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 2r65_1_A DATA FIRST_RESID 160 DATA SEQUENCE INAEKPNVRF KDMAGNEEAK EEVVEIVDFL KYPERYANLG AKIPKGVLLV DATA SEQUENCE GPPGTGKTLL AKAVAGEAHV PFFSMGGSSF IEMFVGLGAS RVRDLFETAK DATA SEQUENCE KQAPSIIFID EIDAIGKXXX XXXXXXXNDE REQTLNQLLA EMDGFGSENA DATA SEQUENCE PVIVLAATNR PEILDPALMR PGRFDRQVLV DKPDFNGRVE ILKVHIKGVK DATA SEQUENCE LANDVNLQEV AKLTAGLAGA DLANIINEAA LLAGRNNQKE VRQQHLKEAV DATA SEQUENCE ERGIAGLEK 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 160 I HA 0.000 nan 4.170 nan 0.000 0.288 160 I C 0.000 176.176 176.117 0.099 0.000 1.063 160 I CA 0.000 61.341 61.300 0.068 0.000 1.566 160 I CB 0.000 38.038 38.000 0.063 0.000 1.214 161 N N 1.625 120.401 118.700 0.127 0.000 2.732 161 N HA 0.779 5.519 4.740 -0.000 0.000 0.247 161 N C -1.494 174.153 175.510 0.228 0.000 1.305 161 N CA 0.490 53.675 53.050 0.225 0.000 0.762 161 N CB 2.045 40.694 38.487 0.271 0.000 1.361 161 N HN 0.655 nan 8.380 nan 0.000 0.545 162 A N 1.350 124.204 122.820 0.057 0.000 2.573 162 A HA 0.478 4.798 4.320 -0.000 0.000 0.312 162 A C -1.258 176.262 177.584 -0.107 0.000 1.041 162 A CA -0.594 51.393 52.037 -0.084 0.000 0.880 162 A CB 1.051 20.055 19.000 0.006 0.000 1.249 162 A HN 0.315 nan 8.150 nan 0.000 0.385 163 E N 1.888 121.976 120.200 -0.187 0.000 2.712 163 E HA 0.263 4.613 4.350 -0.000 0.000 0.372 163 E C -1.168 175.383 176.600 -0.083 0.000 1.058 163 E CA -0.611 55.736 56.400 -0.089 0.000 0.747 163 E CB 0.404 30.088 29.700 -0.026 0.000 1.596 163 E HN 0.438 nan 8.360 nan 0.000 0.380 164 K N 3.212 123.568 120.400 -0.074 0.000 2.412 164 K HA 0.261 4.581 4.320 -0.000 0.000 0.281 164 K C -2.358 174.200 176.600 -0.070 0.000 1.027 164 K CA -1.541 54.710 56.287 -0.059 0.000 0.989 164 K CB 0.201 32.678 32.500 -0.038 0.000 0.935 164 K HN 0.295 nan 8.250 nan 0.000 0.475 165 P HA 0.254 nan 4.420 nan 0.000 0.284 165 P C -0.386 176.841 177.300 -0.121 0.000 1.258 165 P CA -0.585 62.417 63.100 -0.162 0.000 0.824 165 P CB 0.884 32.409 31.700 -0.291 0.000 1.038 166 N N -0.112 118.518 118.700 -0.117 0.000 2.197 166 N HA 0.029 4.768 4.740 -0.000 0.000 0.201 166 N C 0.000 175.451 175.510 -0.099 0.000 1.148 166 N CA 0.005 53.004 53.050 -0.085 0.000 0.883 166 N CB -0.509 37.941 38.487 -0.062 0.000 1.012 166 N HN 0.072 nan 8.380 nan 0.000 0.507 167 V N 1.425 121.257 119.914 -0.137 0.000 2.901 167 V HA 0.072 4.192 4.120 -0.000 0.000 0.307 167 V C 0.564 176.566 176.094 -0.154 0.000 1.084 167 V CA 0.192 62.408 62.300 -0.140 0.000 1.184 167 V CB 0.047 31.761 31.823 -0.182 0.000 0.941 167 V HN 0.302 nan 8.190 nan 0.000 0.493 168 R N 1.025 121.450 120.500 -0.125 0.000 2.799 168 R HA 0.463 4.803 4.340 -0.000 0.000 0.270 168 R C 0.604 176.868 176.300 -0.059 0.000 1.010 168 R CA -0.747 55.255 56.100 -0.164 0.000 0.916 168 R CB 1.051 31.280 30.300 -0.117 0.000 1.228 168 R HN 0.499 nan 8.270 nan 0.000 0.469 169 F N 1.482 121.388 119.950 -0.074 0.000 2.141 169 F HA -0.367 4.160 4.527 -0.000 0.000 0.300 169 F C 1.861 177.623 175.800 -0.064 0.000 1.079 169 F CA 1.639 59.599 58.000 -0.067 0.000 1.264 169 F CB 0.059 39.025 39.000 -0.057 0.000 1.011 169 F HN 0.462 nan 8.300 nan 0.000 0.487 170 K N 0.089 120.566 120.400 0.129 0.000 2.063 170 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 170 K C 1.157 177.760 176.600 0.004 0.000 1.048 170 K CA 1.907 58.221 56.287 0.046 0.000 0.928 170 K CB -0.687 31.823 32.500 0.016 0.000 0.713 170 K HN 0.164 nan 8.250 nan 0.000 0.442 171 D N 0.482 120.877 120.400 -0.008 0.000 2.322 171 D HA -0.131 4.509 4.640 -0.000 0.000 0.210 171 D C 0.640 176.909 176.300 -0.051 0.000 0.983 171 D CA 1.084 55.057 54.000 -0.045 0.000 0.902 171 D CB -0.049 40.725 40.800 -0.044 0.000 0.905 171 D HN 0.235 nan 8.370 nan 0.000 0.483 172 M N 0.420 120.013 119.600 -0.013 0.000 2.238 172 M HA 0.481 4.961 4.480 -0.000 0.000 0.350 172 M C -1.161 175.115 176.300 -0.040 0.000 1.138 172 M CA -0.535 54.754 55.300 -0.019 0.000 1.040 172 M CB 1.595 34.202 32.600 0.012 0.000 1.639 172 M HN -0.091 nan 8.290 nan 0.000 0.451 173 A N 3.381 126.169 122.820 -0.053 0.000 2.355 173 A HA 0.883 5.203 4.320 -0.000 0.000 0.324 173 A C 0.120 177.675 177.584 -0.049 0.000 1.117 173 A CA 0.167 52.168 52.037 -0.060 0.000 0.785 173 A CB 0.908 19.860 19.000 -0.080 0.000 1.254 173 A HN 1.199 nan 8.150 nan 0.000 0.453 174 G N 1.644 110.413 108.800 -0.051 0.000 2.698 174 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.233 174 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.233 174 G C 0.189 175.058 174.900 -0.052 0.000 1.352 174 G CA 0.255 45.328 45.100 -0.045 0.000 0.879 174 G HN 2.014 nan 8.290 nan 0.000 0.567 175 N N -0.370 118.303 118.700 -0.046 0.000 2.753 175 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 175 N C 1.509 176.965 175.510 -0.090 0.000 1.097 175 N CA 1.935 54.952 53.050 -0.056 0.000 0.786 175 N CB -0.953 37.504 38.487 -0.050 0.000 1.137 175 N HN 1.071 nan 8.380 nan 0.000 0.566 176 E N 1.179 121.325 120.200 -0.091 0.000 2.160 176 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 176 E C 1.577 178.107 176.600 -0.117 0.000 0.991 176 E CA 1.684 58.012 56.400 -0.120 0.000 0.810 176 E CB -0.151 29.494 29.700 -0.092 0.000 0.742 176 E HN 0.694 nan 8.360 nan 0.000 0.466 177 E N 2.567 122.720 120.200 -0.079 0.000 2.028 177 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 177 E C 2.159 178.714 176.600 -0.074 0.000 0.988 177 E CA 1.490 57.851 56.400 -0.066 0.000 0.799 177 E CB -0.810 28.866 29.700 -0.039 0.000 0.755 177 E HN 0.182 nan 8.360 nan 0.000 0.447 178 A N 2.553 125.334 122.820 -0.065 0.000 1.940 178 A HA -0.299 4.021 4.320 -0.000 0.000 0.221 178 A C 2.296 179.825 177.584 -0.092 0.000 1.190 178 A CA 3.235 55.239 52.037 -0.056 0.000 0.647 178 A CB -0.780 18.195 19.000 -0.041 0.000 0.821 178 A HN 0.572 nan 8.150 nan 0.000 0.457 179 K N -0.656 119.642 120.400 -0.170 0.000 2.243 179 K HA 0.012 4.332 4.320 -0.000 0.000 0.201 179 K C 1.555 177.981 176.600 -0.290 0.000 1.051 179 K CA 1.085 57.191 56.287 -0.300 0.000 0.970 179 K CB -0.256 31.899 32.500 -0.574 0.000 0.755 179 K HN 0.503 nan 8.250 nan 0.000 0.465 180 E N 1.528 121.604 120.200 -0.207 0.000 2.114 180 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 180 E C 1.683 178.228 176.600 -0.092 0.000 1.008 180 E CA 1.722 58.038 56.400 -0.139 0.000 0.810 180 E CB -0.037 29.608 29.700 -0.091 0.000 0.739 180 E HN 0.480 nan 8.360 nan 0.000 0.456 181 E N -0.025 120.132 120.200 -0.071 0.000 2.401 181 E HA -0.128 4.222 4.350 -0.000 0.000 0.199 181 E C 1.675 178.265 176.600 -0.016 0.000 1.023 181 E CA 1.076 57.458 56.400 -0.030 0.000 0.859 181 E CB 0.238 29.931 29.700 -0.012 0.000 0.780 181 E HN 0.247 nan 8.360 nan 0.000 0.523 182 V N -3.890 116.008 119.914 -0.026 0.000 3.380 182 V HA 0.127 4.247 4.120 -0.000 0.000 0.307 182 V C 1.611 177.733 176.094 0.048 0.000 1.434 182 V CA -0.126 62.192 62.300 0.030 0.000 1.075 182 V CB 0.411 32.291 31.823 0.096 0.000 0.954 182 V HN -0.063 nan 8.190 nan 0.000 0.444 183 V N 2.513 122.421 119.914 -0.009 0.000 2.307 183 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 183 V C 2.828 178.868 176.094 -0.089 0.000 1.045 183 V CA 2.783 65.099 62.300 0.027 0.000 1.024 183 V CB -0.600 31.218 31.823 -0.009 0.000 0.651 183 V HN 0.880 nan 8.190 nan 0.000 0.449 184 E N 0.964 121.035 120.200 -0.215 0.000 2.068 184 E HA -0.307 4.043 4.350 -0.000 0.000 0.207 184 E C 2.066 178.141 176.600 -0.876 0.000 1.032 184 E CA 2.487 58.542 56.400 -0.574 0.000 0.839 184 E CB -0.800 28.564 29.700 -0.561 0.000 0.758 184 E HN 0.563 nan 8.360 nan 0.000 0.457 185 I N 1.238 121.525 120.570 -0.472 0.000 2.300 185 I HA -0.294 3.876 4.170 -0.000 0.000 0.252 185 I C 2.472 178.548 176.117 -0.069 0.000 1.119 185 I CA 1.139 62.344 61.300 -0.158 0.000 1.384 185 I CB -0.450 37.584 38.000 0.057 0.000 1.062 185 I HN 0.087 nan 8.210 nan 0.000 0.426 186 V N 0.147 120.016 119.914 -0.075 0.000 2.407 186 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 186 V C 2.233 178.329 176.094 0.004 0.000 1.041 186 V CA 1.873 64.155 62.300 -0.030 0.000 1.040 186 V CB -0.591 31.213 31.823 -0.033 0.000 0.671 186 V HN 0.444 nan 8.190 nan 0.000 0.455 187 D N -0.377 120.017 120.400 -0.010 0.000 2.309 187 D HA -0.140 4.500 4.640 -0.000 0.000 0.212 187 D C 1.876 178.385 176.300 0.349 0.000 0.968 187 D CA 0.978 55.083 54.000 0.175 0.000 0.882 187 D CB 0.068 40.980 40.800 0.187 0.000 0.918 187 D HN 0.381 nan 8.370 nan 0.000 0.503 188 F N 0.302 120.300 119.950 0.080 0.000 2.325 188 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 188 F C 2.288 178.099 175.800 0.018 0.000 1.090 188 F CA 0.461 58.429 58.000 -0.052 0.000 1.392 188 F CB -0.549 38.364 39.000 -0.144 0.000 1.053 188 F HN -0.023 nan 8.300 nan 0.000 0.521 189 L N -1.311 120.036 121.223 0.208 0.000 2.463 189 L HA 0.044 4.384 4.340 -0.000 0.000 