3.960 -0.000 0.000 0.324 297 G HA3 0.756 4.716 3.960 -0.000 0.000 0.324 297 G C -0.669 174.285 174.900 0.089 0.000 1.194 297 G CA -0.767 44.369 45.100 0.060 0.000 0.922 297 G HN 0.863 nan 8.290 nan 0.000 0.467 298 R N 1.305 121.856 120.500 0.085 0.000 2.604 298 R HA 0.629 4.968 4.340 -0.000 0.000 0.281 298 R C 0.470 176.806 176.300 0.060 0.000 1.020 298 R CA -0.409 55.742 56.100 0.085 0.000 0.899 298 R CB 1.493 31.862 30.300 0.114 0.000 1.205 298 R HN 1.380 nan 8.270 nan 0.000 0.450 299 G N 2.080 110.908 108.800 0.047 0.000 2.390 299 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.299 299 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.299 299 G C 0.150 175.068 174.900 0.029 0.000 1.002 299 G CA 1.036 46.157 45.100 0.035 0.000 0.979 299 G HN 1.151 nan 8.290 nan 0.000 0.513 300 D N -1.365 119.052 120.400 0.028 0.000 2.751 300 D HA -0.153 4.487 4.640 -0.000 0.000 0.233 300 D C 0.269 176.581 176.300 0.020 0.000 1.149 300 D CA 1.798 55.811 54.000 0.022 0.000 0.682 300 D CB -0.218 40.592 40.800 0.016 0.000 1.068 300 D HN 0.655 nan 8.370 nan 0.000 0.429 301 E N -0.131 120.084 120.200 0.025 0.000 2.210 301 E HA 0.441 4.790 4.350 -0.000 0.000 0.266 301 E C -0.597 176.012 176.600 0.015 0.000 0.883 301 E CA -1.059 55.352 56.400 0.019 0.000 0.761 301 E CB 1.777 31.491 29.700 0.023 0.000 1.156 301 E HN 0.185 nan 8.360 nan 0.000 0.412 302 L N 4.415 125.640 121.223 0.003 0.000 2.283 302 L HA 0.372 4.712 4.340 -0.000 0.000 0.281 302 L C -0.944 175.905 176.870 -0.035 0.000 1.033 302 L CA -0.376 54.459 54.840 -0.008 0.000 0.848 302 L CB 0.270 42.329 42.059 -0.000 0.000 1.226 302 L HN 0.395 nan 8.230 nan 0.000 0.429 303 I N 6.339 126.864 120.570 -0.075 0.000 2.421 303 I HA 0.193 4.362 4.170 -0.000 0.000 0.291 303 I C 0.187 176.228 176.117 -0.127 0.000 1.089 303 I CA 0.457 61.678 61.300 -0.131 0.000 1.354 303 I CB 0.263 38.103 38.000 -0.267 0.000 1.413 303 I HN 0.456 nan 8.210 nan 0.000 0.513 304 I N 5.943 126.462 120.570 -0.085 0.000 2.365 304 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 304 I C 0.175 176.245 176.117 -0.079 0.000 1.004 304 I CA -0.286 60.976 61.300 -0.064 0.000 1.311 304 I CB 0.809 38.789 38.000 -0.034 0.000 1.401 304 I HN 0.656 nan 8.210 nan 0.000 0.491 305 D N 5.585 125.942 120.400 -0.072 0.000 3.082 305 D HA -0.113 4.526 4.640 -0.000 0.000 0.234 305 D C -2.323 173.918 176.300 -0.100 0.000 1.159 305 D CA -0.124 53.836 54.000 -0.068 0.000 0.875 305 D CB -0.156 40.613 40.800 -0.051 0.000 0.946 305 D HN 0.121 nan 8.370 nan 0.000 0.411 306 P HA 0.286 nan 4.420 nan 0.000 0.272 306 P C -2.360 174.872 177.300 -0.113 0.000 1.230 306 P CA -0.986 61.968 63.100 -0.244 0.000 0.788 306 P CB 0.146 31.567 31.700 -0.465 0.000 0.949 307 P HA 0.133 nan 4.420 nan 0.000 0.270 