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 3kkt_1_A DATA FIRST_RESID 163 DATA SEQUENCE EDHLAKELED LNKWGLNIFN VAGYSHNRPL TCIMYAIFQE RDLLKTFRIS DATA SEQUENCE SDTFITYMMT LEDHYHSDVA YHNSLHAADV AQSTHVLLST PALDAVFTDL DATA SEQUENCE EILAAIFAAA IHDVDHPGVS NQFLINTNSE LALMYNDESV LENHHLAVGF DATA SEQUENCE KLLQEEHCDI FMNLTKKQRQ TLRKMVIDMV LATDMSKHMS LLADLKTMVE DATA SEQUENCE TKKVTSSGVL LLDNYTDRIQ VLRNMVHCAD LSNPTKSLEL YRQWTDRIME DATA SEQUENCE EFFQQGDKER ERGMEISPMc DKHTASVEKS QVGFIDYIVH PLWETWADLV DATA SEQUENCE QPDAQDILDT LEDNRNWYQS MIPQSPSPPL DEQNRDcQGL MEKFQFE 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 163 E HA 0.000 nan 4.350 nan 0.000 0.291 163 E C 0.000 176.577 176.600 -0.038 0.000 1.382 163 E CA 0.000 56.403 56.400 0.005 0.000 0.976 163 E CB 0.000 29.708 29.700 0.013 0.000 0.812 164 D N -0.841 119.505 120.400 -0.090 0.000 2.479 164 D HA 0.048 4.684 4.640 -0.006 0.000 0.221 164 D C 0.970 177.120 176.300 -0.251 0.000 1.104 164 D CA 0.253 54.162 54.000 -0.152 0.000 0.849 164 D CB 0.358 41.054 40.800 -0.174 0.000 1.072 164 D HN 0.117 nan 8.370 nan 0.000 0.502 165 H N 0.575 119.459 119.070 -0.310 0.000 2.428 165 H HA -0.056 4.496 4.556 -0.006 0.000 0.296 165 H C 2.129 177.195 175.328 -0.437 0.000 1.062 165 H CA 0.511 56.235 56.048 -0.540 0.000 1.350 165 H CB 0.420 29.463 29.762 -1.199 0.000 1.403 165 H HN 0.196 nan 8.280 nan 0.000 0.533 166 L N 0.951 122.082 121.223 -0.153 0.000 2.046 166 L HA -0.121 4.215 4.340 -0.006 0.000 0.208 166 L C 2.590 179.471 176.870 0.018 0.000 1.077 166 L CA 1.734 56.588 54.840 0.023 0.000 0.747 166 L CB -0.676 41.429 42.059 0.078 0.000 0.896 166 L HN 0.152 nan 8.230 nan 0.000 0.432 167 A N -0.602 122.206 122.820 -0.020 0.000 1.908 167 A HA -0.300 4.016 4.320 -0.006 0.000 0.218 167 A C 2.441 180.022 177.584 -0.006 0.000 1.181 167 A CA 2.126 54.157 52.037 -0.009 0.000 0.627 167 A CB -0.643 18.339 19.000 -0.030 0.000 0.818 167 A HN 0.500 nan 8.150 nan 0.000 0.445 168 K N -0.622 119.758 120.400 -0.034 0.000 2.097 168 K HA -0.178 4.138 4.320 -0.006 0.000 0.205 168 K C 1.951 178.569 176.600 0.031 0.000 1.050 168 K CA 1.667 57.946 56.287 -0.014 0.000 0.938 168 K CB -0.104 32.371 32.500 -0.042 0.000 0.718 168 K HN 0.391 nan 8.250 nan 0.000 0.442 169 E N 0.600 120.833 120.200 0.053 0.000 2.152 169 E HA -0.050 4.296 4.350 -0.006 0.000 0.192 169 E C 1.447 178.096 176.600 0.080 0.000 0.983 169 E CA 0.836 57.291 56.400 0.092 0.000 0.818 169 E CB 0.026 29.817 29.700 0.153 0.000 0.758 169 E HN 0.316 nan 8.360 nan 0.000 0.467 170 L N 0.694 121.958 121.223 0.069 0.000 2.622 170 L HA -0.012 4.324 4.340 -0.006 0.000 0.233 170 L C 1.534 178.441 176.870 0.061 0.000 1.156 170 L CA 0.495 55.374 54.840 0.066 0.000 0.866 170 L CB -0.245 41.852 42.059 0.064 0.000 0.980 170 L HN 0.175 nan 8.230 nan 0.000 0.448 171 E N 0.118 120.352 120.200 0.057 0.000 2.274 171 E HA -0.146 4.200 4.350 -0.006 0.000 0.194 171 E C 0.619 177.262 176.600 0.070 0.000 0.996 171 E CA 0.717 57.151 56.400 0.056 0.000 0.840 171 E CB 0.146 29.872 29.700 0.044 0.000 0.772 171 E HN 0.488 nan 8.360 nan 0.000 0.491 172 D N 0.553 120.999 120.400 0.077 0.000 2.319 172 D HA -0.028 4.608 4.640 -0.006 0.000 0.230 172 D C 1.550 177.915 176.300 0.109 0.000 1.094 172 D CA -0.033 54.021 54.000 0.091 0.000 0.856 172 D CB 0.123 40.975 40.800 0.087 0.000 0.915 172 D HN 0.072 nan 8.370 nan 0.000 0.517 173 L N 1.399 122.686 121.223 0.107 0.000 1.997 173 L HA -0.220 4.116 4.340 -0.006 0.000 0.216 173 L C 1.102 178.105 176.870 0.222 0.000 1.074 173 L CA 1.782 56.697 54.840 0.124 0.000 0.763 173 L CB -0.480 41.631 42.059 0.086 0.000 0.890 173 L HN -0.052 nan 8.230 nan 0.000 0.434 174 N N -0.104 118.736 118.700 0.233 0.000 2.434 174 N HA 0.016 4.752 4.740 -0.006 0.000 0.196 174 N C -0.175 175.450 175.510 0.192 0.000 1.183 174 N CA 0.448 53.646 53.050 0.246 0.000 0.849 174 N CB -0.111 38.485 38.487 0.181 0.000 0.992 174 N HN 0.490 nan 8.380 nan 0.000 0.460 175 K N -0.759 119.757 120.400 0.193 0.000 2.203 175 K HA 0.155 4.471 4.320 -0.006 0.000 0.251 175 K C 0.270 177.023 176.600 0.255 0.000 0.944 175 K CA -0.808 55.602 56.287 0.205 0.000 0.829 175 K CB 1.908 34.502 32.500 0.157 0.000 1.125 175 K HN 0.025 nan 8.250 nan 0.000 0.430 176 W N 2.025 123.363 121.300 0.064 0.000 2.402 176 W HA -0.061 4.595 4.660 -0.006 0.000 0.286 176 W C 0.982 177.535 176.519 0.057 0.000 1.221 176 W CA 1.577 58.954 57.345 0.053 0.000 1.257 176 W CB 0.331 29.806 29.460 0.025 0.000 1.120 176 W HN 0.857 nan 8.180 nan 0.000 0.551 177 G N 1.120 110.049 108.800 0.216 0.000 3.061 177 G HA2 -0.019 3.937 3.960 -0.006 0.000 0.208 177 G HA3 -0.019 3.937 3.960 -0.006 0.000 0.208 177 G C 0.202 175.149 174.900 0.078 0.000 1.175 177 G CA -0.453 44.722 45.100 0.125 0.000 0.812 177 G HN 0.086 nan 8.290 nan 0.000 0.523 178 L N 0.991 122.251 121.223 0.062 0.000 2.513 178 L HA 0.167 4.503 4.340 -0.006 0.000 0.272 178 L C 0.145 177.047 176.870 0.053 0.000 1.187 178 L CA -0.313 54.562 54.840 0.058 0.000 0.895 178 L CB 0.536 42.627 42.059 0.053 0.000 1.147 178 L HN -0.022 nan 8.230 nan 0.000 0.483 179 N N 5.080 123.825 118.700 0.075 0.000 2.602 179 N HA -0.007 4.730 4.740 -0.006 0.000 0.238 179 N C 0.946 176.508 175.510 0.086 0.000 1.084 179 N CA -0.121 52.989 53.050 0.100 0.000 0.952 179 N CB 0.564 39.109 38.487 0.096 0.000 1.244 179 N HN 0.788 nan 8.380 nan 0.000 0.512 180 I N 3.263 123.857 120.570 0.041 0.000 2.454 180 I HA -0.147 4.019 4.170 -0.006 0.000 0.254 180 I C 1.177 177.204 176.117 -0.150 0.000 1.156 180 I CA 1.219 62.481 61.300 -0.064 0.000 1.433 180 I CB -0.154 37.785 38.000 -0.101 0.000 1.082 180 I HN 0.389 nan 8.210 nan 0.000 0.432 181 F N 0.543 120.429 119.950 -0.107 0.000 2.216 181 F HA -0.203 4.321 4.527 -0.006 0.000 0.300 181 F C 2.291 177.999 175.800 -0.152 0.000 1.085 181 F CA 1.244 59.138 58.000 -0.177 0.000 1.326 181 F CB -0.840 38.004 39.000 -0.260 0.000 1.027 181 F HN 0.169 nan 8.300 nan 0.000 0.497 182 N N 0.130 118.876 118.700 0.077 0.000 2.171 182 N HA -0.132 4.604 4.740 -0.006 0.000 0.184 182 N C 2.260 177.772 175.510 0.004 0.000 1.021 182 N CA 1.413 54.466 53.050 0.006 0.000 0.854 182 N CB -0.975 37.578 38.487 0.110 0.000 0.994 182 N HN 0.292 nan 8.380 nan 0.000 0.426 183 V N 0.866 120.827 119.914 0.078 0.000 2.594 183 V HA -0.070 4.046 4.120 -0.006 0.000 0.253 183 V C 2.084 178.192 176.094 0.023 0.000 1.069 183 V CA 1.846 64.211 62.300 0.108 0.000 1.082 183 V CB -0.774 31.101 31.823 0.086 0.000 0.680 183 V HN 0.233 nan 8.190 nan 0.000 0.469 184 A N 0.837 123.624 122.820 -0.055 0.000 1.865 184 A HA -0.055 4.261 4.320 -0.006 0.000 0.217 184 A C 2.452 179.972 177.584 -0.106 0.000 1.191 184 A CA 2.126 54.111 52.037 -0.088 0.000 0.623 184 A CB -1.669 17.257 19.000 -0.123 0.000 0.826 184 A HN 0.776 nan 8.150 nan 0.000 0.444 185 G N -2.078 106.598 108.800 -0.207 0.000 2.432 185 G HA2 -0.152 3.804 3.960 -0.006 0.000 0.219 185 G HA3 -0.152 3.804 3.960 -0.006 0.000 0.219 185 G C 1.198 175.926 174.900 -0.287 0.000 1.135 185 G CA 1.193 46.095 45.100 -0.330 0.000 0.767 185 G HN 0.590 nan 8.290 nan 0.000 0.550 186 Y N 0.886 121.199 120.300 0.022 0.000 2.457 186 Y HA 0.197 4.743 4.550 -0.007 0.000 0.263 186 Y C 2.394 178.330 175.900 0.060 0.000 1.164 186 Y CA 0.002 58.131 58.100 0.049 0.000 1.274 186 Y CB 0.241 38.738 38.460 0.062 0.000 1.097 186 Y HN 0.232 nan 8.280 nan 0.000 0.523 187 S N -1.590 114.199 115.700 0.148 0.000 2.577 187 S HA 0.025 4.491 4.470 -0.006 0.000 0.219 187 S C 0.450 175.140 174.600 0.149 0.000 0.962 187 S CA 0.028 58.298 58.200 0.117 0.000 0.921 187 S CB -0.738 62.499 63.200 0.061 0.000 0.789 187 S HN 0.611 nan 8.310 nan 0.000 0.497 188 H N 1.882 120.961 119.070 0.015 0.000 2.826 188 H HA -0.176 4.376 4.556 -0.006 0.000 0.306 188 H C -0.059 175.255 175.328 -0.023 0.000 1.235 188 H CA 0.684 56.730 56.048 -0.003 0.000 1.150 188 H CB -1.533 28.230 29.762 0.002 0.000 1.409 188 H HN 0.584 nan 8.280 nan 0.000 0.420 189 N N -0.196 118.464 118.700 -0.067 0.000 2.758 189 N HA -0.196 4.540 4.740 -0.006 0.000 0.248 189 N C -0.152 175.324 175.510 -0.056 0.000 1.076 189 N CA 1.561 54.556 53.050 -0.091 0.000 0.696 189 N CB -0.540 37.861 38.487 -0.143 0.000 0.979 189 N HN 0.699 nan 8.380 nan 0.000 0.550 190 R N -0.309 120.174 120.500 -0.027 0.000 2.583 190 R HA 0.259 4.595 4.340 -0.006 0.000 0.282 190 R C -1.912 174.368 176.300 -0.033 0.000 1.288 190 R CA -0.680 55.404 56.100 -0.027 0.000 1.415 190 R CB 0.702 31.006 30.300 0.006 0.000 1.331 190 R HN 0.080 nan 8.270 nan 0.000 0.719 191 P HA -0.130 nan 4.420 nan 0.000 0.222 191 P C 1.028 178.291 177.300 -0.062 0.000 1.153 191 P CA 0.523 63.589 63.100 -0.055 0.000 0.798 191 P CB 0.451 32.096 31.700 -0.092 0.000 0.796 192 L N 0.320 121.481 121.223 -0.103 0.000 2.023 192 L HA -0.048 4.288 4.340 -0.006 0.000 0.205 192 L C 2.250 179.091 176.870 -0.048 0.000 1.073 192 L CA 2.290 57.063 54.840 -0.111 0.000 0.745 192 L CB -1.680 40.258 42.059 -0.202 0.000 0.900 192 L HN -0.125 nan 8.230 nan 0.000 0.435 193 T N -0.980 113.541 114.554 -0.055 0.000 2.684 193 T HA -0.286 4.060 4.350 -0.006 0.000 0.267 193 T C 2.051 176.803 174.700 0.086 0.000 1.036 193 T CA 1.596 63.680 62.100 -0.027 0.000 1.148 193 T CB -0.981 67.850 68.868 -0.061 0.000 0.863 193 T HN 0.645 nan 8.240 nan 0.000 0.436 194 C N 0.853 120.188 119.300 0.058 0.000 2.388 194 C HA -0.098 4.358 4.460 -0.006 0.000 0.277 194 C C 2.545 177.621 174.990 0.144 0.000 1.210 194 C CA 0.665 59.741 59.018 0.096 0.000 1.743 194 C CB -1.325 26.450 27.740 0.059 0.000 2.047 194 C HN 0.535 nan 8.230 nan 0.000 0.458 195 I N 0.606 121.230 120.570 0.090 0.000 2.394 195 I HA -0.142 4.024 4.170 -0.006 0.000 0.251 195 I C 2.370 178.569 176.117 0.135 0.000 1.136 195 I CA 1.608 62.957 61.300 0.082 0.000 1.425 195 I CB -0.321 37.695 38.000 0.027 0.000 1.079 195 I HN 0.329 nan 8.210 nan 0.000 0.425 196 M N -1.416 118.294 119.600 0.183 0.000 2.175 196 M HA -0.227 4.249 4.480 -0.006 0.000 0.264 196 M C 2.327 178.878 176.300 0.418 0.000 1.063 196 M CA 1.667 57.148 55.300 0.301 0.000 1.119 196 M CB -1.344 31.383 32.600 0.212 0.000 1.377 196 M HN 0.286 nan 8.290 nan 0.000 0.415 197 Y N 1.073 121.550 120.300 0.295 0.000 2.181 197 Y HA -0.156 4.390 4.550 -0.006 0.000 0.288 197 Y C 2.421 178.363 175.900 0.069 0.000 1.146 197 Y CA 1.840 60.043 58.100 0.171 0.000 1.164 197 Y CB -0.309 38.271 38.460 0.200 0.000 0.982 197 Y HN 0.217 nan 8.280 nan 0.000 0.515 198 A N 0.215 123.143 122.820 0.181 0.000 1.858 198 A HA -0.190 4.126 4.320 -0.006 0.000 0.216 198 A C 2.282 179.853 177.584 -0.021 0.000 1.190 198 A CA 2.023 54.097 52.037 0.063 0.000 0.617 198 A CB -1.146 17.897 19.000 0.073 0.000 0.827 198 A HN 0.521 nan 8.150 nan 0.000 0.443 199 I N -1.817 118.752 120.570 -0.001 0.000 2.163 199 I HA -0.263 3.903 4.170 -0.006 0.000 0.243 199 I C 2.222 178.352 176.117 0.021 0.000 1.085 199 I CA 1.437 62.675 61.300 -0.103 0.000 1.347 199 I CB -0.342 37.634 38.000 -0.041 0.000 1.044 199 I HN 0.296 nan 8.210 nan 0.000 0.408 200 F N 0.798 120.658 119.950 -0.151 0.000 2.269 200 F HA -0.195 4.329 4.527 -0.005 0.000 0.301 200 F C 2.605 178.254 175.800 -0.253 0.000 1.082 200 F CA 1.308 59.185 58.000 -0.206 0.000 1.360 200 F CB -0.539 38.208 39.000 -0.421 0.000 1.041 200 F HN 0.133 nan 8.300 nan 0.000 0.512 201 Q N -0.608 119.105 119.800 -0.145 0.000 2.096 201 Q HA -0.186 4.151 4.340 -0.006 0.000 0.197 201 Q C 2.027 177.980 176.000 -0.078 0.000 0.964 201 Q CA 1.244 56.944 55.803 -0.172 0.000 0.838 201 Q CB -0.226 28.371 28.738 -0.236 0.000 0.906 201 Q HN 0.272 nan 8.270 nan 0.000 0.444 202 E N 1.023 121.195 120.200 -0.047 0.000 2.265 202 E HA -0.153 4.194 4.350 -0.006 0.000 0.196 202 E C 1.105 177.728 176.600 0.038 0.000 0.996 202 E CA 1.073 57.478 56.400 0.009 0.000 0.832 202 E CB 0.187 29.905 29.700 0.029 0.000 0.756 202 E HN 0.133 nan 8.360 nan 0.000 0.491 203 R N -0.330 120.173 120.500 0.005 0.000 2.437 203 R HA 0.133 4.469 4.340 -0.006 0.000 0.257 203 R C -0.330 175.950 176.300 -0.033 0.000 0.927 203 R CA 0.593 56.698 56.100 0.007 0.000 1.078 203 R CB 0.384 30.688 30.300 0.006 0.000 1.161 203 R HN 0.070 nan 8.270 nan 0.000 0.529 204 D N 0.240 120.610 120.400 -0.050 0.000 2.911 204 D HA -0.189 4.447 4.640 -0.006 0.000 0.227 204 D C 0.626 176.891 176.300 -0.058 0.000 1.164 204 D CA 0.578 54.544 54.000 -0.058 0.000 0.782 204 D CB -1.217 