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 3mtl_1_A DATA FIRST_RESID 162 DATA SEQUENCE METYIKLDKL GEGTYATVYK GKSKLTDNLV ALKEIRLXXX XXXPCTAIRE DATA SEQUENCE VSLLKDLKHA NIVTLHDIIH TEKSLTLVFE YLDKDLKQYL DDCGNIINMH DATA SEQUENCE NVKLFLFQLL RGLAYCHRQK VLHRDLKPQN LLINERGELK LADFGLARAK DATA SEQUENCE XXXXXXXXXX XXTLWYRPPD ILLGSTDYST QIDMWGVGCI FYEMATGRPL DATA SEQUENCE FPGSTVEEQL HFIFRILGTP TEETWPGILS NEEFKTYNYP KYRAEALLSH DATA SEQUENCE APRLDSDGAD LLTKLLQFEG RNRISAEDAM KHPFFLSLGE RIHKLPDTTS DATA SEQUENCE IFALKEIQLQ KE 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 162 M HA 0.000 nan 4.480 nan 0.000 0.227 162 M C 0.000 176.328 176.300 0.046 0.000 1.140 162 M CA 0.000 55.337 55.300 0.062 0.000 0.988 162 M CB 0.000 32.608 32.600 0.014 0.000 1.302 163 E N -0.650 119.580 120.200 0.050 0.000 2.474 163 E HA 0.077 4.449 4.350 0.036 0.000 0.215 163 E C 1.730 178.311 176.600 -0.031 0.000 0.867 163 E CA 1.365 57.770 56.400 0.009 0.000 1.135 163 E CB 1.176 30.879 29.700 0.005 0.000 1.147 163 E HN 0.892 nan 8.360 nan 0.000 0.534 164 T N -1.987 112.532 114.554 -0.058 0.000 3.001 164 T HA 0.171 4.542 4.350 0.036 0.000 0.251 164 T C 0.237 174.659 174.700 -0.463 0.000 1.040 164 T CA -0.194 61.750 62.100 -0.259 0.000 0.985 164 T CB -0.002 68.671 68.868 -0.325 0.000 1.011 164 T HN -0.100 nan 8.240 nan 0.000 0.509 165 Y N 0.315 120.605 120.300 -0.016 0.000 2.524 165 Y HA 0.672 5.243 4.550 0.035 0.000 0.344 165 Y C -0.186 175.698 175.900 -0.027 0.000 1.012 165 Y CA -2.021 56.068 58.100 -0.019 0.000 1.068 165 Y CB 1.334 39.788 38.460 -0.010 0.000 1.249 165 Y HN -0.038 nan 8.280 nan 0.000 0.468 166 I N 2.540 123.186 120.570 0.128 0.000 2.354 166 I HA 0.197 4.388 4.170 0.036 0.000 0.286 166 I C -0.146 175.995 176.117 0.040 0.000 1.007 166 I CA -1.032 60.298 61.300 0.051 0.000 1.167 166 I CB 1.280 39.291 38.000 0.017 0.000 1.320 166 I HN 0.547 nan 8.210 nan 0.000 0.458 167 K N 6.907 127.307 120.400 -0.000 0.000 2.383 167 K HA 0.372 4.714 4.320 0.036 0.000 0.286 167 K C -0.481 176.107 176.600 -0.021 0.000 1.051 167 K CA -0.114 56.145 56.287 -0.047 0.000 0.974 167 K CB 0.751 33.151 32.500 -0.167 0.000 0.968 167 K HN 0.496 nan 8.250 nan 0.000 0.475 168 L N 1.870 123.106 121.223 0.023 0.000 2.836 168 L HA 0.281 4.643 4.340 0.036 0.000 0.216 168 L C 0.266 177.205 176.870 0.115 0.000 1.861 168 L CA -1.056 53.809 54.840 0.041 0.000 2.145 168 L CB 0.055 42.118 42.059 0.007 0.000 2.671 168 L HN 0.709 nan 8.230 nan 0.000 0.594 169 D N 0.548 121.010 120.400 0.103 0.000 2.362 169 D HA 0.026 4.688 4.640 0.036 0.000 0.242 169 D C -0.462 175.935 176.300 0.161 0.000 1.132 169 D CA -0.362 53.713 54.000 0.126 0.000 0.907 169 D CB 0.989 41.830 40.800 0.068 0.000 1.195 169 D HN 0.239 nan 8.370 nan 0.000 0.429 170 K N 1.447 121.910 120.400 0.105 0.000 2.379 170 K HA 0.100 4.441 4.320 0.036 0.000 0.284 170 K C 0.720 177.256 176.600 -0.107 0.000 1.044 170 K CA -0.361 55.849 56.287 -0.128 0.000 0.974 170 K CB 0.564 32.948 32.500 -0.193 0.000 0.962 170 K HN 0.461 nan 8.250 nan 0.000 0.474 171 L N 2.636 123.771 121.223 -0.146 0.000 2.298 171 L HA 0.255 4.616 4.340 0.036 0.000 0.209 171 L C 1.028 177.799 176.870 -0.165 0.000 1.084 171 L CA 0.369 55.153 54.840 -0.093 0.000 0.816 171 L CB 0.475 42.515 42.059 -0.031 0.000 0.967 171 L HN 0.900 nan 8.230 nan 0.000 0.460 172 G N -0.869 107.787 108.800 -0.241 0.000 2.356 172 G HA2 0.419 4.401 3.960 0.036 0.000 0.294 172 G HA3 0.419 4.401 3.960 0.036 0.000 0.294 172 G C -1.795 172.948 174.900 -0.262 0.000 1.423 172 G CA -0.549 44.390 45.100 -0.268 0.000 0.806 172 G HN -0.093 nan 8.290 nan 0.000 0.527 173 E N -1.570 118.513 120.200 -0.195 0.000 2.393 173 E HA 0.693 5.065 4.350 0.036 0.000 0.273 173 E C -0.262 176.385 176.600 0.078 0.000 0.918 173 E CA -0.777 55.595 56.400 -0.047 0.000 0.773 173 E CB 2.757 32.434 29.700 -0.039 0.000 1.275 173 E HN 0.912 nan 8.360 nan 0.000 0.451 174 G N -0.951 107.994 108.800 0.241 0.000 2.708 174 G HA2 0.306 4.288 3.960 0.036 0.000 0.289 174 G HA3 0.306 4.288 3.960 0.036 0.000 0.289 174 G C 0.463 175.437 174.900 0.122 0.000 1.416 174 G CA -0.136 45.132 45.100 0.279 0.000 0.829 174 G HN 0.502 nan 8.290 nan 0.000 0.480 175 T N -3.977 110.619 114.554 0.070 0.000 2.904 175 T HA -0.022 4.350 4.350 0.036 0.000 0.267 175 T C 2.036 176.736 174.700 0.001 0.000 1.059 175 T CA 2.613 64.728 62.100 0.027 0.000 1.137 175 T CB -0.594 68.283 68.868 0.014 0.000 0.879 175 T HN 1.120 nan 8.240 nan 0.000 0.467 176 Y N 0.912 121.189 120.300 -0.037 0.000 2.503 176 Y HA 0.760 5.331 4.550 0.036 0.000 0.277 176 Y C 1.370 177.225 175.900 -0.076 0.000 1.102 176 Y CA -0.598 57.455 58.100 -0.079 0.000 1.261 176 Y CB -0.124 38.251 38.460 -0.141 0.000 1.096 176 Y HN 0.844 nan 8.280 nan 0.000 0.546 177 A N -1.200 121.587 122.820 -0.054 0.000 2.610 177 A HA 0.607 4.949 4.320 0.036 0.000 0.291 177 A C -0.667 177.036 177.584 0.198 0.000 1.086 177 A CA -0.021 52.032 52.037 0.027 0.000 0.677 177 A CB 0.728 19.686 19.000 -0.071 0.000 1.278 177 A HN 0.674 nan 8.150 nan 0.000 0.414 178 T N 0.060 114.719 114.554 0.174 0.000 2.863 178 T HA 0.643 5.014 4.350 0.036 0.000 0.285 178 T C -0.788 173.941 174.700 0.047 0.000 1.009 178 T CA 0.054 62.205 62.100 0.084 0.000 0.989 178 T CB 0.866 69.731 68.868 -0.005 0.000 1.004 178 T HN 1.954 nan 8.240 nan 0.000 0.455 179 V N 3.547 123.382 119.914 -0.132 0.000 2.459 179 V HA 0.789 4.931 4.120 0.036 0.000 0.295 179 V C -1.598 174.312 176.094 -0.306 0.000 1.029 179 V CA -0.910 61.337 62.300 -0.087 0.000 0.874 179 V CB 0.683 32.496 31.823 -0.018 0.000 0.985 179 V HN 0.890 nan 8.190 nan 0.000 0.438 180 Y N 1.868 122.204 120.300 0.059 0.000 2.499 180 Y HA 0.559 5.130 4.550 0.035 0.000 0.347 180 Y C 0.315 176.242 175.900 0.044 0.000 0.987 180 Y CA -0.899 57.226 58.100 0.041 0.000 1.044 180 Y CB 2.095 40.571 38.460 0.028 0.000 1.245 180 Y HN 0.725 nan 8.280 nan 0.000 0.461 181 K N 1.372 121.875 120.400 0.171 0.000 2.270 181 K HA 0.587 4.929 4.320 0.036 0.000 0.276 181 K C -0.178 176.423 176.600 0.002 0.000 1.023 181 K CA -0.041 56.257 56.287 0.019 0.000 0.955 181 K CB 0.452 32.908 32.500 -0.072 0.000 0.975 181 K HN 0.958 nan 8.250 nan 0.000 0.471 182 G N 2.472 111.231 108.800 -0.068 0.000 2.733 182 G HA2 0.435 4.416 3.960 0.036 0.000 0.288 182 G HA3 0.435 4.416 3.960 0.036 0.000 0.288 182 G C -1.650 173.234 174.900 -0.027 0.000 1.373 182 G CA -0.545 44.548 45.100 -0.012 0.000 0.895 182 G HN 0.529 nan 8.290 nan 0.000 0.479 183 K N -0.269 120.171 120.400 0.067 0.000 2.498 183 K HA 0.537 4.878 4.320 0.036 0.000 0.254 183 K C -0.897 175.795 176.600 0.154 0.000 0.933 183 K CA -0.551 55.777 56.287 0.069 0.000 0.806 183 K CB 2.263 34.766 32.500 0.006 0.000 1.301 183 K HN 0.572 nan 8.250 nan 0.000 0.432 184 S N 1.630 117.387 115.700 0.095 0.000 2.537 184 S HA 0.291 4.783 4.470 0.036 0.000 0.275 184 S C 0.975 175.508 174.600 -0.112 0.000 1.272 184 S CA 0.182 58.333 58.200 -0.081 0.000 1.050 184 S CB 1.296 64.433 63.200 -0.104 0.000 0.961 184 S HN 0.714 nan 8.310 nan 0.000 0.496 185 K N 3.713 124.005 120.400 -0.180 0.000 2.366 185 K HA 0.208 4.550 4.320 0.036 0.000 0.198 185 K C 1.580 178.114 176.600 -0.111 0.000 1.044 185 K CA 1.193 57.408 56.287 -0.119 0.000 0.973 185 K CB -0.714 31.715 32.500 -0.118 0.000 0.767 185 K HN 0.744 nan 8.250 nan 0.000 0.475 186 L N 0.155 121.293 121.223 -0.142 0.000 2.189 186 L HA 0.002 4.364 4.340 0.036 0.000 0.199 186 L C 2.908 179.733 176.870 -0.075 0.000 1.074 186 L CA 1.772 56.548 54.840 -0.107 0.000 0.783 186 L CB 0.263 42.246 42.059 -0.128 0.000 0.955 186 L HN 0.533 nan 8.230 nan 0.000 0.460 187 T N -6.144 108.366 114.554 -0.072 0.000 3.037 187 T HA 0.047 4.418 4.350 0.036 0.000 0.252 187 T C 0.667 175.348 174.700 -0.032 0.000 1.073 187 T CA 0.385 62.458 62.100 -0.046 0.000 1.091 187 T CB 0.217 69.059 68.868 -0.043 0.000 0.935 187 T HN 0.213 nan 8.240 nan 0.000 0.488 188 D N 0.890 121.270 120.400 -0.033 0.000 3.006 188 D HA -0.110 4.551 4.640 0.036 0.000 0.205 188 D C -0.769 175.527 176.300 -0.007 0.000 1.075 188 D CA 0.630 54.618 54.000 -0.020 0.000 1.000 188 D CB -1.673 39.116 40.800 -0.018 0.000 1.097 188 D HN 0.460 nan 8.370 nan 0.000 0.426 189 N N 0.655 119.356 118.700 0.000 0.000 2.508 189 N HA 0.264 5.026 4.740 0.036 0.000 0.264 189 N C 0.384 175.909 175.510 0.026 0.000 1.216 189 N CA -0.179 52.880 53.050 0.016 0.000 0.943 189 N CB 0.543 39.037 38.487 0.011 0.000 1.113 189 N HN 0.103 nan 8.380 nan 0.000 0.447 190 L N 1.192 122.426 121.223 0.019 0.000 2.395 190 L HA 0.354 4.715 4.340 0.036 0.000 0.269 190 L C 0.390 177.288 176.870 0.047 0.000 1.133 190 L CA -0.241 54.571 54.840 -0.046 0.000 0.812 190 L CB 1.057 42.999 42.059 -0.194 0.000 1.125 190 L HN 0.421 nan 8.230 nan 0.000 0.452 191 V N -0.269 119.658 119.914 0.022 0.000 3.167 191 V HA 1.010 5.152 4.120 0.036 0.000 0.310 191 V C -0.705 175.478 176.094 0.149 0.000 1.207 191 V CA -0.942 61.437 62.300 0.132 0.000 1.059 191 V CB 1.690 33.567 31.823 0.089 0.000 1.079 191 V HN 0.863 nan 8.190 nan 0.000 0.446 192 A N 1.989 124.957 122.820 0.246 0.000 2.318 192 A HA 0.866 5.207 4.320 0.036 0.000 0.317 192 A C -0.760 176.956 177.584 0.221 0.000 1.159 192 A CA -0.637 51.558 52.037 0.263 0.000 0.799 192 A CB 0.845 20.027 19.000 0.303 0.000 1.194 192 A HN 1.006 nan 8.150 nan 0.000 0.479 193 L N 3.010 124.340 121.223 0.178 0.000 2.297 193 L HA 0.365 4.726 4.340 0.036 0.000 0.277 193 L C 0.514 177.528 176.870 0.239 0.000 1.040 193 L CA -0.228 54.700 54.840 0.146 0.000 0.867 193 L CB 0.884 42.989 42.059 0.077 0.000 1.244 193 L HN 0.697 nan 8.230 nan 0.000 0.433 194 K N 3.482 124.046 120.400 0.274 0.000 2.250 194 K HA 0.133 4.475 4.320 0.036 0.000 0.285 194 K C -0.192 176.532 176.600 0.207 0.000 1.097 194 K CA -0.348 56.104 56.287 0.275 0.000 0.913 194 K CB 0.523 33.233 32.500 0.351 0.000 1.179 194 K HN 0.438 nan 8.250 nan 0.000 0.462 195 E N 4.813 125.146 120.200 0.220 0.000 2.003 195 E HA 0.084 4.455 4.350 0.036 0.000 0.279 195 E C -0.673 175.997 176.600 0.116 0.000 1.132 195 E CA -0.328 56.175 56.400 0.171 0.000 0.888 195 E CB 0.294 30.150 29.700 0.260 0.000 1.056 195 E HN 0.499 nan 8.360 nan 0.000 0.399 196 I N 3.777 124.387 120.570 0.067 0.000 2.436 196 I HA 0.116 4.308 4.170 0.036 0.000 0.289 