307 P C 0.813 178.122 177.300 0.015 0.000 1.223 307 P CA -0.232 62.864 63.100 -0.008 0.000 0.785 307 P CB 0.484 32.196 31.700 0.021 0.000 0.923 308 R N 1.496 122.005 120.500 0.016 0.000 2.117 308 R HA -0.168 4.171 4.340 -0.000 0.000 0.243 308 R C 1.214 177.530 176.300 0.028 0.000 1.143 308 R CA 1.843 57.957 56.100 0.024 0.000 0.968 308 R CB -0.987 29.326 30.300 0.021 0.000 0.863 308 R HN 0.555 nan 8.270 nan 0.000 0.444 309 D N 0.002 120.418 120.400 0.027 0.000 2.363 309 D HA -0.160 4.480 4.640 -0.000 0.000 0.220 309 D C 0.266 176.564 176.300 -0.004 0.000 0.994 309 D CA -0.068 53.938 54.000 0.011 0.000 0.890 309 D CB -0.547 40.256 40.800 0.006 0.000 0.906 309 D HN 0.232 nan 8.370 nan 0.000 0.530 310 Y N 1.841 122.063 120.300 -0.130 0.000 2.721 310 Y HA 0.103 4.653 4.550 -0.000 0.000 0.329 310 Y C 0.342 176.063 175.900 -0.299 0.000 1.211 310 Y CA 0.004 57.987 58.100 -0.196 0.000 1.512 310 Y CB 0.499 38.824 38.460 -0.226 0.000 1.249 310 Y HN -0.114 nan 8.280 nan 0.000 0.549 311 S N 6.486 121.788 115.700 -0.664 0.000 2.462 311 S HA 0.477 4.946 4.470 -0.000 0.000 0.294 311 S C -0.721 173.547 174.600 -0.552 0.000 1.144 311 S CA -0.709 57.208 58.200 -0.471 0.000 1.088 311 S CB 0.033 63.067 63.200 -0.278 0.000 1.009 311 S HN 0.532 nan 8.310 nan 0.000 0.484 312 F N 4.497 124.387 119.950 -0.100 0.000 2.410 312 F HA 0.522 5.048 4.527 -0.001 0.000 0.334 312 F C 1.294 177.058 175.800 -0.060 0.000 1.134 312 F CA -0.205 57.776 58.000 -0.032 0.000 1.227 312 F CB 0.879 39.898 39.000 0.032 0.000 1.194 312 F HN 0.584 nan 8.300 nan 0.000 0.571 313 R N 1.192 121.806 120.500 0.190 0.000 2.795 313 R HA 0.837 5.177 4.340 -0.000 0.000 0.268 313 R C -1.398 174.958 176.300 0.094 0.000 1.041 313 R CA -1.355 54.804 56.100 0.097 0.000 0.927 313 R CB 0.928 31.246 30.300 0.031 0.000 1.235 313 R HN 0.619 nan 8.270 nan 0.000 0.463 314 A N -0.057 122.792 122.820 0.049 0.000 2.483 314 A HA 0.423 4.743 4.320 -0.000 0.000 0.238 314 A C 1.353 178.964 177.584 0.044 0.000 1.070 314 A CA 1.001 53.059 52.037 0.034 0.000 0.770 314 A CB -0.685 18.324 19.000 0.017 0.000 1.008 314 A HN 1.446 nan 8.150 nan 0.000 0.497 315 G N 1.404 110.228 108.800 0.040 0.000 2.253 315 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.251 315 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.251 315 G C 0.046 174.984 174.900 0.065 0.000 0.998 315 G CA 0.508 45.634 45.100 0.044 0.000 0.621 315 G HN 0.888 nan 8.290 nan 0.000 0.524 316 D N 0.926 121.384 120.400 0.096 0.000 2.443 316 D HA 0.431 5.071 4.640 -0.000 0.000 0.239 316 D C 0.803 177.172 176.300 0.114 0.000 1.136 316 D CA 0.231 54.317 54.000 0.142 0.000 0.879 316 D CB 0.592 41.542 40.800 0.251 0.000 1.195 316 D HN 0.183 nan 8.370 nan 0.000 0.443 317 I N 3.202 123.839 120.570 0.112 