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 1bxx_1_A DATA FIRST_RESID 159 DATA SEQUENCE IGWRREGIKY RRNELFLDVL ESVNLLMSPQ GQVLSAHVSG RVVMKSYLSG DATA SEQUENCE MPECKFGMND KIXXXXXXXX XXXXXXXXXK QSIAIDDCTF HQCVRLSXXX DATA SEQUENCE XERSISFIPP DGEFELMRYR TTKDIILPFR VIPLVREVGR TKLEVKVVIK DATA SEQUENCE SNFKPSLLAQ KIEVRIPTPL NTSGVQVICM KGKAKYKASE NAIVWKIKRM DATA SEQUENCE AGMKESQISA EIELLPTNDK KKWARPPISM NFEVPFAPSG LKVRYLKVFE DATA SEQUENCE PKLNYSDHDV IKWVRYIGRS GIYETRC 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 159 I HA 0.000 nan 4.170 nan 0.000 0.288 159 I C 0.000 175.778 176.117 -0.565 0.000 1.063 159 I CA 0.000 60.891 61.300 -0.682 0.000 1.566 159 I CB 0.000 37.497 38.000 -0.839 0.000 1.214 160 G N 3.891 112.414 108.800 -0.461 0.000 2.813 160 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.209 160 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.209 160 G C 0.623 175.519 174.900 -0.006 0.000 1.150 160 G CA 0.470 45.485 45.100 -0.142 0.000 0.785 160 G HN 0.833 nan 8.290 nan 0.000 0.535 161 W N -0.710 120.599 121.300 0.015 0.000 3.103 161 W HA 0.540 5.199 4.660 -0.001 0.000 0.325 161 W C 0.373 176.893 176.519 0.002 0.000 1.170 161 W CA -1.075 56.281 57.345 0.017 0.000 1.712 161 W CB 0.459 29.943 29.460 0.040 0.000 1.068 161 W HN -0.061 nan 8.180 nan 0.000 0.592 162 R N 2.724 123.075 120.500 -0.247 0.000 2.512 162 R HA 0.251 4.591 4.340 -0.001 0.000 0.291 162 R C 0.486 176.708 176.300 -0.131 0.000 1.097 162 R CA -0.638 55.395 56.100 -0.112 0.000 0.940 162 R CB 1.301 31.560 30.300 -0.070 0.000 1.198 162 R HN 0.194 nan 8.270 nan 0.000 0.429 163 R N 2.184 122.657 120.500 -0.046 0.000 2.919 163 R HA 0.014 4.354 4.340 -0.001 0.000 0.284 163 R C -0.092 176.185 176.300 -0.038 0.000 1.104 163 R CA 0.157 56.232 56.100 -0.043 0.000 1.207 163 R CB 0.420 30.711 30.300 -0.014 0.000 1.162 163 R HN 0.750 nan 8.270 nan 0.000 0.561 164 E N -1.137 119.045 120.200 -0.030 0.000 2.490 164 E HA 0.150 4.500 4.350 -0.001 0.000 0.209 164 E C 1.054 177.652 176.600 -0.002 0.000 0.971 164 E CA 0.332 56.721 56.400 -0.019 0.000 0.988 164 E CB 0.339 30.021 29.700 -0.031 0.000 1.029 164 E HN 0.884 nan 8.360 nan 0.000 0.496 165 G N 0.786 109.583 108.800 -0.006 0.000 3.434 165 G HA2 0.178 4.138 3.960 -0.001 0.000 0.258 165 G HA3 0.178 4.138 3.960 -0.001 0.000 0.258 165 G C 0.266 175.158 174.900 -0.015 0.000 1.128 165 G CA -0.394 44.703 45.100 -0.005 0.000 0.792 165 G HN 0.043 nan 8.290 nan 0.000 0.539 166 I N 1.424 121.990 120.570 -0.006 0.000 2.752 166 I HA 0.096 4.266 4.170 -0.001 0.000 0.289 166 I C 0.061 176.152 176.117 -0.042 0.000 1.197 166 I CA 0.681 61.957 61.300 -0.040 0.000 1.432 166 I CB 0.583 38.612 38.000 0.048 0.000 1.359 166 I HN -0.131 nan 8.210 nan 0.000 0.571 167 K N 6.337 126.621 120.400 -0.193 0.000 2.502 167 K HA 0.600 4.920 4.320 -0.001 0.000 0.257 167 K C -1.507 174.894 176.600 -0.332 0.000 0.938 167 K CA -0.974 55.235 56.287 -0.130 0.000 0.819 167 K CB 2.624 35.083 32.500 -0.068 0.000 1.333 167 K HN 0.345 nan 8.250 nan 0.000 0.434 168 Y N -0.895 119.408 120.300 0.006 0.000 2.482 168 Y HA 0.269 4.819 4.550 -0.001 0.000 0.334 168 Y C 1.159 177.035 175.900 -0.040 0.000 1.091 168 Y CA -0.644 57.456 58.100 -0.001 0.000 1.027 168 Y CB 1.634 40.109 38.460 0.025 0.000 1.306 168 Y HN 0.723 nan 8.280 nan 0.000 0.446 169 R N 1.589 122.168 120.500 0.131 0.000 2.119 169 R HA 0.169 4.509 4.340 -0.001 0.000 0.222 169 R C 0.747 177.069 176.300 0.037 0.000 1.088 169 R CA 1.144 57.279 56.100 0.058 0.000 0.984 169 R CB -0.011 30.318 30.300 0.049 0.000 0.884 169 R HN 0.581 nan 8.270 nan 0.000 0.447 170 R N 2.235 122.775 120.500 0.067 0.000 2.278 170 R HA 0.175 4.515 4.340 -0.001 0.000 0.322 170 R C -1.321 174.969 176.300 -0.016 0.000 1.058 170 R CA -0.484 55.630 56.100 0.022 0.000 0.991 170 R CB 0.276 30.599 30.300 0.038 0.000 1.140 170 R HN 0.436 nan 8.270 nan 0.000 0.518 171 N N 3.552 122.197 118.700 -0.092 0.000 2.402 171 N HA 0.027 4.767 4.740 -0.001 0.000 0.252 171 N C -0.676 174.777 175.510 -0.095 0.000 1.118 171 N CA 0.267 53.220 53.050 -0.161 0.000 0.945 171 N CB 1.544 39.786 38.487 -0.408 0.000 1.147 171 N HN 0.591 nan 8.380 nan 0.000 0.495 172 E N 2.446 122.617 120.200 -0.048 0.000 2.317 172 E HA 0.496 4.846 4.350 -0.001 0.000 0.270 172 E C -1.495 175.123 176.600 0.030 0.000 0.885 172 E CA -0.870 55.522 56.400 -0.012 0.000 0.760 172 E CB 1.375 31.108 29.700 0.054 0.000 1.227 172 E HN 0.391 nan 8.360 nan 0.000 0.434 173 L N 0.100 121.267 121.223 -0.094 0.000 2.409 173 L HA 0.711 5.050 4.340 -0.001 0.000 0.262 173 L C -1.544 175.242 176.870 -0.140 0.000 0.992 173 L CA -0.681 54.148 54.840 -0.019 0.000 0.817 173 L CB 1.312 43.389 42.059 0.031 0.000 1.350 173 L HN 0.385 nan 8.230 nan 0.000 0.411 174 F N 2.472 122.509 119.950 0.146 0.000 2.499 174 F HA 0.695 5.222 4.527 -0.000 0.000 0.333 174 F C -0.511 175.297 175.800 0.013 0.000 1.138 174 F CA -0.451 57.627 58.000 0.130 0.000 0.945 174 F CB 1.921 40.971 39.000 0.084 0.000 1.181 174 F HN 0.345 nan 8.300 nan 0.000 0.435 175 L N 3.821 125.134 121.223 0.150 0.000 2.317 175 L HA 0.527 4.866 4.340 -0.001 0.000 0.281 175 L C -1.017 175.821 176.870 -0.054 0.000 1.024 175 L CA -0.714 54.122 54.840 -0.007 0.000 0.810 175 L CB 1.520 43.564 42.059 -0.025 0.000 1.240 175 L HN 0.447 nan 8.230 nan 0.000 0.427 176 D N 2.626 122.959 120.400 -0.113 0.000 2.408 176 D HA 0.323 4.963 4.640 -0.001 0.000 0.243 176 D C -0.656 175.569 176.300 -0.124 0.000 1.075 176 D CA -0.166 53.761 54.000 -0.121 0.000 0.832 176 D CB 2.566 43.304 40.800 -0.103 0.000 1.162 176 D HN -0.009 nan 8.370 nan 0.000 0.515 177 V N 3.855 123.693 119.914 -0.127 0.000 2.304 177 V HA 0.290 4.410 4.120 -0.001 0.000 0.269 177 V C 0.021 176.142 176.094 0.045 0.000 1.036 177 V CA -0.564 61.744 62.300 0.014 0.000 0.840 177 V CB 0.397 32.285 31.823 0.107 0.000 1.036 177 V HN 0.331 nan 8.190 nan 0.000 0.466 178 L N 5.405 126.626 121.223 -0.004 0.000 2.282 178 L HA 0.644 4.984 4.340 -0.001 0.000 0.288 178 L C 0.121 176.953 176.870 -0.063 0.000 1.033 178 L CA -0.058 54.755 54.840 -0.045 0.000 0.807 178 L CB 1.237 43.244 42.059 -0.087 0.000 1.209 178 L HN 0.558 nan 8.230 nan 0.000 0.423 179 E N 1.397 121.563 120.200 -0.056 0.000 2.314 179 E HA 0.392 4.741 4.350 -0.001 0.000 0.272 179 E C -1.246 175.299 176.600 -0.093 0.000 0.884 179 E CA -0.660 55.695 56.400 -0.076 0.000 0.753 179 E CB 2.545 32.250 29.700 0.009 0.000 1.213 179 E HN 0.475 nan 8.360 nan 0.000 0.432 180 S N 1.845 117.484 115.700 -0.101 0.000 2.433 180 S HA 0.338 4.808 4.470 -0.001 0.000 0.310 180 S C -0.753 173.798 174.600 -0.082 0.000 1.097 180 S CA -0.674 57.460 58.200 -0.110 0.000 1.103 180 S CB 1.243 64.377 63.200 -0.109 0.000 0.992 180 S HN 0.304 nan 8.310 nan 0.000 0.469 181 V N 6.153 126.037 119.914 -0.050 0.000 2.350 181 V HA 0.510 4.629 4.120 -0.001 0.000 0.276 181 V C -0.761 175.378 176.094 0.073 0.000 1.028 181 V CA -0.592 61.733 62.300 0.041 0.000 0.860 181 V CB 0.745 32.686 31.823 0.198 0.000 0.990 181 V HN 0.984 nan 8.190 nan 0.000 0.453 182 N N 6.110 124.739 118.700 -0.120 0.000 2.399 182 N HA 0.618 5.358 4.740 -0.001 0.000 0.295 182 N C -1.293 174.145 175.510 -0.121 0.000 1.048 182 N CA -0.463 52.498 53.050 -0.148 0.000 0.886 182 N CB 2.557 40.752 38.487 -0.485 0.000 1.185 182 N HN 0.575 nan 8.380 nan 0.000 0.487 183 L N 1.759 122.912 121.223 -0.117 0.000 2.472 183 L HA 0.525 4.865 4.340 -0.001 0.000 0.260 183 L C -1.781 174.982 176.870 -0.179 0.000 0.963 183 L CA -0.509 54.201 54.840 -0.218 0.000 0.829 183 L CB 2.169 43.860 42.059 -0.613 0.000 1.348 183 L HN 0.450 nan 8.230 nan 0.000 0.408 184 L N 5.362 126.514 121.223 -0.119 0.000 2.377 184 L HA 0.583 4.922 4.340 -0.001 0.000 0.270 184 L C -1.200 175.623 176.870 -0.078 0.000 0.991 184 L CA -0.391 54.403 54.840 -0.077 0.000 0.851 184 L CB 1.590 43.629 42.059 -0.033 0.000 1.218 184 L HN 0.893 nan 8.230 nan 0.000 0.420 185 M N 3.609 123.158 119.600 -0.085 0.000 2.456 185 M HA 0.427 4.906 4.480 -0.001 0.000 0.324 185 M C 0.101 176.379 176.300 -0.037 0.000 1.124 185 M CA -0.106 55.157 55.300 -0.061 0.000 0.959 185 M CB 2.046 34.603 32.600 -0.072 0.000 1.692 185 M HN 0.574 nan 8.290 nan 0.000 0.444 186 S N 3.554 119.239 115.700 -0.026 0.000 2.655 186 S HA 0.562 5.031 4.470 -0.001 0.000 0.265 186 S C -2.247 172.346 174.600 -0.013 0.000 1.240 186 S CA -0.908 57.281 58.200 -0.019 0.000 0.986 186 S CB 0.179 63.370 63.200 -0.015 0.000 0.985 186 S HN 0.660 nan 8.310 nan 0.000 0.562 187 P HA 0.054 nan 4.420 nan 0.000 0.220 187 P C 0.415 177.715 177.300 0.001 0.000 1.152 187 P CA 0.935 64.032 63.100 -0.005 0.000 0.812 187 P CB -0.091 31.602 31.700 -0.011 0.000 0.792 188 Q N -0.462 119.337 119.800 -0.002 0.000 2.239 188 Q HA 0.384 4.724 4.340 -0.001 0.000 0.219 188 Q C 1.238 177.239 176.000 0.002 0.000 0.901 188 Q CA 0.553 56.357 55.803 0.001 0.000 0.949 188 Q CB -1.137 27.601 28.738 -0.001 0.000 1.038 188 Q HN 0.182 nan 8.270 nan 0.000 0.458 189 G N -0.253 108.549 108.800 0.003 0.000 2.180 189 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.263 189 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.263 189 G C -0.060 174.839 174.900 -0.001 0.000 0.989 189 G CA 0.033 45.136 45.100 0.004 0.000 0.692 189 G HN 0.262 nan 8.290 nan 0.000 0.526 190 Q N -0.187 119.610 119.800 -0.005 0.000 2.267 190 Q HA 0.495 4.835 4.340 -0.001 0.000 0.255 190 Q C 0.504 176.497 176.000 -0.012 0.000 0.923 190 Q CA -0.604 55.196 55.803 -0.006 0.000 0.925 190 Q CB 1.769 30.504 28.738 -0.004 0.000 1.195 190 Q HN 0.171 nan 8.270 nan 0.000 0.417 191 V N 5.361 125.268 119.914 -0.011 0.000 2.403 191 V HA -0.036 4.083 4.120 -0.001 0.000 0.265 191 V C 1.646 177.733 176.094 -0.012 0.000 1.034 191 V CA 0.372 62.661 62.300 -0.018 0.000 1.036 191 V CB -0.286 31.532 31.823 -0.009 0.000 1.032 191 V HN 0.725 nan 8.190 nan 0.000 0.478 192 L N 3.374 124.586 121.223 -0.017 0.000 2.179 192 L HA 0.094 4.434 4.340 -0.001 0.000 0.208 192 L C 1.064 177.935 176.870 0.002 0.000 1.096 192 L CA 1.081 55.916 54.840 -0.009 0.000 0.779 192 L CB 0.127 42.178 42.059 -0.013 0.000 0.922 192 L HN 0.688 nan 8.230 nan 0.000 0.443 193 S N -1.424 114.276 115.700 0.001 0.000 2.542 193 S HA 0.749 5.219 4.470 -0.001 0.000 0.276 193 S C -1.634 172.979 174.600 0.023 0.000 1.148 193 S CA -0.190 58.026 58.200 0.025 0.000 0.886 193 S CB 1.779 65.001 63.200 0.036 0.000 1.109 193 S HN 0.151 nan 8.310 nan 0.000 0.458 194 A N 3.381 126.238 122.820 0.062 0.000 2.589 194 A HA 0.874 5.194 4.320 -0.001 0.000 0.296 194 A C -1.176 176.490 177.584 0.136 0.000 1.062 194 A CA -0.530 51.533 52.037 0.044 0.000 0.686 194 A CB 1.330 20.346 19.000 0.025 0.000 1.282 194 A HN 1.489 nan 8.150 nan 0.000 0.404 195 H N -1.100 117.996 119.070 0.044 0.000 3.005 195 H HA 0.661 5.217 4.556 -0.001 0.000 0.311 195 H C -2.402 172.960 175.328 0.057 0.000 1.366 195 H CA -0.678 55.398 56.048 0.046 0.000 1.210 195 H CB 0.778 30.556 29.762 0.027 0.000 1.894 195 H HN 0.749 nan 8.280 nan 0.000 0.520 196 V N 1.369 121.383 119.914 0.168 0.000 2.735 196 V HA 0.445 4.565 4.120 -0.001 0.000 0.310 196 V C -0.306 175.877 176.094 0.149 0.000 1.061 196 V CA -0.638 61.723 62.300 0.101 0.000 0.913 196 V CB 1.976 33.869 31.823 0.117 0.000 1.005 196 V HN 0.834 nan 8.190 nan 0.000 0.428 197 S N 2.280 117.996 115.700 0.027 0.000 2.552 197 S HA 0.826 5.295 4.470 -0.001 0.000 0.314 197 S C 0.109 174.528 174.600 -0.302 0.000 1.099 197 S CA -0.455 57.688 58.200 -0.095 0.000 1.070 197 S CB 1.657 64.833 63.200 -0.040 0.000 0.998 197 S HN 1.125 nan 8.310 nan 0.000 0.474 198 G N 1.913 110.279 108.800 -0.723 0.000 2.658 198 G HA2 0.834 4.794 3.960 -0.001 0.000 0.292 198 G HA3 0.834 4.794 3.960 -0.001 0.000 0.292 198 G C -1.323 173.026 174.900 -0.920 0.000 1.320 198 G CA -1.041 43.490 45.100 -0.948 0.000 0.933 198 G HN 0.720 nan 8.290 nan 0.000 0.476 199 R N -1.135 119.105 120.500 -0.434 0.000 2.668 199 R HA 0.653 4.993 4.340 -0.001 0.000 0.272 199 R C -1.993 174.273 176.300 -0.057 0.000 1.019 199 R CA -0.846 55.129 56.100 -0.210 0.000 0.894 199 R CB 1.939 32.124 30.300 -0.193 0.000 1.228 199 R HN 0.332 nan 8.270 nan 0.000 0.460 200 V N 2.526 122.402 119.914 -0.063 0.000 2.357 200 V HA 0.330 4.449 4.120 -0.001 0.000 0.284 200 V C -0.281 175.622 176.094 -0.319 0.000 1.018 200 V CA -0.796 61.415 62.300 -0.150 0.000 0.841 200 V CB 1.591 33.283 31.823 -0.218 0.000 0.991 200 V HN 0.548 nan 8.190 nan 0.000 0.437 201 V N 6.469 126.206 119.914 -0.294 0.000 2.394 201 V HA 0.452 4.571 4.120 -0.001 0.000 0.282 201 V C 0.058 175.910 176.094 -0.404 0.000 1.031 201 V CA -0.318 61.761 62.300 -0.367 0.000 0.881 201 V CB 1.552 33.231 31.823 -0.240 0.000 0.982 201 V HN 0.913 nan 8.190 nan 0.000 0.451 202 M N 5.523 124.746 119.600 -0.628 0.000 2.300 202 M HA 0.525 5.005 4.480 -0.001 0.000 0.348 202 M C -0.650 175.529 176.300 -0.202 0.000 1.151 202 M CA -0.380 54.669 55.300 -0.418 0.000 1.046 202 M CB 1.070 33.380 32.600 -0.484 0.000 1.647 202 M HN 0.483 nan 8.290 nan 0.000 0.451 203 K N 3.358 123.738 120.400 -0.034 0.000 2.507 203 K HA 0.406 4.725 4.320 -0.001 0.000 0.253 203 K C -1.376 175.178 176.600 -0.077 0.000 0.969 203 K CA -0.450 55.822 56.287 -0.025 0.000 0.908 203 K CB 1.546 34.091 32.500 0.074 0.000 1.127 203 K HN 0.774 nan 8.250 nan 0.000 0.437 204 S N 1.671 117.173 115.700 -0.330 0.000 2.538 204 S HA 0.507 4.977 4.470 -0.001 0.000 0.288 204 S C -1.018 173.178 174.600 -0.674 0.000 1.108 204 S CA -0.866 57.156 58.200 -0.296 0.000 0.971 204 S CB 0.614 63.815 63.200 0.001 0.000 1.041 204 S HN 0.457 nan 8.310 nan 0.000 0.483 205 Y N 2.341 122.541 120.300 -0.166 0.000 2.787 205 Y HA 0.531 5.081 4.550 -0.001 0.000 0.352 205 Y C -0.625 174.960 175.900 -0.525 0.000 1.027 205 Y CA -0.854 56.820 58.100 -0.709 0.000 1.219 205 Y CB 0.380 38.137 38.460 -1.171 0.000 1.110 205 Y HN 0.516 nan 8.280 nan 0.000 0.614 206 L N 0.971 122.177 121.223 -0.028 0.000 2.346 206 L HA 0.591 4.931 4.340 -0.001 0.000 0.276 206 L C 0.235 177.280 176.870 0.292 0.000 1.006 206 L CA -0.925 53.974 54.840 0.099 0.000 0.817 206 L CB 2.030 44.180 42.059 0.152 0.000 1.272 206 L HN 0.276 nan 8.230 nan 0.000 0.421 207 S N 1.229 117.022 115.700 0.155 0.000 2.564 207 S HA 0.530 5.000 4.470 -0.001 0.000 0.278 207 S C 0.761 175.598 174.600 0.396 0.000 1.333 207 S CA 0.651 59.009 58.200 0.263 0.000 1.048 207 S CB 1.167 64.443 63.200 0.128 0.000 0.900 207 S HN 1.030 nan 8.310 nan 0.000 0.505 208 G N 2.789 111.737 108.800 0.248 0.000 2.559 208 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.282 208 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.282 208 G C -0.403 174.577 174.900 0.133 0.000 1.177 208 G CA 0.358 45.564 45.100 0.176 0.000 0.960 208 G HN 0.604 nan 8.290 nan 0.000 0.540 209 M N 2.294 121.965 119.600 0.119 0.000 2.542 209 M HA 0.318 4.798 4.480 -0.001 0.000 0.273 209 M C -2.799 173.557 176.300 0.094 0.000 1.296 209 M CA -1.629 53.724 55.300 0.088 0.000 0.631 209 M CB 1.178 33.801 32.600 0.039 0.000 1.747 209 M HN 0.406 nan 8.290 nan 0.000 0.378 210 P HA 0.201 nan 4.420 nan 0.000 0.275 210 P C -0.702 176.643 177.300 0.076 0.000 1.227 210 P CA 0.207 63.372 63.100 0.109 0.000 0.781 210 P CB 1.091 32.895 31.700 0.174 0.000 0.906 211 E N 1.889 122.134 120.200 0.075 0.000 2.035 211 E HA 0.290 4.640 4.350 -0.001 0.000 0.271 211 E C -0.472 176.161 176.600 0.055 0.000 0.953 211 E CA -0.492 55.943 56.400 0.060 0.000 0.777 211 E CB 0.400 30.154 29.700 0.090 0.000 1.104 211 E HN 0.466 nan 8.360 nan 0.000 0.408 212 C N 2.748 121.911 119.300 -0.228 0.000 2.365 212 C HA 0.469 4.929 4.460 -0.001 0.000 0.349 212 C C 0.283 175.090 174.990 -0.306 0.000 1.191 212 C CA -0.967 57.862 59.018 -0.315 0.000 2.114 212 C CB 0.469 27.909 27.740 -0.499 0.000 2.367 212 C HN 0.613 nan 8.230 nan 0.000 0.530 213 K N 1.025 121.457 120.400 0.054 0.000 2.535 213 K HA 0.435 4.754 4.320 -0.001 0.000 0.253 213 K C -1.278 175.603 176.600 0.469 0.000 0.953 213 K CA -0.150 56.312 56.287 0.291 0.000 0.863 213 K CB 1.176 33.912 32.500 0.394 0.000 1.111 213 K HN 0.569 nan 8.250 nan 0.000 0.431 214 F N 2.115 122.251 119.950 0.310 0.000 2.405 214 F HA 0.536 5.063 4.527 -0.000 0.000 0.355 214 F C 0.220 175.969 175.800 -0.086 0.000 1.121 214 F CA -0.723 57.382 58.000 0.175 0.000 1.112 214 F CB 1.105 40.306 39.000 0.335 0.000 1.126 214 F HN 0.520 nan 8.300 nan 0.000 0.481 215 G N 8.028 116.159 108.800 -1.114 0.000 2.609 215 G HA2 0.607 4.567 3.960 -0.001 0.000 0.308 215 G HA3 0.607 4.567 3.960 -0.001 0.000 0.308 215 G C -1.215 173.025 174.900 -1.101 0.000 1.369 215 G CA -0.921 43.450 45.100 -1.215 0.000 0.958 215 G HN 0.781 nan 8.290 nan 0.000 0.499 216 M N 0.915 120.084 119.600 -0.718 0.000 2.745 216 M HA 0.537 5.016 4.480 -0.001 0.000 0.290 216 M C -0.628 175.528 176.300 -0.241 0.000 1.262 216 M CA -1.224 53.792 55.300 -0.473 0.000 0.795 216 M CB 1.918 34.249 32.600 -0.449 0.000 1.758 216 M HN 0.305 nan 8.290 nan 0.000 0.461 217 N N 0.230 118.842 118.700 -0.147 0.000 2.971 217 N HA 0.055 4.795 4.740 -0.001 0.000 0.294 217 N C -0.922 174.546 175.510 -0.070 0.000 1.210 217 N CA 0.029 53.029 53.050 -0.083 0.000 1.157 217 N CB -0.493 37.963 38.487 -0.052 0.000 1.450 217 N HN 0.705 nan 8.380 nan 0.000 0.527 218 D N 0.622 120.981 120.400 -0.069 0.000 2.525 218 D HA 0.132 4.772 4.640 -0.001 0.000 0.229 218 D C 0.871 177.161 176.300 -0.016 0.000 1.202 218 D CA -0.122 53.852 54.000 -0.044 0.000 0.828 218 D CB 0.342 41.112 40.800 -0.049 0.000 1.008 218 D HN 0.312 nan 8.370 nan 0.000 0.493 219 K N 0.001 120.395 120.400 -0.010 0.000 2.009 219 K HA -0.008 4.311 4.320 -0.001 0.000 0.210 219 K C 0.704 177.307 176.600 0.006 0.000 1.049 219 K CA 0.877 57.165 56.287 0.002 0.000 0.929 219 K CB 0.332 32.834 32.500 0.003 0.000 0.714 219 K HN 0.181 nan 8.250 nan 0.000 0.440 239 Q N 0.734 