0.219 189 L C 2.129 179.009 176.870 0.017 0.000 1.088 189 L CA 0.498 55.398 54.840 0.100 0.000 0.849 189 L CB -0.357 41.739 42.059 0.061 0.000 1.012 189 L HN -0.106 nan 8.230 nan 0.000 0.468 190 K N -0.119 120.259 120.400 -0.037 0.000 2.044 190 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 190 K C -0.146 176.146 176.600 -0.513 0.000 1.045 190 K CA 1.095 57.185 56.287 -0.327 0.000 0.951 190 K CB 0.192 32.440 32.500 -0.421 0.000 0.738 190 K HN 0.103 nan 8.250 nan 0.000 0.443 191 Y N 0.336 120.747 120.300 0.185 0.000 2.837 191 Y HA 0.207 4.757 4.550 -0.000 0.000 0.356 191 Y C -2.093 173.976 175.900 0.281 0.000 1.035 191 Y CA -2.061 56.145 58.100 0.177 0.000 1.165 191 Y CB 1.218 39.753 38.460 0.124 0.000 1.147 191 Y HN 0.128 nan 8.280 nan 0.000 0.628 192 P HA -0.004 nan 4.420 nan 0.000 0.234 192 P C 0.767 178.241 177.300 0.291 0.000 1.175 192 P CA 0.917 64.209 63.100 0.319 0.000 0.801 192 P CB 0.587 32.384 31.700 0.162 0.000 0.891 193 E N 0.274 120.598 120.200 0.207 0.000 2.204 193 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 193 E C 1.994 178.661 176.600 0.113 0.000 0.990 193 E CA 0.657 57.140 56.400 0.139 0.000 0.821 193 E CB -0.324 29.441 29.700 0.108 0.000 0.750 193 E HN 0.236 nan 8.360 nan 0.000 0.477 194 R N -0.334 120.226 120.500 0.100 0.000 2.241 194 R HA -0.119 4.221 4.340 -0.000 0.000 0.224 194 R C 1.183 177.353 176.300 -0.217 0.000 1.101 194 R CA 1.014 57.056 56.100 -0.096 0.000 0.995 194 R CB 0.018 30.184 30.300 -0.222 0.000 0.870 194 R HN 0.326 nan 8.270 nan 0.000 0.463 195 Y N -1.296 119.047 120.300 0.072 0.000 2.522 195 Y HA 0.237 4.787 4.550 -0.000 0.000 0.277 195 Y C 2.298 178.204 175.900 0.011 0.000 1.104 195 Y CA 0.276 58.399 58.100 0.039 0.000 1.260 195 Y CB -0.174 38.296 38.460 0.017 0.000 1.151 195 Y HN -0.025 nan 8.280 nan 0.000 0.539 196 A N 0.732 123.650 122.820 0.162 0.000 1.898 196 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 196 A C 1.246 178.861 177.584 0.052 0.000 1.181 196 A CA 1.613 53.700 52.037 0.083 0.000 0.620 196 A CB -0.678 18.364 19.000 0.069 0.000 0.819 196 A HN 0.341 nan 8.150 nan 0.000 0.442 197 N N -0.605 118.122 118.700 0.044 0.000 2.683 197 N HA 0.293 5.033 4.740 -0.000 0.000 0.256 197 N C 0.073 175.588 175.510 0.008 0.000 1.270 197 N CA 0.369 53.431 53.050 0.020 0.000 0.954 197 N CB 0.765 39.260 38.487 0.012 0.000 1.289 197 N HN 0.402 nan 8.380 nan 0.000 0.508 198 L N -2.204 119.031 121.223 0.020 0.000 4.831 198 L HA 0.186 4.526 4.340 -0.000 0.000 0.493 198 L C 0.216 177.107 176.870 0.034 0.000 0.843 198 L CA 0.622 55.471 54.840 0.016 0.000 2.008 198 L CB -0.161 41.895 42.059 -0.004 0.000 2.083 198 L HN 0.152 nan 8.230 nan 0.000 0.609 199 G N 1.096 109.923 108.800 0.045 0.000 2.462 199 G HA2 0.124 4.084 3.960 -0.000 0.000 0.283 199 G HA3 0.124 4.084 3.960 -0.000 0.000 0.283 199 G C 0.252 175.183 174.900 0.052 0.000 1.043 199 G CA 0.760 45.883 45.100 0.039 0.000 1.300 199 G HN 0.821 nan 8.290 nan 0.000 0.518 200 A N 0.745 123.611 122.820 0.076 0.000 3.696 200 A HA 1.043 5.363 4.320 -0.000 0.000 0.156 200 A C 0.840 178.417 177.584 -0.012 0.000 1.732 200 A CA 0.728 52.804 52.037 0.066 0.000 1.004 200 A CB 0.887 19.986 19.000 0.165 0.000 1.799 200 A HN 1.759 nan 8.150 nan 0.000 0.665 201 K N 0.323 120.670 120.400 -0.088 0.000 2.792 201 K HA 0.213 4.533 4.320 -0.000 0.000 0.264 201 K C -0.978 175.468 176.600 -0.257 0.000 1.373 201 K CA 0.014 56.222 56.287 -0.132 0.000 0.940 201 K CB -0.805 31.650 32.500 -0.076 0.000 1.377 201 K HN 0.728 nan 8.250 nan 0.000 0.527 202 I N 1.545 121.861 120.570 -0.422 0.000 2.826 202 I HA 0.186 4.356 4.170 -0.000 0.000 0.295 202 I C -1.530 174.349 176.117 -0.396 0.000 1.213 202 I CA -1.313 59.545 61.300 -0.736 0.000 1.436 202 I CB -0.360 37.116 38.000 -0.873 0.000 1.348 202 I HN 0.310 nan 8.210 nan 0.000 0.570 203 P HA 0.065 nan 4.420 nan 0.000 0.271 203 P C -0.864 176.381 177.300 -0.091 0.000 1.233 203 P CA -0.113 62.921 63.100 -0.109 0.000 0.795 203 P CB 0.434 32.144 31.700 0.017 0.000 0.936 204 K N 0.511 120.868 120.400 -0.071 0.000 2.753 204 K HA 0.541 4.861 4.320 -0.000 0.000 0.185 204 K C -0.643 175.884 176.600 -0.120 0.000 1.071 204 K CA -0.355 55.887 56.287 -0.074 0.000 0.999 204 K CB 0.604 33.055 32.500 -0.083 0.000 1.244 204 K HN 0.878 nan 8.250 nan 0.000 0.594 205 G N 0.718 109.490 108.800 -0.048 0.000 3.435 205 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.683 205 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.683 205 G C -1.009 173.971 174.900 0.133 0.000 1.189 205 G CA -1.124 43.942 45.100 -0.058 0.000 1.069 205 G HN 0.177 nan 8.290 nan 0.000 0.508 206 V N 3.619 123.697 119.914 0.273 0.000 2.435 206 V HA 0.716 4.836 4.120 -0.000 0.000 0.290 206 V C 0.763 177.078 176.094 0.369 0.000 1.030 206 V CA -0.953 61.520 62.300 0.290 0.000 0.881 206 V CB 1.537 33.484 31.823 0.206 0.000 0.983 206 V HN 0.945 nan 8.190 nan 0.000 0.445 207 L N 5.053 126.454 121.223 0.297 0.000 2.456 207 L HA 0.601 4.941 4.340 -0.000 0.000 0.257 207 L C -0.746 176.182 176.870 0.097 0.000 1.162 207 L CA 0.125 55.033 54.840 0.113 0.000 0.808 207 L CB 1.128 43.193 42.059 0.010 0.000 1.136 207 L HN 0.486 nan 8.230 nan 0.000 0.466 208 L N 3.678 124.936 121.223 0.059 0.000 2.438 208 L HA 0.630 4.970 4.340 -0.000 0.000 0.270 208 L C -1.134 175.762 176.870 0.043 0.000 0.972 208 L CA -0.280 54.606 54.840 0.077 0.000 0.831 208 L CB 1.784 43.925 42.059 0.136 0.000 1.273 208 L HN 0.393 nan 8.230 nan 0.000 0.405 209 V N 3.047 122.983 119.914 0.037 0.000 2.569 209 V HA 1.032 5.152 4.120 -0.000 0.000 0.301 209 V C -0.498 175.612 176.094 0.027 0.000 1.044 209 V CA 0.492 62.806 62.300 0.023 0.000 0.874 209 V CB 1.352 33.180 31.823 0.008 0.000 1.002 209 V HN 0.863 nan 8.190 nan 0.000 0.424 210 G N 6.012 114.829 108.800 0.028 0.000 2.559 210 G HA2 0.636 4.596 3.960 -0.000 0.000 0.291 210 G HA3 0.636 4.596 3.960 -0.000 0.000 0.291 210 G C -3.476 171.440 174.900 0.027 0.000 1.424 210 G CA -0.750 44.366 45.100 0.027 0.000 0.786 210 G HN 0.641 nan 8.290 nan 0.000 0.485 211 P HA 0.244 nan 4.420 nan 0.000 0.271 211 P C -2.612 174.706 177.300 0.029 0.000 1.238 211 P CA -0.761 62.353 63.100 0.024 0.000 0.794 211 P CB -0.411 31.302 31.700 0.021 0.000 0.959 212 P HA 0.038 nan 4.420 nan 0.000 0.267 212 P C 0.359 177.679 177.300 0.033 0.000 1.200 212 P CA 1.178 64.297 63.100 0.032 0.000 0.772 212 P CB -0.229 31.486 31.700 0.025 0.000 0.855 213 G N 1.520 110.343 108.800 0.040 0.000 2.296 213 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.263 213 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.263 213 G C 0.483 175.403 174.900 0.034 0.000 0.887 213 G CA 0.636 45.757 45.100 0.035 0.000 1.318 213 G HN 0.752 nan 8.290 nan 0.000 0.403 214 T N -0.941 113.637 114.554 0.039 0.000 3.207 214 T HA 0.490 4.840 4.350 -0.000 0.000 0.277 214 T C 1.725 176.444 174.700 0.032 0.000 0.865 214 T CA 1.836 63.957 62.100 0.034 0.000 0.857 214 T CB -0.248 68.639 68.868 0.032 0.000 1.240 214 T HN 2.285 nan 8.240 nan 0.000 0.618 215 G N 1.576 110.396 108.800 0.034 0.000 2.551 215 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.186 215 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.186 215 G C 0.928 175.838 174.900 0.018 0.000 1.002 215 G CA 0.429 45.539 45.100 0.018 0.000 0.723 215 G HN 0.457 nan 8.290 nan 0.000 0.481 216 K N 0.336 120.771 120.400 0.058 0.000 2.117 216 K HA -0.221 4.099 4.320 -0.000 0.000 0.215 216 K C 2.447 179.085 176.600 0.063 0.000 1.053 216 K CA 2.381 58.734 56.287 0.109 0.000 0.935 216 K CB -0.497 32.102 32.500 0.166 0.000 0.719 216 K HN 0.441 nan 8.250 nan 0.000 0.460 217 T N 1.566 116.129 114.554 0.016 0.000 2.732 217 T HA -0.085 4.265 4.350 -0.000 0.000 0.261 217 T C 1.820 176.302 174.700 -0.364 0.000 1.040 217 T CA 0.928 62.839 62.100 -0.316 0.000 1.145 217 T CB -0.312 68.518 68.868 -0.063 0.000 0.866 217 T HN 0.099 nan 8.240 nan 0.000 0.427 218 L N 1.051 122.169 121.223 -0.176 0.000 2.043 218 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 218 L C 2.172 178.957 176.870 -0.143 0.000 1.075 218 L CA 1.476 56.221 54.840 -0.158 0.000 0.752 218 L CB -0.744 41.276 42.059 -0.065 0.000 0.891 218 L HN 0.133 nan 8.230 nan 0.000 0.432 219 L N -0.350 120.829 121.223 -0.074 0.000 2.027 219 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 219 L C 2.607 179.471 176.870 -0.010 0.000 1.074 219 L CA 2.041 56.890 54.840 0.014 0.000 0.745 219 L CB -1.452 40.633 42.059 0.043 0.000 0.898 219 L HN 0.330 nan 8.230 nan 0.000 0.433 220 A N -0.383 122.382 122.820 -0.091 0.000 1.881 220 A HA -0.342 3.977 4.320 -0.000 0.000 0.219 220 A C 2.383 179.883 177.584 -0.140 0.000 1.215 220 A CA 2.540 54.539 52.037 -0.064 0.000 0.648 220 A CB -0.756 18.106 19.000 -0.229 0.000 0.832 220 A HN 0.491 nan 8.150 nan 0.000 0.455 221 K N -0.682 119.431 120.400 -0.478 0.000 2.211 