196 I C 1.044 177.172 176.117 0.019 0.000 1.083 196 I CA 0.172 61.489 61.300 0.027 0.000 1.372 196 I CB 0.733 38.738 38.000 0.009 0.000 1.408 196 I HN 0.432 nan 8.210 nan 0.000 0.516 197 R N 6.299 126.809 120.500 0.017 0.000 2.345 197 R HA 0.624 4.986 4.340 0.036 0.000 0.331 197 R C -0.249 176.050 176.300 -0.001 0.000 1.067 197 R CA 0.201 56.310 56.100 0.016 0.000 0.962 197 R CB -0.900 29.414 30.300 0.023 0.000 0.987 197 R HN 0.643 nan 8.270 nan 0.000 0.451 206 C N 1.354 120.661 119.300 0.011 0.000 2.391 206 C HA 0.821 5.303 4.460 0.036 0.000 0.339 206 C C -0.057 174.939 174.990 0.010 0.000 1.205 206 C CA -0.127 58.900 59.018 0.014 0.000 1.937 206 C CB 1.509 29.257 27.740 0.013 0.000 2.341 206 C HN 0.320 nan 8.230 nan 0.000 0.516 207 T N 1.899 116.460 114.554 0.012 0.000 2.840 207 T HA 0.606 4.978 4.350 0.036 0.000 0.287 207 T C -0.158 174.546 174.700 0.007 0.000 0.991 207 T CA -0.069 62.034 62.100 0.005 0.000 0.964 207 T CB 1.411 70.280 68.868 0.001 0.000 0.954 207 T HN 0.931 nan 8.240 nan 0.000 0.438 208 A N 4.441 127.261 122.820 0.001 0.000 2.362 208 A HA 0.627 4.968 4.320 0.036 0.000 0.276 208 A C 0.099 177.681 177.584 -0.004 0.000 1.153 208 A CA -0.568 51.469 52.037 -0.000 0.000 0.813 208 A CB -0.099 18.899 19.000 -0.004 0.000 1.081 208 A HN 0.741 nan 8.150 nan 0.000 0.507 209 I N 3.783 124.353 120.570 -0.000 0.000 2.321 209 I HA 0.354 4.545 4.170 0.036 0.000 0.291 209 I C 0.535 176.647 176.117 -0.008 0.000 0.998 209 I CA -0.265 61.033 61.300 -0.004 0.000 1.227 209 I CB 1.189 39.193 38.000 0.006 0.000 1.368 209 I HN 0.683 nan 8.210 nan 0.000 0.466 210 R N 2.534 123.024 120.500 -0.017 0.000 2.397 210 R HA 0.140 4.502 4.340 0.036 0.000 0.241 210 R C -0.053 176.234 176.300 -0.021 0.000 0.914 210 R CA -0.354 55.734 56.100 -0.020 0.000 1.071 210 R CB 0.172 30.455 30.300 -0.028 0.000 1.116 210 R HN 0.515 nan 8.270 nan 0.000 0.524 211 E N 1.417 121.607 120.200 -0.017 0.000 3.131 211 E HA -0.125 4.247 4.350 0.036 0.000 0.258 211 E C 1.183 177.786 176.600 0.004 0.000 0.901 211 E CA 0.249 56.645 56.400 -0.006 0.000 0.964 211 E CB 0.762 30.474 29.700 0.021 0.000 0.903 211 E HN -0.163 nan 8.360 nan 0.000 0.537 212 V N 3.525 123.438 119.914 -0.003 0.000 2.626 212 V HA -0.257 3.885 4.120 0.036 0.000 0.252 212 V C 2.060 178.176 176.094 0.037 0.000 1.067 212 V CA 2.256 64.558 62.300 0.003 0.000 1.081 212 V CB -0.231 31.578 31.823 -0.023 0.000 0.686 212 V HN 0.676 nan 8.190 nan 0.000 0.468 213 S N -1.002 114.744 115.700 0.076 0.000 2.481 213 S HA 0.043 4.535 4.470 0.036 0.000 0.231 213 S C 1.697 176.326 174.600 0.048 0.000 0.996 213 S CA 0.894 59.163 58.200 0.114 0.000 0.942 213 S CB -0.105 63.260 63.200 0.276 0.000 0.768 213 S HN 0.541 nan 8.310 nan 0.000 0.520 214 L N -0.223 121.018 121.223 0.030 0.000 2.388 214 L HA 0.349 4.710 4.340 0.036 0.000 0.209 214 L C 1.922 178.797 176.870 0.008 0.000 1.061 214 L CA 0.440 55.285 54.840 0.007 0.000 0.834 214 L CB -0.212 41.849 42.059 0.004 0.000 1.029 214 L HN 0.247 nan 8.230 nan 0.000 0.473 215 L N -0.532 120.697 121.223 0.010 0.000 2.591 215 L HA 0.064 4.426 4.340 0.036 0.000 0.228 215 L C 0.822 177.698 176.870 0.010 0.000 1.133 215 L CA 0.578 55.421 54.840 0.006 0.000 0.880 215 L CB -0.027 42.032 42.059 0.001 0.000 1.033 215 L HN 0.188 nan 8.230 nan 0.000 0.450 216 K N -0.766 119.646 120.400 0.019 0.000 1.961 216 K HA 0.624 4.966 4.320 0.036 0.000 0.247 216 K C -0.760 175.865 176.600 0.042 0.000 0.976 216 K CA 0.020 56.325 56.287 0.029 0.000 0.828 216 K CB 1.018 33.536 32.500 0.030 0.000 1.585 216 K HN -0.245 nan 8.250 nan 0.000 0.537 217 D N 1.401 121.843 120.400 0.070 0.000 2.826 217 D HA 0.295 4.956 4.640 0.036 0.000 0.239 217 D C -0.670 175.716 176.300 0.144 0.000 1.329 217 D CA -0.470 53.577 54.000 0.078 0.000 0.854 217 D CB -0.536 40.298 40.800 0.056 0.000 1.494 217 D HN 0.320 nan 8.370 nan 0.000 0.540 218 L N 0.441 121.767 121.223 0.171 0.000 2.388 218 L HA 0.431 4.792 4.340 0.036 0.000 0.252 218 L C 1.493 178.440 176.870 0.128 0.000 1.357 218 L CA -0.033 54.980 54.840 0.287 0.000 1.214 218 L CB -0.723 41.467 42.059 0.218 0.000 1.392 218 L HN 0.484 nan 8.230 nan 0.000 0.432 219 K N 2.344 122.786 120.400 0.070 0.000 2.184 219 K HA 0.263 4.604 4.320 0.036 0.000 0.259 219 K C -0.615 175.805 176.600 -0.299 0.000 1.119 219 K CA -0.319 55.925 56.287 -0.072 0.000 0.991 219 K CB -0.167 32.324 32.500 -0.015 0.000 1.522 219 K HN 0.526 nan 8.250 nan 0.000 0.405 220 H N 0.658 119.486 119.070 -0.404 0.000 2.894 220 H HA 0.554 5.129 4.556 0.031 0.000 0.367 220 H C 0.838 176.038 175.328 -0.214 0.000 1.144 220 H CA 0.084 55.851 56.048 -0.468 0.000 1.180 220 H CB 2.388 31.694 29.762 -0.760 0.000 1.758 220 H HN 0.344 nan 8.280 nan 0.000 0.541 221 A N 3.417 126.044 122.820 -0.321 0.000 2.186 221 A HA -0.185 4.157 4.320 0.036 0.000 0.219 221 A C 0.702 178.340 177.584 0.090 0.000 1.159 221 A CA 1.714 53.694 52.037 -0.096 0.000 0.680 221 A CB -0.451 18.457 19.000 -0.154 0.000 0.787 221 A HN 0.753 nan 8.150 nan 0.000 0.467 222 N N -1.152 117.733 118.700 0.309 0.000 2.351 222 N HA 0.430 5.191 4.740 0.036 0.000 0.254 222 N C -0.953 174.591 175.510 0.057 0.000 1.241 222 N CA -0.048 53.097 53.050 0.159 0.000 0.883 222 N CB 0.868 39.429 38.487 0.123 0.000 1.202 222 N HN 0.366 nan 8.380 nan 0.000 0.512 223 I N 0.666 121.272 120.570 0.060 0.000 2.582 223 I HA 0.292 4.483 4.170 0.036 0.000 0.292 223 I C 0.143 176.280 176.117 0.033 0.000 1.066 223 I CA -1.597 59.717 61.300 0.023 0.000 1.053 223 I CB 2.053 40.071 38.000 0.031 0.000 1.241 223 I HN -0.173 nan 8.210 nan 0.000 0.421 224 V N 1.742 121.665 119.914 0.016 0.000 2.694 224 V HA 0.168 4.309 4.120 0.036 0.000 0.306 224 V C 0.285 176.480 176.094 0.169 0.000 1.054 224 V CA 0.092 62.428 62.300 0.059 0.000 1.161 224 V CB 0.267 32.067 31.823 -0.038 0.000 0.916 224 V HN 0.789 nan 8.190 nan 0.000 0.490 225 T N 6.857 121.491 114.554 0.134 0.000 2.767 225 T HA 0.507 4.879 4.350 0.036 0.000 0.288 225 T C -0.273 174.339 174.700 -0.147 0.000 0.963 225 T CA -0.250 61.835 62.100 -0.024 0.000 1.019 225 T CB 1.109 69.888 68.868 -0.149 0.000 0.923 225 T HN 0.816 nan 8.240 nan 0.000 0.468 226 L N 4.228 125.313 121.223 -0.230 0.000 2.367 226 L HA 0.270 4.631 4.340 0.036 0.000 0.275 226 L C 0.813 177.386 176.870 -0.495 0.000 1.129 226 L CA 0.409 54.898 54.840 -0.585 0.000 0.839 226 L CB 0.269 41.988 42.059 -0.566 0.000 1.133 226 L HN 0.660 nan 8.230 nan 0.000 0.453 227 H N 2.018 120.963 119.070 -0.209 0.000 2.545 227 H HA 0.352 4.931 4.556 0.037 0.000 0.283 227 H C -0.373 174.909 175.328 -0.076 0.000 0.997 227 H CA 0.087 56.083 56.048 -0.086 0.000 1.269 227 H CB 0.870 30.622 29.762 -0.017 0.000 1.451 227 H HN 0.619 nan 8.280 nan 0.000 0.508 228 D N -0.464 119.922 120.400 -0.022 0.000 2.599 228 D HA 0.381 5.043 4.640 0.036 0.000 0.252 228 D C -1.187 175.063 176.300 -0.082 0.000 1.232 228 D CA -0.529 53.465 54.000 -0.009 0.000 0.819 228 D CB 2.265 43.116 40.800 0.085 0.000 1.401 228 D HN -0.106 nan 8.370 nan 0.000 0.429 229 I N 1.591 122.143 120.570 -0.030 0.000 2.533 229 I HA 0.466 4.657 4.170 0.036 0.000 0.290 229 I C -0.564 175.567 176.117 0.024 0.000 1.056 229 I CA -0.515 60.770 61.300 -0.025 0.000 1.057 229 I CB 2.003 39.993 38.000 -0.016 0.000 1.240 229 I HN 0.236 nan 8.210 nan 0.000 0.423 230 I N 4.860 125.446 120.570 0.026 0.000 2.465 230 I HA 0.338 4.529 4.170 0.036 0.000 0.291 230 I C -0.713 175.452 176.117 0.081 0.000 1.014 230 I CA -0.619 60.718 61.300 0.062 0.000 1.093 230 I CB 1.748 39.776 38.000 0.048 0.000 1.267 230 I HN 0.581 nan 8.210 nan 0.000 0.431 231 H N 4.615 123.693 119.070 0.014 0.000 2.476 231 H HA 0.595 5.172 4.556 0.035 0.000 0.328 231 H C -0.843 174.492 175.328 0.012 0.000 1.073 231 H CA -0.275 55.779 56.048 0.010 0.000 1.229 231 H CB 1.148 30.915 29.762 0.008 0.000 1.432 231 H HN 0.663 nan 8.280 nan 0.000 0.477 232 T N 1.427 115.797 114.554 -0.307 0.000 2.930 232 T HA 0.360 4.732 4.350 0.036 0.000 0.290 232 T C 1.296 175.771 174.700 -0.376 0.000 1.052 232 T CA -0.312 61.681 62.100 -0.180 0.000 1.017 232 T CB 1.342 70.150 68.868 -0.100 0.000 1.137 232 T HN 0.697 nan 8.240 nan 0.000 0.511 233 E N -0.044 120.086 120.200 -0.116 0.000 2.265 233 E HA 0.033 4.404 4.350 0.036 0.000 0.196 233 E C 1.997 178.539 176.600 -0.097 0.000 0.996 233 E CA 1.712 58.077 56.400 -0.058 0.000 0.832 233 E CB -1.082 28.631 29.700 0.021 0.000 0.756 233 E HN 0.868 nan 8.360 nan 0.000 0.491 234 K N -0.054 120.284 120.400 -0.104 0.000 2.354 234 K HA 0.448 4.789 4.320 0.036 0.000 0.194 234 K C 1.307 177.854 176.600 -0.089 0.000 1.045 234 K CA 0.955 57.198 56.287 -0.074 0.000 1.026 234 K CB 0.323 32.799 32.500 -0.040 0.000 0.866 234 K HN 0.828 nan 8.250 nan 0.000 0.530 235 S N -1.476 114.139 115.700 -0.140 0.000 2.656 235 S HA 0.751 5.242 4.470 0.036 0.000 0.273 235 S C -1.637 172.869 174.600 -0.156 0.000 1.168 235 S CA -0.719 57.415 58.200 -0.111 0.000 0.817 235 S CB 1.185 64.356 63.200 -0.049 0.000 1.146 235 S HN 0.387 nan 8.310 nan 0.000 0.475 236 L N 1.299 122.477 121.223 -0.075 0.000 2.404 236 L HA 0.668 5.029 4.340 0.036 0.000 0.272 236 L C -0.980 175.890 176.870 -0.000 0.000 0.980 236 L CA 0.201 55.017 54.840 -0.039 0.000 0.836 236 L CB 1.795 43.848 42.059 -0.010 0.000 1.238 236 L HN 0.948 nan 8.230 nan 0.000 0.408 237 T N 5.702 120.257 114.554 0.001 0.000 2.770 237 T HA 0.532 4.904 4.350 0.036 0.000 0.283 237 T C -0.576 174.118 174.700 -0.010 0.000 0.988 237 T CA -0.352 61.755 62.100 0.013 0.000 0.957 237 T CB 0.964 69.830 68.868 -0.003 0.000 0.930 237 T HN 0.181 nan 8.240 nan 0.000 0.443 238 L N 4.389 125.624 121.223 0.021 0.000 2.264 238 L HA 0.421 4.783 4.340 0.036 0.000 0.289 238 L C -0.208 176.606 176.870 -0.094 0.000 1.044 238 L CA -0.344 54.453 54.840 -0.071 0.000 0.807 238 L CB 1.287 43.367 42.059 0.035 0.000 1.192 238 L HN 0.431 nan 8.230 nan 0.000 0.425 239 V N 5.218 124.983 119.914 -0.247 0.000 2.348 239 V HA 0.403 4.544 4.120 0.036 0.000 0.270 239 V C 0.057 176.031 176.094 -0.201 0.000 1.037 239 V CA -0.460 61.723 62.300 -0.195 0.000 0.872 239 V CB 0.234 31.862 31.823 -0.325 0.000 1.002 239 V HN 0.402 nan 8.190 nan 0.000 0.464 240 F N 2.052 122.037 119.950 0.060 0.000 2.572 240 F HA 0.508 5.055 4.527 0.033 0.000 0.342 240 F C 