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 1mkd_1_B DATA FIRST_RESID 183 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFPQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIPQS 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 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.695 174.700 -0.008 0.000 1.109 183 T CA 0.000 62.096 62.100 -0.008 0.000 1.349 183 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 184 E N 2.769 122.963 120.200 -0.009 0.000 2.004 184 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 184 E C 1.879 178.472 176.600 -0.011 0.000 0.985 184 E CA 2.173 58.566 56.400 -0.010 0.000 0.832 184 E CB -0.170 29.523 29.700 -0.012 0.000 0.787 184 E HN 0.618 nan 8.360 nan 0.000 0.466 185 Q N 0.551 120.342 119.800 -0.014 0.000 2.472 185 Q HA 0.090 4.430 4.340 -0.000 0.000 0.208 185 Q C 1.541 177.532 176.000 -0.014 0.000 0.958 185 Q CA 1.059 56.852 55.803 -0.016 0.000 0.932 185 Q CB -0.261 28.465 28.738 -0.021 0.000 1.007 185 Q HN 0.477 nan 8.270 nan 0.000 0.508 186 E N 0.876 121.069 120.200 -0.012 0.000 2.338 186 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 186 E C 0.763 177.360 176.600 -0.005 0.000 1.007 186 E CA 0.898 57.293 56.400 -0.009 0.000 0.849 186 E CB 0.094 29.788 29.700 -0.009 0.000 0.774 186 E HN 0.474 nan 8.360 nan 0.000 0.506 187 D N -0.167 120.230 120.400 -0.006 0.000 2.183 187 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 187 D C 2.045 178.343 176.300 -0.004 0.000 0.962 187 D CA 0.650 54.649 54.000 -0.003 0.000 0.849 187 D CB 0.157 40.956 40.800 -0.003 0.000 0.978 187 D HN 0.063 nan 8.370 nan 0.000 0.488 188 V N 1.693 121.601 119.914 -0.009 0.000 2.358 188 V HA -0.202 3.917 4.120 -0.000 0.000 0.246 188 V C 2.589 178.677 176.094 -0.010 0.000 1.047 188 V CA 0.985 63.278 62.300 -0.012 0.000 1.035 188 V CB -0.546 31.264 31.823 -0.021 0.000 0.658 188 V HN 0.090 nan 8.190 nan 0.000 0.452 189 L N 1.110 122.326 121.223 -0.010 0.000 1.989 189 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 189 L C 2.483 179.355 176.870 0.002 0.000 1.071 189 L CA 2.421 57.257 54.840 -0.007 0.000 0.749 189 L CB -0.738 41.316 42.059 -0.008 0.000 0.890 189 L HN 0.214 nan 8.230 nan 0.000 0.431 190 A N -0.792 122.031 122.820 0.006 0.000 2.019 190 A HA -0.253 4.066 4.320 -0.000 0.000 0.219 190 A C 2.443 180.036 177.584 0.014 0.000 1.164 190 A CA 1.937 53.982 52.037 0.013 0.000 0.644 190 A CB -0.650 18.358 19.000 0.014 0.000 0.805 190 A HN 0.553 nan 8.150 nan 0.000 0.449 191 K N -0.581 119.824 120.400 0.009 0.000 2.167 191 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 191 K C 1.621 178.230 176.600 0.014 0.000 1.052 191 K CA 1.123 57.416 56.287 0.011 0.000 0.956 191 K CB -0.053 32.450 32.500 0.005 0.000 0.735 191 K HN 0.370 nan 8.250 nan 0.000 0.451 192 E N 1.099 121.305 120.200 0.010 0.000 2.072 192 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 192 E C 1.997 178.611 176.600 0.023 0.000 0.985 192 E CA 0.824 57.233 56.400 0.016 0.000 0.801 192 E CB -0.163 29.542 29.700 0.009 0.000 0.750 192 E HN 0.354 nan 8.360 nan 0.000 0.452 193 L N 1.242 122.477 121.223 0.019 0.000 2.549 193 L HA -0.131 4.209 4.340 -0.000 0.000 0.230 193 L C 1.931 178.819 176.870 0.030 0.000 1.162 193 L CA 0.652 55.505 54.840 0.022 0.000 0.834 193 L CB -0.361 41.711 42.059 0.021 0.000 0.947 193 L HN 0.093 nan 8.230 nan 0.000 0.452 194 E N -0.170 120.049 120.200 0.031 0.000 2.347 194 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 194 E C 0.526 177.154 176.600 0.047 0.000 1.008 194 E CA 0.555 56.976 56.400 0.036 0.000 0.852 194 E CB 0.083 29.801 29.700 0.031 0.000 0.783 194 E HN 0.505 nan 8.360 nan 0.000 0.505 195 D N 0.694 121.122 120.400 0.047 0.000 2.395 195 D HA -0.010 4.629 4.640 -0.000 0.000 0.226 195 D C 1.416 177.759 176.300 0.072 0.000 1.146 195 D CA 0.045 54.081 54.000 0.059 0.000 0.830 195 D CB 0.837 41.669 40.800 0.053 0.000 0.958 195 D HN -0.020 nan 8.370 nan 0.000 0.501 196 V N 1.293 121.252 119.914 0.075 0.000 2.568 196 V HA -0.221 3.898 4.120 -0.000 0.000 0.253 196 V C 1.183 177.399 176.094 0.203 0.000 1.072 196 V CA 1.617 63.975 62.300 0.097 0.000 1.084 196 V CB -0.154 31.701 31.823 0.054 0.000 0.676 196 V HN 0.170 nan 8.190 nan 0.000 0.469 197 N N -0.093 118.717 118.700 0.184 0.000 2.336 197 N HA 0.102 4.842 4.740 -0.000 0.000 0.189 197 N C 0.265 175.858 175.510 0.138 0.000 1.113 197 N CA 0.264 53.420 53.050 0.177 0.000 0.858 197 N CB 0.178 38.744 38.487 0.132 0.000 0.970 197 N HN 0.559 nan 8.380 nan 0.000 0.471 198 K N -0.290 120.192 120.400 0.137 0.000 2.130 198 K HA 0.109 4.429 4.320 -0.000 0.000 0.268 198 K C 0.519 177.242 176.600 0.206 0.000 0.983 198 K CA -0.775 55.602 56.287 0.152 0.000 0.893 198 K CB 1.833 34.399 32.500 0.109 0.000 1.066 198 K HN 0.033 nan 8.250 nan 0.000 0.450 199 W N 2.690 123.990 121.300 0.000 0.000 2.311 199 W HA -0.161 4.499 4.660 -0.000 0.000 0.326 199 W C 1.132 177.640 176.519 -0.018 0.000 1.239 199 W CA 1.914 59.250 57.345 -0.016 0.000 1.258 199 W CB -0.022 29.414 29.460 -0.040 0.000 1.165 199 W HN 0.814 nan 8.180 nan 0.000 0.466 200 G N 1.565 110.395 108.800 0.051 0.000 3.318 200 G HA2 0.077 4.037 3.960 -0.000 0.000 0.230 200 G HA3 0.077 4.037 3.960 -0.000 0.000 0.230 200 G C -0.023 174.828 174.900 -0.083 0.000 1.317 200 G CA -0.474 44.574 45.100 -0.087 0.000 1.197 200 G HN 0.134 nan 8.290 nan 0.000 0.514 201 L N 0.784 121.959 121.223 -0.080 0.000 2.628 201 L HA -0.045 4.295 4.340 -0.000 0.000 0.292 201 L C 0.450 177.285 176.870 -0.058 0.000 1.250 201 L CA 0.035 54.852 54.840 -0.039 0.000 0.892 201 L CB 0.183 42.215 42.059 -0.046 0.000 1.138 201 L HN 0.261 nan 8.230 nan 0.000 0.502 202 H N 5.241 124.287 119.070 -0.041 0.000 2.982 202 H HA 0.072 4.628 4.556 -0.000 0.000 0.261 202 H C 0.904 176.187 175.328 -0.075 0.000 1.603 202 H CA 0.509 56.535 56.048 -0.036 0.000 1.398 202 H CB 0.759 30.520 29.762 -0.003 0.000 1.693 202 H HN 0.733 nan 8.280 nan 0.000 0.535 203 V N 5.309 125.176 119.914 -0.077 0.000 2.490 203 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 203 V C 1.436 177.457 176.094 -0.121 0.000 1.061 203 V CA 1.642 63.848 62.300 -0.157 0.000 1.064 203 V CB -0.592 31.044 31.823 -0.313 0.000 0.670 203 V HN 0.477 nan 8.190 nan 0.000 0.461 204 F N 0.520 120.529 119.950 0.099 0.000 2.171 204 F HA -0.051 4.476 4.527 -0.000 0.000 0.300 204 F C 2.605 178.419 175.800 0.022 0.000 1.090 204 F CA 2.089 60.109 58.000 0.033 0.000 1.293 204 F CB -0.615 38.408 39.000 0.039 0.000 1.013 204 F HN 0.070 nan 8.300 nan 0.000 0.486 205 R N 0.621 121.243 120.500 0.202 0.000 2.066 205 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 205 R C 2.255 178.548 176.300 -0.012 0.000 1.131 205 R CA 1.331 57.389 56.100 -0.070 0.000 0.955 205 R CB -0.455 29.673 30.300 -0.288 0.000 0.851 205 R HN 0.238 nan 8.270 nan 0.000 0.432 206 I N 0.721 121.302 120.570 0.018 0.000 2.335 206 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 206 I C 2.433 178.541 176.117 -0.016 0.000 1.129 206 I CA 1.189 62.486 61.300 -0.005 0.000 1.402 206 I CB -0.389 37.606 38.000 -0.009 0.000 1.069 206 I HN 0.310 nan 8.210 nan 0.000 0.424 207 A N 0.618 123.432 122.820 -0.009 0.000 1.902 207 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 207 A C 2.225 179.804 177.584 -0.008 0.000 1.181 207 A CA 1.671 53.699 52.037 -0.015 0.000 0.623 207 A CB -0.465 18.536 19.000 0.002 0.000 0.818 207 A HN 0.445 nan 8.150 nan 0.000 0.443 208 E N -0.073 120.125 120.200 -0.002 0.000 2.016 208 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 208 E C 1.829 178.416 176.600 -0.022 0.000 0.985 208 E CA 1.034 57.425 56.400 -0.014 0.000 0.802 208 E CB -0.341 29.345 29.700 -0.024 0.000 0.762 208 E HN 0.578 nan 8.360 nan 0.000 0.448 209 L N 1.302 122.510 121.223 -0.026 0.000 2.450 209 L HA -0.134 4.206 4.340 -0.000 0.000 0.225 209 L C 2.111 178.968 176.870 -0.022 0.000 1.145 209 L CA 0.958 55.783 54.840 -0.026 0.000 0.801 209 L CB -0.424 41.618 42.059 -0.027 0.000 0.924 209 L HN 0.160 nan 8.230 nan 0.000 0.447 210 S N -1.548 114.139 115.700 -0.022 0.000 2.578 210 S HA 0.286 4.756 4.470 -0.000 0.000 0.231 210 S C 1.256 175.841 174.600 -0.024 0.000 0.994 210 S CA 0.155 58.341 58.200 -0.024 0.000 0.956 210 S CB 0.712 63.896 63.200 -0.026 0.000 0.870 210 S HN 0.428 nan 8.310 nan 0.000 0.494 211 G N 2.224 111.011 108.800 -0.021 0.000 2.295 211 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.287 211 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.287 211 G C 0.188 175.077 174.900 -0.019 0.000 1.055 211 G CA 0.151 45.239 45.100 -0.020 0.000 0.922 211 G HN 1.163 nan 8.290 nan 0.000 0.503 212 N N -1.511 117.178 118.700 -0.019 0.000 2.771 212 N HA -0.181 4.558 4.740 -0.000 0.000 0.249 212 N C 0.698 176.192 175.510 -0.027 0.000 1.069 212 N CA 1.422 54.461 53.050 -0.018 0.000 0.688 212 N CB -0.339 38.142 38.487 -0.009 0.000 0.928 212 N HN 0.636 nan 8.380 nan 0.000 0.551 213 R N -0.280 120.199 120.500 -0.035 0.000 2.688 213 R HA 0.229 4.568 4.340 -0.000 0.000 0.396 213 R C -1.854 174.415 176.300 -0.052 0.000 1.081 213 R CA -0.681 55.393 56.100 -0.042 0.000 1.093 213 R CB 0.669 30.945 30.300 -0.039 0.000 1.338 213 R HN 0.349 nan 8.270 nan 0.000 0.613 214 P HA -0.169 nan 4.420 nan 0.000 0.217 214 P C 1.407 178.655 177.300 -0.086 0.000 1.150 214 P CA 0.685 63.740 63.100 -0.075 0.000 0.832 214 P CB 0.435 32.076 31.700 -0.098 0.000 0.787 215 L N 0.214 121.370 121.223 -0.111 0.000 1.994 215 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 215 L C 2.363 179.194 176.870 -0.065 0.000 1.071 215 L CA 2.369 57.140 54.840 -0.115 0.000 0.745 215 L CB -1.761 40.198 42.059 -0.166 0.000 0.892 215 L HN -0.076 nan 8.230 nan 0.000 0.431 216 T N -0.977 113.542 114.554 -0.057 0.000 2.652 216 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 216 T C 1.967 176.660 174.700 -0.011 0.000 1.039 216 T CA 1.781 63.856 62.100 -0.042 0.000 1.153 216 T CB -0.501 68.335 68.868 -0.053 0.000 0.863 216 T HN 0.195 nan 8.240 nan 0.000 0.428 217 V N 1.451 121.356 119.914 -0.016 0.000 2.233 217 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 217 V C 2.434 178.552 176.094 0.040 0.000 1.050 217 V CA 1.686 63.994 62.300 0.015 0.000 1.010 217 V CB -0.636 31.183 31.823 -0.007 0.000 0.637 217 V HN 0.473 nan 8.190 nan 0.000 0.444 218 I N -1.079 119.491 120.570 -0.001 0.000 2.226 218 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 218 I C 2.604 178.725 176.117 0.008 0.000 1.100 218 I CA 1.345 62.638 61.300 -0.012 0.000 1.374 218 I CB -0.364 37.608 38.000 -0.046 0.000 1.057 218 I HN 0.277 nan 8.210 nan 0.000 0.413 219 M N -0.163 119.450 119.600 0.021 0.000 2.086 219 M HA -0.260 4.220 4.480 -0.000 0.000 0.261 219 M C 2.478 178.828 176.300 0.082 0.000 1.067 219 M CA 1.844 57.182 55.300 0.063 0.000 1.116 219 M CB -1.495 31.102 32.600 -0.006 0.000 1.348 219 M HN 0.379 nan 8.290 nan 0.000 0.407 220 H N 0.220 119.259 119.070 -0.053 0.000 2.319 220 H HA -0.137 4.418 4.556 -0.000 0.000 0.299 220 H C 1.683 177.045 175.328 0.056 0.000 1.092 220 H CA 2.517 58.544 56.048 -0.036 0.000 1.302 220 H CB 0.089 29.821 29.762 -0.050 0.000 1.373 220 H HN 0.436 nan 8.280 nan 0.000 0.497 221 T N -0.529 114.015 114.554 -0.016 0.000 2.833 221 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 221 T C 2.304 176.958 174.700 -0.077 0.000 1.054 221 T CA 1.311 63.374 62.100 -0.062 0.000 1.135 221 T CB -0.425 68.445 68.868 0.003 0.000 0.869 221 T HN 0.301 nan 8.240 nan 0.000 0.466 222 I N -0.472 120.063 120.570 -0.058 0.000 2.353 222 I HA 0.012 4.182 4.170 -0.000 0.000 0.248 222 I C 2.084 178.197 176.117 -0.008 0.000 1.119 222 I CA 0.988 62.189 61.300 -0.165 0.000 1.417 222 I CB -0.329 37.511 38.000 -0.267 0.000 1.078 222 I HN 0.088 nan 8.210 nan 0.000 0.421 223 F N 1.102 120.977 119.950 -0.126 0.000 2.186 223 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 