0.000 2.362 317 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 317 I C 0.267 176.443 176.117 0.099 0.000 0.994 317 I CA -0.526 60.823 61.300 0.081 0.000 1.158 317 I CB 1.002 39.038 38.000 0.060 0.000 1.315 317 I HN 0.199 nan 8.210 nan 0.000 0.451 318 I N 6.550 127.170 120.570 0.083 0.000 2.371 318 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 318 I C -0.150 176.008 176.117 0.070 0.000 1.028 318 I CA -0.523 60.833 61.300 0.094 0.000 1.345 318 I CB 1.217 39.253 38.000 0.060 0.000 1.407 318 I HN 0.321 nan 8.210 nan 0.000 0.501 319 L N 7.091 128.356 121.223 0.071 0.000 2.276 319 L HA 0.755 5.094 4.340 -0.000 0.000 0.286 319 L C 0.059 176.967 176.870 0.062 0.000 1.024 319 L CA 0.375 55.249 54.840 0.057 0.000 0.826 319 L CB 0.880 42.967 42.059 0.047 0.000 1.211 319 L HN 0.660 nan 8.230 nan 0.000 0.422 320 G N 4.854 113.691 108.800 0.062 0.000 2.694 320 G HA2 0.649 4.609 3.960 -0.000 0.000 0.290 320 G HA3 0.649 4.609 3.960 -0.000 0.000 0.290 320 G C -1.543 173.401 174.900 0.073 0.000 1.386 320 G CA -0.640 44.502 45.100 0.070 0.000 0.872 320 G HN 0.473 nan 8.290 nan 0.000 0.475 321 I N 0.488 121.111 120.570 0.088 0.000 2.406 321 I HA 0.694 4.864 4.170 -0.000 0.000 0.290 321 I C 0.424 176.595 176.117 0.089 0.000 0.999 321 I CA -0.433 60.925 61.300 0.097 0.000 1.124 321 I CB 2.189 40.280 38.000 0.152 0.000 1.289 321 I HN 0.749 nan 8.210 nan 0.000 0.441 322 G N 4.762 113.602 108.800 0.066 0.000 2.673 322 G HA2 0.373 4.333 3.960 -0.000 0.000 0.292 322 G HA3 0.373 4.333 3.960 -0.000 0.000 0.292 322 G C -1.467 173.455 174.900 0.037 0.000 1.450 322 G CA -0.813 44.321 45.100 0.056 0.000 0.837 322 G HN 0.394 nan 8.290 nan 0.000 0.505 323 K N 1.089 121.508 120.400 0.031 0.000 2.276 323 K HA 0.158 4.477 4.320 -0.000 0.000 0.259 323 K C -1.521 175.087 176.600 0.013 0.000 1.001 323 K CA -1.227 55.071 56.287 0.019 0.000 0.927 323 K CB 1.404 33.913 32.500 0.015 0.000 0.969 323 K HN 0.076 nan 8.250 nan 0.000 0.490 324 P HA -0.168 nan 4.420 nan 0.000 0.219 324 P C 0.229 177.532 177.300 0.006 0.000 1.146 324 P CA 1.357 64.460 63.100 0.006 0.000 0.808 324 P CB 0.280 31.982 31.700 0.003 0.000 0.779 325 E N -0.251 119.951 120.200 0.003 0.000 2.076 325 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 325 E C 1.886 178.485 176.600 -0.002 0.000 0.979 325 E CA 0.903 57.303 56.400 -0.000 0.000 0.807 325 E CB -0.671 29.026 29.700 -0.004 0.000 0.761 325 E HN 0.396 nan 8.360 nan 0.000 0.454 326 E N 0.320 120.519 120.200 -0.001 0.000 2.204 326 E HA -0.144 4.205 4.350 -0.000 0.000 0.195 326 E C 1.908 178.512 176.600 0.006 0.000 0.990 326 E CA 0.778 57.175 56.400 -0.004 0.000 0.821 326 E CB -0.078 29.623 29.700 0.003 0.000 0.750 326 E HN 0.315 nan 8.360 nan 0.000 0.477 327 I N 0.939 121.517 120.570 