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 1xlx_1_A DATA FIRST_RESID 163 DATA SEQUENCE EDHLAKELED LNKWGLNIFN VAGYSHNRPL TXIMYAIFQE 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 MIP 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 0.000 176.502 176.600 -0.163 0.000 1.382 163 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 163 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 164 D N 0.333 120.573 120.400 -0.267 0.000 2.194 164 D HA -0.033 4.582 4.640 -0.042 0.000 0.204 164 D C 1.418 177.482 176.300 -0.394 0.000 0.964 164 D CA 0.986 54.803 54.000 -0.305 0.000 0.846 164 D CB -0.083 40.499 40.800 -0.364 0.000 0.962 164 D HN 0.249 nan 8.370 nan 0.000 0.490 165 H N 0.200 119.028 119.070 -0.404 0.000 2.423 165 H HA -0.044 4.486 4.556 -0.043 0.000 0.297 165 H C 2.146 177.167 175.328 -0.512 0.000 1.075 165 H CA 0.406 56.051 56.048 -0.671 0.000 1.342 165 H CB -0.141 28.700 29.762 -1.536 0.000 1.395 165 H HN 0.124 nan 8.280 nan 0.000 0.530 166 L N 1.024 122.096 121.223 -0.252 0.000 2.027 166 L HA -0.037 4.278 4.340 -0.042 0.000 0.206 166 L C 2.546 179.434 176.870 0.029 0.000 1.074 166 L CA 1.829 56.687 54.840 0.029 0.000 0.745 166 L CB -0.926 41.172 42.059 0.064 0.000 0.898 166 L HN 0.151 nan 8.230 nan 0.000 0.433 167 A N -0.521 122.285 122.820 -0.023 0.000 1.902 167 A HA -0.275 4.020 4.320 -0.042 0.000 0.217 167 A C 2.457 180.043 177.584 0.003 0.000 1.181 167 A CA 2.013 54.047 52.037 -0.005 0.000 0.623 167 A CB -0.676 18.309 19.000 -0.026 0.000 0.818 167 A HN 0.518 nan 8.150 nan 0.000 0.443 168 K N -0.516 119.871 120.400 -0.021 0.000 2.063 168 K HA -0.245 4.049 4.320 -0.042 0.000 0.208 168 K C 2.012 178.643 176.600 0.050 0.000 1.048 168 K CA 1.889 58.180 56.287 0.007 0.000 0.928 168 K CB -0.138 32.363 32.500 0.002 0.000 0.713 168 K HN 0.373 nan 8.250 nan 0.000 0.442 169 E N 0.930 121.178 120.200 0.082 0.000 2.072 169 E HA -0.099 4.226 4.350 -0.042 0.000 0.191 169 E C 1.731 178.387 176.600 0.093 0.000 0.985 169 E CA 1.119 57.590 56.400 0.117 0.000 0.801 169 E CB -0.127 29.693 29.700 0.200 0.000 0.750 169 E HN 0.385 nan 8.360 nan 0.000 0.452 170 L N 0.533 121.806 121.223 0.083 0.000 2.622 170 L HA -0.009 4.305 4.340 -0.042 0.000 0.233 170 L C 1.851 178.762 176.870 0.069 0.000 1.156 170 L CA 0.527 55.413 54.840 0.077 0.000 0.866 170 L CB -0.280 41.824 42.059 0.074 0.000 0.980 170 L HN 0.152 nan 8.230 nan 0.000 0.448 171 E N 0.142 120.378 120.200 0.060 0.000 2.204 171 E HA -0.176 4.148 4.350 -0.042 0.000 0.194 171 E C 0.891 177.531 176.600 0.065 0.000 0.989 171 E CA 0.762 57.194 56.400 0.054 0.000 0.824 171 E CB 0.149 29.875 29.700 0.042 0.000 0.756 171 E HN 0.392 nan 8.360 nan 0.000 0.477 172 D N 0.183 120.627 120.400 0.072 0.000 2.336 172 D HA -0.035 4.580 4.640 -0.042 0.000 0.229 172 D C 1.463 177.823 176.300 0.100 0.000 1.061 172 D CA -0.004 54.044 54.000 0.081 0.000 0.875 172 D CB 0.156 41.002 40.800 0.076 0.000 0.904 172 D HN 0.078 nan 8.370 nan 0.000 0.525 173 L N 0.882 122.172 121.223 0.111 0.000 2.089 173 L HA -0.194 4.120 4.340 -0.042 0.000 0.213 173 L C 1.100 178.104 176.870 0.224 0.000 1.079 173 L CA 1.636 56.569 54.840 0.155 0.000 0.758 173 L CB -0.236 41.910 42.059 0.145 0.000 0.891 173 L HN -0.043 nan 8.230 nan 0.000 0.433 174 N N -0.555 118.249 118.700 0.174 0.000 2.322 174 N HA 0.056 4.770 4.740 -0.042 0.000 0.194 174 N C -0.369 175.191 175.510 0.084 0.000 1.126 174 N CA 0.309 53.424 53.050 0.108 0.000 0.845 174 N CB 0.150 38.689 38.487 0.086 0.000 0.976 174 N HN 0.384 nan 8.380 nan 0.000 0.475 175 K N -0.701 119.773 120.400 0.123 0.000 2.203 175 K HA 0.138 4.433 4.320 -0.042 0.000 0.251 175 K C 0.518 177.251 176.600 0.222 0.000 0.944 175 K CA -0.702 55.679 56.287 0.156 0.000 0.829 175 K CB 1.837 34.412 32.500 0.124 0.000 1.125 175 K HN 0.062 nan 8.250 nan 0.000 0.430 176 W N 2.068 123.375 121.300 0.013 0.000 2.374 176 W HA -0.108 4.505 4.660 -0.078 0.000 0.288 176 W C 1.212 177.744 176.519 0.022 0.000 1.218 176 W CA 1.711 59.061 57.345 0.008 0.000 1.245 176 W CB 0.249 29.700 29.460 -0.017 0.000 1.126 176 W HN 0.876 nan 8.180 nan 0.000 0.545 177 G N 1.020 109.932 108.800 0.187 0.000 2.708 177 G HA2 -0.127 3.808 3.960 -0.042 0.000 0.210 177 G HA3 -0.127 3.808 3.960 -0.042 0.000 0.210 177 G C 0.495 175.424 174.900 0.048 0.000 1.141 177 G CA -0.370 44.786 45.100 0.093 0.000 0.788 177 G HN 0.110 nan 8.290 nan 0.000 0.531 178 L N 0.976 122.221 121.223 0.037 0.000 2.593 178 L HA 0.060 4.374 4.340 -0.042 0.000 0.287 178 L C 0.005 176.885 176.870 0.016 0.000 1.243 178 L CA -0.082 54.777 54.840 0.031 0.000 0.890 178 L CB 0.514 42.591 42.059 0.029 0.000 1.134 178 L HN 0.045 nan 8.230 nan 0.000 0.502 179 N N 4.662 123.386 118.700 0.039 0.000 2.546 179 N HA 0.074 4.788 4.740 -0.042 0.000 0.238 179 N C 0.541 176.055 175.510 0.006 0.000 0.984 179 N CA -0.347 52.736 53.050 0.055 0.000 0.935 179 N CB 1.007 39.539 38.487 0.076 0.000 1.122 179 N HN 0.723 nan 8.380 nan 0.000 0.510 180 I N 3.806 124.323 120.570 -0.088 0.000 2.546 180 I HA -0.010 4.134 4.170 -0.042 0.000 0.255 180 I C 1.073 176.982 176.117 -0.347 0.000 1.163 180 I CA 0.984 62.155 61.300 -0.215 0.000 1.457 180 I CB -0.201 37.658 38.000 -0.235 0.000 1.092 180 I HN 0.443 nan 8.210 nan 0.000 0.434 181 F N 0.563 120.407 119.950 -0.177 0.000 2.102 181 F HA -0.209 4.296 4.527 -0.038 0.000 0.298 181 F C 2.328 177.974 175.800 -0.256 0.000 1.105 181 F CA 1.382 59.233 58.000 -0.249 0.000 1.239 181 F CB -1.279 37.534 39.000 -0.312 0.000 0.991 181 F HN 0.107 nan 8.300 nan 0.000 0.474 182 N N 0.546 119.209 118.700 -0.062 0.000 2.104 182 N HA -0.171 4.543 4.740 -0.042 0.000 0.190 182 N C 2.229 177.553 175.510 -0.310 0.000 1.024 182 N CA 1.610 54.506 53.050 -0.256 0.000 0.853 182 N CB -0.989 37.470 38.487 -0.047 0.000 1.008 182 N HN 0.332 nan 8.380 nan 0.000 0.424 183 V N 0.004 119.866 119.914 -0.086 0.000 2.427 183 V HA -0.038 4.056 4.120 -0.042 0.000 0.248 183 V C 2.051 178.104 176.094 -0.068 0.000 1.051 183 V CA 1.906 64.205 62.300 -0.002 0.000 1.048 183 V CB -0.874 30.971 31.823 0.037 0.000 0.666 183 V HN 0.242 nan 8.190 nan 0.000 0.456 184 A N 0.887 123.629 122.820 -0.130 0.000 1.908 184 A HA -0.001 4.293 4.320 -0.042 0.000 0.218 184 A C 2.436 179.930 177.584 -0.151 0.000 1.181 184 A CA 2.014 53.976 52.037 -0.125 0.000 0.627 184 A CB -1.623 17.293 19.000 -0.140 0.000 0.818 184 A HN 0.799 nan 8.150 nan 0.000 0.445 185 G N -1.884 106.756 108.800 -0.266 0.000 2.432 185 G HA2 -0.147 3.788 3.960 -0.042 0.000 0.219 185 G HA3 -0.147 3.788 3.960 -0.042 0.000 0.219 185 G C 1.102 175.829 174.900 -0.288 0.000 1.135 185 G CA 1.089 45.983 45.100 -0.344 0.000 0.767 185 G HN 0.573 nan 8.290 nan 0.000 0.550 186 Y N 0.748 121.007 120.300 -0.069 0.000 2.493 186 Y HA 0.283 4.808 4.550 -0.042 0.000 0.275 186 Y C 1.773 177.600 175.900 -0.121 0.000 1.183 186 Y CA -0.415 57.638 58.100 -0.079 0.000 1.258 186 Y CB 0.103 38.558 38.460 -0.009 0.000 1.108 186 Y HN 0.230 nan 8.280 nan 0.000 0.521 187 S N -2.057 113.627 115.700 -0.027 0.000 2.843 187 S HA 0.174 4.619 4.470 -0.042 0.000 0.249 187 S C -0.261 174.335 174.600 -0.007 0.000 1.047 187 S CA -0.366 57.818 58.200 -0.027 0.000 1.042 187 S CB -0.610 62.602 63.200 0.021 0.000 0.936 187 S HN 0.459 nan 8.310 nan 0.000 0.531 188 H N 1.473 120.553 119.070 0.015 0.000 2.862 188 H HA -0.164 4.366 4.556 -0.043 0.000 0.290 188 H C 0.106 175.422 175.328 -0.019 0.000 1.211 188 H CA 0.945 56.992 56.048 -0.002 0.000 1.140 188 H CB -2.161 27.599 29.762 -0.004 0.000 1.341 188 H HN 0.761 nan 8.280 nan 0.000 0.392 189 N N -0.459 118.258 118.700 0.028 0.000 2.756 189 N HA -0.183 4.531 4.740 -0.042 0.000 0.248 189 N C -0.174 175.332 175.510 -0.006 0.000 1.062 189 N CA 1.013 54.061 53.050 -0.003 0.000 0.696 189 N CB -0.327 38.161 38.487 0.002 0.000 0.946 189 N HN 0.502 nan 8.380 nan 0.000 0.548 190 R N -0.372 120.125 120.500 -0.005 0.000 2.881 190 R HA 0.157 4.472 4.340 -0.042 0.000 0.331 190 R C -1.728 174.551 176.300 -0.036 0.000 1.207 190 R CA -1.284 54.805 56.100 -0.020 0.000 1.265 190 R CB 0.785 31.085 30.300 -0.001 0.000 1.351 190 R HN 0.202 nan 8.270 nan 0.000 0.613 191 P HA -0.232 nan 4.420 nan 0.000 0.216 191 P C 1.293 178.554 177.300 -0.066 0.000 1.154 191 P CA 1.012 64.067 63.100 -0.075 0.000 0.865 191 P CB 0.381 32.006 31.700 -0.124 0.000 0.789 192 L N -0.706 120.456 121.223 -0.100 0.000 2.056 192 L HA 0.003 4.318 4.340 -0.042 0.000 0.207 192 L C 1.156 178.001 176.870 -0.042 0.000 1.078 192 L CA 1.698 56.476 54.840 -0.104 0.000 0.749 192 L CB -1.622 40.324 42.059 -0.188 0.000 0.901 192 L HN -0.095 nan 8.230 nan 0.000 0.433 196 M N -0.224 119.480 119.600 0.172 0.000 2.117 196 M HA -0.142 4.313 4.480 -0.042 0.000 0.262 196 M C 2.218 178.745 176.300 0.377 0.000 1.065 196 M CA 2.044 57.509 55.300 0.274 0.000 1.114 196 M CB -1.217 31.499 32.600 0.192 0.000 1.361 196 M HN 0.416 nan 8.290 nan 0.000 0.408 197 Y N 1.015 121.474 120.300 0.265 0.000 2.181 197 Y HA -0.157 4.367 4.550 -0.045 0.000 0.288 197 Y C 2.420 178.374 175.900 0.091 0.000 1.146 197 Y CA 1.951 60.162 