39.552 40.800 -0.050 0.000 1.094 204 D HN 0.247 nan 8.370 nan 0.000 0.425 205 L N -0.496 120.689 121.223 -0.063 0.000 2.141 205 L HA -0.092 4.244 4.340 -0.006 0.000 0.209 205 L C 2.405 179.364 176.870 0.148 0.000 1.094 205 L CA 0.832 55.678 54.840 0.010 0.000 0.763 205 L CB -0.237 41.644 42.059 -0.297 0.000 0.908 205 L HN 0.269 nan 8.230 nan 0.000 0.437 206 L N -0.372 120.903 121.223 0.087 0.000 2.046 206 L HA -0.227 4.109 4.340 -0.006 0.000 0.208 206 L C 2.477 179.378 176.870 0.052 0.000 1.077 206 L CA 1.508 56.394 54.840 0.077 0.000 0.747 206 L CB -0.432 41.584 42.059 -0.072 0.000 0.896 206 L HN 0.188 nan 8.230 nan 0.000 0.432 207 K N -1.023 119.373 120.400 -0.006 0.000 2.305 207 K HA -0.024 4.292 4.320 -0.006 0.000 0.199 207 K C 2.051 178.609 176.600 -0.069 0.000 1.047 207 K CA 1.077 57.348 56.287 -0.027 0.000 0.976 207 K CB 0.007 32.482 32.500 -0.041 0.000 0.765 207 K HN 0.239 nan 8.250 nan 0.000 0.474 208 T N 0.553 115.031 114.554 -0.126 0.000 2.770 208 T HA -0.050 4.296 4.350 -0.006 0.000 0.263 208 T C 0.902 175.340 174.700 -0.436 0.000 1.039 208 T CA 1.139 63.032 62.100 -0.345 0.000 1.142 208 T CB -0.093 68.463 68.868 -0.519 0.000 0.868 208 T HN 0.074 nan 8.240 nan 0.000 0.435 209 F N 0.834 120.801 119.950 0.029 0.000 2.668 209 F HA 0.461 4.984 4.527 -0.007 0.000 0.297 209 F C 0.781 176.619 175.800 0.064 0.000 1.124 209 F CA -0.697 57.335 58.000 0.055 0.000 1.353 209 F CB -0.344 38.708 39.000 0.086 0.000 0.992 209 F HN -0.122 nan 8.300 nan 0.000 0.524 210 R N 0.809 121.391 120.500 0.137 0.000 3.333 210 R HA -0.183 4.153 4.340 -0.006 0.000 0.256 210 R C -0.936 175.439 176.300 0.125 0.000 1.010 210 R CA 0.335 56.496 56.100 0.103 0.000 0.680 210 R CB -2.227 28.124 30.300 0.085 0.000 1.102 210 R HN 0.314 nan 8.270 nan 0.000 0.440 211 I N 0.928 121.584 120.570 0.143 0.000 2.330 211 I HA 0.179 4.345 4.170 -0.006 0.000 0.289 211 I C 1.010 177.191 176.117 0.107 0.000 1.001 211 I CA -0.627 60.758 61.300 0.141 0.000 1.193 211 I CB 1.659 39.777 38.000 0.196 0.000 1.345 211 I HN 0.162 nan 8.210 nan 0.000 0.461 212 S N 3.317 119.079 115.700 0.103 0.000 2.614 212 S HA 0.187 4.654 4.470 -0.006 0.000 0.265 212 S C 1.158 175.842 174.600 0.140 0.000 1.303 212 S CA -0.623 57.634 58.200 0.094 0.000 1.000 212 S CB 1.592 64.837 63.200 0.074 0.000 0.935 212 S HN 0.600 nan 8.310 nan 0.000 0.551 213 S N 1.153 116.939 115.700 0.143 0.000 2.374 213 S HA -0.152 4.315 4.470 -0.006 0.000 0.227 213 S C 1.430 176.144 174.600 0.190 0.000 1.037 213 S CA 1.690 60.024 58.200 0.223 0.000 1.024 213 S CB -0.740 62.575 63.200 0.191 0.000 0.861 213 S HN 0.793 nan 8.310 nan 0.000 0.456 214 D N 0.935 121.394 120.400 0.099 0.000 2.087 214 D HA -0.091 4.546 4.640 -0.006 0.000 0.192 214 D C 2.188 178.532 176.300 0.073 0.000 0.993 214 D CA 1.771 55.793 54.000 0.037 0.000 0.828 214 D CB -1.052 39.723 40.800 -0.041 0.000 0.968 214 D HN 0.381 nan 8.370 nan 0.000 0.448 215 T N 0.626 115.242 114.554 0.104 0.000 2.684 215 T HA -0.167 4.179 4.350 -0.006 0.000 0.267 215 T C 1.822 176.605 174.700 0.138 0.000 1.036 215 T CA 0.927 63.098 62.100 0.118 0.000 1.148 215 T CB -0.593 68.334 68.868 0.099 0.000 0.863 215 T HN 0.119 nan 8.240 nan 0.000 0.436 216 F N 1.919 121.890 119.950 0.035 0.000 2.051 216 F HA -0.061 4.463 4.527 -0.006 0.000 0.296 216 F C 2.070 177.907 175.800 0.061 0.000 1.122 216 F CA 1.056 59.071 58.000 0.025 0.000 1.201 216 F CB -0.363 38.649 39.000 0.021 0.000 0.978 216 F HN -0.044 nan 8.300 nan 0.000 0.472 217 I N 0.512 121.197 120.570 0.192 0.000 2.151 217 I HA -0.319 3.847 4.170 -0.006 0.000 0.243 217 I C 2.343 178.423 176.117 -0.062 0.000 1.080 217 I CA 2.042 63.357 61.300 0.025 0.000 1.339 217 I CB -1.884 36.143 38.000 0.045 0.000 1.039 217 I HN 0.232 nan 8.210 nan 0.000 0.409 218 T N 0.311 114.864 114.554 -0.001 0.000 2.684 218 T HA -0.266 4.080 4.350 -0.006 0.000 0.267 218 T C 1.851 176.536 174.700 -0.024 0.000 1.036 218 T CA 1.801 63.905 62.100 0.007 0.000 1.148 218 T CB -0.661 68.250 68.868 0.072 0.000 0.863 218 T HN 0.346 nan 8.240 nan 0.000 0.436 219 Y N 1.504 121.721 120.300 -0.139 0.000 2.114 219 Y HA -0.162 4.384 4.550 -0.006 0.000 0.284 219 Y C 2.344 178.115 175.900 -0.215 0.000 1.143 219 Y CA 1.337 59.331 58.100 -0.178 0.000 1.135 219 Y CB -0.337 37.984 38.460 -0.231 0.000 0.980 219 Y HN 0.011 nan 8.280 nan 0.000 0.499 220 M N -0.501 118.892 119.600 -0.345 0.000 2.108 220 M HA -0.254 4.222 4.480 -0.006 0.000 0.261 220 M C 2.057 178.191 176.300 -0.277 0.000 1.066 220 M CA 1.539 56.603 55.300 -0.394 0.000 1.107 220 M CB -1.034 31.276 32.600 -0.483 0.000 1.356 220 M HN 0.413 nan 8.290 nan 0.000 0.406 221 M N -0.593 118.889 119.600 -0.197 0.000 2.117 221 M HA -0.127 4.349 4.480 -0.006 0.000 0.262 221 M C 2.111 178.349 176.300 -0.104 0.000 1.065 221 M CA 1.591 56.821 55.300 -0.117 0.000 1.114 221 M CB -1.702 30.855 32.600 -0.073 0.000 1.361 221 M HN 0.272 nan 8.290 nan 0.000 0.408 222 T N 1.414 115.878 114.554 -0.150 0.000 2.737 222 T HA -0.124 4.222 4.350 -0.006 0.000 0.265 222 T C 1.896 176.534 174.700 -0.103 0.000 1.038 222 T CA 1.206 63.245 62.100 -0.102 0.000 1.144 222 T CB -0.444 68.335 68.868 -0.148 0.000 0.866 222 T HN 0.264 nan 8.240 nan 0.000 0.434 223 L N 1.267 122.260 121.223 -0.384 0.000 1.994 223 L HA -0.078 4.258 4.340 -0.006 0.000 0.208 223 L C 2.557 179.427 176.870 0.000 0.000 1.071 223 L CA 2.046 56.686 54.840 -0.333 0.000 0.745 223 L CB -0.503 41.208 42.059 -0.580 0.000 0.892 223 L HN 0.267 nan 8.230 nan 0.000 0.431 224 E N -0.963 119.229 120.200 -0.013 0.000 2.160 224 E HA -0.284 4.063 4.350 -0.006 0.000 0.195 224 E C 1.778 178.456 176.600 0.131 0.000 0.991 224 E CA 1.497 57.947 56.400 0.082 0.000 0.810 224 E CB -0.170 29.504 29.700 -0.043 0.000 0.742 224 E HN 0.560 nan 8.360 nan 0.000 0.466 225 D N -0.913 119.531 120.400 0.072 0.000 2.269 225 D HA -0.102 4.534 4.640 -0.006 0.000 0.208 225 D C 1.001 177.297 176.300 -0.007 0.000 0.963 225 D CA 0.724 54.740 54.000 0.027 0.000 0.864 225 D CB 0.070 40.861 40.800 -0.015 0.000 0.936 225 D HN 0.359 nan 8.370 nan 0.000 0.505 226 H N -1.607 117.468 119.070 0.007 0.000 2.551 226 H HA 0.072 4.624 4.556 -0.006 0.000 0.266 226 H C -0.191 175.155 175.328 0.030 0.000 0.977 226 H CA 0.115 56.158 56.048 -0.009 0.000 1.163 226 H CB -0.000 29.712 29.762 -0.082 0.000 1.381 226 H HN 0.105 nan 8.280 nan 0.000 0.581 227 Y N 0.783 121.164 120.300 0.136 0.000 2.346 227 Y HA 0.049 4.595 4.550 -0.007 0.000 0.330 227 Y C 0.717 176.748 175.900 0.218 0.000 1.178 227 Y CA -0.053 58.143 58.100 0.161 0.000 1.331 227 Y CB 0.442 38.930 38.460 0.047 0.000 1.253 227 Y HN 0.241 nan 8.280 nan 0.000 0.529 228 H N 1.389 120.563 119.070 0.173 0.000 2.668 228 H HA 0.070 4.622 4.556 -0.006 0.000 0.303 228 H C 0.737 176.122 175.328 0.095 0.000 1.074 228 H CA 0.146 56.257 56.048 0.104 0.000 1.406 228 H CB 1.162 30.986 29.762 0.103 0.000 1.442 228 H HN 0.788 nan 8.280 nan 0.000 0.482 229 S N 1.713 117.493 115.700 0.134 0.000 2.489 229 S HA -0.143 4.323 4.470 -0.006 0.000 0.228 229 S C 1.188 175.830 174.600 0.069 0.000 0.995 229 S CA 0.689 58.935 58.200 0.076 0.000 0.934 229 S CB 0.115 63.328 63.200 0.022 0.000 0.771 229 S HN 0.757 nan 8.310 nan 0.000 0.522 230 D N 0.912 121.365 120.400 0.089 0.000 2.339 230 D HA 0.090 4.726 4.640 -0.006 0.000 0.217 230 D C 0.251 176.611 176.300 0.101 0.000 1.050 230 D CA -0.115 53.931 54.000 0.076 0.000 0.856 230 D CB -0.153 40.684 40.800 0.061 0.000 0.922 230 D HN 0.292 nan 8.370 nan 0.000 0.518 231 V N 1.377 121.374 119.914 0.138 0.000 2.498 231 V HA 0.360 4.476 4.120 -0.006 0.000 0.279 231 V C 1.553 177.708 176.094 0.101 0.000 1.048 231 V CA -0.041 62.337 62.300 0.130 0.000 0.967 231 V CB 1.192 33.107 31.823 0.153 0.000 0.988 231 V HN 0.229 nan 8.190 nan 0.000 0.473 232 A N 4.568 127.445 122.820 0.095 0.000 1.858 232 A HA -0.189 4.127 4.320 -0.006 0.000 0.216 232 A C 1.837 179.480 177.584 0.099 0.000 1.190 232 A CA 2.103 54.193 52.037 0.088 0.000 0.617 232 A CB -0.465 18.587 19.000 0.087 0.000 0.827 232 A HN 0.943 nan 8.150 nan 0.000 0.443 233 Y N -1.015 119.237 120.300 -0.080 0.000 2.382 233 Y HA 0.174 4.720 4.550 -0.007 0.000 0.292 233 Y C 1.189 176.926 175.900 -0.272 0.000 1.151 233 Y CA 0.813 58.794 58.100 -0.198 0.000 1.198 233 Y CB 0.110 38.311 38.460 -0.432 0.000 1.195 233 Y HN 0.397 nan 8.280 nan 0.000 0.530 234 H N 1.875 120.936 119.070 -0.015 0.000 3.332 234 H HA 0.141 4.693 4.556 -0.007 0.000 0.235 234 H C -0.645 174.714 175.328 0.052 0.000 1.633 234 H CA -0.142 55.844 56.048 -0.103 0.000 1.288 234 H CB -1.052 28.427 29.762 -0.470 0.000 1.547 234 H HN 0.421 nan 8.280 nan 0.000 0.622 235 N N -1.637 117.113 118.700 0.083 0.000 2.563 235 N HA 0.063 4.799 4.740 -0.006 0.000 0.288 235 N C 1.216 176.645 175.510 -0.135 0.000 1.246 235 N CA -0.294 52.820 53.050 0.107 0.000 0.946 235 N CB 0.598 39.114 38.487 0.048 0.000 1.213 235 N HN 0.041 nan 8.380 nan 0.000 0.578 236 S N -0.912 114.617 115.700 -0.285 0.000 2.440 236 S HA -0.168 4.298 4.470 -0.006 0.000 0.238 236 S C 1.527 175.857 174.600 -0.450 0.000 1.010 236 S CA 0.572 58.365 58.200 -0.678 0.000 0.972 236 S CB -0.558 62.383 63.200 -0.431 0.000 0.774 236 S HN 0.505 nan 8.310 nan 0.000 0.501 237 L N 1.872 122.940 121.223 -0.259 0.000 2.056 237 L HA -0.013 4.323 4.340 -0.006 0.000 0.207 237 L C 2.455 179.226 176.870 -0.165 0.000 1.078 237 L CA 2.319 57.041 54.840 -0.197 0.000 0.749 237 L CB -1.170 40.782 42.059 -0.178 0.000 0.901 237 L HN 0.540 nan 8.230 nan 0.000 0.433 238 H N -0.358 118.527 119.070 -0.308 0.000 2.352 238 H HA -0.116 4.436 4.556 -0.006 0.000 0.299 238 H C 1.993 177.111 175.328 -0.350 0.000 1.097 238 H CA 1.884 57.629 56.048 -0.506 0.000 1.311 238 H CB -0.198 29.124 29.762 -0.734 0.000 1.377 238 H HN 0.396 nan 8.280 nan 0.000 0.504 239 A N 0.877 123.376 122.820 -0.536 0.000 1.930 239 A HA -0.006 4.310 4.320 -0.006 0.000 0.217 239 A C 2.666 180.058 177.584 -0.319 0.000 1.175 239 A CA 1.651 53.410 52.037 -0.464 0.000 0.627 239 A CB -1.328 17.278 19.000 -0.657 0.000 0.815 239 A HN 0.648 nan 8.150 nan 0.000 0.443 240 A N 0.204 122.842 122.820 -0.303 0.000 1.877 240 A HA -0.222 4.095 4.320 -0.006 0.000 0.216 240 A C 1.879 179.362 177.584 -0.168 0.000 1.186 240 A CA 2.231 54.154 52.037 -0.190 0.000 0.620 240 A CB -0.701 18.200 19.000 -0.166 0.000 0.822 240 A HN 0.541 nan 8.150 nan 0.000 0.443 241 D N -0.338 119.930 120.400 -0.219 0.000 2.117 241 D HA -0.123 4.513 4.640 -0.006 0.000 0.197 241 D C 1.771 177.917 176.300 -0.256 0.000 0.987 241 D CA 1.684 55.551 54.000 -0.222 0.000 0.829 241 D CB -0.204 40.413 40.800 -0.304 0.000 0.961 241 D HN 0.157 nan 8.370 nan 0.000 0.460 242 V N 0.675 120.401 119.914 -0.315 0.000 2.427 242 V HA -0.126 3.990 4.120 -0.006 0.000 0.248 242 V C 2.610 178.617 176.094 -0.144 0.000 1.051 242 V CA 1.557 63.700 62.300 -0.263 0.000 1.048 242 V CB -0.859 30.770 31.823 -0.323 0.000 0.666 242 V HN 0.336 nan 8.190 nan 0.000 0.456 243 A N -0.659 122.105 122.820 -0.094 0.000 1.877 243 A HA -0.280 4.037 4.320 -0.006 0.000 0.216 243 A C 2.267 179.877 177.584 0.043 0.000 1.186 243 A CA 1.987 54.024 52.037 0.001 0.000 0.620 243 A CB -0.581 18.438 19.000 0.031 0.000 0.822 243 A HN 0.484 nan 8.150 nan 0.000 0.443 244 Q N 0.208 120.012 119.800 0.007 0.000 2.084 244 Q HA -0.135 4.202 4.340 -0.006 0.000 0.202 244 Q C 2.301 178.353 176.000 0.086 0.000 0.978 244 Q CA 2.075 57.910 55.803 0.053 0.000 0.844 244 Q CB -0.316 28.423 28.738 0.000 0.000 0.898 244 Q HN 0.595 nan 8.270 nan 0.000 0.426 245 S N 0.099 115.776 115.700 -0.038 0.000 2.368 245 S HA -0.112 4.354 4.470 -0.006 0.000 0.225 245 S C 1.999 176.675 174.600 0.126 0.000 1.030 245 S CA 1.634 59.798 58.200 -0.060 0.000 0.999 245 S CB -0.446 62.600 63.200 -0.256 0.000 0.844 245 S HN 0.470 nan 8.310 nan 0.000 0.459 246 T N 0.815 115.408 114.554 0.065 0.000 2.684 246 T HA -0.184 4.162 4.350 -0.006 0.000 0.267 246 T C 1.729 176.504 174.700 0.125 0.000 1.036 246 T CA 1.899 64.038 62.100 0.064 0.000 1.148 246 T CB -0.504 68.373 68.868 0.015 0.000 0.863 246 T HN 0.670 nan 8.240 nan 0.000 0.436 247 H N 0.810 119.923 119.070 0.072 0.000 2.387 247 H HA -0.027 4.526 4.556 -0.006 0.000 0.299 247 H C 1.950 177.356 175.328 0.128 0.000 1.090 247 H CA 1.434 57.535 56.048 0.088 0.000 1.332 247 H CB -0.507 29.306 29.762 0.085 0.000 1.386 247 H HN 0.147 nan 8.280 nan 0.000 