120.525 119.800 -0.015 0.000 2.263 239 Q HA 0.653 4.993 4.340 -0.001 0.000 0.262 239 Q C -1.403 174.588 176.000 -0.016 0.000 0.984 239 Q CA -0.916 54.876 55.803 -0.019 0.000 0.813 239 Q CB 2.098 30.822 28.738 -0.024 0.000 1.299 239 Q HN 1.126 nan 8.270 nan 0.000 0.428 240 S N 1.647 117.339 115.700 -0.014 0.000 2.605 240 S HA 0.707 5.177 4.470 -0.001 0.000 0.279 240 S C -0.885 173.711 174.600 -0.007 0.000 1.166 240 S CA -0.828 57.365 58.200 -0.012 0.000 0.975 240 S CB 0.383 63.580 63.200 -0.006 0.000 1.111 240 S HN 0.669 nan 8.310 nan 0.000 0.465 241 I N 0.394 120.958 120.570 -0.010 0.000 2.785 241 I HA 1.017 5.186 4.170 -0.001 0.000 0.302 241 I C -0.211 175.905 176.117 -0.001 0.000 1.069 241 I CA -1.460 59.839 61.300 -0.001 0.000 1.045 241 I CB 1.888 39.888 38.000 0.001 0.000 1.236 241 I HN 0.804 nan 8.210 nan 0.000 0.429 242 A N 5.841 128.669 122.820 0.015 0.000 2.305 242 A HA 0.791 5.111 4.320 -0.001 0.000 0.322 242 A C -0.507 177.096 177.584 0.031 0.000 1.187 242 A CA -0.621 51.429 52.037 0.021 0.000 0.825 242 A CB 0.621 19.638 19.000 0.028 0.000 1.164 242 A HN 0.711 nan 8.150 nan 0.000 0.498 243 I N 2.635 123.222 120.570 0.028 0.000 2.355 243 I HA 0.168 4.338 4.170 -0.001 0.000 0.288 243 I C -0.077 176.074 176.117 0.057 0.000 0.999 243 I CA -0.593 60.735 61.300 0.046 0.000 1.163 243 I CB 1.680 39.688 38.000 0.013 0.000 1.316 243 I HN 0.742 nan 8.210 nan 0.000 0.454 244 D N 4.223 124.664 120.400 0.067 0.000 2.084 244 D HA -0.104 4.535 4.640 -0.001 0.000 0.194 244 D C 0.469 176.798 176.300 0.047 0.000 0.990 244 D CA 1.582 55.612 54.000 0.050 0.000 0.826 244 D CB 0.195 41.021 40.800 0.043 0.000 0.971 244 D HN 0.687 nan 8.370 nan 0.000 0.453 245 D N -1.230 119.203 120.400 0.055 0.000 2.664 245 D HA 0.410 5.049 4.640 -0.001 0.000 0.292 245 D C -0.683 175.646 176.300 0.048 0.000 1.214 245 D CA -0.714 53.313 54.000 0.045 0.000 0.932 245 D CB 2.464 43.279 40.800 0.025 0.000 1.420 245 D HN 0.334 nan 8.370 nan 0.000 0.471 246 C N -1.776 117.532 119.300 0.013 0.000 3.099 246 C HA 0.710 5.170 4.460 -0.001 0.000 0.357 246 C C -0.926 173.976 174.990 -0.148 0.000 1.171 246 C CA -0.546 58.430 59.018 -0.070 0.000 1.129 246 C CB 0.769 28.435 27.740 -0.124 0.000 1.420 246 C HN 0.920 nan 8.230 nan 0.000 0.510 247 T N -0.338 114.047 114.554 -0.281 0.000 2.893 247 T HA 0.848 5.198 4.350 -0.001 0.000 0.291 247 T C -0.955 173.463 174.700 -0.469 0.000 1.028 247 T CA -0.383 61.583 62.100 -0.224 0.000 0.995 247 T CB 1.587 70.403 68.868 -0.087 0.000 1.051 247 T HN 0.747 nan 8.240 nan 0.000 0.470 248 F N -0.037 119.923 119.950 0.015 0.000 2.598 248 F HA 0.454 4.981 4.527 -0.001 0.000 0.327 248 F C 0.744 176.540 175.800 -0.006 0.000 1.057 248 F CA -1.208 56.798 58.000 0.010 0.000 0.957 248 F CB 1.352 40.360 39.000 0.013 0.000 1.278 248 F HN 0.689 nan 8.300 nan 0.000 0.484 249 H N 2.256 121.406 119.070 0.133 0.000 2.610 249 H HA 0.047 4.603 4.556 -0.001 0.000 0.336 249 H C 0.990 176.248 175.328 -0.118 0.000 1.087 249 H CA 0.046 56.089 56.048 -0.007 0.000 1.405 249 H CB 1.496 31.287 29.762 0.047 0.000 1.460 249 H HN 0.887 nan 8.280 nan 0.000 0.538 250 Q N 3.166 122.574 119.800 -0.654 0.000 2.224 250 Q HA -0.257 4.083 4.340 -0.001 0.000 0.213 250 Q C 2.108 177.778 176.000 -0.551 0.000 0.998 250 Q CA 2.407 57.898 55.803 -0.520 0.000 0.895 250 Q CB -0.851 27.558 28.738 -0.549 0.000 0.926 250 Q HN 0.726 nan 8.270 nan 0.000 0.417 251 C N -0.065 118.763 119.300 -0.786 0.000 2.422 251 C HA 0.232 4.692 4.460 -0.001 0.000 0.286 251 C C 1.273 176.260 174.990 -0.005 0.000 1.412 251 C CA -0.613 58.026 59.018 -0.631 0.000 1.786 251 C CB -1.039 26.289 27.740 -0.687 0.000 1.835 251 C HN 0.311 nan 8.230 nan 0.000 0.533 252 V N 3.392 123.312 119.914 0.011 0.000 2.508 252 V HA 0.258 4.378 4.120 -0.001 0.000 0.281 252 V C 0.335 176.431 176.094 0.003 0.000 1.041 252 V CA 0.324 62.661 62.300 0.062 0.000 1.016 252 V CB 0.236 32.027 31.823 -0.054 0.000 0.984 252 V HN 0.421 nan 8.190 nan 0.000 0.478 253 R N 5.626 126.158 120.500 0.052 0.000 2.296 253 R HA 0.260 4.600 4.340 -0.001 0.000 0.327 253 R C 0.883 177.148 176.300 -0.057 0.000 1.137 253 R CA -0.630 55.484 56.100 0.024 0.000 1.020 253 R CB 0.336 30.682 30.300 0.076 0.000 1.110 253 R HN 0.536 nan 8.270 nan 0.000 0.499 254 L N 0.608 121.764 121.223 -0.112 0.000 2.173 254 L HA -0.350 3.989 4.340 -0.001 0.000 0.239 254 L C 0.935 177.728 176.870 -0.127 0.000 1.123 254 L CA 2.030 56.774 54.840 -0.160 0.000 0.847 254 L CB -1.616 40.404 42.059 -0.066 0.000 0.940 254 L HN 0.399 nan 8.230 nan 0.000 0.450 261 R N 0.378 120.903 120.500 0.041 0.000 2.320 261 R HA 0.764 5.104 4.340 -0.001 0.000 0.319 261 R C -0.908 175.424 176.300 0.053 0.000 0.969 261 R CA -0.564 55.561 56.100 0.041 0.000 0.857 261 R CB 0.624 30.942 30.300 0.029 0.000 1.160 261 R HN 0.426 nan 8.270 nan 0.000 0.491 262 S N 1.856 117.602 115.700 0.075 0.000 2.786 262 S HA 0.637 5.107 4.470 -0.001 0.000 0.307 262 S C 0.181 174.849 174.600 0.114 0.000 1.121 262 S CA -0.826 57.432 58.200 0.097 0.000 0.975 262 S CB 0.680 63.943 63.200 0.105 0.000 1.220 262 S HN 0.683 nan 8.310 nan 0.000 0.550 263 I N 1.800 122.484 120.570 0.191 0.000 2.471 263 I HA 0.231 4.400 4.170 -0.001 0.000 0.286 263 I C 0.183 176.527 176.117 0.379 0.000 1.079 263 I CA 0.718 62.169 61.300 0.252 0.000 1.398 263 I CB 0.728 38.974 38.000 0.410 0.000 1.403 263 I HN 0.253 nan 8.210 nan 0.000 0.530 264 S N 6.377 122.267 115.700 0.317 0.000 2.532 264 S HA 0.860 5.330 4.470 -0.001 0.000 0.299 264 S C -0.774 174.055 174.600 0.382 0.000 1.105 264 S CA -0.530 57.820 58.200 0.250 0.000 1.018 264 S CB 1.156 64.429 63.200 0.122 0.000 1.021 264 S HN 0.446 nan 8.310 nan 0.000 0.483 265 F N 0.132 120.178 119.950 0.160 0.000 2.817 265 F HA 0.687 5.213 4.527 -0.001 0.000 0.317 265 F C -1.934 173.986 175.800 0.200 0.000 1.168 265 F CA -1.336 56.765 58.000 0.169 0.000 0.911 265 F CB 0.819 39.912 39.000 0.156 0.000 1.337 265 F HN 0.336 nan 8.300 nan 0.000 0.464 266 I N 3.279 124.087 120.570 0.396 0.000 2.466 266 I HA 0.354 4.524 4.170 -0.001 0.000 0.279 266 I C -2.608 173.829 176.117 0.533 0.000 1.033 266 I CA -2.004 59.498 61.300 0.336 0.000 1.123 266 I CB 2.147 40.326 38.000 0.299 0.000 1.237 266 I HN 0.300 nan 8.210 nan 0.000 0.460 267 P HA 0.370 nan 4.420 nan 0.000 0.281 267 P C -2.698 174.636 177.300 0.057 0.000 1.249 267 P CA -1.941 61.248 63.100 0.148 0.000 0.810 267 P CB 0.383 32.293 31.700 0.351 0.000 1.008 268 P HA 0.096 nan 4.420 nan 0.000 0.271 268 P C -0.433 176.867 177.300 -0.001 0.000 1.233 268 P CA 0.304 63.393 63.100 -0.019 0.000 0.789 268 P CB 0.145 31.686 31.700 -0.266 0.000 0.951 269 D N -0.591 119.854 120.400 0.076 0.000 2.225 269 D HA 0.505 5.144 4.640 -0.001 0.000 0.249 269 D C 0.653 176.974 176.300 0.035 0.000 1.052 269 D CA 0.555 54.604 54.000 0.081 0.000 0.909 269 D CB 0.448 41.347 40.800 0.165 0.000 1.186 269 D HN 0.615 nan 8.370 nan 0.000 0.431 270 G N 2.053 110.775 108.800 -0.129 0.000 2.508 270 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.220 270 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.220 270 G C -0.628 174.225 174.900 -0.078 0.000 1.287 270 G CA -0.175 44.855 45.100 -0.116 0.000 0.916 270 G HN 0.707 nan 8.290 nan 0.000 0.574 271 E N 0.503 120.713 120.200 0.017 0.000 2.216 271 E HA 0.631 4.980 4.350 -0.001 0.000 0.279 271 E C -0.803 175.865 176.600 0.113 0.000 0.997 271 E CA -0.503 55.912 56.400 0.024 0.000 0.817 271 E CB 1.184 30.879 29.700 -0.008 0.000 1.096 271 E HN 1.133 nan 8.360 nan 0.000 0.393 272 F N 0.727 120.579 119.950 -0.163 0.000 2.668 272 F HA 0.414 4.940 4.527 -0.001 0.000 0.309 272 F C -1.068 174.584 175.800 -0.247 0.000 1.117 272 F CA -1.187 56.677 58.000 -0.226 0.000 0.951 272 F CB 1.054 39.830 39.000 -0.372 0.000 1.323 272 F HN 0.329 nan 8.300 nan 0.000 0.451 273 E N 2.817 122.837 120.200 -0.299 0.000 2.105 273 E HA 0.230 4.580 4.350 -0.001 0.000 0.285 273 E C 0.062 176.388 176.600 -0.457 0.000 1.055 273 E CA -0.482 55.700 56.400 -0.363 0.000 0.843 273 E CB 1.263 30.879 29.700 -0.141 0.000 1.067 273 E HN 0.849 nan 8.360 nan 0.000 0.398 274 L N 6.182 126.964 121.223 -0.735 0.000 2.068 274 L HA 0.082 4.422 4.340 -0.001 0.000 0.204 274 L C 0.508 177.270 176.870 -0.179 0.000 1.076 274 L CA 1.582 56.099 54.840 -0.538 0.000 0.753 274 L CB -0.027 41.548 42.059 -0.808 0.000 0.910 274 L HN 0.740 nan 8.230 nan 0.000 0.439 275 M N -1.971 117.496 119.600 -0.220 0.000 2.721 275 M HA 0.459 4.939 4.480 -0.001 0.000 0.271 275 M C -0.812 175.399 176.300 -0.147 0.000 1.259 275 M CA -0.868 54.295 55.300 -0.228 0.000 0.835 275 M CB 2.237 34.630 32.600 -0.344 0.000 1.689 275 M HN -0.143 nan 8.290 nan 0.000 0.470 276 R N 1.305 121.704 120.500 -0.169 0.000 2.628 276 R HA 0.772 5.112 4.340 -0.001 0.000 0.288 276 R C -2.249 174.010 176.300 -0.068 0.000 0.980 276 R CA -0.449 55.563 56.100 -0.147 0.000 0.891 276 R CB 2.049 32.257 30.300 -0.153 0.000 1.188 276 R HN 0.857 nan 8.270 nan 0.000 0.450 277 Y N -0.159 120.071 120.300 -0.118 0.000 2.638 277 Y HA 0.576 5.126 4.550 -0.000 0.000 0.335 277 Y C -1.527 174.356 175.900 -0.027 0.000 1.155 277 Y CA -1.298 56.752 58.100 -0.084 0.000 1.046 277 Y CB 1.251 39.670 38.460 -0.070 0.000 1.303 277 Y HN 0.486 nan 8.280 nan 0.000 0.460 278 R N 0.845 121.440 120.500 0.158 0.000 2.803 278 R HA 0.841 5.181 4.340 -0.001 0.000 0.276 278 R C -1.559 174.859 176.300 0.197 0.000 0.978 278 R CA -0.546 55.624 56.100 0.117 0.000 0.939 278 R CB 2.365 32.683 30.300 0.030 0.000 1.179 278 R HN 0.991 nan 8.270 nan 0.000 0.472 279 T N 0.739 115.406 114.554 0.190 0.000 2.916 279 T HA 0.321 4.670 4.350 -0.001 0.000 0.305 279 T C 0.103 174.896 174.700 0.156 0.000 1.119 279 T CA -0.403 61.799 62.100 0.170 0.000 1.008 279 T CB 1.910 70.902 68.868 0.206 0.000 1.129 279 T HN 0.796 nan 8.240 nan 0.000 0.480 280 T N -1.692 112.933 114.554 0.120 0.000 3.051 280 T HA 0.241 4.590 4.350 -0.001 0.000 0.254 280 T C 0.470 175.221 174.700 0.085 0.000 0.916 280 T CA -0.252 61.917 62.100 0.114 0.000 0.894 280 T CB 0.240 69.162 68.868 0.088 0.000 1.251 280 T HN 0.319 nan 8.240 nan 0.000 0.517 281 K N 2.345 122.789 120.400 0.072 0.000 2.143 281 K HA 0.423 4.742 4.320 -0.001 0.000 0.272 281 K C -0.364 176.270 176.600 0.057 0.000 1.001 281 K CA -0.304 56.016 56.287 0.056 0.000 0.915 281 K CB 0.435 32.961 32.500 0.044 0.000 1.047 281 K HN 0.451 nan 8.250 nan 0.000 0.458 282 D N 0.178 120.606 120.400 0.047 0.000 2.702 282 D HA -0.210 4.429 4.640 -0.001 0.000 0.233 282 D C -0.046 176.289 176.300 0.058 0.000 1.164 282 D CA 0.715 54.741 54.000 0.043 0.000 0.638 282 D CB -1.358 39.461 40.800 0.031 0.000 1.041 282 D HN 0.486 nan 8.370 nan 0.000 0.422 283 I N 0.641 121.255 120.570 0.074 0.000 2.556 283 I HA 0.007 4.177 4.170 -0.001 0.000 0.284 283 I C 1.363 177.544 176.117 0.107 0.000 1.114 283 I CA -0.169 61.190 61.300 0.099 0.000 1.418 283 I CB 0.494 38.557 38.000 0.105 0.000 1.394 283 I HN -0.078 nan 8.210 nan 0.000 0.552 284 I N 7.537 128.191 120.570 0.139 0.000 2.363 284 I HA 0.105 4.275 4.170 -0.001 0.000 0.292 284 I C -0.035 176.207 176.117 0.208 0.000 1.075 284 I CA -0.113 61.278 61.300 0.152 0.000 1.333 284 I CB 0.155 38.263 38.000 0.180 0.000 1.415 284 I HN 0.321 nan 8.210 nan 0.000 0.502 285 L N 9.410 130.742 121.223 0.182 0.000 2.342 285 L HA 0.188 4.527 4.340 -0.001 0.000 0.285 285 L C -1.310 175.695 176.870 0.225 0.000 1.095 285 L CA -1.472 53.524 54.840 0.261 0.000 0.843 285 L CB 0.400 42.572 42.059 0.188 0.000 1.201 285 L HN 0.397 nan 8.230 nan 0.000 0.445 286 P HA -0.114 nan 4.420 nan 0.000 0.219 286 P C -0.308 176.783 177.300 -0.347 0.000 1.146 286 P CA 1.351 64.429 63.100 -0.037 0.000 0.808 286 P CB 0.186 31.670 31.700 -0.361 0.000 0.779 287 F N -1.847 118.125 119.950 0.038 0.000 2.565 287 F HA 0.523 5.050 4.527 -0.000 0.000 0.313 287 F C 0.557 176.476 175.800 0.198 0.000 1.091 287 F CA -1.121 56.913 58.000 0.057 0.000 0.915 287 F CB 1.758 40.703 39.000 -0.091 0.000 1.208 287 F HN -0.502 nan 8.300 nan 0.000 0.453 288 R N 1.665 122.346 120.500 0.302 0.000 2.445 288 R HA 0.794 5.133 4.340 -0.001 0.000 0.308 288 R C -2.014 174.418 176.300 0.218 0.000 0.961 288 R CA -0.509 55.713 56.100 0.203 0.000 0.862 288 R CB 1.463 31.829 30.300 0.109 0.000 1.144 288 R HN 0.473 nan 8.270 nan 0.000 0.447 289 V N 6.751 126.776 119.914 0.185 0.000 2.384 289 V HA 0.462 4.582 4.120 -0.001 0.000 0.287 289 V C -0.351 175.814 176.094 0.118 0.000 1.020 289 V CA -0.641 61.758 62.300 0.166 0.000 0.850 289 V CB 1.438 33.362 31.823 0.170 0.000 0.987 289 V HN 0.666 nan 8.190 nan 0.000 0.436 290 I N 8.341 128.980 120.570 0.116 0.000 2.405 290 I HA 0.425 4.595 4.170 -0.001 0.000 0.280 290 I C -2.371 173.796 176.117 0.083 0.000 1.027 290 I CA -1.578 59.772 61.300 0.085 0.000 1.161 290 I CB 2.021 40.064 38.000 0.072 0.000 1.300 290 I HN 0.457 nan 8.210 nan 0.000 0.463 291 P HA 0.478 nan 4.420 nan 0.000 0.296 291 P C -1.197 176.133 177.300 0.049 0.000 1.301 291 P CA -0.743 62.397 63.100 0.066 0.000 0.862 291 P CB 2.415 34.154 31.700 0.065 0.000 1.046 292 L N 3.474 124.725 121.223 0.046 0.000 2.482 292 L HA 0.422 4.762 4.340 -0.001 0.000 0.269 292 L C -1.161 175.733 176.870 0.040 0.000 0.967 292 L CA -0.644 54.218 54.840 0.036 0.000 0.851 292 L CB 1.994 44.070 42.059 0.028 0.000 1.242 292 L HN 0.088 nan 8.230 nan 0.000 0.404 293 V N 4.840 124.782 119.914 0.045 0.000 2.628 293 V HA 0.666 4.785 4.120 -0.001 0.000 0.306 293 V C -0.348 175.774 176.094 0.046 0.000 1.045 293 V CA -0.717 61.618 62.300 0.059 0.000 0.905 293 V CB 2.136 34.014 31.823 0.093 0.000 0.997 293 V HN 0.698 nan 8.190 nan 0.000 0.436 294 R N 2.204 122.728 120.500 0.040 0.000 2.538 294 R HA 0.452 4.791 4.340 -0.001 0.000 0.292 294 R C -0.826 175.491 176.300 0.028 0.000 1.008 294 R CA -0.554 55.563 56.100 0.029 0.000 0.896 294 R CB 1.956 32.265 30.300 0.015 0.000 1.187 294 R HN 0.828 nan 8.270 nan 0.000 0.440 295 E N 2.147 122.365 120.200 0.031 0.000 2.301 295 E HA 0.237 4.587 4.350 -0.001 0.000 0.275 295 E C -0.840 175.766 176.600 0.010 0.000 1.030 295 E CA -0.519 55.897 56.400 0.026 0.000 0.852 295 E CB 2.098 31.820 29.700 0.037 0.000 1.060 295 E HN 0.144 nan 8.360 nan 0.000 0.401 296 V N 3.758 123.672 119.914 -0.001 0.000 2.305 296 V HA 0.322 4.441 4.120 -0.001 0.000 0.275 296 V C 0.878 176.966 176.094 -0.010 0.000 1.020 296 V CA 0.313 62.609 62.300 -0.008 0.000 0.811 296 V CB 0.368 32.182 31.823 -0.015 0.000 1.031 296 V HN 1.051 nan 8.190 nan 0.000 0.439 297 G N 5.202 114.000 108.800 -0.005 0.000 2.672 297 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.332 297 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.332 297 G C 0.727 175.623 174.900 -0.007 0.000 1.213 297 G CA 1.072 46.169 45.100 -0.006 0.000 0.980 297 G HN 0.811 nan 8.290 nan 0.000 0.548 298 R N -1.220 119.272 120.500 -0.014 0.000 2.539 298 R HA 0.436 4.775 4.340 -0.001 0.000 0.342 298 R C 2.045 178.326 176.300 -0.032 0.000 0.941 298 R CA 1.144 57.233 56.100 -0.018 0.000 1.146 298 R CB 0.026 30.317 30.300 -0.014 0.000 1.541 298 R HN 0.630 nan 8.270 nan 0.000 0.525 299 T N 0.545 115.079 114.554 -0.033 0.000 3.044 299 T HA 0.286 4.636 4.350 -0.001 0.000 0.255 299 T C 0.297 174.964 174.700 -0.055 0.000 1.073 299 T CA 0.759 62.833 62.100 -0.043 0.000 1.125 299 T CB 0.131 68.978 68.868 -0.035 0.000 0.908 299 T HN 0.197 nan 8.240 nan 0.000 0.480 300 K N 0.283 120.654 120.400 -0.049 0.000 2.477 300 K HA 0.663 4.983 4.320 -0.001 0.000 0.255 300 K C -1.631 174.941 176.600 -0.048 0.000 0.952 300 K CA -0.589 55.664 56.287 -0.057 0.000 0.826 300 K CB 2.560 35.031 32.500 -0.048 0.000 1.331 300 K HN -0.036 nan 8.250 nan 0.000 0.437 301 L N 1.915 123.102 121.223 -0.060 0.000 2.362 301 L HA 0.421 4.761 4.340 -0.001 0.000 0.275 301 L C -0.716 176.134 176.870 -0.033 0.000 0.998 301 L CA -0.850 53.968 54.840 -0.035 0.000 0.820 301 L CB 1.823 43.859 42.059 -0.038 0.000 1.270 301 L HN 0.461 nan 8.230 nan 0.000 0.415 302 E N 3.489 123.682 120.200 -0.011 0.000 2.114 302 E HA 0.417 4.766 4.350 -0.001 0.000 0.266 302 E C -1.077 175.523 176.600 -0.000 0.000 0.896 302 E CA -0.357 56.033 56.400 -0.016 0.000 0.750 302 E CB 2.374 32.067 29.700 -0.012 0.000 1.121 302 E HN 0.136 nan 8.360 nan 0.000 0.413 303 V N 3.403 123.311 119.914 -0.009 0.000 2.495 303 V HA 0.409 4.529 4.120 -0.001 0.000 0.298 303 V C -0.024 176.060 176.094 -0.015 0.000 1.031 303 V CA -0.809 61.495 62.300 0.007 0.000 0.871 303 V CB 2.100 33.937 31.823 0.023 0.000 0.988 303 V HN 0.425 nan 8.190 nan 0.000 0.432 304 K N 3.723 124.122 120.400 -0.002 0.000 2.463 304 K HA 0.761 5.081 4.320 -0.001 0.000 0.255 304 K C -1.915 174.695 176.600 0.018 0.000 0.942 304 K CA -0.456 55.822 56.287 -0.015 0.000 0.814 304 K CB 2.120 34.614 32.500 -0.009 0.000 1.122 304 K HN 0.471 nan 8.250 nan 0.000 0.425 305 V N 4.706 124.629 119.914 0.015 0.000 2.444 305 V HA 0.374 4.493 4.120 -0.001 0.000 0.294 305 V C -0.601 175.581 176.094 0.146 0.000 1.022 305 V CA -0.868 61.490 62.300 0.095 0.000 0.850 305 V CB 1.739 33.652 31.823 0.149 0.000 0.992 305 V HN 0.549 nan 8.190 nan 0.000 0.426 306 V N 6.398 126.407 119.914 0.158 0.000 2.547 306 V HA 0.593 4.713 4.120 -0.001 0.000 0.299 306 V C -0.212 176.018 176.094 0.228 0.000 1.040 306 V CA -0.555 61.858 62.300 0.189 0.000 0.913 306 V CB 1.860 33.755 31.823 0.120 0.000 0.992 306 V HN 0.811 nan 8.190 nan 0.000 0.449 307 I N 1.586 122.314 120.570 0.263 0.000 2.509 307 I HA 0.710 4.880 4.170 -0.001 0.000 0.293 307 I C -0.591 175.650 176.117 0.207 0.000 1.020 307 I CA -0.718 60.714 61.300 0.220 0.000 1.088 307 I CB 1.726 39.792 38.000 0.110 0.000 1.267 307 I HN 0.383 nan 8.210 nan 0.000 0.430 308 K N 3.931 124.454 120.400 0.204 0.000 2.376 308 K HA 0.457 4.777 4.320 -0.001 0.000 0.257 308 K C -0.688 175.904 176.600 -0.015 0.000 0.939 308 K CA -0.619 55.719 