58.100 0.185 0.000 1.164 197 Y CB -0.422 38.145 38.460 0.179 0.000 0.982 197 Y HN 0.213 nan 8.280 nan 0.000 0.515 198 A N 0.124 123.020 122.820 0.127 0.000 1.902 198 A HA -0.160 4.135 4.320 -0.042 0.000 0.217 198 A C 2.292 179.837 177.584 -0.067 0.000 1.181 198 A CA 1.897 53.940 52.037 0.010 0.000 0.623 198 A CB -1.119 17.917 19.000 0.060 0.000 0.818 198 A HN 0.535 nan 8.150 nan 0.000 0.443 199 I N -1.908 118.634 120.570 -0.047 0.000 2.208 199 I HA -0.253 3.892 4.170 -0.042 0.000 0.245 199 I C 2.206 178.269 176.117 -0.090 0.000 1.097 199 I CA 1.386 62.565 61.300 -0.203 0.000 1.363 199 I CB -0.324 37.581 38.000 -0.158 0.000 1.051 199 I HN 0.283 nan 8.210 nan 0.000 0.413 200 F N 0.920 120.737 119.950 -0.222 0.000 2.259 200 F HA -0.147 4.350 4.527 -0.050 0.000 0.298 200 F C 2.598 178.217 175.800 -0.302 0.000 1.088 200 F CA 1.195 59.036 58.000 -0.265 0.000 1.358 200 F CB -0.484 38.239 39.000 -0.462 0.000 1.040 200 F HN 0.092 nan 8.300 nan 0.000 0.505 201 Q N -0.525 119.146 119.800 -0.216 0.000 2.096 201 Q HA -0.193 4.122 4.340 -0.042 0.000 0.197 201 Q C 2.044 177.960 176.000 -0.140 0.000 0.964 201 Q CA 1.381 57.041 55.803 -0.238 0.000 0.838 201 Q CB -0.282 28.265 28.738 -0.319 0.000 0.906 201 Q HN 0.220 nan 8.270 nan 0.000 0.444 202 E N 1.611 121.742 120.200 -0.115 0.000 2.085 202 E HA -0.181 4.143 4.350 -0.042 0.000 0.194 202 E C 1.426 177.998 176.600 -0.045 0.000 0.994 202 E CA 1.456 57.823 56.400 -0.056 0.000 0.801 202 E CB 0.069 29.751 29.700 -0.030 0.000 0.743 202 E HN 0.162 nan 8.360 nan 0.000 0.453 203 R N -0.154 120.292 120.500 -0.090 0.000 2.310 203 R HA 0.080 4.395 4.340 -0.042 0.000 0.202 203 R C 0.049 176.280 176.300 -0.113 0.000 0.933 203 R CA 0.706 56.754 56.100 -0.087 0.000 1.054 203 R CB 0.036 30.258 30.300 -0.130 0.000 0.985 203 R HN 0.193 nan 8.270 nan 0.000 0.489 204 D N -0.501 119.829 120.400 -0.116 0.000 3.012 204 D HA -0.186 4.428 4.640 -0.042 0.000 0.222 204 D C 0.645 176.871 176.300 -0.123 0.000 1.167 204 D CA 0.456 54.390 54.000 -0.110 0.000 0.854 204 D CB -0.900 39.842 40.800 -0.096 0.000 1.107 204 D HN 0.220 nan 8.370 nan 0.000 0.421 205 L N -0.365 120.768 121.223 -0.151 0.000 2.131 205 L HA -0.142 4.172 4.340 -0.042 0.000 0.210 205 L C 2.311 179.236 176.870 0.092 0.000 1.092 205 L CA 0.920 55.704 54.840 -0.092 0.000 0.759 205 L CB -0.289 41.488 42.059 -0.469 0.000 0.903 205 L HN 0.311 nan 8.230 nan 0.000 0.435 206 L N -0.717 120.535 121.223 0.049 0.000 2.056 206 L HA -0.180 4.134 4.340 -0.042 0.000 0.207 206 L C 2.611 179.504 176.870 0.038 0.000 1.078 206 L CA 1.246 56.124 54.840 0.063 0.000 0.749 206 L CB -0.557 41.479 42.059 -0.037 0.000 0.901 206 L HN 0.184 nan 8.230 nan 0.000 0.433 207 K N -0.105 120.282 120.400 -0.022 0.000 1.985 207 K HA -0.134 4.161 4.320 -0.042 0.000 0.210 207 K C 2.108 178.669 176.600 -0.065 0.000 1.047 207 K CA 1.932 58.198 56.287 -0.035 0.000 0.932 207 K CB -0.544 31.923 32.500 -0.054 0.000 0.716 207 K HN 0.201 nan 8.250 nan 0.000 0.439 208 T N 0.712 115.171 114.554 -0.158 0.000 2.721 208 T HA -0.155 4.169 4.350 -0.042 0.000 0.268 208 T C 1.014 175.457 174.700 -0.429 0.000 1.038 208 T CA 1.431 63.312 62.100 -0.365 0.000 1.145 208 T CB -0.148 68.354 68.868 -0.609 0.000 0.858 208 T HN 0.089 nan 8.240 nan 0.000 0.459 209 F N 0.671 120.638 119.950 0.027 0.000 2.698 209 F HA 0.382 4.883 4.527 -0.043 0.000 0.304 209 F C 0.583 176.423 175.800 0.065 0.000 1.108 209 F CA -0.923 57.111 58.000 0.058 0.000 1.263 209 F CB -0.027 39.033 39.000 0.100 0.000 1.013 209 F HN -0.067 nan 8.300 nan 0.000 0.532 210 R N 0.623 121.224 120.500 0.169 0.000 3.251 210 R HA -0.220 4.095 4.340 -0.042 0.000 0.249 210 R C -0.602 175.777 176.300 0.133 0.000 0.949 210 R CA 0.448 56.619 56.100 0.118 0.000 0.645 210 R CB -2.896 27.462 30.300 0.096 0.000 1.065 210 R HN 0.336 nan 8.270 nan 0.000 0.452 211 I N 1.022 121.681 120.570 0.148 0.000 2.297 211 I HA 0.060 4.205 4.170 -0.042 0.000 0.291 211 I C 1.231 177.407 176.117 0.097 0.000 1.033 211 I CA -0.365 61.013 61.300 0.130 0.000 1.253 211 I CB 1.567 39.667 38.000 0.167 0.000 1.396 211 I HN 0.211 nan 8.210 nan 0.000 0.476 212 S N 4.101 119.855 115.700 0.089 0.000 2.558 212 S HA -0.023 4.422 4.470 -0.042 0.000 0.291 212 S C 1.355 176.025 174.600 0.117 0.000 1.306 212 S CA -0.042 58.210 58.200 0.087 0.000 1.056 212 S CB 0.952 64.198 63.200 0.077 0.000 0.836 212 S HN 0.686 nan 8.310 nan 0.000 0.504 213 S N 2.996 118.768 115.700 0.121 0.000 2.356 213 S HA -0.098 4.347 4.470 -0.042 0.000 0.223 213 S C 1.263 175.966 174.600 0.173 0.000 1.032 213 S CA 1.645 59.956 58.200 0.185 0.000 1.005 213 S CB -0.604 62.706 63.200 0.183 0.000 0.867 213 S HN 0.864 nan 8.310 nan 0.000 0.449 214 D N 0.571 121.027 120.400 0.094 0.000 2.097 214 D HA -0.061 4.554 4.640 -0.042 0.000 0.195 214 D C 2.091 178.389 176.300 -0.003 0.000 0.989 214 D CA 1.284 55.304 54.000 0.034 0.000 0.827 214 D CB -0.857 39.958 40.800 0.025 0.000 0.966 214 D HN 0.282 nan 8.370 nan 0.000 0.456 215 T N 0.017 114.581 114.554 0.018 0.000 2.788 215 T HA -0.138 4.186 4.350 -0.042 0.000 0.268 215 T C 1.631 176.341 174.700 0.017 0.000 1.044 215 T CA 0.643 62.728 62.100 -0.025 0.000 1.139 215 T CB -0.361 68.520 68.868 0.021 0.000 0.867 215 T HN 0.138 nan 8.240 nan 0.000 0.454 216 F N 1.327 121.242 119.950 -0.058 0.000 2.163 216 F HA 0.009 4.508 4.527 -0.047 0.000 0.297 216 F C 1.910 177.694 175.800 -0.028 0.000 1.094 216 F CA 0.844 58.805 58.000 -0.064 0.000 1.290 216 F CB -0.158 38.815 39.000 -0.046 0.000 1.017 216 F HN 0.014 nan 8.300 nan 0.000 0.483 217 I N 0.274 120.916 120.570 0.120 0.000 2.179 217 I HA -0.258 3.887 4.170 -0.042 0.000 0.242 217 I C 2.287 178.326 176.117 -0.131 0.000 1.088 217 I CA 1.722 63.003 61.300 -0.030 0.000 1.357 217 I CB -1.848 36.118 38.000 -0.057 0.000 1.051 217 I HN 0.165 nan 8.210 nan 0.000 0.409 218 T N 0.313 114.788 114.554 -0.131 0.000 2.720 218 T HA -0.252 4.073 4.350 -0.042 0.000 0.268 218 T C 1.865 176.469 174.700 -0.160 0.000 1.037 218 T CA 1.513 63.513 62.100 -0.167 0.000 1.144 218 T CB -0.604 68.099 68.868 -0.275 0.000 0.864 218 T HN 0.350 nan 8.240 nan 0.000 0.444 219 Y N 1.205 121.342 120.300 -0.272 0.000 2.200 219 Y HA -0.124 4.398 4.550 -0.047 0.000 0.290 219 Y C 2.292 178.015 175.900 -0.295 0.000 1.137 219 Y CA 1.194 59.128 58.100 -0.276 0.000 1.163 219 Y CB -0.220 38.043 38.460 -0.329 0.000 0.988 219 Y HN 0.007 nan 8.280 nan 0.000 0.518 220 M N -0.340 119.096 119.600 -0.273 0.000 2.175 220 M HA -0.218 4.237 4.480 -0.042 0.000 0.264 220 M C 2.183 178.343 176.300 -0.233 0.000 1.063 220 M CA 1.552 56.670 55.300 -0.303 0.000 1.119 220 M CB -1.026 31.326 32.600 -0.413 0.000 1.377 220 M HN 0.458 nan 8.290 nan 0.000 0.415 221 M N -0.767 118.715 119.600 -0.197 0.000 2.086 221 M HA -0.174 4.280 4.480 -0.042 0.000 0.261 221 M C 2.035 178.259 176.300 -0.128 0.000 1.067 221 M CA 1.703 56.921 55.300 -0.136 0.000 1.116 221 M CB -0.784 31.746 32.600 -0.115 0.000 1.348 221 M HN 0.238 nan 8.290 nan 0.000 0.407 222 T N 1.293 115.746 114.554 -0.168 0.000 2.759 222 T HA -0.165 4.159 4.350 -0.042 0.000 0.269 222 T C 1.676 176.347 174.700 -0.048 0.000 1.042 222 T CA 1.208 63.244 62.100 -0.108 0.000 1.140 222 T CB -0.325 68.439 68.868 -0.172 0.000 0.864 222 T HN 0.247 nan 8.240 nan 0.000 0.455 223 L N 1.046 122.100 121.223 -0.282 0.000 2.056 223 L HA 0.023 4.338 4.340 -0.042 0.000 0.207 223 L C 2.487 179.387 176.870 0.051 0.000 1.078 223 L CA 1.851 56.545 54.840 -0.245 0.000 0.749 223 L CB -0.453 41.362 42.059 -0.407 0.000 0.901 223 L HN 0.220 nan 8.230 nan 0.000 0.433 224 E N -0.697 119.513 120.200 0.016 0.000 2.077 224 E HA -0.293 4.031 4.350 -0.042 0.000 0.193 224 E C 1.787 178.436 176.600 0.081 0.000 0.989 224 E CA 1.577 58.012 56.400 0.058 0.000 0.800 224 E CB -0.143 29.530 29.700 -0.045 0.000 0.746 224 E HN 0.542 nan 8.360 nan 0.000 0.452 225 D N -0.980 119.429 120.400 0.016 0.000 2.218 225 D HA -0.135 4.479 4.640 -0.042 0.000 0.204 225 D C 1.268 177.490 176.300 -0.130 0.000 0.976 225 D CA 0.952 54.920 54.000 -0.053 0.000 0.853 225 D CB -0.002 40.741 40.800 -0.095 0.000 0.939 225 D HN 0.330 nan 8.370 nan 0.000 0.481 226 H N -1.897 117.106 119.070 -0.113 0.000 2.529 226 H HA 0.094 4.624 4.556 -0.044 0.000 0.277 226 H C -0.115 175.077 175.328 -0.227 0.000 0.999 226 H CA 0.343 56.279 56.048 -0.186 0.000 1.256 226 H CB -0.030 29.617 29.762 -0.192 0.000 1.402 226 H HN 0.161 nan 8.280 nan 0.000 0.566 227 Y N 0.852 121.121 120.300 -0.052 0.000 2.336 227 Y HA 0.054 4.576 4.550 -0.048 0.000 0.331 227 Y C 0.717 176.569 175.900 -0.080 0.000 1.211 227 Y CA -0.116 57.979 58.100 -0.008 0.000 1.346 227 Y CB 0.493 38.957 38.460 0.008 0.000 1.271 227 Y HN 0.227 nan 8.280 nan 0.000 0.538 228 H N 1.556 120.749 119.070 0.205 0.000 2.604 228 H HA 0.092 4.620 4.556 -0.045 0.000 0.306 228 H C 0.792 176.192 175.328 0.121 0.000 1.075 228 H CA 0.224 56.349 56.048 0.129 0.000 1.357 228 H CB 1.477 31.312 29.762 0.121 0.000 1.426 228 H HN 0.791 nan 8.280 nan 0.000 0.470 229 S N 1.519 117.322 115.700 0.172 0.000 2.474 229 S HA -0.153 