221 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 221 K C 2.224 178.598 176.600 -0.376 0.000 1.047 221 K CA 1.001 56.874 56.287 -0.691 0.000 0.935 221 K CB -0.303 31.725 32.500 -0.787 0.000 0.728 221 K HN 0.517 nan 8.250 nan 0.000 0.452 222 A N 0.727 123.399 122.820 -0.247 0.000 1.873 222 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 222 A C 2.290 179.615 177.584 -0.432 0.000 1.186 222 A CA 1.298 53.178 52.037 -0.263 0.000 0.616 222 A CB -0.653 18.326 19.000 -0.035 0.000 0.823 222 A HN 0.048 nan 8.150 nan 0.000 0.442 223 V N 0.105 119.865 119.914 -0.256 0.000 2.214 223 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 223 V C 3.070 179.047 176.094 -0.195 0.000 1.051 223 V CA 2.313 64.486 62.300 -0.213 0.000 1.003 223 V CB -1.556 30.285 31.823 0.029 0.000 0.635 223 V HN 0.666 nan 8.190 nan 0.000 0.447 224 A N 0.486 123.264 122.820 -0.070 0.000 1.906 224 A HA -0.323 3.997 4.320 -0.000 0.000 0.222 224 A C 2.424 179.914 177.584 -0.156 0.000 1.282 224 A CA 2.960 54.977 52.037 -0.034 0.000 0.675 224 A CB -1.659 17.407 19.000 0.109 0.000 0.838 224 A HN 0.657 nan 8.150 nan 0.000 0.469 225 G N -1.360 107.302 108.800 -0.229 0.000 2.440 225 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 225 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 225 G C 1.458 176.166 174.900 -0.320 0.000 1.154 225 G CA 1.368 46.327 45.100 -0.235 0.000 0.767 225 G HN 0.616 nan 8.290 nan 0.000 0.552 226 E N 0.296 120.221 120.200 -0.457 0.000 2.077 226 E HA 0.052 4.402 4.350 -0.000 0.000 0.193 226 E C 2.779 178.940 176.600 -0.731 0.000 0.989 226 E CA 1.129 57.197 56.400 -0.553 0.000 0.800 226 E CB -0.275 29.030 29.700 -0.658 0.000 0.746 226 E HN 0.359 nan 8.360 nan 0.000 0.452 227 A N -0.352 122.160 122.820 -0.513 0.000 2.121 227 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 227 A C 0.118 177.475 177.584 -0.379 0.000 1.154 227 A CA 1.408 53.202 52.037 -0.405 0.000 0.679 227 A CB -0.402 18.487 19.000 -0.184 0.000 0.795 227 A HN 0.491 nan 8.150 nan 0.000 0.458 228 H N -2.733 116.282 119.070 -0.092 0.000 3.257 228 H HA -0.141 4.415 4.556 -0.000 0.000 0.222 228 H C 0.277 175.575 175.328 -0.049 0.000 1.143 228 H CA 0.759 56.763 56.048 -0.073 0.000 1.152 228 H CB -2.780 26.940 29.762 -0.070 0.000 1.188 228 H HN 0.882 nan 8.280 nan 0.000 0.315 229 V N -0.660 119.268 119.914 0.022 0.000 2.539 229 V HA 0.611 4.731 4.120 -0.000 0.000 0.292 229 V C -1.840 174.273 176.094 0.032 0.000 1.045 229 V CA -1.834 60.489 62.300 0.039 0.000 0.945 229 V CB 2.026 33.875 31.823 0.044 0.000 0.993 229 V HN -0.164 nan 8.190 nan 0.000 0.464 230 P HA 0.076 nan 4.420 nan 0.000 0.269 230 P C -1.057 176.181 177.300 -0.104 0.000 1.205 230 P CA 0.402 63.441 63.100 -0.102 0.000 0.780 230 P CB 0.226 31.845 31.700 -0.135 0.000 0.858 231 F N 1.502 121.162 119.950 -0.483 0.000 2.556 231 F HA 0.597 5.124 4.527 -0.000 0.000 0.314 231 F C -1.544 173.927 175.800 -0.548 0.000 1.106 231 F CA -0.959 56.848 58.000 -0.323 0.000 0.911 231 F CB 1.253 40.148 39.000 -0.176 0.000 1.190 231 F HN 0.053 nan 8.300 nan 0.000 0.448 232 F N 3.640 123.187 119.950 -0.673 0.000 2.507 232 F HA 0.450 4.977 4.527 -0.000 0.000 0.328 232 F C 0.193 175.677 175.800 -0.526 0.000 1.136 232 F CA -0.801 56.950 58.000 -0.416 0.000 0.930 232 F CB 1.969 40.804 39.000 -0.275 0.000 1.166 232 F HN 0.381 nan 8.300 nan 0.000 0.436 233 S N 2.978 118.648 115.700 -0.050 0.000 2.610 233 S HA 0.707 5.177 4.470 -0.000 0.000 0.273 233 S C -0.637 174.003 174.600 0.066 0.000 1.274 233 S CA -0.479 57.771 58.200 0.084 0.000 1.023 233 S CB 0.879 64.231 63.200 0.252 0.000 0.962 233 S HN 0.641 nan 8.310 nan 0.000 0.523 234 M N 3.530 123.148 119.600 0.030 0.000 2.106 234 M HA 0.504 4.984 4.480 -0.000 0.000 0.288 234 M C -0.020 176.321 176.300 0.067 0.000 0.941 234 M CA -0.224 55.113 55.300 0.061 0.000 0.934 234 M CB 1.137 33.746 32.600 0.016 0.000 1.551 234 M HN 0.614 nan 8.290 nan 0.000 0.437 235 G N 3.373 112.247 108.800 0.123 0.000 2.272 235 G HA2 0.297 4.257 3.960 -0.000 0.000 0.274 235 G HA3 0.297 4.257 3.960 -0.000 0.000 0.274 235 G C 0.761 175.736 174.900 0.124 0.000 1.136 235 G CA 0.203 45.349 45.100 0.076 0.000 1.098 235 G HN 1.116 nan 8.290 nan 0.000 0.425 236 G N 2.195 111.028 108.800 0.056 0.000 2.433 236 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 236 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 236 G C 1.796 176.744 174.900 0.079 0.000 1.186 236 G CA 1.152 46.284 45.100 0.052 0.000 0.779 236 G HN 0.612 nan 8.290 nan 0.000 0.543 237 S N 0.167 115.893 115.700 0.043 0.000 2.631 237 S HA 0.172 4.642 4.470 -0.000 0.000 0.217 237 S C 2.015 176.615 174.600 -0.001 0.000 0.958 237 S CA 0.507 58.725 58.200 0.029 0.000 0.920 237 S CB 0.492 63.702 63.200 0.016 0.000 0.776 237 S HN 0.282 nan 8.310 nan 0.000 0.517 238 S N 0.797 116.474 115.700 -0.038 0.000 2.425 238 S HA 0.178 4.648 4.470 -0.000 0.000 0.225 238 S C 0.461 174.863 174.600 -0.329 0.000 1.024 238 S CA 0.473 58.544 58.200 -0.215 0.000 0.951 238 S CB -0.134 62.859 63.200 -0.344 0.000 0.796 238 S HN 0.533 nan 8.310 nan 0.000 0.498 239 F N 1.784 121.740 119.950 0.011 0.000 2.898 239 F HA 0.399 4.926 4.527 -0.000 0.000 0.290 239 F C 0.891 176.698 175.800 0.012 0.000 1.195 239 F CA -0.300 57.707 58.000 0.012 0.000 1.387 239 F CB -0.045 38.960 39.000 0.008 0.000 0.976 239 F HN 0.219 nan 8.300 nan 0.000 0.510 240 I N -3.209 117.426 120.570 0.109 0.000 4.442 240 I HA 0.247 4.417 4.170 -0.000 0.000 0.331 240 I C 0.847 176.997 176.117 0.055 0.000 1.364 240 I CA -0.009 61.340 61.300 0.081 0.000 1.207 240 I CB 0.088 38.126 38.000 0.064 0.000 1.298 240 I HN 0.117 nan 8.210 nan 0.000 0.463 241 E N 1.458 121.678 120.200 0.033 0.000 2.562 241 E HA 0.316 4.666 4.350 -0.000 0.000 0.214 241 E C 0.472 177.098 176.600 0.044 0.000 0.979 241 E CA -0.369 56.047 56.400 0.026 0.000 1.002 241 E CB 0.215 29.912 29.700 -0.006 0.000 1.048 241 E HN 0.447 nan 8.360 nan 0.000 0.488 242 M N 0.396 120.035 119.600 0.064 0.000 2.114 242 M HA 0.365 4.845 4.480 -0.000 0.000 0.280 242 M C -0.242 176.182 176.300 0.207 0.000 1.209 242 M CA -0.581 54.781 55.300 0.103 0.000 1.044 242 M CB 0.431 33.088 32.600 0.095 0.000 1.404 242 M HN -0.022 nan 8.290 nan 0.000 0.499 243 F N -0.986 118.974 119.950 0.017 0.000 2.732 243 F HA 0.409 4.936 4.527 -0.000 0.000 0.394 243 F C 0.788 176.601 175.800 0.022 0.000 1.194 243 F CA -0.923 57.087 58.000 0.016 0.000 1.127 243 F CB 0.824 39.830 39.000 0.009 0.000 1.470 243 F HN 0.185 nan 8.300 nan 0.000 0.505 244 V N 0.963 120.417 119.914 -0.766 0.000 2.867 244 V HA -0.007 4.113 4.120 -0.000 0.000 0.260 244 V C 1.145 177.128 176.094 -0.184 0.000 1.099 244 V CA 2.126 64.102 62.300 -0.541 0.000 1.122 244 V CB -0.955 30.405 31.823 -0.773 0.000 0.708 244 V HN 0.816 nan 8.190 nan 0.000 0.490 245 G N -0.683 108.093 108.800 -0.040 0.000 2.992 245 G HA2 0.225 4.185 3.960 -0.000 0.000 0.201 245 G HA3 0.225 4.185 3.960 -0.000 0.000 0.201 245 G C 0.038 174.962 174.900 0.041 0.000 2.057 245 G CA -0.462 44.651 45.100 0.021 0.000 0.800 245 G HN 0.153 nan 8.290 nan 0.000 0.700 246 L N 2.645 123.907 121.223 0.065 0.000 2.774 246 L HA 0.415 4.755 4.340 -0.000 0.000 0.284 246 L C 0.788 177.711 176.870 0.088 0.000 1.149 246 L CA 0.310 55.189 54.840 0.065 0.000 1.069 246 L CB -1.492 40.602 42.059 0.058 0.000 1.407 246 L HN 0.493 nan 8.230 nan 0.000 0.460 247 G N 0.742 109.603 108.800 0.101 0.000 2.623 247 G HA2 0.564 4.524 3.960 -0.000 0.000 0.290 247 G HA3 0.564 4.524 3.960 -0.000 0.000 0.290 247 G C 0.174 175.175 174.900 0.169 0.000 1.437 247 G CA 0.293 45.504 45.100 0.185 0.000 0.798 247 G HN 0.575 nan 8.290 nan 0.000 0.488 248 A N -0.949 122.025 122.820 0.255 0.000 3.420 248 A HA -0.242 4.078 4.320 -0.000 0.000 0.269 248 A C 2.184 179.738 177.584 -0.051 0.000 1.122 248 A CA 2.922 54.913 52.037 -0.077 0.000 1.023 248 A CB -2.128 16.804 19.000 -0.115 0.000 1.099 248 A HN 2.405 nan 8.150 nan 0.000 0.860 249 S N -0.701 115.043 115.700 0.074 0.000 2.489 249 S HA 0.011 4.481 4.470 -0.000 0.000 0.228 249 S C 1.562 176.213 174.600 0.086 0.000 0.995 249 S CA 0.851 59.079 58.200 0.047 0.000 0.934 249 S CB -0.327 62.904 63.200 0.051 0.000 0.771 249 S HN 0.707 nan 8.310 nan 0.000 0.522 250 R N 0.665 121.284 120.500 0.198 0.000 2.237 250 R HA 0.042 4.382 4.340 -0.000 0.000 0.219 250 R C 1.803 178.193 176.300 0.149 0.000 1.080 250 R CA 1.125 57.376 56.100 0.252 0.000 0.995 250 R CB -0.467 30.176 30.300 0.571 0.000 0.875 250 R HN 0.418 nan 8.270 nan 0.000 0.462 251 V N 0.234 120.156 119.914 0.013 0.000 2.346 251 V HA -0.123 3.996 4.120 -0.000 0.000 0.244 251 V C 2.217 178.374 176.094 0.105 0.000 1.037 251 V CA 1.194 63.515 62.300 0.036 0.000 1.029 251 V CB -0.507 31.237 31.823 -0.132 0.000 0.663 251 V HN 0.220 nan 8.190 nan 0.000 0.454 252 R N -0.190 120.304 120.500 -0.011 0.000 2.328 252 