0.910 176.844 175.800 0.224 0.000 1.064 240 F CA -1.021 57.036 58.000 0.096 0.000 1.008 240 F CB 1.073 40.110 39.000 0.061 0.000 1.303 240 F HN 0.592 nan 8.300 nan 0.000 0.492 241 E N 0.160 120.631 120.200 0.452 0.000 2.390 241 E HA 0.108 4.480 4.350 0.036 0.000 0.261 241 E C -1.687 175.102 176.600 0.316 0.000 1.076 241 E CA -0.427 56.207 56.400 0.390 0.000 0.905 241 E CB 0.943 30.835 29.700 0.320 0.000 0.984 241 E HN 0.622 nan 8.360 nan 0.000 0.427 242 Y N 2.171 122.554 120.300 0.138 0.000 2.377 242 Y HA 0.467 5.039 4.550 0.036 0.000 0.339 242 Y C -1.593 174.340 175.900 0.055 0.000 1.011 242 Y CA -1.152 57.000 58.100 0.086 0.000 1.093 242 Y CB 1.118 39.626 38.460 0.079 0.000 1.201 242 Y HN 0.488 nan 8.280 nan 0.000 0.455 243 L N 5.985 126.802 121.223 -0.677 0.000 2.381 243 L HA 0.279 4.640 4.340 0.036 0.000 0.274 243 L C 0.529 176.833 176.870 -0.943 0.000 0.988 243 L CA -0.494 53.994 54.840 -0.585 0.000 0.824 243 L CB 1.828 43.711 42.059 -0.292 0.000 1.263 243 L HN 0.803 nan 8.230 nan 0.000 0.410 244 D N 1.325 121.336 120.400 -0.649 0.000 2.347 244 D HA -0.067 4.595 4.640 0.036 0.000 0.215 244 D C 0.015 176.230 176.300 -0.143 0.000 0.976 244 D CA 0.725 54.518 54.000 -0.346 0.000 0.884 244 D CB 0.539 41.339 40.800 -0.001 0.000 0.915 244 D HN 0.379 nan 8.370 nan 0.000 0.526 245 K N 0.354 120.670 120.400 -0.140 0.000 2.498 245 K HA 0.240 4.581 4.320 0.036 0.000 0.254 245 K C -1.419 175.124 176.600 -0.093 0.000 0.933 245 K CA -0.874 55.378 56.287 -0.058 0.000 0.806 245 K CB 2.074 34.599 32.500 0.041 0.000 1.301 245 K HN -0.019 nan 8.250 nan 0.000 0.432 246 D N 1.439 121.792 120.400 -0.079 0.000 2.277 246 D HA 0.054 4.716 4.640 0.036 0.000 0.250 246 D C 0.962 177.219 176.300 -0.071 0.000 1.032 246 D CA -0.750 53.186 54.000 -0.107 0.000 0.947 246 D CB 0.878 41.608 40.800 -0.118 0.000 1.159 246 D HN 0.323 nan 8.370 nan 0.000 0.460 247 L N 1.292 122.441 121.223 -0.125 0.000 2.089 247 L HA -0.186 4.176 4.340 0.036 0.000 0.213 247 L C 2.404 179.284 176.870 0.016 0.000 1.079 247 L CA 3.165 57.936 54.840 -0.115 0.000 0.758 247 L CB -1.261 40.696 42.059 -0.170 0.000 0.891 247 L HN 0.642 nan 8.230 nan 0.000 0.433 248 K N -0.933 119.472 120.400 0.009 0.000 2.025 248 K HA -0.190 4.152 4.320 0.036 0.000 0.207 248 K C 2.049 178.684 176.600 0.058 0.000 1.049 248 K CA 1.829 58.144 56.287 0.047 0.000 0.933 248 K CB -1.019 31.499 32.500 0.029 0.000 0.714 248 K HN 0.693 nan 8.250 nan 0.000 0.438 249 Q N -1.770 118.053 119.800 0.039 0.000 2.084 249 Q HA -0.117 4.245 4.340 0.036 0.000 0.202 249 Q C 2.135 178.173 176.000 0.064 0.000 0.978 249 Q CA 1.777 57.602 55.803 0.036 0.000 0.844 249 Q CB -0.271 28.476 28.738 0.014 0.000 0.898 249 Q HN 0.767 nan 8.270 nan 0.000 0.426 250 Y N 0.790 121.071 120.300 -0.030 0.000 2.145 250 Y HA -0.246 4.326 4.550 0.037 0.000 0.286 250 Y C 1.888 177.806 175.900 0.030 0.000 1.145 250 Y CA 1.273 59.368 58.100 -0.009 0.000 1.148 250 Y CB -0.073 38.356 38.460 -0.051 0.000 0.981 250 Y HN 0.032 nan 8.280 nan 0.000 0.507 251 L N 0.138 121.504 121.223 0.239 0.000 1.970 251 L HA -0.304 4.058 4.340 0.036 0.000 0.212 251 L C 2.260 179.167 176.870 0.062 0.000 1.071 251 L CA 2.182 57.122 54.840 0.167 0.000 0.751 251 L CB -0.668 41.479 42.059 0.147 0.000 0.889 251 L HN 0.271 nan 8.230 nan 0.000 0.432 252 D N -0.623 119.805 120.400 0.046 0.000 2.158 252 D HA -0.240 4.421 4.640 0.036 0.000 0.197 252 D C 1.650 177.941 176.300 -0.014 0.000 0.995 252 D CA 1.411 55.423 54.000 0.020 0.000 0.846 252 D CB 0.083 40.898 40.800 0.026 0.000 0.941 252 D HN 0.276 nan 8.370 nan 0.000 0.456 253 D N -0.820 119.549 120.400 -0.051 0.000 2.178 253 D HA -0.097 4.565 4.640 0.036 0.000 0.202 253 D C 1.760 177.996 176.300 -0.106 0.000 0.974 253 D CA 0.970 54.916 54.000 -0.090 0.000 0.841 253 D CB -0.324 40.396 40.800 -0.134 0.000 0.953 253 D HN 0.496 nan 8.370 nan 0.000 0.478 254 C N -1.196 118.031 119.300 -0.122 0.000 2.614 254 C HA 0.696 5.178 4.460 0.036 0.000 0.299 254 C C 1.555 176.527 174.990 -0.030 0.000 1.293 254 C CA -0.216 58.750 59.018 -0.087 0.000 1.713 254 C CB -0.633 27.040 27.740 -0.111 0.000 1.890 254 C HN 0.327 nan 8.230 nan 0.000 0.602 255 G N 2.302 111.090 108.800 -0.020 0.000 2.221 255 G HA2 -0.273 3.709 3.960 0.036 0.000 0.265 255 G HA3 -0.273 3.709 3.960 0.036 0.000 0.265 255 G C 0.173 175.079 174.900 0.010 0.000 1.041 255 G CA 0.360 45.459 45.100 -0.003 0.000 0.807 255 G HN 0.755 nan 8.290 nan 0.000 0.502 256 N N -1.919 116.796 118.700 0.025 0.000 2.782 256 N HA -0.171 4.590 4.740 0.036 0.000 0.251 256 N C 0.133 175.668 175.510 0.041 0.000 1.101 256 N CA 1.578 54.653 53.050 0.043 0.000 0.764 256 N CB -0.805 37.703 38.487 0.034 0.000 1.122 256 N HN 0.619 nan 8.380 nan 0.000 0.561 257 I N 1.613 122.208 120.570 0.041 0.000 2.502 257 I HA 0.369 4.560 4.170 0.036 0.000 0.276 257 I C 0.654 176.815 176.117 0.073 0.000 1.057 257 I CA -0.542 60.782 61.300 0.040 0.000 1.163 257 I CB 0.404 38.415 38.000 0.017 0.000 1.288 257 I HN -0.023 nan 8.210 nan 0.000 0.479 258 I N 4.562 125.202 120.570 0.118 0.000 2.395 258 I HA 0.131 4.323 4.170 0.036 0.000 0.289 258 I C 1.171 177.356 176.117 0.113 0.000 1.023 258 I CA -0.331 61.079 61.300 0.183 0.000 1.350 258 I CB 0.717 38.890 38.000 0.289 0.000 1.409 258 I HN 0.504 nan 8.210 nan 0.000 0.507 259 N N 6.275 125.035 118.700 0.099 0.000 2.357 259 N HA -0.074 4.687 4.740 0.036 0.000 0.257 259 N C 0.934 176.477 175.510 0.055 0.000 1.250 259 N CA -0.146 52.944 53.050 0.066 0.000 0.862 259 N CB 0.807 39.334 38.487 0.067 0.000 1.066 259 N HN 0.563 nan 8.380 nan 0.000 0.468 260 M N 2.917 122.556 119.600 0.064 0.000 2.106 260 M HA -0.208 4.294 4.480 0.036 0.000 0.259 260 M C 1.782 178.124 176.300 0.069 0.000 1.068 260 M CA 1.650 56.998 55.300 0.080 0.000 1.100 260 M CB -1.826 30.822 32.600 0.081 0.000 1.351 260 M HN 0.725 nan 8.290 nan 0.000 0.404 261 H N 0.938 119.989 119.070 -0.032 0.000 2.352 261 H HA -0.124 4.454 4.556 0.036 0.000 0.299 261 H C 1.672 176.931 175.328 -0.115 0.000 1.097 261 H CA 2.220 58.226 56.048 -0.070 0.000 1.311 261 H CB -0.035 29.688 29.762 -0.065 0.000 1.377 261 H HN 0.358 nan 8.280 nan 0.000 0.504 262 N N -0.158 118.399 118.700 -0.239 0.000 2.142 262 N HA -0.126 4.635 4.740 0.036 0.000 0.186 262 N C 2.175 177.295 175.510 -0.649 0.000 1.023 262 N CA 1.211 53.926 53.050 -0.558 0.000 0.852 262 N CB -0.599 37.568 38.487 -0.534 0.000 0.998 262 N HN 0.221 nan 8.380 nan 0.000 0.424 263 V N 1.563 121.351 119.914 -0.212 0.000 2.282 263 V HA -0.295 3.847 4.120 0.036 0.000 0.249 263 V C 2.432 178.613 176.094 0.145 0.000 1.057 263 V CA 1.876 64.222 62.300 0.077 0.000 1.032 263 V CB -0.493 31.460 31.823 0.217 0.000 0.645 263 V HN 0.357 nan 8.190 nan 0.000 0.447 264 K N -0.044 120.421 120.400 0.108 0.000 2.057 264 K HA -0.146 4.195 4.320 0.036 0.000 0.207 264 K C 2.004 178.700 176.600 0.160 0.000 1.049 264 K CA 1.698 58.096 56.287 0.185 0.000 0.931 264 K CB -0.300 32.121 32.500 -0.130 0.000 0.714 264 K HN 0.422 nan 8.250 nan 0.000 0.440 265 L N -0.208 120.930 121.223 -0.141 0.000 2.093 265 L HA -0.093 4.268 4.340 0.036 0.000 0.208 265 L C 2.170 179.100 176.870 0.100 0.000 1.085 265 L CA 0.668 55.417 54.840 -0.152 0.000 0.755 265 L CB -0.407 41.450 42.059 -0.336 0.000 0.904 265 L HN 0.148 nan 8.230 nan 0.000 0.435 266 F N -0.278 119.694 119.950 0.036 0.000 2.146 266 F HA -0.175 4.372 4.527 0.034 0.000 0.298 266 F C 2.271 178.091 175.800 0.033 0.000 1.096 266 F CA 0.797 58.808 58.000 0.019 0.000 1.275 266 F CB -0.947 38.042 39.000 -0.018 0.000 1.008 266 F HN -0.014 nan 8.300 nan 0.000 0.480 267 L N -0.809 120.576 121.223 0.270 0.000 2.046 267 L HA -0.189 4.172 4.340 0.036 0.000 0.208 267 L C 2.300 179.245 176.870 0.125 0.000 1.077 267 L CA 1.520 56.460 54.840 0.167 0.000 0.747 267 L CB -1.119 40.982 42.059 0.070 0.000 0.896 267 L HN 0.073 nan 8.230 nan 0.000 0.432 268 F N 0.022 119.957 119.950 -0.024 0.000 2.095 268 F HA -0.276 4.270 4.527 0.032 0.000 0.298 268 F C 2.529 178.195 175.800 -0.224 0.000 1.104 268 F CA 1.950 59.716 58.000 -0.391 0.000 1.232 268 F CB -0.192 38.481 39.000 -0.545 0.000 0.987 268 F HN 0.202 nan 8.300 nan 0.000 0.475 269 Q N -0.325 119.524 119.800 0.082 0.000 2.061 269 Q HA -0.241 4.120 4.340 0.036 0.000 0.204 269 Q C 2.212 178.185 176.000 -0.045 0.000 0.984 269 Q CA 1.898 57.735 55.803 0.057 0.000 0.846 269 Q CB -0.570 28.250 28.738 0.137 0.000 0.902 269 Q HN 0.489 nan 8.270 nan 0.000 0.421 270 L N 0.489 121.685 121.223 -0.044 0.000 2.083 270 L HA -0.155 4.206 4.340 0.036 0.000 0.209 270 L C 1.888 178.676 176.870 -0.138 0.000 1.083 270 L CA 1.571 56.363 54.840 -0.080 0.000 0.752 270 L CB -0.298 41.731 42.059 -0.051 0.000 0.899 270 L HN 0.166 nan 8.230 nan 0.000 0.433 271 L N -0.983 120.122 121.223 -0.196 0.000 2.201 271 L HA -0.107 4.255 4.340 0.036 0.000 0.212 271 L C 2.789 179.479 176.870 -0.300 0.000 1.105 271 L CA 0.761 55.452 54.840 -0.249 0.000 0.775 271 L CB -0.508 41.354 42.059 -0.328 0.000 0.913 271 L HN 0.246 nan 8.230 nan 0.000 0.440 272 R N -0.036 120.262 120.500 -0.338 0.000 2.061 272 R HA -0.095 4.267 4.340 0.036 0.000 0.230 272 R C 2.345 178.403 176.300 -0.403 0.000 1.140 272 R CA 1.493 57.424 56.100 -0.281 0.000 0.940 272 R CB -0.914 29.337 30.300 -0.082 0.000 0.839 272 R HN 0.406 nan 8.270 nan 0.000 0.429 273 G N 1.399 109.964 108.800 -0.391 0.000 2.476 273 G HA2 -0.259 3.723 3.960 0.036 0.000 0.218 273 G HA3 -0.259 3.723 3.960 0.036 0.000 0.218 273 G C 1.542 176.268 174.900 -0.289 0.000 1.164 273 G CA 0.592 45.443 45.100 -0.414 0.000 0.768 273 G HN 0.149 nan 8.290 nan 0.000 0.560 274 L N 0.490 121.555 121.223 -0.263 0.000 2.027 274 L HA -0.039 4.322 4.340 0.036 0.000 0.206 274 L C 3.407 179.977 176.870 -0.500 0.000 1.074 274 L CA 1.010 55.618 54.840 -0.387 0.000 0.745 274 L CB -0.399 41.497 42.059 -0.272 0.000 0.898 274 L HN 0.332 nan 8.230 nan 0.000 0.433 275 A N -1.185 121.493 122.820 -0.236 0.000 2.070 275 A HA -0.275 4.067 4.320 0.036 0.000 0.220 275 A C 2.079 179.631 177.584 -0.052 0.000 1.159 275 A CA 1.378 53.369 52.037 -0.076 0.000 0.656 275 A CB -0.671 18.298 19.000 -0.053 0.000 0.800 275 A HN 0.516 nan 8.150 nan 0.000 0.453 276 Y N -0.612 119.543 120.300 -0.241 0.000 2.206 276 Y HA -0.160 4.400 4.550 0.017 0.000 0.292 