0.516 248 V N 0.728 120.689 119.914 0.077 0.000 2.261 248 V HA -0.244 3.872 4.120 -0.006 0.000 0.246 248 V C 2.701 178.877 176.094 0.137 0.000 1.047 248 V CA 1.898 64.264 62.300 0.110 0.000 1.015 248 V CB -0.674 31.380 31.823 0.384 0.000 0.642 248 V HN 0.422 nan 8.190 nan 0.000 0.446 249 L N -0.765 120.592 121.223 0.223 0.000 2.131 249 L HA -0.186 4.150 4.340 -0.006 0.000 0.210 249 L C 2.357 179.353 176.870 0.211 0.000 1.092 249 L CA 1.313 56.294 54.840 0.235 0.000 0.759 249 L CB -0.488 41.674 42.059 0.172 0.000 0.903 249 L HN 0.310 nan 8.230 nan 0.000 0.435 250 L N -1.185 120.106 121.223 0.114 0.000 2.201 250 L HA -0.149 4.188 4.340 -0.006 0.000 0.212 250 L C 2.378 179.317 176.870 0.116 0.000 1.105 250 L CA 0.830 55.737 54.840 0.112 0.000 0.775 250 L CB -0.241 41.840 42.059 0.036 0.000 0.913 250 L HN 0.148 nan 8.230 nan 0.000 0.440 251 S N -1.485 114.233 115.700 0.031 0.000 2.562 251 S HA -0.007 4.459 4.470 -0.006 0.000 0.221 251 S C 0.795 175.432 174.600 0.062 0.000 0.975 251 S CA 0.024 58.233 58.200 0.015 0.000 0.918 251 S CB -0.237 62.920 63.200 -0.072 0.000 0.772 251 S HN 0.370 nan 8.310 nan 0.000 0.531 252 T N 4.243 118.863 114.554 0.109 0.000 2.867 252 T HA -0.008 4.338 4.350 -0.006 0.000 0.290 252 T C -1.534 173.204 174.700 0.065 0.000 1.025 252 T CA -0.555 61.610 62.100 0.108 0.000 1.146 252 T CB 0.363 69.341 68.868 0.183 0.000 1.024 252 T HN 0.115 nan 8.240 nan 0.000 0.519 253 P HA -0.155 nan 4.420 nan 0.000 0.216 253 P C 1.404 178.695 177.300 -0.013 0.000 1.157 253 P CA 1.209 64.314 63.100 0.007 0.000 0.880 253 P CB -0.036 31.662 31.700 -0.003 0.000 0.791 254 A N -1.573 121.228 122.820 -0.032 0.000 2.225 254 A HA -0.067 4.249 4.320 -0.006 0.000 0.215 254 A C 1.757 179.294 177.584 -0.078 0.000 1.164 254 A CA 1.108 53.103 52.037 -0.071 0.000 0.710 254 A CB -1.262 17.668 19.000 -0.116 0.000 0.780 254 A HN 0.203 nan 8.150 nan 0.000 0.473 255 L N -0.538 120.669 121.223 -0.027 0.000 2.906 255 L HA 0.138 4.474 4.340 -0.006 0.000 0.255 255 L C 0.332 177.184 176.870 -0.030 0.000 1.166 255 L CA -0.363 54.456 54.840 -0.036 0.000 0.977 255 L CB 0.263 42.418 42.059 0.160 0.000 1.313 255 L HN 0.339 nan 8.230 nan 0.000 0.549 256 D N 1.699 122.090 120.400 -0.015 0.000 2.487 256 D HA 0.025 4.662 4.640 -0.006 0.000 0.243 256 D C 1.090 177.370 176.300 -0.034 0.000 1.154 256 D CA 1.113 55.111 54.000 -0.004 0.000 0.876 256 D CB 1.214 42.011 40.800 -0.005 0.000 1.161 256 D HN 0.255 nan 8.370 nan 0.000 0.478 257 A N 2.598 125.412 122.820 -0.011 0.000 3.413 257 A HA -0.253 4.064 4.320 -0.006 0.000 0.268 257 A C 1.683 179.226 177.584 -0.069 0.000 1.128 257 A CA 1.310 53.334 52.037 -0.021 0.000 1.062 257 A CB -1.799 17.186 19.000 -0.025 0.000 1.121 257 A HN 0.505 nan 8.150 nan 0.000 0.895 258 V N -1.461 118.356 119.914 -0.161 0.000 2.323 258 V HA -0.002 4.115 4.120 -0.006 0.000 0.244 258 V C 1.324 177.208 176.094 -0.351 0.000 1.041 258 V CA 1.990 64.080 62.300 -0.350 0.000 1.025 258 V CB -0.513 30.935 31.823 -0.624 0.000 0.656 258 V HN 0.529 nan 8.190 nan 0.000 0.451 259 F N 1.103 121.072 119.950 0.032 0.000 2.396 259 F HA 0.427 4.952 4.527 -0.003 0.000 0.343 259 F C 1.057 176.888 175.800 0.052 0.000 1.104 259 F CA -0.921 57.108 58.000 0.047 0.000 1.161 259 F CB 0.464 39.497 39.000 0.055 0.000 1.146 259 F HN 0.018 nan 8.300 nan 0.000 0.522 260 T N -1.707 113.003 114.554 0.261 0.000 2.788 260 T HA 0.106 4.453 4.350 -0.006 0.000 0.287 260 T C 0.811 175.631 174.700 0.201 0.000 1.007 260 T CA -0.756 61.453 62.100 0.182 0.000 1.005 260 T CB 0.801 69.763 68.868 0.157 0.000 1.012 260 T HN 0.490 nan 8.240 nan 0.000 0.530 261 D N -0.177 120.337 120.400 0.191 0.000 2.178 261 D HA -0.063 4.573 4.640 -0.006 0.000 0.201 261 D C 1.817 178.357 176.300 0.400 0.000 0.980 261 D CA 0.638 54.797 54.000 0.265 0.000 0.842 261 D CB -0.216 40.688 40.800 0.174 0.000 0.948 261 D HN 0.403 nan 8.370 nan 0.000 0.472 262 L N 1.023 122.460 121.223 0.357 0.000 2.156 262 L HA -0.063 4.273 4.340 -0.006 0.000 0.208 262 L C 1.867 178.750 176.870 0.022 0.000 1.095 262 L CA 1.530 56.443 54.840 0.122 0.000 0.770 262 L CB -0.163 41.967 42.059 0.118 0.000 0.914 262 L HN -0.094 nan 8.230 nan 0.000 0.439 263 E N -0.575 119.687 120.200 0.103 0.000 2.107 263 E HA -0.162 4.184 4.350 -0.006 0.000 0.191 263 E C 2.228 178.822 176.600 -0.011 0.000 0.982 263 E CA 1.297 57.741 56.400 0.072 0.000 0.809 263 E CB -0.093 29.715 29.700 0.179 0.000 0.756 263 E HN 0.523 nan 8.360 nan 0.000 0.459 264 I N 0.802 121.393 120.570 0.035 0.000 2.202 264 I HA -0.247 3.919 4.170 -0.006 0.000 0.242 264 I C 2.409 178.513 176.117 -0.021 0.000 1.091 264 I CA 0.542 61.845 61.300 0.005 0.000 1.368 264 I CB -0.129 37.910 38.000 0.065 0.000 1.058 264 I HN 0.134 nan 8.210 nan 0.000 0.410 265 L N 1.240 122.436 121.223 -0.045 0.000 2.012 265 L HA -0.205 4.131 4.340 -0.006 0.000 0.210 265 L C 2.543 179.419 176.870 0.011 0.000 1.073 265 L CA 2.265 57.033 54.840 -0.119 0.000 0.748 265 L CB -0.796 41.048 42.059 -0.359 0.000 0.891 265 L HN 0.203 nan 8.230 nan 0.000 0.431 266 A N -0.438 122.372 122.820 -0.017 0.000 1.908 266 A HA -0.119 4.197 4.320 -0.006 0.000 0.218 266 A C 2.466 180.129 177.584 0.132 0.000 1.181 266 A CA 2.036 54.114 52.037 0.068 0.000 0.627 266 A CB -1.267 17.748 19.000 0.025 0.000 0.818 266 A HN 0.635 nan 8.150 nan 0.000 0.445 267 A N -0.170 122.678 122.820 0.046 0.000 1.858 267 A HA -0.089 4.228 4.320 -0.006 0.000 0.216 267 A C 2.127 179.758 177.584 0.078 0.000 1.190 267 A CA 1.662 53.709 52.037 0.016 0.000 0.617 267 A CB -0.618 18.334 19.000 -0.081 0.000 0.827 267 A HN 0.480 nan 8.150 nan 0.000 0.443 268 I N -2.054 118.593 120.570 0.129 0.000 2.286 268 I HA -0.165 4.001 4.170 -0.006 0.000 0.245 268 I C 2.292 178.585 176.117 0.294 0.000 1.104 268 I CA 1.244 62.664 61.300 0.199 0.000 1.397 268 I CB -0.282 37.855 38.000 0.228 0.000 1.072 268 I HN 0.436 nan 8.210 nan 0.000 0.417 269 F N 1.801 121.886 119.950 0.226 0.000 2.102 269 F HA -0.228 4.295 4.527 -0.006 0.000 0.298 269 F C 2.478 178.370 175.800 0.154 0.000 1.105 269 F CA 1.354 59.499 58.000 0.242 0.000 1.239 269 F CB -0.475 38.695 39.000 0.283 0.000 0.991 269 F HN 0.016 nan 8.300 nan 0.000 0.474 270 A N 0.719 123.607 122.820 0.114 0.000 1.892 270 A HA -0.189 4.128 4.320 -0.006 0.000 0.218 270 A C 2.455 180.036 177.584 -0.006 0.000 1.188 270 A CA 2.315 54.361 52.037 0.015 0.000 0.631 270 A CB -1.715 17.342 19.000 0.096 0.000 0.822 270 A HN 0.559 nan 8.150 nan 0.000 0.447 271 A N -0.404 122.422 122.820 0.011 0.000 1.940 271 A HA 0.103 4.419 4.320 -0.006 0.000 0.219 271 A C 2.482 180.135 177.584 0.115 0.000 1.176 271 A CA 2.296 54.333 52.037 0.001 0.000 0.631 271 A CB -0.958 18.020 19.000 -0.035 0.000 0.814 271 A HN 1.149 nan 8.150 nan 0.000 0.446 272 A N 0.291 123.120 122.820 0.016 0.000 1.930 272 A HA 0.009 4.325 4.320 -0.006 0.000 0.217 272 A C 2.026 179.600 177.584 -0.017 0.000 1.175 272 A CA 1.439 53.465 52.037 -0.018 0.000 0.627 272 A CB -0.625 18.361 19.000 -0.025 0.000 0.815 272 A HN 1.057 nan 8.150 nan 0.000 0.443 273 I N -3.104 117.374 120.570 -0.154 0.000 3.883 273 I HA 0.058 4.224 4.170 -0.006 0.000 0.326 273 I C 1.854 177.911 176.117 -0.101 0.000 1.283 273 I CA 0.707 61.903 61.300 -0.174 0.000 1.161 273 I CB -0.487 37.268 38.000 -0.407 0.000 1.012 273 I HN 0.482 nan 8.210 nan 0.000 0.421 274 H N 0.170 119.196 119.070 -0.075 0.000 2.545 274 H HA -0.036 4.516 4.556 -0.006 0.000 0.282 274 H C 0.009 175.234 175.328 -0.172 0.000 1.020 274 H CA 1.073 57.101 56.048 -0.033 0.000 1.243 274 H CB -0.077 29.694 29.762 0.015 0.000 1.377 274 H HN 0.402 nan 8.280 nan 0.000 0.581 275 D N 0.798 120.713 120.400 -0.808 0.000 2.562 275 D HA 0.098 4.734 4.640 -0.006 0.000 0.246 275 D C -0.154 175.557 176.300 -0.982 0.000 1.347 275 D CA -0.264 53.086 54.000 -1.084 0.000 0.800 275 D CB 0.896 41.480 40.800 -0.359 0.000 1.111 275 D HN 0.108 nan 8.370 nan 0.000 0.508 276 V N 1.454 120.799 119.914 -0.948 0.000 2.694 276 V HA 0.010 4.127 4.120 -0.006 0.000 0.306 276 V C 0.625 176.441 176.094 -0.464 0.000 1.054 276 V CA 0.896 62.503 62.300 -1.155 0.000 1.161 276 V CB 0.770 32.185 31.823 -0.679 0.000 0.916 276 V HN 0.385 nan 8.190 nan 0.000 0.490 277 D N 3.078 123.262 120.400 -0.360 0.000 2.907 277 D HA -0.211 4.425 4.640 -0.006 0.000 0.226 277 D C -0.033 176.251 176.300 -0.026 0.000 1.141 277 D CA 1.148 55.171 54.000 0.038 0.000 0.779 277 D CB -1.468 39.450 40.800 0.196 0.000 1.095 277 D HN 0.857 nan 8.370 nan 0.000 0.430 278 H N 0.026 118.934 119.070 -0.270 0.000 2.819 278 H HA 0.232 4.785 4.556 -0.007 0.000 0.303 278 H C -1.573 173.453 175.328 -0.503 0.000 1.058 278 H CA -1.072 54.862 56.048 -0.189 0.000 1.471 278 H CB 1.338 31.029 29.762 -0.118 0.000 1.480 278 H HN 0.098 nan 8.280 nan 0.000 0.517 279 P HA 0.082 nan 4.420 nan 0.000 0.245 279 P C 0.636 177.987 177.300 0.084 0.000 1.212 279 P CA 1.099 64.147 63.100 -0.086 0.000 0.774 279 P CB 0.475 32.165 31.700 -0.016 0.000 0.999 280 G N -0.192 108.793 108.800 0.307 0.000 2.136 280 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.242 280 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.242 280 G C 0.014 174.970 174.900 0.094 0.000 0.989 280 G CA 0.099 45.293 45.100 0.157 0.000 0.682 280 G HN 0.557 nan 8.290 nan 0.000 0.522 281 V N -1.954 118.000 119.914 0.067 0.000 2.914 281 V HA 0.948 5.064 4.120 -0.006 0.000 0.314 281 V C 0.613 176.722 176.094 0.025 0.000 1.084 281 V CA -0.220 61.999 62.300 -0.135 0.000 0.963 281 V CB 1.588 33.057 31.823 -0.590 0.000 1.025 281 V HN 1.417 nan 8.190 nan 0.000 0.432 282 S N 2.069 117.774 115.700 0.010 0.000 2.600 282 S HA 0.211 4.677 4.470 -0.006 0.000 0.265 282 S C 0.880 175.507 174.600 0.045 0.000 1.325 282 S CA 0.025 58.250 58.200 0.042 0.000 1.002 282 S CB 0.433 63.624 63.200 -0.014 0.000 0.921 282 S HN 0.826 nan 8.310 nan 0.000 0.554 283 N N 1.178 119.883 118.700 0.008 0.000 2.060 283 N HA -0.198 4.539 4.740 -0.006 0.000 0.195 283 N C 1.709 177.233 175.510 0.023 0.000 1.028 283 N CA 1.880 54.928 53.050 -0.004 0.000 0.861 283 N CB -0.816 37.658 38.487 -0.021 0.000 1.029 283 N HN 0.779 nan 8.380 nan 0.000 0.428 284 Q N -0.119 119.692 119.800 0.018 0.000 2.124 284 Q HA -0.029 4.307 4.340 -0.006 0.000 0.202 284 Q C 1.832 177.851 176.000 0.032 0.000 0.977 284 Q CA 1.026 56.831 55.803 0.004 0.000 0.850 284 Q CB -0.558 28.163 28.738 -0.029 0.000 0.901 284 Q HN 0.420 nan 8.270 nan 0.000 0.429 285 F N -0.183 119.727 119.950 -0.067 0.000 2.134 285 F HA -0.154 4.369 4.527 -0.006 0.000 0.299 285 F C 1.492 177.266 175.800 -0.044 0.000 1.097 285 F CA 1.310 59.278 58.000 -0.054 0.000 1.264 285 F CB -0.156 38.815 39.000 -0.048 0.000 1.001 285 F HN 0.090 nan 8.300 nan 0.000 0.479 286 L N -0.275 121.095 121.223 0.246 0.000 2.093 286 L HA -0.211 4.125 4.340 -0.006 0.000 0.208 286 L C 2.430 179.295 176.870 -0.009 0.000 1.085 286 L CA 1.236 56.148 54.840 0.120 0.000 0.755 286 L CB -0.643 41.465 42.059 0.082 0.000 0.904 286 L HN 0.184 nan 8.230 nan 0.000 0.435 287 I N -0.077 120.481 120.570 -0.020 0.000 2.252 287 I HA -0.252 3.914 4.170 -0.006 0.000 0.245 287 I C 2.088 178.155 176.117 -0.083 0.000 1.102 287 I CA 1.032 62.307 61.300 -0.042 0.000 1.385 287 I CB -0.364 37.619 38.000 -0.029 0.000 1.064 287 I HN 0.313 nan 8.210 nan 0.000 0.414 288 N N 0.355 118.978 118.700 -0.129 0.000 2.309 288 N HA -0.118 4.619 4.740 -0.006 0.000 0.182 288 N C 1.736 177.122 175.510 -0.207 0.000 1.018 288 N CA 1.850 54.799 53.050 -0.168 0.000 0.876 288 N CB -0.496 37.868 38.487 -0.204 0.000 0.972 288 N HN 0.464 nan 8.380 nan 0.000 0.434 289 T N -2.303 112.097 114.554 -0.258 0.000 3.107 289 T HA 0.099 4.445 4.350 -0.006 0.000 0.249 289 T C 0.344 174.971 174.700 -0.122 0.000 1.096 289 T CA -0.275 61.684 62.100 -0.235 0.000 1.012 289 T CB 0.027 68.705 68.868 -0.316 0.000 0.977 289 T HN -0.025 nan 8.240 nan 0.000 0.527 290 N N 2.027 120.671 118.700 -0.093 0.000 2.735 290 N HA -0.149 4.587 4.740 -0.006 0.000 0.248 290 N C 0.039 175.523 175.510 -0.044 0.000 1.083 290 N CA 0.981 53.995 53.050 -0.059 0.000 0.703 290 N CB -1.905 36.550 38.487 -0.053 0.000 1.005 290 N HN 0.903 nan 8.380 nan 0.000 0.550 291 S N -1.279 114.400 115.700 -0.036 0.000 2.579 291 S HA 0.174 4.640 4.470 -0.006 0.000 0.275 291 S C 1.401 175.985 174.600 -0.026 0.000 1.345 291 S CA -0.393 57.797 58.200 -0.018 0.000 1.031 291 S CB 1.698 