R HA -0.142 4.198 4.340 -0.000 0.000 0.207 252 R C 1.602 177.912 176.300 0.017 0.000 1.056 252 R CA 1.165 57.237 56.100 -0.047 0.000 1.016 252 R CB -0.115 30.132 30.300 -0.088 0.000 0.872 252 R HN 0.590 nan 8.270 nan 0.000 0.471 253 D N -0.887 119.549 120.400 0.061 0.000 2.473 253 D HA -0.053 4.587 4.640 -0.000 0.000 0.230 253 D C 1.630 177.947 176.300 0.028 0.000 1.097 253 D CA -0.059 53.969 54.000 0.047 0.000 0.861 253 D CB 0.450 41.278 40.800 0.046 0.000 1.114 253 D HN 0.103 nan 8.370 nan 0.000 0.500 254 L N 0.477 121.731 121.223 0.051 0.000 2.046 254 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 254 L C 1.868 178.566 176.870 -0.286 0.000 1.077 254 L CA 1.586 56.364 54.840 -0.102 0.000 0.747 254 L CB -0.577 41.434 42.059 -0.080 0.000 0.896 254 L HN -0.043 nan 8.230 nan 0.000 0.432 255 F N -0.606 119.225 119.950 -0.198 0.000 2.259 255 F HA -0.089 4.438 4.527 0.000 0.000 0.298 255 F C 2.483 178.182 175.800 -0.168 0.000 1.088 255 F CA 1.025 58.909 58.000 -0.194 0.000 1.358 255 F CB -0.600 38.331 39.000 -0.116 0.000 1.040 255 F HN 0.104 nan 8.300 nan 0.000 0.505 256 E N 0.327 120.569 120.200 0.070 0.000 2.085 256 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 256 E C 2.241 178.819 176.600 -0.037 0.000 0.994 256 E CA 2.269 58.686 56.400 0.030 0.000 0.801 256 E CB -0.257 29.461 29.700 0.030 0.000 0.743 256 E HN 0.409 nan 8.360 nan 0.000 0.453 257 T N -2.301 112.178 114.554 -0.125 0.000 2.942 257 T HA 0.141 4.491 4.350 -0.000 0.000 0.265 257 T C 1.972 176.479 174.700 -0.322 0.000 1.062 257 T CA 0.741 62.745 62.100 -0.160 0.000 1.139 257 T CB -0.195 68.600 68.868 -0.121 0.000 0.883 257 T HN 0.172 nan 8.240 nan 0.000 0.468 258 A N 2.298 124.753 122.820 -0.608 0.000 1.873 258 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 258 A C 2.334 179.815 177.584 -0.172 0.000 1.186 258 A CA 1.943 53.604 52.037 -0.627 0.000 0.616 258 A CB -0.710 17.866 19.000 -0.706 0.000 0.823 258 A HN 0.454 nan 8.150 nan 0.000 0.442 259 K N 1.034 121.379 120.400 -0.091 0.000 2.147 259 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 259 K C 1.932 178.537 176.600 0.008 0.000 1.049 259 K CA 2.127 58.411 56.287 -0.004 0.000 0.936 259 K CB -0.269 32.255 32.500 0.041 0.000 0.722 259 K HN 0.673 nan 8.250 nan 0.000 0.446 260 K N 0.168 120.571 120.400 0.004 0.000 2.031 260 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 260 K C 1.282 177.911 176.600 0.048 0.000 1.049 260 K CA 1.273 57.575 56.287 0.026 0.000 0.939 260 K CB -0.315 32.203 32.500 0.029 0.000 0.717 260 K HN 0.308 nan 8.250 nan 0.000 0.438 261 Q N 1.213 121.059 119.800 0.077 0.000 2.225 261 Q HA 0.375 4.715 4.340 -0.000 0.000 0.222 261 Q C -0.159 175.914 176.000 0.123 0.000 0.887 261 Q CA -0.419 55.455 55.803 0.119 0.000 0.958 261 Q CB 0.410 29.261 28.738 0.188 0.000 1.058 261 Q HN 0.278 nan 8.270 nan 0.000 0.459 262 A N 2.353 125.221 122.820 0.081 0.000 2.425 262 A HA 0.364 4.684 4.320 -0.000 0.000 0.242 262 A C -2.058 175.564 177.584 0.063 0.000 1.077 262 A CA -1.103 50.977 52.037 0.072 0.000 0.781 262 A CB -0.196 18.830 19.000 0.043 0.000 1.020 262 A HN 0.182 nan 8.150 nan 0.000 0.494 263 P HA 0.260 nan 4.420 nan 0.000 0.266 263 P C -0.095 177.266 177.300 0.101 0.000 1.195 263 P CA 0.420 63.562 63.100 0.070 0.000 0.768 263 P CB 0.742 32.477 31.700 0.059 0.000 0.838 264 S N 1.290 117.060 115.700 0.117 0.000 2.683 264 S HA 0.685 5.155 4.470 -0.000 0.000 0.269 264 S C -1.400 173.296 174.600 0.160 0.000 1.165 264 S CA -0.824 57.491 58.200 0.191 0.000 0.840 264 S CB 0.792 64.214 63.200 0.371 0.000 1.169 264 S HN 0.235 nan 8.310 nan 0.000 0.490 265 I N 1.349 122.049 120.570 0.217 0.000 2.548 265 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 265 I C -1.235 174.907 176.117 0.042 0.000 1.103 265 I CA -0.806 60.567 61.300 0.120 0.000 1.049 265 I CB 1.790 39.888 38.000 0.163 0.000 1.232 265 I HN 0.579 nan 8.210 nan 0.000 0.429 266 I N 5.773 126.295 120.570 -0.079 0.000 2.428 266 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 266 I C -0.447 175.638 176.117 -0.053 0.000 1.019 266 I CA -0.204 60.987 61.300 -0.181 0.000 1.351 266 I CB 0.919 38.672 38.000 -0.412 0.000 1.412 266 I HN 0.344 nan 8.210 nan 0.000 0.513 267 F N 7.566 127.330 119.950 -0.310 0.000 2.467 267 F HA 0.565 5.092 4.527 -0.000 0.000 0.336 267 F C -0.475 175.311 175.800 -0.023 0.000 1.123 267 F CA -1.132 56.793 58.000 -0.125 0.000 0.964 267 F CB 1.026 39.965 39.000 -0.101 0.000 1.136 267 F HN 0.242 nan 8.300 nan 0.000 0.447 268 I N 5.848 126.067 120.570 -0.585 0.000 2.503 268 I HA 0.168 4.338 4.170 -0.000 0.000 0.277 268 I C -0.501 175.126 176.117 -0.817 0.000 1.078 268 I CA -0.636 60.347 61.300 -0.528 0.000 1.184 268 I CB 0.564 38.458 38.000 -0.178 0.000 1.353 268 I HN 0.450 nan 8.210 nan 0.000 0.490 269 D N 5.505 125.258 120.400 -1.078 0.000 2.389 269 D HA 0.015 4.655 4.640 -0.000 0.000 0.247 269 D C 0.495 176.659 176.300 -0.226 0.000 1.128 269 D CA 0.633 54.290 54.000 -0.572 0.000 0.884 269 D CB 0.782 41.473 40.800 -0.181 0.000 1.194 269 D HN 0.531 nan 8.370 nan 0.000 0.441 270 E N 1.954 122.079 120.200 -0.124 0.000 2.246 270 E HA -0.235 4.115 4.350 -0.000 0.000 0.211 270 E C 0.925 177.477 176.600 -0.080 0.000 1.278 270 E CA 0.048 56.407 56.400 -0.067 0.000 0.694 270 E CB -1.118 28.567 29.700 -0.024 0.000 1.166 270 E HN 0.586 nan 8.360 nan 0.000 0.370 271 I N 0.985 121.482 120.570 -0.122 0.000 2.315 271 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 271 I C 1.761 177.827 176.117 -0.084 0.000 1.117 271 I CA 1.709 62.935 61.300 -0.123 0.000 1.404 271 I CB -0.002 37.867 38.000 -0.219 0.000 1.071 271 I HN 0.407 nan 8.210 nan 0.000 0.419 272 D N 1.018 121.370 120.400 -0.079 0.000 2.368 272 D HA -0.100 4.540 4.640 -0.000 0.000 0.250 272 D C 1.314 177.598 176.300 -0.026 0.000 1.142 272 D CA 0.831 54.801 54.000 -0.050 0.000 0.925 272 D CB 0.143 40.916 40.800 -0.045 0.000 0.896 272 D HN 0.437 nan 8.370 nan 0.000 0.525 273 A N 0.508 123.316 122.820 -0.021 0.000 2.167 273 A HA 0.251 4.571 4.320 -0.000 0.000 0.208 273 A C 1.977 179.570 177.584 0.015 0.000 1.198 273 A CA 0.037 52.075 52.037 0.002 0.000 0.863 273 A CB -0.077 18.929 19.000 0.010 0.000 0.904 273 A HN 0.370 nan 8.150 nan 0.000 0.484 274 I N -4.873 115.700 120.570 0.005 0.000 4.147 274 I HA 0.444 4.614 4.170 -0.000 0.000 0.329 274 I C 0.860 176.971 176.117 -0.010 0.000 1.424 274 I CA 0.227 61.532 61.300 0.009 0.000 1.127 274 I CB 0.810 38.819 38.000 0.015 0.000 1.128 274 I HN 0.028 nan 8.210 nan 0.000 0.417 275 G N 1.989 110.778 108.800 -0.017 0.000 4.649 275 G HA2 0.325 4.285 3.960 -0.000 0.000 0.312 275 G HA3 0.325 4.285 3.960 -0.000 0.000 0.312 275 G C 0.116 175.008 174.900 -0.013 0.000 1.403 275 G CA -0.466 44.623 45.100 -0.017 0.000 1.248 275 G HN 0.144 nan 8.290 nan 0.000 0.581 288 D N -0.224 120.112 120.400 -0.107 0.000 2.360 288 D HA 0.134 4.774 4.640 -0.000 0.000 0.210 288 D C -0.005 176.242 176.300 -0.089 0.000 1.047 288 D CA 0.418 54.361 54.000 -0.094 0.000 0.854 288 D CB 0.474 41.212 40.800 -0.103 0.000 0.936 288 D HN 0.629 nan 8.370 nan 0.000 0.514 289 E N -0.286 119.856 120.200 -0.096 0.000 4.505 289 E HA 0.087 4.437 4.350 -0.000 0.000 0.553 289 E C 1.292 177.865 176.600 -0.044 0.000 1.022 289 E CA 0.108 56.472 56.400 -0.060 0.000 3.619 289 E CB 0.358 30.027 29.700 -0.052 0.000 2.034 289 E HN -0.046 nan 8.360 nan 0.000 0.479 290 R N 0.161 120.645 120.500 -0.027 0.000 2.307 290 R HA 0.174 4.514 4.340 -0.000 0.000 0.200 290 R C 1.154 177.446 176.300 -0.013 0.000 0.893 290 R CA 0.301 56.396 56.100 -0.009 0.000 1.042 290 R CB -0.150 30.152 30.300 0.003 0.000 1.059 290 R HN 0.266 nan 8.270 nan 0.000 0.530 291 E N 1.894 122.079 120.200 -0.024 0.000 2.505 291 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 291 E C 1.192 177.764 176.600 -0.047 0.000 1.111 291 E CA 0.039 56.420 56.400 -0.033 0.000 0.887 291 E CB 0.092 29.774 29.700 -0.030 0.000 0.913 291 E HN 0.470 nan 8.360 nan 0.000 0.517 292 Q N 0.059 119.832 119.800 -0.045 0.000 2.046 292 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 292 Q C 1.472 177.423 176.000 -0.082 0.000 0.975 292 Q CA 1.790 57.560 55.803 -0.055 0.000 0.836 292 Q CB -0.003 28.711 28.738 -0.039 0.000 0.896 292 Q HN 0.134 nan 8.270 nan 0.000 0.428 293 T N 1.505 116.004 114.554 -0.092 0.000 2.857 293 T HA 0.007 4.357 4.350 -0.000 0.000 0.266 293 T C 0.940 175.538 174.700 -0.169 0.000 1.048 293 T CA 0.338 62.321 62.100 -0.195 0.000 1.139 293 T CB -0.134 68.574 68.868 -0.267 0.000 0.874 293 T HN 0.142 nan 8.240 nan 0.000 0.455 294 L N 1.668 122.830 121.223 -0.101 0.000 2.482 294 L HA 0.294 4.634 4.340 -0.000 0.000 0.242 294 L C 1.411 178.234 176.870 -0.078 0.000 1.210 294 L CA 0.269 55.064 54.840 -0.074 0.000 0.819 294 L CB -0.151 41.883 42.059 -0.042 0.000 1.203 294 L HN 0.260 nan 8.230 nan 0.000 0.495 295 N