276 Y C 2.571 178.399 175.900 -0.120 0.000 1.123 276 Y CA 1.292 59.292 58.100 -0.167 0.000 1.142 276 Y CB -0.644 37.650 38.460 -0.276 0.000 1.006 276 Y HN 0.343 nan 8.280 nan 0.000 0.518 277 C N 0.481 119.692 119.300 -0.148 0.000 2.393 277 C HA -0.255 4.226 4.460 0.036 0.000 0.276 277 C C 2.556 177.478 174.990 -0.113 0.000 1.215 277 C CA 1.976 60.897 59.018 -0.161 0.000 1.743 277 C CB -1.593 26.035 27.740 -0.187 0.000 2.044 277 C HN 0.673 nan 8.230 nan 0.000 0.464 278 H N -0.458 118.571 119.070 -0.069 0.000 2.319 278 H HA -0.182 4.394 4.556 0.034 0.000 0.299 278 H C 2.556 177.831 175.328 -0.088 0.000 1.092 278 H CA 1.585 57.599 56.048 -0.056 0.000 1.302 278 H CB -0.128 29.616 29.762 -0.029 0.000 1.373 278 H HN 0.377 nan 8.280 nan 0.000 0.497 279 R N 0.647 121.137 120.500 -0.017 0.000 2.091 279 R HA -0.102 4.259 4.340 0.036 0.000 0.238 279 R C 1.957 178.165 176.300 -0.152 0.000 1.136 279 R CA 1.206 57.251 56.100 -0.091 0.000 0.959 279 R CB 0.101 30.317 30.300 -0.140 0.000 0.856 279 R HN 0.382 nan 8.270 nan 0.000 0.437 280 Q N 0.063 119.710 119.800 -0.254 0.000 2.415 280 Q HA -0.028 4.333 4.340 0.036 0.000 0.206 280 Q C -0.444 175.494 176.000 -0.102 0.000 0.946 280 Q CA 0.303 55.968 55.803 -0.230 0.000 0.951 280 Q CB 0.802 29.324 28.738 -0.360 0.000 1.026 280 Q HN 0.050 nan 8.270 nan 0.000 0.510 281 K N -1.415 118.955 120.400 -0.050 0.000 3.129 281 K HA -0.109 4.232 4.320 0.036 0.000 0.273 281 K C -0.405 176.199 176.600 0.007 0.000 1.123 281 K CA 0.736 57.020 56.287 -0.006 0.000 0.800 281 K CB -2.854 29.638 32.500 -0.013 0.000 1.238 281 K HN 0.174 nan 8.250 nan 0.000 0.492 282 V N 0.565 120.486 119.914 0.012 0.000 2.483 282 V HA 0.616 4.757 4.120 0.036 0.000 0.295 282 V C 0.597 176.737 176.094 0.077 0.000 1.035 282 V CA -0.873 61.432 62.300 0.009 0.000 0.896 282 V CB 1.786 33.590 31.823 -0.032 0.000 0.986 282 V HN 0.399 nan 8.190 nan 0.000 0.447 283 L N 3.416 124.677 121.223 0.063 0.000 2.333 283 L HA 0.577 4.939 4.340 0.036 0.000 0.269 283 L C -0.538 176.371 176.870 0.066 0.000 1.010 283 L CA -0.858 54.057 54.840 0.124 0.000 0.818 283 L CB 2.002 44.130 42.059 0.116 0.000 1.306 283 L HN 0.588 nan 8.230 nan 0.000 0.430 284 H N 1.542 120.666 119.070 0.090 0.000 2.641 284 H HA 0.198 4.775 4.556 0.035 0.000 0.295 284 H C 0.575 175.950 175.328 0.079 0.000 1.070 284 H CA -0.053 56.031 56.048 0.061 0.000 1.257 284 H CB 1.273 31.064 29.762 0.047 0.000 1.393 284 H HN 0.380 nan 8.280 nan 0.000 0.464 285 R N 2.439 123.066 120.500 0.212 0.000 2.148 285 R HA -0.059 4.303 4.340 0.036 0.000 0.223 285 R C 0.095 176.516 176.300 0.202 0.000 1.088 285 R CA 1.145 57.344 56.100 0.165 0.000 0.985 285 R CB -0.153 30.192 30.300 0.074 0.000 0.880 285 R HN 0.662 nan 8.270 nan 0.000 0.451 286 D N -0.501 120.075 120.400 0.294 0.000 2.846 286 D HA 0.187 4.849 4.640 0.036 0.000 0.279 286 D C -1.382 174.947 176.300 0.047 0.000 1.222 286 D CA -0.395 53.719 54.000 0.190 0.000 0.769 286 D CB 0.027 40.917 40.800 0.151 0.000 1.299 286 D HN 0.012 nan 8.370 nan 0.000 0.537 287 L N 2.824 123.959 121.223 -0.146 0.000 2.410 287 L HA 0.417 4.779 4.340 0.036 0.000 0.273 287 L C -0.350 176.252 176.870 -0.445 0.000 1.144 287 L CA 0.709 55.223 54.840 -0.543 0.000 0.863 287 L CB -0.046 41.756 42.059 -0.429 0.000 1.140 287 L HN 0.342 nan 8.230 nan 0.000 0.463 288 K N 3.000 123.086 120.400 -0.524 0.000 2.597 288 K HA 0.471 4.813 4.320 0.036 0.000 0.282 288 K C -2.735 173.605 176.600 -0.432 0.000 0.975 288 K CA -1.579 54.269 56.287 -0.731 0.000 0.867 288 K CB 0.821 32.989 32.500 -0.554 0.000 1.465 288 K HN 0.041 nan 8.250 nan 0.000 0.417 289 P HA -0.294 nan 4.420 nan 0.000 0.218 289 P C 0.773 177.985 177.300 -0.147 0.000 1.150 289 P CA 1.528 64.528 63.100 -0.167 0.000 0.841 289 P CB 0.086 31.757 31.700 -0.048 0.000 0.784 290 Q N -1.933 117.779 119.800 -0.146 0.000 2.435 290 Q HA -0.021 4.340 4.340 0.036 0.000 0.207 290 Q C 0.935 176.839 176.000 -0.160 0.000 0.956 290 Q CA 1.040 56.760 55.803 -0.139 0.000 0.917 290 Q CB -0.891 27.770 28.738 -0.129 0.000 0.997 290 Q HN 0.337 nan 8.270 nan 0.000 0.497 291 N N 0.369 118.979 118.700 -0.150 0.000 2.280 291 N HA 0.221 4.983 4.740 0.036 0.000 0.192 291 N C -0.365 175.087 175.510 -0.095 0.000 1.109 291 N CA 0.138 53.131 53.050 -0.096 0.000 0.855 291 N CB 0.699 39.185 38.487 -0.002 0.000 0.974 291 N HN 0.225 nan 8.380 nan 0.000 0.482 292 L N 1.533 122.669 121.223 -0.144 0.000 2.305 292 L HA 0.496 4.857 4.340 0.036 0.000 0.284 292 L C -0.479 176.282 176.870 -0.182 0.000 1.013 292 L CA -0.563 54.183 54.840 -0.157 0.000 0.819 292 L CB 1.580 43.530 42.059 -0.182 0.000 1.227 292 L HN -0.255 nan 8.230 nan 0.000 0.417 293 L N 4.380 125.494 121.223 -0.182 0.000 2.334 293 L HA 0.659 5.020 4.340 0.036 0.000 0.273 293 L C -0.634 176.094 176.870 -0.238 0.000 1.013 293 L CA -0.634 54.087 54.840 -0.198 0.000 0.816 293 L CB 2.337 44.288 42.059 -0.179 0.000 1.278 293 L HN 0.454 nan 8.230 nan 0.000 0.431 294 I N 1.944 122.368 120.570 -0.244 0.000 2.499 294 I HA 0.286 4.477 4.170 0.036 0.000 0.288 294 I C -0.593 175.445 176.117 -0.133 0.000 1.048 294 I CA -0.495 60.646 61.300 -0.265 0.000 1.062 294 I CB 1.973 39.639 38.000 -0.555 0.000 1.238 294 I HN 0.708 nan 8.210 nan 0.000 0.426 295 N N 4.021 122.662 118.700 -0.098 0.000 2.491 295 N HA 0.186 4.948 4.740 0.036 0.000 0.279 295 N C 0.486 175.986 175.510 -0.016 0.000 1.236 295 N CA -0.566 52.449 53.050 -0.059 0.000 0.982 295 N CB 0.594 39.045 38.487 -0.060 0.000 1.194 295 N HN 0.549 nan 8.380 nan 0.000 0.582 296 E N -1.015 119.179 120.200 -0.011 0.000 2.338 296 E HA -0.103 4.268 4.350 0.036 0.000 0.197 296 E C 1.405 177.963 176.600 -0.070 0.000 1.007 296 E CA 0.480 56.879 56.400 -0.002 0.000 0.849 296 E CB 0.122 29.824 29.700 0.003 0.000 0.774 296 E HN 0.488 nan 8.360 nan 0.000 0.506 297 R N -0.981 119.424 120.500 -0.159 0.000 2.240 297 R HA -0.026 4.336 4.340 0.036 0.000 0.203 297 R C 0.814 176.687 176.300 -0.711 0.000 1.011 297 R CA 0.873 56.753 56.100 -0.367 0.000 1.007 297 R CB 0.349 30.452 30.300 -0.327 0.000 0.911 297 R HN 0.253 nan 8.270 nan 0.000 0.468 298 G N 0.969 109.562 108.800 -0.345 0.000 2.135 298 G HA2 -0.202 3.779 3.960 0.036 0.000 0.183 298 G HA3 -0.202 3.779 3.960 0.036 0.000 0.183 298 G C -0.559 174.449 174.900 0.179 0.000 1.004 298 G CA -0.280 44.780 45.100 -0.067 0.000 0.677 298 G HN 0.383 nan 8.290 nan 0.000 0.512 299 E N -0.386 119.836 120.200 0.038 0.000 2.313 299 E HA 0.546 4.918 4.350 0.036 0.000 0.276 299 E C -0.088 176.539 176.600 0.046 0.000 1.031 299 E CA -0.454 56.050 56.400 0.174 0.000 0.857 299 E CB 1.835 31.599 29.700 0.106 0.000 1.040 299 E HN 0.325 nan 8.360 nan 0.000 0.408 300 L N 3.492 124.755 121.223 0.066 0.000 2.313 300 L HA 0.434 4.795 4.340 0.036 0.000 0.283 300 L C -1.063 175.788 176.870 -0.031 0.000 1.013 300 L CA -0.386 54.410 54.840 -0.073 0.000 0.816 300 L CB 0.597 42.597 42.059 -0.098 0.000 1.236 300 L HN 0.420 nan 8.230 nan 0.000 0.419 301 K N 5.509 125.867 120.400 -0.069 0.000 2.469 301 K HA 0.461 4.802 4.320 0.036 0.000 0.254 301 K C -1.527 175.036 176.600 -0.062 0.000 0.939 301 K CA -0.997 55.265 56.287 -0.042 0.000 0.812 301 K CB 2.319 34.806 32.500 -0.023 0.000 1.301 301 K HN 0.381 nan 8.250 nan 0.000 0.433 302 L N 2.389 123.590 121.223 -0.038 0.000 2.360 302 L HA 0.221 4.582 4.340 0.036 0.000 0.276 302 L C 0.653 177.501 176.870 -0.036 0.000 1.121 302 L CA 0.206 55.041 54.840 -0.008 0.000 0.845 302 L CB 0.441 42.512 42.059 0.021 0.000 1.143 302 L HN 0.832 nan 8.230 nan 0.000 0.452 303 A N 3.217 126.015 122.820 -0.036 0.000 2.351 303 A HA 0.127 4.469 4.320 0.036 0.000 0.257 303 A C 0.254 177.780 177.584 -0.098 0.000 1.087 303 A CA -0.432 51.547 52.037 -0.098 0.000 0.798 303 A CB 0.062 19.012 19.000 -0.083 0.000 1.033 303 A HN 0.722 nan 8.150 nan 0.000 0.488 304 D N 0.392 120.639 120.400 -0.254 0.000 2.558 304 D HA 0.424 5.085 4.640 0.036 0.000 0.221 304 D C -1.461 174.793 176.300 -0.078 0.000 1.143 304 D CA 0.506 54.362 54.000 -0.240 0.000 1.010 304 D CB -0.744 39.791 40.800 -0.442 0.000 1.068 304 D HN 0.255 nan 8.370 nan 0.000 0.511 305 F N 0.690 120.531 119.950 -0.181 0.000 2.689 305 F HA 0.412 4.960 4.527 0.035 0.000 0.332 305 F C 0.813 176.555 175.800 -0.097 0.000 1.209 305 F CA -0.162 57.769 58.000 -0.115 0.000 1.028 305 F CB 1.909 40.856 39.000 -0.089 0.000 1.291 305 F HN 0.267 nan 8.300 nan 0.000 0.500 306 G N 4.006 112.736 108.800 -0.116 0.000 2.147 306 G HA2 -0.263 3.718 3.960 0.036 0.000 0.244 306 G HA3 -0.263 3.718 3.960 0.036 0.000 0.244 306 G C -0.547 174.194 174.900 -0.265 0.000 1.005 306 G CA -0.007 45.044 45.100 -0.082 0.000 0.713 306 G HN 0.578 nan 8.290 nan 0.000 0.515 307 L N 0.274 121.313 121.223 -0.305 0.000 2.292 307 L HA 0.752 5.113 4.340 0.036 0.000 0.284 307 L C 0.547 177.321 176.870 -0.159 0.000 1.065 307 L CA -0.063 54.594 54.840 -0.305 0.000 0.806 307 L CB 1.737 43.637 42.059 -0.265 0.000 1.175 307 L HN 0.447 nan 8.230 nan 0.000 0.431 308 A N 2.203 124.958 122.820 -0.108 0.000 2.520 308 A HA 0.664 5.005 4.320 0.036 0.000 0.298 308 A C -0.517 177.047 177.584 -0.033 0.000 1.051 308 A CA -0.682 51.317 52.037 -0.064 0.000 0.690 308 A CB 1.576 20.543 19.000 -0.056 0.000 1.281 308 A HN 0.465 nan 8.150 nan 0.000 0.402 309 R N 0.056 120.539 120.500 -0.028 0.000 2.679 309 R HA 0.459 4.820 4.340 0.036 0.000 0.268 309 R C 0.875 177.172 176.300 -0.005 0.000 1.044 309 R CA 0.286 56.378 56.100 -0.014 0.000 1.105 309 R CB 0.686 30.976 30.300 -0.017 0.000 0.989 309 R HN 1.722 nan 8.270 nan 0.000 0.447 310 A N 1.309 124.134 122.820 0.008 0.000 2.906 310 A HA 0.509 4.851 4.320 0.036 0.000 0.289 310 A C 0.729 178.319 177.584 0.009 0.000 1.675 310 A CA 0.457 52.506 52.037 0.019 0.000 1.372 310 A CB -0.789 18.229 19.000 0.030 0.000 1.091 310 A HN 0.970 nan 8.150 nan 0.000 0.579 325 L N 4.300 125.548 121.223 0.041 0.000 2.478 325 L HA 0.363 4.725 4.340 0.036 0.000 0.223 325 L C 1.555 178.597 176.870 0.287 0.000 1.140 325 L CA 1.036 55.972 54.840 0.160 0.000 0.842 325 L CB -0.287 41.864 42.059 0.153 0.000 0.953 325 L HN 0.749 nan 8.230 nan 0.000 0.452 326 W N -0.806 120.465 121.300 -0.047 0.000 2.363 326 W HA -0.163 4.518 4.660 0.035 0.000 0.296 326 W C 1.603 177.901 176.519 -0.369 0.000 1.212 326 W CA 0.714 