64.903 63.200 0.009 0.000 0.892 291 S HN 0.265 nan 8.310 nan 0.000 0.529 292 E N 0.680 120.862 120.200 -0.029 0.000 2.108 292 E HA -0.216 4.130 4.350 -0.006 0.000 0.203 292 E C 1.779 178.341 176.600 -0.063 0.000 1.022 292 E CA 1.911 58.284 56.400 -0.045 0.000 0.823 292 E CB -0.339 29.337 29.700 -0.040 0.000 0.744 292 E HN 0.686 nan 8.360 nan 0.000 0.456 293 L N -0.082 121.107 121.223 -0.057 0.000 2.046 293 L HA -0.194 4.142 4.340 -0.006 0.000 0.208 293 L C 2.538 179.425 176.870 0.028 0.000 1.077 293 L CA 0.961 55.779 54.840 -0.036 0.000 0.747 293 L CB -0.372 41.636 42.059 -0.086 0.000 0.896 293 L HN 0.171 nan 8.230 nan 0.000 0.432 294 A N -0.026 122.798 122.820 0.007 0.000 1.902 294 A HA -0.177 4.139 4.320 -0.006 0.000 0.217 294 A C 2.180 179.764 177.584 -0.001 0.000 1.181 294 A CA 1.403 53.450 52.037 0.017 0.000 0.623 294 A CB -0.666 18.332 19.000 -0.004 0.000 0.818 294 A HN 0.372 nan 8.150 nan 0.000 0.443 295 L N -1.839 119.365 121.223 -0.032 0.000 2.141 295 L HA -0.132 4.204 4.340 -0.006 0.000 0.209 295 L C 2.703 179.523 176.870 -0.084 0.000 1.094 295 L CA 1.472 56.283 54.840 -0.048 0.000 0.763 295 L CB -0.312 41.718 42.059 -0.049 0.000 0.908 295 L HN 0.480 nan 8.230 nan 0.000 0.437 296 M N -1.260 118.252 119.600 -0.147 0.000 2.156 296 M HA -0.155 4.321 4.480 -0.006 0.000 0.264 296 M C 1.398 177.487 176.300 -0.351 0.000 1.067 296 M CA 1.820 56.940 55.300 -0.300 0.000 1.131 296 M CB -0.066 32.256 32.600 -0.464 0.000 1.368 296 M HN 0.053 nan 8.290 nan 0.000 0.416 297 Y N 0.823 121.110 120.300 -0.022 0.000 2.468 297 Y HA 0.283 4.829 4.550 -0.006 0.000 0.268 297 Y C 0.345 176.233 175.900 -0.019 0.000 1.177 297 Y CA -0.478 57.611 58.100 -0.018 0.000 1.265 297 Y CB -0.522 37.923 38.460 -0.024 0.000 1.103 297 Y HN 0.325 nan 8.280 nan 0.000 0.522 298 N N 1.174 119.918 118.700 0.073 0.000 2.740 298 N HA -0.232 4.505 4.740 -0.006 0.000 0.248 298 N C -0.685 174.852 175.510 0.045 0.000 1.062 298 N CA 1.265 54.340 53.050 0.042 0.000 0.704 298 N CB -1.192 37.318 38.487 0.037 0.000 0.968 298 N HN 0.455 nan 8.380 nan 0.000 0.547 299 D N -1.682 118.747 120.400 0.048 0.000 3.039 299 D HA -0.216 4.420 4.640 -0.006 0.000 0.222 299 D C 0.061 176.377 176.300 0.027 0.000 1.179 299 D CA 1.526 55.544 54.000 0.029 0.000 0.880 299 D CB -0.807 39.998 40.800 0.009 0.000 1.115 299 D HN 0.637 nan 8.370 nan 0.000 0.416 300 E N -0.302 119.926 120.200 0.047 0.000 2.102 300 E HA 0.462 4.809 4.350 -0.006 0.000 0.263 300 E C -0.301 176.295 176.600 -0.007 0.000 0.894 300 E CA -0.457 55.958 56.400 0.025 0.000 0.746 300 E CB 0.739 30.461 29.700 0.037 0.000 1.129 300 E HN 0.037 nan 8.360 nan 0.000 0.416 301 S N 2.090 117.772 115.700 -0.031 0.000 3.477 301 S HA -0.191 4.275 4.470 -0.006 0.000 0.371 301 S C 1.356 175.863 174.600 -0.155 0.000 0.965 301 S CA 0.453 58.608 58.200 -0.073 0.000 1.239 301 S CB -1.510 61.648 63.200 -0.070 0.000 0.918 301 S HN 0.465 nan 8.310 nan 0.000 0.498 302 V N 0.517 120.365 119.914 -0.109 0.000 2.250 302 V HA -0.284 3.833 4.120 -0.006 0.000 0.250 302 V C 2.221 178.151 176.094 -0.274 0.000 1.060 302 V CA 2.603 64.834 62.300 -0.116 0.000 1.030 302 V CB -0.475 31.332 31.823 -0.026 0.000 0.643 302 V HN 0.702 nan 8.190 nan 0.000 0.445 303 L N -0.831 120.210 121.223 -0.303 0.000 2.131 303 L HA -0.119 4.217 4.340 -0.006 0.000 0.206 303 L C 2.605 178.950 176.870 -0.874 0.000 1.087 303 L CA 1.226 55.741 54.840 -0.541 0.000 0.767 303 L CB -0.429 41.323 42.059 -0.511 0.000 0.917 303 L HN 0.333 nan 8.230 nan 0.000 0.441 304 E N -0.036 119.891 120.200 -0.455 0.000 2.110 304 E HA -0.169 4.177 4.350 -0.006 0.000 0.193 304 E C 1.947 178.401 176.600 -0.243 0.000 0.988 304 E CA 0.833 57.102 56.400 -0.218 0.000 0.804 304 E CB -0.149 29.536 29.700 -0.026 0.000 0.745 304 E HN 0.343 nan 8.360 nan 0.000 0.458 305 N N 0.024 118.483 118.700 -0.401 0.000 2.084 305 N HA -0.186 4.550 4.740 -0.006 0.000 0.190 305 N C 1.818 177.049 175.510 -0.465 0.000 1.030 305 N CA 1.300 54.021 53.050 -0.549 0.000 0.849 305 N CB -0.357 37.438 38.487 -1.153 0.000 1.012 305 N HN 0.258 nan 8.380 nan 0.000 0.423 306 H N 0.956 119.659 119.070 -0.612 0.000 2.352 306 H HA -0.091 4.461 4.556 -0.006 0.000 0.299 306 H C 1.816 177.089 175.328 -0.093 0.000 1.097 306 H CA 1.835 57.745 56.048 -0.230 0.000 1.311 306 H CB -0.133 29.509 29.762 -0.200 0.000 1.377 306 H HN 0.308 nan 8.280 nan 0.000 0.504 307 H N -0.027 118.961 119.070 -0.137 0.000 2.290 307 H HA -0.126 4.426 4.556 -0.007 0.000 0.298 307 H C 2.681 177.944 175.328 -0.107 0.000 1.087 307 H CA 1.587 57.532 56.048 -0.171 0.000 1.291 307 H CB -0.765 28.938 29.762 -0.098 0.000 1.369 307 H HN 0.346 nan 8.280 nan 0.000 0.492 308 L N 0.165 121.456 121.223 0.113 0.000 2.012 308 L HA -0.174 4.162 4.340 -0.006 0.000 0.210 308 L C 2.900 179.938 176.870 0.280 0.000 1.073 308 L CA 1.143 56.118 54.840 0.226 0.000 0.748 308 L CB -0.607 41.590 42.059 0.230 0.000 0.891 308 L HN 0.241 nan 8.230 nan 0.000 0.431 309 A N -0.362 122.544 122.820 0.143 0.000 1.873 309 A HA -0.192 4.124 4.320 -0.006 0.000 0.218 309 A C 2.346 179.995 177.584 0.109 0.000 1.193 309 A CA 2.207 54.341 52.037 0.162 0.000 0.629 309 A CB -0.990 18.124 19.000 0.190 0.000 0.826 309 A HN 0.197 nan 8.150 nan 0.000 0.447 310 V N -0.102 119.774 119.914 -0.064 0.000 2.307 310 V HA -0.168 3.948 4.120 -0.006 0.000 0.245 310 V C 2.866 178.928 176.094 -0.053 0.000 1.045 310 V CA 1.943 64.166 62.300 -0.128 0.000 1.024 310 V CB -1.584 30.058 31.823 -0.303 0.000 0.651 310 V HN 0.638 nan 8.190 nan 0.000 0.449 311 G N -0.673 108.108 108.800 -0.033 0.000 2.505 311 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.220 311 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.220 311 G C 1.454 176.393 174.900 0.064 0.000 1.145 311 G CA 1.246 46.324 45.100 -0.038 0.000 0.761 311 G HN 0.496 nan 8.290 nan 0.000 0.571 312 F N 0.418 120.494 119.950 0.210 0.000 2.387 312 F HA 0.265 4.788 4.527 -0.007 0.000 0.294 312 F C 2.607 178.500 175.800 0.155 0.000 1.093 312 F CA 0.681 58.819 58.000 0.230 0.000 1.420 312 F CB 0.126 39.241 39.000 0.192 0.000 1.086 312 F HN -0.077 nan 8.300 nan 0.000 0.531 313 K N 0.538 121.092 120.400 0.257 0.000 2.147 313 K HA -0.081 4.235 4.320 -0.006 0.000 0.205 313 K C 1.896 178.562 176.600 0.110 0.000 1.049 313 K CA 1.045 57.422 56.287 0.150 0.000 0.936 313 K CB -0.566 31.986 32.500 0.086 0.000 0.722 313 K HN 0.335 nan 8.250 nan 0.000 0.446 314 L N 0.937 122.218 121.223 0.097 0.000 2.465 314 L HA -0.071 4.265 4.340 -0.006 0.000 0.224 314 L C 2.006 179.014 176.870 0.231 0.000 1.145 314 L CA 0.211 55.091 54.840 0.067 0.000 0.834 314 L CB -0.280 41.714 42.059 -0.108 0.000 0.944 314 L HN 0.087 nan 8.230 nan 0.000 0.451 315 L N -0.735 120.631 121.223 0.239 0.000 2.275 315 L HA -0.156 4.181 4.340 -0.006 0.000 0.215 315 L C 2.366 179.287 176.870 0.084 0.000 1.119 315 L CA 0.817 55.719 54.840 0.104 0.000 0.790 315 L CB -0.356 41.729 42.059 0.044 0.000 0.919 315 L HN 0.364 nan 8.230 nan 0.000 0.443 316 Q N -0.079 119.777 119.800 0.094 0.000 2.424 316 Q HA 0.068 4.404 4.340 -0.006 0.000 0.204 316 Q C 0.292 176.316 176.000 0.040 0.000 0.933 316 Q CA 0.296 56.136 55.803 0.063 0.000 0.929 316 Q CB 0.288 29.066 28.738 0.067 0.000 1.037 316 Q HN 0.593 nan 8.270 nan 0.000 0.511 317 E N 1.417 121.644 120.200 0.045 0.000 2.391 317 E HA 0.061 4.407 4.350 -0.006 0.000 0.255 317 E C -0.320 176.283 176.600 0.006 0.000 1.187 317 E CA -0.302 56.113 56.400 0.025 0.000 0.941 317 E CB 0.554 30.271 29.700 0.028 0.000 1.010 317 E HN -0.051 nan 8.360 nan 0.000 0.458 318 E N 1.034 121.217 120.200 -0.029 0.000 2.417 318 E HA -0.104 4.242 4.350 -0.006 0.000 0.261 318 E C -0.709 175.853 176.600 -0.063 0.000 1.000 318 E CA 0.375 56.697 56.400 -0.129 0.000 0.919 318 E CB -0.052 29.547 29.700 -0.168 0.000 0.955 318 E HN 0.462 nan 8.360 nan 0.000 0.455 319 H N 1.810 120.898 119.070 0.031 0.000 2.862 319 H HA -0.198 4.354 4.556 -0.007 0.000 0.290 319 H C 0.202 175.553 175.328 0.038 0.000 1.211 319 H CA 0.862 56.929 56.048 0.032 0.000 1.140 319 H CB -1.854 27.926 29.762 0.030 0.000 1.341 319 H HN 0.476 nan 8.280 nan 0.000 0.392 320 C N -0.739 118.630 119.300 0.114 0.000 3.364 320 C HA 0.054 4.510 4.460 -0.006 0.000 0.340 320 C C 1.267 176.257 174.990 0.000 0.000 1.336 320 C CA -0.269 58.822 59.018 0.121 0.000 1.778 320 C CB 0.438 28.280 27.740 0.170 0.000 2.398 320 C HN 0.446 nan 8.230 nan 0.000 0.667 321 D N 2.391 122.774 120.400 -0.028 0.000 2.398 321 D HA 0.081 4.717 4.640 -0.006 0.000 0.250 321 D C 1.190 177.379 176.300 -0.185 0.000 1.287 321 D CA 0.050 53.981 54.000 -0.115 0.000 0.992 321 D CB 0.042 40.831 40.800 -0.019 0.000 1.071 321 D HN 0.616 nan 8.370 nan 0.000 0.514 322 I N -0.592 119.699 120.570 -0.464 0.000 3.428 322 I HA 0.030 4.197 4.170 -0.006 0.000 0.286 322 I C 0.505 176.391 176.117 -0.385 0.000 1.287 322 I CA 0.281 61.312 61.300 -0.450 0.000 1.396 322 I CB -0.204 37.414 38.000 -0.636 0.000 1.062 322 I HN -0.003 nan 8.210 nan 0.000 0.471 323 F N 0.588 120.459 119.950 -0.131 0.000 2.641 323 F HA 0.370 4.894 4.527 -0.005 0.000 0.302 323 F C 1.946 177.731 175.800 -0.026 0.000 1.098 323 F CA -0.552 57.387 58.000 -0.101 0.000 1.318 323 F CB -0.496 38.417 39.000 -0.146 0.000 1.035 323 F HN 0.038 nan 8.300 nan 0.000 0.551 324 M N 0.805 120.465 119.600 0.100 0.000 2.151 324 M HA -0.310 4.166 4.480 -0.006 0.000 0.256 324 M C 1.391 177.750 176.300 0.098 0.000 1.072 324 M CA 2.080 57.431 55.300 0.085 0.000 1.090 324 M CB -0.147 32.488 32.600 0.058 0.000 1.294 324 M HN 0.032 nan 8.290 nan 0.000 0.415 325 N N 0.535 119.303 118.700 0.112 0.000 2.398 325 N HA 0.184 4.920 4.740 -0.006 0.000 0.188 325 N C -0.104 175.482 175.510 0.127 0.000 1.122 325 N CA 0.238 53.353 53.050 0.108 0.000 0.866 325 N CB -0.124 38.427 38.487 0.106 0.000 0.970 325 N HN 0.386 nan 8.380 nan 0.000 0.462 326 L N 1.169 122.480 121.223 0.146 0.000 2.452 326 L HA 0.115 4.451 4.340 -0.006 0.000 0.267 326 L C 0.796 177.717 176.870 0.086 0.000 1.188 326 L CA 0.094 55.016 54.840 0.136 0.000 0.821 326 L CB 0.187 42.303 42.059 0.096 0.000 1.102 326 L HN -0.065 nan 8.230 nan 0.000 0.470 327 T N 1.500 116.099 114.554 0.074 0.000 2.900 327 T HA -0.032 4.314 4.350 -0.006 0.000 0.307 327 T C 1.205 175.918 174.700 0.022 0.000 1.065 327 T CA -0.283 61.843 62.100 0.044 0.000 1.105 327 T CB 0.980 69.872 68.868 0.040 0.000 0.979 327 T HN 0.564 nan 8.240 nan 0.000 0.544 328 K N 1.568 121.977 120.400 0.014 0.000 2.152 328 K HA -0.168 4.148 4.320 -0.006 0.000 0.206 328 K C 2.158 178.747 176.600 -0.017 0.000 1.048 328 K CA 1.479 57.766 56.287 0.000 0.000 0.933 328 K CB -0.017 32.483 32.500 0.001 0.000 0.721 328 K HN 0.487 nan 8.250 nan 0.000 0.447 329 K N 0.635 121.026 120.400 -0.015 0.000 2.007 329 K HA -0.139 4.177 4.320 -0.006 0.000 0.206 329 K C 2.080 178.655 176.600 -0.041 0.000 1.047 329 K CA 1.274 57.544 56.287 -0.029 0.000 0.937 329 K CB 0.041 32.529 32.500 -0.020 0.000 0.718 329 K HN 0.140 nan 8.250 nan 0.000 0.438 330 Q N 0.093 119.880 119.800 -0.022 0.000 2.112 330 Q HA -0.217 4.120 4.340 -0.006 0.000 0.206 330 Q C 2.273 178.212 176.000 -0.101 0.000 0.987 330 Q CA 1.724 57.507 55.803 -0.033 0.000 0.858 330 Q CB -0.118 28.636 28.738 0.026 0.000 0.905 330 Q HN 0.249 nan 8.270 nan 0.000 0.420 331 R N 0.610 121.053 120.500 -0.096 0.000 2.075 331 R HA -0.147 4.190 4.340 -0.006 0.000 0.232 331 R C 2.216 178.431 176.300 -0.142 0.000 1.126 331 R CA 1.422 57.432 56.100 -0.150 0.000 0.963 331 R CB 0.082 30.340 30.300 -0.070 0.000 0.858 331 R HN 0.287 nan 8.270 nan 0.000 0.435 332 Q N -1.070 118.670 119.800 -0.099 0.000 2.124 332 Q HA -0.137 4.199 4.340 -0.006 0.000 0.202 332 Q C 1.829 177.766 176.000 -0.105 0.000 0.977 332 Q CA 2.094 57.839 55.803 -0.097 0.000 0.850 332 Q CB 0.124 28.816 28.738 -0.076 0.000 0.901 332 Q HN 0.371 nan 8.270 nan 0.000 0.429 333 T N 1.216 115.705 114.554 -0.109 0.000 2.812 333 T HA -0.105 4.242 4.350 -0.006 0.000 0.264 333 T C 1.785 176.439 174.700 -0.077 0.000 1.042 333 T CA 0.825 62.857 62.100 -0.113 0.000 1.140 333 T CB -0.228 68.569 68.868 -0.118 0.000 0.870 333 T HN 0.187 nan 8.240 nan 0.000 0.445 334 L N 1.192 122.340 121.223 -0.125 0.000 2.012 334 L HA -0.075 4.261 4.340 -0.006 0.000 0.210 334 L C 2.601 179.437 176.870 -0.057 0.000 1.073 334 L CA 1.806 56.552 54.840 -0.156 0.000 0.748 334 L CB -0.322 41.499 42.059 -0.395 