0.013 0.000 2.333 327 I HA -0.171 3.999 4.170 -0.000 0.000 0.246 327 I C 2.275 178.402 176.117 0.017 0.000 1.106 327 I CA 0.517 61.828 61.300 0.018 0.000 1.411 327 I CB -0.069 37.942 38.000 0.018 0.000 1.082 327 I HN -0.025 nan 8.210 nan 0.000 0.420 328 E N 1.064 121.271 120.200 0.012 0.000 2.049 328 E HA -0.277 4.073 4.350 -0.000 0.000 0.198 328 E C 2.240 178.851 176.600 0.019 0.000 1.007 328 E CA 1.467 57.875 56.400 0.013 0.000 0.809 328 E CB -0.342 29.363 29.700 0.008 0.000 0.749 328 E HN 0.303 nan 8.360 nan 0.000 0.450 329 R N 0.340 120.848 120.500 0.013 0.000 2.103 329 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 329 R C 2.392 178.720 176.300 0.046 0.000 1.142 329 R CA 0.915 57.024 56.100 0.015 0.000 0.960 329 R CB -0.616 29.674 30.300 -0.017 0.000 0.858 329 R HN 0.124 nan 8.270 nan 0.000 0.439 330 L N 0.985 122.233 121.223 0.042 0.000 2.131 330 L HA -0.141 4.198 4.340 -0.000 0.000 0.210 330 L C 1.395 178.311 176.870 0.077 0.000 1.092 330 L CA 1.870 56.756 54.840 0.075 0.000 0.759 330 L CB -0.189 41.901 42.059 0.052 0.000 0.903 330 L HN 0.054 nan 8.230 nan 0.000 0.435 331 K N -0.741 119.686 120.400 0.045 0.000 2.217 331 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 331 K C 1.716 178.331 176.600 0.026 0.000 1.051 331 K CA 1.096 57.399 56.287 0.026 0.000 0.952 331 K CB -0.119 32.391 32.500 0.016 0.000 0.736 331 K HN 0.440 nan 8.250 nan 0.000 0.453 332 N N 0.224 118.953 118.700 0.047 0.000 2.207 332 N HA -0.150 4.590 4.740 -0.000 0.000 0.182 332 N C 1.694 177.246 175.510 0.070 0.000 1.020 332 N CA 0.907 53.986 53.050 0.047 0.000 0.858 332 N CB -0.326 38.192 38.487 0.051 0.000 0.991 332 N HN 0.171 nan 8.380 nan 0.000 0.427 333 Y N 1.792 122.073 120.300 -0.031 0.000 2.274 333 Y HA 0.008 4.558 4.550 -0.000 0.000 0.290 333 Y C 2.084 177.952 175.900 -0.052 0.000 1.145 333 Y CA 0.943 59.020 58.100 -0.038 0.000 1.203 333 Y CB -0.299 38.137 38.460 -0.040 0.000 0.984 333 Y HN -0.007 nan 8.280 nan 0.000 0.533 334 I N -0.277 120.222 120.570 -0.119 0.000 3.251 334 I HA -0.079 4.091 4.170 -0.000 0.000 0.277 334 I C 1.497 177.511 176.117 -0.173 0.000 1.268 334 I CA 0.637 61.811 61.300 -0.210 0.000 1.449 334 I CB -0.281 37.655 38.000 -0.107 0.000 1.083 334 I HN 0.358 nan 8.210 nan 0.000 0.464 335 S N 0.998 116.628 115.700 -0.117 0.000 2.337 335 S HA 0.645 5.114 4.470 -0.000 0.000 0.258 335 S C 0.908 175.461 174.600 -0.077 0.000 1.178 335 S CA -0.006 58.148 58.200 -0.076 0.000 1.023 335 S CB 0.212 63.388 63.200 -0.040 0.000 1.136 335 S HN 0.541 nan 8.310 nan 0.000 0.458 336 A N 0.000 122.791 122.820 -0.048 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 336 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 336 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486