57.878 57.345 -0.302 0.000 1.260 326 W CB -1.208 27.875 29.460 -0.629 0.000 1.131 326 W HN 0.232 nan 8.180 nan 0.000 0.530 327 Y N -0.477 120.087 120.300 0.442 0.000 2.524 327 Y HA 0.291 4.863 4.550 0.036 0.000 0.266 327 Y C 1.013 177.195 175.900 0.470 0.000 1.180 327 Y CA -0.568 57.776 58.100 0.408 0.000 1.244 327 Y CB -0.474 38.138 38.460 0.253 0.000 1.125 327 Y HN -0.403 nan 8.280 nan 0.000 0.524 328 R N 2.015 122.769 120.500 0.424 0.000 2.308 328 R HA 0.252 4.614 4.340 0.036 0.000 0.305 328 R C -2.678 173.573 176.300 -0.081 0.000 1.053 328 R CA -1.647 54.584 56.100 0.218 0.000 0.957 328 R CB 0.437 30.816 30.300 0.132 0.000 1.022 328 R HN 0.023 nan 8.270 nan 0.000 0.461 329 P HA 0.105 nan 4.420 nan 0.000 0.274 329 P C -2.034 174.818 177.300 -0.747 0.000 1.237 329 P CA -1.338 61.056 63.100 -1.176 0.000 0.793 329 P CB 0.429 31.746 31.700 -0.638 0.000 0.977 330 P HA -0.151 nan 4.420 nan 0.000 0.217 330 P C 0.883 178.173 177.300 -0.016 0.000 1.151 330 P CA 1.405 64.314 63.100 -0.319 0.000 0.828 330 P CB -0.238 31.358 31.700 -0.173 0.000 0.788 331 D N -0.000 120.355 120.400 -0.075 0.000 2.144 331 D HA -0.164 4.497 4.640 0.036 0.000 0.199 331 D C 1.788 178.108 176.300 0.033 0.000 0.984 331 D CA 1.132 55.195 54.000 0.106 0.000 0.834 331 D CB -1.336 39.425 40.800 -0.066 0.000 0.955 331 D HN 0.153 nan 8.370 nan 0.000 0.465 332 I N 0.342 120.868 120.570 -0.073 0.000 2.252 332 I HA -0.178 4.013 4.170 0.036 0.000 0.245 332 I C 2.569 178.683 176.117 -0.005 0.000 1.102 332 I CA 0.768 62.030 61.300 -0.063 0.000 1.385 332 I CB -0.266 37.695 38.000 -0.064 0.000 1.064 332 I HN -0.032 nan 8.210 nan 0.000 0.414 333 L N -0.515 120.703 121.223 -0.009 0.000 2.083 333 L HA -0.169 4.193 4.340 0.036 0.000 0.209 333 L C 1.744 178.667 176.870 0.088 0.000 1.083 333 L CA 1.131 55.989 54.840 0.030 0.000 0.752 333 L CB -0.455 41.596 42.059 -0.012 0.000 0.899 333 L HN 0.205 nan 8.230 nan 0.000 0.433 334 L N 0.368 121.656 121.223 0.108 0.000 2.715 334 L HA 0.217 4.578 4.340 0.036 0.000 0.238 334 L C 0.575 177.483 176.870 0.064 0.000 1.212 334 L CA -0.166 54.745 54.840 0.119 0.000 1.017 334 L CB -0.721 41.407 42.059 0.115 0.000 1.269 334 L HN 0.359 nan 8.230 nan 0.000 0.452 335 G N 0.568 109.398 108.800 0.049 0.000 2.636 335 G HA2 -0.219 3.762 3.960 0.036 0.000 0.261 335 G HA3 -0.219 3.762 3.960 0.036 0.000 0.261 335 G C -0.229 174.669 174.900 -0.004 0.000 1.018 335 G CA 0.216 45.329 45.100 0.021 0.000 1.308 335 G HN 0.288 nan 8.290 nan 0.000 0.514 336 S N 0.605 116.271 115.700 -0.056 0.000 2.502 336 S HA 0.745 5.237 4.470 0.036 0.000 0.304 336 S C 1.454 175.896 174.600 -0.264 0.000 1.097 336 S CA 0.588 58.712 58.200 -0.125 0.000 1.045 336 S CB 1.267 64.381 63.200 -0.143 0.000 1.019 336 S HN 1.434 nan 8.310 nan 0.000 0.481 337 T N 0.444 114.874 114.554 -0.207 0.000 3.100 337 T HA 0.168 4.540 4.350 0.036 0.000 0.253 337 T C -0.029 174.471 174.700 -0.334 0.000 1.118 337 T CA 0.166 62.145 62.100 -0.202 0.000 1.058 337 T CB -0.262 68.585 68.868 -0.035 0.000 0.953 337 T HN 0.564 nan 8.240 nan 0.000 0.515 338 D N 1.831 122.017 120.400 -0.356 0.000 2.347 338 D HA 0.163 4.824 4.640 0.036 0.000 0.235 338 D C -1.165 174.917 176.300 -0.363 0.000 1.149 338 D CA -0.245 53.606 54.000 -0.249 0.000 0.850 338 D CB 0.603 41.327 40.800 -0.126 0.000 1.061 338 D HN 0.423 nan 8.370 nan 0.000 0.487 339 Y N 1.374 121.679 120.300 0.008 0.000 2.931 339 Y HA 0.161 4.731 4.550 0.035 0.000 0.330 339 Y C 0.956 176.860 175.900 0.007 0.000 1.115 339 Y CA -0.647 57.462 58.100 0.014 0.000 1.283 339 Y CB 0.527 38.998 38.460 0.019 0.000 1.215 339 Y HN 0.161 nan 8.280 nan 0.000 0.534 340 S N -1.764 113.983 115.700 0.078 0.000 2.726 340 S HA 0.271 4.763 4.470 0.036 0.000 0.308 340 S C 1.279 175.877 174.600 -0.004 0.000 1.115 340 S CA -0.140 58.075 58.200 0.025 0.000 0.965 340 S CB 1.249 64.437 63.200 -0.019 0.000 1.145 340 S HN 0.548 nan 8.310 nan 0.000 0.532 341 T N -0.963 113.526 114.554 -0.110 0.000 2.822 341 T HA -0.196 4.176 4.350 0.036 0.000 0.270 341 T C 1.489 176.046 174.700 -0.239 0.000 1.064 341 T CA 1.406 63.295 62.100 -0.353 0.000 1.131 341 T CB -0.713 67.729 68.868 -0.710 0.000 0.858 341 T HN 0.593 nan 8.240 nan 0.000 0.483 342 Q N 0.855 120.590 119.800 -0.108 0.000 2.170 342 Q HA 0.050 4.412 4.340 0.036 0.000 0.203 342 Q C 2.479 178.517 176.000 0.063 0.000 0.976 342 Q CA 1.087 56.876 55.803 -0.024 0.000 0.858 342 Q CB -0.497 28.225 28.738 -0.027 0.000 0.907 342 Q HN 0.628 nan 8.270 nan 0.000 0.433 343 I N 1.535 122.151 120.570 0.076 0.000 2.163 343 I HA -0.297 3.895 4.170 0.036 0.000 0.243 343 I C 1.514 177.762 176.117 0.219 0.000 1.085 343 I CA 1.459 62.843 61.300 0.140 0.000 1.347 343 I CB -0.490 37.592 38.000 0.137 0.000 1.044 343 I HN 0.089 nan 8.210 nan 0.000 0.408 344 D N 0.574 121.097 120.400 0.205 0.000 2.182 344 D HA -0.184 4.478 4.640 0.036 0.000 0.201 344 D C 2.122 178.548 176.300 0.210 0.000 0.986 344 D CA 1.198 55.338 54.000 0.233 0.000 0.847 344 D CB -0.209 40.798 40.800 0.345 0.000 0.942 344 D HN 0.237 nan 8.370 nan 0.000 0.467 345 M N -0.868 118.849 119.600 0.194 0.000 2.296 345 M HA -0.078 4.424 4.480 0.036 0.000 0.265 345 M C 2.005 178.420 176.300 0.191 0.000 1.064 345 M CA 0.650 56.048 55.300 0.164 0.000 1.109 345 M CB -1.087 31.585 32.600 0.120 0.000 1.396 345 M HN 0.343 nan 8.290 nan 0.000 0.430 346 W N 1.198 122.554 121.300 0.094 0.000 2.418 346 W HA -0.049 4.632 4.660 0.034 0.000 0.292 346 W C 1.837 178.459 176.519 0.171 0.000 1.213 346 W CA 1.688 59.106 57.345 0.121 0.000 1.283 346 W CB -0.665 28.863 29.460 0.114 0.000 1.119 346 W HN 0.288 nan 8.180 nan 0.000 0.542 347 G N 0.940 109.920 108.800 0.300 0.000 2.432 347 G HA2 -0.221 3.761 3.960 0.036 0.000 0.219 347 G HA3 -0.221 3.761 3.960 0.036 0.000 0.219 347 G C 1.471 176.442 174.900 0.119 0.000 1.135 347 G CA 1.404 46.654 45.100 0.250 0.000 0.767 347 G HN 0.174 nan 8.290 nan 0.000 0.550 348 V N 1.526 121.489 119.914 0.082 0.000 2.307 348 V HA -0.058 4.084 4.120 0.036 0.000 0.245 348 V C 3.147 179.280 176.094 0.066 0.000 1.045 348 V CA 1.960 64.292 62.300 0.053 0.000 1.024 348 V CB -1.090 30.757 31.823 0.041 0.000 0.651 348 V HN 0.416 nan 8.190 nan 0.000 0.449 349 G N -0.853 107.948 108.800 0.002 0.000 2.446 349 G HA2 -0.291 3.691 3.960 0.036 0.000 0.217 349 G HA3 -0.291 3.691 3.960 0.036 0.000 0.217 349 G C 1.768 176.616 174.900 -0.087 0.000 1.168 349 G CA 1.448 46.513 45.100 -0.058 0.000 0.771 349 G HN 0.526 nan 8.290 nan 0.000 0.551 350 C N 0.312 119.526 119.300 -0.143 0.000 2.413 350 C HA -0.035 4.447 4.460 0.036 0.000 0.277 350 C C 2.854 177.932 174.990 0.146 0.000 1.228 350 C CA 0.749 59.732 59.018 -0.058 0.000 1.731 350 C CB -1.107 26.701 27.740 0.112 0.000 2.042 350 C HN 0.477 nan 8.230 nan 0.000 0.468 351 I N 0.018 120.711 120.570 0.205 0.000 2.286 351 I HA -0.195 3.997 4.170 0.036 0.000 0.248 351 I C 2.418 178.662 176.117 0.213 0.000 1.115 351 I CA 1.352 62.762 61.300 0.183 0.000 1.392 351 I CB -0.527 37.511 38.000 0.065 0.000 1.065 351 I HN 0.252 nan 8.210 nan 0.000 0.418 352 F N 1.116 121.077 119.950 0.019 0.000 2.095 352 F HA -0.325 4.225 4.527 0.039 0.000 0.298 352 F C 2.482 178.279 175.800 -0.005 0.000 1.104 352 F CA 1.673 59.668 58.000 -0.009 0.000 1.232 352 F CB -1.182 37.769 39.000 -0.082 0.000 0.987 352 F HN 0.126 nan 8.300 nan 0.000 0.475 353 Y N 0.915 121.121 120.300 -0.157 0.000 2.145 353 Y HA -0.237 4.334 4.550 0.035 0.000 0.286 353 Y C 2.668 178.486 175.900 -0.136 0.000 1.145 353 Y CA 2.350 60.282 58.100 -0.281 0.000 1.148 353 Y CB -0.667 37.586 38.460 -0.346 0.000 0.981 353 Y HN 0.290 nan 8.280 nan 0.000 0.507 354 E N -0.247 120.042 120.200 0.149 0.000 2.160 354 E HA -0.247 4.124 4.350 0.036 0.000 0.195 354 E C 2.072 178.709 176.600 0.062 0.000 0.991 354 E CA 1.717 58.190 56.400 0.122 0.000 0.810 354 E CB -0.161 29.664 29.700 0.209 0.000 0.742 354 E HN 0.567 nan 8.360 nan 0.000 0.466 355 M N -0.383 119.275 119.600 0.097 0.000 2.123 355 M HA -0.044 4.457 4.480 0.036 0.000 0.263 355 M C 2.459 178.799 176.300 0.068 0.000 1.069 355 M CA 1.248 56.631 55.300 0.138 0.000 1.133 355 M CB -0.080 32.666 32.600 0.243 0.000 1.356 355 M HN 0.194 nan 8.290 nan 0.000 0.415 356 A N 0.167 122.970 122.820 -0.029 0.000 1.972 356 A HA -0.139 4.203 4.320 0.036 0.000 0.219 356 A C 2.161 179.618 177.584 -0.211 0.000 1.169 356 A CA 2.201 54.161 52.037 -0.128 0.000 0.635 356 A CB -0.864 17.953 19.000 -0.304 0.000 0.810 356 A HN 0.605 nan 8.150 nan 0.000 0.446 357 T N -6.156 108.208 114.554 -0.317 0.000 2.971 357 T HA 0.424 4.795 4.350 0.036 0.000 0.252 357 T C 1.380 175.993 174.700 -0.146 0.000 1.022 357 T CA 1.095 63.010 62.100 -0.309 0.000 0.980 357 T CB 0.288 68.800 68.868 -0.592 0.000 1.044 357 T HN 1.707 nan 8.240 nan 0.000 0.501 358 G N 2.613 111.367 108.800 -0.076 0.000 2.143 358 G HA2 -0.260 3.721 3.960 0.036 0.000 0.248 358 G HA3 -0.260 3.721 3.960 0.036 0.000 0.248 358 G C 0.009 174.917 174.900 0.014 0.000 0.991 358 G CA 0.256 45.356 45.100 -0.000 0.000 0.689 358 G HN 1.030 nan 8.290 nan 0.000 0.522 359 R N -0.976 119.526 120.500 0.003 0.000 2.698 359 R HA 0.713 5.075 4.340 0.036 0.000 0.275 359 R C -3.166 173.177 176.300 0.071 0.000 1.001 359 R CA -2.165 53.953 56.100 0.031 0.000 0.896 359 R CB 1.927 32.227 30.300 0.000 0.000 1.218 359 R HN 0.058 nan 8.270 nan 0.000 0.462 360 P HA -0.035 nan 4.420 nan 0.000 0.271 360 P C 0.203 177.351 177.300 -0.253 0.000 1.216 360 P CA -0.500 62.540 63.100 -0.100 0.000 0.776 360 P CB 0.803 32.305 31.700 -0.331 0.000 0.881 361 L N 3.114 124.074 121.223 -0.437 0.000 2.044 361 L HA 0.091 4.452 4.340 0.036 0.000 0.205 361 L C 0.532 176.770 176.870 -1.054 0.000 1.075 361 L CA 1.871 56.051 54.840 -1.100 0.000 0.747 361 L CB -0.855 40.271 42.059 -1.556 0.000 0.903 361 L HN 0.226 nan 8.230 nan 0.000 0.435 362 F N 0.871 120.607 119.950 -0.357 0.000 2.686 362 F HA 0.404 4.952 4.527 0.035 0.000 0.365 362 F C -2.133 173.449 175.800 -0.363 0.000 1.196 362 F CA -2.378 55.492 58.000 -0.217 0.000 1.198 362 F CB 0.358 39.336 39.000 -0.037 0.000 1.454 362 F HN -0.014 nan 8.300 nan 0.000 0.539 363 P HA 0.165 nan 4.420 nan 0.000 0.220 363 P C 0.581 177.680 177.300 -0.336 0.000 1.806 363 P CA 0.236 62.531 63.100 -1.343 0.000 0.976 363 P CB 0.378 31.247 