223 F C 2.707 178.450 175.800 -0.095 0.000 1.090 223 F CA 1.232 59.191 58.000 -0.068 0.000 1.307 223 F CB -0.539 38.430 39.000 -0.052 0.000 1.019 223 F HN 0.063 nan 8.300 nan 0.000 0.489 224 Q N 0.137 119.931 119.800 -0.010 0.000 1.993 224 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 224 Q C 2.239 178.228 176.000 -0.018 0.000 0.984 224 Q CA 1.749 57.514 55.803 -0.063 0.000 0.837 224 Q CB -0.867 27.782 28.738 -0.149 0.000 0.902 224 Q HN 0.377 nan 8.270 nan 0.000 0.423 225 E N 0.978 121.166 120.200 -0.020 0.000 2.114 225 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 225 E C 1.476 178.099 176.600 0.037 0.000 1.008 225 E CA 1.495 57.904 56.400 0.016 0.000 0.810 225 E CB -0.016 29.694 29.700 0.017 0.000 0.739 225 E HN 0.179 nan 8.360 nan 0.000 0.456 226 R N -0.314 120.197 120.500 0.018 0.000 2.317 226 R HA 0.061 4.400 4.340 -0.000 0.000 0.208 226 R C 0.099 176.393 176.300 -0.011 0.000 0.914 226 R CA 0.636 56.746 56.100 0.016 0.000 1.060 226 R CB 0.152 30.450 30.300 -0.004 0.000 1.015 226 R HN 0.150 nan 8.270 nan 0.000 0.498 227 D N 0.093 120.489 120.400 -0.006 0.000 2.837 227 D HA -0.198 4.442 4.640 -0.000 0.000 0.230 227 D C 0.464 176.757 176.300 -0.012 0.000 1.152 227 D CA 0.475 54.473 54.000 -0.005 0.000 0.736 227 D CB -0.931 39.860 40.800 -0.014 0.000 1.084 227 D HN 0.266 nan 8.370 nan 0.000 0.429 228 L N -0.522 120.695 121.223 -0.010 0.000 2.141 228 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 228 L C 2.575 179.559 176.870 0.189 0.000 1.094 228 L CA 0.665 55.529 54.840 0.041 0.000 0.763 228 L CB -0.309 41.610 42.059 -0.233 0.000 0.908 228 L HN 0.279 nan 8.230 nan 0.000 0.437 229 L N -0.004 121.345 121.223 0.210 0.000 2.012 229 L HA -0.282 4.057 4.340 -0.000 0.000 0.210 229 L C 2.745 179.689 176.870 0.124 0.000 1.073 229 L CA 1.600 56.568 54.840 0.213 0.000 0.748 229 L CB -0.450 41.707 42.059 0.164 0.000 0.891 229 L HN 0.253 nan 8.230 nan 0.000 0.431 230 K N -0.475 119.959 120.400 0.057 0.000 1.984 230 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 230 K C 2.032 178.605 176.600 -0.046 0.000 1.046 230 K CA 1.871 58.164 56.287 0.010 0.000 0.934 230 K CB -0.126 32.368 32.500 -0.009 0.000 0.717 230 K HN 0.174 nan 8.250 nan 0.000 0.438 231 T N 0.388 114.859 114.554 -0.139 0.000 2.760 231 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 231 T C 0.903 175.280 174.700 -0.538 0.000 1.047 231 T CA 1.467 63.335 62.100 -0.386 0.000 1.139 231 T CB -0.183 68.330 68.868 -0.592 0.000 0.855 231 T HN 0.179 nan 8.240 nan 0.000 0.471 232 F N 0.286 120.265 119.950 0.048 0.000 2.698 232 F HA 0.382 4.909 4.527 -0.000 0.000 0.304 232 F C 0.338 176.175 175.800 0.062 0.000 1.108 232 F CA -0.891 57.148 58.000 0.064 0.000 1.263 232 F CB 0.279 39.337 39.000 0.098 0.000 1.013 232 F HN -0.240 nan 8.300 nan 0.000 0.532 233 K N 1.294 121.786 120.400 0.152 0.000 3.451 233 K HA -0.198 4.122 4.320 -0.000 0.000 0.273 233 K C -0.479 176.193 176.600 0.120 0.000 0.944 233 K CA 0.568 56.921 56.287 0.111 0.000 0.734 233 K CB -2.115 30.437 32.500 0.086 0.000 1.437 233 K HN 0.423 nan 8.250 nan 0.000 0.454 234 I N 1.409 122.063 120.570 0.140 0.000 2.325 234 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 234 I C -1.828 174.329 176.117 0.068 0.000 1.019 234 I CA -2.351 59.008 61.300 0.099 0.000 1.302 234 I CB 0.919 39.002 38.000 0.138 0.000 1.401 234 I HN -0.134 nan 8.210 nan 0.000 0.485 235 P HA 0.031 nan 4.420 nan 0.000 0.265 235 P C 1.091 178.409 177.300 0.031 0.000 1.222 235 P CA -0.091 63.028 63.100 0.031 0.000 0.767 235 P CB 0.789 32.499 31.700 0.017 0.000 0.801 236 V N 4.039 123.984 119.914 0.051 0.000 2.317 236 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 236 V C 2.023 178.131 176.094 0.024 0.000 1.065 236 V CA 2.467 64.807 62.300 0.065 0.000 1.049 236 V CB -1.043 30.836 31.823 0.092 0.000 0.651 236 V HN 0.646 nan 8.190 nan 0.000 0.450 237 D N -0.768 119.639 120.400 0.011 0.000 2.144 237 D HA -0.192 4.447 4.640 -0.000 0.000 0.199 237 D C 1.920 178.218 176.300 -0.003 0.000 0.984 237 D CA 1.852 55.850 54.000 -0.004 0.000 0.834 237 D CB -0.486 40.315 40.800 0.001 0.000 0.955 237 D HN 0.443 nan 8.370 nan 0.000 0.465 238 T N 1.514 116.068 114.554 -0.001 0.000 2.737 238 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 238 T C 2.041 176.737 174.700 -0.007 0.000 1.038 238 T CA 0.305 62.402 62.100 -0.005 0.000 1.144 238 T CB -0.315 68.539 68.868 -0.023 0.000 0.866 238 T HN 0.134 nan 8.240 nan 0.000 0.434 239 L N 0.245 121.448 121.223 -0.033 0.000 1.989 239 L HA -0.137 4.202 4.340 -0.000 0.000 0.211 239 L C 2.297 179.153 176.870 -0.022 0.000 1.071 239 L CA 1.633 56.432 54.840 -0.068 0.000 0.749 239 L CB -0.338 41.661 42.059 -0.099 0.000 0.890 239 L HN 0.229 nan 8.230 nan 0.000 0.431 240 I N -0.376 120.175 120.570 -0.032 0.000 2.286 240 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 240 I C 2.480 178.582 176.117 -0.026 0.000 1.115 240 I CA 1.496 62.763 61.300 -0.054 0.000 1.392 240 I CB -0.737 37.203 38.000 -0.101 0.000 1.065 240 I HN 0.208 nan 8.210 nan 0.000 0.418 241 T N -0.598 113.956 114.554 -0.000 0.000 2.746 241 T HA -0.249 4.100 4.350 -0.000 0.000 0.267 241 T C 1.835 176.554 174.700 0.031 0.000 1.039 241 T CA 1.703 63.812 62.100 0.014 0.000 1.142 241 T CB -0.482 68.403 68.868 0.029 0.000 0.866 241 T HN 0.337 nan 8.240 nan 0.000 0.444 242 Y N 1.747 122.019 120.300 -0.047 0.000 2.133 242 Y HA -0.017 4.533 4.550 -0.000 0.000 0.287 242 Y C 2.067 177.955 175.900 -0.020 0.000 1.134 242 Y CA 1.012 59.090 58.100 -0.036 0.000 1.133 242 Y CB -0.603 37.816 38.460 -0.068 0.000 0.987 242 Y HN 0.085 nan 8.280 nan 0.000 0.502 243 L N -0.652 120.537 121.223 -0.056 0.000 2.043 243 L HA -0.333 4.007 4.340 -0.000 0.000 0.212 243 L C 2.523 179.314 176.870 -0.131 0.000 1.075 243 L CA 1.477 56.251 54.840 -0.110 0.000 0.752 243 L CB -0.638 41.393 42.059 -0.047 0.000 0.891 243 L HN 0.344 nan 8.230 nan 0.000 0.432 244 M N -0.725 118.820 119.600 -0.092 0.000 2.080 244 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 244 M C 2.401 178.670 176.300 -0.053 0.000 1.068 244 M CA 2.099 57.364 55.300 -0.060 0.000 1.109 244 M CB -1.485 31.090 32.600 -0.041 0.000 1.342 244 M HN 0.278 nan 8.290 nan 0.000 0.405 245 T N 1.447 115.948 114.554 -0.088 0.000 2.708 245 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 245 T C 1.864 176.557 174.700 -0.011 0.000 1.037 245 T CA 1.279 63.362 62.100 -0.029 0.000 1.146 245 T CB -0.534 68.284 68.868 -0.084 0.000 0.865 245 T HN 0.229 nan 8.240 nan 0.000 0.435 246 L N 1.492 122.542 121.223 -0.288 0.000 1.989 246 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 246 L C 2.493 179.409 176.870 0.076 0.000 1.071 246 L CA 2.104 56.799 54.840 -0.241 0.000 0.749 246 L CB -0.771 41.029 42.059 -0.432 0.000 0.890 246 L HN 0.281 nan 8.230 nan 0.000 0.431 247 E N -0.892 119.346 120.200 0.065 0.000 2.118 247 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 247 E C 1.752 178.460 176.600 0.180 0.000 0.992 247 E CA 1.541 58.030 56.400 0.148 0.000 0.804 247 E CB -0.107 29.604 29.700 0.017 0.000 0.741 247 E HN 0.566 nan 8.360 nan 0.000 0.458 248 D N -0.523 119.946 120.400 0.116 0.000 2.218 248 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 248 D C 1.089 177.406 176.300 0.030 0.000 0.976 248 D CA 0.991 55.028 54.000 0.060 0.000 0.853 248 D CB -0.180 40.628 40.800 0.012 0.000 0.939 248 D HN 0.386 nan 8.370 nan 0.000 0.481 249 H N -1.607 117.487 119.070 0.040 0.000 2.543 249 H HA 0.095 4.650 4.556 -0.000 0.000 0.269 249 H C -0.369 174.974 175.328 0.024 0.000 1.005 249 H CA 0.099 56.159 56.048 0.020 0.000 1.146 249 H CB -0.257 29.462 29.762 -0.072 0.000 1.353 249 H HN 0.123 nan 8.280 nan 0.000 0.595 250 Y N 0.875 121.265 120.300 0.150 0.000 2.326 250 Y HA 0.128 4.677 4.550 -0.000 0.000 0.337 250 Y C 0.490 176.518 175.900 0.214 0.000 1.023 250 Y CA -0.628 57.548 58.100 0.128 0.000 1.143 250 Y CB 0.365 38.849 38.460 0.041 0.000 1.183 250 Y HN 0.265 nan 8.280 nan 0.000 0.485 251 H N 2.285 121.460 119.070 0.174 0.000 3.004 251 H HA 0.080 4.635 4.556 -0.000 0.000 0.316 251 H C 0.570 175.964 175.328 0.110 0.000 1.014 251 H CA 0.056 56.175 56.048 0.118 0.000 1.454 251 H CB 1.158 30.992 29.762 0.120 0.000 1.472 251 H HN 0.963 nan 8.280 nan 0.000 0.571 252 A N 3.356 126.280 122.820 0.173 0.000 1.970 252 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 252 A C 1.650 179.294 177.584 0.100 0.000 1.170 252 A CA 1.150 53.252 52.037 0.108 0.000 0.645 252 A CB -0.054 18.980 19.000 0.056 0.000 0.816 252 A HN 0.845 nan 8.150 nan 0.000 0.447 253 D N -0.369 120.095 120.400 0.107 0.000 2.324 253 D HA 0.096 4.736 4.640 -0.000 0.000 0.235 253 D C -0.148 176.224 176.300 0.121 0.000 1.095 253 D CA 0.059 54.114 54.000 0.091 0.000 0.871 253 D CB -0.368 40.471 40.800 0.066 0.000 0.906 253 D HN 0.097 nan 8.370 nan 0.000 0.522 254 V N 1.169 121.176 119.914 0.154 0.000 2.347 254 V HA 0.452 4.572 4.120 -0.000 0.000 0.280 254 V C 1.457 177.618 176.094 0.111 0.000 1.021 254 V CA -0.378 62.012 62.300 0.150 0.000 0.847 254 V CB 0.968 32.906 31.823 0.191 0.000 0.990 254 V HN 0.199 nan 8.190 nan 0.000 0.444 255 A N 4.265 127.139 122.820 0.089 0.000 1.908 255 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 255 A C 1.779 179.423 177.584 0.099 0.000 1.181 255 A CA 2.219 54.299 52.037 0.073 0.000 0.627 255 A CB -0.347 18.678 19.000 0.043 0.000 0.818 255 A HN 0.910 nan 8.150 nan 0.000 0.445 256 Y N -1.217 119.033 120.300 -0.083 0.000 2.447 256 Y HA 0.205 4.755 4.550 -0.000 0.000 0.286 256 Y C 0.687 176.400 175.900 -0.312 0.000 1.153 256 Y CA 0.379 58.362 58.100 -0.195 0.000 1.241 256 Y CB 0.218 38.402 38.460 -0.461 0.000 1.284 256 Y HN 0.359 nan 8.280 nan 0.000 0.520 257 H N 2.233 121.292 119.070 -0.018 0.000 3.195 257 H HA 0.186 4.741 4.556 -0.000 0.000 0.241 257 H C -0.803 174.536 175.328 0.017 0.000 1.823 257 H CA 0.101 56.054 56.048 -0.158 0.000 1.466 257 H CB -0.964 28.448 29.762 -0.584 0.000 1.819 257 H HN 0.409 nan 8.280 nan 0.000 0.575 258 N N -0.642 118.111 118.700 0.088 0.000 3.343 258 N HA 0.048 4.788 4.740 -0.000 0.000 0.330 258 N C 0.904 176.285 175.510 -0.215 0.000 1.560 258 N CA -0.968 52.161 53.050 0.131 0.000 0.752 258 N CB 0.362 38.904 38.487 0.091 0.000 1.863 258 N HN 0.146 nan 8.380 nan 0.000 0.636 259 N N 0.138 118.660 118.700 -0.296 0.000 2.364 259 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 259 N C 1.073 176.369 175.510 -0.357 0.000 1.022 259 N CA 1.200 53.911 53.050 -0.565 0.000 0.883 259 N CB -0.393 37.933 38.487 -0.268 0.000 0.965 259 N HN 0.670 nan 8.380 nan 0.000 0.438 260 I N 0.373 120.837 120.570 -0.175 0.000 2.286 260 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 260 I C 2.646 178.725 176.117 -0.064 0.000 1.104 260 I CA 1.179 62.411 61.300 -0.114 0.000 1.397 260 I CB -0.555 37.406 38.000 -0.066 0.000 1.072 260 I HN 0.146 nan 8.210 nan 0.000 0.417 261 H N 1.755 120.713 119.070 -0.186 0.000 2.319 261 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 261 H C 2.182 177.319 175.328 -0.319 0.000 1.092 261 H CA 1.857 57.654 56.048 -0.417 0.000 1.302 261 H CB -0.166 29.232 29.762 -0.608 0.000 1.373 261 H HN 0.260 nan 8.280 nan 0.000 0.497 262 A N 1.092 123.627 122.820 -0.476 0.000 1.892 262 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 262 A C 2.696 180.072 177.584 -0.346 0.000 1.188 262 A CA 2.350 54.104 52.037 -0.472 0.000 0.631 262 A CB -1.565 16.944 19.000 -0.819 0.000 0.822 262 A HN 0.671 nan 8.150 nan 0.000 0.447 263 A N -0.415 122.215 122.820 -0.317 0.000 1.933 263 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 263 A C 1.862 179.318 177.584 -0.214 0.000 1.175 263 A CA 2.250 54.156 52.037 -0.218 0.000 0.628 263 A CB -0.658 18.229 19.000 -0.188 0.000 0.814 263 A HN 0.562 nan 8.150 nan 0.000 0.444 264 D N -0.450 119.793 120.400 -0.262 