0.000 0.891 334 L HN 0.052 nan 8.230 nan 0.000 0.431 335 R N -0.259 120.193 120.500 -0.080 0.000 2.083 335 R HA -0.252 4.084 4.340 -0.006 0.000 0.237 335 R C 2.508 178.802 176.300 -0.010 0.000 1.137 335 R CA 2.153 58.221 56.100 -0.053 0.000 0.951 335 R CB -0.295 29.870 30.300 -0.225 0.000 0.851 335 R HN 0.388 nan 8.270 nan 0.000 0.434 336 K N 0.087 120.475 120.400 -0.019 0.000 2.032 336 K HA -0.186 4.130 4.320 -0.006 0.000 0.209 336 K C 2.141 178.809 176.600 0.112 0.000 1.048 336 K CA 2.079 58.386 56.287 0.033 0.000 0.927 336 K CB -0.061 32.450 32.500 0.018 0.000 0.712 336 K HN 0.182 nan 8.250 nan 0.000 0.441 337 M N 0.037 119.722 119.600 0.143 0.000 2.086 337 M HA -0.179 4.298 4.480 -0.006 0.000 0.261 337 M C 2.186 178.571 176.300 0.140 0.000 1.067 337 M CA 1.420 56.819 55.300 0.166 0.000 1.116 337 M CB -0.231 32.467 32.600 0.164 0.000 1.348 337 M HN 0.007 nan 8.290 nan 0.000 0.407 338 V N 0.930 120.954 119.914 0.183 0.000 2.287 338 V HA -0.279 3.837 4.120 -0.006 0.000 0.248 338 V C 2.242 178.477 176.094 0.234 0.000 1.053 338 V CA 1.914 64.369 62.300 0.259 0.000 1.027 338 V CB -0.610 31.496 31.823 0.472 0.000 0.646 338 V HN 0.420 nan 8.190 nan 0.000 0.447 339 I N -0.013 120.684 120.570 0.212 0.000 2.163 339 I HA -0.291 3.875 4.170 -0.006 0.000 0.243 339 I C 2.478 178.656 176.117 0.102 0.000 1.085 339 I CA 2.084 63.471 61.300 0.145 0.000 1.347 339 I CB -0.502 37.535 38.000 0.062 0.000 1.044 339 I HN 0.427 nan 8.210 nan 0.000 0.408 340 D N 0.692 121.146 120.400 0.090 0.000 2.097 340 D HA -0.195 4.442 4.640 -0.006 0.000 0.195 340 D C 2.349 178.679 176.300 0.050 0.000 0.989 340 D CA 1.550 55.587 54.000 0.062 0.000 0.827 340 D CB 0.056 40.894 40.800 0.063 0.000 0.966 340 D HN 0.273 nan 8.370 nan 0.000 0.456 341 M N -0.001 119.636 119.600 0.061 0.000 2.117 341 M HA -0.152 4.324 4.480 -0.006 0.000 0.262 341 M C 2.349 178.685 176.300 0.060 0.000 1.065 341 M CA 0.891 56.217 55.300 0.043 0.000 1.114 341 M CB 0.087 32.710 32.600 0.038 0.000 1.361 341 M HN -0.055 nan 8.290 nan 0.000 0.408 342 V N 0.220 120.193 119.914 0.098 0.000 2.488 342 V HA -0.195 3.922 4.120 -0.006 0.000 0.246 342 V C 2.168 178.334 176.094 0.120 0.000 1.046 342 V CA 1.272 63.653 62.300 0.135 0.000 1.053 342 V CB -0.544 31.381 31.823 0.171 0.000 0.679 342 V HN 0.452 nan 8.190 nan 0.000 0.458 343 L N 0.424 121.694 121.223 0.079 0.000 2.131 343 L HA -0.128 4.208 4.340 -0.006 0.000 0.210 343 L C 2.653 179.541 176.870 0.031 0.000 1.092 343 L CA 1.341 56.208 54.840 0.045 0.000 0.759 343 L CB -0.699 41.375 42.059 0.024 0.000 0.903 343 L HN 0.371 nan 8.230 nan 0.000 0.435 344 A N -0.101 122.729 122.820 0.018 0.000 2.070 344 A HA -0.192 4.125 4.320 -0.006 0.000 0.220 344 A C 2.285 179.848 177.584 -0.035 0.000 1.159 344 A CA 1.863 53.877 52.037 -0.038 0.000 0.656 344 A CB -0.822 18.146 19.000 -0.053 0.000 0.800 344 A HN 0.523 nan 8.150 nan 0.000 0.453 345 T N -2.214 112.393 114.554 0.088 0.000 3.160 345 T HA -0.016 4.330 4.350 -0.006 0.000 0.257 345 T C 0.472 175.301 174.700 0.216 0.000 1.147 345 T CA 0.413 62.641 62.100 0.212 0.000 1.064 345 T CB -0.501 68.543 68.868 0.292 0.000 0.949 345 T HN 0.315 nan 8.240 nan 0.000 0.526 346 D N 1.226 121.698 120.400 0.121 0.000 2.382 346 D HA 0.041 4.677 4.640 -0.006 0.000 0.259 346 D C 1.149 177.523 176.300 0.122 0.000 1.224 346 D CA -0.285 53.779 54.000 0.106 0.000 0.894 346 D CB 0.780 41.607 40.800 0.045 0.000 1.127 346 D HN -0.004 nan 8.370 nan 0.000 0.487 347 M N 2.485 122.184 119.600 0.166 0.000 2.279 347 M HA -0.149 4.327 4.480 -0.006 0.000 0.264 347 M C 1.980 178.351 176.300 0.119 0.000 1.062 347 M CA 0.866 56.280 55.300 0.190 0.000 1.099 347 M CB -1.151 31.562 32.600 0.188 0.000 1.394 347 M HN 0.501 nan 8.290 nan 0.000 0.426 348 S N -0.894 114.839 115.700 0.054 0.000 2.555 348 S HA -0.013 4.454 4.470 -0.006 0.000 0.230 348 S C 1.403 176.030 174.600 0.045 0.000 0.978 348 S CA 0.520 58.740 58.200 0.033 0.000 0.934 348 S CB -0.113 63.091 63.200 0.006 0.000 0.766 348 S HN 0.293 nan 8.310 nan 0.000 0.533 349 K N 0.424 120.853 120.400 0.049 0.000 2.373 349 K HA 0.183 4.500 4.320 -0.006 0.000 0.202 349 K C 1.098 177.699 176.600 0.002 0.000 1.025 349 K CA 0.164 56.457 56.287 0.010 0.000 1.115 349 K CB -0.152 32.335 32.500 -0.022 0.000 0.858 349 K HN 0.622 nan 8.250 nan 0.000 0.525 350 H N 1.540 120.602 119.070 -0.012 0.000 2.293 350 H HA -0.024 4.529 4.556 -0.006 0.000 0.300 350 H C 1.851 177.198 175.328 0.033 0.000 1.082 350 H CA 1.875 57.935 56.048 0.020 0.000 1.308 350 H CB 0.266 30.131 29.762 0.171 0.000 1.375 350 H HN -0.112 nan 8.280 nan 0.000 0.495 351 M N 0.069 119.612 119.600 -0.096 0.000 2.065 351 M HA -0.188 4.288 4.480 -0.006 0.000 0.259 351 M C 2.699 178.920 176.300 -0.132 0.000 1.071 351 M CA 1.823 57.042 55.300 -0.136 0.000 1.109 351 M CB -1.535 31.066 32.600 0.002 0.000 1.313 351 M HN 0.476 nan 8.290 nan 0.000 0.408 352 S N 0.523 116.177 115.700 -0.077 0.000 2.381 352 S HA -0.211 4.255 4.470 -0.006 0.000 0.230 352 S C 1.968 176.514 174.600 -0.091 0.000 1.052 352 S CA 1.783 59.943 58.200 -0.066 0.000 1.068 352 S CB -0.374 62.799 63.200 -0.045 0.000 0.918 352 S HN 0.385 nan 8.310 nan 0.000 0.448 353 L N 0.505 121.649 121.223 -0.131 0.000 2.095 353 L HA 0.244 4.580 4.340 -0.006 0.000 0.204 353 L C 2.240 179.036 176.870 -0.124 0.000 1.080 353 L CA 1.406 56.168 54.840 -0.131 0.000 0.759 353 L CB -0.682 41.267 42.059 -0.184 0.000 0.914 353 L HN 0.470 nan 8.230 nan 0.000 0.439 354 L N -0.147 120.957 121.223 -0.197 0.000 2.046 354 L HA -0.085 4.251 4.340 -0.006 0.000 0.208 354 L C 2.475 179.290 176.870 -0.092 0.000 1.077 354 L CA 2.059 56.804 54.840 -0.158 0.000 0.747 354 L CB -1.005 40.883 42.059 -0.284 0.000 0.896 354 L HN 0.245 nan 8.230 nan 0.000 0.432 355 A N -0.844 121.921 122.820 -0.091 0.000 1.933 355 A HA -0.246 4.070 4.320 -0.006 0.000 0.218 355 A C 1.953 179.511 177.584 -0.042 0.000 1.175 355 A CA 2.065 54.070 52.037 -0.055 0.000 0.628 355 A CB -0.905 18.067 19.000 -0.047 0.000 0.814 355 A HN 0.550 nan 8.150 nan 0.000 0.444 356 D N -0.990 119.383 120.400 -0.046 0.000 2.183 356 D HA -0.050 4.586 4.640 -0.006 0.000 0.203 356 D C 1.756 178.038 176.300 -0.030 0.000 0.969 356 D CA 0.746 54.725 54.000 -0.035 0.000 0.842 356 D CB -0.098 40.681 40.800 -0.036 0.000 0.957 356 D HN 0.324 nan 8.370 nan 0.000 0.484 357 L N 1.025 122.232 121.223 -0.028 0.000 2.046 357 L HA -0.115 4.221 4.340 -0.006 0.000 0.208 357 L C 1.722 178.578 176.870 -0.023 0.000 1.077 357 L CA 1.759 56.591 54.840 -0.013 0.000 0.747 357 L CB -0.212 41.854 42.059 0.013 0.000 0.896 357 L HN -0.147 nan 8.230 nan 0.000 0.432 358 K N -1.196 119.188 120.400 -0.026 0.000 2.032 358 K HA -0.165 4.151 4.320 -0.006 0.000 0.209 358 K C 1.839 178.421 176.600 -0.029 0.000 1.048 358 K CA 2.064 58.335 56.287 -0.027 0.000 0.927 358 K CB -0.465 32.020 32.500 -0.024 0.000 0.712 358 K HN 0.399 nan 8.250 nan 0.000 0.441 359 T N 1.276 115.813 114.554 -0.028 0.000 2.803 359 T HA -0.155 4.191 4.350 -0.006 0.000 0.269 359 T C 1.671 176.352 174.700 -0.030 0.000 1.052 359 T CA 1.172 63.257 62.100 -0.026 0.000 1.136 359 T CB -0.045 68.808 68.868 -0.024 0.000 0.864 359 T HN 0.235 nan 8.240 nan 0.000 0.467 360 M N 0.482 120.061 119.600 -0.034 0.000 2.288 360 M HA -0.008 4.469 4.480 -0.006 0.000 0.266 360 M C 2.050 178.319 176.300 -0.052 0.000 1.072 360 M CA 0.936 56.213 55.300 -0.040 0.000 1.132 360 M CB -0.029 32.548 32.600 -0.037 0.000 1.386 360 M HN 0.090 nan 8.290 nan 0.000 0.432 361 V N 0.584 120.465 119.914 -0.055 0.000 2.358 361 V HA -0.241 3.875 4.120 -0.006 0.000 0.246 361 V C 1.740 177.802 176.094 -0.053 0.000 1.047 361 V CA 1.838 64.099 62.300 -0.067 0.000 1.035 361 V CB -0.731 31.051 31.823 -0.068 0.000 0.658 361 V HN 0.491 nan 8.190 nan 0.000 0.452 362 E N 0.301 120.476 120.200 -0.041 0.000 2.331 362 E HA -0.179 4.167 4.350 -0.006 0.000 0.199 362 E C 1.547 178.127 176.600 -0.034 0.000 1.008 362 E CA 1.590 57.969 56.400 -0.034 0.000 0.843 362 E CB -0.109 29.575 29.700 -0.027 0.000 0.761 362 E HN 0.770 nan 8.360 nan 0.000 0.507 363 T N -1.321 113.210 114.554 -0.037 0.000 3.380 363 T HA 0.113 4.459 4.350 -0.006 0.000 0.289 363 T C -0.007 174.667 174.700 -0.044 0.000 1.012 363 T CA -0.833 61.245 62.100 -0.036 0.000 0.944 363 T CB -0.054 68.796 68.868 -0.030 0.000 1.172 363 T HN 0.006 nan 8.240 nan 0.000 0.502 364 K N 1.438 121.806 120.400 -0.053 0.000 2.355 364 K HA 0.316 4.632 4.320 -0.006 0.000 0.270 364 K C -0.755 175.809 176.600 -0.059 0.000 1.003 364 K CA -0.343 55.905 56.287 -0.065 0.000 0.957 364 K CB 0.633 33.084 32.500 -0.081 0.000 0.939 364 K HN 0.204 nan 8.250 nan 0.000 0.482 365 K N 1.994 122.355 120.400 -0.064 0.000 2.376 365 K HA 0.334 4.650 4.320 -0.006 0.000 0.257 365 K C -0.887 175.673 176.600 -0.067 0.000 0.939 365 K CA -0.992 55.261 56.287 -0.058 0.000 0.809 365 K CB 2.157 34.626 32.500 -0.051 0.000 1.121 365 K HN 0.619 nan 8.250 nan 0.000 0.425 366 V N -1.232 118.646 119.914 -0.060 0.000 2.962 366 V HA 0.592 4.708 4.120 -0.006 0.000 0.313 366 V C 0.098 176.160 176.094 -0.052 0.000 1.099 366 V CA -0.936 61.326 62.300 -0.063 0.000 0.971 366 V CB 1.531 33.314 31.823 -0.066 0.000 1.028 366 V HN 0.874 nan 8.190 nan 0.000 0.430 367 T N -0.257 114.265 114.554 -0.053 0.000 2.816 367 T HA 0.319 4.665 4.350 -0.006 0.000 0.282 367 T C 1.416 176.093 174.700 -0.039 0.000 0.993 367 T CA 0.242 62.316 62.100 -0.043 0.000 0.994 367 T CB 1.096 69.938 68.868 -0.043 0.000 1.025 367 T HN 1.566 nan 8.240 nan 0.000 0.529 368 S N 0.421 116.101 115.700 -0.032 0.000 2.419 368 S HA -0.153 4.313 4.470 -0.006 0.000 0.233 368 S C 2.088 176.671 174.600 -0.028 0.000 1.016 368 S CA 1.033 59.216 58.200 -0.028 0.000 0.974 368 S CB -1.179 62.007 63.200 -0.024 0.000 0.786 368 S HN 0.916 nan 8.310 nan 0.000 0.492 369 S N 0.687 116.369 115.700 -0.030 0.000 2.453 369 S HA 0.389 4.856 4.470 -0.006 0.000 0.231 369 S C 1.748 176.329 174.600 -0.033 0.000 1.005 369 S CA 0.698 58.881 58.200 -0.028 0.000 0.949 369 S CB -0.598 62.586 63.200 -0.027 0.000 0.774 369 S HN 1.367 nan 8.310 nan 0.000 0.510 370 G N 0.114 108.890 108.800 -0.041 0.000 2.255 370 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.196 370 G HA3 -0.178 3.779 3.960 -0.006 0.000 0.196 370 G C -0.021 174.843 174.900 -0.061 0.000 0.998 370 G CA -0.262 44.809 45.100 -0.049 0.000 0.656 370 G HN 0.601 nan 8.290 nan 0.000 0.490 371 V N 2.779 122.658 119.914 -0.060 0.000 2.585 371 V HA 0.388 4.504 4.120 -0.006 0.000 0.296 371 V C 1.441 177.482 176.094 -0.088 0.000 1.035 371 V CA -0.130 62.126 62.300 -0.073 0.000 1.084 371 V CB 1.135 32.919 31.823 -0.066 0.000 0.953 371 V HN 0.364 nan 8.190 nan 0.000 0.483 372 L N 4.416 125.572 121.223 -0.112 0.000 2.467 372 L HA 0.256 4.592 4.340 -0.006 0.000 0.270 372 L C -0.092 176.703 176.870 -0.125 0.000 1.205 372 L CA -0.035 54.731 54.840 -0.124 0.000 0.828 372 L CB 0.488 42.455 42.059 -0.153 0.000 1.101 372 L HN 0.495 nan 8.230 nan 0.000 0.479 373 L N 3.781 124.940 121.223 -0.108 0.000 2.298 373 L HA 0.454 4.790 4.340 -0.006 0.000 0.284 373 L C -0.941 175.869 176.870 -0.100 0.000 1.013 373 L CA 0.131 54.912 54.840 -0.099 0.000 0.824 373 L CB 0.881 42.897 42.059 -0.072 0.000 1.221 373 L HN 0.388 nan 8.230 nan 0.000 0.418 374 L N 5.301 126.454 121.223 -0.117 0.000 2.433 374 L HA 0.336 4.673 4.340 -0.006 0.000 0.256 374 L C 0.580 177.408 176.870 -0.069 0.000 1.063 374 L CA -0.503 54.278 54.840 -0.099 0.000 0.922 374 L CB 1.083 43.062 42.059 -0.134 0.000 1.238 374 L HN 0.622 nan 8.230 nan 0.000 0.466 375 D N 0.385 120.760 120.400 -0.042 0.000 2.097 375 D HA -0.093 4.544 4.640 -0.006 0.000 0.195 375 D C 0.325 176.630 176.300 0.008 0.000 0.989 375 D CA 1.246 55.234 54.000 -0.020 0.000 0.827 375 D CB 0.216 41.007 40.800 -0.015 0.000 0.966 375 D HN 0.316 nan 8.370 nan 0.000 0.456 376 N N -1.513 117.200 118.700 0.022 0.000 2.457 376 N HA 0.133 4.870 4.740 -0.006 0.000 0.290 376 N C 0.148 175.719 175.510 0.102 0.000 1.232 376 N CA -0.753 52.337 53.050 0.067 0.000 0.852 376 N CB 0.946 39.470 38.487 0.062 0.000 1.313 376 N HN -0.075 nan 8.380 nan 0.000 0.522 377 Y N 1.100 121.415 120.300 0.025 0.000 2.151 377 Y HA -0.247 4.298 4.550 -0.009 0.000 0.284 377 Y C 1.790 177.717 175.900 0.046 0.000 1.166 377 Y CA 2.181 60.306 58.100 0.042 0.000 1.163 377 Y CB -0.582 37.898 38.460 0.034 0.000 0.974 377 Y HN 