31.700 -1.385 0.000 1.952 364 G N 0.196 108.971 108.800 -0.041 0.000 2.527 364 G HA2 0.174 4.155 3.960 0.036 0.000 0.248 364 G HA3 0.174 4.155 3.960 0.036 0.000 0.248 364 G C 0.786 175.772 174.900 0.142 0.000 1.231 364 G CA -0.264 44.789 45.100 -0.080 0.000 0.838 364 G HN 0.274 nan 8.290 nan 0.000 0.570 365 S N -0.742 114.958 115.700 0.000 0.000 2.505 365 S HA 0.211 4.702 4.470 0.036 0.000 0.216 365 S C 1.089 175.689 174.600 0.001 0.000 1.018 365 S CA 0.892 59.133 58.200 0.069 0.000 0.911 365 S CB 0.007 63.241 63.200 0.057 0.000 0.818 365 S HN 1.080 nan 8.310 nan 0.000 0.497 366 T N -2.114 112.394 114.554 -0.078 0.000 2.883 366 T HA 0.554 4.926 4.350 0.036 0.000 0.296 366 T C 0.984 175.616 174.700 -0.114 0.000 1.117 366 T CA -0.437 61.613 62.100 -0.084 0.000 1.006 366 T CB 1.200 70.002 68.868 -0.110 0.000 1.191 366 T HN -0.196 nan 8.240 nan 0.000 0.508 367 V N 0.995 120.854 119.914 -0.091 0.000 2.287 367 V HA -0.178 3.964 4.120 0.036 0.000 0.248 367 V C 2.783 178.764 176.094 -0.188 0.000 1.053 367 V CA 2.653 64.897 62.300 -0.094 0.000 1.027 367 V CB -0.966 30.840 31.823 -0.028 0.000 0.646 367 V HN 1.089 nan 8.190 nan 0.000 0.447 368 E N 0.341 120.368 120.200 -0.289 0.000 2.038 368 E HA -0.301 4.070 4.350 0.036 0.000 0.195 368 E C 2.270 178.745 176.600 -0.209 0.000 1.000 368 E CA 1.978 58.146 56.400 -0.386 0.000 0.803 368 E CB -0.330 29.093 29.700 -0.461 0.000 0.750 368 E HN 0.688 nan 8.360 nan 0.000 0.448 369 E N -0.228 119.806 120.200 -0.275 0.000 2.051 369 E HA -0.301 4.070 4.350 0.036 0.000 0.192 369 E C 2.221 178.446 176.600 -0.625 0.000 0.991 369 E CA 1.384 57.507 56.400 -0.462 0.000 0.799 369 E CB -0.068 29.297 29.700 -0.558 0.000 0.748 369 E HN 0.219 nan 8.360 nan 0.000 0.449 370 Q N 0.747 120.282 119.800 -0.442 0.000 2.045 370 Q HA -0.194 4.167 4.340 0.036 0.000 0.206 370 Q C 2.182 177.963 176.000 -0.365 0.000 0.991 370 Q CA 1.845 57.458 55.803 -0.315 0.000 0.851 370 Q CB -0.398 28.250 28.738 -0.150 0.000 0.911 370 Q HN 0.372 nan 8.270 nan 0.000 0.418 371 L N -0.972 119.999 121.223 -0.420 0.000 2.042 371 L HA -0.244 4.117 4.340 0.036 0.000 0.210 371 L C 2.404 178.660 176.870 -1.024 0.000 1.076 371 L CA 1.816 56.174 54.840 -0.803 0.000 0.749 371 L CB -0.518 41.219 42.059 -0.537 0.000 0.893 371 L HN 0.421 nan 8.230 nan 0.000 0.432 372 H N -1.235 117.545 119.070 -0.483 0.000 2.319 372 H HA -0.194 4.383 4.556 0.036 0.000 0.299 372 H C 2.071 177.358 175.328 -0.068 0.000 1.092 372 H CA 2.021 57.978 56.048 -0.152 0.000 1.302 372 H CB 0.086 29.907 29.762 0.099 0.000 1.373 372 H HN 0.099 nan 8.280 nan 0.000 0.497 373 F N 0.112 119.991 119.950 -0.119 0.000 2.161 373 F HA -0.176 4.372 4.527 0.035 0.000 0.300 373 F C 2.322 177.989 175.800 -0.221 0.000 1.089 373 F CA 1.013 58.941 58.000 -0.120 0.000 1.282 373 F CB -0.799 38.167 39.000 -0.057 0.000 1.010 373 F HN 0.233 nan 8.300 nan 0.000 0.485 374 I N -1.518 118.827 120.570 -0.374 0.000 2.233 374 I HA -0.286 3.905 4.170 0.036 0.000 0.243 374 I C 2.226 178.263 176.117 -0.134 0.000 1.093 374 I CA 0.892 61.798 61.300 -0.657 0.000 1.380 374 I CB -0.529 36.990 38.000 -0.803 0.000 1.067 374 I HN -0.095 nan 8.210 nan 0.000 0.413 375 F N 1.156 121.020 119.950 -0.143 0.000 2.293 375 F HA -0.078 4.471 4.527 0.035 0.000 0.300 375 F C 2.532 178.234 175.800 -0.164 0.000 1.086 375 F CA 0.846 58.811 58.000 -0.057 0.000 1.375 375 F CB -1.093 37.846 39.000 -0.102 0.000 1.045 375 F HN -0.020 nan 8.300 nan 0.000 0.516 376 R N -0.145 120.175 120.500 -0.300 0.000 2.148 376 R HA -0.095 4.267 4.340 0.036 0.000 0.227 376 R C 1.921 178.110 176.300 -0.185 0.000 1.103 376 R CA 1.040 56.789 56.100 -0.585 0.000 0.983 376 R CB -0.166 29.841 30.300 -0.488 0.000 0.874 376 R HN 0.270 nan 8.270 nan 0.000 0.451 377 I N 0.088 120.624 120.570 -0.057 0.000 2.512 377 I HA -0.097 4.095 4.170 0.036 0.000 0.247 377 I C 2.158 178.296 176.117 0.035 0.000 1.094 377 I CA 0.969 62.225 61.300 -0.073 0.000 1.427 377 I CB -0.649 37.312 38.000 -0.064 0.000 1.149 377 I HN 0.097 nan 8.210 nan 0.000 0.438 378 L N 0.412 121.732 121.223 0.162 0.000 2.446 378 L HA 0.285 4.646 4.340 0.036 0.000 0.219 378 L C 0.874 177.904 176.870 0.265 0.000 1.116 378 L CA 0.391 55.350 54.840 0.199 0.000 0.844 378 L CB -0.367 41.865 42.059 0.289 0.000 0.970 378 L HN 0.445 nan 8.230 nan 0.000 0.457 379 G N -0.065 108.931 108.800 0.326 0.000 2.650 379 G HA2 -0.168 3.813 3.960 0.036 0.000 0.686 379 G HA3 -0.168 3.813 3.960 0.036 0.000 0.686 379 G C -0.409 174.698 174.900 0.345 0.000 1.205 379 G CA -0.927 44.370 45.100 0.329 0.000 0.781 379 G HN -0.117 nan 8.290 nan 0.000 0.648 380 T N 3.833 118.507 114.554 0.200 0.000 2.814 380 T HA 0.513 4.884 4.350 0.036 0.000 0.297 380 T C -1.804 172.812 174.700 -0.140 0.000 0.956 380 T CA -0.170 61.852 62.100 -0.130 0.000 1.123 380 T CB 1.077 69.944 68.868 -0.001 0.000 0.902 380 T HN 0.511 nan 8.240 nan 0.000 0.528 381 P HA 0.184 nan 4.420 nan 0.000 0.268 381 P C -0.081 177.148 177.300 -0.118 0.000 1.205 381 P CA -0.269 62.686 63.100 -0.243 0.000 0.771 381 P CB 0.368 31.680 31.700 -0.648 0.000 0.858 382 T N -1.831 112.726 114.554 0.006 0.000 2.930 382 T HA 0.287 4.659 4.350 0.036 0.000 0.290 382 T C 0.939 175.640 174.700 0.002 0.000 1.052 382 T CA -0.731 61.372 62.100 0.005 0.000 1.017 382 T CB 1.271 70.166 68.868 0.045 0.000 1.137 382 T HN 0.194 nan 8.240 nan 0.000 0.511 383 E N 0.257 120.448 120.200 -0.015 0.000 2.331 383 E HA -0.166 4.205 4.350 0.036 0.000 0.199 383 E C 1.526 178.149 176.600 0.039 0.000 1.008 383 E CA 1.019 57.415 56.400 -0.007 0.000 0.843 383 E CB 0.093 29.783 29.700 -0.017 0.000 0.761 383 E HN 0.866 nan 8.360 nan 0.000 0.507 384 E N -0.078 120.153 120.200 0.052 0.000 2.033 384 E HA -0.104 4.267 4.350 0.036 0.000 0.189 384 E C 1.882 178.537 176.600 0.092 0.000 0.979 384 E CA 1.584 58.020 56.400 0.061 0.000 0.802 384 E CB 0.186 29.916 29.700 0.051 0.000 0.763 384 E HN 0.256 nan 8.360 nan 0.000 0.449 385 T N -1.927 112.709 114.554 0.138 0.000 2.985 385 T HA -0.099 4.272 4.350 0.036 0.000 0.266 385 T C 0.497 175.382 174.700 0.309 0.000 1.076 385 T CA 0.254 62.473 62.100 0.199 0.000 1.135 385 T CB 0.107 69.131 68.868 0.261 0.000 0.890 385 T HN 0.175 nan 8.240 nan 0.000 0.480 386 W N 3.074 124.405 121.300 0.052 0.000 2.538 386 W HA 0.489 5.172 4.660 0.038 0.000 0.291 386 W C -3.486 172.984 176.519 -0.081 0.000 1.020 386 W CA -3.621 53.719 57.345 -0.007 0.000 1.375 386 W CB 1.361 30.751 29.460 -0.117 0.000 1.247 386 W HN -0.043 nan 8.180 nan 0.000 0.377 387 P HA 0.340 nan 4.420 nan 0.000 0.271 387 P C 0.799 178.173 177.300 0.122 0.000 1.220 387 P CA 1.553 64.735 63.100 0.137 0.000 0.768 387 P CB 1.136 32.894 31.700 0.096 0.000 0.848 388 G N 2.856 111.641 108.800 -0.025 0.000 2.232 388 G HA2 -0.313 3.669 3.960 0.036 0.000 0.226 388 G HA3 -0.313 3.669 3.960 0.036 0.000 0.226 388 G C 0.781 175.509 174.900 -0.285 0.000 0.996 388 G CA 0.306 45.347 45.100 -0.098 0.000 0.626 388 G HN 0.501 nan 8.290 nan 0.000 0.509 389 I N 0.312 120.553 120.570 -0.548 0.000 2.118 389 I HA -0.078 4.113 4.170 0.036 0.000 0.241 389 I C 2.579 178.376 176.117 -0.534 0.000 1.070 389 I CA 2.039 62.785 61.300 -0.924 0.000 1.327 389 I CB -0.984 36.043 38.000 -1.621 0.000 1.034 389 I HN 0.254 nan 8.210 nan 0.000 0.405 390 L N 0.456 121.508 121.223 -0.285 0.000 2.265 390 L HA -0.124 4.237 4.340 0.036 0.000 0.215 390 L C 2.199 179.025 176.870 -0.073 0.000 1.117 390 L CA 1.182 55.970 54.840 -0.086 0.000 0.782 390 L CB -0.697 41.332 42.059 -0.049 0.000 0.914 390 L HN 0.331 nan 8.230 nan 0.000 0.441 391 S N -1.052 114.578 115.700 -0.116 0.000 2.527 391 S HA -0.007 4.484 4.470 0.036 0.000 0.222 391 S C 0.863 175.405 174.600 -0.097 0.000 0.985 391 S CA -0.085 58.061 58.200 -0.090 0.000 0.921 391 S CB -0.348 62.803 63.200 -0.081 0.000 0.772 391 S HN 0.365 nan 8.310 nan 0.000 0.529 392 N N 2.269 120.888 118.700 -0.135 0.000 2.442 392 N HA 0.201 4.963 4.740 0.036 0.000 0.265 392 N C 1.010 176.478 175.510 -0.070 0.000 1.138 392 N CA 0.673 53.651 53.050 -0.119 0.000 0.956 392 N CB 1.028 39.396 38.487 -0.198 0.000 1.067 392 N HN 0.340 nan 8.380 nan 0.000 0.474 393 E N 3.471 123.622 120.200 -0.083 0.000 2.051 393 E HA -0.182 4.190 4.350 0.036 0.000 0.192 393 E C 1.417 177.917 176.600 -0.167 0.000 0.991 393 E CA 1.472 57.810 56.400 -0.103 0.000 0.799 393 E CB -0.755 28.892 29.700 -0.089 0.000 0.748 393 E HN 0.862 nan 8.360 nan 0.000 0.449 394 E N -1.407 118.683 120.200 -0.184 0.000 2.150 394 E HA -0.051 4.320 4.350 0.036 0.000 0.193 394 E C 1.914 178.209 176.600 -0.508 0.000 0.985 394 E CA 0.937 57.122 56.400 -0.359 0.000 0.814 394 E CB -0.206 29.364 29.700 -0.217 0.000 0.752 394 E HN 0.602 nan 8.360 nan 0.000 0.466 395 F N 1.887 121.640 119.950 -0.328 0.000 2.113 395 F HA -0.201 4.348 4.527 0.036 0.000 0.297 395 F C 2.507 178.173 175.800 -0.223 0.000 1.103 395 F CA 2.360 60.248 58.000 -0.188 0.000 1.248 395 F CB -0.437 38.442 39.000 -0.201 0.000 0.999 395 F HN -0.145 nan 8.300 nan 0.000 0.475 396 K N 0.131 120.425 120.400 -0.177 0.000 2.063 396 K HA -0.197 4.145 4.320 0.036 0.000 0.208 396 K C 1.916 178.324 176.600 -0.320 0.000 1.048 396 K CA 2.187 58.332 56.287 -0.237 0.000 0.928 396 K CB -2.321 30.114 32.500 -0.109 0.000 0.713 396 K HN 0.608 nan 8.250 nan 0.000 0.442 397 T N -2.267 112.068 114.554 -0.364 0.000 2.929 397 T HA -0.128 4.244 4.350 0.036 0.000 0.271 397 T C 1.690 176.209 174.700 -0.301 0.000 1.085 397 T CA 1.283 63.181 62.100 -0.337 0.000 1.125 397 T CB -0.454 68.204 68.868 -0.351 0.000 0.874 397 T HN 0.508 nan 8.240 nan 0.000 0.494 398 Y N 1.252 121.303 120.300 -0.415 0.000 2.546 398 Y HA 0.342 4.913 4.550 0.036 0.000 0.287 398 Y C 1.169 176.629 175.900 -0.734 0.000 1.158 398 Y CA -1.515 56.215 58.100 -0.617 0.000 1.307 398 Y CB -0.941 37.001 38.460 -0.864 0.000 1.036 398 Y HN 0.185 nan 8.280 nan 0.000 0.532 399 N N 1.248 119.677 118.700 -0.451 0.000 2.652 399 N HA -0.257 4.505 4.740 0.036 0.000 0.281 399 N C -1.400 173.929 175.510 -0.303 0.000 1.084 399 N CA 0.646 53.500 53.050 -0.326 0.000 0.775 399 N CB -1.113 37.268 38.487 -0.176 0.000 0.923 399 N HN 0.271 nan 8.380 nan 0.000 0.558 400 Y N 0.580 120.746 120.300 -0.222 0.000 2.319 400 Y HA 0.331 4.903 4.550 0.036 0.000 0.328 400 Y C -1.302 174.455 