56.287 0.085 0.000 0.809 308 K CB 2.132 34.650 32.500 0.030 0.000 1.121 308 K HN 0.825 nan 8.250 nan 0.000 0.425 309 S N 1.763 117.328 115.700 -0.225 0.000 2.439 309 S HA 0.120 4.589 4.470 -0.001 0.000 0.282 309 S C 0.090 174.247 174.600 -0.737 0.000 1.170 309 S CA -0.811 56.950 58.200 -0.732 0.000 1.054 309 S CB 0.635 63.267 63.200 -0.946 0.000 0.956 309 S HN 0.547 nan 8.310 nan 0.000 0.490 310 N N 3.260 121.648 118.700 -0.519 0.000 3.298 310 N HA 0.368 5.108 4.740 -0.001 0.000 0.292 310 N C -1.031 174.384 175.510 -0.158 0.000 1.271 310 N CA -0.780 52.108 53.050 -0.271 0.000 1.184 310 N CB -0.954 37.480 38.487 -0.089 0.000 1.452 310 N HN 0.677 nan 8.380 nan 0.000 0.534 311 F N -1.886 117.916 119.950 -0.247 0.000 2.817 311 F HA 0.485 5.012 4.527 -0.001 0.000 0.317 311 F C -0.217 175.437 175.800 -0.243 0.000 1.168 311 F CA -1.446 56.364 58.000 -0.316 0.000 0.911 311 F CB 0.607 39.366 39.000 -0.401 0.000 1.337 311 F HN -0.307 nan 8.300 nan 0.000 0.464 312 K N 1.470 121.868 120.400 -0.002 0.000 2.530 312 K HA 0.064 4.383 4.320 -0.001 0.000 0.280 312 K C -1.962 174.649 176.600 0.019 0.000 1.004 312 K CA -0.702 55.569 56.287 -0.026 0.000 1.071 312 K CB 0.476 32.953 32.500 -0.038 0.000 0.876 312 K HN 0.347 nan 8.250 nan 0.000 0.487 313 P HA -0.113 nan 4.420 nan 0.000 0.226 313 P C 0.577 177.889 177.300 0.019 0.000 1.153 313 P CA 0.942 64.015 63.100 -0.045 0.000 0.777 313 P CB 0.272 31.937 31.700 -0.057 0.000 0.794 314 S N -1.738 113.986 115.700 0.039 0.000 2.528 314 S HA 0.094 4.564 4.470 -0.001 0.000 0.219 314 S C 0.716 175.372 174.600 0.093 0.000 0.985 314 S CA 0.088 58.320 58.200 0.053 0.000 0.914 314 S CB -0.659 62.563 63.200 0.037 0.000 0.776 314 S HN 0.053 nan 8.310 nan 0.000 0.526 315 L N 2.110 123.422 121.223 0.150 0.000 2.289 315 L HA 0.494 4.833 4.340 -0.001 0.000 0.285 315 L C -0.393 176.662 176.870 0.308 0.000 1.049 315 L CA -0.542 54.421 54.840 0.206 0.000 0.804 315 L CB 1.354 43.550 42.059 0.229 0.000 1.195 315 L HN 0.152 nan 8.230 nan 0.000 0.428 316 L N 3.004 124.354 121.223 0.212 0.000 2.295 316 L HA 0.585 4.925 4.340 -0.001 0.000 0.285 316 L C 0.364 177.343 176.870 0.182 0.000 1.035 316 L CA -0.426 54.548 54.840 0.223 0.000 0.806 316 L CB 1.803 43.941 42.059 0.132 0.000 1.214 316 L HN 0.705 nan 8.230 nan 0.000 0.426 317 A N 4.035 127.026 122.820 0.284 0.000 2.302 317 A HA 0.596 4.916 4.320 -0.001 0.000 0.285 317 A C -0.467 177.212 177.584 0.158 0.000 1.105 317 A CA -0.332 51.822 52.037 0.194 0.000 0.816 317 A CB 0.986 20.234 19.000 0.414 0.000 1.067 317 A HN 0.768 nan 8.150 nan 0.000 0.489 318 Q N -0.041 119.824 119.800 0.109 0.000 2.484 318 Q HA 0.612 4.951 4.340 -0.001 0.000 0.285 318 Q C -0.997 175.027 176.000 0.040 0.000 1.097 318 Q CA -1.010 54.830 55.803 0.062 0.000 0.802 318 Q CB 0.983 29.742 28.738 0.035 0.000 1.444 318 Q HN 0.588 nan 8.270 nan 0.000 0.429 319 K N 0.743 121.144 120.400 0.001 0.000 3.257 319 K HA -0.167 4.153 4.320 -0.001 0.000 0.270 319 K C -0.908 175.658 176.600 -0.057 0.000 0.984 319 K CA 0.503 56.770 56.287 -0.034 0.000 0.739 319 K CB -1.665 30.808 32.500 -0.045 0.000 1.351 319 K HN 0.503 nan 8.250 nan 0.000 0.463 320 I N 0.765 121.284 120.570 -0.086 0.000 2.428 320 I HA 0.162 4.332 4.170 -0.001 0.000 0.289 320 I C 0.523 176.496 176.117 -0.239 0.000 1.019 320 I CA -0.047 61.144 61.300 -0.182 0.000 1.351 320 I CB 1.113 38.941 38.000 -0.286 0.000 1.412 320 I HN 0.153 nan 8.210 nan 0.000 0.513 321 E N 5.594 125.657 120.200 -0.229 0.000 2.256 321 E HA 0.532 4.882 4.350 -0.001 0.000 0.268 321 E C -1.796 174.710 176.600 -0.157 0.000 0.877 321 E CA -0.630 55.663 56.400 -0.177 0.000 0.757 321 E CB 2.433 32.073 29.700 -0.099 0.000 1.183 321 E HN 0.355 nan 8.360 nan 0.000 0.418 322 V N 4.368 124.225 119.914 -0.095 0.000 2.448 322 V HA 0.462 4.582 4.120 -0.001 0.000 0.295 322 V C -0.153 176.021 176.094 0.132 0.000 1.025 322 V CA -0.784 61.535 62.300 0.031 0.000 0.859 322 V CB 1.466 33.384 31.823 0.159 0.000 0.988 322 V HN 0.588 nan 8.190 nan 0.000 0.431 323 R N 5.179 125.747 120.500 0.112 0.000 2.288 323 R HA 0.691 5.031 4.340 -0.001 0.000 0.326 323 R C -1.402 174.982 176.300 0.140 0.000 0.959 323 R CA -0.408 55.764 56.100 0.120 0.000 0.834 323 R CB 0.912 31.258 30.300 0.076 0.000 1.157 323 R HN 0.721 nan 8.270 nan 0.000 0.470 324 I N 7.104 127.772 120.570 0.163 0.000 2.355 324 I HA 0.382 4.552 4.170 -0.001 0.000 0.288 324 I C -2.019 174.214 176.117 0.194 0.000 0.999 324 I CA -2.609 58.792 61.300 0.170 0.000 1.163 324 I CB 1.899 39.998 38.000 0.164 0.000 1.316 324 I HN 0.501 nan 8.210 nan 0.000 0.454 325 P HA 0.166 nan 4.420 nan 0.000 0.275 325 P C -0.554 176.977 177.300 0.385 0.000 1.227 325 P CA -0.208 63.064 63.100 0.286 0.000 0.781 325 P CB 0.776 32.654 31.700 0.296 0.000 0.906 326 T N 0.205 114.929 114.554 0.283 0.000 2.885 326 T HA 0.608 4.957 4.350 -0.001 0.000 0.285 326 T C -2.745 171.863 174.700 -0.153 0.000 1.019 326 T CA -2.831 59.297 62.100 0.046 0.000 1.010 326 T CB 0.926 69.833 68.868 0.064 0.000 1.022 326 T HN 0.090 nan 8.240 nan 0.000 0.466 327 P HA 0.157 nan 4.420 nan 0.000 0.270 327 P C 0.681 177.758 177.300 -0.373 0.000 1.227 327 P CA -0.562 61.887 63.100 -1.085 0.000 0.788 327 P CB 0.333 31.144 31.700 -1.481 0.000 0.926 328 L N 0.395 121.482 121.223 -0.227 0.000 2.093 328 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 328 L C 1.578 178.396 176.870 -0.086 0.000 1.085 328 L CA 1.634 56.430 54.840 -0.075 0.000 0.755 328 L CB -1.638 40.414 42.059 -0.011 0.000 0.904 328 L HN 0.432 nan 8.230 nan 0.000 0.435 329 N N -0.759 117.856 118.700 -0.142 0.000 2.410 329 N HA -0.022 4.718 4.740 -0.001 0.000 0.231 329 N C -0.280 175.155 175.510 -0.125 0.000 1.172 329 N CA 0.033 53.017 53.050 -0.111 0.000 0.849 329 N CB -0.742 37.683 38.487 -0.105 0.000 1.116 329 N HN 0.141 nan 8.380 nan 0.000 0.485 330 T N 0.848 115.330 114.554 -0.120 0.000 2.727 330 T HA 0.100 4.450 4.350 -0.001 0.000 0.295 330 T C 1.328 175.991 174.700 -0.062 0.000 0.915 330 T CA -0.409 61.617 62.100 -0.124 0.000 1.066 330 T CB 0.919 69.719 68.868 -0.113 0.000 0.891 330 T HN 0.406 nan 8.240 nan 0.000 0.516 331 S N 2.252 117.902 115.700 -0.082 0.000 2.501 331 S HA 0.403 4.873 4.470 -0.001 0.000 0.220 331 S C 1.019 175.592 174.600 -0.047 0.000 0.997 331 S CA -0.024 58.150 58.200 -0.044 0.000 0.919 331 S CB 0.291 63.464 63.200 -0.046 0.000 0.778 331 S HN 0.934 nan 8.310 nan 0.000 0.523 332 G N -0.363 108.359 108.800 -0.130 0.000 2.387 332 G HA2 0.481 4.441 3.960 -0.001 0.000 0.294 332 G HA3 0.481 4.441 3.960 -0.001 0.000 0.294 332 G C -2.074 172.622 174.900 -0.339 0.000 1.509 332 G CA -0.542 44.457 45.100 -0.169 0.000 0.806 332 G HN 0.329 nan 8.290 nan 0.000 0.546 333 V N 1.139 120.816 119.914 -0.394 0.000 2.686 333 V HA 0.605 4.724 4.120 -0.001 0.000 0.306 333 V C -1.083 174.898 176.094 -0.189 0.000 1.065 333 V CA -0.908 61.152 62.300 -0.399 0.000 0.894 333 V CB 1.915 33.286 31.823 -0.753 0.000 1.004 333 V HN 0.702 nan 8.190 nan 0.000 0.424 334 Q N 3.337 123.048 119.800 -0.147 0.000 2.316 334 Q HA 0.698 5.037 4.340 -0.001 0.000 0.264 334 Q C -0.619 175.326 176.000 -0.092 0.000 0.987 334 Q CA -0.436 55.312 55.803 -0.093 0.000 0.852 334 Q CB 2.378 31.070 28.738 -0.076 0.000 1.287 334 Q HN 0.789 nan 8.270 nan 0.000 0.448 335 V N -0.050 119.818 119.914 -0.077 0.000 2.823 335 V HA 0.739 4.859 4.120 -0.001 0.000 0.312 335 V C -0.578 175.454 176.094 -0.103 0.000 1.072 335 V CA -0.844 61.396 62.300 -0.099 0.000 0.937 335 V CB 2.345 34.104 31.823 -0.107 0.000 1.013 335 V HN 0.689 nan 8.190 nan 0.000 0.430 336 I N 3.991 124.478 120.570 -0.139 0.000 2.499 336 I HA 0.662 4.832 4.170 -0.001 0.000 0.288 336 I C -0.817 175.179 176.117 -0.201 0.000 1.048 336 I CA -0.427 60.797 61.300 -0.127 0.000 1.062 336 I CB 1.945 39.891 38.000 -0.089 0.000 1.238 336 I HN 1.122 nan 8.210 nan 0.000 0.426 337 C N 5.480 124.676 119.300 -0.173 0.000 2.599 337 C HA 0.428 4.888 4.460 -0.001 0.000 0.354 337 C C 0.954 175.913 174.990 -0.052 0.000 1.092 337 C CA -0.829 58.054 59.018 -0.225 0.000 1.280 337 C CB 1.308 28.751 27.740 -0.495 0.000 1.829 337 C HN 0.794 nan 8.230 nan 0.000 0.454 338 M N 1.532 121.125 119.600 -0.011 0.000 2.296 338 M HA 0.057 4.537 4.480 -0.001 0.000 0.265 338 M C 0.789 177.151 176.300 0.103 0.000 1.064 338 M CA 1.386 56.711 55.300 0.042 0.000 1.109 338 M CB -0.788 31.835 32.600 0.038 0.000 1.396 338 M HN 0.759 nan 8.290 nan 0.000 0.430 339 K N -0.280 120.237 120.400 0.194 0.000 2.203 339 K HA 0.555 4.875 4.320 -0.001 0.000 0.251 339 K C 0.399 177.230 176.600 0.385 0.000 0.944 339 K CA 0.253 56.691 56.287 0.250 0.000 0.829 339 K CB 1.615 34.276 32.500 0.267 0.000 1.125 339 K HN 0.278 nan 8.250 nan 0.000 0.430 340 G N 0.561 109.516 108.800 0.258 0.000 2.641 340 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.254 340 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.254 340 G C -1.129 