0.000 2.097 264 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 264 D C 1.813 177.915 176.300 -0.329 0.000 0.984 264 D CA 1.554 55.386 54.000 -0.280 0.000 0.826 264 D CB -0.132 40.498 40.800 -0.282 0.000 0.973 264 D HN 0.147 nan 8.370 nan 0.000 0.460 265 V N -0.067 119.600 119.914 -0.412 0.000 2.427 265 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 265 V C 2.626 178.584 176.094 -0.228 0.000 1.051 265 V CA 1.082 63.157 62.300 -0.374 0.000 1.048 265 V CB -0.303 31.206 31.823 -0.524 0.000 0.666 265 V HN 0.129 nan 8.190 nan 0.000 0.456 266 V N -0.285 119.525 119.914 -0.174 0.000 2.261 266 V HA -0.292 3.827 4.120 -0.000 0.000 0.246 266 V C 2.541 178.621 176.094 -0.024 0.000 1.047 266 V CA 2.279 64.534 62.300 -0.074 0.000 1.015 266 V CB -0.660 31.133 31.823 -0.050 0.000 0.642 266 V HN 0.534 nan 8.190 nan 0.000 0.446 267 Q N -0.003 119.762 119.800 -0.059 0.000 2.084 267 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 267 Q C 2.388 178.409 176.000 0.036 0.000 0.978 267 Q CA 2.253 58.056 55.803 0.001 0.000 0.844 267 Q CB -0.189 28.509 28.738 -0.066 0.000 0.898 267 Q HN 0.666 nan 8.270 nan 0.000 0.426 268 S N -0.100 115.545 115.700 -0.092 0.000 2.368 268 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 268 S C 1.973 176.657 174.600 0.140 0.000 1.029 268 S CA 1.534 59.698 58.200 -0.060 0.000 0.988 268 S CB -0.343 62.707 63.200 -0.249 0.000 0.838 268 S HN 0.446 nan 8.310 nan 0.000 0.462 269 T N 0.778 115.354 114.554 0.037 0.000 2.788 269 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 269 T C 1.717 176.470 174.700 0.088 0.000 1.044 269 T CA 1.722 63.834 62.100 0.021 0.000 1.139 269 T CB -0.431 68.417 68.868 -0.034 0.000 0.867 269 T HN 0.573 nan 8.240 nan 0.000 0.454 270 H N 1.034 120.123 119.070 0.032 0.000 2.319 270 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 270 H C 1.988 177.375 175.328 0.098 0.000 1.092 270 H CA 1.613 57.692 56.048 0.051 0.000 1.302 270 H CB -0.626 29.162 29.762 0.043 0.000 1.373 270 H HN 0.149 nan 8.280 nan 0.000 0.497 271 V N 0.645 120.574 119.914 0.025 0.000 2.307 271 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 271 V C 2.789 178.933 176.094 0.083 0.000 1.045 271 V CA 1.729 64.055 62.300 0.043 0.000 1.024 271 V CB -0.654 31.378 31.823 0.349 0.000 0.651 271 V HN 0.397 nan 8.190 nan 0.000 0.449 272 L N -0.692 120.631 121.223 0.166 0.000 2.083 272 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 272 L C 2.417 179.378 176.870 0.152 0.000 1.083 272 L CA 1.432 56.365 54.840 0.154 0.000 0.752 272 L CB -0.533 41.571 42.059 0.074 0.000 0.899 272 L HN 0.311 nan 8.230 nan 0.000 0.433 273 L N -0.845 120.425 121.223 0.078 0.000 2.191 273 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 273 L C 2.224 179.151 176.870 0.094 0.000 1.103 273 L CA 0.933 55.825 54.840 0.087 0.000 0.769 273 L CB -0.258 41.819 42.059 0.029 0.000 0.908 273 L HN 0.190 nan 8.230 nan 0.000 0.438 274 S N -1.625 114.084 115.700 0.015 0.000 2.593 274 S HA -0.030 4.440 4.470 -0.000 0.000 0.217 274 S C 0.902 175.522 174.600 0.034 0.000 0.966 274 S CA 0.021 58.222 58.200 0.001 0.000 0.914 274 S CB -0.246 62.903 63.200 -0.085 0.000 0.776 274 S HN 0.369 nan 8.310 nan 0.000 0.523 275 T N 3.122 117.723 114.554 0.077 0.000 2.928 275 T HA 0.079 4.429 4.350 -0.000 0.000 0.305 275 T C -1.659 173.065 174.700 0.039 0.000 1.035 275 T CA -1.376 60.763 62.100 0.066 0.000 1.145 275 T CB 0.644 69.586 68.868 0.124 0.000 0.963 275 T HN -0.005 nan 8.240 nan 0.000 0.545 276 P HA -0.107 nan 4.420 nan 0.000 0.216 276 P C 1.292 178.581 177.300 -0.017 0.000 1.157 276 P CA 1.533 64.628 63.100 -0.007 0.000 0.880 276 P CB -0.067 31.620 31.700 -0.021 0.000 0.791 277 A N -1.195 121.605 122.820 -0.033 0.000 2.131 277 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 277 A C 1.712 179.262 177.584 -0.057 0.000 1.158 277 A CA 1.249 53.250 52.037 -0.059 0.000 0.665 277 A CB -1.337 17.603 19.000 -0.100 0.000 0.795 277 A HN 0.196 nan 8.150 nan 0.000 0.460 278 L N -0.296 120.921 121.223 -0.011 0.000 3.017 278 L HA 0.195 4.535 4.340 -0.000 0.000 0.255 278 L C 0.159 177.031 176.870 0.004 0.000 1.247 278 L CA -0.492 54.350 54.840 0.003 0.000 1.038 278 L CB 0.045 42.202 42.059 0.163 0.000 1.380 278 L HN 0.206 nan 8.230 nan 0.000 0.548 279 E N 1.826 122.018 120.200 -0.013 0.000 2.606 279 E HA 0.097 4.447 4.350 -0.000 0.000 0.248 279 E C 1.152 177.737 176.600 -0.026 0.000 1.005 279 E CA 0.797 57.193 56.400 -0.007 0.000 0.946 279 E CB 0.478 30.168 29.700 -0.016 0.000 0.928 279 E HN 0.348 nan 8.360 nan 0.000 0.494 280 A N 3.203 126.024 122.820 0.001 0.000 2.771 280 A HA -0.244 4.076 4.320 -0.000 0.000 0.294 280 A C 1.226 178.771 177.584 -0.065 0.000 1.500 280 A CA 1.034 53.066 52.037 -0.008 0.000 0.829 280 A CB -2.010 16.982 19.000 -0.012 0.000 0.998 280 A HN 0.449 nan 8.150 nan 0.000 0.526 281 V N -2.127 117.699 119.914 -0.147 0.000 2.535 281 V HA 0.090 4.209 4.120 -0.000 0.000 0.246 281 V C 1.067 176.880 176.094 -0.468 0.000 1.045 281 V CA 1.607 63.683 62.300 -0.373 0.000 1.058 281 V CB -0.383 31.068 31.823 -0.620 0.000 0.689 281 V HN 0.544 nan 8.190 nan 0.000 0.461 282 F N 0.698 120.667 119.950 0.032 0.000 2.422 282 F HA 0.498 5.025 4.527 -0.000 0.000 0.333 282 F C 0.962 176.794 175.800 0.052 0.000 1.095 282 F CA -0.974 57.054 58.000 0.046 0.000 1.038 282 F CB 0.956 39.988 39.000 0.053 0.000 1.156 282 F HN -0.068 nan 8.300 nan 0.000 0.483 283 T N -2.192 112.520 114.554 0.264 0.000 2.788 283 T HA 0.108 4.458 4.350 -0.000 0.000 0.287 283 T C 0.817 175.642 174.700 0.208 0.000 1.007 283 T CA -0.681 61.530 62.100 0.185 0.000 1.005 283 T CB 0.764 69.731 68.868 0.166 0.000 1.012 283 T HN 0.543 nan 8.240 nan 0.000 0.530 284 D N -0.016 120.499 120.400 0.192 0.000 2.178 284 D HA -0.069 4.570 4.640 -0.000 0.000 0.201 284 D C 1.885 178.432 176.300 0.411 0.000 0.980 284 D CA 0.685 54.838 54.000 0.255 0.000 0.842 284 D CB -0.110 40.773 40.800 0.137 0.000 0.948 284 D HN 0.379 nan 8.370 nan 0.000 0.472 285 L N 1.454 122.909 121.223 0.387 0.000 2.056 285 L HA -0.124 4.215 4.340 -0.000 0.000 0.207 285 L C 1.970 178.887 176.870 0.079 0.000 1.078 285 L CA 1.644 56.601 54.840 0.195 0.000 0.749 285 L CB -0.317 41.829 42.059 0.146 0.000 0.901 285 L HN -0.072 nan 8.230 nan 0.000 0.433 286 E N -0.548 119.733 120.200 0.135 0.000 2.106 286 E HA -0.204 4.145 4.350 -0.000 0.000 0.192 286 E C 2.275 178.884 176.600 0.014 0.000 0.984 286 E CA 1.490 57.949 56.400 0.097 0.000 0.806 286 E CB -0.188 29.637 29.700 0.207 0.000 0.750 286 E HN 0.529 nan 8.360 nan 0.000 0.458 287 I N 0.840 121.447 120.570 0.061 0.000 2.226 287 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 287 I C 2.460 178.585 176.117 0.013 0.000 1.100 287 I CA 0.533 61.846 61.300 0.020 0.000 1.374 287 I CB -0.144 37.907 38.000 0.084 0.000 1.057 287 I HN 0.134 nan 8.210 nan 0.000 0.413 288 L N 1.268 122.507 121.223 0.027 0.000 2.012 288 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 288 L C 2.594 179.501 176.870 0.061 0.000 1.073 288 L CA 2.237 57.065 54.840 -0.020 0.000 0.748 288 L CB -0.833 41.113 42.059 -0.189 0.000 0.891 288 L HN 0.195 nan 8.230 nan 0.000 0.431 289 A N -0.342 122.490 122.820 0.020 0.000 1.865 289 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 289 A C 2.479 180.129 177.584 0.111 0.000 1.191 289 A CA 2.292 54.375 52.037 0.077 0.000 0.623 289 A CB -1.389 17.631 19.000 0.034 0.000 0.826 289 A HN 0.625 nan 8.150 nan 0.000 0.444 290 A N -0.204 122.629 122.820 0.021 0.000 1.908 290 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 290 A C 2.154 179.754 177.584 0.028 0.000 1.181 290 A CA 1.692 53.717 52.037 -0.021 0.000 0.627 290 A CB -0.636 18.290 19.000 -0.122 0.000 0.818 290 A HN 0.529 nan 8.150 nan 0.000 0.445 291 I N -2.172 118.443 120.570 0.075 0.000 2.252 291 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 291 I C 2.356 178.599 176.117 0.211 0.000 1.102 291 I CA 1.382 62.757 61.300 0.125 0.000 1.385 291 I CB -0.345 37.731 38.000 0.126 0.000 1.064 291 I HN 0.430 nan 8.210 nan 0.000 0.414 292 F N 2.040 122.078 119.950 0.147 0.000 2.134 292 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 292 F C 2.484 178.345 175.800 0.102 0.000 1.097 292 F CA 1.282 59.396 58.000 0.190 0.000 1.264 292 F CB -0.412 38.746 39.000 0.263 0.000 1.001 292 F HN -0.010 nan 8.300 nan 0.000 0.479 293 A N -0.446 122.394 122.820 0.034 0.000 1.908 293 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 293 A C 2.379 179.914 177.584 -0.083 0.000 1.181 293 A CA 2.158 54.151 52.037 -0.074 0.000 0.627 293 A CB -1.307 17.708 19.000 0.025 0.000 0.818 293 A HN 0.444 nan 8.150 nan 0.000 0.445 294 S N -0.111 115.559 115.700 -0.049 0.000 2.368 294 S HA -0.059 4.410 4.470 -0.000 0.000 0.225 294 S C 2.326 176.937 174.600 0.019 0.000 1.030 294 S CA 1.214 59.379 58.200 -0.058 0.000 0.999 294 S CB -0.545 62.604 63.200 -0.086 0.000 0.844 294 S HN 0.830 nan 8.310 nan 0.000 0.459 295 A N 1.765 124.558 122.820 -0.044 0.000 1.940 295 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 295 A C 2.084 179.646 177.584 -0.036 0.000 1.176 295 A CA 1.698 53.706 52.037 -0.049 0.000 0.631 295 A CB -0.749 18.229 19.000 -0.036 0.000 0.814 295 A HN 0.711 nan 8.150 nan 0.000 0.446 296 I N -3.715 116.739 120.570 -0.193 0.000 3.956 296 I HA 0.071 4.241 4.170 -0.000 0.000 0.333 296 I C 1.918 177.947 176.117 -0.145 0.000 1.302 296 I CA 0.725 61.906 61.300 -0.198 0.000 1.122 296 I CB -0.550 37.180 38.000 -0.451 0.000 1.013 296 I HN 0.494 nan 8.210 nan 0.000 0.405 297 H N 1.253 120.242 119.070 -0.134 0.000 2.496 297 H HA -0.208 4.348 4.556 -0.000 0.000 0.296 297 H C 0.126 175.294 175.328 -0.266 0.000 1.107 297 H CA 1.926 57.909 56.048 -0.108 0.000 1.263 297 H CB -0.166 29.561 29.762 -0.059 0.000 1.369 297 H HN 0.447 nan 8.280 nan 0.000 0.541 298 D N 0.668 120.536 120.400 -0.886 0.000 2.562 298 D HA 0.103 4.743 4.640 -0.000 0.000 0.246 298 D C -0.048 175.757 176.300 -0.825 0.000 1.347 298 D CA -0.270 53.034 54.000 -1.161 0.000 0.800 298 D CB 0.795 41.278 40.800 -0.528 0.000 1.111 298 D HN 0.128 nan 8.370 nan 0.000 0.508 299 V N 1.649 121.073 119.914 -0.816 0.000 2.720 299 V HA -0.074 4.046 4.120 -0.000 0.000 0.307 299 V C 0.706 176.547 176.094 -0.422 0.000 1.071 299 V CA 1.097 62.722 62.300 -1.124 0.000 1.199 299 V CB 0.562 31.936 31.823 -0.748 0.000 0.900 299 V HN 0.404 nan 8.190 nan 0.000 0.494 300 D N 2.945 123.099 120.400 -0.410 0.000 2.945 300 D HA -0.222 4.418 4.640 -0.000 0.000 0.225 300 D C 0.066 176.274 176.300 -0.152 0.000 1.158 300 D CA 1.308 55.240 54.000 -0.113 0.000 0.805 300 D CB -1.432 39.437 40.800 0.114 0.000 1.098 300 D HN 0.913 nan 8.370 nan 0.000 0.426 301 H N 0.050 118.955 119.070 -0.276 0.000 2.848 301 H HA 0.181 4.737 4.556 -0.000 0.000 0.317 301 H C -1.479 173.645 175.328 -0.340 0.000 1.046 301 H CA -0.705 55.287 56.048 -0.094 0.000 1.470 301 H CB 1.329 31.088 29.762 -0.005 0.000 1.483 301 H HN 0.118 nan 8.280 nan 0.000 0.548 302 P HA 0.049 nan 4.420 nan 0.000 0.241 302 P C 0.665 178.113 177.300 0.248 0.000 1.191 302 P CA 1.346 64.535 63.100 0.148 0.000 0.771 302 P CB 0.597 32.361 31.700 0.107 0.000 0.929 303 G N -0.487 108.572 108.800 0.430 0.000 2.176 303 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.232 303 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.232 303 G C 0.060 175.051 174.900 0.152 0.000 0.986 303 G CA 0.059 45.308 45.100 0.249 0.000 0.643 303 G HN 0.543 nan 8.290 nan 0.000 0.522 304 V N -1.213 118.773 119.914 0.120 0.000 2.960 304 V HA 0.950 5.070 4.120 -0.000 0.000 0.315 304 V C 0.675 176.806 176.094 0.063 0.000 1.087 304 V CA -0.146 62.117 62.300 -0.062 0.000 0.982 304 V CB 1.504 33.117 31.823 -0.350 0.000 1.039 304 V HN 1.398 nan 8.190 nan 0.000 0.437 305 S N 1.504 117.235 115.700 0.051 0.000 2.624 305 S HA 0.241 4.711 4.470 -0.000 0.000 0.263 305 S C 