175.900 -0.238 0.000 1.133 400 Y CA -1.885 56.078 58.100 -0.228 0.000 1.265 400 Y CB 0.208 38.539 38.460 -0.215 0.000 1.218 400 Y HN 0.236 nan 8.280 nan 0.000 0.508 401 P HA 0.206 nan 4.420 nan 0.000 0.271 401 P C -0.596 176.483 177.300 -0.369 0.000 1.218 401 P CA -0.580 62.328 63.100 -0.321 0.000 0.780 401 P CB 0.398 31.791 31.700 -0.513 0.000 0.901 402 K N 2.806 123.087 120.400 -0.199 0.000 2.095 402 K HA 0.087 4.429 4.320 0.036 0.000 0.258 402 K C -0.441 176.127 176.600 -0.053 0.000 1.120 402 K CA 0.083 56.320 56.287 -0.083 0.000 1.026 402 K CB -1.709 30.775 32.500 -0.027 0.000 1.256 402 K HN 0.383 nan 8.250 nan 0.000 0.360 403 Y N 0.392 120.740 120.300 0.080 0.000 2.319 403 Y HA 0.443 5.014 4.550 0.036 0.000 0.328 403 Y C 1.326 177.285 175.900 0.099 0.000 1.133 403 Y CA -0.191 57.971 58.100 0.103 0.000 1.265 403 Y CB 1.114 39.656 38.460 0.137 0.000 1.218 403 Y HN 0.681 nan 8.280 nan 0.000 0.508 404 R N 1.933 122.595 120.500 0.270 0.000 2.368 404 R HA 0.783 5.145 4.340 0.036 0.000 0.302 404 R C -0.130 176.276 176.300 0.175 0.000 1.002 404 R CA -0.527 55.681 56.100 0.180 0.000 0.929 404 R CB 0.045 30.425 30.300 0.133 0.000 1.073 404 R HN 0.986 nan 8.270 nan 0.000 0.464 405 A N 1.922 124.829 122.820 0.143 0.000 2.540 405 A HA 0.304 4.645 4.320 0.036 0.000 0.239 405 A C -0.145 177.503 177.584 0.107 0.000 1.061 405 A CA 0.132 52.240 52.037 0.118 0.000 0.758 405 A CB -0.022 19.030 19.000 0.085 0.000 0.991 405 A HN 0.829 nan 8.150 nan 0.000 0.502 406 E N 1.360 121.628 120.200 0.114 0.000 2.156 406 E HA 0.461 4.832 4.350 0.036 0.000 0.279 406 E C 0.121 176.814 176.600 0.155 0.000 0.965 406 E CA -0.472 56.024 56.400 0.160 0.000 0.789 406 E CB 1.545 31.422 29.700 0.295 0.000 1.098 406 E HN 0.849 nan 8.360 nan 0.000 0.397 407 A N 4.314 127.209 122.820 0.125 0.000 2.561 407 A HA -0.070 4.271 4.320 0.036 0.000 0.251 407 A C 1.044 178.721 177.584 0.156 0.000 1.062 407 A CA 0.271 52.365 52.037 0.095 0.000 0.761 407 A CB -0.066 18.967 19.000 0.054 0.000 0.986 407 A HN 0.854 nan 8.150 nan 0.000 0.510 408 L N 2.469 123.750 121.223 0.098 0.000 2.083 408 L HA -0.197 4.164 4.340 0.036 0.000 0.209 408 L C 2.389 179.313 176.870 0.089 0.000 1.083 408 L CA 1.163 56.062 54.840 0.098 0.000 0.752 408 L CB -0.465 41.588 42.059 -0.009 0.000 0.899 408 L HN 0.833 nan 8.230 nan 0.000 0.433 409 L N -0.445 120.795 121.223 0.028 0.000 2.129 409 L HA -0.253 4.108 4.340 0.036 0.000 0.212 409 L C 2.769 179.631 176.870 -0.014 0.000 1.087 409 L CA 1.929 56.765 54.840 -0.005 0.000 0.757 409 L CB -0.436 41.620 42.059 -0.006 0.000 0.896 409 L HN 0.283 nan 8.230 nan 0.000 0.434 410 S N -1.918 113.776 115.700 -0.010 0.000 2.402 410 S HA -0.201 4.290 4.470 0.036 0.000 0.229 410 S C 2.032 176.516 174.600 -0.194 0.000 1.021 410 S CA 0.950 59.093 58.200 -0.095 0.000 0.974 410 S CB -0.502 62.630 63.200 -0.114 0.000 0.800 410 S HN 0.647 nan 8.310 nan 0.000 0.484 411 H N 0.294 119.361 119.070 -0.005 0.000 2.482 411 H HA 0.372 4.949 4.556 0.036 0.000 0.286 411 H C 0.804 176.121 175.328 -0.018 0.000 1.017 411 H CA 1.024 57.093 56.048 0.035 0.000 1.322 411 H CB 0.143 29.972 29.762 0.112 0.000 1.426 411 H HN 0.466 nan 8.280 nan 0.000 0.546 412 A N 1.197 124.016 122.820 -0.002 0.000 3.159 412 A HA 0.343 4.684 4.320 0.036 0.000 0.330 412 A C -1.939 175.566 177.584 -0.131 0.000 1.032 412 A CA -1.159 50.772 52.037 -0.178 0.000 0.841 412 A CB 0.468 19.285 19.000 -0.305 0.000 1.093 412 A HN -0.028 nan 8.150 nan 0.000 0.478 413 P HA -0.158 nan 4.420 nan 0.000 0.221 413 P C 1.402 178.666 177.300 -0.059 0.000 1.145 413 P CA 1.016 64.073 63.100 -0.072 0.000 0.795 413 P CB 0.106 31.767 31.700 -0.066 0.000 0.775 414 R N -1.583 118.872 120.500 -0.074 0.000 2.237 414 R HA 0.006 4.368 4.340 0.036 0.000 0.219 414 R C 0.683 176.972 176.300 -0.018 0.000 1.080 414 R CA 0.163 56.237 56.100 -0.044 0.000 0.995 414 R CB -0.621 29.648 30.300 -0.051 0.000 0.875 414 R HN 0.198 nan 8.270 nan 0.000 0.462 415 L N 1.724 122.918 121.223 -0.048 0.000 2.453 415 L HA 0.045 4.406 4.340 0.036 0.000 0.261 415 L C 0.183 177.069 176.870 0.026 0.000 1.179 415 L CA -0.036 54.794 54.840 -0.015 0.000 0.813 415 L CB 0.732 42.708 42.059 -0.139 0.000 1.110 415 L HN 0.099 nan 8.230 nan 0.000 0.466 416 D N -0.233 120.223 120.400 0.093 0.000 2.440 416 D HA 0.215 4.877 4.640 0.036 0.000 0.258 416 D C 0.896 177.247 176.300 0.085 0.000 1.092 416 D CA 0.104 54.158 54.000 0.090 0.000 1.016 416 D CB 0.684 41.558 40.800 0.124 0.000 1.141 416 D HN 0.504 nan 8.370 nan 0.000 0.552 417 S N 0.120 115.865 115.700 0.074 0.000 2.365 417 S HA -0.266 4.225 4.470 0.036 0.000 0.225 417 S C 1.176 175.842 174.600 0.110 0.000 1.039 417 S CA 1.466 59.708 58.200 0.070 0.000 1.033 417 S CB -0.537 62.697 63.200 0.057 0.000 0.887 417 S HN 0.544 nan 8.310 nan 0.000 0.447 418 D N 1.875 122.380 120.400 0.176 0.000 2.144 418 D HA 0.013 4.674 4.640 0.036 0.000 0.200 418 D C 2.234 178.680 176.300 0.244 0.000 0.978 418 D CA 1.269 55.447 54.000 0.295 0.000 0.833 418 D CB -0.943 40.063 40.800 0.344 0.000 0.961 418 D HN 0.570 nan 8.370 nan 0.000 0.470 419 G N 1.068 109.996 108.800 0.214 0.000 2.446 419 G HA2 -0.216 3.765 3.960 0.036 0.000 0.217 419 G HA3 -0.216 3.765 3.960 0.036 0.000 0.217 419 G C 1.735 176.532 174.900 -0.172 0.000 1.168 419 G CA 1.275 46.315 45.100 -0.101 0.000 0.771 419 G HN 0.384 nan 8.290 nan 0.000 0.551 420 A N 0.537 123.301 122.820 -0.093 0.000 1.930 420 A HA -0.055 4.286 4.320 0.036 0.000 0.217 420 A C 2.095 179.642 177.584 -0.062 0.000 1.175 420 A CA 1.975 53.950 52.037 -0.103 0.000 0.627 420 A CB -0.500 18.472 19.000 -0.047 0.000 0.815 420 A HN 0.425 nan 8.150 nan 0.000 0.443 421 D N -0.288 120.114 120.400 0.003 0.000 2.117 421 D HA -0.151 4.511 4.640 0.036 0.000 0.198 421 D C 1.885 178.167 176.300 -0.031 0.000 0.982 421 D CA 1.553 55.584 54.000 0.051 0.000 0.828 421 D CB -0.036 40.870 40.800 0.176 0.000 0.967 421 D HN 0.305 nan 8.370 nan 0.000 0.464 422 L N 0.850 121.924 121.223 -0.249 0.000 2.046 422 L HA -0.112 4.250 4.340 0.036 0.000 0.208 422 L C 2.352 179.133 176.870 -0.150 0.000 1.077 422 L CA 1.159 55.722 54.840 -0.461 0.000 0.747 422 L CB -0.925 40.653 42.059 -0.803 0.000 0.896 422 L HN 0.076 nan 8.230 nan 0.000 0.432 423 L N -0.749 120.434 121.223 -0.066 0.000 2.012 423 L HA -0.213 4.148 4.340 0.036 0.000 0.210 423 L C 2.389 179.207 176.870 -0.088 0.000 1.073 423 L CA 2.513 57.315 54.840 -0.064 0.000 0.748 423 L CB -1.156 40.768 42.059 -0.224 0.000 0.891 423 L HN 0.357 nan 8.230 nan 0.000 0.431 424 T N -0.301 114.205 114.554 -0.080 0.000 2.635 424 T HA -0.249 4.123 4.350 0.036 0.000 0.267 424 T C 1.849 176.519 174.700 -0.050 0.000 1.040 424 T CA 1.929 63.991 62.100 -0.064 0.000 1.156 424 T CB -0.222 68.622 68.868 -0.040 0.000 0.863 424 T HN 0.348 nan 8.240 nan 0.000 0.430 425 K N 0.501 120.882 120.400 -0.031 0.000 2.280 425 K HA 0.046 4.388 4.320 0.036 0.000 0.202 425 K C 2.181 178.780 176.600 -0.002 0.000 1.047 425 K CA 0.777 57.060 56.287 -0.007 0.000 0.942 425 K CB -0.225 32.290 32.500 0.025 0.000 0.739 425 K HN 0.328 nan 8.250 nan 0.000 0.457 426 L N 0.327 121.540 121.223 -0.016 0.000 2.127 426 L HA -0.038 4.324 4.340 0.036 0.000 0.203 426 L C 1.143 178.020 176.870 0.012 0.000 1.080 426 L CA 0.589 55.430 54.840 0.001 0.000 0.768 426 L CB 0.047 42.097 42.059 -0.015 0.000 0.924 426 L HN 0.086 nan 8.230 nan 0.000 0.444 427 L N 0.802 121.985 121.223 -0.066 0.000 2.796 427 L HA 0.157 4.519 4.340 0.036 0.000 0.235 427 L C -0.202 176.756 176.870 0.147 0.000 1.344 427 L CA -0.277 54.502 54.840 -0.101 0.000 1.245 427 L CB -0.179 41.671 42.059 -0.349 0.000 1.556 427 L HN 0.155 nan 8.230 nan 0.000 0.423 428 Q N -0.410 119.509 119.800 0.198 0.000 2.243 428 Q HA 0.262 4.624 4.340 0.036 0.000 0.252 428 Q C 0.598 176.678 176.000 0.134 0.000 0.909 428 Q CA -0.333 55.500 55.803 0.050 0.000 0.922 428 Q CB 1.085 29.812 28.738 -0.019 0.000 1.215 428 Q HN 0.200 nan 8.270 nan 0.000 0.427 429 F N 0.720 120.618 119.950 -0.087 0.000 2.120 429 F HA -0.138 4.410 4.527 0.036 0.000 0.300 429 F C 0.813 176.190 175.800 -0.706 0.000 1.095 429 F CA 1.124 58.860 58.000 -0.439 0.000 1.249 429 F CB -0.234 38.367 39.000 -0.665 0.000 0.995 429 F HN 0.529 nan 8.300 nan 0.000 0.480 430 E N -0.532 119.425 120.200 -0.405 0.000 2.146 430 E HA 0.373 4.745 4.350 0.036 0.000 0.282 430 E C 1.268 177.760 176.600 -0.180 0.000 0.989 430 E CA 0.144 56.305 56.400 -0.399 0.000 0.799 430 E CB 1.156 30.616 29.700 -0.400 0.000 1.088 430 E HN 0.169 nan 8.360 nan 0.000 0.397 431 G N 2.870 111.584 108.800 -0.143 0.000 2.505 431 G HA2 -0.406 3.576 3.960 0.036 0.000 0.220 431 G HA3 -0.406 3.576 3.960 0.036 0.000 0.220 431 G C 1.618 176.488 174.900 -0.050 0.000 1.145 431 G CA 1.213 46.275 45.100 -0.063 0.000 0.761 431 G HN 0.499 nan 8.290 nan 0.000 0.571 432 R N 0.337 120.797 120.500 -0.068 0.000 2.159 432 R HA 0.033 4.394 4.340 0.036 0.000 0.237 432 R C 1.922 178.198 176.300 -0.040 0.000 1.131 432 R CA 1.622 57.692 56.100 -0.050 0.000 0.982 432 R CB -1.287 28.983 30.300 -0.050 0.000 0.868 432 R HN 0.521 nan 8.270 nan 0.000 0.453 433 N N 0.095 118.766 118.700 -0.049 0.000 2.373 433 N HA 0.111 4.872 4.740 0.036 0.000 0.181 433 N C 0.098 175.600 175.510 -0.014 0.000 1.082 433 N CA 0.082 53.110 53.050 -0.036 0.000 0.885 433 N CB -0.060 38.392 38.487 -0.058 0.000 0.977 433 N HN 0.415 nan 8.380 nan 0.000 0.462 434 R N 1.267 121.767 120.500 0.001 0.000 2.449 434 R HA 0.133 4.495 4.340 0.036 0.000 0.296 434 R C 0.550 176.866 176.300 0.026 0.000 1.047 434 R CA -0.222 55.898 56.100 0.033 0.000 1.018 434 R CB 0.912 31.256 30.300 0.073 0.000 0.962 434 R HN 0.168 nan 8.270 nan 0.000 0.428 435 I N 2.362 122.952 120.570 0.033 0.000 2.932 435 I HA -0.130 4.061 4.170 0.036 0.000 0.295 435 I C 0.633 176.774 176.117 0.040 0.000 1.227 435 I CA 0.522 61.846 61.300 0.041 0.000 1.429 435 I CB 0.669 38.702 38.000 0.055 0.000 1.339 435 I HN 0.744 nan 8.210 nan 0.000 0.589 436 S N 5.729 121.452 115.700 0.039 0.000 2.614 436 S HA 0.387 4.878 4.470 0.036 0.000 0.265 436 S C 1.022 175.656 174.600 0.056 0.000 1.303 436 S CA -0.214 58.008 58.200 0.037 0.000 1.000 436 S CB 1.602 64.820 63.200 0.029 0.000 0.935 436 S HN 0.827 nan 8.310 nan 0.000 0.551 437 A N 0.749 123.616 122.820 