4.292 4.470 -0.042 0.000 0.235 229 S C 0.963 175.631 174.600 0.112 0.000 0.997 229 S CA 0.799 59.067 58.200 0.114 0.000 0.949 229 S CB -0.008 63.229 63.200 0.061 0.000 0.766 229 S HN 0.690 nan 8.310 nan 0.000 0.517 230 D N 0.977 121.459 120.400 0.136 0.000 2.358 230 D HA 0.147 4.761 4.640 -0.042 0.000 0.224 230 D C -0.100 176.261 176.300 0.101 0.000 1.123 230 D CA -0.251 53.809 54.000 0.099 0.000 0.833 230 D CB -0.056 40.795 40.800 0.084 0.000 0.946 230 D HN 0.267 nan 8.370 nan 0.000 0.505 231 V N 1.302 121.298 119.914 0.136 0.000 2.370 231 V HA 0.420 4.515 4.120 -0.042 0.000 0.279 231 V C 1.479 177.658 176.094 0.141 0.000 1.029 231 V CA -0.342 62.045 62.300 0.146 0.000 0.870 231 V CB 1.214 33.160 31.823 0.206 0.000 0.984 231 V HN 0.207 nan 8.190 nan 0.000 0.451 232 A N 4.382 127.279 122.820 0.129 0.000 1.883 232 A HA -0.214 4.080 4.320 -0.042 0.000 0.217 232 A C 1.803 179.478 177.584 0.152 0.000 1.186 232 A CA 2.269 54.376 52.037 0.117 0.000 0.624 232 A CB -0.402 18.654 19.000 0.094 0.000 0.822 232 A HN 0.942 nan 8.150 nan 0.000 0.444 233 Y N -1.511 118.787 120.300 -0.004 0.000 2.506 233 Y HA 0.196 4.698 4.550 -0.080 0.000 0.287 233 Y C 1.077 176.888 175.900 -0.148 0.000 1.147 233 Y CA 0.558 58.596 58.100 -0.104 0.000 1.241 233 Y CB 0.359 38.622 38.460 -0.329 0.000 1.279 233 Y HN 0.391 nan 8.280 nan 0.000 0.527 234 H N 1.711 120.852 119.070 0.118 0.000 2.794 234 H HA 0.178 4.706 4.556 -0.047 0.000 0.256 234 H C -0.572 174.868 175.328 0.188 0.000 1.637 234 H CA -0.277 55.787 56.048 0.026 0.000 1.222 234 H CB -0.859 28.662 29.762 -0.402 0.000 1.545 234 H HN 0.424 nan 8.280 nan 0.000 0.518 235 N N -1.489 117.333 118.700 0.203 0.000 2.725 235 N HA 0.059 4.773 4.740 -0.042 0.000 0.312 235 N C 1.246 176.717 175.510 -0.065 0.000 1.295 235 N CA -0.279 52.881 53.050 0.183 0.000 0.914 235 N CB 0.363 38.914 38.487 0.106 0.000 1.177 235 N HN 0.040 nan 8.380 nan 0.000 0.601 236 S N -1.240 114.356 115.700 -0.175 0.000 2.474 236 S HA -0.100 4.344 4.470 -0.042 0.000 0.235 236 S C 1.525 175.923 174.600 -0.336 0.000 0.997 236 S CA 0.294 58.214 58.200 -0.467 0.000 0.949 236 S CB -0.516 62.516 63.200 -0.279 0.000 0.766 236 S HN 0.450 nan 8.310 nan 0.000 0.517 237 L N 1.737 122.855 121.223 -0.175 0.000 2.056 237 L HA 0.007 4.322 4.340 -0.042 0.000 0.207 237 L C 2.491 179.339 176.870 -0.036 0.000 1.078 237 L CA 2.129 56.898 54.840 -0.118 0.000 0.749 237 L CB -1.052 40.944 42.059 -0.105 0.000 0.901 237 L HN 0.532 nan 8.230 nan 0.000 0.433 238 H N -0.623 118.338 119.070 -0.181 0.000 2.326 238 H HA -0.037 4.474 4.556 -0.076 0.000 0.301 238 H C 2.048 177.218 175.328 -0.262 0.000 1.081 238 H CA 1.715 57.533 56.048 -0.383 0.000 1.334 238 H CB -0.195 29.213 29.762 -0.590 0.000 1.385 238 H HN 0.323 nan 8.280 nan 0.000 0.504 239 A N 0.942 123.469 122.820 -0.489 0.000 1.940 239 A HA -0.107 4.188 4.320 -0.042 0.000 0.219 239 A C 2.614 180.014 177.584 -0.306 0.000 1.176 239 A CA 1.937 53.718 52.037 -0.426 0.000 0.631 239 A CB -1.360 17.193 19.000 -0.745 0.000 0.814 239 A HN 0.650 nan 8.150 nan 0.000 0.446 240 A N -0.222 122.424 122.820 -0.290 0.000 1.930 240 A HA -0.133 4.161 4.320 -0.042 0.000 0.217 240 A C 1.841 179.328 177.584 -0.162 0.000 1.175 240 A CA 2.027 53.955 52.037 -0.182 0.000 0.627 240 A CB -0.579 18.326 19.000 -0.158 0.000 0.815 240 A HN 0.551 nan 8.150 nan 0.000 0.443 241 D N -0.369 119.908 120.400 -0.206 0.000 2.097 241 D HA -0.120 4.494 4.640 -0.042 0.000 0.195 241 D C 1.777 177.924 176.300 -0.255 0.000 0.989 241 D CA 1.652 55.525 54.000 -0.211 0.000 0.827 241 D CB -0.128 40.521 40.800 -0.252 0.000 0.966 241 D HN 0.129 nan 8.370 nan 0.000 0.456 242 V N 0.661 120.376 119.914 -0.332 0.000 2.427 242 V HA -0.153 3.942 4.120 -0.042 0.000 0.248 242 V C 2.555 178.549 176.094 -0.168 0.000 1.051 242 V CA 1.676 63.797 62.300 -0.299 0.000 1.048 242 V CB -0.843 30.707 31.823 -0.455 0.000 0.666 242 V HN 0.347 nan 8.190 nan 0.000 0.456 243 A N -1.016 121.733 122.820 -0.119 0.000 1.969 243 A HA -0.244 4.051 4.320 -0.042 0.000 0.218 243 A C 2.249 179.864 177.584 0.051 0.000 1.169 243 A CA 1.791 53.821 52.037 -0.011 0.000 0.635 243 A CB -0.408 18.605 19.000 0.023 0.000 0.810 243 A HN 0.509 nan 8.150 nan 0.000 0.445 244 Q N 0.015 119.824 119.800 0.014 0.000 2.096 244 Q HA -0.079 4.235 4.340 -0.042 0.000 0.197 244 Q C 2.230 178.282 176.000 0.087 0.000 0.964 244 Q CA 1.678 57.532 55.803 0.085 0.000 0.838 244 Q CB -0.189 28.564 28.738 0.024 0.000 0.906 244 Q HN 0.582 nan 8.270 nan 0.000 0.444 245 S N 0.293 115.964 115.700 -0.050 0.000 2.370 245 S HA -0.124 4.320 4.470 -0.042 0.000 0.226 245 S C 1.979 176.688 174.600 0.181 0.000 1.033 245 S CA 1.779 59.950 58.200 -0.047 0.000 1.011 245 S CB -0.445 62.620 63.200 -0.225 0.000 0.852 245 S HN 0.445 nan 8.310 nan 0.000 0.457 246 T N 0.628 115.238 114.554 0.093 0.000 2.821 246 T HA -0.133 4.192 4.350 -0.042 0.000 0.267 246 T C 1.745 176.531 174.700 0.143 0.000 1.046 246 T CA 1.701 63.853 62.100 0.086 0.000 1.139 246 T CB -0.394 68.486 68.868 0.021 0.000 0.871 246 T HN 0.656 nan 8.240 nan 0.000 0.454 247 H N 0.822 119.942 119.070 0.085 0.000 2.423 247 H HA 0.064 4.590 4.556 -0.050 0.000 0.297 247 H C 1.922 177.325 175.328 0.125 0.000 1.075 247 H CA 1.137 57.239 56.048 0.090 0.000 1.342 247 H CB -0.564 29.248 29.762 0.084 0.000 1.395 247 H HN 0.141 nan 8.280 nan 0.000 0.530 248 V N 0.701 120.560 119.914 -0.091 0.000 2.323 248 V HA -0.192 3.902 4.120 -0.042 0.000 0.244 248 V C 2.707 178.835 176.094 0.057 0.000 1.041 248 V CA 1.670 63.934 62.300 -0.059 0.000 1.025 248 V CB -0.605 31.369 31.823 0.252 0.000 0.656 248 V HN 0.406 nan 8.190 nan 0.000 0.451 249 L N -0.632 120.691 121.223 0.166 0.000 2.079 249 L HA -0.209 4.105 4.340 -0.042 0.000 0.210 249 L C 2.364 179.354 176.870 0.199 0.000 1.081 249 L CA 1.428 56.377 54.840 0.183 0.000 0.752 249 L CB -0.546 41.598 42.059 0.143 0.000 0.896 249 L HN 0.313 nan 8.230 nan 0.000 0.433 250 L N -1.161 120.146 121.223 0.141 0.000 2.191 250 L HA -0.170 4.145 4.340 -0.042 0.000 0.212 250 L C 2.207 179.175 176.870 0.164 0.000 1.103 250 L CA 0.814 55.754 54.840 0.167 0.000 0.769 250 L CB -0.257 41.869 42.059 0.113 0.000 0.908 250 L HN 0.131 nan 8.230 nan 0.000 0.438 251 S N -1.719 114.032 115.700 0.084 0.000 2.575 251 S HA -0.003 4.441 4.470 -0.042 0.000 0.215 251 S C 0.890 175.525 174.600 0.058 0.000 0.966 251 S CA -0.051 58.180 58.200 0.052 0.000 0.911 251 S CB -0.115 63.073 63.200 -0.021 0.000 0.780 251 S HN 0.362 nan 8.310 nan 0.000 0.514 252 T N 3.210 117.822 114.554 0.096 0.000 2.934 252 T HA 0.068 4.392 4.350 -0.042 0.000 0.306 252 T C -1.708 173.018 174.700 0.043 0.000 1.042 252 T CA -1.235 60.913 62.100 0.079 0.000 1.145 252 T CB 0.691 69.643 68.868 0.141 0.000 0.982 252 T HN 0.027 nan 8.240 nan 0.000 0.544 253 P HA -0.051 nan 4.420 nan 0.000 0.215 253 P C 1.322 178.606 177.300 -0.027 0.000 1.153 253 P CA 1.365 64.461 63.100 -0.007 0.000 0.853 253 P CB -0.091 31.600 31.700 -0.016 0.000 0.788 254 A N -0.818 121.975 122.820 -0.045 0.000 2.024 254 A HA -0.134 4.160 4.320 -0.042 0.000 0.220 254 A C 1.893 179.424 177.584 -0.089 0.000 1.164 254 A CA 1.344 53.332 52.037 -0.082 0.000 0.643 254 A CB -1.477 17.445 19.000 -0.129 0.000 0.806 254 A HN 0.191 nan 8.150 nan 0.000 0.451 255 L N -1.035 120.160 121.223 -0.047 0.000 2.653 255 L HA 0.077 4.391 4.340 -0.042 0.000 0.231 255 L C 1.373 178.208 176.870 -0.057 0.000 1.153 255 L CA 0.041 54.843 54.840 -0.063 0.000 0.933 255 L CB -0.302 41.809 42.059 0.087 0.000 1.175 255 L HN 0.294 nan 8.230 nan 0.000 0.473 256 D N 2.309 122.687 120.400 -0.035 0.000 2.708 256 D HA -0.308 4.307 4.640 -0.042 0.000 0.217 256 D C 1.749 178.036 176.300 -0.022 0.000 1.094 256 D CA 2.475 56.465 54.000 -0.017 0.000 0.941 256 D CB 0.181 40.966 40.800 -0.025 0.000 1.220 256 D HN 0.302 nan 8.370 nan 0.000 0.495 257 A N -0.934 121.855 122.820 -0.052 0.000 2.462 257 A HA 0.323 4.618 4.320 -0.042 0.000 0.261 257 A C 1.674 179.212 177.584 -0.077 0.000 1.323 257 A CA -0.138 51.875 52.037 -0.041 0.000 0.913 257 A CB 0.307 19.286 19.000 -0.035 0.000 1.028 257 A HN 0.209 nan 8.150 nan 0.000 0.511 258 V N -1.050 118.763 119.914 -0.167 0.000 2.591 258 V HA 0.027 4.122 4.120 -0.042 0.000 0.249 258 V C 0.399 176.281 176.094 -0.353 0.000 1.053 258 V CA 1.066 63.157 62.300 -0.348 0.000 1.068 258 V CB -0.664 30.768 31.823 -0.651 0.000 0.689 258 V HN 0.514 nan 8.190 nan 0.000 0.462 259 F N 1.008 120.973 119.950 0.024 0.000 2.420 259 F HA 0.462 4.968 4.527 -0.036 0.000 0.342 259 F C 1.013 176.839 175.800 0.043 0.000 1.113 259 F CA -1.349 56.674 58.000 0.038 0.000 1.059 259 F CB 0.891 39.920 39.000 0.048 0.000 1.128 259 F HN -0.045 nan 8.300 nan 0.000 0.475 260 T N -1.304 113.406 114.554 0.260 0.000 2.855 260 T HA 0.033 4.357 4.350 -0.042 0.000 0.314 260 T C 0.944 175.753 174.700 0.182 0.000 1.077 260 T CA -0.645 61.560 62.100 0.175 0.000 1.095 260 T CB 0.712 69.674 68.868 0.157 0.000 0.987 260 T HN 0.517 nan 8.240 nan 0.000 0.546 261 D N 0.197 120.688 120.400 0.151 0.000 2.149 261 D HA -0.095 4.520 4.640 -0.042 0.000 0.198 261 D C 1.942 178.470 176.300 0.379 0.000 0.990 261 D CA 0.793 54.904 54.000 0.186 0.000 0.839 261 D CB -0.255 40.550 40.800 0.008 0.000 0.948 261 D HN 0.431 nan 8.370 nan 0.000 0.460 262 L N 1.388 122.850 121.223 0.398 0.000 2.042 262 L HA -0.178 4.136 4.340 -0.042 0.000 0.210 262 L C 2.024 178.928 176.870 0.058 0.000 1.076 262 L CA 1.764 56.721 54.840 0.195 0.000 0.749 262 L CB -0.361 41.773 42.059 0.124 0.000 0.893 262 L HN -0.044 nan 8.230 nan 0.000 0.432 263 E N -0.649 119.610 120.200 0.099 0.000 2.072 263 E HA -0.217 4.108 4.350 -0.042 0.000 0.191 263 E C 2.294 178.875 176.600 -0.031 0.000 0.985 263 E CA 1.513 57.938 56.400 0.042 0.000 0.801 263 E CB -0.174 29.590 29.700 0.105 0.000 0.750 263 E HN 0.534 nan 8.360 nan 0.000 0.452 264 I N 0.681 121.265 120.570 0.023 0.000 2.179 264 I HA -0.272 3.873 4.170 -0.042 0.000 0.242 264 I C 2.441 178.568 176.117 0.016 0.000 1.088 264 I CA 0.628 61.930 61.300 0.004 0.000 1.357 264 I CB -0.116 37.924 38.000 0.066 0.000 1.051 264 I HN 0.149 nan 8.210 nan 0.000 0.409 265 L N 1.067 122.315 121.223 0.042 0.000 2.012 265 L HA -0.228 4.086 4.340 -0.042 0.000 0.210 265 L C 2.555 179.489 176.870 0.108 0.000 1.073 265 L CA 2.275 57.133 54.840 0.031 0.000 0.748 265 L CB -0.697 41.321 42.059 -0.068 0.000 0.891 265 L HN 0.217 nan 8.230 nan 0.000 0.431 266 A N -0.618 122.221 122.820 0.032 0.000 1.902 266 A HA -0.132 4.162 4.320 -0.042 0.000 0.217 266 A C 2.444 180.124 177.584 0.161 0.000 1.181 266 A CA 1.945 54.035 52.037 0.088 0.000 0.623 266 A CB -1.202 17.816 19.000 0.030 0.000 0.818 266 A HN 0.608 nan 8.150 nan 0.000 0.443 267 A N -0.123 122.740 122.820 0.071 0.000 1.873 267 A HA -0.054 4.240 4.320 -0.042 0.000 0.215 267 A C 2.112 179.755 177.584 0.099 0.000 1.186 267 A CA 1.548 53.608 52.037 0.039 0.000 0.616 267 A CB -0.590 18.370 19.000 -0.067 0.000 0.823 267 A HN 0.493 nan 8.150 nan 0.000 0.442 268 I N -1.985 118.676 120.570 0.152 0.000 2.315 268 I HA -0.172 3.973 4.170 -0.042 0.000 0.248 268 I C 2.312 178.612 176.117 0.305 0.000 1.117 268 I CA 1.254 62.684 61.300 0.218 0.000 1.404 268 I CB -0.308 37.849 38.000 0.261 0.000 1.071 268 I HN 0.424 nan 8.210 nan 0.000 0.419 269 F N 1.907 121.999 119.950 0.237 0.000 2.134 269 F HA -0.207 4.299 4.527 -0.035 0.000 0.299 269 F C 2.473 178.362 175.800 0.149 0.000 1.097 269 F CA 1.307 59.436 58.000 0.216 0.000 1.264 269 F CB -0.367 38.778 39.000 0.242 0.000 1.001 269 F HN 0.004 nan 8.300 nan 0.000 0.479 270 A N 0.780 123.715 122.820 0.193 0.000 1.851 270 A HA -0.156 4.138 4.320 -0.042 0.000 0.216 270 A C 2.478 180.083 177.584 0.036 0.000 1.195 270 A CA 2.316 54.411 52.037 0.097 0.000 0.622 270 A CB -1.731 17.355 19.000 0.143 0.000 0.831 270 A HN 0.544 nan 8.150 nan 0.000 0.444 271 A N -0.266 122.564 122.820 0.017 0.000 1.917 271 A HA 0.023 4.317 4.320 -0.042 0.000 0.219 271 A C 2.535 180.165 177.584 0.077 0.000 1.182 271 A CA 2.698 54.702 52.037 -0.055 0.000 0.633 271 A CB -1.171 17.787 19.000 -0.071 0.000 0.819 271 A HN 1.229 nan 8.150 nan 0.000 0.448 272 A N 0.447 123.280 122.820 0.022 0.000 1.883 272 A HA -0.109 4.186 4.320 -0.042 0.000 0.217 272 A C 2.092 179.695 177.584 0.032 0.000 1.186 272 A CA 1.699 53.732 52.037 -0.007 0.000 0.624 272 A CB -0.734 18.241 19.000 -0.040 0.000 0.822 272 A HN 1.113 nan 8.150 nan 0.000 0.444 273 I N -2.677 117.818 120.570 -0.126 0.000 3.684 273 I HA -0.010 4.135 4.170 -0.042 0.000 0.304 273 I C 1.978 178.077 176.117 -0.028 0.000 1.278 273 I CA 0.977 62.203 61.300 -0.124 0.000 1.272 273 I CB -0.653 37.105 38.000 -0.404 0.000 1.029 273 I HN 0.543 nan 8.210 nan 0.000 0.458 274 H N 0.658 119.721 119.070 -0.011 0.000 2.518 274 H HA -0.111 4.460 4.556 0.025 0.000 0.292 274 H C 0.017 175.304 175.328 -0.069 0.000 1.068 274 H CA 1.335 57.395 56.048 0.021 0.000 1.275 274 H CB -0.198 29.590 29.762 0.044 0.000 1.375 274 H HN 0.398 nan 8.280 nan 0.000 0.563 275 D N 1.039 120.926 120.400 -0.854 0.000 2.673 275 D HA 0.137 4.751 4.640 -0.042 0.000 0.278 275 D C -0.414 175.257 176.300 -1.047 0.000 1.393 275 D CA -0.288 53.036 54.000 -1.126 0.000 0.805 275 D CB 0.680 41.230 40.800 -0.417 0.000 1.110 275 D HN 0.103 nan 8.370 nan 0.000 0.476 276 V N 1.120 120.445 119.914 -0.982 0.000 2.655 276 V HA 0.037 4.132 4.120 -0.042 0.000 0.300 276 V C 0.795 176.643 176.094 -0.410 0.000 1.044 276 V CA 0.667 62.230 62.300 -1.229 0.000 1.095 276 V CB 1.045 32.433 31.823 -0.725 0.000 0.952 276 V HN 0.405 nan 8.190 nan 0.000 0.485 277 D N 2.857 123.084 120.400 -0.288 0.000 3.012 277 D HA -0.228 4.387 4.640 -0.042 0.000 0.222 277 D C 0.243 176.774 176.300 0.384 0.000 1.167 277 D CA 1.303 55.424 54.000 0.202 0.000 0.854 277 D CB -1.444 39.528 40.800 0.287 0.000 1.107 277 D HN 0.874 nan 8.370 nan 0.000 0.421 278 H N 0.105 119.303 119.070 0.213 0.000 2.964 278 H HA 0.127 4.660 4.556 -0.039 0.000 0.328 278 H C -1.561 173.827 175.328 0.100 0.000 1.030 278 H CA -0.108 56.074 56.048 0.223 0.000 1.445 278 H CB 1.219 31.044 29.762 0.106 0.000 1.449 278 H HN 0.146 nan 8.280 nan 0.000 0.581 279 P HA 0.125 nan 4.420 nan 0.000 0.261 279 P C 0.508 177.845 177.300 0.062 0.000 1.268 279 P CA 0.904 63.966 63.100 -0.064 0.000 0.833 279 P CB 0.473 32.093 31.700 -0.133 0.000 1.231 280 G N 0.012 109.022 108.800 0.350 0.000 2.137 280 G HA2 -0.134 3.800 3.960 -0.042 0.000 0.237 280 G HA3 -0.134 3.800 3.960 -0.042 0.000 0.237 280 G C -0.041 174.911 174.900 0.086 0.000 1.002 280 G CA 0.065 45.308 45.100 0.238 0.000 0.702 280 G HN 0.586 nan 8.290 nan 0.000 0.515 281 V N -2.615 117.325 119.914 0.044 0.000 3.114 281 V HA 0.953 5.047 4.120 -0.042 0.000 0.308 281 V C 0.469 176.535 176.094 -0.047 0.000 1.168 281 V CA -0.092 62.121 62.300 -0.146 0.000 1.015 281 V CB 1.527 33.090 31.823 -0.433 0.000 1.050 281 V HN 1.505 nan 8.190 nan 0.000 0.433 282 S N 1.710 117.379 115.700 -0.052 0.000 2.624 282 S HA 0.296 4.740 4.470 -0.042 0.000 0.263 282 S C 0.768 175.386 174.600 0.030 0.000 1.287 282 S CA 0.027 58.224 58.200 -0.004 0.000 0.990 282 S CB 0.626 63.799 63.200 -0.045 0.000 0.950 282 S HN 0.835 nan 8.310 nan 0.000 0.561 283 N N 0.701 119.408 118.700 0.012 0.000 2.069 283 N HA -0.131 4.583 4.740 -0.042 0.000 0.191 283 N C 1.729 177.254 175.510 0.025 0.000 1.031 283 N CA 1.445 54.497 53.050 0.003 0.000 0.852 283 N CB -0.792 37.696 38.487 0.002 0.000 1.018 283 N HN 0.715 nan 8.380 nan 0.000 0.423 284 Q N -0.024 119.796 119.800 0.033 0.000 2.124 284 Q HA -0.035 4.280 4.340 -0.042 0.000 0.202 284 Q C 1.799 177.825 176.000 0.043 0.000 0.977 284 Q CA 1.079 56.899 55.803 0.027 0.000 0.850 284 Q CB -0.543 28.207 28.738 0.019 0.000 0.901 284 Q HN 0.435 nan 8.270 nan 0.000 0.429 285 F N -0.426 119.484 119.950 -0.066 0.000 2.113 285 F HA -0.091 4.411 4.527 -0.042 0.000 0.297 285 F C 1.554 177.320 175.800 -0.057 0.000 1.103 285 F CA 1.060 59.023 58.000 -0.063 0.000 1.248 285 F CB -0.138 38.818 39.000 -0.073 0.000 0.999 285 F HN 0.065 nan 8.300 nan 0.000 0.475 286 L N 0.084 121.365 121.223 0.097 0.000 2.042 286 L HA -0.261 4.054 4.340 -0.042 0.000 0.210 286 L C 2.450 179.259 176.870 -0.102 0.000 1.076 286 L CA 1.492 56.326 54.840 -0.010 0.000 0.749 286 L CB -0.718 41.356 42.059 0.024 0.000 0.893 286 L HN 0.218 nan 8.230 nan 0.000 0.432 287 I N -0.162 120.363 120.570 -0.075 0.000 2.202 287 I HA -0.269 3.875 4.170 -0.042 0.000 0.242 287 I C 2.101 178.145 176.117 -0.122 0.000 1.091 287 I CA 1.141 62.395 61.300 -0.077 0.000 1.368 287 I CB -0.375 37.600 38.000 -0.042 0.000 1.058 287 I HN 0.338 nan 8.210 nan 0.000 0.410 288 N N 0.293 118.892 118.700 -0.168 0.000 2.309 288 N HA -0.111 4.604 4.740 -0.042 0.000 0.182 288 N C 1.694 177.053 175.510 -0.252 0.000 1.018 288 N CA 1.805 54.742 53.050 -0.187 0.000 0.876 288 N CB -0.483 37.896 38.487 -0.180 0.000 0.972 288 N HN 0.457 nan 8.380 nan 0.000 0.434 289 T N -2.248 112.080 114.554 -0.377 0.000 3.107 289 T HA 0.128 4.453 4.350 -0.042 0.000 0.249 289 T C 0.315 174.892 174.700 -0.206 0.000 1.096 289 T CA -0.334 61.553 62.100 -0.355 0.000 1.012 289 T CB -0.007 68.519 68.868 -0.569 0.000 0.977 289 T HN 0.024 nan 8.240 nan 0.000 0.527 290 N N 1.923 120.526 118.700 -0.160 0.000 2.754 290 N HA -0.155 4.560 4.740 -0.042 0.000 0.248 290 N C 0.118 175.574 175.510 -0.089 0.000 1.093 290 N CA 1.003 53.991 53.050 -0.104 0.000 0.699 290 N CB -1.902 36.534 38.487 -0.085 0.000 1.016 290 N HN 0.904 nan 8.380 nan 0.000 0.552 291 S N -0.411 115.232 115.700 -0.095 0.000 2.559 291 S HA 0.031 4.476 4.470 -0.042 0.000 0.282 291 S C 1.441 176.005 174.600 -0.059 0.000 1.336 291 S CA -0.132 58.027 58.200 -0.067 0.000 1.037 291 S CB 1.276 64.445 63.200 -0.052 0.000 0.853 291 S HN 0.140 nan 8.310 nan 0.000 0.523 292 E N 1.370 121.536 120.200 -0.057 0.000 2.160 292 E HA -0.119 4.205 4.350 -0.042 0.000 0.195 292 E C 1.825 178.379 176.600 -0.077 0.000 0.991 292 E CA 1.011 57.373 56.400 -0.063 0.000 0.810 292 E CB -0.340 29.326 29.700 -0.057 0.000 0.742 292 E HN 0.714 nan 8.360 nan 0.000 0.466 293 L N 0.206 121.388 121.223 -0.069 0.000 2.093 293 L HA -0.139 4.176 4.340 -0.042 0.000 0.208 