173.925 174.900 0.257 0.000 1.315 340 G CA -0.535 44.710 45.100 0.242 0.000 0.907 340 G HN 0.458 nan 8.290 nan 0.000 0.572 341 K N -0.768 119.789 120.400 0.261 0.000 2.371 341 K HA 0.896 5.215 4.320 -0.001 0.000 0.251 341 K C 0.213 176.982 176.600 0.281 0.000 0.934 341 K CA 0.042 56.451 56.287 0.204 0.000 0.798 341 K CB 1.797 34.368 32.500 0.118 0.000 1.204 341 K HN 2.084 nan 8.250 nan 0.000 0.427 342 A N 1.995 124.928 122.820 0.189 0.000 2.414 342 A HA 0.808 5.127 4.320 -0.001 0.000 0.306 342 A C -1.150 176.500 177.584 0.111 0.000 1.054 342 A CA -0.811 51.333 52.037 0.177 0.000 0.724 342 A CB 1.111 20.159 19.000 0.080 0.000 1.267 342 A HN 0.662 nan 8.150 nan 0.000 0.418 343 K N 0.848 121.318 120.400 0.118 0.000 2.427 343 K HA 0.394 4.714 4.320 -0.001 0.000 0.252 343 K C -1.651 175.033 176.600 0.140 0.000 0.931 343 K CA -0.605 55.743 56.287 0.101 0.000 0.793 343 K CB 2.337 34.874 32.500 0.060 0.000 1.211 343 K HN 0.655 nan 8.250 nan 0.000 0.426 344 Y N 2.725 123.034 120.300 0.015 0.000 2.359 344 Y HA 0.164 4.714 4.550 -0.001 0.000 0.334 344 Y C -0.691 175.216 175.900 0.012 0.000 1.058 344 Y CA -0.270 57.836 58.100 0.010 0.000 1.244 344 Y CB 0.724 39.182 38.460 -0.004 0.000 1.187 344 Y HN 0.329 nan 8.280 nan 0.000 0.510 345 K N 6.540 126.585 120.400 -0.592 0.000 2.473 345 K HA 0.468 4.788 4.320 -0.001 0.000 0.246 345 K C 0.559 176.681 176.600 -0.797 0.000 1.011 345 K CA -0.043 55.928 56.287 -0.526 0.000 0.984 345 K CB 1.283 33.658 32.500 -0.210 0.000 1.250 345 K HN 0.876 nan 8.250 nan 0.000 0.454 346 A N 2.226 124.525 122.820 -0.868 0.000 1.873 346 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 346 A C 2.132 179.578 177.584 -0.230 0.000 1.193 346 A CA 2.470 54.193 52.037 -0.525 0.000 0.629 346 A CB -0.556 18.304 19.000 -0.233 0.000 0.826 346 A HN 0.728 nan 8.150 nan 0.000 0.447 347 S N 0.566 116.160 115.700 -0.177 0.000 2.377 347 S HA -0.277 4.193 4.470 -0.001 0.000 0.224 347 S C 1.550 176.104 174.600 -0.077 0.000 1.042 347 S CA 1.736 59.879 58.200 -0.096 0.000 1.086 347 S CB -0.821 62.329 63.200 -0.083 0.000 0.995 347 S HN 0.701 nan 8.310 nan 0.000 0.428 348 E N 1.483 121.629 120.200 -0.090 0.000 2.516 348 E HA 0.084 4.434 4.350 -0.001 0.000 0.199 348 E C -0.372 176.219 176.600 -0.014 0.000 1.069 348 E CA 0.010 56.383 56.400 -0.045 0.000 0.876 348 E CB -0.306 29.369 29.700 -0.041 0.000 0.843 348 E HN 0.393 nan 8.360 nan 0.000 0.530 349 N N 0.064 118.742 118.700 -0.037 0.000 2.738 349 N HA -0.190 4.549 4.740 -0.001 0.000 0.249 349 N C -1.098 174.492 175.510 0.133 0.000 1.047 349 N CA 1.123 54.207 53.050 0.058 0.000 0.707 349 N CB -1.197 37.345 38.487 0.092 0.000 0.937 349 N HN 0.282 nan 8.380 nan 0.000 0.545 350 A N -0.511 122.367 122.820 0.097 0.000 2.601 350 A HA 0.743 5.063 4.320 -0.001 0.000 0.291 350 A C -0.746 176.967 177.584 0.216 0.000 1.075 350 A CA -0.696 51.451 52.037 0.183 0.000 0.671 350 A CB 1.165 20.237 19.000 0.119 0.000 1.277 350 A HN 0.104 nan 8.150 nan 0.000 0.417 351 I N 1.058 121.772 120.570 0.240 0.000 2.336 351 I HA 0.444 4.614 4.170 -0.001 0.000 0.292 351 I C -0.691 175.534 176.117 0.179 0.000 0.991 351 I CA -0.680 60.758 61.300 0.229 0.000 1.227 351 I CB 1.741 39.852 38.000 0.184 0.000 1.366 351 I HN 0.298 nan 8.210 nan 0.000 0.466 352 V N 6.308 126.319 119.914 0.162 0.000 2.334 352 V HA 0.241 4.360 4.120 -0.001 0.000 0.281 352 V C -0.925 175.307 176.094 0.229 0.000 1.016 352 V CA -0.522 61.870 62.300 0.154 0.000 0.832 352 V CB 1.215 33.090 31.823 0.087 0.000 0.999 352 V HN 0.643 nan 8.190 nan 0.000 0.439 353 W N 6.771 128.085 121.300 0.023 0.000 2.376 353 W HA 0.600 5.260 4.660 -0.001 0.000 0.312 353 W C -0.498 176.022 176.519 0.003 0.000 1.060 353 W CA -1.607 55.748 57.345 0.017 0.000 1.221 353 W CB 1.080 30.552 29.460 0.019 0.000 1.281 353 W HN 0.402 nan 8.180 nan 0.000 0.456 354 K N 7.171 127.635 120.400 0.107 0.000 2.292 354 K HA 0.594 4.914 4.320 -0.001 0.000 0.257 354 K C -1.124 175.411 176.600 -0.109 0.000 0.940 354 K CA -0.884 55.366 56.287 -0.062 0.000 0.811 354 K CB 2.093 34.597 32.500 0.007 0.000 1.120 354 K HN 0.403 nan 8.250 nan 0.000 0.428 355 I N 3.201 123.649 120.570 -0.204 0.000 2.478 355 I HA 0.163 4.332 4.170 -0.001 0.000 0.287 355 I C 0.980 177.050 176.117 -0.079 0.000 1.042 355 I CA -0.610 60.601 61.300 -0.149 0.000 1.067 355 I CB 1.877 39.711 38.000 -0.277 0.000 1.233 355 I HN 0.470 nan 8.210 nan 0.000 0.431 356 K N 5.231 125.617 120.400 -0.024 0.000 2.002 356 K HA -0.049 4.271 4.320 -0.001 0.000 0.209 356 K C 0.542 177.150 176.600 0.013 0.000 1.048 356 K CA 1.297 57.582 56.287 -0.004 0.000 0.930 356 K CB 0.002 32.509 32.500 0.011 0.000 0.714 356 K HN 0.633 nan 8.250 nan 0.000 0.438 357 R N -0.204 120.314 120.500 0.029 0.000 2.739 357 R HA 0.565 4.904 4.340 -0.001 0.000 0.271 357 R C -1.330 175.020 176.300 0.083 0.000 1.010 357 R CA -0.811 55.327 56.100 0.064 0.000 0.897 357 R CB 1.492 31.831 30.300 0.064 0.000 1.236 357 R HN 0.054 nan 8.270 nan 0.000 0.466 358 M N 1.819 121.505 119.600 0.143 0.000 2.294 358 M HA 0.489 4.968 4.480 -0.001 0.000 0.280 358 M C -1.605 174.808 176.300 0.189 0.000 1.085 358 M CA -0.328 55.062 55.300 0.149 0.000 0.969 358 M CB 2.413 35.117 32.600 0.173 0.000 1.770 358 M HN 0.970 nan 8.290 nan 0.000 0.485 359 A N 2.992 125.868 122.820 0.094 0.000 2.366 359 A HA 0.690 5.010 4.320 -0.001 0.000 0.249 359 A C 0.544 178.020 177.584 -0.180 0.000 1.084 359 A CA 0.193 52.266 52.037 0.059 0.000 0.794 359 A CB 0.133 19.145 19.000 0.020 0.000 1.034 359 A HN 1.038 nan 8.150 nan 0.000 0.491 360 G N -0.075 108.548 108.800 -0.295 0.000 2.614 360 G HA2 0.449 4.408 3.960 -0.001 0.000 0.239 360 G HA3 0.449 4.408 3.960 -0.001 0.000 0.239 360 G C 0.378 174.954 174.900 -0.540 0.000 1.240 360 G CA -0.031 44.493 45.100 -0.960 0.000 0.842 360 G HN 1.032 nan 8.290 nan 0.000 0.584 361 M N -0.414 118.835 119.600 -0.585 0.000 2.297 361 M HA -0.117 4.363 4.480 -0.001 0.000 0.200 361 M C 0.051 176.215 176.300 -0.226 0.000 0.414 361 M CA 0.915 56.024 55.300 -0.318 0.000 0.449 361 M CB -2.146 30.329 32.600 -0.207 0.000 1.436 361 M HN 0.578 nan 8.290 nan 0.000 0.912 362 K N -0.111 120.150 120.400 -0.232 0.000 2.409 362 K HA 0.764 5.084 4.320 -0.001 0.000 0.252 362 K C -0.082 176.487 176.600 -0.053 0.000 1.036 362 K CA -0.716 55.504 56.287 -0.111 0.000 0.871 362 K CB 2.330 34.779 32.500 -0.086 0.000 1.374 362 K HN 0.298 nan 8.250 nan 0.000 0.459 363 E N 0.248 120.452 120.200 0.006 0.000 2.343 363 E HA 0.507 4.857 4.350 -0.001 0.000 0.270 363 E C -1.299 175.364 176.600 0.104 0.000 0.895 363 E CA -0.625 55.808 56.400 0.055 0.000 0.767 363 E CB 2.465 32.194 29.700 0.048 0.000 1.248 363 E HN 0.370 nan 8.360 nan 0.000 0.440 364 S N 0.922 116.724 115.700 0.170 0.000 2.547 364 S HA 0.318 4.787 4.470 -0.001 0.000 0.270 364 S C -1.640 173.178 174.600 0.363 0.000 1.150 364 S CA -0.886 57.475 58.200 0.269 0.000 0.850 364 S CB 1.922 65.319 63.200 0.329 0.000 1.118 364 S HN 0.537 nan 8.310 nan 0.000 0.461 365 Q N 1.083 121.055 119.800 0.287 0.000 2.456 365 Q HA 0.815 5.154 4.340 -0.001 0.000 0.284 365 Q C -1.607 174.205 176.000 -0.313 0.000 1.061 365 Q CA -0.921 54.938 55.803 0.093 0.000 0.799 365 Q CB 2.172 30.929 28.738 0.032 0.000 1.445 365 Q HN 0.648 nan 8.270 nan 0.000 0.411 366 I N 0.681 120.939 120.570 -0.519 0.000 2.582 366 I HA 0.535 4.704 4.170 -0.001 0.000 0.292 366 I C -1.463 174.447 176.117 -0.345 0.000 1.066 366 I CA -0.456 60.398 61.300 -0.743 0.000 1.053 366 I CB 2.516 39.715 38.000 -1.335 0.000 1.241 366 I HN 0.764 nan 8.210 nan 0.000 0.421 367 S N 5.080 120.619 115.700 -0.268 0.000 2.532 367 S HA 0.945 5.415 4.470 -0.001 0.000 0.301 367 S C -0.925 173.587 174.600 -0.147 0.000 1.083 367 S CA -0.539 57.567 58.200 -0.156 0.000 1.025 367 S CB 1.813 64.947 63.200 -0.110 0.000 1.056 367 S HN 0.776 nan 8.310 nan 0.000 0.494 368 A N 2.040 124.797 122.820 -0.104 0.000 2.520 368 A HA 0.698 5.018 4.320 -0.001 0.000 0.298 368 A C -1.174 176.359 177.584 -0.085 0.000 1.051 368 A CA -0.661 51.316 52.037 -0.099 0.000 0.690 368 A CB 1.390 20.335 19.000 -0.091 0.000 1.281 368 A HN 0.734 nan 8.150 nan 0.000 0.402 369 E N 2.263 122.404 120.200 -0.097 0.000 2.165 369 E HA 0.596 4.945 4.350 -0.001 0.000 0.266 369 E C -1.391 175.131 176.600 -0.131 0.000 0.889 369 E CA -0.479 55.865 56.400 -0.093 0.000 0.756 369 E CB 0.881 30.534 29.700 -0.080 0.000 1.131 369 E HN 0.571 nan 8.360 nan 0.000 0.411 370 I N 4.129 124.619 120.570 -0.133 0.000 2.312 370 I HA 0.196 4.365 4.170 -0.001 0.000 0.290 370 I C -0.027 175.992 176.117 -0.164 0.000 1.008 370 I CA -0.509 60.677 61.300 -0.190 0.000 1.226 370 I CB 1.342 39.221 38.000 -0.201 0.000 1.371 370 I HN 0.449 nan 8.210 nan 0.000 0.468 371 E N 7.071 127.166 120.200 -0.175 0.000 2.194 371 E HA 0.418 4.768 4.350 -0.001 0.000 0.284 371 E C -0.999 175.520 176.600 -0.134 0.000 1.035 371 E CA -0.395 55.926 56.400 -0.130 0.000 