0.775 175.423 174.600 0.081 0.000 1.287 305 S CA -0.064 58.174 58.200 0.064 0.000 0.990 305 S CB 0.527 63.740 63.200 0.023 0.000 0.950 305 S HN 0.795 nan 8.310 nan 0.000 0.561 306 N N 0.806 119.528 118.700 0.036 0.000 2.120 306 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 306 N C 1.747 177.284 175.510 0.046 0.000 1.024 306 N CA 1.493 54.556 53.050 0.021 0.000 0.852 306 N CB -0.800 37.692 38.487 0.007 0.000 1.003 306 N HN 0.770 nan 8.380 nan 0.000 0.424 307 Q N 0.188 120.019 119.800 0.052 0.000 2.096 307 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 307 Q C 1.858 177.895 176.000 0.062 0.000 0.982 307 Q CA 1.242 57.070 55.803 0.042 0.000 0.850 307 Q CB -0.595 28.162 28.738 0.031 0.000 0.901 307 Q HN 0.414 nan 8.270 nan 0.000 0.422 308 F N -0.219 119.713 119.950 -0.029 0.000 2.075 308 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 308 F C 1.614 177.404 175.800 -0.017 0.000 1.113 308 F CA 1.377 59.365 58.000 -0.020 0.000 1.218 308 F CB -0.195 38.797 39.000 -0.012 0.000 0.984 308 F HN 0.094 nan 8.300 nan 0.000 0.472 309 L N -0.036 121.287 121.223 0.168 0.000 2.127 309 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 309 L C 2.384 179.221 176.870 -0.056 0.000 1.089 309 L CA 1.331 56.202 54.840 0.052 0.000 0.757 309 L CB -0.653 41.444 42.059 0.064 0.000 0.899 309 L HN 0.260 nan 8.230 nan 0.000 0.434 310 I N -0.448 120.094 120.570 -0.047 0.000 2.277 310 I HA -0.217 3.952 4.170 -0.000 0.000 0.243 310 I C 2.102 178.159 176.117 -0.100 0.000 1.094 310 I CA 0.916 62.183 61.300 -0.054 0.000 1.393 310 I CB -0.345 37.639 38.000 -0.026 0.000 1.078 310 I HN 0.299 nan 8.210 nan 0.000 0.417 311 N N 0.505 119.121 118.700 -0.140 0.000 2.289 311 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 311 N C 1.677 177.044 175.510 -0.238 0.000 1.016 311 N CA 1.882 54.830 53.050 -0.170 0.000 0.872 311 N CB -0.517 37.867 38.487 -0.171 0.000 0.973 311 N HN 0.446 nan 8.380 nan 0.000 0.433 312 T N -1.719 112.620 114.554 -0.358 0.000 3.188 312 T HA 0.096 4.446 4.350 -0.000 0.000 0.250 312 T C 0.203 174.792 174.700 -0.184 0.000 1.077 312 T CA -0.431 61.461 62.100 -0.347 0.000 0.967 312 T CB -0.251 68.267 68.868 -0.583 0.000 1.006 312 T HN 0.045 nan 8.240 nan 0.000 0.552 313 N N 2.223 120.840 118.700 -0.138 0.000 2.714 313 N HA -0.164 4.576 4.740 -0.000 0.000 0.252 313 N C 0.081 175.550 175.510 -0.067 0.000 1.014 313 N CA 1.061 54.061 53.050 -0.084 0.000 0.735 313 N CB -1.916 36.529 38.487 -0.069 0.000 0.924 313 N HN 0.911 nan 8.380 nan 0.000 0.540 314 S N -0.924 114.736 115.700 -0.066 0.000 2.576 314 S HA 0.133 4.603 4.470 -0.000 0.000 0.272 314 S C 1.323 175.901 174.600 -0.036 0.000 1.352 314 S CA -0.445 57.733 58.200 -0.037 0.000 1.021 314 S CB 1.657 64.850 63.200 -0.013 0.000 0.887 314 S HN 0.131 nan 8.310 nan 0.000 0.542 315 E N 0.066 120.245 120.200 -0.035 0.000 2.150 315 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 315 E C 1.721 178.283 176.600 -0.064 0.000 0.985 315 E CA 0.532 56.903 56.400 -0.048 0.000 0.814 315 E CB -0.379 29.295 29.700 -0.043 0.000 0.752 315 E HN 0.622 nan 8.360 nan 0.000 0.466 316 L N 0.668 121.857 121.223 -0.057 0.000 2.093 316 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 316 L C 2.175 179.064 176.870 0.032 0.000 1.085 316 L CA 1.705 56.521 54.840 -0.041 0.000 0.755 316 L CB -0.785 41.222 42.059 -0.086 0.000 0.904 316 L HN 0.015 nan 8.230 nan 0.000 0.435 317 A N -1.206 121.620 122.820 0.011 0.000 1.968 317 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 317 A C 2.322 179.909 177.584 0.005 0.000 1.169 317 A CA 1.508 53.562 52.037 0.027 0.000 0.638 317 A CB -0.718 18.281 19.000 -0.002 0.000 0.812 317 A HN 0.442 nan 8.150 nan 0.000 0.446 318 L N -1.245 119.959 121.223 -0.032 0.000 2.046 318 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 318 L C 2.638 179.460 176.870 -0.081 0.000 1.077 318 L CA 2.167 56.978 54.840 -0.048 0.000 0.747 318 L CB -0.216 41.811 42.059 -0.054 0.000 0.896 318 L HN 0.556 nan 8.230 nan 0.000 0.432 319 M N -0.818 118.696 119.600 -0.143 0.000 2.080 319 M HA -0.272 4.208 4.480 -0.000 0.000 0.260 319 M C 1.191 177.261 176.300 -0.382 0.000 1.068 319 M CA 1.996 57.110 55.300 -0.310 0.000 1.109 319 M CB -0.300 32.013 32.600 -0.478 0.000 1.342 319 M HN 0.187 nan 8.290 nan 0.000 0.405 320 Y N 0.972 121.261 120.300 -0.019 0.000 2.532 320 Y HA 0.304 4.854 4.550 -0.000 0.000 0.283 320 Y C 0.251 176.144 175.900 -0.011 0.000 1.181 320 Y CA -0.576 57.517 58.100 -0.011 0.000 1.256 320 Y CB -0.706 37.745 38.460 -0.014 0.000 1.112 320 Y HN 0.364 nan 8.280 nan 0.000 0.521 321 N N 1.317 120.061 118.700 0.074 0.000 2.714 321 N HA -0.246 4.493 4.740 -0.000 0.000 0.252 321 N C -0.657 174.885 175.510 0.053 0.000 1.014 321 N CA 1.353 54.431 53.050 0.047 0.000 0.735 321 N CB -1.089 37.422 38.487 0.040 0.000 0.924 321 N HN 0.504 nan 8.380 nan 0.000 0.540 322 D N -2.411 118.023 120.400 0.056 0.000 3.018 322 D HA -0.169 4.470 4.640 -0.000 0.000 0.224 322 D C -0.698 175.625 176.300 0.040 0.000 1.185 322 D CA 1.428 55.451 54.000 0.039 0.000 0.858 322 D CB -1.506 39.304 40.800 0.017 0.000 1.112 322 D HN 0.473 nan 8.370 nan 0.000 0.415 323 S N -0.215 115.520 115.700 0.060 0.000 2.520 323 S HA 0.393 4.863 4.470 -0.000 0.000 0.324 323 S C 0.433 175.038 174.600 0.009 0.000 1.069 323 S CA -0.453 57.770 58.200 0.039 0.000 1.121 323 S CB 1.834 65.063 63.200 0.050 0.000 0.971 323 S HN 0.176 nan 8.310 nan 0.000 0.463 324 S N 1.278 116.970 115.700 -0.012 0.000 3.559 324 S HA -0.147 4.323 4.470 -0.000 0.000 0.369 324 S C 1.446 175.962 174.600 -0.140 0.000 0.987 324 S CA 0.445 58.614 58.200 -0.053 0.000 1.187 324 S CB -1.795 61.375 63.200 -0.050 0.000 0.914 324 S HN 0.632 nan 8.310 nan 0.000 0.480 325 V N 0.552 120.411 119.914 -0.092 0.000 2.220 325 V HA -0.311 3.809 4.120 -0.000 0.000 0.250 325 V C 2.280 178.214 176.094 -0.266 0.000 1.056 325 V CA 2.679 64.913 62.300 -0.109 0.000 1.016 325 V CB -0.573 31.245 31.823 -0.008 0.000 0.639 325 V HN 0.677 nan 8.190 nan 0.000 0.446 326 L N -0.659 120.408 121.223 -0.259 0.000 1.994 326 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 326 L C 2.681 179.133 176.870 -0.696 0.000 1.071 326 L CA 1.709 56.263 54.840 -0.477 0.000 0.745 326 L CB -0.648 41.177 42.059 -0.390 0.000 0.892 326 L HN 0.317 nan 8.230 nan 0.000 0.431 327 E N 0.069 120.094 120.200 -0.291 0.000 2.097 327 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 327 E C 1.979 178.465 176.600 -0.190 0.000 1.000 327 E CA 1.111 57.466 56.400 -0.074 0.000 0.804 327 E CB -0.301 29.419 29.700 0.034 0.000 0.740 327 E HN 0.347 nan 8.360 nan 0.000 0.454 328 N N -0.247 118.235 118.700 -0.363 0.000 2.120 328 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 328 N C 1.801 177.054 175.510 -0.429 0.000 1.024 328 N CA 1.230 53.981 53.050 -0.498 0.000 0.852 328 N CB -0.263 37.565 38.487 -1.098 0.000 1.003 328 N HN 0.262 nan 8.380 nan 0.000 0.424 329 H N 1.026 119.737 119.070 -0.597 0.000 2.321 329 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 329 H C 1.838 177.070 175.328 -0.161 0.000 1.087 329 H CA 1.823 57.706 56.048 -0.276 0.000 1.319 329 H CB -0.242 29.359 29.762 -0.267 0.000 1.379 329 H HN 0.306 nan 8.280 nan 0.000 0.501 330 H N 0.032 118.987 119.070 -0.190 0.000 2.319 330 H HA -0.136 4.420 4.556 -0.000 0.000 0.297 330 H C 2.700 177.907 175.328 -0.201 0.000 1.097 330 H CA 1.553 57.456 56.048 -0.242 0.000 1.285 330 H CB -0.705 28.966 29.762 -0.153 0.000 1.368 330 H HN 0.347 nan 8.280 nan 0.000 0.495 331 L N 0.155 121.388 121.223 0.016 0.000 2.017 331 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 331 L C 2.905 179.885 176.870 0.184 0.000 1.073 331 L CA 1.060 55.944 54.840 0.073 0.000 0.745 331 L CB -0.532 41.643 42.059 0.194 0.000 0.894 331 L HN 0.242 nan 8.230 nan 0.000 0.432 332 A N -0.383 122.516 122.820 0.130 0.000 1.865 332 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 332 A C 2.313 179.955 177.584 0.098 0.000 1.191 332 A CA 2.083 54.225 52.037 0.175 0.000 0.623 332 A CB -0.945 18.166 19.000 0.185 0.000 0.826 332 A HN 0.197 nan 8.150 nan 0.000 0.444 333 V N -0.052 119.808 119.914 -0.090 0.000 2.295 333 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 333 V C 2.847 178.895 176.094 -0.076 0.000 1.049 333 V CA 2.028 64.247 62.300 -0.135 0.000 1.024 333 V CB -1.585 30.061 31.823 -0.295 0.000 0.648 333 V HN 0.624 nan 8.190 nan 0.000 0.447 334 G N -0.889 107.853 108.800 -0.097 0.000 2.442 334 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 334 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 334 G C 1.444 176.421 174.900 0.128 0.000 1.141 334 G CA 0.841 45.900 45.100 -0.069 0.000 0.763 334 G HN 0.450 nan 8.290 nan 0.000 0.554 335 F N 0.805 120.879 119.950 0.207 0.000 2.234 335 F HA 0.166 4.693 4.527 -0.000 0.000 0.296 335 F C 2.474 178.372 175.800 0.163 0.000 1.089 335 F CA 1.160 59.296 58.000 0.226 0.000 1.343 335 F CB -0.221 38.874 39.000 0.158 0.000 1.040 335 F HN 0.039 nan 8.300 nan 0.000 0.498 336 K N 1.106 121.680 120.400 0.290 0.000 2.032 336 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 336 K C 1.858 178.549 176.600 0.152 0.000 1.048 336 K CA 1.511 57.903 56.287 0.175 0.000 0.927 336 K CB -0.767 31.796 32.500 0.106 0.000 0.712 336 K HN 0.263 nan 8.250 nan 0.000 0.441 337 L N 0.465 121.771 121.223 0.137 0.000 2.261 337 L HA -0.151 4.189 4.340 -0.000 0.000 0.216 337 L C 2.113 179.165 176.870 0.303 0.000 1.114 337 L CA 0.747 55.669 54.840 0.136 0.000 0.777 337 L CB -0.388 41.672 42.059 0.001 0.000 0.910 337 L HN 0.201 nan 8.230 nan 0.000 0.440 338 L N -0.859 120.566 121.223 0.337 0.000 2.201 338 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 338 L C 2.500 179.452 176.870 0.137 0.000 1.105 338 L CA 0.935 55.897 54.840 0.202 0.000 0.775 338 L CB -0.335 41.815 42.059 0.152 0.000 0.913 338 L HN 0.340 nan 8.230 nan 0.000 0.440 339 Q N -0.144 119.738 119.800 0.138 0.000 2.291 339 Q HA -0.086 4.253 4.340 -0.000 0.000 0.205 339 Q C 0.679 176.727 176.000 0.080 0.000 0.970 339 Q CA 0.547 56.407 55.803 0.096 0.000 0.876 339 Q CB 0.068 28.859 28.738 0.089 0.000 0.935 339 Q HN 0.582 nan 8.270 nan 0.000 0.455 340 E N 1.202 121.457 120.200 0.091 0.000 2.973 340 E HA -0.066 4.284 4.350 -0.000 0.000 0.279 340 E C 0.050 176.689 176.600 0.065 0.000 1.473 340 E CA -0.359 56.086 56.400 0.075 0.000 1.251 340 E CB 0.199 29.946 29.700 0.079 0.000 1.063 340 E HN -0.046 nan 8.360 nan 0.000 0.685 341 E N 2.718 122.952 120.200 0.055 0.000 2.463 341 E HA -0.147 4.203 4.350 -0.000 0.000 0.248 341 E C -0.249 176.378 176.600 0.045 0.000 1.106 341 E CA 0.167 56.593 56.400 0.044 0.000 0.946 341 E CB -0.719 29.003 29.700 0.037 0.000 0.971 341 E HN 0.581 nan 8.360 nan 0.000 0.478 342 N N 3.276 121.997 118.700 0.035 0.000 2.693 342 N HA -0.316 4.424 4.740 -0.000 0.000 0.255 342 N C -0.227 175.304 175.510 0.034 0.000 0.975 342 N CA 1.191 54.256 53.050 0.025 0.000 0.792 342 N CB -1.888 36.610 38.487 0.018 0.000 0.931 342 N HN 0.420 nan 8.380 nan 0.000 0.541 343 C N -1.394 117.943 119.300 0.062 0.000 2.673 343 C HA 0.106 4.566 4.460 -0.000 0.000 0.264 343 C C 1.059 176.057 174.990 0.013 0.000 1.304 343 C CA 0.100 59.198 59.018 0.133 0.000 1.727 343 C CB -1.048 26.827 27.740 0.225 0.000 1.932 343 C HN 0.559 nan 8.230 nan 0.000 0.563 344 D N 1.958 122.337 120.400 -0.035 0.000 2.498 344 D HA 0.066 4.706 4.640 -0.000 0.000 0.229 344 D C 1.352 177.519 176.300 -0.222 0.000 1.188 344 D CA -0.131 53.797 54.000 -0.120 0.000 1.028 344 D CB -0.272 40.517 40.800 -0.019 0.000 1.087 344 D HN 0.600 nan 8.370 nan 0.000 0.510 345 I N -1.223 119.055 120.570 -0.487 0.000 2.916 345 I HA -0.079 4.091 4.170 -0.000 0.000 0.267 345 I C 0.549 176.350 176.117 -0.527 0.000 1.263 345 I CA 0.683 61.658 61.300 -0.541 0.000 1.471 345 I CB -0.386 37.154 38.000 -0.767 0.000 1.089 345 I HN 0.052 