293 L C 2.453 179.347 176.870 0.040 0.000 1.085 293 L CA 1.012 55.833 54.840 -0.032 0.000 0.755 293 L CB -0.394 41.623 42.059 -0.069 0.000 0.904 293 L HN 0.075 nan 8.230 nan 0.000 0.435 294 A N -0.341 122.482 122.820 0.005 0.000 1.930 294 A HA -0.158 4.136 4.320 -0.042 0.000 0.217 294 A C 2.184 179.767 177.584 -0.001 0.000 1.175 294 A CA 1.075 53.124 52.037 0.019 0.000 0.627 294 A CB -0.469 18.520 19.000 -0.020 0.000 0.815 294 A HN 0.315 nan 8.150 nan 0.000 0.443 295 L N -1.165 120.033 121.223 -0.043 0.000 2.056 295 L HA -0.171 4.144 4.340 -0.042 0.000 0.207 295 L C 2.768 179.577 176.870 -0.101 0.000 1.078 295 L CA 2.096 56.900 54.840 -0.060 0.000 0.749 295 L CB -0.640 41.380 42.059 -0.064 0.000 0.901 295 L HN 0.655 nan 8.230 nan 0.000 0.433 296 M N -1.014 118.481 119.600 -0.175 0.000 2.149 296 M HA -0.268 4.187 4.480 -0.042 0.000 0.261 296 M C 1.305 177.337 176.300 -0.446 0.000 1.064 296 M CA 1.983 57.069 55.300 -0.357 0.000 1.102 296 M CB -0.098 32.182 32.600 -0.534 0.000 1.369 296 M HN 0.090 nan 8.290 nan 0.000 0.408 297 Y N 0.825 121.113 120.300 -0.021 0.000 2.524 297 Y HA 0.280 4.808 4.550 -0.037 0.000 0.266 297 Y C 0.409 176.298 175.900 -0.017 0.000 1.180 297 Y CA -0.685 57.405 58.100 -0.016 0.000 1.244 297 Y CB -0.439 38.009 38.460 -0.020 0.000 1.125 297 Y HN 0.368 nan 8.280 nan 0.000 0.524 298 N N 1.264 120.009 118.700 0.074 0.000 2.710 298 N HA -0.259 4.455 4.740 -0.042 0.000 0.249 298 N C -0.656 174.884 175.510 0.049 0.000 1.059 298 N CA 1.490 54.566 53.050 0.044 0.000 0.720 298 N CB -1.043 37.467 38.487 0.038 0.000 0.983 298 N HN 0.482 nan 8.380 nan 0.000 0.544 299 D N -2.007 118.427 120.400 0.055 0.000 3.076 299 D HA -0.208 4.406 4.640 -0.042 0.000 0.218 299 D C 0.076 176.395 176.300 0.031 0.000 1.156 299 D CA 1.723 55.744 54.000 0.034 0.000 0.921 299 D CB -0.908 39.900 40.800 0.013 0.000 1.113 299 D HN 0.740 nan 8.370 nan 0.000 0.418 300 E N -0.186 120.042 120.200 0.045 0.000 2.199 300 E HA 0.519 4.844 4.350 -0.042 0.000 0.265 300 E C -0.352 176.242 176.600 -0.009 0.000 0.882 300 E CA -0.564 55.850 56.400 0.023 0.000 0.759 300 E CB 1.105 30.825 29.700 0.032 0.000 1.148 300 E HN -0.014 nan 8.360 nan 0.000 0.412 301 S N 2.596 118.281 115.700 -0.025 0.000 3.317 301 S HA -0.183 4.262 4.470 -0.042 0.000 0.358 301 S C 1.280 175.787 174.600 -0.156 0.000 0.945 301 S CA 0.500 58.661 58.200 -0.065 0.000 1.279 301 S CB -1.524 61.641 63.200 -0.057 0.000 0.905 301 S HN 0.481 nan 8.310 nan 0.000 0.507 302 V N 1.181 121.028 119.914 -0.112 0.000 2.214 302 V HA -0.270 3.825 4.120 -0.042 0.000 0.247 302 V C 2.312 178.241 176.094 -0.276 0.000 1.051 302 V CA 2.459 64.681 62.300 -0.131 0.000 1.003 302 V CB -0.540 31.270 31.823 -0.022 0.000 0.635 302 V HN 0.706 nan 8.190 nan 0.000 0.447 303 L N -0.577 120.488 121.223 -0.263 0.000 2.079 303 L HA -0.225 4.090 4.340 -0.042 0.000 0.210 303 L C 2.639 179.058 176.870 -0.752 0.000 1.081 303 L CA 1.631 56.183 54.840 -0.480 0.000 0.752 303 L CB -0.549 41.286 42.059 -0.373 0.000 0.896 303 L HN 0.399 nan 8.230 nan 0.000 0.433 304 E N -0.190 119.792 120.200 -0.364 0.000 2.072 304 E HA -0.157 4.168 4.350 -0.042 0.000 0.191 304 E C 2.000 178.477 176.600 -0.205 0.000 0.985 304 E CA 0.831 57.140 56.400 -0.151 0.000 0.801 304 E CB -0.160 29.538 29.700 -0.003 0.000 0.750 304 E HN 0.347 nan 8.360 nan 0.000 0.452 305 N N -0.017 118.460 118.700 -0.372 0.000 2.166 305 N HA -0.189 4.526 4.740 -0.042 0.000 0.186 305 N C 1.802 177.043 175.510 -0.449 0.000 1.019 305 N CA 1.250 53.997 53.050 -0.504 0.000 0.856 305 N CB -0.243 37.617 38.487 -1.046 0.000 0.993 305 N HN 0.265 nan 8.380 nan 0.000 0.426 306 H N 0.753 119.467 119.070 -0.593 0.000 2.357 306 H HA -0.045 4.484 4.556 -0.044 0.000 0.301 306 H C 1.824 177.100 175.328 -0.086 0.000 1.082 306 H CA 1.734 57.643 56.048 -0.232 0.000 1.342 306 H CB -0.097 29.546 29.762 -0.197 0.000 1.389 306 H HN 0.282 nan 8.280 nan 0.000 0.511 307 H N 0.038 119.021 119.070 -0.146 0.000 2.352 307 H HA -0.109 4.425 4.556 -0.037 0.000 0.299 307 H C 2.589 177.845 175.328 -0.119 0.000 1.097 307 H CA 1.472 57.412 56.048 -0.180 0.000 1.311 307 H CB -0.543 29.169 29.762 -0.084 0.000 1.377 307 H HN 0.365 nan 8.280 nan 0.000 0.504 308 L N 0.101 121.379 121.223 0.091 0.000 2.083 308 L HA -0.124 4.190 4.340 -0.042 0.000 0.209 308 L C 2.838 179.854 176.870 0.243 0.000 1.083 308 L CA 0.931 55.899 54.840 0.213 0.000 0.752 308 L CB -0.465 41.709 42.059 0.192 0.000 0.899 308 L HN 0.229 nan 8.230 nan 0.000 0.433 309 A N -0.390 122.483 122.820 0.087 0.000 1.902 309 A HA -0.136 4.158 4.320 -0.042 0.000 0.217 309 A C 2.306 179.923 177.584 0.055 0.000 1.181 309 A CA 1.754 53.853 52.037 0.103 0.000 0.623 309 A CB -0.764 18.314 19.000 0.130 0.000 0.818 309 A HN 0.186 nan 8.150 nan 0.000 0.443 310 V N -0.112 119.736 119.914 -0.111 0.000 2.307 310 V HA -0.144 3.951 4.120 -0.042 0.000 0.245 310 V C 2.823 178.857 176.094 -0.100 0.000 1.045 310 V CA 1.938 64.144 62.300 -0.157 0.000 1.024 310 V CB -1.504 30.142 31.823 -0.296 0.000 0.651 310 V HN 0.594 nan 8.190 nan 0.000 0.449 311 G N -0.983 107.788 108.800 -0.049 0.000 2.422 311 G HA2 -0.220 3.715 3.960 -0.042 0.000 0.218 311 G HA3 -0.220 3.715 3.960 -0.042 0.000 0.218 311 G C 1.465 176.426 174.900 0.103 0.000 1.146 311 G CA 0.605 45.690 45.100 -0.026 0.000 0.769 311 G HN 0.466 nan 8.290 nan 0.000 0.547 312 F N 0.493 120.556 119.950 0.188 0.000 2.456 312 F HA 0.198 4.698 4.527 -0.045 0.000 0.298 312 F C 2.535 178.416 175.800 0.136 0.000 1.104 312 F CA 0.781 58.906 58.000 0.208 0.000 1.435 312 F CB 0.196 39.297 39.000 0.168 0.000 1.078 312 F HN -0.049 nan 8.300 nan 0.000 0.546 313 K N 0.899 121.429 120.400 0.217 0.000 2.025 313 K HA -0.063 4.232 4.320 -0.042 0.000 0.207 313 K C 1.981 178.636 176.600 0.091 0.000 1.049 313 K CA 1.257 57.619 56.287 0.124 0.000 0.933 313 K CB -0.715 31.819 32.500 0.057 0.000 0.714 313 K HN 0.281 nan 8.250 nan 0.000 0.438 314 L N 0.814 122.064 121.223 0.044 0.000 2.275 314 L HA -0.102 4.213 4.340 -0.042 0.000 0.215 314 L C 2.135 179.123 176.870 0.196 0.000 1.119 314 L CA 0.475 55.321 54.840 0.010 0.000 0.790 314 L CB -0.241 41.669 42.059 -0.248 0.000 0.919 314 L HN 0.084 nan 8.230 nan 0.000 0.443 315 L N -0.902 120.476 121.223 0.258 0.000 2.478 315 L HA -0.105 4.209 4.340 -0.042 0.000 0.223 315 L C 2.557 179.488 176.870 0.103 0.000 1.140 315 L CA 0.259 55.183 54.840 0.139 0.000 0.842 315 L CB -0.335 41.742 42.059 0.029 0.000 0.953 315 L HN 0.331 nan 8.230 nan 0.000 0.452 316 Q N 0.318 120.188 119.800 0.117 0.000 2.079 316 Q HA -0.141 4.174 4.340 -0.042 0.000 0.200 316 Q C 0.877 176.924 176.000 0.079 0.000 0.974 316 Q CA 0.835 56.695 55.803 0.096 0.000 0.840 316 Q CB -0.166 28.627 28.738 0.092 0.000 0.898 316 Q HN 0.285 nan 8.270 nan 0.000 0.430 317 E N 1.914 122.163 120.200 0.081 0.000 2.265 317 E HA -0.027 4.298 4.350 -0.042 0.000 0.272 317 E C 0.312 176.968 176.600 0.094 0.000 1.067 317 E CA 0.225 56.673 56.400 0.080 0.000 0.900 317 E CB 0.399 30.150 29.700 0.085 0.000 1.017 317 E HN 0.103 nan 8.360 nan 0.000 0.431 318 E N 3.007 123.255 120.200 0.080 0.000 2.236 318 E HA -0.349 3.976 4.350 -0.042 0.000 0.205 318 E C 1.198 177.876 176.600 0.130 0.000 1.028 318 E CA 1.512 57.961 56.400 0.082 0.000 0.827 318 E CB -0.247 29.491 29.700 0.063 0.000 0.735 318 E HN 0.727 nan 8.360 nan 0.000 0.470 319 H N -1.183 117.900 119.070 0.023 0.000 2.457 319 H HA -0.090 4.441 4.556 -0.041 0.000 0.297 319 H C 1.064 176.410 175.328 0.030 0.000 1.092 319 H CA 0.923 56.985 56.048 0.023 0.000 1.309 319 H CB 0.243 30.017 29.762 0.020 0.000 1.382 319 H HN 0.244 nan 8.280 nan 0.000 0.535 320 C N 0.472 119.833 119.300 0.102 0.000 3.125 320 C HA 0.092 4.527 4.460 -0.042 0.000 0.284 320 C C 0.470 175.455 174.990 -0.008 0.000 1.386 320 C CA -0.684 58.384 59.018 0.084 0.000 1.763 320 C CB -0.437 27.418 27.740 0.192 0.000 2.377 320 C HN 0.408 nan 8.230 nan 0.000 0.620 321 D N 2.251 122.626 120.400 -0.043 0.000 2.551 321 D HA 0.114 4.729 4.640 -0.042 0.000 0.223 321 D C 1.473 177.629 176.300 -0.239 0.000 1.144 321 D CA -0.258 53.660 54.000 -0.137 0.000 1.025 321 D CB -0.260 40.526 40.800 -0.025 0.000 1.085 321 D HN 0.610 nan 8.370 nan 0.000 0.506 322 I N -1.689 118.580 120.570 -0.502 0.000 2.623 322 I HA -0.204 3.940 4.170 -0.042 0.000 0.261 322 I C 0.485 176.337 176.117 -0.442 0.000 1.204 322 I CA 1.032 62.025 61.300 -0.512 0.000 1.444 322 I CB -0.490 37.065 38.000 -0.742 0.000 1.094 322 I HN 0.006 nan 8.210 nan 0.000 0.451 323 F N 0.461 120.318 119.950 -0.155 0.000 2.693 323 F HA 0.315 4.814 4.527 -0.047 0.000 0.303 323 F C 2.105 177.872 175.800 -0.055 0.000 1.097 323 F CA -0.367 57.553 58.000 -0.133 0.000 1.330 323 F CB -0.591 38.289 39.000 -0.201 0.000 1.067 323 F HN 0.025 nan 8.300 nan 0.000 0.565 324 M N 0.658 120.309 119.600 0.085 0.000 2.128 324 M HA -0.332 4.123 4.480 -0.042 0.000 0.253 324 M C 1.219 177.573 176.300 0.090 0.000 1.079 324 M CA 1.981 57.326 55.300 0.075 0.000 1.082 324 M CB -0.177 32.455 32.600 0.053 0.000 1.335 324 M HN 0.095 nan 8.290 nan 0.000 0.401 325 