N -0.760 117.902 118.700 -0.064 0.000 2.887 295 N HA -0.288 4.452 4.740 -0.000 0.000 0.219 295 N C 1.022 176.471 175.510 -0.101 0.000 0.855 295 N CA 1.824 54.832 53.050 -0.071 0.000 1.164 295 N CB -0.671 37.779 38.487 -0.062 0.000 0.969 295 N HN 0.790 nan 8.380 nan 0.000 0.610 296 Q N 0.823 120.549 119.800 -0.124 0.000 2.352 296 Q HA 0.221 4.561 4.340 -0.000 0.000 0.212 296 Q C 2.122 177.998 176.000 -0.207 0.000 0.888 296 Q CA -0.123 55.581 55.803 -0.165 0.000 0.934 296 Q CB 0.307 28.947 28.738 -0.163 0.000 1.093 296 Q HN 0.632 nan 8.270 nan 0.000 0.523 297 L N 0.241 121.367 121.223 -0.163 0.000 2.072 297 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 297 L C 1.552 178.314 176.870 -0.181 0.000 1.079 297 L CA 0.733 55.480 54.840 -0.155 0.000 0.752 297 L CB 0.004 42.041 42.059 -0.036 0.000 0.906 297 L HN 0.184 nan 8.230 nan 0.000 0.436 298 L N -0.432 120.717 121.223 -0.122 0.000 2.633 298 L HA -0.048 4.292 4.340 -0.000 0.000 0.235 298 L C 2.251 179.031 176.870 -0.150 0.000 1.163 298 L CA 0.935 55.708 54.840 -0.112 0.000 0.859 298 L CB -0.995 41.026 42.059 -0.063 0.000 0.973 298 L HN 0.190 nan 8.230 nan 0.000 0.451 299 A N -0.410 122.288 122.820 -0.203 0.000 1.859 299 A HA -0.017 4.303 4.320 -0.000 0.000 0.212 299 A C 2.166 179.585 177.584 -0.276 0.000 1.238 299 A CA 0.541 52.447 52.037 -0.218 0.000 0.613 299 A CB -0.229 18.629 19.000 -0.237 0.000 0.904 299 A HN 0.302 nan 8.150 nan 0.000 0.457 300 E N -0.707 119.223 120.200 -0.449 0.000 2.409 300 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 300 E C 1.539 177.817 176.600 -0.537 0.000 1.024 300 E CA 0.850 56.878 56.400 -0.619 0.000 0.861 300 E CB -0.112 28.867 29.700 -1.201 0.000 0.788 300 E HN 0.671 nan 8.360 nan 0.000 0.521 301 M N 0.026 119.391 119.600 -0.391 0.000 2.382 301 M HA 0.006 4.486 4.480 -0.000 0.000 0.247 301 M C 1.085 177.308 176.300 -0.129 0.000 1.104 301 M CA 0.372 55.554 55.300 -0.197 0.000 1.030 301 M CB 0.608 33.105 32.600 -0.171 0.000 1.424 301 M HN -0.164 nan 8.290 nan 0.000 0.486 302 D N -0.333 119.996 120.400 -0.118 0.000 2.259 302 D HA 0.103 4.743 4.640 -0.000 0.000 0.216 302 D C 1.197 177.475 176.300 -0.037 0.000 0.961 302 D CA 1.033 54.990 54.000 -0.072 0.000 0.878 302 D CB 0.531 41.292 40.800 -0.065 0.000 1.009 302 D HN 0.454 nan 8.370 nan 0.000 0.490 303 G N -0.360 108.438 108.800 -0.004 0.000 3.410 303 G HA2 0.290 4.250 3.960 -0.000 0.000 0.189 303 G HA3 0.290 4.250 3.960 -0.000 0.000 0.189 303 G C 0.296 175.242 174.900 0.076 0.000 1.404 303 G CA 0.152 45.284 45.100 0.054 0.000 0.898 303 G HN 0.260 nan 8.290 nan 0.000 0.650 304 F N -0.979 118.928 119.950 -0.072 0.000 2.577 304 F HA 0.427 4.954 4.527 -0.000 0.000 0.282 304 F C 1.773 177.543 175.800 -0.050 0.000 0.957 304 F CA 1.148 59.106 58.000 -0.070 0.000 1.168 304 F CB 0.368 39.315 39.000 -0.089 0.000 0.958 304 F HN 0.427 nan 8.300 nan 0.000 0.702 305 G N 0.298 108.468 108.800 -1.050 0.000 2.944 305 G HA2 0.388 4.348 3.960 -0.000 0.000 0.220 305 G HA3 0.388 4.348 3.960 -0.000 0.000 0.220 305 G C -0.463 174.197 174.900 -0.401 0.000 1.100 305 G CA 0.532 45.063 45.100 -0.949 0.000 0.780 305 G HN 0.476 nan 8.290 nan 0.000 0.539 306 S N -0.723 114.827 115.700 -0.250 0.000 2.543 306 S HA 0.452 4.922 4.470 -0.000 0.000 0.271 306 S C -0.344 174.209 174.600 -0.080 0.000 1.148 306 S CA -0.725 57.395 58.200 -0.133 0.000 0.914 306 S CB 2.128 65.271 63.200 -0.097 0.000 1.096 306 S HN 0.099 nan 8.310 nan 0.000 0.471 307 E N 1.106 121.268 120.200 -0.064 0.000 2.431 307 E HA 0.087 4.437 4.350 -0.000 0.000 0.200 307 E C 1.053 177.632 176.600 -0.035 0.000 0.995 307 E CA -0.154 56.218 56.400 -0.047 0.000 0.915 307 E CB 0.065 29.737 29.700 -0.047 0.000 0.930 307 E HN 0.566 nan 8.360 nan 0.000 0.496 308 N N 1.781 120.463 118.700 -0.030 0.000 2.080 308 N HA -0.066 4.674 4.740 -0.000 0.000 0.189 308 N C 0.846 176.353 175.510 -0.004 0.000 1.036 308 N CA 0.711 53.752 53.050 -0.015 0.000 0.846 308 N CB -0.063 38.416 38.487 -0.013 0.000 1.015 308 N HN 0.008 nan 8.380 nan 0.000 0.423 309 A N 2.819 125.637 122.820 -0.003 0.000 2.488 309 A HA 0.270 4.590 4.320 -0.000 0.000 0.249 309 A C -2.233 175.356 177.584 0.007 0.000 1.083 309 A CA -0.845 51.198 52.037 0.009 0.000 0.768 309 A CB 0.006 19.014 19.000 0.013 0.000 1.017 309 A HN 0.070 nan 8.150 nan 0.000 0.496 310 P HA 0.421 nan 4.420 nan 0.000 0.291 310 P C -1.043 176.272 177.300 0.025 0.000 1.378 310 P CA -0.173 62.930 63.100 0.005 0.000 0.853 310 P CB 1.119 32.826 31.700 0.011 0.000 1.002 311 V N 5.594 125.520 119.914 0.019 0.000 2.483 311 V HA 0.403 4.523 4.120 -0.000 0.000 0.297 311 V C 0.138 176.248 176.094 0.027 0.000 1.027 311 V CA -0.539 61.777 62.300 0.027 0.000 0.855 311 V CB 2.047 33.875 31.823 0.009 0.000 0.995 311 V HN 0.399 nan 8.190 nan 0.000 0.424 312 I N 5.165 125.762 120.570 0.046 0.000 2.354 312 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 312 I C -0.003 176.152 176.117 0.062 0.000 1.007 312 I CA -0.637 60.700 61.300 0.063 0.000 1.167 312 I CB 1.783 39.851 38.000 0.113 0.000 1.320 312 I HN 0.337 nan 8.210 nan 0.000 0.458 313 V N 8.424 128.366 119.914 0.048 0.000 2.775 313 V HA 0.358 4.478 4.120 -0.000 0.000 0.299 313 V C -0.183 176.047 176.094 0.226 0.000 1.062 313 V CA -0.007 62.344 62.300 0.085 0.000 1.063 313 V CB 1.471 33.349 31.823 0.091 0.000 0.994 313 V HN 0.507 nan 8.190 nan 0.000 0.483 314 L N 6.719 128.120 121.223 0.297 0.000 2.406 314 L HA 0.789 5.129 4.340 -0.000 0.000 0.272 314 L C -0.142 176.958 176.870 0.384 0.000 0.980 314 L CA -0.338 54.734 54.840 0.388 0.000 0.831 314 L CB 1.683 43.972 42.059 0.382 0.000 1.253 314 L HN 0.734 nan 8.230 nan 0.000 0.406 315 A N 2.515 125.489 122.820 0.256 0.000 2.330 315 A HA 0.993 5.313 4.320 -0.000 0.000 0.329 315 A C -0.662 176.920 177.584 -0.004 0.000 1.135 315 A CA -0.389 51.627 52.037 -0.035 0.000 0.817 315 A CB 1.769 20.546 19.000 -0.371 0.000 1.269 315 A HN 0.745 nan 8.150 nan 0.000 0.469 316 A N -0.029 122.753 122.820 -0.063 0.000 2.413 316 A HA 0.916 5.236 4.320 -0.000 0.000 0.307 316 A C -0.276 177.280 177.584 -0.047 0.000 1.087 316 A CA -0.089 51.969 52.037 0.036 0.000 0.750 316 A CB 1.696 20.822 19.000 0.209 0.000 1.296 316 A HN 1.739 nan 8.150 nan 0.000 0.423 317 T N -0.578 113.965 114.554 -0.020 0.000 2.853 317 T HA 0.414 4.764 4.350 -0.000 0.000 0.311 317 T C 0.338 175.035 174.700 -0.005 0.000 1.307 317 T CA -0.314 61.766 62.100 -0.033 0.000 1.019 317 T CB 1.636 70.463 68.868 -0.069 0.000 1.264 317 T HN 0.682 nan 8.240 nan 0.000 0.497 318 N N 1.068 119.765 118.700 -0.005 0.000 2.335 318 N HA 0.228 4.968 4.740 -0.000 0.000 0.197 318 N C 0.077 175.588 175.510 0.000 0.000 1.045 318 N CA 0.544 53.597 53.050 0.005 0.000 0.928 318 N CB 0.383 38.875 38.487 0.008 0.000 1.118 318 N HN 0.353 nan 8.380 nan 0.000 0.471 319 R N 1.373 121.871 120.500 -0.004 0.000 2.287 319 R HA 0.260 4.600 4.340 -0.000 0.000 0.327 319 R C -1.954 174.339 176.300 -0.012 0.000 1.109 319 R CA -1.667 54.431 56.100 -0.004 0.000 1.013 319 R CB 0.743 31.041 30.300 -0.002 0.000 1.126 319 R HN 0.469 nan 8.270 nan 0.000 0.503 320 P HA -0.061 nan 4.420 nan 0.000 0.245 320 P C 0.536 177.830 177.300 -0.011 0.000 1.212 320 P CA 0.464 63.553 63.100 -0.019 0.000 0.774 320 P CB 0.352 32.042 31.700 -0.016 0.000 0.999 321 E N 1.570 121.766 120.200 -0.006 0.000 2.028 321 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 321 E C 1.980 178.578 176.600 -0.004 0.000 0.988 321 E CA 1.095 57.494 56.400 -0.002 0.000 0.799 321 E CB -1.168 28.532 29.700 0.000 0.000 0.755 321 E HN 0.344 nan 8.360 nan 0.000 0.447 322 I N -0.310 120.257 120.570 -0.006 0.000 3.564 322 I HA 0.147 4.317 4.170 -0.000 0.000 0.294 322 I C 1.073 177.184 176.117 -0.011 0.000 1.289 322 I CA -0.336 60.960 61.300 -0.006 0.000 1.325 322 I CB -0.128 37.869 38.000 -0.005 0.000 1.039 322 I HN 0.000 nan 8.210 nan 0.000 0.474 323 L N 3.138 124.351 121.223 -0.017 0.000 2.628 323 L HA -0.048 4.292 4.340 -0.000 0.000 0.274 323 L C 0.227 177.089 176.870 -0.013 0.000 1.209 323 L CA 0.201 55.025 54.840 -0.026 0.000 0.930 323 L CB 0.058 42.095 42.059 -0.036 0.000 1.183 323 L HN 0.329 nan 8.230 nan 0.000 0.492 324 D N 7.671 128.065 120.400 -0.011 0.000 2.662 324 D HA -0.067 4.573 4.640 -0.000 0.000 0.233 324 D C -1.284 175.023 176.300 0.012 0.000 1.129 324 D CA -0.926 53.075 54.000 0.001 0.000 0.851 324 D CB 0.964 41.766 40.800 0.003 0.000 1.152 324 D HN 0.325 nan 8.370 nan 0.000 0.507 325 P HA -0.209 nan 4.420 nan 0.000 0.217 325 P C 0.945 178.263 177.300 0.029 0.000 1.148 325 P CA 1.408 64.519 63.100 0.019 0.000 0.828 325 P CB -0.008 31.700 31.700 0.013 0.000 0.783 326 A N -0.323 122.514 122.820 0.028 0.000 2.015 326 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 326 A C 2.244 179.864 177.584 0.058 0.000 1.163 326 A CA 1.054 53.110 52.037 0.032 0.000 0.646 326 A CB -1.431 17.580 19.000 0.019 0.000 0.806 326 A HN 0.179 nan 8.150 nan 0.000 0.448 327 L N -1.446 119.833 121.223 0.094 0.000 2.492 327 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 327 L C 1.982 178.997 176.870 0.242 0.000 1.132 327 L CA 0.428 55.386 54.840 0.197 0.000 0.850 327 L CB -0.124 42.074 42.059 0.232 0.000 0.966 327 L HN 0.383 nan 8.230 nan 0.000 0.454 328 M N -1.413 118.273 119.600 0.143 0.000 2.333 328 M HA 0.109 4.589 4.480 -0.000 0.000 0.257 328 M C 0.608 176.955 176.300 0.079 0.000 1.078 328 M CA -0.008 55.370 55.300 0.130 0.000 1.005 328 M CB 0.381 33.038 32.600 0.095 0.000 1.444 328 M HN -0.000 nan 8.290 nan 0.000 0.496 329 R N 2.935 123.470 120.500 0.058 0.000 2.484 329 R HA 0.125 4.465 4.340 -0.000 0.000 0.293 329 R C -2.393 173.919 176.300 0.020 0.000 1.023 329 R CA -1.267 54.852 56.100 0.031 0.000 1.037 329 R CB 0.195 30.505 30.300 0.018 0.000 0.951 329 R HN -0.072 nan 8.270 nan 0.000 0.418 330 P HA -0.065 nan 4.420 nan 0.000 0.263 330 P C 0.396 177.686 177.300 -0.017 0.000 1.175 330 P CA 1.095 64.198 63.100 0.005 0.000 0.761 330 P CB 0.573 32.276 31.700 0.005 0.000 0.794 331 G N 2.195 110.974 108.800 -0.034 0.000 2.259 331 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 331 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 331 G C 0.813 175.649 174.900 -0.108 0.000 1.001 331 G CA 0.027 45.091 45.100 -0.061 0.000 0.627 331 G HN 0.521 nan 8.290 nan 0.000 0.501 332 R N -0.800 119.631 120.500 -0.115 0.000 1.752 332 R HA 0.633 4.973 4.340 -0.000 0.000 0.123 332 R C 0.364 176.457 176.300 -0.345 0.000 1.996 332 R CA -0.098 55.855 56.100 -0.246 0.000 1.800 332 R CB -0.345 29.882 30.300 -0.121 0.000 1.356 332 R HN 0.097 nan 8.270 nan 0.000 0.507 333 F N 2.862 122.829 119.950 0.029 0.000 2.752 333 F HA 0.071 4.598 4.527 -0.000 0.000 0.332 333 F C 0.646 176.466 175.800 0.034 0.000 1.188 333 F CA -0.422 57.600 58.000 0.037 0.000 1.296 333 F CB 0.062 39.084 39.000 0.037 0.000 1.526 333 F HN 0.379 nan 8.300 nan 0.000 0.576 334 D N 0.306 120.772 120.400 0.110 0.000 2.263 334 D HA -0.164 4.476 4.640 -0.000 0.000 0.208 334 D C 0.872 177.228 176.300 0.093 0.000 0.971 334 D CA 0.766 54.814 54.000 0.081 0.000 0.867 334 D CB -0.008 40.814 40.800 0.036 0.000 0.929 334 D HN 0.451 nan 8.370 nan 0.000 0.492 335 R N -0.346 120.226 120.500 0.119 0.000 2.950 335 R HA 0.541 4.881 4.340 -0.000 0.000 0.253 335 R C -0.529 175.848 176.300 0.129 0.000 1.168 335 R CA -0.978 55.187 56.100 0.108 0.000 1.014 335 R CB 1.292 31.649 30.300 0.096 0.000 1.228 335 R HN 0.106 nan 8.270 nan 0.000 0.487 336 Q N -0.178 119.681 119.800 0.098 0.000 2.626 336 Q HA 0.569 4.909 4.340 -0.000 0.000 0.300 336 Q C -1.559 174.484 176.000 0.072 0.000 0.988 336 Q CA -1.209 54.648 55.803 0.091 0.000 0.761 336 Q CB 2.518 31.297 28.738 0.068 0.000 1.494 336 Q HN 0.323 nan 8.270 nan 0.000 0.439 337 V N 2.024 121.977 119.914 0.066 0.000 2.398 337 V HA 0.301 4.421 4.120 -0.000 0.000 0.282 337 V C -0.886 175.232 176.094 0.040 0.000 1.014 337 V CA -0.603 61.726 62.300 0.049 0.000 0.838 337 V CB 1.139 32.994 31.823 0.053 0.000 1.018 337 V HN 0.583 nan 8.190 nan 0.000 0.432 338 L N 4.995 126.235 121.223 0.029 0.000 2.349 338 L HA 0.685 5.025 4.340 -0.000 0.000 0.275 338 L C -0.091 176.789 176.870 0.017 0.000 1.115 338 L CA -0.008 54.846 54.840 0.023 0.000 0.820 338 L CB 1.391 43.461 42.059 0.019 0.000 1.135 338 L HN 0.421 nan 8.230 nan 0.000 0.445 339 V N 2.372 122.297 119.914 0.019 0.000 2.737 339 V HA 0.410 4.530 4.120 -0.000 0.000 0.298 339 V C -1.334 174.771 176.094 0.018 0.000 1.163 339 V CA -0.391 61.917 62.300 0.014 0.000 0.925 339 V CB 2.060 33.889 31.823 0.009 0.000 1.037 339 V HN 0.825 nan 8.190 nan 0.000 0.433 340 D N 3.307 123.716 120.400 0.015 0.000 2.592 340 D HA 0.499 5.139 4.640 -0.000 0.000 0.259 340 D C -0.450 175.861 176.300 0.018 0.000 1.144 340 D CA -0.601 53.410 54.000 0.018 0.000 1.080 340 D CB 0.848 41.658 40.800 0.017 0.000 1.225 340 D HN 0.508 nan 8.370 nan 0.000 0.619 341 K N 1.376 121.788 120.400 0.020 0.000 2.547 341 K HA 0.002 4.322 4.320 -0.000 0.000 0.275 341 K C -2.053 174.559 176.600 0.021 0.000 1.001 341 K CA -0.256 56.044 56.287 0.022 0.000 1.111 341 K CB -0.367 32.148 32.500 0.024 0.000 0.832 341 K HN 0.274 nan 8.250 nan 0.000 0.485 342 P HA -0.064 nan 4.420 nan 0.000 0.269 342 P C -0.416 176.903 177.300 0.030 0.000 1.209 342 P CA -0.187 62.922 63.100 0.015 0.000 0.776 342 P CB 0.544 32.245 31.700 0.002 0.000 0.876 343 D N 2.492 122.915 120.400 0.039 0.000 2.169 343 D HA -0.117 4.523 4.640 -0.000 0.000 0.253 343 D C 1.185 177.550 176.300 0.108 0.000 1.257 343 D CA -0.179 53.867 54.000 0.077 0.000 0.976 343 D CB -0.118 40.730 40.800 0.081 0.000 1.195 343 D HN 0.319 nan 8.370 nan 0.000 0.534 344 F N 0.839 120.791 119.950 0.003 0.000 2.051 344 F HA -0.188 4.339 4.527 -0.000 0.000 0.296 344 F C 2.088 177.890 175.800 0.003 0.000 1.122 344 F CA 1.792 59.794 58.000 0.004 0.000 1.201 344 F CB -0.389 38.612 39.000 0.003 0.000 0.978 344 F HN 0.170 nan 8.300 nan 0.000 0.472 345 N N 0.371 119.021 118.700 -0.082 0.000 2.364 345 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 345 N C 1.954 177.384 175.510 -0.133 0.000 1.022 345 N CA 1.028 53.973 53.050 -0.175 0.000 0.883 345 N CB -0.730 37.752 38.487 -0.008 0.000 0.965 345 N HN 0.483 nan 8.380 nan 0.000 0.438 346 G N 0.893 109.653 108.800 -0.068 0.000 2.459 346 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 346 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 346 G C 1.660 176.509 174.900 -0.084 0.000 1.183 346 G CA 0.697 45.764 45.100 -0.054 0.000 0.776 346 G HN 0.180 nan 8.290 nan 0.000 0.552 347 R N -0.338 120.099 120.500 -0.106 0.000 2.127 347 R HA -0.012 4.328 4.340 -0.000 0.000 0.238 347 R C 2.705 178.907 176.300 -0.163 0.000 1.134 347 R CA 1.066 57.101 56.100 -0.109 0.000 0.975 347 R CB -0.424 29.820 30.300 -0.094 0.000 0.865 347 R HN 0.347 nan 8.270 nan 0.000 0.447 348 V N 0.535 120.283 119.914 -0.277 0.000 2.379 348 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 348 V C 2.065 178.071 176.094 -0.148 0.000 1.044 348 V CA 1.536 63.680 62.300 -0.261 0.000 1.036 348 V CB -0.389 31.211 31.823 -0.371 0.000 0.664 348 V HN 0.256 nan 8.190 nan 0.000 0.453 349 E N 0.467 120.590 120.200 -0.129 0.000 2.028 349 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 349 E C 2.370 178.915 176.600 -0.092 0.000 0.988 349 E CA 1.444 57.786 56.400 -0.096 0.000 0.799 349 E CB -0.296 29.354 29.700 -0.084 0.000 0.755 349 E HN 0.462 nan 8.360 nan 0.000 0.447 350 I N 1.036 121.563 120.570 -0.071 0.000 2.087 350 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 350 I C 2.630 178.747 176.117 0.001 0.000 1.054 350 I CA 1.141 62.418 61.300 -0.038 0.000 1.311 350 I CB -1.435 36.594 38.000 0.050 0.000 1.024 350 I HN 0.122 nan 8.210 nan 0.000 0.402 351 L N 0.626 121.854 121.223 0.007 0.000 2.043 351 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 351 L C 2.649 179.520 176.870 0.001 0.000 1.075 351 L CA 1.896 56.748 54.840 0.020 0.000 0.752 351 L CB -0.913 41.133 42.059 -0.022 0.000 0.891 351 L HN 0.248 nan 8.230 nan 0.000 0.432 352 K N -1.515 118.859 120.400 -0.043 0.000 2.062 352 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 352 K C 2.029 178.588 176.600 -0.068 0.000 1.051 352 K CA 1.082 57.340 56.287 -0.049 0.000 0.941 352 K CB -0.026 32.437 32.500 -0.062 0.000 0.719 352 K HN 0.133 nan 8.250 nan 0.000 0.440 353 V N 1.072 120.910 119.914 -0.128 0.000 2.252 353 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 353 V C 2.043 177.998 176.094 -0.232 0.000 1.056 353 V CA 1.860 64.023 62.300 -0.228 0.000 1.022 353 V CB -0.513 31.074 31.823 -0.392 0.000 0.641 353 V HN 0.442 nan 8.190 nan 0.000 0.445 354 H N -1.692 117.363 119.070 -0.024 0.000 2.551 354 H HA 0.156 4.712 4.556 -0.000 0.000 0.266 354 H C 2.082 177.399 175.328 -0.018 0.000 0.977 354 H CA 0.762 56.798 56.048 -0.021 0.000 1.163 354 H CB 0.165 29.915 29.762 -0.020 0.000 1.381 354 H HN 0.385 nan 8.280 nan 0.000 0.581 355 I N 0.619 121.231 120.570 0.070 0.000 2.546 355 I HA -0.108 4.062 4.170 -0.000 0.000 0.255 355 I C 0.809 176.940 176.117 0.023 0.000 1.163 355 I CA 0.424 61.748 61.300 0.040 0.000 1.457 355 I CB 0.149 38.161 38.000 0.019 0.000 1.092 355 I HN -0.067 nan 8.210 nan 0.000 0.434 356 K N 0.452 120.858 120.400 0.009 0.000 2.524 356 K HA 0.053 4.373 4.320 -0.000 0.000 0.279 356 K C 1.087 177.692 176.600 0.009 0.000 0.993 356 K CA 1.025 57.312 56.287 0.000 0.000 1.030 356 K CB 0.169 32.660 32.500 -0.014 0.000 0.891 356 K HN 0.428 nan 8.250 nan 0.000 0.488 357 G N 1.280 110.082 108.800 0.004 0.000 2.320 357 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 357 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.242 357 G C 0.039 174.942 174.900 0.005 0.000 1.033 357 G CA 0.121 45.224 45.100 0.004 0.000 