nan 8.210 nan 0.000 0.468 346 F N 2.073 121.916 119.950 -0.178 0.000 2.727 346 F HA 0.131 4.658 4.527 -0.000 0.000 0.302 346 F C 2.436 178.190 175.800 -0.077 0.000 1.097 346 F CA -0.181 57.726 58.000 -0.156 0.000 1.330 346 F CB -0.656 38.207 39.000 -0.229 0.000 1.084 346 F HN 0.206 nan 8.300 nan 0.000 0.578 347 Q N 0.238 120.076 119.800 0.062 0.000 2.290 347 Q HA -0.251 4.089 4.340 -0.000 0.000 0.211 347 Q C 0.437 176.476 176.000 0.066 0.000 0.991 347 Q CA 1.985 57.819 55.803 0.053 0.000 0.893 347 Q CB -0.562 28.189 28.738 0.023 0.000 0.913 347 Q HN 0.275 nan 8.270 nan 0.000 0.428 348 N N 0.400 119.152 118.700 0.087 0.000 2.321 348 N HA 0.278 5.018 4.740 -0.000 0.000 0.242 348 N C -0.714 174.871 175.510 0.125 0.000 1.141 348 N CA 0.099 53.206 53.050 0.095 0.000 0.864 348 N CB 0.558 39.102 38.487 0.094 0.000 1.100 348 N HN 0.249 nan 8.380 nan 0.000 0.510 349 L N 0.720 122.015 121.223 0.120 0.000 2.343 349 L HA 0.346 4.685 4.340 -0.000 0.000 0.275 349 L C 1.209 178.118 176.870 0.065 0.000 1.056 349 L CA -0.750 54.160 54.840 0.117 0.000 0.804 349 L CB 1.225 43.320 42.059 0.060 0.000 1.203 349 L HN 0.054 nan 8.230 nan 0.000 0.440 350 T N -1.935 112.655 114.554 0.060 0.000 2.856 350 T HA 0.013 4.363 4.350 -0.000 0.000 0.306 350 T C 1.023 175.727 174.700 0.006 0.000 1.062 350 T CA -0.327 61.792 62.100 0.032 0.000 1.083 350 T CB 1.048 69.935 68.868 0.032 0.000 0.984 350 T HN 0.746 nan 8.240 nan 0.000 0.542 351 K N 1.108 121.506 120.400 -0.002 0.000 2.074 351 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 351 K C 2.123 178.702 176.600 -0.035 0.000 1.048 351 K CA 1.721 57.996 56.287 -0.020 0.000 0.926 351 K CB -0.179 32.311 32.500 -0.017 0.000 0.713 351 K HN 0.675 nan 8.250 nan 0.000 0.444 352 K N 0.442 120.826 120.400 -0.026 0.000 2.057 352 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 352 K C 2.319 178.892 176.600 -0.045 0.000 1.049 352 K CA 1.791 58.057 56.287 -0.034 0.000 0.931 352 K CB -0.065 32.422 32.500 -0.021 0.000 0.714 352 K HN 0.262 nan 8.250 nan 0.000 0.440 353 Q N 0.395 120.177 119.800 -0.030 0.000 2.084 353 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 353 Q C 2.146 178.073 176.000 -0.121 0.000 0.978 353 Q CA 1.349 57.124 55.803 -0.046 0.000 0.844 353 Q CB -0.111 28.629 28.738 0.003 0.000 0.898 353 Q HN 0.266 nan 8.270 nan 0.000 0.426 354 R N 0.627 121.054 120.500 -0.121 0.000 2.096 354 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 354 R C 2.292 178.485 176.300 -0.177 0.000 1.127 354 R CA 1.413 57.403 56.100 -0.183 0.000 0.968 354 R CB -0.150 30.080 30.300 -0.117 0.000 0.861 354 R HN 0.360 nan 8.270 nan 0.000 0.440 355 Q N -0.067 119.658 119.800 -0.126 0.000 2.046 355 Q HA -0.089 4.250 4.340 -0.000 0.000 0.200 355 Q C 2.250 178.180 176.000 -0.116 0.000 0.975 355 Q CA 1.655 57.386 55.803 -0.119 0.000 0.836 355 Q CB 0.022 28.704 28.738 -0.094 0.000 0.896 355 Q HN 0.233 nan 8.270 nan 0.000 0.428 356 S N 1.246 116.883 115.700 -0.106 0.000 2.356 356 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 356 S C 1.914 176.474 174.600 -0.067 0.000 1.032 356 S CA 0.988 59.136 58.200 -0.087 0.000 1.005 356 S CB -0.314 62.848 63.200 -0.063 0.000 0.867 356 S HN 0.269 nan 8.310 nan 0.000 0.449 357 L N 1.723 122.866 121.223 -0.133 0.000 2.042 357 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 357 L C 2.489 179.320 176.870 -0.065 0.000 1.076 357 L CA 1.658 56.395 54.840 -0.172 0.000 0.749 357 L CB -0.265 41.530 42.059 -0.440 0.000 0.893 357 L HN 0.169 nan 8.230 nan 0.000 0.432 358 R N -0.452 119.992 120.500 -0.094 0.000 2.081 358 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 358 R C 2.449 178.776 176.300 0.046 0.000 1.131 358 R CA 1.659 57.744 56.100 -0.025 0.000 0.960 358 R CB -0.211 29.928 30.300 -0.268 0.000 0.856 358 R HN 0.301 nan 8.270 nan 0.000 0.436 359 K N 0.199 120.599 120.400 0.000 0.000 2.026 359 K HA -0.142 4.177 4.320 -0.000 0.000 0.208 359 K C 2.166 178.846 176.600 0.133 0.000 1.048 359 K CA 1.887 58.199 56.287 0.043 0.000 0.929 359 K CB -0.070 32.427 32.500 -0.006 0.000 0.713 359 K HN 0.241 nan 8.250 nan 0.000 0.439 360 M N 0.301 119.992 119.600 0.151 0.000 2.086 360 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 360 M C 2.238 178.632 176.300 0.157 0.000 1.067 360 M CA 1.311 56.722 55.300 0.185 0.000 1.116 360 M CB -0.303 32.400 32.600 0.170 0.000 1.348 360 M HN -0.057 nan 8.290 nan 0.000 0.407 361 V N 0.874 120.904 119.914 0.194 0.000 2.332 361 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 361 V C 2.232 178.465 176.094 0.232 0.000 1.055 361 V CA 1.819 64.262 62.300 0.238 0.000 1.038 361 V CB -0.576 31.480 31.823 0.389 0.000 0.651 361 V HN 0.432 nan 8.190 nan 0.000 0.450 362 I N 0.009 120.750 120.570 0.284 0.000 2.226 362 I HA -0.228 3.941 4.170 -0.000 0.000 0.245 362 I C 2.265 178.466 176.117 0.140 0.000 1.100 362 I CA 1.602 63.040 61.300 0.230 0.000 1.374 362 I CB -0.497 37.613 38.000 0.182 0.000 1.057 362 I HN 0.320 nan 8.210 nan 0.000 0.413 363 D N 0.879 121.355 120.400 0.127 0.000 2.144 363 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 363 D C 2.227 178.564 176.300 0.061 0.000 0.984 363 D CA 1.306 55.361 54.000 0.092 0.000 0.834 363 D CB -0.089 40.778 40.800 0.112 0.000 0.955 363 D HN 0.346 nan 8.370 nan 0.000 0.465 364 I N 0.175 120.784 120.570 0.064 0.000 2.193 364 I HA -0.194 3.975 4.170 -0.000 0.000 0.240 364 I C 2.387 178.531 176.117 0.045 0.000 1.084 364 I CA 0.537 61.856 61.300 0.032 0.000 1.365 364 I CB -0.180 37.833 38.000 0.020 0.000 1.064 364 I HN -0.134 nan 8.210 nan 0.000 0.410 365 V N 1.199 121.156 119.914 0.071 0.000 2.407 365 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 365 V C 2.343 178.496 176.094 0.099 0.000 1.055 365 V CA 1.586 63.944 62.300 0.096 0.000 1.049 365 V CB -0.553 31.329 31.823 0.099 0.000 0.662 365 V HN 0.388 nan 8.190 nan 0.000 0.455 366 L N 0.067 121.335 121.223 0.075 0.000 2.362 366 L HA -0.073 4.266 4.340 -0.000 0.000 0.219 366 L C 2.413 179.305 176.870 0.038 0.000 1.134 366 L CA 1.094 55.966 54.840 0.053 0.000 0.807 366 L CB -0.543 41.541 42.059 0.042 0.000 0.927 366 L HN 0.378 nan 8.230 nan 0.000 0.447 367 A N -0.535 122.301 122.820 0.026 0.000 2.208 367 A HA -0.064 4.255 4.320 -0.000 0.000 0.209 367 A C 2.153 179.727 177.584 -0.016 0.000 1.161 367 A CA 1.144 53.168 52.037 -0.023 0.000 0.782 367 A CB -0.546 18.425 19.000 -0.048 0.000 0.816 367 A HN 0.457 nan 8.150 nan 0.000 0.477 368 T N -2.385 112.219 114.554 0.085 0.000 3.148 368 T HA 0.016 4.365 4.350 -0.000 0.000 0.253 368 T C 0.457 175.281 174.700 0.206 0.000 1.134 368 T CA 0.367 62.582 62.100 0.192 0.000 1.051 368 T CB -0.408 68.608 68.868 0.246 0.000 0.959 368 T HN 0.288 nan 8.240 nan 0.000 0.525 369 D N 1.293 121.769 120.400 0.127 0.000 2.382 369 D HA 0.063 4.702 4.640 -0.000 0.000 0.259 369 D C 1.203 177.578 176.300 0.126 0.000 1.224 369 D CA -0.380 53.690 54.000 0.117 0.000 0.894 369 D CB 0.673 41.511 40.800 0.064 0.000 1.127 369 D HN -0.058 nan 8.370 nan 0.000 0.487 370 M N 2.574 122.276 119.600 0.170 0.000 2.346 370 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 370 M C 1.840 178.239 176.300 0.164 0.000 1.064 370 M CA 0.862 56.283 55.300 0.201 0.000 1.083 370 M CB -1.070 31.644 32.600 0.191 0.000 1.399 370 M HN 0.532 nan 8.290 nan 0.000 0.435 371 S N -0.780 114.985 115.700 0.109 0.000 2.603 371 S HA -0.024 4.445 4.470 -0.000 0.000 0.229 371 S C 1.387 176.030 174.600 0.070 0.000 0.972 371 S CA 0.449 58.700 58.200 0.086 0.000 0.935 371 S CB -0.218 63.017 63.200 0.057 0.000 0.769 371 S HN 0.504 nan 8.310 nan 0.000 0.536 372 K N -0.279 120.156 120.400 0.058 0.000 2.358 372 K HA 0.171 4.491 4.320 -0.000 0.000 0.200 372 K C 1.263 177.846 176.600 -0.028 0.000 1.030 372 K CA 0.120 56.409 56.287 0.004 0.000 1.097 372 K CB -0.018 32.466 32.500 -0.027 0.000 0.862 372 K HN 0.460 nan 8.250 nan 0.000 0.534 373 H N 1.928 120.969 119.070 -0.047 0.000 2.289 373 H HA -0.106 4.449 4.556 -0.000 0.000 0.296 373 H C 1.973 177.301 175.328 -0.000 0.000 1.091 373 H CA 1.971 57.998 56.048 -0.034 0.000 1.274 373 H CB 0.176 30.019 29.762 0.134 0.000 1.364 373 H HN -0.059 nan 8.280 nan 0.000 0.490 374 M N 0.570 120.105 119.600 -0.108 0.000 2.082 374 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 374 M C 1.920 178.136 176.300 -0.141 0.000 1.069 374 M CA 1.399 56.617 55.300 -0.137 0.000 1.102 374 M CB -1.013 31.589 32.600 0.002 0.000 1.336 374 M HN 0.455 nan 8.290 nan 0.000 0.404 375 N N 0.400 119.044 118.700 -0.093 0.000 2.084 375 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 375 N C 2.015 177.464 175.510 -0.103 0.000 1.030 375 N CA 1.029 54.034 53.050 -0.076 0.000 0.849 375 N CB -0.470 37.988 38.487 -0.048 0.000 1.012 375 N HN 0.351 nan 8.380 nan 0.000 0.423 376 L N 0.666 121.802 121.223 -0.145 0.000 2.012 376 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 376 L C 2.323 179.110 176.870 -0.139 0.000 1.073 376 L CA 0.968 55.716 54.840 -0.152 0.000 0.748 376 L CB -0.268 41.650 42.059 -0.236 0.000 0.891 376 L HN 0.138 nan 8.230 nan 0.000 0.431 377 L N -0.285 120.807 121.223 -0.218 0.000 2.093 377 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 377 L C 2.547 179.361 176.870 -0.094 0.000 1.085 377 L CA 1.974 56.711 54.840 -0.172 0.000 0.755 377 L CB -0.724 41.151 42.059 -0.306 0.000 0.904 377 L HN 0.174 nan 8.230 nan 0.000 0.435 378 A N -0.707 122.057 122.820 -0.093 0.000 1.877 378 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 378 A C 1.998 179.559 177.584 -0.039 0.000 1.186 378 A CA 1.889 53.895 52.037 -0.052 0.000 0.620 378 A CB -0.829 18.144 19.000 -0.045 0.000 0.822 378 A HN 0.524 nan 8.150 nan 0.000 0.443 379 D N -0.539 119.835 120.400 -0.044 0.000 2.178 379 D HA -0.103 4.536 4.640 -0.000 0.000 0.202 379 D C 1.798 178.083 176.300 -0.025 0.000 0.974 379 D CA 1.036 55.017 54.000 -0.032 0.000 0.841 379 D CB -0.299 40.481 40.800 -0.033 0.000 0.953 379 D HN 0.350 nan 8.370 nan 0.000 0.478 380 L N 1.185 122.393 121.223 -0.024 0.000 2.056 380 L HA -0.108 4.231 4.340 -0.000 0.000 0.207 380 L C 1.967 178.828 176.870 -0.016 0.000 1.078 380 L CA 1.679 56.515 54.840 -0.007 0.000 0.749 380 L CB -0.185 41.885 42.059 0.019 0.000 0.901 380 L HN -0.180 nan 8.230 nan 0.000 0.433 381 K N -1.346 119.044 120.400 -0.017 0.000 2.057 381 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 381 K C 1.867 178.454 176.600 -0.021 0.000 1.049 381 K CA 1.818 58.096 56.287 -0.015 0.000 0.931 381 K CB -0.361 32.134 32.500 -0.009 0.000 0.714 381 K HN 0.343 nan 8.250 nan 0.000 0.440 382 T N 1.442 115.983 114.554 -0.021 0.000 2.833 382 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 382 T C 1.649 176.333 174.700 -0.026 0.000 1.054 382 T CA 1.252 63.339 62.100 -0.021 0.000 1.135 382 T CB -0.049 68.808 68.868 -0.019 0.000 0.869 382 T HN 0.258 nan 8.240 nan 0.000 0.466 383 M N 0.533 120.115 119.600 -0.030 0.000 2.388 383 M HA 0.035 4.515 4.480 -0.000 0.000 0.265 383 M C 1.840 178.109 176.300 -0.052 0.000 1.088 383 M CA 0.816 56.093 55.300 -0.038 0.000 1.134 383 M CB 0.044 32.622 32.600 -0.036 0.000 1.384 383 M HN 0.037 nan 8.290 nan 0.000 0.447 384 V N 0.840 120.723 119.914 -0.052 0.000 2.427 384 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 384 V C 0.821 176.882 176.094 -0.056 0.000 1.051 384 V CA 1.267 63.528 62.300 -0.064 0.000 1.048 384 V CB -0.758 31.031 31.823 -0.057 0.000 0.666 384 V HN 0.494 nan 8.190 nan 0.000 0.456 385 E N -0.076 120.098 120.200 -0.043 0.000 2.342 385 E HA 0.315 4.665 4.350 -0.000 0.000 0.257 385 E C 1.063 177.640 176.600 -0.039 0.000 1.150 385 E CA 0.654 57.031 56.400 -0.038 0.000 0.926 385 E CB 0.346 30.029 29.700 -0.029 0.000 1.074 385 E HN 0.383 nan 8.360 nan 0.000 0.449 386 T N -1.551 112.981 114.554 -0.037 0.000 4.386 386 T HA -0.296 4.054 4.350 -0.000 0.000 0.320 386 T C 0.064 174.738 174.700 -0.043 