0.836 371 E CB 1.186 30.820 29.700 -0.110 0.000 1.070 371 E HN 0.447 nan 8.360 nan 0.000 0.401 372 L N 4.235 125.390 121.223 -0.113 0.000 2.317 372 L HA 0.417 4.757 4.340 -0.001 0.000 0.281 372 L C -0.067 176.755 176.870 -0.080 0.000 1.024 372 L CA -0.756 54.017 54.840 -0.112 0.000 0.810 372 L CB 0.814 42.804 42.059 -0.116 0.000 1.240 372 L HN 0.345 nan 8.230 nan 0.000 0.427 373 L N 2.907 124.085 121.223 -0.075 0.000 2.466 373 L HA 0.363 4.702 4.340 -0.001 0.000 0.257 373 L C -1.971 174.871 176.870 -0.047 0.000 1.189 373 L CA -1.698 53.110 54.840 -0.053 0.000 0.813 373 L CB 0.426 42.457 42.059 -0.046 0.000 1.118 373 L HN 0.340 nan 8.230 nan 0.000 0.471 374 P HA 0.146 nan 4.420 nan 0.000 0.269 374 P C -0.678 176.607 177.300 -0.023 0.000 1.209 374 P CA -0.047 63.038 63.100 -0.025 0.000 0.776 374 P CB 0.950 32.639 31.700 -0.018 0.000 0.876 375 T N 0.557 115.100 114.554 -0.018 0.000 2.792 375 T HA 0.260 4.610 4.350 -0.001 0.000 0.303 375 T C -0.926 173.774 174.700 -0.001 0.000 1.310 375 T CA -0.841 61.252 62.100 -0.012 0.000 1.007 375 T CB 0.640 69.496 68.868 -0.020 0.000 1.335 375 T HN 0.351 nan 8.240 nan 0.000 0.504 376 N N 1.196 119.899 118.700 0.006 0.000 2.423 376 N HA 0.035 4.774 4.740 -0.001 0.000 0.275 376 N C 0.850 176.370 175.510 0.016 0.000 1.283 376 N CA 0.051 53.108 53.050 0.011 0.000 0.932 376 N CB 0.547 39.042 38.487 0.014 0.000 1.185 376 N HN 0.547 nan 8.380 nan 0.000 0.483 377 D N 3.274 123.682 120.400 0.013 0.000 2.160 377 D HA -0.331 4.308 4.640 -0.001 0.000 0.189 377 D C 1.174 177.488 176.300 0.023 0.000 1.003 377 D CA 1.751 55.761 54.000 0.016 0.000 0.846 377 D CB -0.008 40.799 40.800 0.012 0.000 0.949 377 D HN 0.504 nan 8.370 nan 0.000 0.446 378 K N 0.586 120.999 120.400 0.021 0.000 2.015 378 K HA -0.141 4.179 4.320 -0.001 0.000 0.216 378 K C 0.486 177.105 176.600 0.032 0.000 1.052 378 K CA 1.276 57.577 56.287 0.023 0.000 0.937 378 K CB -0.279 32.233 32.500 0.019 0.000 0.719 378 K HN 0.201 nan 8.250 nan 0.000 0.446 379 K N 2.640 123.062 120.400 0.037 0.000 2.278 379 K HA 0.081 4.401 4.320 -0.001 0.000 0.289 379 K C -0.263 176.381 176.600 0.073 0.000 1.080 379 K CA 0.107 56.424 56.287 0.050 0.000 0.934 379 K CB 0.667 33.197 32.500 0.050 0.000 1.093 379 K HN 0.093 nan 8.250 nan 0.000 0.459 380 K N 1.211 121.658 120.400 0.078 0.000 2.136 380 K HA 0.072 4.392 4.320 -0.001 0.000 0.237 380 K C -0.253 176.463 176.600 0.193 0.000 1.048 380 K CA -0.425 55.931 56.287 0.115 0.000 0.880 380 K CB 0.375 32.925 32.500 0.084 0.000 1.105 380 K HN 0.411 nan 8.250 nan 0.000 0.507 381 W N 0.638 121.942 121.300 0.007 0.000 2.361 381 W HA 0.374 5.033 4.660 -0.000 0.000 0.309 381 W C -0.900 175.625 176.519 0.010 0.000 1.122 381 W CA -0.857 56.494 57.345 0.010 0.000 1.208 381 W CB 0.640 30.107 29.460 0.010 0.000 1.246 381 W HN 0.490 nan 8.180 nan 0.000 0.490 382 A N 7.452 130.120 122.820 -0.253 0.000 2.650 382 A HA 0.402 4.722 4.320 -0.001 0.000 0.320 382 A C 0.151 177.241 177.584 -0.824 0.000 1.466 382 A CA -0.688 51.123 52.037 -0.377 0.000 1.099 382 A CB -0.284 18.618 19.000 -0.163 0.000 1.136 382 A HN 0.639 nan 8.150 nan 0.000 0.532 383 R N 3.035 122.914 120.500 -1.034 0.000 2.457 383 R HA 0.185 4.525 4.340 -0.001 0.000 0.335 383 R C -2.369 173.588 176.300 -0.571 0.000 1.003 383 R CA -1.053 54.304 56.100 -1.238 0.000 1.003 383 R CB -0.371 29.383 30.300 -0.911 0.000 0.950 383 R HN 0.436 nan 8.270 nan 0.000 0.428 384 P HA 0.091 nan 4.420 nan 0.000 0.270 384 P C -2.355 174.883 177.300 -0.103 0.000 1.223 384 P CA -1.271 61.732 63.100 -0.162 0.000 0.785 384 P CB -0.030 31.642 31.700 -0.047 0.000 0.923 385 P HA 0.179 nan 4.420 nan 0.000 0.274 385 P C -0.125 177.191 177.300 0.028 0.000 1.237 385 P CA 0.104 63.194 63.100 -0.017 0.000 0.793 385 P CB 0.515 32.209 31.700 -0.009 0.000 0.977 386 I N 1.091 121.690 120.570 0.049 0.000 2.474 386 I HA 0.136 4.306 4.170 -0.001 0.000 0.287 386 I C 0.934 177.108 176.117 0.095 0.000 1.048 386 I CA 0.202 61.555 61.300 0.088 0.000 1.383 386 I CB 0.807 38.871 38.000 0.106 0.000 1.412 386 I HN 0.421 nan 8.210 nan 0.000 0.531 387 S N 6.878 122.638 115.700 0.101 0.000 2.568 387 S HA 0.782 5.252 4.470 -0.001 0.000 0.293 387 S C -0.703 173.963 174.600 0.111 0.000 1.089 387 S CA -0.998 57.270 58.200 0.113 0.000 0.945 387 S CB 2.539 65.788 63.200 0.081 0.000 1.077 387 S HN 0.525 nan 8.310 nan 0.000 0.485 388 M N 2.007 121.697 119.600 0.151 0.000 2.716 388 M HA 0.536 5.015 4.480 -0.001 0.000 0.307 388 M C -1.220 175.046 176.300 -0.056 0.000 1.223 388 M CA -0.754 54.579 55.300 0.055 0.000 0.871 388 M CB 2.133 34.791 32.600 0.097 0.000 1.739 388 M HN 0.683 nan 8.290 nan 0.000 0.475 389 N N 1.755 120.370 118.700 -0.142 0.000 2.249 389 N HA 0.771 5.511 4.740 -0.001 0.000 0.296 389 N C -1.622 173.733 175.510 -0.258 0.000 1.051 389 N CA -0.186 52.696 53.050 -0.280 0.000 0.815 389 N CB 2.332 40.700 38.487 -0.199 0.000 1.487 389 N HN 0.609 nan 8.380 nan 0.000 0.475 390 F N -1.433 118.374 119.950 -0.238 0.000 2.773 390 F HA 0.559 5.086 4.527 -0.001 0.000 0.314 390 F C -0.945 174.763 175.800 -0.153 0.000 1.160 390 F CA -1.075 56.803 58.000 -0.205 0.000 0.920 390 F CB 1.673 40.561 39.000 -0.187 0.000 1.323 390 F HN 0.245 nan 8.300 nan 0.000 0.457 391 E N 1.807 122.110 120.200 0.171 0.000 2.263 391 E HA 0.628 4.978 4.350 -0.001 0.000 0.268 391 E C -1.879 174.766 176.600 0.075 0.000 0.884 391 E CA -0.955 55.473 56.400 0.048 0.000 0.766 391 E CB 2.626 32.295 29.700 -0.051 0.000 1.196 391 E HN 0.928 nan 8.360 nan 0.000 0.416 392 V N 1.469 121.343 119.914 -0.066 0.000 2.919 392 V HA 0.660 4.779 4.120 -0.001 0.000 0.316 392 V C -2.410 173.493 176.094 -0.320 0.000 1.077 392 V CA -2.152 59.946 62.300 -0.337 0.000 0.977 392 V CB 1.566 32.875 31.823 -0.858 0.000 1.039 392 V HN 0.627 nan 8.190 nan 0.000 0.441 393 P HA 0.285 nan 4.420 nan 0.000 0.249 393 P C -0.652 176.709 177.300 0.102 0.000 1.544 393 P CA 0.166 63.263 63.100 -0.005 0.000 0.932 393 P CB -0.728 31.018 31.700 0.077 0.000 1.524 394 F N -2.700 117.213 119.950 -0.062 0.000 2.664 394 F HA 0.837 5.364 4.527 -0.001 0.000 0.317 394 F C -0.998 174.756 175.800 -0.076 0.000 1.108 394 F CA -2.324 55.584 58.000 -0.154 0.000 0.957 394 F CB 0.606 39.467 39.000 -0.233 0.000 1.365 394 F HN -0.236 nan 8.300 nan 0.000 0.475 395 A N 1.787 124.639 122.820 0.053 0.000 2.279 395 A HA 0.577 4.897 4.320 -0.001 0.000 0.306 395 A C -2.164 175.542 177.584 0.202 0.000 1.300 395 A CA -1.598 50.506 52.037 0.112 0.000 0.925 395 A CB -0.001 19.120 19.000 0.202 0.000 1.152 395 A HN 0.641 nan 8.150 nan 0.000 0.544 396 P HA -0.194 nan 4.420 nan 0.000 0.220 396 P C 1.622 179.043 177.300 0.200 0.000 1.144 396 P CA 1.910 65.142 63.100 0.220 0.000 0.800 396 P CB 0.219 31.994 31.700 0.125 0.000 0.772 397 S N -2.106 113.701 115.700 0.177 0.000 2.453 397 S HA 0.104 4.574 4.470 -0.001 0.000 0.231 397 S C 1.818 176.489 174.600 0.120 0.000 1.005 397 S CA 0.919 59.217 58.200 0.164 0.000 0.949 397 S CB -1.212 62.122 63.200 0.223 0.000 0.774 397 S HN 0.282 nan 8.310 nan 0.000 0.510 398 G N 0.815 109.683 108.800 0.112 0.000 2.176 398 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.232 398 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.232 398 G C -0.024 174.888 174.900 0.021 0.000 0.986 398 G CA 0.053 45.183 45.100 0.050 0.000 0.643 398 G HN 0.704 nan 8.290 nan 0.000 0.522 399 L N 0.777 122.033 121.223 0.055 0.000 2.506 399 L HA 0.502 4.842 4.340 -0.001 0.000 0.281 399 L C -0.073 176.840 176.870 0.071 0.000 1.228 399 L CA 0.251 55.117 54.840 0.044 0.000 0.850 399 L CB 0.304 42.396 42.059 0.054 0.000 1.110 399 L HN 0.086 nan 8.230 nan 0.000 0.496 400 K N 4.413 124.856 120.400 0.071 0.000 2.501 400 K HA 0.354 4.674 4.320 -0.001 0.000 0.252 400 K C -1.434 175.231 176.600 0.108 0.000 0.934 400 K CA -0.728 55.641 56.287 0.135 0.000 0.797 400 K CB 2.192 34.711 32.500 0.031 0.000 1.270 400 K HN 0.360 nan 8.250 nan 0.000 0.431 401 V N 4.466 124.516 119.914 0.227 0.000 2.455 401 V HA 0.159 4.278 4.120 -0.001 0.000 0.273 401 V C 1.365 177.449 176.094 -0.016 0.000 1.045 401 V CA -0.277 62.051 62.300 0.047 0.000 0.976 401 V CB 0.830 32.760 31.823 0.178 0.000 0.993 401 V HN 0.601 nan 8.190 nan 0.000 0.475 402 R N 3.631 124.019 120.500 -0.187 0.000 2.064 402 R HA 0.173 4.513 4.340 -0.001 0.000 0.221 402 R C 0.134 176.447 176.300 0.022 0.000 1.136 402 R CA 1.089 57.135 56.100 -0.089 0.000 0.980 402 R CB -0.056 30.172 30.300 -0.119 0.000 0.876 402 R HN 0.806 nan 8.270 nan 0.000 0.437 403 Y N -2.826 117.464 120.300 -0.017 0.000 2.689 403 Y HA 0.660 5.210 4.550 -0.001 0.000 0.333 403 Y C -1.381 174.580 175.900 0.103 0.000 1.208 403 Y CA -1.818 56.301 58.100 0.031 0.000 1.055 403 Y CB 1.090 39.566 38.460 0.027 0.000 1.304 403 Y HN -0.176 nan 8.280 nan 0.000 0.455 404 L N 2.360 123.803 121.223 0.367 0.000 2.549 404 L HA 0.491 4.831 4.340 -0.001 0.000 0.260 404 L C -1.536 175.468 176.870 