0.620 357 G HN 0.477 nan 8.290 nan 0.000 0.517 358 V N 2.200 122.119 119.914 0.009 0.000 2.530 358 V HA 0.335 4.455 4.120 -0.000 0.000 0.282 358 V C 1.102 177.201 176.094 0.007 0.000 1.048 358 V CA -0.442 61.862 62.300 0.007 0.000 0.997 358 V CB 1.509 33.338 31.823 0.011 0.000 0.987 358 V HN 0.348 nan 8.190 nan 0.000 0.477 359 K N 4.344 124.747 120.400 0.005 0.000 2.451 359 K HA 0.317 4.637 4.320 -0.000 0.000 0.280 359 K C -0.644 175.966 176.600 0.017 0.000 1.020 359 K CA 0.105 56.398 56.287 0.009 0.000 1.008 359 K CB 0.301 32.806 32.500 0.007 0.000 0.917 359 K HN 0.508 nan 8.250 nan 0.000 0.478 360 L N 1.076 122.311 121.223 0.020 0.000 2.257 360 L HA 0.424 4.764 4.340 -0.000 0.000 0.257 360 L C 0.662 177.549 176.870 0.029 0.000 1.033 360 L CA -0.600 54.256 54.840 0.027 0.000 0.835 360 L CB 1.786 43.858 42.059 0.022 0.000 1.398 360 L HN 0.673 nan 8.230 nan 0.000 0.429 361 A N -0.668 122.172 122.820 0.032 0.000 2.303 361 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 361 A C 0.977 178.572 177.584 0.018 0.000 1.205 361 A CA 0.190 52.245 52.037 0.030 0.000 0.875 361 A CB -0.177 18.846 19.000 0.038 0.000 0.910 361 A HN 0.886 nan 8.150 nan 0.000 0.501 362 N N 0.015 118.724 118.700 0.015 0.000 2.929 362 N HA -0.161 4.579 4.740 -0.000 0.000 0.234 362 N C -0.300 175.215 175.510 0.009 0.000 0.908 362 N CA 1.660 54.717 53.050 0.010 0.000 0.993 362 N CB -0.886 37.606 38.487 0.009 0.000 1.075 362 N HN 0.838 nan 8.380 nan 0.000 0.603 363 D N -0.462 119.943 120.400 0.009 0.000 2.891 363 D HA 0.169 4.809 4.640 -0.000 0.000 0.312 363 D C -0.234 176.071 176.300 0.009 0.000 1.354 363 D CA -0.157 53.846 54.000 0.006 0.000 0.838 363 D CB -0.113 40.687 40.800 -0.001 0.000 1.117 363 D HN -0.051 nan 8.370 nan 0.000 0.473 364 V N 1.126 121.048 119.914 0.014 0.000 2.270 364 V HA 0.190 4.310 4.120 -0.000 0.000 0.263 364 V C 0.382 176.486 176.094 0.017 0.000 1.066 364 V CA -0.882 61.428 62.300 0.018 0.000 0.857 364 V CB -0.025 31.811 31.823 0.021 0.000 1.099 364 V HN 0.222 nan 8.190 nan 0.000 0.476 365 N N 3.093 121.805 118.700 0.020 0.000 2.421 365 N HA 0.142 4.882 4.740 -0.000 0.000 0.260 365 N C 1.012 176.539 175.510 0.029 0.000 1.173 365 N CA -0.530 52.535 53.050 0.026 0.000 0.960 365 N CB 0.647 39.153 38.487 0.031 0.000 1.273 365 N HN 0.560 nan 8.380 nan 0.000 0.497 366 L N 3.808 125.042 121.223 0.018 0.000 2.017 366 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 366 L C 2.124 178.995 176.870 0.002 0.000 1.073 366 L CA 1.801 56.643 54.840 0.003 0.000 0.745 366 L CB -0.538 41.511 42.059 -0.016 0.000 0.894 366 L HN 0.645 nan 8.230 nan 0.000 0.432 367 Q N -0.890 118.922 119.800 0.019 0.000 2.173 367 Q HA -0.307 4.033 4.340 -0.000 0.000 0.208 367 Q C 2.113 178.216 176.000 0.171 0.000 0.989 367 Q CA 1.957 57.809 55.803 0.082 0.000 0.872 367 Q CB -0.416 28.436 28.738 0.190 0.000 0.909 367 Q HN 0.610 nan 8.270 nan 0.000 0.420 368 E N 0.440 120.708 120.200 0.114 0.000 2.058 368 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 368 E C 1.980 178.640 176.600 0.099 0.000 0.997 368 E CA 1.543 58.006 56.400 0.104 0.000 0.801 368 E CB 0.158 29.895 29.700 0.061 0.000 0.746 368 E HN 0.231 nan 8.360 nan 0.000 0.450 369 V N 1.206 121.160 119.914 0.067 0.000 2.358 369 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 369 V C 2.508 178.640 176.094 0.064 0.000 1.047 369 V CA 1.548 63.880 62.300 0.054 0.000 1.035 369 V CB -0.888 30.953 31.823 0.031 0.000 0.658 369 V HN 0.374 nan 8.190 nan 0.000 0.452 370 A N -0.095 122.751 122.820 0.043 0.000 2.093 370 A HA -0.314 4.006 4.320 -0.000 0.000 0.222 370 A C 2.287 180.010 177.584 0.231 0.000 1.162 370 A CA 2.492 54.536 52.037 0.012 0.000 0.655 370 A CB -0.421 18.390 19.000 -0.314 0.000 0.805 370 A HN 0.578 nan 8.150 nan 0.000 0.461 371 K N -1.167 119.402 120.400 0.281 0.000 2.244 371 K HA 0.233 4.553 4.320 -0.000 0.000 0.200 371 K C 1.385 178.056 176.600 0.118 0.000 1.052 371 K CA 0.319 56.753 56.287 0.245 0.000 0.980 371 K CB -0.124 32.493 32.500 0.195 0.000 0.838 371 K HN 0.299 nan 8.250 nan 0.000 0.481 372 L N 0.884 122.161 121.223 0.090 0.000 2.465 372 L HA 0.014 4.354 4.340 -0.000 0.000 0.224 372 L C 0.232 177.134 176.870 0.054 0.000 1.145 372 L CA 0.862 55.736 54.840 0.057 0.000 0.834 372 L CB -0.012 42.073 42.059 0.045 0.000 0.944 372 L HN -0.018 nan 8.230 nan 0.000 0.451 373 T N 0.786 115.381 114.554 0.069 0.000 2.788 373 T HA 0.734 5.084 4.350 -0.000 0.000 0.296 373 T C -0.271 174.474 174.700 0.074 0.000 1.009 373 T CA -0.375 61.759 62.100 0.057 0.000 0.949 373 T CB 1.169 70.065 68.868 0.045 0.000 0.946 373 T HN 0.127 nan 8.240 nan 0.000 0.453 374 A N 2.053 124.909 122.820 0.059 0.000 2.437 374 A HA 0.748 5.068 4.320 -0.000 0.000 0.293 374 A C 0.687 178.297 177.584 0.044 0.000 1.038 374 A CA -0.262 51.813 52.037 0.064 0.000 0.708 374 A CB 0.804 19.841 19.000 0.062 0.000 1.251 374 A HN 1.357 nan 8.150 nan 0.000 0.409 375 G N 1.079 109.905 108.800 0.043 0.000 2.298 375 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.287 375 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.287 375 G C -0.385 174.532 174.900 0.028 0.000 1.075 375 G CA 0.375 45.495 45.100 0.032 0.000 0.960 375 G HN 0.922 nan 8.290 nan 0.000 0.502 376 L N -0.717 120.523 121.223 0.029 0.000 2.362 376 L HA 0.678 5.018 4.340 -0.000 0.000 0.271 376 L C 1.683 178.566 176.870 0.021 0.000 1.002 376 L CA 0.111 54.965 54.840 0.023 0.000 0.818 376 L CB 1.236 43.309 42.059 0.023 0.000 1.298 376 L HN 0.320 nan 8.230 nan 0.000 0.420 377 A N 2.752 125.582 122.820 0.018 0.000 1.892 377 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 377 A C 1.533 179.130 177.584 0.022 0.000 1.188 377 A CA 2.457 54.506 52.037 0.019 0.000 0.631 377 A CB -0.403 18.607 19.000 0.017 0.000 0.822 377 A HN 1.250 nan 8.150 nan 0.000 0.447 378 G N -2.845 105.967 108.800 0.021 0.000 2.799 378 G HA2 0.050 4.010 3.960 -0.000 0.000 0.200 378 G HA3 0.050 4.010 3.960 -0.000 0.000 0.200 378 G C 1.606 176.522 174.900 0.026 0.000 1.206 378 G CA 1.109 46.230 45.100 0.036 0.000 0.827 378 G HN 1.445 nan 8.290 nan 0.000 0.511 379 A N 0.874 123.699 122.820 0.008 0.000 1.892 379 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 379 A C 1.912 179.460 177.584 -0.060 0.000 1.188 379 A CA 2.616 54.634 52.037 -0.032 0.000 0.631 379 A CB -0.787 18.206 19.000 -0.012 0.000 0.822 379 A HN 0.500 nan 8.150 nan 0.000 0.447 380 D N 0.136 120.519 120.400 -0.028 0.000 2.106 380 D HA -0.177 4.463 4.640 -0.000 0.000 0.191 380 D C 2.068 178.349 176.300 -0.032 0.000 0.997 380 D CA 1.638 55.622 54.000 -0.026 0.000 0.834 380 D CB -0.392 40.404 40.800 -0.006 0.000 0.956 380 D HN 0.488 nan 8.370 nan 0.000 0.448 381 L N 1.011 122.224 121.223 -0.017 0.000 1.978 381 L HA -0.236 4.104 4.340 -0.000 0.000 0.218 381 L C 2.759 179.599 176.870 -0.050 0.000 1.075 381 L CA 1.560 56.396 54.840 -0.006 0.000 0.767 381 L CB -0.914 41.163 42.059 0.030 0.000 0.890 381 L HN -0.024 nan 8.230 nan 0.000 0.434 382 A N -0.335 122.402 122.820 -0.139 0.000 2.032 382 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 382 A C 2.161 179.582 177.584 -0.271 0.000 1.165 382 A CA 2.238 54.008 52.037 -0.447 0.000 0.645 382 A CB -0.827 17.578 19.000 -0.992 0.000 0.807 382 A HN 0.600 nan 8.150 nan 0.000 0.453 383 N N -0.452 118.155 118.700 -0.155 0.000 2.197 383 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 383 N C 1.795 177.268 175.510 -0.061 0.000 1.030 383 N CA 1.026 54.017 53.050 -0.099 0.000 0.851 383 N CB -0.115 38.331 38.487 -0.069 0.000 1.003 383 N HN 0.467 nan 8.380 nan 0.000 0.430 384 I N 1.955 122.500 120.570 -0.042 0.000 2.147 384 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 384 I C 2.205 178.313 176.117 -0.014 0.000 1.059 384 I CA 1.141 62.430 61.300 -0.018 0.000 1.320 384 I CB -0.222 37.775 38.000 -0.004 0.000 1.021 384 I HN 0.280 nan 8.210 nan 0.000 0.415 385 I N 0.442 120.999 120.570 -0.021 0.000 2.454 385 I HA -0.280 3.890 4.170 -0.000 0.000 0.254 385 I C 2.083 178.189 176.117 -0.019 0.000 1.156 385 I CA 1.693 62.989 61.300 -0.007 0.000 1.433 385 I CB -1.090 36.916 38.000 0.010 0.000 1.082 385 I HN 0.395 nan 8.210 nan 0.000 0.432 386 N N 0.390 119.067 118.700 -0.038 0.000 2.439 386 N HA -0.113 4.627 4.740 -0.000 0.000 0.176 386 N C 1.692 177.179 175.510 -0.038 0.000 1.029 386 N CA 0.615 53.641 53.050 -0.040 0.000 0.886 386 N CB 0.197 38.653 38.487 -0.052 0.000 1.057 386 N HN -0.021 nan 8.380 nan 0.000 0.437 387 E N 0.709 120.889 120.200 -0.033 0.000 2.058 387 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 387 E C 1.752 178.336 176.600 -0.028 0.000 0.997 387 E CA 1.248 57.632 56.400 -0.027 0.000 0.801 387 E CB -0.597 29.093 29.700 -0.017 0.000 0.746 387 E HN 0.404 nan 8.360 nan 0.000 0.450 388 A N 0.996 123.807 122.820 -0.014 0.000 1.870 388 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 