0.000 0.916 386 T CA 1.455 63.533 62.100 -0.036 0.000 2.028 386 T CB -1.423 67.427 68.868 -0.030 0.000 1.935 386 T HN 0.505 nan 8.240 nan 0.000 0.894 387 K N 1.528 121.897 120.400 -0.052 0.000 2.349 387 K HA 0.231 4.551 4.320 -0.000 0.000 0.288 387 K C -0.102 176.462 176.600 -0.059 0.000 1.058 387 K CA -0.285 55.965 56.287 -0.063 0.000 0.953 387 K CB 0.369 32.824 32.500 -0.075 0.000 0.997 387 K HN 0.529 nan 8.250 nan 0.000 0.477 388 K N 3.601 123.965 120.400 -0.060 0.000 2.281 388 K HA 0.277 4.597 4.320 -0.000 0.000 0.272 388 K C -0.830 175.733 176.600 -0.062 0.000 1.048 388 K CA -0.701 55.553 56.287 -0.055 0.000 0.898 388 K CB 1.711 34.182 32.500 -0.049 0.000 1.128 388 K HN 0.249 nan 8.250 nan 0.000 0.460 389 V N 1.979 121.859 119.914 -0.056 0.000 2.715 389 V HA 0.276 4.396 4.120 -0.000 0.000 0.310 389 V C 0.469 176.535 176.094 -0.047 0.000 1.054 389 V CA -0.969 61.297 62.300 -0.056 0.000 0.928 389 V CB 1.908 33.698 31.823 -0.054 0.000 1.007 389 V HN 0.895 nan 8.190 nan 0.000 0.437 390 T N 0.069 114.595 114.554 -0.047 0.000 2.868 390 T HA 0.187 4.537 4.350 -0.000 0.000 0.292 390 T C 1.504 176.185 174.700 -0.033 0.000 1.028 390 T CA 0.188 62.264 62.100 -0.039 0.000 1.059 390 T CB 1.182 70.027 68.868 -0.039 0.000 0.991 390 T HN 0.923 nan 8.240 nan 0.000 0.531 391 S N 1.970 117.653 115.700 -0.027 0.000 2.378 391 S HA -0.277 4.193 4.470 -0.000 0.000 0.229 391 S C 2.265 176.852 174.600 -0.021 0.000 1.052 391 S CA 1.870 60.056 58.200 -0.023 0.000 1.084 391 S CB -1.701 61.487 63.200 -0.019 0.000 0.950 391 S HN 1.097 nan 8.310 nan 0.000 0.440 392 S N 1.472 117.159 115.700 -0.022 0.000 2.374 392 S HA 0.195 4.665 4.470 -0.000 0.000 0.227 392 S C 1.861 176.448 174.600 -0.021 0.000 1.037 392 S CA 1.363 59.551 58.200 -0.020 0.000 1.024 392 S CB -1.147 62.041 63.200 -0.021 0.000 0.861 392 S HN 1.652 nan 8.310 nan 0.000 0.456 393 G N -0.420 108.364 108.800 -0.027 0.000 2.613 393 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.199 393 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.199 393 G C -0.081 174.794 174.900 -0.041 0.000 0.991 393 G CA -0.195 44.889 45.100 -0.028 0.000 0.756 393 G HN 0.561 nan 8.290 nan 0.000 0.515 394 V N 2.678 122.564 119.914 -0.046 0.000 2.686 394 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 394 V C 1.371 177.419 176.094 -0.076 0.000 1.055 394 V CA -0.324 61.940 62.300 -0.061 0.000 1.050 394 V CB 1.433 33.222 31.823 -0.057 0.000 0.984 394 V HN 0.321 nan 8.190 nan 0.000 0.482 395 L N 4.408 125.571 121.223 -0.099 0.000 2.464 395 L HA 0.323 4.663 4.340 -0.000 0.000 0.264 395 L C -0.263 176.537 176.870 -0.117 0.000 1.199 395 L CA -0.140 54.632 54.840 -0.113 0.000 0.818 395 L CB 0.441 42.416 42.059 -0.140 0.000 1.102 395 L HN 0.452 nan 8.230 nan 0.000 0.473 396 L N 4.042 125.202 121.223 -0.105 0.000 2.353 396 L HA 0.418 4.757 4.340 -0.000 0.000 0.270 396 L C -0.839 175.971 176.870 -0.100 0.000 1.003 396 L CA -0.109 54.672 54.840 -0.097 0.000 0.862 396 L CB 1.059 43.076 42.059 -0.071 0.000 1.221 396 L HN 0.409 nan 8.230 nan 0.000 0.430 397 L N 3.739 124.886 121.223 -0.127 0.000 2.301 397 L HA 0.273 4.612 4.340 -0.000 0.000 0.278 397 L C 0.848 177.670 176.870 -0.080 0.000 1.022 397 L CA -0.504 54.270 54.840 -0.111 0.000 0.854 397 L CB 1.174 43.135 42.059 -0.164 0.000 1.226 397 L HN 0.616 nan 8.230 nan 0.000 0.429 398 D N 2.522 122.894 120.400 -0.046 0.000 2.087 398 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 398 D C 0.422 176.726 176.300 0.006 0.000 0.980 398 D CA 0.771 54.758 54.000 -0.022 0.000 0.849 398 D CB -0.147 40.644 40.800 -0.015 0.000 1.001 398 D HN 0.532 nan 8.370 nan 0.000 0.452 399 N N -0.258 118.455 118.700 0.021 0.000 2.413 399 N HA -0.076 4.663 4.740 -0.000 0.000 0.266 399 N C 0.916 176.487 175.510 0.102 0.000 1.238 399 N CA -0.599 52.490 53.050 0.066 0.000 0.972 399 N CB 0.974 39.500 38.487 0.066 0.000 1.210 399 N HN 0.166 nan 8.380 nan 0.000 0.547 400 Y N 0.939 121.254 120.300 0.025 0.000 2.133 400 Y HA -0.201 4.348 4.550 -0.000 0.000 0.287 400 Y C 2.785 178.715 175.900 0.051 0.000 1.134 400 Y CA 2.777 60.904 58.100 0.045 0.000 1.133 400 Y CB -0.692 37.791 38.460 0.038 0.000 0.987 400 Y HN 0.695 nan 8.280 nan 0.000 0.502 401 S N -0.519 115.190 115.700 0.015 0.000 2.440 401 S HA -0.220 4.250 4.470 -0.000 0.000 0.240 401 S C 1.553 176.081 174.600 -0.119 0.000 1.014 401 S CA 1.837 59.976 58.200 -0.101 0.000 0.980 401 S CB -0.597 62.631 63.200 0.047 0.000 0.775 401 S HN 0.602 nan 8.310 nan 0.000 0.499 402 D N 1.081 121.439 120.400 -0.070 0.000 2.162 402 D HA 0.139 4.778 4.640 -0.000 0.000 0.205 402 D C 2.441 178.720 176.300 -0.035 0.000 0.964 402 D CA 0.780 54.753 54.000 -0.045 0.000 0.847 402 D CB -0.122 40.661 40.800 -0.029 0.000 0.988 402 D HN 0.405 nan 8.370 nan 0.000 0.480 403 R N -0.010 120.468 120.500 -0.036 0.000 2.073 403 R HA -0.018 4.321 4.340 -0.000 0.000 0.229 403 R C 2.120 178.458 176.300 0.063 0.000 1.120 403 R CA 0.515 56.679 56.100 0.106 0.000 0.967 403 R CB -0.259 30.135 30.300 0.157 0.000 0.862 403 R HN 0.168 nan 8.270 nan 0.000 0.436 404 I N 1.362 121.774 120.570 -0.264 0.000 2.493 404 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 404 I C 2.308 178.336 176.117 -0.148 0.000 1.160 404 I CA 1.404 62.509 61.300 -0.325 0.000 1.445 404 I CB -0.151 37.378 38.000 -0.786 0.000 1.086 404 I HN 0.131 nan 8.210 nan 0.000 0.433 405 Q N -0.553 119.183 119.800 -0.107 0.000 2.123 405 Q HA -0.130 4.210 4.340 -0.000 0.000 0.199 405 Q C 2.174 178.192 176.000 0.031 0.000 0.966 405 Q CA 1.714 57.493 55.803 -0.041 0.000 0.845 405 Q CB 0.117 28.834 28.738 -0.035 0.000 0.907 405 Q HN 0.434 nan 8.270 nan 0.000 0.439 406 V N 0.778 120.749 119.914 0.095 0.000 2.379 406 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 406 V C 2.214 178.420 176.094 0.187 0.000 1.044 406 V CA 1.301 63.734 62.300 0.221 0.000 1.036 406 V CB -0.425 31.597 31.823 0.332 0.000 0.664 406 V HN 0.393 nan 8.190 nan 0.000 0.453 407 L N -0.611 120.641 121.223 0.048 0.000 2.083 407 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 407 L C 2.665 179.490 176.870 -0.075 0.000 1.083 407 L CA 1.560 56.333 54.840 -0.112 0.000 0.752 407 L CB -0.529 41.408 42.059 -0.203 0.000 0.899 407 L HN 0.391 nan 8.230 nan 0.000 0.433 408 Q N -0.182 119.593 119.800 -0.041 0.000 1.993 408 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 408 Q C 2.083 178.062 176.000 -0.034 0.000 0.984 408 Q CA 1.551 57.330 55.803 -0.041 0.000 0.837 408 Q CB -0.089 28.623 28.738 -0.042 0.000 0.902 408 Q HN 0.485 nan 8.270 nan 0.000 0.423 409 N N 0.313 119.012 118.700 -0.003 0.000 2.223 409 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 409 N C 1.714 177.108 175.510 -0.193 0.000 1.016 409 N CA 1.041 54.094 53.050 0.005 0.000 0.863 409 N CB -0.138 38.420 38.487 0.120 0.000 0.983 409 N HN 0.309 nan 8.380 nan 0.000 0.429 410 M N 0.738 120.189 119.600 -0.248 0.000 2.067 410 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 410 M C 1.805 177.857 176.300 -0.414 0.000 1.069 410 M CA 1.419 56.371 55.300 -0.581 0.000 1.117 410 M CB 0.002 32.418 32.600 -0.307 0.000 1.334 410 M HN -0.150 nan 8.290 nan 0.000 0.407 411 V N -0.089 119.687 119.914 -0.229 0.000 2.594 411 V HA -0.263 3.857 4.120 -0.000 0.000 0.253 411 V C 2.295 178.288 176.094 -0.167 0.000 1.069 411 V CA 2.131 64.315 62.300 -0.193 0.000 1.082 411 V CB -1.337 30.400 31.823 -0.142 0.000 0.680 411 V HN 0.605 nan 8.190 nan 0.000 0.469 412 H N -0.519 118.415 119.070 -0.227 0.000 2.357 412 H HA -0.147 4.409 4.556 -0.000 0.000 0.301 412 H C 2.241 177.433 175.328 -0.227 0.000 1.082 412 H CA 2.150 58.098 56.048 -0.166 0.000 1.342 412 H CB -0.489 29.209 29.762 -0.106 0.000 1.389 412 H HN 0.396 nan 8.280 nan 0.000 0.511 413 C N 0.304 119.323 119.300 -0.467 0.000 2.446 413 C HA 0.030 4.490 4.460 -0.000 0.000 0.277 413 C C 3.091 177.941 174.990 -0.234 0.000 1.275 413 C CA 0.956 59.535 59.018 -0.732 0.000 1.727 413 C CB -1.270 25.576 27.740 -1.490 0.000 2.010 413 C HN 0.775 nan 8.230 nan 0.000 0.486 414 A N 0.372 123.069 122.820 -0.206 0.000 1.902 414 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 414 A C 1.860 179.367 177.584 -0.129 0.000 1.181 414 A CA 2.318 54.313 52.037 -0.069 0.000 0.623 414 A CB -0.725 18.186 19.000 -0.148 0.000 0.818 414 A HN 0.558 nan 8.150 nan 0.000 0.443 415 D N -0.550 119.736 120.400 -0.191 0.000 2.218 415 D HA -0.048 4.592 4.640 -0.000 0.000 0.204 415 D C 0.927 177.231 176.300 0.008 0.000 0.976 415 D CA 0.817 54.740 54.000 -0.128 0.000 0.853 415 D CB -0.097 40.630 40.800 -0.122 0.000 0.939 415 D HN 0.387 nan 8.370 nan 0.000 0.481 416 L N 0.353 121.551 121.223 -0.043 0.000 3.108 416 L HA 0.234 4.574 4.340 -0.000 0.000 0.251 416 L C 1.167 178.156 176.870 0.198 0.000 1.315 416 L CA -0.126 54.744 54.840 0.051 0.000 1.048 416 L CB 0.468 42.462 42.059 -0.108 0.000 1.432 416 L HN -0.015 nan 8.230 nan 0.000 0.543 417 S N -3.232 112.553 115.700 0.141 0.000 2.535 417 S HA 0.014 4.484 4.470 -0.000 0.000 0.214 417 S C 1.178 175.712 174.600 -0.112 0.000 0.980 417 S CA -0.155 58.137 58.200 0.152 0.000 0.907 417 S CB -0.196 63.123 63.200 0.198 0.000 0.790 417 S HN 0.516 nan 8.310 nan 0.000 0.510 418 N N 3.076 121.683 118.700 -0.156 0.000 2.036 418 N HA -0.078 4.662 4.740 -0.000 0.000 0.195 418 N C -1.332 173.931 175.510 -0.412 0.000 1.037 418 N CA 1.630 54.570 53.050 -0.184 0.000 0.855 418 N CB -0.989 37.464 38.487 -0.058 0.000 1.033 418 N HN 0.415 nan 8.380 nan 0.000 0.423 419 P HA -0.077 nan 4.420 nan 0.000 0.231 419 P C 0.913 177.829 177.300 -0.639 0.000 1.158 419 P CA 1.190 63.510 63.100 -1.300 0.000 0.763 419 P CB -0.056 31.230 31.700 -0.689 0.000 0.805 420 T N -5.493 108.810 114.554 -0.419 0.000 3.086 420 T HA 0.164 4.513 4.350 -0.000 0.000 0.250 420 T C 0.837 175.532 174.700 -0.009 0.000 1.074 420 T CA -0.123 61.800 62.100 -0.296 0.000 0.988 420 T CB -0.150 68.360 68.868 -0.597 0.000 0.988 420 T HN -0.150 nan 8.240 nan 0.000 0.530 421 K N 1.962 122.328 120.400 -0.056 0.000 2.109 421 K HA 0.463 4.782 4.320 -0.000 0.000 0.243 421 K C -2.808 173.818 176.600 0.042 0.000 1.006 421 K CA -2.667 53.609 56.287 -0.019 0.000 0.917 421 K CB 0.150 32.583 32.500 -0.111 0.000 1.081 421 K HN 0.019 nan 8.250 nan 0.000 0.468 422 P HA -0.066 nan 4.420 nan 0.000 0.264 422 P C 0.911 178.231 177.300 0.034 0.000 1.183 422 P CA 0.004 63.120 63.100 0.027 0.000 0.763 422 P CB 0.388 32.091 31.700 0.005 0.000 0.807 423 L N 3.808 125.022 121.223 -0.016 0.000 2.051 423 L HA -0.271 4.068 4.340 -0.000 0.000 0.214 423 L C 2.279 179.063 176.870 -0.144 0.000 1.076 423 L CA 1.968 56.747 54.840 -0.101 0.000 0.758 423 L CB -1.015 40.828 42.059 -0.361 0.000 0.890 423 L HN 0.470 nan 8.230 nan 0.000 0.433 424 Q N -0.924 118.796 119.800 -0.134 0.000 2.096 424 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 424 Q C 2.252 178.196 176.000 -0.093 0.000 0.982 424 Q CA 2.139 57.865 55.803 -0.128 0.000 0.850 424 Q CB -0.133 28.560 28.738 -0.075 0.000 0.901 424 Q HN 0.629 nan 8.270 nan 0.000 0.422 425 L N -0.540 120.663 121.223 -0.032 0.000 2.023 425 L HA -0.184 4.155 4.340 -0.000 0.000 0.205 425 L C 2.517 179.511 176.870 0.207 0.000 1.073 425 L CA 1.175 56.027 54.840 0.020 0.000 0.745 425 L CB -0.855 41.224 42.059 0.033 0.000 0.900 425 L HN 0.308 nan 8.230 nan 0.000 0.435 426 Y N 1.708 122.098 120.300 0.151 0.000 2.069 426 Y HA -0.328 4.222 4.550 -0.000 0.000 0.278 426 Y C 2.715 178.757 175.900 0.237 0.000 1.175 426 Y CA 1.639 59.900 58.100 0.268 0.000 1.134 426 Y CB -0.588 37.980 38.460 0.180 0.000 0.965 426 Y HN 0.069 nan 8.280 nan 0.000 0.498 427 R N -0.184 120.336 120.500 0.034 0.000 2.105 427 R HA -0.202 4.137 4.340 -0.000 0.000 0.239 427 R C 2.309 178.581 176.300 -0.048 0.000 1.135 427 R CA 1.781 57.831 56.100 -0.083 0.000 0.967 427 R CB -0.396 29.773 30.300 -0.218 0.000 0.861 427 R