0.078 0.000 1.969 437 A HA -0.037 4.305 4.320 0.036 0.000 0.218 437 A C 2.112 179.701 177.584 0.008 0.000 1.169 437 A CA 1.530 53.601 52.037 0.056 0.000 0.635 437 A CB -1.049 18.014 19.000 0.106 0.000 0.810 437 A HN 0.966 nan 8.150 nan 0.000 0.445 438 E N -0.158 120.062 120.200 0.033 0.000 2.031 438 E HA -0.195 4.177 4.350 0.036 0.000 0.193 438 E C 1.442 178.074 176.600 0.053 0.000 0.994 438 E CA 1.380 57.798 56.400 0.030 0.000 0.800 438 E CB -0.087 29.639 29.700 0.044 0.000 0.752 438 E HN 0.517 nan 8.360 nan 0.000 0.447 439 D N -0.024 120.417 120.400 0.068 0.000 2.144 439 D HA -0.117 4.545 4.640 0.036 0.000 0.200 439 D C 1.769 178.159 176.300 0.151 0.000 0.978 439 D CA 1.105 55.163 54.000 0.098 0.000 0.833 439 D CB -0.327 40.523 40.800 0.082 0.000 0.961 439 D HN 0.197 nan 8.370 nan 0.000 0.470 440 A N 0.648 123.546 122.820 0.129 0.000 1.986 440 A HA -0.194 4.148 4.320 0.036 0.000 0.220 440 A C 2.181 179.955 177.584 0.316 0.000 1.171 440 A CA 1.342 53.486 52.037 0.177 0.000 0.640 440 A CB -0.559 18.494 19.000 0.089 0.000 0.811 440 A HN 0.199 nan 8.150 nan 0.000 0.451 441 M N -1.137 118.553 119.600 0.149 0.000 2.419 441 M HA -0.065 4.436 4.480 0.036 0.000 0.264 441 M C 1.458 178.032 176.300 0.457 0.000 1.082 441 M CA 1.019 56.362 55.300 0.073 0.000 1.119 441 M CB 0.114 32.559 32.600 -0.257 0.000 1.398 441 M HN 0.223 nan 8.290 nan 0.000 0.453 442 K N -1.252 119.358 120.400 0.349 0.000 2.387 442 K HA 0.100 4.441 4.320 0.036 0.000 0.198 442 K C 0.182 176.942 176.600 0.268 0.000 1.022 442 K CA -0.072 56.367 56.287 0.252 0.000 1.128 442 K CB -0.832 31.730 32.500 0.103 0.000 0.853 442 K HN 0.389 nan 8.250 nan 0.000 0.523 443 H N 1.136 120.389 119.070 0.304 0.000 2.732 443 H HA 0.102 4.678 4.556 0.035 0.000 0.351 443 H C -2.054 173.421 175.328 0.245 0.000 1.090 443 H CA -1.731 54.461 56.048 0.240 0.000 1.431 443 H CB 1.703 31.600 29.762 0.226 0.000 1.447 443 H HN -0.116 nan 8.280 nan 0.000 0.582 444 P HA -0.162 nan 4.420 nan 0.000 0.223 444 P C 1.315 178.722 177.300 0.178 0.000 1.144 444 P CA 0.777 63.877 63.100 0.001 0.000 0.783 444 P CB -0.254 31.369 31.700 -0.128 0.000 0.771 445 F N -0.521 119.573 119.950 0.239 0.000 2.202 445 F HA -0.152 4.396 4.527 0.034 0.000 0.301 445 F C 1.356 177.061 175.800 -0.159 0.000 1.082 445 F CA 1.450 59.434 58.000 -0.026 0.000 1.313 445 F CB -0.483 38.364 39.000 -0.256 0.000 1.024 445 F HN -0.184 nan 8.300 nan 0.000 0.495 446 F N -0.936 119.108 119.950 0.158 0.000 2.765 446 F HA 0.118 4.670 4.527 0.041 0.000 0.302 446 F C 1.692 177.495 175.800 0.005 0.000 1.111 446 F CA -0.188 57.834 58.000 0.036 0.000 1.359 446 F CB -0.729 38.434 39.000 0.271 0.000 1.097 446 F HN -0.075 nan 8.300 nan 0.000 0.577 447 L N 0.676 121.994 121.223 0.158 0.000 2.021 447 L HA -0.307 4.055 4.340 0.036 0.000 0.215 447 L C 2.779 179.671 176.870 0.036 0.000 1.074 447 L CA 2.248 57.143 54.840 0.092 0.000 0.760 447 L CB -1.183 40.906 42.059 0.050 0.000 0.889 447 L HN 0.296 nan 8.230 nan 0.000 0.433 448 S N -1.410 114.284 115.700 -0.009 0.000 2.440 448 S HA -0.207 4.285 4.470 0.036 0.000 0.240 448 S C 1.964 176.547 174.600 -0.028 0.000 1.014 448 S CA 1.447 59.631 58.200 -0.028 0.000 0.980 448 S CB -0.816 62.355 63.200 -0.049 0.000 0.775 448 S HN 0.513 nan 8.310 nan 0.000 0.499 449 L N 0.986 122.182 121.223 -0.044 0.000 2.217 449 L HA 0.259 4.620 4.340 0.036 0.000 0.211 449 L C 1.640 178.439 176.870 -0.118 0.000 1.107 449 L CA 0.436 55.200 54.840 -0.125 0.000 0.783 449 L CB -1.537 40.349 42.059 -0.288 0.000 0.919 449 L HN 0.710 nan 8.230 nan 0.000 0.442 450 G N 0.180 108.957 108.800 -0.039 0.000 2.592 450 G HA2 -0.197 3.784 3.960 0.036 0.000 0.684 450 G HA3 -0.197 3.784 3.960 0.036 0.000 0.684 450 G C -0.017 174.924 174.900 0.069 0.000 1.291 450 G CA -0.251 44.846 45.100 -0.005 0.000 0.891 450 G HN 0.183 nan 8.290 nan 0.000 0.544 451 E N -0.354 119.894 120.200 0.081 0.000 2.318 451 E HA 0.052 4.424 4.350 0.036 0.000 0.193 451 E C 2.581 179.269 176.600 0.145 0.000 0.998 451 E CA 0.388 56.880 56.400 0.152 0.000 0.859 451 E CB 0.110 29.848 29.700 0.064 0.000 0.812 451 E HN 0.461 nan 8.360 nan 0.000 0.492 452 R N 0.504 121.029 120.500 0.042 0.000 2.189 452 R HA -0.090 4.271 4.340 0.036 0.000 0.223 452 R C 2.049 178.325 176.300 -0.039 0.000 1.092 452 R CA 0.877 56.979 56.100 0.003 0.000 0.989 452 R CB -0.289 29.998 30.300 -0.022 0.000 0.876 452 R HN 0.251 nan 8.270 nan 0.000 0.457 453 I N -2.810 117.684 120.570 -0.128 0.000 2.761 453 I HA -0.075 4.117 4.170 0.036 0.000 0.261 453 I C 1.220 177.220 176.117 -0.194 0.000 1.198 453 I CA 1.334 62.475 61.300 -0.265 0.000 1.482 453 I CB -0.341 37.298 38.000 -0.601 0.000 1.100 453 I HN -0.001 nan 8.210 nan 0.000 0.445 454 H N 1.220 120.314 119.070 0.041 0.000 2.512 454 H HA 0.193 4.767 4.556 0.031 0.000 0.279 454 H C 2.309 177.674 175.328 0.060 0.000 0.999 454 H CA 1.418 57.522 56.048 0.094 0.000 1.283 454 H CB 0.015 29.829 29.762 0.087 0.000 1.421 454 H HN 0.466 nan 8.280 nan 0.000 0.554 455 K N 1.059 121.533 120.400 0.124 0.000 2.393 455 K HA 0.218 4.560 4.320 0.036 0.000 0.193 455 K C 0.636 177.260 176.600 0.040 0.000 1.026 455 K CA 0.044 56.376 56.287 0.075 0.000 1.064 455 K CB -0.469 32.065 32.500 0.056 0.000 0.833 455 K HN 0.196 nan 8.250 nan 0.000 0.521 456 L N 2.171 123.407 121.223 0.021 0.000 2.453 456 L HA 0.184 4.545 4.340 0.036 0.000 0.272 456 L C -2.086 174.780 176.870 -0.007 0.000 1.182 456 L CA -1.883 52.954 54.840 -0.006 0.000 0.858 456 L CB 0.783 42.825 42.059 -0.028 0.000 1.120 456 L HN 0.208 nan 8.230 nan 0.000 0.474 457 P HA 0.117 nan 4.420 nan 0.000 0.274 457 P C -0.043 177.189 177.300 -0.114 0.000 1.237 457 P CA -0.530 62.548 63.100 -0.036 0.000 0.793 457 P CB 0.580 32.261 31.700 -0.031 0.000 0.977 458 D N 0.133 120.445 120.400 -0.146 0.000 2.170 458 D HA -0.177 4.485 4.640 0.036 0.000 0.193 458 D C 1.532 177.441 176.300 -0.652 0.000 1.004 458 D CA 2.227 55.981 54.000 -0.410 0.000 0.860 458 D CB -0.885 39.785 40.800 -0.216 0.000 0.931 458 D HN 0.510 nan 8.370 nan 0.000 0.448 459 T N -2.074 112.279 114.554 -0.335 0.000 3.067 459 T HA -0.003 4.369 4.350 0.036 0.000 0.261 459 T C 1.134 175.732 174.700 -0.169 0.000 1.110 459 T CA 0.571 62.524 62.100 -0.244 0.000 1.113 459 T CB -0.444 68.341 68.868 -0.139 0.000 0.917 459 T HN 0.225 nan 8.240 nan 0.000 0.499 460 T N 0.707 115.172 114.554 -0.148 0.000 2.806 460 T HA 0.496 4.867 4.350 0.036 0.000 0.290 460 T C 0.164 174.819 174.700 -0.075 0.000 0.966 460 T CA -0.715 61.335 62.100 -0.083 0.000 1.060 460 T CB 1.438 70.275 68.868 -0.051 0.000 0.927 460 T HN 0.143 nan 8.240 nan 0.000 0.485 461 S N 2.216 117.906 115.700 -0.016 0.000 2.563 461 S HA 0.059 4.551 4.470 0.036 0.000 0.284 461 S C 1.604 176.211 174.600 0.012 0.000 1.331 461 S CA -0.348 57.879 58.200 0.045 0.000 1.047 461 S CB -0.490 62.783 63.200 0.122 0.000 0.859 461 S HN 0.794 nan 8.310 nan 0.000 0.514 462 I N 1.826 122.376 120.570 -0.033 0.000 2.546 462 I HA 0.043 4.235 4.170 0.036 0.000 0.255 462 I C 1.469 177.424 176.117 -0.270 0.000 1.163 462 I CA 1.264 62.443 61.300 -0.201 0.000 1.457 462 I CB -0.486 37.328 38.000 -0.310 0.000 1.092 462 I HN 0.575 nan 8.210 nan 0.000 0.434 463 F N 2.161 122.096 119.950 -0.024 0.000 2.333 463 F HA -0.017 4.532 4.527 0.036 0.000 0.300 463 F C 2.725 178.515 175.800 -0.017 0.000 1.083 463 F CA 1.048 59.038 58.000 -0.016 0.000 1.395 463 F CB -0.710 38.292 39.000 0.004 0.000 1.056 463 F HN 0.142 nan 8.300 nan 0.000 0.529 464 A N -0.082 122.795 122.820 0.096 0.000 2.032 464 A HA -0.140 4.201 4.320 0.036 0.000 0.221 464 A C 1.156 178.752 177.584 0.019 0.000 1.165 464 A CA 0.973 53.040 52.037 0.049 0.000 0.645 464 A CB -0.734 18.277 19.000 0.018 0.000 0.807 464 A HN 0.087 nan 8.150 nan 0.000 0.453 465 L N -0.811 120.402 121.223 -0.016 0.000 2.331 465 L HA 0.311 4.672 4.340 0.036 0.000 0.278 465 L C 1.867 178.731 176.870 -0.010 0.000 1.106 465 L CA 0.802 55.622 54.840 -0.033 0.000 0.824 465 L CB 0.307 42.316 42.059 -0.083 0.000 1.142 465 L HN 0.430 nan 8.230 nan 0.000 0.443 466 K N 3.687 124.085 120.400 -0.004 0.000 2.057 466 K HA -0.179 4.163 4.320 0.036 0.000 0.207 466 K C 1.557 178.156 176.600 -0.001 0.000 1.049 466 K CA 1.878 58.169 56.287 0.007 0.000 0.931 466 K CB -0.868 31.633 32.500 0.002 0.000 0.714 466 K HN 0.819 nan 8.250 nan 0.000 0.440 467 E N -0.450 119.736 120.200 -0.024 0.000 2.160 467 E HA -0.063 4.309 4.350 0.036 0.000 0.195 467 E C 0.141 176.716 176.600 -0.040 0.000 0.991 467 E CA 0.671 57.048 56.400 -0.037 0.000 0.810 467 E CB -0.438 29.230 29.700 -0.053 0.000 0.742 467 E HN 0.531 nan 8.360 nan 0.000 0.466 468 I N 2.354 122.886 120.570 -0.063 0.000 2.304 468 I HA 0.108 4.299 4.170 0.036 0.000 0.291 468 I C -0.547 175.584 176.117 0.023 0.000 1.018 468 I CA 0.017 61.254 61.300 -0.105 0.000 1.260 468 I CB 0.999 38.814 38.000 -0.307 0.000 1.390 468 I HN 0.063 nan 8.210 nan 0.000 0.475 469 Q N 5.721 125.610 119.800 0.148 0.000 2.386 469 Q HA 0.490 4.852 4.340 0.036 0.000 0.274 469 Q C -1.288 174.940 176.000 0.380 0.000 1.011 469 Q CA -1.174 54.822 55.803 0.322 0.000 0.867 469 Q CB 2.030 30.893 28.738 0.209 0.000 1.409 469 Q HN 0.384 nan 8.270 nan 0.000 0.395 470 L N 2.061 123.561 121.223 0.461 0.000 2.499 470 L HA 0.096 4.457 4.340 0.036 0.000 0.273 470 L C -0.463 176.517 176.870 0.183 0.000 1.195 470 L CA 0.778 55.794 54.840 0.295 0.000 0.882 470 L CB 0.572 42.712 42.059 0.135 0.000 1.133 470 L HN 0.545 nan 8.230 nan 0.000 0.483 471 Q N 4.013 123.918 119.800 0.175 0.000 2.235 471 Q HA 0.343 4.704 4.340 0.036 0.000 0.250 471 Q C -0.113 175.942 176.000 0.091 0.000 0.909 471 Q CA -0.248 55.625 55.803 0.117 0.000 0.910 471 Q CB 1.150 29.963 28.738 0.125 0.000 1.223 471 Q HN 0.672 nan 8.270 nan 0.000 0.432 472 K N 2.049 122.486 120.400 0.062 0.000 2.412 472 K HA 0.089 4.431 4.320 0.036 0.000 0.281 472 K C 0.224 176.854 176.600 0.051 0.000 1.027 472 K CA -0.131 56.188 56.287 0.052 0.000 0.989 472 K CB 0.114 32.632 32.500 0.030 0.000 0.935 472 K HN 0.514 nan 8.250 nan 0.000 0.475 473 E N 0.000 120.230 120.200 0.051 0.000 2.725 473 E HA 0.000 4.372 4.350 0.036 0.000 0.291 473 E CA 0.000 56.424 56.400 0.040 0.000 0.976 473 E CB 0.000 29.708 29.700 0.014 0.000 0.812 473 E HN 0.000 nan 8.360 nan 0.000 0.440