N N 0.252 119.018 118.700 0.110 0.000 2.336 325 N HA 0.173 4.888 4.740 -0.042 0.000 0.189 325 N C 0.222 175.812 175.510 0.134 0.000 1.113 325 N CA 0.186 53.305 53.050 0.115 0.000 0.858 325 N CB 0.078 38.637 38.487 0.121 0.000 0.970 325 N HN 0.347 nan 8.380 nan 0.000 0.471 326 L N 0.746 122.045 121.223 0.128 0.000 2.474 326 L HA 0.110 4.425 4.340 -0.042 0.000 0.259 326 L C 1.123 178.031 176.870 0.062 0.000 1.232 326 L CA 0.373 55.267 54.840 0.091 0.000 0.821 326 L CB -0.012 42.033 42.059 -0.025 0.000 1.108 326 L HN -0.056 nan 8.230 nan 0.000 0.495 327 T N 0.392 114.975 114.554 0.049 0.000 2.868 327 T HA 0.015 4.340 4.350 -0.042 0.000 0.292 327 T C 1.113 175.817 174.700 0.007 0.000 1.028 327 T CA -0.297 61.822 62.100 0.031 0.000 1.059 327 T CB 1.115 70.004 68.868 0.035 0.000 0.991 327 T HN 0.592 nan 8.240 nan 0.000 0.531 328 K N 1.554 121.958 120.400 0.007 0.000 2.026 328 K HA -0.164 4.130 4.320 -0.042 0.000 0.208 328 K C 2.100 178.688 176.600 -0.020 0.000 1.048 328 K CA 1.761 58.047 56.287 -0.003 0.000 0.929 328 K CB -0.133 32.368 32.500 0.001 0.000 0.713 328 K HN 0.385 nan 8.250 nan 0.000 0.439 329 K N 0.943 121.332 120.400 -0.017 0.000 2.147 329 K HA -0.158 4.136 4.320 -0.042 0.000 0.205 329 K C 2.017 178.593 176.600 -0.040 0.000 1.049 329 K CA 1.629 57.899 56.287 -0.028 0.000 0.936 329 K CB 0.017 32.507 32.500 -0.017 0.000 0.722 329 K HN 0.307 nan 8.250 nan 0.000 0.446 330 Q N -0.473 119.305 119.800 -0.037 0.000 2.137 330 Q HA 0.002 4.317 4.340 -0.042 0.000 0.198 330 Q C 2.154 178.071 176.000 -0.140 0.000 0.960 330 Q CA 0.812 56.576 55.803 -0.065 0.000 0.847 330 Q CB 0.065 28.784 28.738 -0.032 0.000 0.915 330 Q HN 0.240 nan 8.270 nan 0.000 0.448 331 R N 0.520 120.945 120.500 -0.124 0.000 2.066 331 R HA -0.125 4.190 4.340 -0.042 0.000 0.232 331 R C 2.134 178.365 176.300 -0.116 0.000 1.131 331 R CA 1.292 57.300 56.100 -0.152 0.000 0.955 331 R CB -0.165 30.101 30.300 -0.057 0.000 0.851 331 R HN 0.383 nan 8.270 nan 0.000 0.432 332 Q N -0.622 119.130 119.800 -0.080 0.000 2.050 332 Q HA -0.116 4.199 4.340 -0.042 0.000 0.202 332 Q C 1.972 177.919 176.000 -0.088 0.000 0.980 332 Q CA 2.077 57.834 55.803 -0.077 0.000 0.840 332 Q CB -0.049 28.648 28.738 -0.068 0.000 0.898 332 Q HN 0.291 nan 8.270 nan 0.000 0.424 333 T N 1.451 115.950 114.554 -0.092 0.000 2.833 333 T HA -0.140 4.185 4.350 -0.042 0.000 0.269 333 T C 1.738 176.406 174.700 -0.053 0.000 1.054 333 T CA 0.894 62.942 62.100 -0.087 0.000 1.135 333 T CB -0.162 68.663 68.868 -0.071 0.000 0.869 333 T HN 0.232 nan 8.240 nan 0.000 0.466 334 L N 0.529 121.688 121.223 -0.105 0.000 2.044 334 L HA 0.022 4.336 4.340 -0.042 0.000 0.205 334 L C 2.755 179.628 176.870 0.006 0.000 1.075 334 L CA 1.377 56.143 54.840 -0.125 0.000 0.747 334 L CB -0.244 41.580 42.059 -0.392 0.000 0.903 334 L HN 0.062 nan 8.230 nan 0.000 0.435 335 R N 0.186 120.689 120.500 0.004 0.000 2.096 335 R HA -0.284 4.031 4.340 -0.042 0.000 0.240 335 R C 2.452 178.738 176.300 -0.024 0.000 1.139 335 R CA 2.315 58.421 56.100 0.010 0.000 0.952 335 R CB -0.282 29.926 30.300 -0.153 0.000 0.854 335 R HN 0.345 nan 8.270 nan 0.000 0.436 336 K N 0.111 120.494 120.400 -0.028 0.000 2.032 336 K HA -0.174 4.120 4.320 -0.042 0.000 0.209 336 K C 2.144 178.804 176.600 0.101 0.000 1.048 336 K CA 1.988 58.277 56.287 0.004 0.000 0.927 336 K CB -0.086 32.391 32.500 -0.040 0.000 0.712 336 K HN 0.206 nan 8.250 nan 0.000 0.441 337 M N 0.387 120.071 119.600 0.140 0.000 2.117 337 M HA -0.158 4.296 4.480 -0.042 0.000 0.262 337 M C 2.157 178.557 176.300 0.168 0.000 1.065 337 M CA 1.287 56.699 55.300 0.186 0.000 1.114 337 M CB -0.086 32.620 32.600 0.177 0.000 1.361 337 M HN 0.022 nan 8.290 nan 0.000 0.408 338 V N 0.699 120.747 119.914 0.222 0.000 2.295 338 V HA -0.265 3.830 4.120 -0.042 0.000 0.246 338 V C 2.221 178.474 176.094 0.265 0.000 1.049 338 V CA 1.744 64.233 62.300 0.316 0.000 1.024 338 V CB -0.615 31.557 31.823 0.581 0.000 0.648 338 V HN 0.409 nan 8.190 nan 0.000 0.447 339 I N 0.364 121.059 120.570 0.208 0.000 2.118 339 I HA -0.322 3.822 4.170 -0.042 0.000 0.241 339 I C 2.563 178.740 176.117 0.101 0.000 1.070 339 I CA 2.219 63.589 61.300 0.117 0.000 1.327 339 I CB -0.559 37.448 38.000 0.011 0.000 1.034 339 I HN 0.406 nan 8.210 nan 0.000 0.405 340 D N 0.746 121.204 120.400 0.098 0.000 2.133 340 D HA -0.228 4.386 4.640 -0.042 0.000 0.195 340 D C 2.274 178.619 176.300 0.075 0.000 0.997 340 D CA 1.783 55.833 54.000 0.084 0.000 0.840 340 D CB -0.023 40.841 40.800 0.106 0.000 0.947 340 D HN 0.294 nan 8.370 nan 0.000 0.452 341 M N -0.467 119.189 119.600 0.092 0.000 2.200 341 M HA -0.109 4.346 4.480 -0.042 0.000 0.265 341 M C 2.377 178.735 176.300 0.096 0.000 1.066 341 M CA 0.563 55.909 55.300 0.077 0.000 1.127 341 M CB 0.159 32.804 32.600 0.075 0.000 1.379 341 M HN -0.089 nan 8.290 nan 0.000 0.420 342 V N 0.625 120.619 119.914 0.134 0.000 2.379 342 V HA -0.216 3.878 4.120 -0.042 0.000 0.245 342 V C 2.230 178.405 176.094 0.135 0.000 1.044 342 V CA 1.380 63.782 62.300 0.169 0.000 1.036 342 V CB -0.546 31.401 31.823 0.206 0.000 0.664 342 V HN 0.449 nan 8.190 nan 0.000 0.453 343 L N 0.352 121.629 121.223 0.089 0.000 2.079 343 L HA -0.160 4.154 4.340 -0.042 0.000 0.210 343 L C 2.575 179.466 176.870 0.036 0.000 1.081 343 L CA 1.545 56.416 54.840 0.051 0.000 0.752 343 L CB -0.689 41.389 42.059 0.032 0.000 0.896 343 L HN 0.374 nan 8.230 nan 0.000 0.433 344 A N -0.329 122.507 122.820 0.026 0.000 2.172 344 A HA -0.128 4.166 4.320 -0.042 0.000 0.216 344 A C 2.166 179.714 177.584 -0.060 0.000 1.154 344 A CA 1.527 53.546 52.037 -0.031 0.000 0.701 344 A CB -0.770 18.209 19.000 -0.035 0.000 0.789 344 A HN 0.525 nan 8.150 nan 0.000 0.465 345 T N -2.276 112.314 114.554 0.060 0.000 3.160 345 T HA 0.017 4.341 4.350 -0.042 0.000 0.257 345 T C 0.400 175.191 174.700 0.152 0.000 1.147 345 T CA 0.369 62.559 62.100 0.151 0.000 1.064 345 T CB -0.393 68.653 68.868 0.295 0.000 0.949 345 T HN 0.320 nan 8.240 nan 0.000 0.526 346 D N 1.157 121.606 120.400 0.081 0.000 2.339 346 D HA 0.114 4.729 4.640 -0.042 0.000 0.256 346 D C 1.198 177.544 176.300 0.077 0.000 1.214 346 D CA -0.526 53.526 54.000 0.087 0.000 0.877 346 D CB 0.797 41.625 40.800 0.046 0.000 1.111 346 D HN -0.062 nan 8.370 nan 0.000 0.478 347 M N 2.546 122.221 119.600 0.125 0.000 2.279 347 M HA -0.152 4.303 4.480 -0.042 0.000 0.264 347 M C 1.971 178.348 176.300 0.129 0.000 1.062 347 M CA 0.797 56.183 55.300 0.144 0.000 1.099 347 M CB -1.122 31.570 32.600 0.153 0.000 1.394 347 M HN 0.523 nan 8.290 nan 0.000 0.426 348 S N -0.147 115.608 115.700 0.091 0.000 2.442 348 S HA -0.079 4.365 4.470 -0.042 0.000 0.236 348 S C 1.476 176.123 174.600 0.079 0.000 1.007 348 S CA 0.711 58.960 58.200 0.081 0.000 0.965 348 S CB -0.251 62.982 63.200 0.055 0.000 0.773 348 S HN 0.351 nan 8.310 nan 0.000 0.504 349 K N 0.680 121.116 120.400 0.059 0.000 2.417 349 K HA 0.160 4.455 4.320 -0.042 0.000 0.196 349 K C 1.313 177.925 176.600 0.020 0.000 1.023 349 K CA 0.424 56.725 56.287 0.024 0.000 1.122 349 K CB -0.373 32.117 32.500 -0.016 0.000 0.850 349 K HN 0.718 nan 8.250 nan 0.000 0.521 350 H N 1.429 120.488 119.070 -0.018 0.000 2.299 350 H HA -0.001 4.523 4.556 -0.052 0.000 0.302 350 H C 1.875 177.238 175.328 0.059 0.000 1.078 350 H CA 1.743 57.801 56.048 0.017 0.000 1.323 350 H CB 0.217 30.063 29.762 0.140 0.000 1.381 350 H HN -0.120 nan 8.280 nan 0.000 0.498 351 M N -0.047 119.567 119.600 0.023 0.000 2.108 351 M HA -0.158 4.296 4.480 -0.042 0.000 0.261 351 M C 2.591 178.854 176.300 -0.061 0.000 1.066 351 M CA 1.358 56.638 55.300 -0.033 0.000 1.107 351 M CB -1.178 31.471 32.600 0.082 0.000 1.356 351 M HN 0.326 nan 8.290 nan 0.000 0.406 352 S N 0.374 116.056 115.700 -0.030 0.000 2.383 352 S HA -0.060 4.384 4.470 -0.042 0.000 0.227 352 S C 1.864 176.434 174.600 -0.051 0.000 1.026 352 S CA 0.764 58.947 58.200 -0.027 0.000 0.981 352 S CB -0.107 63.087 63.200 -0.011 0.000 0.818 352 S HN 0.324 nan 8.310 nan 0.000 0.472 353 L N 0.981 122.155 121.223 -0.082 0.000 2.109 353 L HA 0.110 4.425 4.340 -0.042 0.000 0.207 353 L C 2.010 178.829 176.870 -0.084 0.000 1.086 353 L CA 1.069 55.861 54.840 -0.081 0.000 0.760 353 L CB -0.413 41.574 42.059 -0.119 0.000 0.910 353 L HN 0.339 nan 8.230 nan 0.000 0.437 354 L N -0.720 120.409 121.223 -0.157 0.000 2.109 354 L HA 0.008 4.322 4.340 -0.042 0.000 0.207 354 L C 2.423 179.242 176.870 -0.084 0.000 1.086 354 L CA 1.909 56.657 54.840 -0.154 0.000 0.760 354 L CB -0.960 40.926 42.059 -0.288 0.000 0.910 354 L HN 0.201 nan 8.230 nan 0.000 0.437 355 A N -0.601 122.177 122.820 -0.069 0.000 1.873 355 A HA -0.197 4.098 4.320 -0.042 0.000 0.215 355 A C 1.971 179.536 177.584 -0.031 0.000 1.186 355 A CA 1.821 53.835 52.037 -0.038 0.000 0.616 355 A CB -0.861 18.125 19.000 -0.024 0.000 0.823 355 A HN 0.488 nan 8.150 nan 0.000 0.442 356 D N -0.575 119.807 120.400 -0.031 0.000 2.178 356 D HA -0.105 4.509 4.640 -0.042 0.000 0.201 356 D C 1.745 178.032 176.300 -0.022 0.000 0.980 356 D CA 0.883 54.870 54.000 -0.022 0.000 0.842 356 D CB -0.309 40.480 40.800 -0.019 0.000 0.948 356 D HN 0.317 nan 8.370 nan 0.000 0.472 357 L N 1.013 122.222 121.223 -0.022 0.000 2.056 357 L HA -0.106 4.209 4.340 -0.042 0.000 0.207 357 L C 1.811 178.662 176.870 -0.032 0.000 1.078 357 L CA 1.718 56.549 54.840 -0.016 0.000 0.749 357 L CB -0.212 41.847 42.059 0.001 0.000 0.901 357 L HN -0.138 nan 8.230 nan 0.000 0.433 358 K N -1.533 118.847 120.400 -0.034 0.000 2.147 358 K HA -0.103 4.192 4.320 -0.042 0.000 0.205 358 K C 1.819 178.399 176.600 -0.033 0.000 1.049 358 K CA 1.656 57.922 56.287 -0.036 0.000 0.936 358 K CB -0.196 32.286 32.500 -0.030 0.000 0.722 358 K HN 0.375 nan 8.250 nan 0.000 0.446 359 T N 1.360 115.897 114.554 -0.029 0.000 2.896 359 T HA -0.081 4.244 4.350 -0.042 0.000 0.263 359 T C 1.694 176.375 174.700 -0.032 0.000 1.050 359 T CA 0.927 63.012 62.100 -0.026 0.000 1.140 359 T CB -0.020 68.836 68.868 -0.020 0.000 0.877 359 T HN 0.249 nan 8.240 nan 0.000 0.457 360 M N 0.981 120.560 119.600 -0.035 0.000 2.175 360 M HA -0.057 4.397 4.480 -0.042 0.000 0.264 360 M C 2.013 178.277 176.300 -0.060 0.000 1.063 360 M CA 1.321 56.594 55.300 -0.044 0.000 1.119 360 M CB -0.234 32.342 32.600 -0.041 0.000 1.377 360 M HN 0.032 nan 8.290 nan 0.000 0.415 361 V N 0.960 120.835 119.914 -0.066 0.000 2.295 361 V HA -0.267 3.828 4.120 -0.042 0.000 0.246 361 V C 2.085 178.142 176.094 -0.063 0.000 1.049 361 V CA 2.203 64.456 62.300 -0.079 0.000 1.024 361 V CB -0.838 30.937 31.823 -0.079 0.000 0.648 361 V HN 0.542 nan 8.190 nan 0.000 0.447 362 E N 0.274 120.445 120.200 -0.048 0.000 2.086 362 E HA -0.239 4.085 4.350 -0.042 0.000 0.200 362 E C 1.865 178.442 176.600 -0.039 0.000 1.012 362 E CA 1.985 58.362 56.400 -0.038 0.000 0.812 362 E CB -0.217 29.465 29.700 -0.030 0.000 0.743 362 E HN 0.768 nan 8.360 nan 0.000 0.453 363 T N -1.119 113.411 114.554 -0.040 0.000 3.251 363 T HA 0.143 4.467 4.350 -0.042 0.000 0.259 363 T C 0.308 174.979 174.700 -0.048 0.000 0.998 363 T CA -0.489 61.588 62.100 -0.038 0.000 0.905 363 T CB 0.183 69.032 68.868 -0.032 0.000 1.067 363 T HN -0.102 nan 8.240 nan 0.000 0.569 364 K N 1.874 122.239 120.400 -0.059 0.000 2.485 364 K HA 0.131 4.425 4.320 -0.042 0.000 0.277 364 K C -0.524 176.037 176.600 -0.066 0.000 0.990 364 K CA 0.322 56.566 56.287 -0.072 0.000 0.994 364 K CB 0.412 32.859 32.500 -0.089 0.000 0.906 364 K HN 0.358 nan 8.250 nan 0.000 0.488 365 K N 2.185 122.543 120.400 -0.071 0.000 2.469 365 K HA 0.381 4.676 4.320 -0.042 0.000 0.254 365 K C -1.131 175.426 176.600 -0.073 0.000 0.939 365 K CA -0.988 55.261 56.287 -0.063 0.000 0.812 365 K CB 2.190 34.658 32.500 -0.054 0.000 1.301 365 K HN 0.493 nan 8.250 nan 0.000 0.433 366 V N -2.042 117.832 119.914 -0.065 0.000 3.078 366 V HA 0.416 4.510 4.120 -0.042 0.000 0.311 366 V C 0.853 176.913 176.094 -0.057 0.000 1.138 366 V CA -0.654 61.605 62.300 -0.068 0.000 1.007 366 V CB 1.481 33.262 31.823 -0.070 0.000 1.045 366 V HN 0.948 nan 8.190 nan 0.000 0.432 367 T N -1.656 112.864 114.554 -0.058 0.000 3.072 367 T HA 0.057 4.381 4.350 -0.042 0.000 0.266 367 T C 1.198 175.874 174.700 -0.041 0.000 1.127 367 T CA 1.294 63.366 62.100 -0.048 0.000 1.107 367 T CB 0.008 68.847 68.868 -0.049 0.000 0.910 367 T HN 2.113 nan 8.240 nan 0.000 0.513 368 S N 0.020 115.695 115.700 -0.042 0.000 1.450 368 S HA -0.204 4.241 4.470 -0.042 0.000 0.249 368 S C 1.063 175.642 174.600 -0.035 0.000 0.835 368 S CA 1.175 59.353 58.200 -0.036 0.000 1.135 368 S CB -1.981 61.201 63.200 -0.030 0.000 1.298 368 S HN 1.086 nan 8.310 nan 0.000 0.506 369 S N 1.239 116.917 115.700 -0.038 0.000 2.660 369 S HA 0.514 4.959 4.470 -0.042 0.000 0.227 369 S C 1.462 176.037 174.600 -0.042 0.000 0.948 369 S CA 1.027 59.206 58.200 -0.036 0.000 0.948 369 S CB -0.090 63.090 63.200 -0.033 0.000 0.779 369 S HN 2.196 nan 8.310 nan 0.000 0.487 370 G N 0.266 109.037 108.800 -0.048 0.000 2.198 370 G HA2 -0.200 3.735 3.960 -0.042 0.000 0.257 370 G HA3 -0.200 3.735 3.960 -0.042 0.000 0.257 370 G C -0.181 174.678 174.900 -0.068 0.000 1.042 370 G CA 0.097 45.163 45.100 -0.056 0.000 0.791 370 G HN 0.819 nan 8.290 nan 0.000 0.502 371 V N 1.126 120.997 119.914 -0.071 0.000 2.448 371 V HA 0.526 4.620 4.120 -0.042 0.000 0.295 371 V C 0.982 177.016 176.094 -0.100 0.000 1.025 371 V CA -0.977 61.272 62.300 -0.085 0.000 0.859 371 V CB 1.765 33.543 31.823 -0.075 0.000 0.988 371 V HN 0.362 nan 8.190 nan 0.000 0.431 372 L N 5.089 126.237 121.223 -0.125 0.000 2.485 372 L HA 0.215 4.529 4.340 -0.042 0.000 0.275 372 L C -0.163 176.628 176.870 -0.132 0.000 1.207 372 L CA 0.138 54.898 54.840 -0.134 0.000 0.855 372 L CB 0.318 42.278 42.059 -0.165 0.000 1.114 372 L HN 0.443 nan 8.230 nan 0.000 0.485 373 L N 5.544 126.702 121.223 -0.108 0.000 2.264 373 L HA 0.370 4.684 4.340 -0.042 0.000 0.287 373 L C -0.528 176.284 176.870 -0.097 0.000 1.039 373 L CA -0.165 54.619 54.840 -0.094 0.000 0.829 373 L CB 0.616 42.633 42.059 -0.070 0.000 1.211 373 L HN 0.472 nan 8.230 nan 0.000 0.427 374 L N 4.134 125.289 121.223 -0.113 0.000 2.356 374 L HA 0.248 4.563 4.340 -0.042 0.000 0.264 374 L C -0.478 176.352 176.870 -0.067 0.000 1.029 374 L CA -0.958 53.822 54.840 -0.100 0.000 0.897 374 L CB 1.150 43.122 42.059 -0.145 0.000 1.256 374 L HN 0.553 nan 8.230 nan 0.000 0.444 375 D N 2.442 122.818 120.400 -0.041 0.000 2.349 375 D HA 0.052 4.667 4.640 -0.042 0.000 0.266 375 D C 0.316 176.621 176.300 0.008 0.000 1.293 375 D CA -0.018 53.972 54.000 -0.017 0.000 0.926 375 D CB 0.499 41.290 40.800 -0.013 0.000 1.090 375 D HN 0.424 nan 8.370 nan 0.000 0.502 376 N N 0.927 119.644 118.700 0.028 0.000 5.555 376 N HA -0.322 4.392 4.740 -0.042 0.000 0.372 376 N C 0.252 175.823 175.510 0.102 0.000 1.035 376 N CA 0.707 53.803 53.050 0.078 0.000 2.556 376 N CB -0.479 38.060 38.487 0.087 0.000 0.575 376 N HN 0.533 nan 8.380 nan 0.000 0.729 377 Y N 0.309 120.631 120.300 0.037 0.000 2.100 377 Y HA -0.367 4.159 4.550 -0.040 0.000 0.267 377 Y C 2.280 178.210 175.900 0.050 0.000 1.250 377 Y CA 3.006 61.135 58.100 0.049 0.000 1.105 377 Y CB -1.023 37.459 38.460 0.036 0.000 0.924 377 Y HN 0.669 nan 8.280 nan 0.000 0.508 378 T N -0.152 114.425 114.554 0.038 0.000 2.665 378 T HA -0.219 4.106 4.350 -0.042 0.000 0.268 378 T C 1.304 175.940 174.700 -0.107 0.000 1.035 378 T CA 1.797 63.870 62.100 -0.045 0.000 1.151 378 T CB -0.485 68.406 68.868 0.038 0.000 0.862 378 T HN 0.401 nan 8.240 nan 0.000 0.438 379 D N 0.337 120.702 120.400 -0.059 0.000 2.149 379 D HA 0.040 4.654 4.640 -0.042 0.000 0.201 379 D C 2.410 178.688 176.300 -0.036 0.000 0.972 379 D CA 0.647 54.620 54.000 -0.045 0.000 0.835 379 D CB -0.152 40.626 40.800 -0.035 0.000 0.966 379 D HN 0.251 nan 8.370 nan 0.000 0.476 380 R N -0.094 120.382 120.500 -0.040 0.000 2.073 380 R HA -0.052 4.262 4.340 -0.042 0.000 0.234 380 R C 2.062 178.388 176.300 0.043 0.000 1.134 380 R CA 0.675 56.827 56.100 0.087 0.000 0.952 380 R CB -0.346 30.041 30.300 0.146 0.000 0.850 380 R HN 0.155 nan 8.270 nan 0.000 0.433 381 I N 1.236 121.657 120.570 -0.248 0.000 2.614 381 I HA -0.213 3.931 4.170 -0.042 0.000 0.258 381 I C 2.320 178.372 176.117 -0.108 0.000 1.189 381 I CA 1.300 62.442 61.300 -0.263 0.000 1.462 381 I CB -0.199 37.457 38.000 -0.572 0.000 1.092 381 I HN 0.159 nan 8.210 nan 0.000 0.442 382 Q N -0.505 119.250 119.800 -0.075 0.000 2.119 382 Q HA -0.133 4.182 4.340 -0.042 0.000 0.201 382 Q C 2.064 178.096 176.000 0.053 0.000 0.972 382 Q CA 1.742 57.537 55.803 -0.014 0.000 0.847 382 Q CB 0.077 28.804 28.738 -0.018 0.000 0.903 382 Q HN 0.397 nan 8.270 nan 0.000 0.433 383 V N 0.732 120.709 119.914 0.105 0.000 2.407 383 V HA -0.210 3.885 4.120 -0.042 0.000 0.245 383 V C 2.225 178.457 176.094 0.229 0.000 1.041 383 V CA 1.246 63.679 62.300 0.222 0.000 1.040 383 V CB -0.377 31.616 31.823 0.283 0.000 0.671 383 V HN 0.390 nan 8.190 nan 0.000 0.455 384 L N -0.620 120.668 121.223 0.109 0.000 2.083 384 L HA -0.162 4.153 4.340 -0.042 0.000 0.209 384 L C 2.787 179.651 176.870 -0.010 0.000 1.083 384 L CA 1.527 56.347 54.840 -0.034 0.000 0.752 384 L CB -0.672 41.291 42.059 -0.161 0.000 0.899 384 L HN 0.239 nan 8.230 nan 0.000 0.433 385 R N 0.127 120.634 120.500 0.011 0.000 2.080 385 R HA -0.150 4.165 4.340 -0.042 0.000 0.236 385 R C 2.081 178.401 176.300 0.034 0.000 1.137 385 R CA 1.600 57.709 56.100 0.016 0.000 0.943 385 R CB -0.475 29.831 30.300 0.010 0.000 0.846 385 R HN 0.496 nan 8.270 nan 0.000 0.431 386 N N 0.487 119.225 118.700 0.063 0.000 2.270 386 N HA -0.137 4.578 4.740 -0.042 0.000 0.181 386 N C 1.827 177.263 175.510 -0.124 0.000 1.016 386 N CA 0.831 53.922 53.050 0.069 0.000 0.870 386 N CB -0.023 38.558 38.487 0.158 0.000 0.979 386 N HN 0.253 nan 8.380 nan 0.000 0.431 387 M N 0.843 120.354 119.600 -0.149 0.000 2.086 387 M HA -0.119 4.335 4.480 -0.042 0.000 0.261 387 M C 1.819 177.932 176.300 -0.311 0.000 1.067 387 M CA 1.349 56.385 55.300 -0.441 0.000 1.116 387 M CB 0.082 32.590 32.600 -0.154 0.000 1.348 387 M HN -0.145 nan 8.290 nan 0.000 0.407 388 V N -0.282 119.545 119.914 -0.144 0.000 2.515 388 V HA -0.260 3.835 4.120 -0.042 0.000 0.250 388 V C 2.333 