HN 0.553 nan 8.270 nan 0.000 0.442 428 Q N -0.594 119.124 119.800 -0.137 0.000 2.079 428 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 428 Q C 1.856 177.761 176.000 -0.158 0.000 0.974 428 Q CA 1.516 57.115 55.803 -0.340 0.000 0.840 428 Q CB -0.129 28.106 28.738 -0.837 0.000 0.898 428 Q HN 0.473 nan 8.270 nan 0.000 0.430 429 W N 0.600 121.984 121.300 0.140 0.000 2.355 429 W HA -0.166 4.493 4.660 -0.000 0.000 0.309 429 W C 2.495 179.089 176.519 0.125 0.000 1.206 429 W CA 1.111 58.604 57.345 0.247 0.000 1.284 429 W CB -0.333 29.335 29.460 0.347 0.000 1.145 429 W HN 0.080 nan 8.180 nan 0.000 0.502 430 T N 0.088 114.814 114.554 0.288 0.000 2.720 430 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 430 T C 1.036 175.707 174.700 -0.048 0.000 1.037 430 T CA 1.821 63.945 62.100 0.039 0.000 1.144 430 T CB -0.508 68.334 68.868 -0.043 0.000 0.864 430 T HN 0.073 nan 8.240 nan 0.000 0.444 431 D N 0.792 121.186 120.400 -0.011 0.000 2.117 431 D HA -0.025 4.615 4.640 -0.000 0.000 0.197 431 D C 2.410 178.668 176.300 -0.070 0.000 0.987 431 D CA 0.937 54.908 54.000 -0.048 0.000 0.829 431 D CB -0.205 40.560 40.800 -0.058 0.000 0.961 431 D HN 0.335 nan 8.370 nan 0.000 0.460 432 R N -0.033 120.464 120.500 -0.005 0.000 2.066 432 R HA -0.066 4.273 4.340 -0.000 0.000 0.232 432 R C 2.311 178.573 176.300 -0.064 0.000 1.131 432 R CA 0.554 56.676 56.100 0.037 0.000 0.955 432 R CB -0.338 30.082 30.300 0.201 0.000 0.851 432 R HN 0.115 nan 8.270 nan 0.000 0.432 433 I N 0.503 120.968 120.570 -0.176 0.000 2.286 433 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 433 I C 1.758 177.298 176.117 -0.961 0.000 1.115 433 I CA 1.552 62.409 61.300 -0.738 0.000 1.392 433 I CB 0.023 37.355 38.000 -1.112 0.000 1.065 433 I HN 0.135 nan 8.210 nan 0.000 0.418 434 M N -0.551 118.633 119.600 -0.693 0.000 2.254 434 M HA -0.127 4.353 4.480 -0.000 0.000 0.265 434 M C 2.166 178.014 176.300 -0.752 0.000 1.066 434 M CA 1.236 56.043 55.300 -0.822 0.000 1.123 434 M CB -1.379 30.872 32.600 -0.581 0.000 1.388 434 M HN 0.360 nan 8.290 nan 0.000 0.425 435 E N 0.329 120.328 120.200 -0.334 0.000 2.204 435 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 435 E C 1.837 178.396 176.600 -0.068 0.000 0.989 435 E CA 0.949 57.293 56.400 -0.095 0.000 0.824 435 E CB 0.220 29.907 29.700 -0.023 0.000 0.756 435 E HN 0.590 nan 8.360 nan 0.000 0.477 436 E N -0.791 119.320 120.200 -0.150 0.000 2.140 436 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 436 E C 1.665 178.310 176.600 0.075 0.000 0.973 436 E CA 0.193 56.577 56.400 -0.026 0.000 0.829 436 E CB 0.041 29.729 29.700 -0.020 0.000 0.781 436 E HN 0.181 nan 8.360 nan 0.000 0.466 437 F N 0.472 120.281 119.950 -0.236 0.000 2.134 437 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 437 F C 1.984 177.729 175.800 -0.093 0.000 1.097 437 F CA 0.826 58.690 58.000 -0.228 0.000 1.264 437 F CB -0.961 37.817 39.000 -0.370 0.000 1.001 437 F HN 0.104 nan 8.300 nan 0.000 0.479 438 F N 0.041 120.074 119.950 0.138 0.000 2.102 438 F HA -0.099 4.428 4.527 -0.001 0.000 0.298 438 F C -0.220 175.584 175.800 0.006 0.000 1.105 438 F CA 0.770 58.792 58.000 0.037 0.000 1.239 438 F CB -2.703 36.294 39.000 -0.004 0.000 0.991 438 F HN 0.007 nan 8.300 nan 0.000 0.474 439 P HA -0.180 nan 4.420 nan 0.000 0.220 439 P C 1.684 178.999 177.300 0.026 0.000 1.148 439 P CA 1.483 64.638 63.100 0.091 0.000 0.803 439 P CB -0.150 31.592 31.700 0.070 0.000 0.782 440 Q N -0.470 119.329 119.800 -0.001 0.000 2.083 440 Q HA -0.083 4.257 4.340 -0.000 0.000 0.198 440 Q C 2.183 178.167 176.000 -0.028 0.000 0.969 440 Q CA 1.790 57.505 55.803 -0.147 0.000 0.838 440 Q CB -0.961 27.664 28.738 -0.189 0.000 0.900 440 Q HN 0.146 nan 8.270 nan 0.000 0.436 441 G N 0.698 109.536 108.800 0.064 0.000 2.442 441 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 441 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 441 G C 0.947 175.897 174.900 0.083 0.000 1.141 441 G CA 1.083 46.240 45.100 0.095 0.000 0.763 441 G HN 0.371 nan 8.290 nan 0.000 0.554 442 D N 0.417 120.859 120.400 0.070 0.000 2.084 442 D HA -0.057 4.583 4.640 -0.000 0.000 0.194 442 D C 2.674 179.021 176.300 0.079 0.000 0.990 442 D CA 0.471 54.507 54.000 0.059 0.000 0.826 442 D CB -0.227 40.602 40.800 0.049 0.000 0.971 442 D HN 0.074 nan 8.370 nan 0.000 0.453 443 R N 0.906 121.451 120.500 0.075 0.000 2.103 443 R HA -0.142 4.197 4.340 -0.000 0.000 0.242 443 R C 2.103 178.530 176.300 0.213 0.000 1.142 443 R CA 1.024 57.199 56.100 0.126 0.000 0.960 443 R CB -0.474 29.861 30.300 0.060 0.000 0.858 443 R HN 0.487 nan 8.270 nan 0.000 0.439 444 E N -0.221 120.116 120.200 0.229 0.000 2.107 444 E HA -0.131 4.218 4.350 -0.000 0.000 0.191 444 E C 2.151 178.829 176.600 0.129 0.000 0.982 444 E CA 0.486 57.022 56.400 0.227 0.000 0.809 444 E CB -0.127 29.703 29.700 0.217 0.000 0.756 444 E HN 0.234 nan 8.360 nan 0.000 0.459 445 R N 1.141 121.704 120.500 0.106 0.000 2.096 445 R HA -0.159 4.180 4.340 -0.000 0.000 0.235 445 R C 1.924 178.268 176.300 0.073 0.000 1.127 445 R CA 1.415 57.564 56.100 0.082 0.000 0.968 445 R CB 0.108 30.457 30.300 0.081 0.000 0.861 445 R HN 0.187 nan 8.270 nan 0.000 0.440 446 E N -0.249 119.999 120.200 0.081 0.000 2.031 446 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 446 E C 2.023 178.660 176.600 0.062 0.000 0.994 446 E CA 0.816 57.257 56.400 0.069 0.000 0.800 446 E CB -0.043 29.702 29.700 0.075 0.000 0.752 446 E HN 0.162 nan 8.360 nan 0.000 0.447 447 R N -0.325 120.221 120.500 0.077 0.000 2.200 447 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 447 R C 1.488 177.807 176.300 0.032 0.000 1.127 447 R CA 1.083 57.213 56.100 0.050 0.000 0.989 447 R CB -0.460 29.868 30.300 0.048 0.000 0.869 447 R HN 0.466 nan 8.270 nan 0.000 0.459 448 G N 0.323 109.147 108.800 0.041 0.000 2.157 448 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.248 448 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.248 448 G C 0.225 175.140 174.900 0.026 0.000 0.979 448 G CA 0.415 45.533 45.100 0.030 0.000 0.650 448 G HN 0.223 nan 8.290 nan 0.000 0.529 449 M N 0.262 119.881 119.600 0.032 0.000 2.202 449 M HA 0.435 4.915 4.480 -0.000 0.000 0.316 449 M C 0.753 177.075 176.300 0.037 0.000 1.138 449 M CA -0.360 54.954 55.300 0.024 0.000 1.151 449 M CB 0.438 33.051 32.600 0.021 0.000 1.422 449 M HN 0.262 nan 8.290 nan 0.000 0.471 450 E N 1.970 122.186 120.200 0.027 0.000 2.351 450 E HA 0.074 4.424 4.350 -0.000 0.000 0.266 450 E C -0.988 175.639 176.600 0.046 0.000 1.031 450 E CA -0.180 56.238 56.400 0.030 0.000 0.911 450 E CB 0.293 30.004 29.700 0.018 0.000 0.986 450 E HN 0.304 nan 8.360 nan 0.000 0.446 451 I N 4.443 125.044 120.570 0.052 0.000 2.587 451 I HA -0.020 4.149 4.170 -0.000 0.000 0.284 451 I C 0.434 176.578 176.117 0.045 0.000 1.134 451 I CA 0.165 61.502 61.300 0.062 0.000 1.410 451 I CB -0.028 38.011 38.000 0.066 0.000 1.392 451 I HN 0.519 nan 8.210 nan 0.000 0.545 452 S N 8.822 124.546 115.700 0.040 0.000 2.566 452 S HA 0.123 4.593 4.470 -0.000 0.000 0.280 452 S C -1.920 172.672 174.600 -0.013 0.000 1.343 452 S CA -0.594 57.605 58.200 -0.001 0.000 1.036 452 S CB 0.113 63.291 63.200 -0.037 0.000 0.866 452 S HN 0.511 nan 8.310 nan 0.000 0.526 453 P HA 0.074 nan 4.420 nan 0.000 0.271 453 P C 0.481 177.758 177.300 -0.038 0.000 1.218 453 P CA 0.182 63.274 63.100 -0.012 0.000 0.780 453 P CB 0.426 32.118 31.700 -0.014 0.000 0.901 454 M N -0.620 119.004 119.600 0.040 0.000 2.872 454 M HA -0.247 4.233 4.480 -0.000 0.000 0.170 454 M C 0.992 177.386 176.300 0.156 0.000 0.663 454 M CA 1.616 56.972 55.300 0.093 0.000 0.650 454 M CB -2.505 30.117 32.600 0.037 0.000 2.358 454 M HN 0.343 nan 8.290 nan 0.000 0.271 455 C N 0.707 120.045 119.300 0.065 0.000 2.576 455 C HA 0.100 4.560 4.460 -0.000 0.000 0.267 455 C C 0.910 176.091 174.990 0.318 0.000 1.364 455 C CA 0.161 59.272 59.018 0.154 0.000 1.723 455 C CB -1.183 26.548 27.740 -0.014 0.000 1.778 455 C HN 0.425 nan 8.230 nan 0.000 0.572 456 D N 1.239 121.784 120.400 0.241 0.000 2.393 456 D HA 0.063 4.703 4.640 -0.000 0.000 0.232 456 D C 1.389 177.668 176.300 -0.035 0.000 1.192 456 D CA 0.074 54.142 54.000 0.112 0.000 0.882 456 D CB 0.366 41.213 40.800 0.078 0.000 1.038 456 D HN 0.216 nan 8.370 nan 0.000 0.499 457 K N 2.897 123.063 120.400 -0.390 0.000 2.127 457 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 457 K C 0.626 176.787 176.600 -0.732 0.000 1.047 457 K CA 1.284 56.910 56.287 -1.102 0.000 0.927 457 K CB 0.026 31.910 32.500 -1.026 0.000 0.716 457 K HN 0.598 nan 8.250 nan 0.000 0.450 458 H N -0.843 118.109 119.070 -0.197 0.000 2.539 458 H HA 0.152 4.708 4.556 -0.000 0.000 0.269 458 H C 0.294 175.589 175.328 -0.055 0.000 0.980 458 H CA 0.319 56.298 56.048 -0.115 0.000 1.152 458 H CB 0.420 30.139 29.762 -0.072 0.000 1.407 458 H HN 0.236 nan 8.280 nan 0.000 0.564 459 N N 0.392 119.118 118.700 0.044 0.000 2.471 459 N HA 0.209 4.949 4.740 -0.000 0.000 0.270 459 N C -0.447 175.116 175.510 0.088 0.000 1.490 459 N CA 0.015 53.106 53.050 0.068 0.000 0.850 459 N CB 1.445 39.976 38.487 0.074 0.000 1.411 459 N HN 0.094 nan 8.380 nan 0.000 0.488 460 A N 0.255 123.140 122.820 0.107 0.000 2.293 460 A HA 0.665 4.985 4.320 -0.000 0.000 0.302 460 A C 0.283 177.955 177.584 0.146 0.000 1.119 460 A CA -0.183 51.968 52.037 0.189 0.000 0.823 460 A CB 0.635 19.877 19.000 0.404 0.000 1.097 460 A HN 0.072 nan 8.150 nan 0.000 0.491 461 S N 1.665 117.446 115.700 0.135 0.000 2.062 461 S HA 0.224 4.694 4.470 -0.000 0.000 0.163 461 S C 1.168 175.833 174.600 0.108 0.000 1.612 461 S CA -0.490 57.775 58.200 0.108 0.000 1.251 461 S CB 0.510 63.763 63.200 0.089 0.000 1.174 461 S HN 0.535 nan 8.310 nan 0.000 0.428 462 V N 1.674 121.662 119.914 0.124 0.000 2.277 462 V HA -0.334 3.786 4.120 -0.000 0.000 0.255 462 V C 2.335 178.464 176.094 0.059 0.000 1.074 462 V CA 2.211 64.564 62.300 0.088 0.000 1.058 462 V CB -0.621 31.274 31.823 0.120 0.000 0.656 462 V HN 0.524 nan 8.190 nan 0.000 0.449 463 E N 0.039 120.318 120.200 0.131 0.000 2.031 463 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 463 E C 2.218 178.880 176.600 0.102 0.000 0.994 463 E CA 1.328 57.844 56.400 0.192 0.000 0.800 463 E CB -0.361 29.455 29.700 0.194 0.000 0.752 463 E HN 0.592 nan 8.360 nan 0.000 0.447 464 K N 0.323 120.778 120.400 0.092 0.000 2.063 464 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 464 K C 2.367 179.023 176.600 0.094 0.000 1.048 464 K CA 1.426 57.767 56.287 0.091 0.000 0.928 464 K CB -0.218 32.336 32.500 0.090 0.000 0.713 464 K HN -0.039 nan 8.250 nan 0.000 0.442 465 S N 1.020 116.768 115.700 0.081 0.000 2.370 465 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 465 S C 1.926 176.583 174.600 0.094 0.000 1.033 465 S CA 1.185 59.440 58.200 0.092 0.000 1.011 465 S CB -0.156 63.079 63.200 0.060 0.000 0.852 465 S HN 0.268 nan 8.310 nan 0.000 0.457 466 Q N 0.643 120.433 119.800 -0.017 0.000 2.079 466 Q HA -0.004 4.335 4.340 -0.000 0.000 0.200 466 Q C 2.476 178.539 176.000 0.105 0.000 0.974 466 Q CA 0.977 56.762 55.803 -0.030 0.000 0.840 466 Q CB -0.924 27.476 28.738 -0.565 0.000 0.898 466 Q HN 0.451 nan 8.270 nan 0.000 0.430 467 V N 0.454 120.415 119.914 0.078 0.000 2.407 467 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 467 V C 2.288 178.389 176.094 0.012 0.000 1.055 467 V CA 1.958 64.306 62.300 0.080 0.000 1.049 467 V CB -1.216 30.654 31.823 0.079 0.000 0.662 467 V HN 0.435 nan 8.190 nan 0.000 0.455 468 G N -0.892 107.951 108.800 0.073 0.000 2.404 468 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.215 468 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.215 468 G C 1.530 176.514 174.900 0.140 0.000 1.174 468 G CA 0.839 45.984 45.100 0.074 0.000 0.780 468 G HN 0.448 nan 8.290 nan 0.000 0.537 469 F N 1.670 121.669 119.950 0.081 0.000 2.126 469 