0.222 0.000 1.109 404 L CA -0.589 54.458 54.840 0.344 0.000 0.900 404 L CB 1.168 43.412 42.059 0.307 0.000 1.119 404 L HN 0.683 nan 8.230 nan 0.000 0.471 405 K N 2.509 123.066 120.400 0.261 0.000 2.339 405 K HA 0.566 4.885 4.320 -0.001 0.000 0.286 405 K C -0.743 175.731 176.600 -0.209 0.000 1.050 405 K CA -0.267 56.002 56.287 -0.030 0.000 0.956 405 K CB 1.297 33.824 32.500 0.045 0.000 0.990 405 K HN 0.303 nan 8.250 nan 0.000 0.475 406 V N 4.701 124.365 119.914 -0.416 0.000 2.513 406 V HA 0.484 4.603 4.120 -0.001 0.000 0.299 406 V C -0.785 174.905 176.094 -0.674 0.000 1.035 406 V CA -0.829 61.282 62.300 -0.316 0.000 0.889 406 V CB 0.677 32.472 31.823 -0.046 0.000 0.988 406 V HN 0.515 nan 8.190 nan 0.000 0.440 407 F N 2.411 122.324 119.950 -0.061 0.000 2.557 407 F HA 0.641 5.168 4.527 -0.000 0.000 0.316 407 F C -0.185 175.520 175.800 -0.159 0.000 1.141 407 F CA -0.652 57.277 58.000 -0.118 0.000 0.922 407 F CB 2.129 41.074 39.000 -0.091 0.000 1.194 407 F HN 0.525 nan 8.300 nan 0.000 0.443 408 E N 5.343 125.473 120.200 -0.117 0.000 2.255 408 E HA 0.433 4.783 4.350 -0.001 0.000 0.256 408 E C -2.276 174.251 176.600 -0.123 0.000 0.887 408 E CA -1.978 54.322 56.400 -0.166 0.000 0.782 408 E CB 1.776 31.273 29.700 -0.338 0.000 1.214 408 E HN 0.214 nan 8.360 nan 0.000 0.417 409 P HA -0.104 nan 4.420 nan 0.000 0.215 409 P C 0.530 177.806 177.300 -0.040 0.000 1.157 409 P CA 1.035 64.114 63.100 -0.036 0.000 0.859 409 P CB 0.450 32.135 31.700 -0.025 0.000 0.786 410 K N -0.094 120.287 120.400 -0.031 0.000 1.963 410 K HA -0.015 4.305 4.320 -0.001 0.000 0.216 410 K C 1.303 177.895 176.600 -0.015 0.000 1.045 410 K CA 0.663 56.941 56.287 -0.016 0.000 0.954 410 K CB -0.948 31.551 32.500 -0.001 0.000 0.732 410 K HN 0.121 nan 8.250 nan 0.000 0.442 411 L N 2.893 124.110 121.223 -0.010 0.000 2.499 411 L HA -0.048 4.292 4.340 -0.001 0.000 0.281 411 L C 0.850 177.713 176.870 -0.013 0.000 1.234 411 L CA -0.382 54.474 54.840 0.028 0.000 0.839 411 L CB -0.067 42.072 42.059 0.134 0.000 1.104 411 L HN 0.384 nan 8.230 nan 0.000 0.500 412 N N 1.833 120.570 118.700 0.062 0.000 2.623 412 N HA -0.008 4.732 4.740 -0.001 0.000 0.263 412 N C -0.902 174.683 175.510 0.125 0.000 1.218 412 N CA -0.321 52.763 53.050 0.058 0.000 0.949 412 N CB -0.359 38.161 38.487 0.056 0.000 1.270 412 N HN 0.576 nan 8.380 nan 0.000 0.507 413 Y N -1.322 118.992 120.300 0.025 0.000 2.446 413 Y HA 0.725 5.275 4.550 -0.000 0.000 0.345 413 Y C -0.157 175.747 175.900 0.007 0.000 0.984 413 Y CA -1.507 56.605 58.100 0.019 0.000 1.058 413 Y CB 0.985 39.462 38.460 0.028 0.000 1.220 413 Y HN 0.088 nan 8.280 nan 0.000 0.455 414 S N 0.936 116.677 115.700 0.068 0.000 2.704 414 S HA 0.234 4.704 4.470 -0.001 0.000 0.305 414 S C 0.425 175.039 174.600 0.023 0.000 1.107 414 S CA -0.091 58.080 58.200 -0.049 0.000 0.993 414 S CB 1.609 64.781 63.200 -0.046 0.000 1.110 414 S HN 0.912 nan 8.310 nan 0.000 0.534 415 D N 0.095 120.426 120.400 -0.116 0.000 2.191 415 D HA -0.262 4.377 4.640 -0.001 0.000 0.195 415 D C 1.320 177.694 176.300 0.124 0.000 1.003 415 D CA 1.991 55.934 54.000 -0.094 0.000 0.867 415 D CB -0.365 40.251 40.800 -0.307 0.000 0.926 415 D HN 0.774 nan 8.370 nan 0.000 0.450 416 H N -1.204 117.829 119.070 -0.061 0.000 2.547 416 H HA 0.027 4.582 4.556 -0.001 0.000 0.266 416 H C 0.668 175.982 175.328 -0.023 0.000 0.988 416 H CA 0.280 56.300 56.048 -0.047 0.000 1.147 416 H CB 0.425 30.162 29.762 -0.042 0.000 1.365 416 H HN 0.251 nan 8.280 nan 0.000 0.589 417 D N 0.620 121.099 120.400 0.132 0.000 2.327 417 D HA -0.003 4.637 4.640 -0.001 0.000 0.205 417 D C 0.686 177.002 176.300 0.027 0.000 0.989 417 D CA 0.242 54.295 54.000 0.089 0.000 0.873 417 D CB 0.627 41.513 40.800 0.143 0.000 0.955 417 D HN 0.043 nan 8.370 nan 0.000 0.515 418 V N 2.217 122.153 119.914 0.038 0.000 2.637 418 V HA 0.050 4.170 4.120 -0.001 0.000 0.296 418 V C 0.710 176.740 176.094 -0.107 0.000 1.046 418 V CA -0.125 62.159 62.300 -0.027 0.000 1.066 418 V CB 1.079 32.909 31.823 0.011 0.000 0.968 418 V HN -0.047 nan 8.190 nan 0.000 0.483 419 I N 5.390 125.873 120.570 -0.144 0.000 2.304 419 I HA 0.341 4.511 4.170 -0.001 0.000 0.291 419 I C 0.213 176.103 176.117 -0.379 0.000 1.018 419 I CA -0.035 61.105 61.300 -0.267 0.000 1.260 419 I CB 0.623 38.521 38.000 -0.170 0.000 1.390 419 I HN 0.588 nan 8.210 nan 0.000 0.475 420 K N 5.800 125.898 120.400 -0.503 0.000 2.244 420 K HA 0.570 4.890 4.320 -0.001 0.000 0.260 420 K C -1.672 174.585 176.600 -0.571 0.000 0.951 420 K CA -0.558 55.478 56.287 -0.417 0.000 0.826 420 K CB 1.713 34.089 32.500 -0.207 0.000 1.108 420 K HN 0.330 nan 8.250 nan 0.000 0.433 421 W N 1.433 122.594 121.300 -0.232 0.000 2.915 421 W HA 0.565 5.225 4.660 -0.000 0.000 0.337 421 W C -0.894 175.598 176.519 -0.045 0.000 1.102 421 W CA -0.802 56.466 57.345 -0.128 0.000 1.224 421 W CB 1.370 30.754 29.460 -0.126 0.000 1.416 421 W HN 0.096 nan 8.180 nan 0.000 0.503 422 V N 2.964 123.011 119.914 0.223 0.000 2.823 422 V HA 0.730 4.850 4.120 -0.001 0.000 0.312 422 V C -0.385 175.708 176.094 -0.003 0.000 1.072 422 V CA -1.339 60.987 62.300 0.043 0.000 0.937 422 V CB 2.164 33.956 31.823 -0.050 0.000 1.013 422 V HN 0.612 nan 8.190 nan 0.000 0.430 423 R N 2.368 122.764 120.500 -0.174 0.000 2.668 423 R HA 0.691 5.031 4.340 -0.001 0.000 0.272 423 R C -2.313 173.812 176.300 -0.291 0.000 1.019 423 R CA -0.846 55.189 56.100 -0.108 0.000 0.894 423 R CB 1.706 32.012 30.300 0.009 0.000 1.228 423 R HN 0.513 nan 8.270 nan 0.000 0.460 424 Y N 1.873 122.209 120.300 0.060 0.000 2.376 424 Y HA 0.537 5.087 4.550 -0.001 0.000 0.340 424 Y C -0.240 175.645 175.900 -0.024 0.000 0.965 424 Y CA -0.935 57.186 58.100 0.034 0.000 1.078 424 Y CB 2.281 40.781 38.460 0.066 0.000 1.193 424 Y HN 0.425 nan 8.280 nan 0.000 0.452 425 I N 3.200 123.815 120.570 0.076 0.000 2.495 425 I HA 0.442 4.611 4.170 -0.001 0.000 0.277 425 I C 0.235 176.314 176.117 -0.064 0.000 1.045 425 I CA -0.307 60.981 61.300 -0.020 0.000 1.135 425 I CB 1.347 39.322 38.000 -0.041 0.000 1.241 425 I HN 0.792 nan 8.210 nan 0.000 0.469 426 G N 5.873 114.587 108.800 -0.144 0.000 2.356 426 G HA2 0.750 4.710 3.960 -0.001 0.000 0.322 426 G HA3 0.750 4.710 3.960 -0.001 0.000 0.322 426 G C -0.627 174.177 174.900 -0.159 0.000 1.125 426 G CA -0.551 44.443 45.100 -0.176 0.000 0.885 426 G HN 0.638 nan 8.290 nan 0.000 0.467 427 R N 0.254 120.646 120.500 -0.179 0.000 2.808 427 R HA 0.688 5.028 4.340 -0.001 0.000 0.272 427 R C -0.207 175.799 176.300 -0.488 0.000 0.995 427 R CA -0.699 55.205 56.100 -0.326 0.000 0.917 427 R CB 1.325 31.468 30.300 -0.261 0.000 1.217 427 R HN 0.515 nan 8.270 nan 0.000 0.471 428 S N 0.148 115.258 115.700 -0.982 0.000 2.576 428 S HA 0.461 4.931 4.470 -0.001 0.000 0.276 428 S C 0.468 174.844 174.600 -0.373 0.000 1.339 428 S CA -0.165 57.533 58.200 -0.836 0.000 1.039 428 S CB 1.516 63.975 63.200 -1.234 0.000 0.902 428 S HN 0.832 nan 8.310 nan 0.000 0.516 429 G N 0.782 109.472 108.800 -0.185 0.000 3.345 429 G HA2 0.491 4.451 3.960 -0.001 0.000 0.202 429 G HA3 0.491 4.451 3.960 -0.001 0.000 0.202 429 G C -0.447 174.422 174.900 -0.052 0.000 1.740 429 G CA -0.945 44.088 45.100 -0.113 0.000 0.806 429 G HN 0.688 nan 8.290 nan 0.000 0.718 430 I N 0.681 121.243 120.570 -0.015 0.000 2.337 430 I HA 0.272 4.442 4.170 -0.001 0.000 0.291 430 I C -1.321 174.855 176.117 0.098 0.000 1.046 430 I CA -0.103 61.211 61.300 0.024 0.000 1.324 430 I CB 0.907 38.913 38.000 0.011 0.000 1.409 430 I HN 0.320 nan 8.210 nan 0.000 0.494 431 Y N 6.386 126.672 120.300 -0.023 0.000 2.628 431 Y HA 0.382 4.931 4.550 -0.001 0.000 0.354 431 Y C -0.377 175.551 175.900 0.047 0.000 1.061 431 Y CA -0.529 57.593 58.100 0.036 0.000 1.251 431 Y CB 0.679 39.195 38.460 0.093 0.000 1.098 431 Y HN 0.526 nan 8.280 nan 0.000 0.626 432 E N 1.695 121.895 120.200 -0.001 0.000 2.202 432 E HA 0.505 4.855 4.350 -0.001 0.000 0.272 432 E C -0.836 175.743 176.600 -0.034 0.000 0.951 432 E CA -0.854 55.552 56.400 0.010 0.000 0.813 432 E CB 1.793 31.495 29.700 0.004 0.000 1.151 432 E HN 0.288 nan 8.360 nan 0.000 0.398 433 T N 3.020 117.581 114.554 0.011 0.000 2.833 433 T HA 0.277 4.627 4.350 -0.001 0.000 0.297 433 T C -0.422 174.280 174.700 0.003 0.000 1.015 433 T CA -0.797 61.305 62.100 0.005 0.000 0.963 433 T CB 0.511 69.402 68.868 0.040 0.000 0.955 433 T HN 0.194 nan 8.240 nan 0.000 0.449 434 R N 2.006 122.496 120.500 -0.016 0.000 2.401 434 R HA 0.353 4.693 4.340 -0.001 0.000 0.299 434 R C 0.348 176.633 176.300 -0.024 0.000 1.064 434 R CA -0.268 55.814 56.100 -0.029 0.000 1.000 434 R CB 0.029 30.306 30.300 -0.038 0.000 0.973 434 R HN 0.727 nan 8.270 nan 0.000 0.438 435 C N 0.000 119.277 119.300 -0.039 0.000 2.653 435 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 435 C CA 0.000 59.001 59.018 -0.029 0.000 1.963 435 C CB 0.000 27.735 27.740 -0.009 0.000 2.134 435 C HN 0.000 nan 8.230 nan 0.000 0.568