0.533 nan 8.280 nan 0.000 0.511 378 T N 0.329 114.865 114.554 -0.030 0.000 2.720 378 T HA -0.201 4.145 4.350 -0.006 0.000 0.268 378 T C 1.371 175.997 174.700 -0.124 0.000 1.037 378 T CA 1.689 63.724 62.100 -0.107 0.000 1.144 378 T CB -0.321 68.546 68.868 -0.003 0.000 0.864 378 T HN 0.453 nan 8.240 nan 0.000 0.444 379 D N 0.809 121.168 120.400 -0.067 0.000 2.103 379 D HA 0.008 4.644 4.640 -0.006 0.000 0.199 379 D C 2.432 178.715 176.300 -0.029 0.000 0.978 379 D CA 0.772 54.745 54.000 -0.046 0.000 0.829 379 D CB -0.234 40.545 40.800 -0.035 0.000 0.981 379 D HN 0.316 nan 8.370 nan 0.000 0.464 380 R N 0.156 120.644 120.500 -0.020 0.000 2.083 380 R HA -0.112 4.224 4.340 -0.006 0.000 0.237 380 R C 2.327 178.672 176.300 0.076 0.000 1.137 380 R CA 0.669 56.841 56.100 0.120 0.000 0.951 380 R CB -0.369 30.030 30.300 0.166 0.000 0.851 380 R HN 0.128 nan 8.270 nan 0.000 0.434 381 I N 1.217 121.648 120.570 -0.231 0.000 2.394 381 I HA -0.242 3.925 4.170 -0.006 0.000 0.251 381 I C 2.351 178.398 176.117 -0.117 0.000 1.136 381 I CA 1.471 62.602 61.300 -0.281 0.000 1.425 381 I CB -0.237 37.368 38.000 -0.660 0.000 1.079 381 I HN 0.163 nan 8.210 nan 0.000 0.425 382 Q N -0.388 119.361 119.800 -0.085 0.000 2.119 382 Q HA -0.151 4.185 4.340 -0.006 0.000 0.201 382 Q C 2.184 178.210 176.000 0.044 0.000 0.972 382 Q CA 1.880 57.667 55.803 -0.027 0.000 0.847 382 Q CB 0.093 28.814 28.738 -0.029 0.000 0.903 382 Q HN 0.450 nan 8.270 nan 0.000 0.433 383 V N 0.915 120.891 119.914 0.103 0.000 2.307 383 V HA -0.272 3.844 4.120 -0.006 0.000 0.245 383 V C 2.275 178.490 176.094 0.202 0.000 1.045 383 V CA 1.445 63.877 62.300 0.221 0.000 1.024 383 V CB -0.526 31.495 31.823 0.330 0.000 0.651 383 V HN 0.368 nan 8.190 nan 0.000 0.449 384 L N -0.714 120.550 121.223 0.068 0.000 2.083 384 L HA -0.159 4.177 4.340 -0.006 0.000 0.209 384 L C 2.800 179.651 176.870 -0.031 0.000 1.083 384 L CA 1.513 56.316 54.840 -0.061 0.000 0.752 384 L CB -0.672 41.293 42.059 -0.158 0.000 0.899 384 L HN 0.222 nan 8.230 nan 0.000 0.433 385 R N 0.262 120.756 120.500 -0.009 0.000 2.097 385 R HA -0.185 4.152 4.340 -0.006 0.000 0.236 385 R C 2.090 178.395 176.300 0.008 0.000 1.135 385 R CA 1.913 58.008 56.100 -0.008 0.000 0.934 385 R CB -0.517 29.772 30.300 -0.017 0.000 0.846 385 R HN 0.507 nan 8.270 nan 0.000 0.431 386 N N 0.345 119.070 118.700 0.041 0.000 2.331 386 N HA -0.146 4.590 4.740 -0.006 0.000 0.180 386 N C 1.826 177.242 175.510 -0.157 0.000 1.019 386 N CA 0.829 53.909 53.050 0.050 0.000 0.881 386 N CB -0.049 38.528 38.487 0.149 0.000 0.972 386 N HN 0.285 nan 8.380 nan 0.000 0.435 387 M N 0.926 120.416 119.600 -0.184 0.000 2.067 387 M HA -0.129 4.347 4.480 -0.006 0.000 0.260 387 M C 1.880 177.980 176.300 -0.335 0.000 1.069 387 M CA 1.442 56.461 55.300 -0.468 0.000 1.117 387 M CB 0.014 32.504 32.600 -0.184 0.000 1.334 387 M HN -0.148 nan 8.290 nan 0.000 0.407 388 V N -0.217 119.593 119.914 -0.172 0.000 2.490 388 V HA -0.277 3.839 4.120 -0.006 0.000 0.250 388 V C 2.323 178.341 176.094 -0.126 0.000 1.061 388 V CA 2.236 64.447 62.300 -0.148 0.000 1.064 388 V CB -1.269 30.491 31.823 -0.106 0.000 0.670 388 V HN 0.607 nan 8.190 nan 0.000 0.461 389 H N -0.692 118.271 119.070 -0.178 0.000 2.389 389 H HA -0.150 4.402 4.556 -0.007 0.000 0.299 389 H C 2.214 177.437 175.328 -0.175 0.000 1.081 389 H CA 2.107 58.081 56.048 -0.123 0.000 1.345 389 H CB -0.465 29.257 29.762 -0.067 0.000 1.393 389 H HN 0.407 nan 8.280 nan 0.000 0.520 390 C N 0.197 119.232 119.300 -0.442 0.000 2.446 390 C HA 0.069 4.525 4.460 -0.006 0.000 0.277 390 C C 3.098 177.981 174.990 -0.177 0.000 1.275 390 C CA 0.923 59.549 59.018 -0.654 0.000 1.727 390 C CB -1.257 25.657 27.740 -1.376 0.000 2.010 390 C HN 0.783 nan 8.230 nan 0.000 0.486 391 A N 0.379 123.107 122.820 -0.154 0.000 1.908 391 A HA -0.262 4.054 4.320 -0.006 0.000 0.218 391 A C 1.884 179.421 177.584 -0.077 0.000 1.181 391 A CA 2.401 54.416 52.037 -0.036 0.000 0.627 391 A CB -0.700 18.237 19.000 -0.105 0.000 0.818 391 A HN 0.571 nan 8.150 nan 0.000 0.445 392 D N -0.331 120.000 120.400 -0.115 0.000 2.144 392 D HA -0.053 4.583 4.640 -0.006 0.000 0.200 392 D C 1.079 177.421 176.300 0.070 0.000 0.978 392 D CA 0.864 54.854 54.000 -0.016 0.000 0.833 392 D CB -0.116 40.694 40.800 0.016 0.000 0.961 392 D HN 0.406 nan 8.370 nan 0.000 0.470 393 L N 0.493 121.714 121.223 -0.003 0.000 3.034 393 L HA 0.211 4.547 4.340 -0.006 0.000 0.245 393 L C 1.387 178.366 176.870 0.182 0.000 1.295 393 L CA -0.093 54.772 54.840 0.041 0.000 1.068 393 L CB 0.324 42.308 42.059 -0.126 0.000 1.426 393 L HN -0.026 nan 8.230 nan 0.000 0.531 394 S N -2.990 112.797 115.700 0.145 0.000 2.503 394 S HA -0.023 4.443 4.470 -0.006 0.000 0.217 394 S C 1.283 175.843 174.600 -0.068 0.000 0.999 394 S CA -0.015 58.280 58.200 0.158 0.000 0.914 394 S CB -0.217 63.066 63.200 0.139 0.000 0.782 394 S HN 0.508 nan 8.310 nan 0.000 0.520 395 N N 3.126 121.766 118.700 -0.100 0.000 2.049 395 N HA -0.116 4.620 4.740 -0.006 0.000 0.198 395 N C -1.354 174.025 175.510 -0.219 0.000 1.030 395 N CA 1.881 54.892 53.050 -0.064 0.000 0.870 395 N CB -1.010 37.523 38.487 0.076 0.000 1.045 395 N HN 0.425 nan 8.380 nan 0.000 0.434 396 P HA -0.055 nan 4.420 nan 0.000 0.234 396 P C 0.876 177.806 177.300 -0.617 0.000 1.167 396 P CA 1.151 63.505 63.100 -1.244 0.000 0.763 396 P CB -0.023 31.241 31.700 -0.726 0.000 0.835 397 T N -5.305 109.037 114.554 -0.354 0.000 3.086 397 T HA 0.156 4.502 4.350 -0.006 0.000 0.250 397 T C 0.853 175.590 174.700 0.061 0.000 1.074 397 T CA -0.123 61.839 62.100 -0.229 0.000 0.988 397 T CB -0.198 68.374 68.868 -0.493 0.000 0.988 397 T HN -0.168 nan 8.240 nan 0.000 0.530 398 K N 2.935 123.345 120.400 0.017 0.000 2.090 398 K HA 0.396 4.713 4.320 -0.006 0.000 0.250 398 K C 0.468 177.134 176.600 0.110 0.000 1.004 398 K CA -0.241 56.091 56.287 0.075 0.000 0.919 398 K CB 1.061 33.597 32.500 0.060 0.000 1.045 398 K HN 0.483 nan 8.250 nan 0.000 0.471 399 S N 0.925 116.689 115.700 0.107 0.000 2.563 399 S HA -0.060 4.406 4.470 -0.006 0.000 0.294 399 S C 1.270 175.911 174.600 0.068 0.000 1.279 399 S CA -0.538 57.703 58.200 0.069 0.000 1.069 399 S CB 0.252 63.481 63.200 0.049 0.000 0.828 399 S HN 0.508 nan 8.310 nan 0.000 0.497 400 L N 1.875 123.103 121.223 0.008 0.000 2.351 400 L HA -0.143 4.194 4.340 -0.006 0.000 0.220 400 L C 2.435 179.232 176.870 -0.121 0.000 1.127 400 L CA 1.949 56.757 54.840 -0.054 0.000 0.786 400 L CB -0.972 40.900 42.059 -0.312 0.000 0.914 400 L HN 1.003 nan 8.230 nan 0.000 0.443 401 E N -0.986 119.152 120.200 -0.103 0.000 2.150 401 E HA -0.207 4.139 4.350 -0.006 0.000 0.193 401 E C 1.952 178.459 176.600 -0.156 0.000 0.985 401 E CA 1.251 57.569 56.400 -0.136 0.000 0.814 401 E CB -0.022 29.617 29.700 -0.102 0.000 0.752 401 E HN 0.603 nan 8.360 nan 0.000 0.466 402 L N -0.462 120.739 121.223 -0.037 0.000 2.200 402 L HA -0.019 4.317 4.340 -0.006 0.000 0.200 402 L C 2.520 179.455 176.870 0.108 0.000 1.072 402 L CA 0.450 55.279 54.840 -0.018 0.000 0.787 402 L CB -0.690 41.502 42.059 0.222 0.000 0.957 402 L HN 0.132 nan 8.230 nan 0.000 0.459 403 Y N 1.909 122.301 120.300 0.153 0.000 2.102 403 Y HA -0.286 4.261 4.550 -0.006 0.000 0.280 403 Y C 2.646 178.672 175.900 0.211 0.000 1.178 403 Y CA 1.550 59.820 58.100 0.283 0.000 1.146 403 Y CB -0.388 38.199 38.460 0.210 0.000 0.968 403 Y HN 0.027 nan 8.280 nan 0.000 0.504 404 R N -0.222 120.260 120.500 -0.031 0.000 2.115 404 R HA -0.165 4.171 4.340 -0.006 0.000 0.230 404 R C 2.288 178.511 176.300 -0.127 0.000 1.111 404 R CA 1.518 57.541 56.100 -0.127 0.000 0.976 404 R CB -0.289 29.911 30.300 -0.167 0.000 0.870 404 R HN 0.560 nan 8.270 nan 0.000 0.445 405 Q N -0.504 119.137 119.800 -0.264 0.000 2.046 405 Q HA -0.183 4.153 4.340 -0.006 0.000 0.200 405 Q C 1.905 177.804 176.000 -0.168 0.000 0.975 405 Q CA 1.624 57.157 55.803 -0.450 0.000 0.836 405 Q CB -0.172 27.867 28.738 -1.165 0.000 0.896 405 Q HN 0.471 nan 8.270 nan 0.000 0.428 406 W N 0.618 122.017 121.300 0.165 0.000 2.338 406 W HA -0.180 4.477 4.660 -0.006 0.000 0.304 406 W C 2.463 179.053 176.519 0.118 0.000 1.212 406 W CA 1.047 58.552 57.345 0.266 0.000 1.264 406 W CB -0.390 29.288 29.460 0.363 0.000 1.142 406 W HN 0.109 nan 8.180 nan 0.000 0.512 407 T N -0.364 114.321 114.554 0.218 0.000 2.708 407 T HA -0.263 4.083 4.350 -0.006 0.000 0.266 407 T C 1.427 176.109 174.700 -0.030 0.000 1.037 407 T CA 1.689 63.788 62.100 -0.002 0.000 1.146 407 T CB -0.654 68.153 68.868 -0.103 0.000 0.865 407 T HN 0.205 nan 8.240 nan 0.000 0.435 408 D N 0.903 121.303 120.400 -0.001 0.000 2.116 408 D HA -0.152 4.484 4.640 -0.006 0.000 0.193 408 D C 2.321 178.630 176.300 0.015 0.000 0.998 408 D CA 1.244 55.243 54.000 -0.002 0.000 0.836 408 D CB -0.012 40.766 40.800 -0.037 0.000 0.951 408 D HN 0.302 nan 8.370 nan 0.000 0.449 409 R N -0.304 120.237 120.500 0.069 0.000 2.075 409 R HA -0.110 4.226 4.340 -0.006 0.000 0.232 409 R C 2.473 178.804 176.300 0.053 0.000 1.126 409 R CA 0.836 57.012 56.100 0.126 0.000 0.963 409 R CB -0.305 30.159 30.300 0.274 0.000 0.858 409 R HN 0.217 nan 8.270 nan 0.000 0.435 410 I N 0.485 121.000 120.570 -0.091 0.000 2.394 410 I HA -0.220 3.946 4.170 -0.006 0.000 0.251 410 I C 1.772 177.557 176.117 -0.553 0.000 1.136 410 I CA 1.459 62.429 61.300 -0.550 0.000 1.425 410 I CB 0.034 37.419 38.000 -1.025 0.000 1.079 410 I HN 0.136 nan 8.210 nan 0.000 0.425 411 M N -0.472 118.923 119.600 -0.342 0.000 2.175 411 M HA -0.169 4.308 4.480 -0.006 0.000 0.264 411 M C 2.194 178.463 176.300 -0.052 0.000 1.063 411 M CA 1.381 56.509 55.300 -0.287 0.000 1.119 411 M CB -1.334 31.212 32.600 -0.089 0.000 1.377 411 M HN 0.375 nan 8.290 nan 0.000 0.415 412 E N 0.434 120.660 120.200 0.042 0.000 2.072 412 E HA -0.218 4.128 4.350 -0.006 0.000 0.191 412 E C 1.948 178.621 176.600 0.121 0.000 0.985 412 E CA 1.201 57.679 56.400 0.130 0.000 0.801 412 E CB 0.109 29.863 29.700 0.091 0.000 0.750 412 E HN 0.564 nan 8.360 nan 0.000 0.452 413 E N -0.586 119.654 120.200 0.067 0.000 2.047 413 E HA -0.173 4.173 4.350 -0.006 0.000 0.191 413 E C 1.894 178.619 176.600 0.209 0.000 0.987 413 E CA 0.895 57.366 56.400 0.119 0.000 0.799 413 E CB -0.100 29.665 29.700 0.109 0.000 0.752 413 E HN 0.209 nan 8.360 nan 0.000 0.449 414 F N 0.156 120.017 119.950 -0.148 0.000 2.126 414 F HA -0.160 4.363 4.527 -0.007 0.000 0.299 414 F C 2.088 177.796 175.800 -0.154 0.000 1.096 414 F CA 0.956 58.826 58.000 -0.216 0.000 1.255 414 F CB -0.822 37.937 39.000 -0.401 0.000 0.997 414 F HN 0.111 nan 8.300 nan 0.000 0.479 415 F N 0.026 120.078 119.950 0.171 0.000 2.234 415 F HA -0.146 4.378 4.527 -0.006 0.000 0.299 415 F C 2.528 178.364 175.800 0.060 0.000 1.087 415 F CA 1.012 59.063 58.000 0.086 0.000 1.340 415 F CB -1.231 37.807 39.000 0.063 0.000 1.031 415 F HN 0.056 nan 8.300 nan 0.000 0.500 416 Q N -0.025 119.914 119.800 0.231 0.000 2.167 416 Q HA -0.242 4.094 4.340 -0.006 0.000 0.202 416 Q C 2.313 178.355 176.000 0.071 0.000 0.970 416 Q CA 1.308 57.191 55.803 0.133 0.000 0.855 416 Q CB -0.138 28.662 28.738 0.103 0.000 0.911 416 Q HN 0.501 nan 8.270 nan 0.000 0.438 417 Q N -0.845 118.976 119.800 0.036 0.000 2.124 417 Q HA -0.147 4.189 4.340 -0.006 0.000 0.202 417 Q C 1.838 177.869 176.000 0.052 0.000 0.977 417 Q CA 1.491 57.256 55.803 -0.063 0.000 0.850 417 Q CB -0.257 28.396 28.738 -0.143 0.000 0.901 417 Q HN 0.489 nan 8.270 nan 0.000 0.429 418 G N 0.451 109.313 108.800 0.104 0.000 2.432 418 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.219 418 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.219 418 G C 0.939 175.915 174.900 0.127 0.000 1.135 418 G CA 0.969 46.151 45.100 0.137 0.000 0.767 418 G HN 0.367 nan 8.290 nan 0.000 0.550 419 D N 0.791 121.263 120.400 0.120 0.000 2.117 419 D HA -0.053 4.584 4.640 -0.006 0.000 0.198 419 D C 2.512 178.873 176.300 0.101 0.000 0.982 419 D CA 0.727 54.784 54.000 0.095 0.000 0.828 419 D CB -0.072 40.778 40.800 0.083 0.000 0.967 419 D HN 0.213 nan 8.370 nan 0.000 0.464 420 K N 0.951 121.422 120.400 0.118 0.000 2.063 420 K HA -0.144 4.172 4.320 -0.006 0.000 0.208 420 K C 2.078 178.815 176.600 0.229 0.000 1.048 420 K CA 0.886 57.278 56.287 0.175 0.000 0.928 420 K CB -0.314 32.292 32.500 0.178 0.000 0.713 420 K HN 0.320 nan 8.250 nan 0.000 0.442 421 E N 0.610 120.960 120.200 0.250 0.000 2.077 421 E HA -0.148 4.198 4.350 -0.006 0.000 0.193 421 E C 2.310 178.960 176.600 0.083 0.000 0.989 421 E CA 0.928 57.432 56.400 0.175 0.000 0.800 421 E CB -0.024 29.771 29.700 0.158 0.000 0.746 421 E HN 0.216 nan 8.360 nan 0.000 0.452 422 R N 0.800 121.348 120.500 0.079 0.000 2.070 422 R HA -0.154 4.183 4.340 -0.006 0.000 0.233 422 R C 2.236 178.563 176.300 0.046 0.000 1.137 422 R CA 1.505 57.636 56.100 0.052 0.000 0.945 422 R CB -0.109 30.221 30.300 0.050 0.000 0.845 422 R HN 0.177 nan 8.270 nan 0.000 0.430 423 E N -0.107 120.129 120.200 0.060 0.000 2.114 423 E HA -0.238 4.108 4.350 -0.006 0.000 0.199 423 E C 1.801 178.427 176.600 0.043 0.000 1.008 423 E CA 1.418 57.850 56.400 0.053 0.000 0.810 423 E CB 0.003 29.743 29.700 0.067 0.000 0.739 423 E HN 0.287 nan 8.360 nan 0.000 0.456 424 R N -0.798 119.730 120.500 0.048 0.000 2.317 424 R HA 0.110 4.446 4.340 -0.006 0.000 0.208 424 R C 0.954 177.251 176.300 -0.004 0.000 0.914 424 R CA 0.462 56.574 56.100 0.021 0.000 1.060 424 R CB 0.633 30.942 30.300 0.015 0.000 1.015 424 R HN 0.193 nan 8.270 nan 0.000 0.498 425 G N 2.201 111.003 108.800 0.004 0.000 2.273 425 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.280 425 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.280 425 G C 0.116 175.002 174.900 -0.024 0.000 1.047 425 G CA 0.112 45.209 45.100 -0.006 0.000 0.869 425 G HN 0.207 nan 8.290 nan 0.000 0.502 426 M N -0.346 119.234 119.600 -0.034 0.000 2.228 426 M HA 0.281 4.757 4.480 -0.006 0.000 0.351 426 M C 1.238 177.514 176.300 -0.041 0.000 1.233 426 M CA 0.630 55.894 55.300 -0.060 0.000 1.129 426 M CB 0.557 33.099 32.600 -0.097 0.000 1.604 426 M HN 0.274 nan 8.290 nan 0.000 0.457 427 E N 2.294 122.467 120.200 -0.046 0.000 2.526 427 E HA 0.214 4.560 4.350 -0.006 0.000 0.208 427 E C -0.364 176.210 176.600 -0.044 0.000 0.997 427 E CA -0.076 56.302 56.400 -0.036 0.000 0.961 427 E CB 0.454 30.137 29.700 -0.029 0.000 1.030 427 E HN 0.622 nan 8.360 nan 0.000 0.483 428 I N 2.942 123.477 120.570 -0.059 0.000 2.471 428 I HA -0.069 4.097 4.170 -0.006 0.000 0.294 428 I C 0.139 176.213 176.117 -0.072 0.000 1.123 428 I CA -0.017 61.243 61.300 -0.066 0.000 1.336 428 I CB -0.130 37.823 38.000 -0.079 0.000 1.430 428 I HN 0.027 nan 8.210 nan 0.000 0.533 429 S N 5.472 121.128 115.700 -0.073 0.000 3.386 429 S HA -0.093 4.373 4.470 -0.006 0.000 0.403 429 S C -1.968 172.590 174.600 -0.071 0.000 0.893 429 S CA -0.887 57.259 58.200 -0.091 0.000 1.336 429 S CB -1.687 61.426 63.200 -0.145 0.000 0.925 429 S HN 0.577 nan 8.310 nan 0.000 0.589 430 P HA 0.198 nan 4.420 nan 0.000 0.269 430 P C 0.269 177.560 177.300 -0.015 0.000 1.209 430 P CA -0.350 62.738 63.100 -0.021 0.000 0.776 430 P CB 0.586 32.279 31.700 -0.011 0.000 0.876 431 M N 2.273 121.879 119.600 0.010 0.000 2.277 431 M HA 0.207 4.683 4.480 -0.006 0.000 0.350 431 M C -0.408 175.923 176.300 0.053 0.000 1.180 431 M CA -0.493 54.825 55.300 0.030 0.000 1.103 431 M CB 0.755 33.388 32.600 0.054 0.000 1.577 431 M HN 0.330 nan 8.290 nan 0.000 0.459 432 c N 5.059 123.696 118.600 0.062 0.000 2.576 432 c HA 0.187 4.753 4.570 -0.006 0.000 0.401 432 c C -0.072 174.073 174.090 0.092 0.000 1.314 432 c CA -0.518 55.840 56.329 0.047 0.000 1.855 432 c CB -0.620 41.908 42.510 0.030 0.000 2.537 432 c HN 0.904 nan 8.230 nan 0.000 0.578 433 D N 3.556 123.955 120.400 -0.003 0.000 2.371 433 D HA 0.104 4.740 4.640 -0.006 0.000 0.242 433 D C 0.964 177.091 176.300 -0.288 0.000 1.218 433 D CA -0.390 53.572 54.000 -0.064 0.000 0.945 433 D CB 0.589 41.371 40.800 -0.030 0.000 1.137 433 D HN 0.571 nan 8.370 nan 0.000 0.464 434 K N -0.229 119.794 120.400 -0.629 0.000 2.127 434 K HA -0.301 4.016 4.320 -0.006 0.000 0.208 434 K C 1.987 178.286 176.600 -0.502 0.000 1.047 434 K CA 1.885 57.451 56.287 -1.202 0.000 0.927 434 K CB -0.721 31.183 32.500 -0.994 0.000 0.716 434 K HN 0.663 nan 8.250 nan 0.000 0.450 435 H N 0.155 119.065 119.070 -0.266 0.000 2.403 435 H HA -0.009 4.543 4.556 -0.006 0.000 0.298 435 H C 1.886 177.177 175.328 -0.062 0.000 1.059 435 H CA 1.660 57.628 56.048 -0.133 0.000 1.363 435 H CB -0.213 29.491 29.762 -0.096 0.000 1.410 435 H HN 0.181 nan 8.280 nan 0.000 0.528 436 T N -0.276 113.837 114.554 -0.735 0.000 3.113 436 T HA 0.332 4.678 4.350 -0.006 0.000 0.256 436 T C 0.892 175.508 174.700 -0.140 0.000 1.131 436 T CA 0.215 62.034 62.100 -0.468 0.000 1.074 436 T CB -0.623 67.931 68.868 -0.523 0.000 0.944 436 T HN 0.530 nan 8.240 nan 0.000 0.516 437 A N 0.879 123.671 122.820 -0.048 0.000 2.351 437 A HA 0.604 4.920 4.320 -0.006 0.000 0.257 437 A C 0.302 177.938 177.584 0.088 0.000 1.087 437 A CA -0.526 51.569 52.037 0.096 0.000 0.798 437 A CB 0.475 19.675 19.000 0.333 0.000 1.033 437 A HN 0.430 nan 8.150 nan 0.000 0.488 438 S N 1.667 117.416 115.700 0.081 0.000 2.512 438 S HA 0.270 4.736 4.470 -0.006 0.000 0.291 438 S C 1.114 175.754 174.600 0.067 0.000 1.151 438 S CA -0.691 57.549 58.200 0.068 0.000 1.120 438 S CB 0.977 64.210 63.200 0.054 0.000 1.029 438 S HN 0.495 nan 8.310 nan 0.000 0.485 439 V N 3.139 123.103 119.914 0.082 0.000 2.295 439 V HA -0.197 3.919 4.120 -0.006 0.000 0.246 439 V C 2.059 178.169 176.094 0.026 0.000 1.049 439 V CA 1.931 64.265 62.300 0.056 0.000 1.024 439 V CB -0.504 31.378 31.823 0.099 0.000 0.648 439 V HN 0.622 nan 8.190 nan 0.000 0.447 440 E N -0.048 120.217 120.200 0.108 0.000 2.072 440 E HA -0.152 4.194 4.350 -0.006 0.000 0.190 440 E C 2.224 178.887 176.600 0.104 0.000 0.982 440 E CA 0.832 57.354 56.400 0.203 0.000 0.803 440 E CB -0.278 29.576 29.700 0.256 0.000 0.755 440 E HN 0.415 nan 8.360 nan 0.000 0.453 441 K N 0.469 120.918 120.400 0.082 0.000 2.148 441 K HA -0.035 4.281 4.320 -0.006 0.000 0.204 441 K C 2.022 178.667 176.600 0.075 0.000 1.050 441 K CA 0.973 57.309 56.287 0.083 0.000 0.942 441 K CB 0.033 32.579 32.500 0.077 0.000 0.724 441 K HN 0.021 nan 8.250 nan 0.000 0.446 442 S N 0.981 116.701 115.700 0.034 0.000 2.356 442 S HA -0.117 4.349 4.470 -0.006 0.000 0.223 442 S C 1.769 176.376 174.600 0.011 0.000 1.032 442 S CA 0.961 59.168 58.200 0.011 0.000 1.005 442 S CB -0.104 63.062 63.200 -0.056 0.000 0.867 442 S HN 0.318 nan 8.310 nan 0.000 0.449 443 Q N 0.731 120.477 119.800 -0.092 0.000 2.124 443 Q HA -0.026 4.310 4.340 -0.006 0.000 0.202 443 Q C 2.375 178.438 176.000 0.105 0.000 0.977 443 Q CA 0.914 56.668 55.803 -0.081 0.000 0.850 443 Q CB -0.844 27.522 28.738 -0.619 0.000 0.901 443 Q HN 0.413 nan 8.270 nan 0.000 0.429 444 V N 0.134 120.107 119.914 0.099 0.000 2.270 444 V HA -0.187 3.929 4.120 -0.006 0.000 0.245 444 V C 2.299 178.507 176.094 0.190 0.000 1.043 444 V CA 1.982 64.374 62.300 0.155 0.000 1.014 444 V CB -1.194 30.717 31.823 0.146 0.000 0.645 444 V HN 0.442 nan 8.190 nan 0.000 0.447 445 G N -0.983 107.954 108.800 0.228 0.000 2.442 445 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.219 445 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.219 445 G C 1.548 176.696 174.900 0.412 0.000 1.141 445 G CA 0.935 46.247 45.100 0.353 0.000 0.763 445 G HN 0.443 nan 8.290 nan 0.000 0.554 446 F N 1.469 121.500 119.950 0.134 0.000 2.134 446 F HA 0.013 4.536 4.527 -0.006 0.000 0.299 446 F C 2.424 178.299 175.800 0.125 0.000 1.097 446 F CA 0.797 58.853 58.000 0.093 0.000 1.264 446 F CB -0.258 38.725 39.000 -0.029 0.000 1.001 446 F HN 0.126 nan 8.300 nan 0.000 0.479 447 I N -0.321 120.300 120.570 0.085 0.000 2.233 447 I HA -0.244 3.922 4.170 -0.006 0.000 0.243 447 I C 2.070 178.227 176.117 0.066 0.000 1.093 447 I CA 1.310 62.608 61.300 -0.002 0.000 1.380 447 I CB -0.583 37.453 38.000 0.059 0.000 1.067 447 I HN -0.033 nan 8.210 nan 0.000 0.413 448 D N 0.340 120.789 120.400 0.083 0.000 2.097 448 D HA -0.199 4.438 4.640 -0.006 0.000 0.195 448 D C 2.010 178.274 176.300 -0.061 0.000 0.989 448 D CA 1.840 55.829 54.000 -0.019 0.000 0.827 448 D CB -0.269 40.466 40.800 -0.108 0.000 0.966 448 D HN 0.386 nan 8.370 nan 0.000 0.456 449 Y N -0.643 119.731 120.300 0.124 0.000 2.503 449 Y HA 0.233 4.779 4.550 -0.006 0.000 0.278 449 Y C 2.084 178.073 175.900 0.148 0.000 1.111 449 Y CA 0.276 58.461 58.100 0.143 0.000 1.270 449 Y CB 0.509 39.066 38.460 0.161 0.000 1.063 449 Y HN -0.069 nan 8.280 nan 0.000 0.548 450 I N -2.736 117.948 120.570 0.190 0.000 3.746 450 I HA -0.062 4.105 4.170 -0.006 0.000 0.262 450 I C 1.665 177.750 176.117 -0.053 0.000 1.153 450 I CA 0.235 61.553 61.300 0.030 0.000 1.395 450 I CB -0.142 37.779 38.000 -0.131 0.000 1.589 450 I HN -0.251 nan 8.210 nan 0.000 0.441 451 V N 0.754 120.546 119.914 -0.204 0.000 2.323 451 V HA -0.272 3.845 4.120 -0.006 0.000 0.244 451 V C 2.462 178.643 176.094 0.145 0.000 1.041 451 V CA 2.373 64.599 62.300 -0.123 0.000 1.025 451 V CB -0.936 30.694 31.823 -0.322 0.000 0.656 451 V HN 0.458 nan 8.190 nan 0.000 0.451 452 H N 1.361 120.459 119.070 0.047 0.000 2.321 452 H HA -0.071 4.482 4.556 -0.006 0.000 0.300 452 H C -0.164 175.244 175.328 0.134 0.000 1.087 452 H CA 2.074 58.183 56.048 0.101 0.000 1.319 452 H CB -1.205 28.585 29.762 0.047 0.000 1.379 452 H HN 0.309 nan 8.280 nan 0.000 0.501 453 P HA -0.170 nan 4.420 nan 0.000 0.216 453 P C 1.704 179.010 177.300 0.011 0.000 1.153 453 P CA 1.263 64.367 63.100 0.007 0.000 0.858 453 P CB -0.091 31.678 31.700 0.116 0.000 0.789 454 L N -2.158 119.117 121.223 0.087 0.000 2.056 454 L HA -0.024 4.312 4.340 -0.006 0.000 0.207 454 L C 2.096 178.944 176.870 -0.037 0.000 1.078 454 L CA 1.714 56.581 54.840 0.045 0.000 0.749 454 L CB -1.200 40.907 42.059 0.080 0.000 0.901 454 L HN -0.071 nan 8.230 nan 0.000 0.433 455 W N 0.273 121.562 121.300 -0.018 0.000 2.436 455 W HA -0.075 4.581 4.660 -0.006 0.000 0.284 455 W C 2.635 179.152 176.519 -0.005 0.000 1.225 455 W CA 1.301 58.651 57.345 0.009 0.000 1.271 455 W CB -0.033 29.410 29.460 -0.028 0.000 1.114 455 W HN 0.264 nan 8.180 nan 0.000 0.559 456 E N -0.299 119.915 120.200 0.024 0.000 2.058 456 E HA -0.213 4.133 4.350 -0.006 0.000 0.194 456 E C 1.837 178.440 176.600 0.006 0.000 0.997 456 E CA 2.062 58.413 56.400 -0.082 0.000 0.801 456 E CB -0.153 29.345 29.700 -0.338 0.000 0.746 456 E HN 0.080 nan 8.360 nan 0.000 0.450 457 T N 0.670 115.229 114.554 0.009 0.000 2.788 457 T HA -0.174 4.172 4.350 -0.006 0.000 0.268 457 T C 1.211 175.934 174.700 0.039 0.000 1.044 457 T CA 1.084 63.192 62.100 0.013 0.000 1.139 457 T CB -0.401 68.473 68.868 0.010 0.000 0.867 457 T HN 0.436 nan 8.240 nan 0.000 0.454 458 W N 1.966 123.206 121.300 -0.101 0.000 2.381 458 W HA -0.059 4.598 4.660 -0.005 0.000 0.301 458 W C 2.445 178.947 176.519 -0.029 0.000 1.205 458 W CA 1.113 58.388 57.345 -0.116 0.000 1.285 458 W CB -0.420 28.864 29.460 -0.292 0.000 1.133 458 W HN 0.292 nan 8.180 nan 0.000 0.521 459 A N 0.438 123.348 122.820 0.149 0.000 1.972 459 A HA -0.224 4.093 4.320 -0.006 0.000 0.219 459 A C 1.710 179.254 177.584 -0.067 0.000 1.169 459 A CA 1.991 54.064 52.037 0.060 0.000 0.635 459 A CB -0.954 18.121 19.000 0.125 0.000 0.810 459 A HN 0.192 nan 8.150 nan 0.000 0.446 460 D N -0.472 119.886 120.400 -0.070 0.000 2.117 460 D HA -0.125 4.511 4.640 -0.006 0.000 0.197 460 D C 1.858 178.059 176.300 -0.165 0.000 0.987 460 D CA 1.235 55.179 54.000 -0.094 0.000 0.829 460 D CB -0.278 40.482 40.800 -0.067 0.000 0.961 460 D HN 0.338 nan 8.370 nan 0.000 0.460 461 L N 0.725 121.791 121.223 -0.262 0.000 2.017 461 L HA -0.118 4.219 4.340 -0.006 0.000 0.208 461 L C 1.947 178.581 176.870 -0.393 0.000 1.073 461 L CA 1.421 56.047 54.840 -0.357 0.000 0.745 461 L CB -0.334 41.413 42.059 -0.520 0.000 0.894 461 L HN 0.038 nan 8.230 nan 0.000 0.432 462 V N -1.828 117.795 119.914 -0.485 0.000 3.342 462 V HA 0.209 4.325 4.120 -0.006 0.000 0.322 462 V C 0.794 176.778 176.094 -0.184 0.000 1.370 462 V CA -0.144 61.946 62.300 -0.351 0.000 1.170 462 V CB -1.468 30.112 31.823 -0.405 0.000 1.101 462 V HN 0.580 nan 8.190 nan 0.000 0.442 463 Q N 3.339 123.046 119.800 -0.155 0.000 2.955 463 Q HA -0.035 4.301 4.340 -0.006 0.000 0.361 463 Q C -1.891 174.066 176.000 -0.071 0.000 1.060 463 Q CA 0.860 56.609 55.803 -0.090 0.000 1.177 463 Q CB 0.458 29.148 28.738 -0.080 0.000 0.991 463 Q HN 0.540 nan 8.270 nan 0.000 0.414 464 P HA 0.228 nan 4.420 nan 0.000 0.269 464 P C -0.851 176.432 177.300 -0.028 0.000 1.857 464 P CA -0.324 62.754 63.100 -0.036 0.000 1.213 464 P CB 0.806 32.492 31.700 -0.024 0.000 1.702 465 D N 0.981 121.361 120.400 -0.033 0.000 2.219 465 D HA -0.055 4.581 4.640 -0.006 