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 469 F C 2.400 178.230 175.800 0.050 0.000 1.096 469 F CA 1.011 59.065 58.000 0.090 0.000 1.255 469 F CB -0.214 38.825 39.000 0.064 0.000 0.997 469 F HN 0.118 nan 8.300 nan 0.000 0.479 470 I N -0.261 120.282 120.570 -0.045 0.000 2.286 470 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 470 I C 2.012 178.059 176.117 -0.117 0.000 1.104 470 I CA 1.326 62.552 61.300 -0.123 0.000 1.397 470 I CB -0.601 37.412 38.000 0.022 0.000 1.072 470 I HN 0.013 nan 8.210 nan 0.000 0.417 471 D N 0.390 120.649 120.400 -0.236 0.000 2.117 471 D HA -0.177 4.462 4.640 -0.000 0.000 0.197 471 D C 2.004 178.098 176.300 -0.343 0.000 0.987 471 D CA 1.720 55.485 54.000 -0.390 0.000 0.829 471 D CB -0.188 40.189 40.800 -0.705 0.000 0.961 471 D HN 0.365 nan 8.370 nan 0.000 0.460 472 Y N -0.394 119.938 120.300 0.053 0.000 2.476 472 Y HA 0.108 4.658 4.550 -0.000 0.000 0.283 472 Y C 2.031 177.962 175.900 0.051 0.000 1.109 472 Y CA 0.125 58.266 58.100 0.067 0.000 1.246 472 Y CB 0.247 38.758 38.460 0.084 0.000 1.068 472 Y HN -0.051 nan 8.280 nan 0.000 0.552 473 I N -2.050 118.540 120.570 0.033 0.000 3.632 473 I HA 0.002 4.171 4.170 -0.000 0.000 0.246 473 I C 2.090 178.106 176.117 -0.168 0.000 1.125 473 I CA 0.440 61.659 61.300 -0.136 0.000 1.519 473 I CB -1.142 36.639 38.000 -0.364 0.000 1.555 473 I HN -0.108 nan 8.210 nan 0.000 0.452 474 V N 1.835 121.518 119.914 -0.384 0.000 2.255 474 V HA -0.299 3.820 4.120 -0.000 0.000 0.247 474 V C 2.635 178.785 176.094 0.092 0.000 1.051 474 V CA 2.342 64.534 62.300 -0.181 0.000 1.018 474 V CB -1.145 30.474 31.823 -0.340 0.000 0.641 474 V HN 0.487 nan 8.190 nan 0.000 0.445 475 H N 0.903 119.972 119.070 -0.002 0.000 2.321 475 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 475 H C 0.106 175.505 175.328 0.118 0.000 1.087 475 H CA 2.270 58.361 56.048 0.073 0.000 1.319 475 H CB -1.061 28.709 29.762 0.014 0.000 1.379 475 H HN 0.316 nan 8.280 nan 0.000 0.501 476 P HA -0.160 nan 4.420 nan 0.000 0.216 476 P C 1.927 179.308 177.300 0.135 0.000 1.153 476 P CA 1.050 64.269 63.100 0.198 0.000 0.858 476 P CB -0.162 31.665 31.700 0.212 0.000 0.789 477 L N -1.822 119.485 121.223 0.140 0.000 1.988 477 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 477 L C 2.102 178.965 176.870 -0.012 0.000 1.071 477 L CA 1.759 56.643 54.840 0.073 0.000 0.744 477 L CB -1.481 40.618 42.059 0.066 0.000 0.893 477 L HN -0.061 nan 8.230 nan 0.000 0.433 478 W N 0.514 121.798 121.300 -0.027 0.000 2.374 478 W HA -0.152 4.508 4.660 -0.000 0.000 0.288 478 W C 2.661 179.156 176.519 -0.040 0.000 1.218 478 W CA 1.551 58.878 57.345 -0.030 0.000 1.245 478 W CB -0.115 29.268 29.460 -0.128 0.000 1.126 478 W HN 0.357 nan 8.180 nan 0.000 0.545 479 E N -0.351 119.876 120.200 0.045 0.000 2.077 479 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 479 E C 1.857 178.500 176.600 0.071 0.000 0.989 479 E CA 2.067 58.461 56.400 -0.010 0.000 0.800 479 E CB -0.204 29.462 29.700 -0.057 0.000 0.746 479 E HN 0.081 nan 8.360 nan 0.000 0.452 480 T N 0.797 115.396 114.554 0.076 0.000 2.746 480 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 480 T C 1.248 175.984 174.700 0.060 0.000 1.039 480 T CA 1.157 63.292 62.100 0.058 0.000 1.142 480 T CB -0.478 68.421 68.868 0.052 0.000 0.866 480 T HN 0.442 nan 8.240 nan 0.000 0.444 481 W N 2.137 123.387 121.300 -0.083 0.000 2.358 481 W HA -0.090 4.569 4.660 -0.000 0.000 0.303 481 W C 2.460 178.965 176.519 -0.023 0.000 1.208 481 W CA 1.164 58.442 57.345 -0.111 0.000 1.274 481 W CB -0.504 28.776 29.460 -0.300 0.000 1.138 481 W HN 0.301 nan 8.180 nan 0.000 0.515 482 A N 0.628 123.532 122.820 0.141 0.000 1.978 482 A HA -0.257 4.062 4.320 -0.000 0.000 0.220 482 A C 1.585 179.160 177.584 -0.016 0.000 1.170 482 A CA 2.299 54.377 52.037 0.068 0.000 0.636 482 A CB -1.018 18.057 19.000 0.125 0.000 0.810 482 A HN 0.295 nan 8.150 nan 0.000 0.448 483 D N -0.738 119.655 120.400 -0.011 0.000 2.084 483 D HA -0.104 4.535 4.640 -0.000 0.000 0.196 483 D C 1.837 178.083 176.300 -0.091 0.000 0.985 483 D CA 1.202 55.197 54.000 -0.008 0.000 0.826 483 D CB -0.274 40.514 40.800 -0.021 0.000 0.978 483 D HN 0.294 nan 8.370 nan 0.000 0.456 484 L N 0.436 121.529 121.223 -0.217 0.000 2.043 484 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 484 L C 1.687 178.352 176.870 -0.341 0.000 1.075 484 L CA 1.416 56.069 54.840 -0.311 0.000 0.752 484 L CB -0.236 41.537 42.059 -0.478 0.000 0.891 484 L HN 0.136 nan 8.230 nan 0.000 0.432 485 V N -3.197 116.446 119.914 -0.451 0.000 3.249 485 V HA 0.172 4.292 4.120 -0.000 0.000 0.338 485 V C 0.956 176.951 176.094 -0.164 0.000 1.363 485 V CA -0.660 61.437 62.300 -0.337 0.000 1.205 485 V CB -1.517 30.038 31.823 -0.448 0.000 1.164 485 V HN 0.381 nan 8.190 nan 0.000 0.458 486 H N 4.511 123.476 119.070 -0.175 0.000 3.167 486 H HA 0.087 4.642 4.556 -0.000 0.000 0.306 486 H C -1.917 173.363 175.328 -0.081 0.000 0.965 486 H CA 0.195 56.180 56.048 -0.105 0.000 1.408 486 H CB 1.609 31.319 29.762 -0.086 0.000 1.406 486 H HN 0.402 nan 8.280 nan 0.000 0.576 487 P HA 0.146 nan 4.420 nan 0.000 0.285 487 P C -0.032 177.079 177.300 -0.315 0.000 1.758 487 P CA -0.356 62.290 63.100 -0.757 0.000 1.278 487 P CB 0.465 31.560 31.700 -1.009 0.000 1.620 488 D N 1.349 121.631 120.400 -0.197 0.000 2.221 488 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 488 D C 1.579 177.818 176.300 -0.103 0.000 0.982 488 D CA 1.268 55.197 54.000 -0.119 0.000 0.857 488 D CB -0.134 40.623 40.800 -0.072 0.000 0.934 488 D HN 0.279 nan 8.370 nan 0.000 0.475 489 A N 0.250 123.021 122.820 -0.081 0.000 2.345 489 A HA 0.030 4.350 4.320 -0.000 0.000 0.225 489 A C 1.867 179.404 177.584 -0.078 0.000 1.243 489 A CA 0.004 52.025 52.037 -0.026 0.000 0.875 489 A CB 0.122 19.240 19.000 0.196 0.000 0.929 489 A HN -0.064 nan 8.150 nan 0.000 0.502 490 Q N 1.059 120.787 119.800 -0.121 0.000 2.096 490 Q HA -0.194 4.145 4.340 -0.000 0.000 0.204 490 Q C 1.181 177.122 176.000 -0.098 0.000 0.982 490 Q CA 2.314 58.054 55.803 -0.106 0.000 0.850 490 Q CB -0.218 28.441 28.738 -0.132 0.000 0.901 490 Q HN 0.623 nan 8.270 nan 0.000 0.422 491 D N -0.567 119.760 120.400 -0.122 0.000 2.117 491 D HA -0.114 4.525 4.640 -0.000 0.000 0.198 491 D C 1.934 178.135 176.300 -0.165 0.000 0.982 491 D CA 1.213 55.141 54.000 -0.119 0.000 0.828 491 D CB -0.117 40.615 40.800 -0.114 0.000 0.967 491 D HN 0.361 nan 8.370 nan 0.000 0.464 492 I N 0.884 121.286 120.570 -0.279 0.000 2.208 492 I HA -0.239 3.930 4.170 -0.000 0.000 0.245 492 I C 2.638 178.569 176.117 -0.310 0.000 1.097 492 I CA 0.639 61.688 61.300 -0.419 0.000 1.363 492 I CB -0.199 37.363 38.000 -0.731 0.000 1.051 492 I HN 0.015 nan 8.210 nan 0.000 0.413 493 L N 0.528 121.635 121.223 -0.193 0.000 2.017 493 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 493 L C 2.258 179.095 176.870 -0.056 0.000 1.073 493 L CA 1.655 56.428 54.840 -0.113 0.000 0.745 493 L CB -0.508 41.531 42.059 -0.033 0.000 0.894 493 L HN 0.307 nan 8.230 nan 0.000 0.432 494 D N -0.827 119.547 120.400 -0.044 0.000 2.104 494 D HA -0.173 4.466 4.640 -0.000 0.000 0.194 494 D C 2.040 178.339 176.300 -0.002 0.000 0.994 494 D CA 1.856 55.853 54.000 -0.006 0.000 0.830 494 D CB -0.290 40.504 40.800 -0.011 0.000 0.959 494 D HN 0.311 nan 8.370 nan 0.000 0.452 495 T N 1.512 116.044 114.554 -0.036 0.000 2.720 495 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 495 T C 1.949 176.643 174.700 -0.009 0.000 1.037 495 T CA 0.640 62.730 62.100 -0.016 0.000 1.144 495 T CB -0.392 68.460 68.868 -0.027 0.000 0.864 495 T HN 0.036 nan 8.240 nan 0.000 0.444 496 L N 1.644 122.824 121.223 -0.070 0.000 1.989 496 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 496 L C 2.268 179.180 176.870 0.070 0.000 1.071 496 L CA 1.865 56.668 54.840 -0.060 0.000 0.749 496 L CB -0.737 41.235 42.059 -0.145 0.000 0.890 496 L HN 0.291 nan 8.230 nan 0.000 0.431 497 E N -0.789 119.470 120.200 0.098 0.000 2.153 497 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 497 E C 1.734 178.406 176.600 0.119 0.000 0.988 497 E CA 1.134 57.610 56.400 0.126 0.000 0.811 497 E CB -0.186 29.588 29.700 0.124 0.000 0.746 497 E HN 0.583 nan 8.360 nan 0.000 0.466 498 D N 0.738 121.203 120.400 0.108 0.000 2.097 498 D HA -0.096 4.543 4.640 -0.000 0.000 0.197 498 D C 1.666 178.086 176.300 0.201 0.000 0.984 498 D CA 0.724 54.800 54.000 0.127 0.000 0.826 498 D CB -0.324 40.532 40.800 0.093 0.000 0.973 498 D HN 0.071 nan 8.370 nan 0.000 0.460 499 N N 0.922 119.753 118.700 0.219 0.000 2.205 499 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 499 N C 1.769 177.571 175.510 0.488 0.000 1.015 499 N CA 0.421 53.693 53.050 0.371 0.000 0.862 499 N CB -0.183 38.565 38.487 0.436 0.000 0.986 499 N HN 0.273 nan 8.380 nan 0.000 0.429 500 R N 1.221 121.925 120.500 0.340 0.000 2.073 500 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 500 R C 1.278 177.742 176.300 0.274 0.000 1.134 500 R CA 1.113 57.395 56.100 0.304 0.000 0.952 500 R CB 0.132 30.533 30.300 0.168 0.000 0.850 500 R HN 0.055 nan 8.270 nan 0.000 0.433 501 E N -0.179 120.150 120.200 0.216 0.000 2.110 501 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 501 E C 1.441 178.147 176.600 0.178 0.000 0.988 501 E CA 1.007 57.502 56.400 0.159 0.000 0.804 501 E CB -0.464 29.310 29.700 0.122 0.000 0.745 501 E HN 0.471 nan 8.360 nan 0.000 0.458 502 W N 0.619 121.959 121.300 0.066 0.000 2.354 502 W HA -0.255 4.404 4.660 -0.001 0.000 0.315 502 W C 2.031 178.526 176.519 -0.039 0.000 1.206 502 W CA 1.619 58.956 57.345 -0.013 0.000 1.290 502 W CB -0.677 28.746 29.460 -0.062 0.000 1.152 502 W HN 0.055 nan 8.180 nan 0.000 0.489 503 Y N 0.674 121.160 120.300 0.310 0.000 2.274 503 Y HA -0.296 4.253 4.550 -0.000 0.000 0.290 503 Y C 2.666 178.541 175.900 -0.042 0.000 1.145 503 Y CA 2.282 60.450 58.100 0.112 0.000 1.203 503 Y CB -1.151 37.450 38.460 0.236 0.000 0.984 503 Y HN 0.104 nan 8.280 nan 0.000 0.533 504 Q N -0.031 119.860 119.800 0.151 0.000 2.061 504 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 504 Q C 2.265 178.243 176.000 -0.036 0.000 0.984 504 Q CA 2.456 58.297 55.803 0.063 0.000 0.846 504 Q CB -0.462 28.314 28.738 0.064 0.000 0.902 504 Q HN 0.305 nan 8.270 nan 0.000 0.421 505 S N -0.458 115.173 115.700 -0.115 0.000 2.382 505 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 505 S C 1.840 176.293 174.600 -0.246 0.000 1.027 505 S CA 1.531 59.622 58.200 -0.181 0.000 0.991 505 S CB -0.566 62.489 63.200 -0.241 0.000 0.823 505 S HN 0.552 nan 8.310 nan 0.000 0.469 506 T N 2.080 116.407 114.554 -0.378 0.000 3.051 506 T HA 0.136 4.486 4.350 -0.000 0.000 0.269 506 T C 0.691 175.297 174.700 -0.157 0.000 1.127 506 T CA 0.375 62.251 62.100 -0.373 0.000 1.107 506 T CB -0.418 68.092 68.868 -0.597 0.000 0.898 506 T HN 0.344 nan 8.240 nan 0.000 0.517 507 I N 3.112 123.634 120.570 -0.080 0.000 2.664 507 I HA 0.085 4.254 4.170 -0.000 0.000 0.284 507 I C -2.170 173.930 176.117 -0.028 0.000 1.154 507 I CA -2.021 59.269 61.300 -0.017 0.000 1.402 507 I CB 0.200 38.209 38.000 0.014 0.000 1.395 507 I HN -0.102 nan 8.210 nan 0.000 0.545 508 P HA -0.095 nan 4.420 nan 0.000 0.261 508 P C -0.695 176.600 177.300 -0.009 0.000 1.173 508 P CA 0.197 63.287 63.100 -0.016 0.000 0.760 508 P CB 0.308 32.007 31.700 -0.002 0.000 0.783 509 Q N 2.075 121.867 119.800 -0.015 0.000 2.834 509 Q HA 0.330 4.670 4.340 -0.000 0.000 0.271 509 Q C -0.127 175.869 176.000 -0.005 0.000 1.196 509 Q CA -0.046 55.752 55.803 -0.009 0.000 1.063 509 Q CB 0.307 29.036 28.738 -0.015 0.000 1.265 509 Q HN 0.556 nan 8.270 nan 0.000 0.526 510 S N 0.000 115.700 115.700 0.000 0.000 2.498 510 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 510 S CA 0.000 58.201 58.200 0.002 0.000 1.107 510 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 510 S HN 0.000 nan 8.310 nan 0.000 0.517