388 A C 2.422 179.955 177.584 -0.086 0.000 1.286 388 A CA 3.084 55.116 52.037 -0.009 0.000 0.682 388 A CB -1.457 17.557 19.000 0.023 0.000 0.844 388 A HN 0.370 nan 8.150 nan 0.000 0.460 389 A N -1.400 121.377 122.820 -0.071 0.000 2.125 389 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 389 A C 2.091 179.609 177.584 -0.109 0.000 1.156 389 A CA 1.540 53.520 52.037 -0.095 0.000 0.671 389 A CB -0.488 18.482 19.000 -0.050 0.000 0.794 389 A HN 0.517 nan 8.150 nan 0.000 0.459 390 L N -1.686 119.483 121.223 -0.091 0.000 2.200 390 L HA 0.024 4.364 4.340 -0.000 0.000 0.200 390 L C 2.344 179.156 176.870 -0.097 0.000 1.072 390 L CA 0.432 55.226 54.840 -0.077 0.000 0.787 390 L CB -0.579 41.449 42.059 -0.051 0.000 0.957 390 L HN 0.396 nan 8.230 nan 0.000 0.459 391 L N 1.004 122.167 121.223 -0.100 0.000 2.034 391 L HA -0.262 4.078 4.340 -0.000 0.000 0.217 391 L C 2.475 179.218 176.870 -0.212 0.000 1.077 391 L CA 2.056 56.832 54.840 -0.106 0.000 0.769 391 L CB -1.025 40.998 42.059 -0.060 0.000 0.890 391 L HN 0.227 nan 8.230 nan 0.000 0.435 392 A N -0.164 122.393 122.820 -0.437 0.000 2.481 392 A HA -0.236 4.084 4.320 -0.000 0.000 0.204 392 A C 2.370 179.836 177.584 -0.197 0.000 1.187 392 A CA 2.546 54.285 52.037 -0.497 0.000 0.928 392 A CB -1.877 16.863 19.000 -0.435 0.000 0.788 392 A HN 0.637 nan 8.150 nan 0.000 0.548 393 G N -1.207 107.515 108.800 -0.130 0.000 2.773 393 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.224 393 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.224 393 G C 1.622 176.491 174.900 -0.052 0.000 1.078 393 G CA 1.565 46.624 45.100 -0.069 0.000 0.724 393 G HN 0.627 nan 8.290 nan 0.000 0.620 394 R N 0.243 120.707 120.500 -0.061 0.000 2.062 394 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 394 R C 1.574 177.862 176.300 -0.019 0.000 1.136 394 R CA 1.332 57.410 56.100 -0.036 0.000 0.948 394 R CB -0.153 30.126 30.300 -0.035 0.000 0.845 394 R HN 0.347 nan 8.270 nan 0.000 0.430 395 N N 0.559 119.250 118.700 -0.014 0.000 2.370 395 N HA -0.061 4.679 4.740 -0.000 0.000 0.198 395 N C 0.257 175.774 175.510 0.012 0.000 1.156 395 N CA 0.656 53.713 53.050 0.012 0.000 0.839 395 N CB 0.067 38.581 38.487 0.045 0.000 0.989 395 N HN 0.346 nan 8.380 nan 0.000 0.468 396 N N 0.237 118.934 118.700 -0.005 0.000 2.885 396 N HA -0.285 4.455 4.740 -0.000 0.000 0.215 396 N C -0.786 174.727 175.510 0.005 0.000 0.893 396 N CA 1.195 54.244 53.050 -0.002 0.000 1.147 396 N CB -1.182 37.307 38.487 0.003 0.000 0.967 396 N HN 0.339 nan 8.380 nan 0.000 0.601 397 Q N 0.232 120.049 119.800 0.027 0.000 2.394 397 Q HA -0.071 4.269 4.340 -0.000 0.000 0.347 397 Q C 0.158 176.177 176.000 0.032 0.000 1.144 397 Q CA 1.074 56.910 55.803 0.054 0.000 1.050 397 Q CB 0.397 29.219 28.738 0.140 0.000 1.188 397 Q HN 0.164 nan 8.270 nan 0.000 0.406 398 K N 1.843 122.265 120.400 0.037 0.000 2.576 398 K HA 0.080 4.400 4.320 -0.000 0.000 0.209 398 K C -0.063 176.556 176.600 0.031 0.000 1.049 398 K CA 0.214 56.514 56.287 0.021 0.000 1.140 398 K CB 0.436 32.944 32.500 0.014 0.000 0.871 398 K HN 0.490 nan 8.250 nan 0.000 0.479 399 E N -0.686 119.551 120.200 0.062 0.000 2.378 399 E HA 0.136 4.486 4.350 -0.000 0.000 0.200 399 E C -0.357 176.297 176.600 0.089 0.000 0.882 399 E CA 0.591 57.034 56.400 0.072 0.000 1.061 399 E CB 0.689 30.437 29.700 0.080 0.000 1.049 399 E HN -0.115 nan 8.360 nan 0.000 0.494 400 V N 3.256 123.266 119.914 0.161 0.000 6.301 400 V HA -0.258 3.862 4.120 -0.000 0.000 0.312 400 V C 0.226 176.477 176.094 0.262 0.000 0.521 400 V CA 0.871 63.306 62.300 0.225 0.000 0.823 400 V CB -2.155 29.706 31.823 0.064 0.000 0.764 400 V HN 0.352 nan 8.190 nan 0.000 0.613 401 R N 1.277 121.981 120.500 0.339 0.000 2.539 401 R HA 0.474 4.814 4.340 -0.000 0.000 0.275 401 R C 1.190 177.496 176.300 0.010 0.000 1.077 401 R CA -0.156 55.969 56.100 0.042 0.000 1.097 401 R CB 0.808 31.040 30.300 -0.113 0.000 1.018 401 R HN 0.338 nan 8.270 nan 0.000 0.483 402 Q N 1.083 120.884 119.800 0.001 0.000 2.366 402 Q HA -0.324 4.016 4.340 -0.000 0.000 0.214 402 Q C 1.983 177.970 176.000 -0.023 0.000 0.994 402 Q CA 2.399 58.203 55.803 0.002 0.000 0.909 402 Q CB -0.107 28.630 28.738 -0.002 0.000 0.918 402 Q HN 0.828 nan 8.270 nan 0.000 0.436 403 Q N -1.471 118.271 119.800 -0.098 0.000 2.046 403 Q HA -0.228 4.112 4.340 -0.000 0.000 0.200 403 Q C 1.625 177.573 176.000 -0.088 0.000 0.975 403 Q CA 1.449 57.172 55.803 -0.132 0.000 0.836 403 Q CB -0.150 28.443 28.738 -0.243 0.000 0.896 403 Q HN 0.647 nan 8.270 nan 0.000 0.428 404 H N 0.218 119.290 119.070 0.005 0.000 2.319 404 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 404 H C 2.205 177.535 175.328 0.004 0.000 1.092 404 H CA 1.295 57.345 56.048 0.003 0.000 1.302 404 H CB -0.199 29.564 29.762 0.002 0.000 1.373 404 H HN 0.248 nan 8.280 nan 0.000 0.497 405 L N 1.089 122.391 121.223 0.132 0.000 2.012 405 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 405 L C 2.552 179.453 176.870 0.051 0.000 1.073 405 L CA 1.586 56.470 54.840 0.074 0.000 0.748 405 L CB -1.070 41.022 42.059 0.054 0.000 0.891 405 L HN 0.177 nan 8.230 nan 0.000 0.431 406 K N 0.289 120.712 120.400 0.039 0.000 2.032 406 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 406 K C 2.069 178.687 176.600 0.030 0.000 1.048 406 K CA 1.603 57.906 56.287 0.026 0.000 0.927 406 K CB -0.168 32.338 32.500 0.010 0.000 0.712 406 K HN 0.126 nan 8.250 nan 0.000 0.441 407 E N 0.092 120.316 120.200 0.040 0.000 2.085 407 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 407 E C 0.619 177.245 176.600 0.044 0.000 0.994 407 E CA 1.110 57.538 56.400 0.046 0.000 0.801 407 E CB -0.288 29.458 29.700 0.077 0.000 0.743 407 E HN 0.456 nan 8.360 nan 0.000 0.453 408 A N -0.711 122.138 122.820 0.049 0.000 2.262 408 A HA 0.161 4.481 4.320 -0.000 0.000 0.275 408 A C 1.124 178.723 177.584 0.025 0.000 1.402 408 A CA 0.381 52.437 52.037 0.031 0.000 0.817 408 A CB -0.027 18.991 19.000 0.029 0.000 1.271 408 A HN 0.428 nan 8.150 nan 0.000 0.520 409 V N -1.431 118.495 119.914 0.019 0.000 2.112 409 V HA -0.313 3.807 4.120 -0.000 0.000 0.103 409 V C 1.487 177.590 176.094 0.016 0.000 0.457 409 V CA 2.432 64.743 62.300 0.018 0.000 1.359 409 V CB -2.703 29.134 31.823 0.022 0.000 1.601 409 V HN 1.012 nan 8.190 nan 0.000 0.928 410 E N 0.148 120.357 120.200 0.015 0.000 2.166 410 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 410 E C 2.223 178.829 176.600 0.009 0.000 0.967 410 E CA 0.325 56.733 56.400 0.013 0.000 0.840 410 E CB 0.087 29.796 29.700 0.015 0.000 0.795 410 E HN 0.657 nan 8.360 nan 0.000 0.470 411 R N 0.171 120.675 120.500 0.007 0.000 2.237 411 R HA -0.035 4.305 4.340 -0.000 0.000 0.219 411 R C 1.324 177.627 176.300 0.004 0.000 1.080 411 R CA 0.709 56.812 56.100 0.003 0.000 0.995 411 R CB -0.264 30.035 30.300 -0.001 0.000 0.875 411 R HN 0.056 nan 8.270 nan 0.000 0.462 412 G N 1.343 110.147 108.800 0.007 0.000 3.100 412 G HA2 0.078 4.038 3.960 -0.000 0.000 0.246 412 G HA3 0.078 4.038 3.960 -0.000 0.000 0.246 412 G C 0.017 174.923 174.900 0.009 0.000 0.898 412 G CA 0.030 45.135 45.100 0.009 0.000 1.934 412 G HN 0.150 nan 8.290 nan 0.000 0.600 413 I N 0.521 121.096 120.570 0.007 0.000 2.542 413 I HA 0.200 4.370 4.170 -0.000 0.000 0.278 413 I C 1.113 177.234 176.117 0.006 0.000 1.069 413 I CA -0.829 60.475 61.300 0.007 0.000 1.100 413 I CB 1.748 39.752 38.000 0.006 0.000 1.204 413 I HN 0.140 nan 8.210 nan 0.000 0.470 414 A N 4.445 127.269 122.820 0.007 0.000 2.178 414 A HA 0.326 4.646 4.320 -0.000 0.000 0.218 414 A C 1.363 178.951 177.584 0.006 0.000 1.157 414 A CA 1.020 53.061 52.037 0.006 0.000 0.689 414 A CB -0.661 18.343 19.000 0.008 0.000 0.787 414 A HN 1.110 nan 8.150 nan 0.000 0.465 415 G N -1.824 106.979 108.800 0.005 0.000 2.888 415 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.441 415 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.441 415 G C -0.316 174.587 174.900 0.005 0.000 1.461 415 G CA -0.202 44.901 45.100 0.005 0.000 0.897 415 G HN 0.694 nan 8.290 nan 0.000 0.547 416 L N 0.670 121.896 121.223 0.004 0.000 2.380 416 L HA 0.527 4.867 4.340 -0.000 0.000 0.273 416 L C 0.594 177.467 176.870 0.004 0.000 1.138 416 L CA -0.034 54.808 54.840 0.004 0.000 0.832 416 L CB 1.076 43.137 42.059 0.004 0.000 1.124 416 L HN 0.654 nan 8.230 nan 0.000 0.454 417 E N 5.225 125.427 120.200 0.004 0.000 2.621 417 E HA 0.163 4.513 4.350 -0.000 0.000 0.263 417 E C -1.360 175.243 176.600 0.004 0.000 1.033 417 E CA -0.528 55.875 56.400 0.004 0.000 0.778 417 E CB 0.988 30.691 29.700 0.005 0.000 1.426 417 E HN 0.441 nan 8.360 nan 0.000 0.394 418 K N 0.000 120.402 120.400 0.004 0.000 2.780 418 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 418 K CA 0.000 56.289 56.287 0.004 0.000 0.838 418 K CB 0.000 32.502 32.500 0.003 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543