0.000 0.205 465 D C 1.438 177.733 176.300 -0.008 0.000 0.970 465 D CA 1.011 55.001 54.000 -0.017 0.000 0.851 465 D CB -0.062 40.732 40.800 -0.009 0.000 0.943 465 D HN 0.252 nan 8.370 nan 0.000 0.488 466 A N 0.284 123.116 122.820 0.020 0.000 2.507 466 A HA 0.103 4.419 4.320 -0.006 0.000 0.270 466 A C 1.725 179.309 177.584 0.000 0.000 1.318 466 A CA -0.156 51.906 52.037 0.042 0.000 0.924 466 A CB 0.254 19.428 19.000 0.290 0.000 1.061 466 A HN -0.083 nan 8.150 nan 0.000 0.516 467 Q N 0.879 120.670 119.800 -0.014 0.000 2.079 467 Q HA -0.155 4.181 4.340 -0.006 0.000 0.200 467 Q C 1.106 177.082 176.000 -0.039 0.000 0.974 467 Q CA 2.225 58.022 55.803 -0.012 0.000 0.840 467 Q CB -0.121 28.613 28.738 -0.007 0.000 0.898 467 Q HN 0.616 nan 8.270 nan 0.000 0.430 468 D N -0.475 119.885 120.400 -0.066 0.000 2.117 468 D HA -0.138 4.498 4.640 -0.006 0.000 0.197 468 D C 1.816 178.038 176.300 -0.130 0.000 0.987 468 D CA 1.075 55.029 54.000 -0.077 0.000 0.829 468 D CB -0.078 40.680 40.800 -0.070 0.000 0.961 468 D HN 0.289 nan 8.370 nan 0.000 0.460 469 I N 0.740 121.161 120.570 -0.249 0.000 2.208 469 I HA -0.234 3.932 4.170 -0.006 0.000 0.245 469 I C 2.321 178.272 176.117 -0.276 0.000 1.097 469 I CA 0.633 61.688 61.300 -0.409 0.000 1.363 469 I CB -0.311 37.227 38.000 -0.769 0.000 1.051 469 I HN -0.005 nan 8.210 nan 0.000 0.413 470 L N 0.193 121.327 121.223 -0.149 0.000 2.093 470 L HA -0.186 4.150 4.340 -0.006 0.000 0.208 470 L C 1.961 178.828 176.870 -0.006 0.000 1.085 470 L CA 1.877 56.694 54.840 -0.039 0.000 0.755 470 L CB -0.850 41.242 42.059 0.055 0.000 0.904 470 L HN 0.213 nan 8.230 nan 0.000 0.435 471 D N -1.032 119.358 120.400 -0.016 0.000 2.097 471 D HA -0.162 4.474 4.640 -0.006 0.000 0.195 471 D C 2.027 178.325 176.300 -0.003 0.000 0.989 471 D CA 1.937 55.938 54.000 0.001 0.000 0.827 471 D CB -0.336 40.463 40.800 -0.002 0.000 0.966 471 D HN 0.337 nan 8.370 nan 0.000 0.456 472 T N 1.640 116.179 114.554 -0.025 0.000 2.665 472 T HA -0.194 4.152 4.350 -0.006 0.000 0.268 472 T C 1.985 176.677 174.700 -0.013 0.000 1.035 472 T CA 0.921 63.014 62.100 -0.012 0.000 1.151 472 T CB -0.453 68.410 68.868 -0.009 0.000 0.862 472 T HN 0.057 nan 8.240 nan 0.000 0.438 473 L N 1.328 122.517 121.223 -0.058 0.000 1.989 473 L HA -0.089 4.247 4.340 -0.006 0.000 0.211 473 L C 2.359 179.239 176.870 0.016 0.000 1.071 473 L CA 1.855 56.659 54.840 -0.060 0.000 0.749 473 L CB -0.666 41.331 42.059 -0.104 0.000 0.890 473 L HN 0.258 nan 8.230 nan 0.000 0.431 474 E N -0.507 119.706 120.200 0.022 0.000 2.077 474 E HA -0.227 4.119 4.350 -0.006 0.000 0.193 474 E C 1.830 178.464 176.600 0.055 0.000 0.989 474 E CA 1.351 57.759 56.400 0.012 0.000 0.800 474 E CB -0.238 29.462 29.700 0.000 0.000 0.746 474 E HN 0.589 nan 8.360 nan 0.000 0.452 475 D N 0.719 121.158 120.400 0.065 0.000 2.104 475 D HA -0.145 4.491 4.640 -0.006 0.000 0.194 475 D C 1.666 178.071 176.300 0.174 0.000 0.994 475 D CA 0.869 54.928 54.000 0.098 0.000 0.830 475 D CB -0.453 40.387 40.800 0.067 0.000 0.959 475 D HN 0.088 nan 8.370 nan 0.000 0.452 476 N N 0.717 119.524 118.700 0.180 0.000 2.149 476 N HA -0.152 4.584 4.740 -0.006 0.000 0.188 476 N C 1.760 177.551 175.510 0.468 0.000 1.019 476 N CA 0.463 53.710 53.050 0.327 0.000 0.857 476 N CB -0.238 38.445 38.487 0.326 0.000 0.997 476 N HN 0.214 nan 8.380 nan 0.000 0.426 477 R N 1.209 121.891 120.500 0.304 0.000 2.066 477 R HA -0.009 4.328 4.340 -0.006 0.000 0.232 477 R C 1.040 177.495 176.300 0.259 0.000 1.131 477 R CA 1.149 57.413 56.100 0.272 0.000 0.955 477 R CB -0.219 30.154 30.300 0.120 0.000 0.851 477 R HN 0.190 nan 8.270 nan 0.000 0.432 478 N N -0.048 118.773 118.700 0.201 0.000 2.244 478 N HA -0.173 4.563 4.740 -0.006 0.000 0.183 478 N C 1.283 176.907 175.510 0.189 0.000 1.016 478 N CA 1.070 54.213 53.050 0.156 0.000 0.866 478 N CB -0.522 38.032 38.487 0.113 0.000 0.980 478 N HN 0.322 nan 8.380 nan 0.000 0.430 479 W N 0.865 122.207 121.300 0.070 0.000 2.354 479 W HA -0.139 4.517 4.660 -0.006 0.000 0.315 479 W C 1.767 178.280 176.519 -0.011 0.000 1.206 479 W CA 1.201 58.549 57.345 0.005 0.000 1.290 479 W CB -0.630 28.809 29.460 -0.034 0.000 1.152 479 W HN 0.011 nan 8.180 nan 0.000 0.489 480 Y N 0.539 120.996 120.300 0.261 0.000 2.293 480 Y HA -0.265 4.281 4.550 -0.006 0.000 0.291 480 Y C 2.633 178.517 175.900 -0.027 0.000 1.137 480 Y CA 2.172 60.321 58.100 0.082 0.000 1.202 480 Y CB -1.035 37.556 38.460 0.219 0.000 0.990 480 Y HN 0.094 nan 8.280 nan 0.000 0.537 481 Q N 0.511 120.410 119.800 0.166 0.000 2.050 481 Q HA -0.177 4.160 4.340 -0.006 0.000 0.202 481 Q C 2.322 178.314 176.000 -0.013 0.000 0.980 481 Q CA 2.422 58.273 55.803 0.079 0.000 0.840 481 Q CB -0.582 28.204 28.738 0.081 0.000 0.898 481 Q HN 0.387 nan 8.270 nan 0.000 0.424 482 S N -0.828 114.825 115.700 -0.078 0.000 2.419 482 S HA -0.092 4.374 4.470 -0.006 0.000 0.233 482 S C 1.643 176.113 174.600 -0.217 0.000 1.016 482 S CA 1.152 59.266 58.200 -0.143 0.000 0.974 482 S CB -0.214 62.877 63.200 -0.180 0.000 0.786 482 S HN 0.373 nan 8.310 nan 0.000 0.492 483 M N 1.095 120.511 119.600 -0.306 0.000 2.561 483 M HA 0.404 4.880 4.480 -0.006 0.000 0.238 483 M C 0.136 176.346 176.300 -0.151 0.000 1.131 483 M CA -0.075 55.022 55.300 -0.339 0.000 1.046 483 M CB -0.925 31.309 32.600 -0.611 0.000 1.532 483 M HN 0.319 nan 8.290 nan 0.000 0.497 484 I N 3.149 123.675 120.570 -0.073 0.000 2.505 484 I HA 0.043 4.210 4.170 -0.006 0.000 0.287 484 I C -1.743 174.358 176.117 -0.027 0.000 1.104 484 I CA -1.477 59.812 61.300 -0.018 0.000 1.387 484 I CB 0.097 38.107 38.000 0.016 0.000 1.404 484 I HN -0.022 nan 8.210 nan 0.000 0.528 485 P HA 0.098 nan 4.420 nan 0.000 0.282 485 P C -0.110 177.188 177.300 -0.005 0.000 1.274 485 P CA -0.351 62.738 63.100 -0.019 0.000 0.770 485 P CB 0.915 32.607 31.700 -0.013 0.000 0.867 486 Q N 1.631 121.428 119.800 -0.007 0.000 2.425 486 Q HA -0.044 4.292 4.340 -0.006 0.000 0.204 486 Q C 1.288 177.290 176.000 0.003 0.000 0.933 486 Q CA 0.534 56.338 55.803 0.001 0.000 0.939 486 Q CB 0.159 28.897 28.738 -0.000 0.000 1.044 486 Q HN 0.551 nan 8.270 nan 0.000 0.513 487 S N 0.528 116.229 115.700 0.000 0.000 2.402 487 S HA 0.022 4.488 4.470 -0.006 0.000 0.229 487 S C -1.619 172.986 174.600 0.008 0.000 1.021 487 S CA -0.055 58.146 58.200 0.002 0.000 0.974 487 S CB -1.052 62.147 63.200 -0.001 0.000 0.800 487 S HN 0.270 nan 8.310 nan 0.000 0.484 488 P HA 0.602 nan 4.420 nan 0.000 0.300 488 P C -1.319 175.992 177.300 0.017 0.000 1.375 488 P CA -0.254 62.856 63.100 0.017 0.000 0.864 488 P CB 1.570 33.283 31.700 0.022 0.000 0.958 489 S N 3.417 119.127 115.700 0.017 0.000 2.672 489 S HA 0.667 5.133 4.470 -0.006 0.000 0.291 489 S C -2.591 172.020 174.600 0.019 0.000 1.145 489 S CA -1.251 56.960 58.200 0.018 0.000 1.013 489 S CB 0.396 63.606 63.200 0.016 0.000 1.017 489 S HN 0.092 nan 8.310 nan 0.000 0.487 490 P HA 0.382 nan 4.420 nan 0.000 0.273 490 P C -2.727 174.588 177.300 0.025 0.000 1.250 490 P CA -1.222 61.893 63.100 0.025 0.000 0.793 490 P CB -0.287 31.429 31.700 0.026 0.000 1.011 491 P HA -0.044 nan 4.420 nan 0.000 0.266 491 P C 1.094 178.406 177.300 0.020 0.000 1.195 491 P CA -0.013 63.103 63.100 0.026 0.000 0.768 491 P CB 0.499 32.218 31.700 0.033 0.000 0.838 492 L N 2.635 123.866 121.223 0.013 0.000 2.051 492 L HA -0.211 4.125 4.340 -0.006 0.000 0.214 492 L C 2.065 178.931 176.870 -0.007 0.000 1.076 492 L CA 2.420 57.261 54.840 0.001 0.000 0.758 492 L CB -1.334 40.714 42.059 -0.018 0.000 0.890 492 L HN 0.536 nan 8.230 nan 0.000 0.433 493 D N -0.943 119.454 120.400 -0.005 0.000 2.264 493 D HA -0.255 4.381 4.640 -0.006 0.000 0.208 493 D C 1.783 178.091 176.300 0.014 0.000 0.966 493 D CA 0.910 54.911 54.000 0.002 0.000 0.864 493 D CB -0.223 40.587 40.800 0.016 0.000 0.933 493 D HN 0.476 nan 8.370 nan 0.000 0.499 494 E N 0.125 120.338 120.200 0.021 0.000 2.299 494 E HA -0.066 4.280 4.350 -0.006 0.000 0.193 494 E C 1.744 178.357 176.600 0.022 0.000 0.998 494 E CA 0.188 56.603 56.400 0.026 0.000 0.851 494 E CB 0.145 29.864 29.700 0.032 0.000 0.795 494 E HN 0.317 nan 8.360 nan 0.000 0.492 495 Q N -0.007 119.804 119.800 0.017 0.000 2.403 495 Q HA 0.047 4.383 4.340 -0.006 0.000 0.203 495 Q C 0.048 176.057 176.000 0.015 0.000 0.932 495 Q CA 0.041 55.854 55.803 0.017 0.000 0.945 495 Q CB 0.316 29.065 28.738 0.018 0.000 1.045 495 Q HN 0.005 nan 8.270 nan 0.000 0.511 496 N N 0.610 119.317 118.700 0.011 0.000 2.479 496 N HA 0.157 4.893 4.740 -0.006 0.000 0.261 496 N C -0.141 175.375 175.510 0.009 0.000 0.979 496 N CA -0.124 52.931 53.050 0.009 0.000 0.930 496 N CB 0.879 39.367 38.487 0.002 0.000 1.172 496 N HN 0.024 nan 8.380 nan 0.000 0.499 497 R N 1.398 121.905 120.500 0.010 0.000 2.313 497 R HA 0.066 4.402 4.340 -0.006 0.000 0.199 497 R C 0.111 176.414 176.300 0.005 0.000 0.958 497 R CA 0.524 56.630 56.100 0.010 0.000 1.047 497 R CB 0.508 30.815 30.300 0.012 0.000 0.955 497 R HN 0.505 nan 8.270 nan 0.000 0.481 498 D N 0.126 120.527 120.400 0.002 0.000 2.414 498 D HA -0.038 4.598 4.640 -0.006 0.000 0.237 498 D C 1.167 177.462 176.300 -0.008 0.000 0.975 498 D CA 0.449 54.447 54.000 -0.002 0.000 0.917 498 D CB -0.465 40.335 40.800 0.001 0.000 1.061 498 D HN 0.217 nan 8.370 nan 0.000 0.480 499 c N 0.975 119.573 118.600 -0.005 0.000 2.639 499 c HA 0.483 5.049 4.570 -0.006 0.000 0.360 499 c C 0.146 174.228 174.090 -0.013 0.000 1.351 499 c CA -0.597 55.728 56.329 -0.007 0.000 2.408 499 c CB 0.381 42.889 42.510 -0.003 0.000 2.517 499 c HN 0.148 nan 8.230 nan 0.000 0.696 500 Q N 0.815 120.605 119.800 -0.017 0.000 2.340 500 Q HA 0.519 4.855 4.340 -0.006 0.000 0.268 500 Q C 0.361 176.362 176.000 0.001 0.000 1.031 500 Q CA -0.214 55.573 55.803 -0.026 0.000 0.804 500 Q CB 2.071 30.762 28.738 -0.077 0.000 1.286 500 Q HN 1.070 nan 8.270 nan 0.000 0.448 501 G N 1.133 109.943 108.800 0.016 0.000 2.667 501 G HA2 0.084 4.040 3.960 -0.006 0.000 0.250 501 G HA3 0.084 4.040 3.960 -0.006 0.000 0.250 501 G C 0.711 175.634 174.900 0.039 0.000 1.212 501 G CA -0.425 44.698 45.100 0.038 0.000 0.874 501 G HN 0.472 nan 8.290 nan 0.000 0.561 502 L N 0.428 121.678 121.223 0.045 0.000 1.971 502 L HA -0.140 4.196 4.340 -0.006 0.000 0.215 502 L C 2.892 179.806 176.870 0.073 0.000 1.072 502 L CA 1.877 56.733 54.840 0.027 0.000 0.758 502 L CB -0.930 41.117 42.059 -0.021 0.000 0.889 502 L HN 0.609 nan 8.230 nan 0.000 0.433 503 M N -0.841 118.810 119.600 0.084 0.000 2.175 503 M HA -0.159 4.317 4.480 -0.006 0.000 0.264 503 M C 2.213 178.627 176.300 0.191 0.000 1.063 503 M CA 1.435 56.828 55.300 0.155 0.000 1.119 503 M CB -0.422 32.255 32.600 0.129 0.000 1.377 503 M HN 0.321 nan 8.290 nan 0.000 0.415 504 E N -0.379 119.896 120.200 0.125 0.000 2.051 504 E HA -0.299 4.047 4.350 -0.006 0.000 0.192 504 E C 2.014 178.596 176.600 -0.029 0.000 0.991 504 E CA 1.683 58.151 56.400 0.113 0.000 0.799 504 E CB -0.094 29.640 29.700 0.057 0.000 0.748 504 E HN 0.534 nan 8.360 nan 0.000 0.449 505 K N -0.232 120.137 120.400 -0.052 0.000 2.025 505 K HA -0.172 4.144 4.320 -0.006 0.000 0.207 505 K C 2.050 178.614 176.600 -0.060 0.000 1.049 505 K CA 1.375 57.585 56.287 -0.128 0.000 0.933 505 K CB -0.414 32.024 32.500 -0.103 0.000 0.714 505 K HN 0.114 nan 8.250 nan 0.000 0.438 506 F N 1.829 121.727 119.950 -0.087 0.000 2.134 506 F HA -0.092 4.431 4.527 -0.007 0.000 0.299 506 F C 1.496 177.334 175.800 0.065 0.000 1.097 506 F CA 1.201 59.183 58.000 -0.030 0.000 1.264 506 F CB -0.224 38.802 39.000 0.044 0.000 1.001 506 F HN 0.178 nan 8.300 nan 0.000 0.479 507 Q N -0.946 118.936 119.800 0.135 0.000 2.492 507 Q HA 0.145 4.481 4.340 -0.006 0.000 0.184 507 Q C -0.564 175.634 176.000 0.331 0.000 1.126 507 Q CA 0.238 56.135 55.803 0.157 0.000 1.196 507 Q CB 0.272 29.178 28.738 0.280 0.000 1.240 507 Q HN 0.261 nan 8.270 nan 0.000 0.651 508 F N -0.889 119.013 119.950 -0.080 0.000 2.800 508 F HA -0.165 4.358 4.527 -0.006 0.000 0.295 508 F C -0.402 175.354 175.800 -0.074 0.000 0.804 508 F CA 0.192 58.154 58.000 -0.064 0.000 1.499 508 F CB -1.510 37.455 39.000 -0.058 0.000 1.634 508 F HN 0.371 nan 8.300 nan 0.000 0.460 509 E N 0.000 120.226 120.200 0.044 0.000 2.725 509 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 509 E CA 0.000 56.404 56.400 0.007 0.000 0.976 509 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 509 E HN 0.000 nan 8.360 nan 0.000 0.440