178.381 176.094 -0.078 0.000 1.058 388 V CA 2.136 64.368 62.300 -0.114 0.000 1.064 388 V CB -1.225 30.555 31.823 -0.072 0.000 0.675 388 V HN 0.608 nan 8.190 nan 0.000 0.461 389 H N -0.698 118.284 119.070 -0.147 0.000 2.428 389 H HA -0.124 4.415 4.556 -0.028 0.000 0.296 389 H C 2.152 177.395 175.328 -0.142 0.000 1.062 389 H CA 1.908 57.902 56.048 -0.090 0.000 1.350 389 H CB -0.501 29.232 29.762 -0.048 0.000 1.403 389 H HN 0.399 nan 8.280 nan 0.000 0.533 390 C N 0.197 119.239 119.300 -0.430 0.000 2.457 390 C HA 0.162 4.596 4.460 -0.042 0.000 0.278 390 C C 3.080 177.966 174.990 -0.174 0.000 1.309 390 C CA 0.884 59.492 59.018 -0.682 0.000 1.735 390 C CB -1.175 25.743 27.740 -1.371 0.000 1.992 390 C HN 0.780 nan 8.230 nan 0.000 0.493 391 A N 0.351 123.095 122.820 -0.127 0.000 1.933 391 A HA -0.223 4.071 4.320 -0.042 0.000 0.218 391 A C 1.825 179.393 177.584 -0.027 0.000 1.175 391 A CA 2.254 54.298 52.037 0.011 0.000 0.628 391 A CB -0.631 18.329 19.000 -0.066 0.000 0.814 391 A HN 0.569 nan 8.150 nan 0.000 0.444 392 D N -0.465 119.907 120.400 -0.047 0.000 2.178 392 D HA -0.039 4.576 4.640 -0.042 0.000 0.202 392 D C 0.946 177.331 176.300 0.142 0.000 0.974 392 D CA 0.784 54.820 54.000 0.060 0.000 0.841 392 D CB -0.080 40.786 40.800 0.111 0.000 0.953 392 D HN 0.376 nan 8.370 nan 0.000 0.478 393 L N 0.568 121.841 121.223 0.083 0.000 3.084 393 L HA 0.251 4.566 4.340 -0.042 0.000 0.238 393 L C 1.004 178.027 176.870 0.255 0.000 1.327 393 L CA -0.080 54.844 54.840 0.141 0.000 1.094 393 L CB 0.345 42.411 42.059 0.010 0.000 1.477 393 L HN 0.020 nan 8.230 nan 0.000 0.514 394 S N -3.272 112.543 115.700 0.191 0.000 2.539 394 S HA 0.027 4.472 4.470 -0.042 0.000 0.221 394 S C 1.099 175.650 174.600 -0.081 0.000 0.987 394 S CA -0.286 58.025 58.200 0.185 0.000 0.929 394 S CB -0.126 63.227 63.200 0.255 0.000 0.832 394 S HN 0.503 nan 8.310 nan 0.000 0.492 395 N N 3.047 121.679 118.700 -0.113 0.000 2.061 395 N HA -0.066 4.648 4.740 -0.042 0.000 0.193 395 N C -1.386 173.944 175.510 -0.300 0.000 1.030 395 N CA 1.605 54.569 53.050 -0.143 0.000 0.856 395 N CB -0.908 37.587 38.487 0.014 0.000 1.023 395 N HN 0.429 nan 8.380 nan 0.000 0.424 396 P HA -0.049 nan 4.420 nan 0.000 0.239 396 P C 0.866 177.822 177.300 -0.574 0.000 1.184 396 P CA 1.093 63.470 63.100 -1.206 0.000 0.760 396 P CB -0.021 31.158 31.700 -0.868 0.000 0.884 397 T N -5.128 109.200 114.554 -0.378 0.000 3.060 397 T HA 0.145 4.470 4.350 -0.042 0.000 0.249 397 T C 0.903 175.626 174.700 0.038 0.000 1.079 397 T CA -0.031 61.920 62.100 -0.247 0.000 1.013 397 T CB -0.193 68.373 68.868 -0.504 0.000 0.975 397 T HN -0.150 nan 8.240 nan 0.000 0.518 398 K N 2.696 123.082 120.400 -0.023 0.000 2.127 398 K HA 0.412 4.707 4.320 -0.042 0.000 0.240 398 K C 0.697 177.345 176.600 0.079 0.000 1.024 398 K CA -0.225 56.066 56.287 0.007 0.000 0.918 398 K CB 1.065 33.545 32.500 -0.034 0.000 1.108 398 K HN 0.456 nan 8.250 nan 0.000 0.485 399 S N 0.247 115.994 115.700 0.079 0.000 2.563 399 S HA -0.052 4.392 4.470 -0.042 0.000 0.284 399 S C 1.381 176.025 174.600 0.074 0.000 1.331 399 S CA -0.441 57.798 58.200 0.065 0.000 1.047 399 S CB 0.331 63.553 63.200 0.037 0.000 0.859 399 S HN 0.550 nan 8.310 nan 0.000 0.514 400 L N 2.024 123.255 121.223 0.013 0.000 2.043 400 L HA -0.130 4.184 4.340 -0.042 0.000 0.212 400 L C 2.631 179.417 176.870 -0.141 0.000 1.075 400 L CA 2.558 57.358 54.840 -0.066 0.000 0.752 400 L CB -1.047 40.838 42.059 -0.289 0.000 0.891 400 L HN 1.040 nan 8.230 nan 0.000 0.432 401 E N -0.692 119.417 120.200 -0.151 0.000 2.118 401 E HA -0.250 4.074 4.350 -0.042 0.000 0.195 401 E C 2.138 178.644 176.600 -0.157 0.000 0.992 401 E CA 1.722 58.013 56.400 -0.181 0.000 0.804 401 E CB -0.210 29.401 29.700 -0.150 0.000 0.741 401 E HN 0.637 nan 8.360 nan 0.000 0.458 402 L N -0.191 121.015 121.223 -0.028 0.000 2.049 402 L HA -0.136 4.178 4.340 -0.042 0.000 0.203 402 L C 2.666 179.663 176.870 0.213 0.000 1.074 402 L CA 1.019 55.895 54.840 0.059 0.000 0.749 402 L CB -0.716 41.477 42.059 0.223 0.000 0.907 402 L HN 0.264 nan 8.230 nan 0.000 0.439 403 Y N 1.704 122.107 120.300 0.172 0.000 2.193 403 Y HA -0.264 4.270 4.550 -0.027 0.000 0.285 403 Y C 2.636 178.672 175.900 0.227 0.000 1.166 403 Y CA 1.494 59.758 58.100 0.275 0.000 1.181 403 Y CB -0.438 38.145 38.460 0.206 0.000 0.976 403 Y HN 0.062 nan 8.280 nan 0.000 0.520 404 R N -0.329 120.192 120.500 0.035 0.000 2.090 404 R HA -0.139 4.175 4.340 -0.042 0.000 0.228 404 R C 2.313 178.577 176.300 -0.060 0.000 1.110 404 R CA 1.571 57.629 56.100 -0.071 0.000 0.973 404 R CB -0.314 29.863 30.300 -0.205 0.000 0.869 404 R HN 0.476 nan 8.270 nan 0.000 0.440 405 Q N -0.538 119.147 119.800 -0.192 0.000 2.079 405 Q HA -0.168 4.147 4.340 -0.042 0.000 0.200 405 Q C 1.762 177.680 176.000 -0.136 0.000 0.974 405 Q CA 1.487 57.070 55.803 -0.368 0.000 0.840 405 Q CB -0.112 28.050 28.738 -0.960 0.000 0.898 405 Q HN 0.463 nan 8.270 nan 0.000 0.430 406 W N 0.376 121.767 121.300 0.151 0.000 2.363 406 W HA -0.151 4.554 4.660 0.075 0.000 0.296 406 W C 2.396 179.030 176.519 0.192 0.000 1.212 406 W CA 0.953 58.461 57.345 0.272 0.000 1.260 406 W CB -0.115 29.558 29.460 0.355 0.000 1.131 406 W HN 0.084 nan 8.180 nan 0.000 0.530 407 T N -0.050 114.708 114.554 0.340 0.000 2.777 407 T HA -0.184 4.141 4.350 -0.042 0.000 0.266 407 T C 1.072 175.761 174.700 -0.018 0.000 1.040 407 T CA 1.683 63.833 62.100 0.082 0.000 1.141 407 T CB -0.445 68.401 68.868 -0.036 0.000 0.868 407 T HN 0.041 nan 8.240 nan 0.000 0.444 408 D N 0.997 121.403 120.400 0.011 0.000 2.144 408 D HA -0.033 4.582 4.640 -0.042 0.000 0.199 408 D C 2.355 178.635 176.300 -0.034 0.000 0.984 408 D CA 0.927 54.904 54.000 -0.039 0.000 0.834 408 D CB -0.182 40.591 40.800 -0.046 0.000 0.955 408 D HN 0.335 nan 8.370 nan 0.000 0.465 409 R N -0.110 120.433 120.500 0.071 0.000 2.090 409 R HA -0.027 4.287 4.340 -0.042 0.000 0.228 409 R C 2.143 178.496 176.300 0.088 0.000 1.110 409 R CA 0.328 56.508 56.100 0.133 0.000 0.973 409 R CB -0.158 30.303 30.300 0.268 0.000 0.869 409 R HN 0.095 nan 8.270 nan 0.000 0.440 410 I N 0.430 120.984 120.570 -0.027 0.000 2.546 410 I HA -0.158 3.986 4.170 -0.042 0.000 0.255 410 I C 1.685 177.469 176.117 -0.555 0.000 1.163 410 I CA 1.374 62.395 61.300 -0.465 0.000 1.457 410 I CB 0.004 37.468 38.000 -0.894 0.000 1.092 410 I HN 0.122 nan 8.210 nan 0.000 0.434 411 M N -0.552 118.747 119.600 -0.502 0.000 2.288 411 M HA -0.104 4.351 4.480 -0.042 0.000 0.266 411 M C 2.133 178.067 176.300 -0.609 0.000 1.072 411 M CA 1.148 56.006 55.300 -0.736 0.000 1.132 411 M CB -1.126 31.041 32.600 -0.722 0.000 1.386 411 M HN 0.306 nan 8.290 nan 0.000 0.432 412 E N 0.247 120.290 120.200 -0.262 0.000 2.077 412 E HA -0.231 4.093 4.350 -0.042 0.000 0.193 412 E C 1.911 178.514 176.600 0.006 0.000 0.989 412 E CA 1.338 57.697 56.400 -0.068 0.000 0.800 412 E CB 0.112 29.810 29.700 -0.003 0.000 0.746 412 E HN 0.521 nan 8.360 nan 0.000 0.452 413 E N -0.672 119.537 120.200 0.016 0.000 2.051 413 E HA -0.178 4.147 4.350 -0.042 0.000 0.192 413 E C 1.834 178.550 176.600 0.194 0.000 0.991 413 E CA 0.995 57.468 56.400 0.122 0.000 0.799 413 E CB -0.067 29.742 29.700 0.182 0.000 0.748 413 E HN 0.214 nan 8.360 nan 0.000 0.449 414 F N 0.076 119.945 119.950 -0.135 0.000 2.095 414 F HA -0.193 4.309 4.527 -0.043 0.000 0.298 414 F C 2.116 177.963 175.800 0.078 0.000 1.104 414 F CA 0.913 58.858 58.000 -0.092 0.000 1.232 414 F CB -0.716 38.169 39.000 -0.192 0.000 0.987 414 F HN 0.120 nan 8.300 nan 0.000 0.475 415 F N 0.372 120.397 119.950 0.124 0.000 2.171 415 F HA -0.187 4.319 4.527 -0.035 0.000 0.300 415 F C 2.474 178.264 175.800 -0.016 0.000 1.090 415 F CA 0.910 58.922 58.000 0.021 0.000 1.293 415 F CB -1.576 37.420 39.000 -0.006 0.000 1.013 415 F HN 0.121 nan 8.300 nan 0.000 0.486 416 Q N -0.253 119.653 119.800 0.178 0.000 2.135 416 Q HA -0.268 4.047 4.340 -0.042 0.000 0.204 416 Q C 2.263 178.253 176.000 -0.015 0.000 0.981 416 Q CA 1.722 57.563 55.803 0.064 0.000 0.856 416 Q CB -0.305 28.459 28.738 0.044 0.000 0.902 416 Q HN 0.549 nan 8.270 nan 0.000 0.425 417 Q N -0.383 119.388 119.800 -0.049 0.000 2.083 417 Q HA -0.114 4.200 4.340 -0.042 0.000 0.198 417 Q C 1.979 177.918 176.000 -0.103 0.000 0.969 417 Q CA 1.391 57.072 55.803 -0.202 0.000 0.838 417 Q CB -0.217 28.344 28.738 -0.295 0.000 0.900 417 Q HN 0.388 nan 8.270 nan 0.000 0.436 418 G N 0.555 109.353 108.800 -0.003 0.000 2.422 418 G HA2 -0.269 3.665 3.960 -0.042 0.000 0.218 418 G HA3 -0.269 3.665 3.960 -0.042 0.000 0.218 418 G C 0.851 175.758 174.900 0.011 0.000 1.146 418 G CA 1.088 46.199 45.100 0.018 0.000 0.769 418 G HN 0.386 nan 8.290 nan 0.000 0.547 419 D N 0.651 121.054 120.400 0.005 0.000 2.097 419 D HA -0.027 4.588 4.640 -0.042 0.000 0.197 419 D C 2.481 178.797 176.300 0.027 0.000 0.984 419 D CA 0.833 54.839 54.000 0.010 0.000 0.826 419 D CB -0.200 40.605 40.800 0.008 0.000 0.973 419 D HN 0.266 nan 8.370 nan 0.000 0.460 420 K N 0.489 120.894 120.400 0.009 0.000 2.097 420 K HA -0.135 4.159 4.320 -0.042 0.000 0.206 420 K C 2.088 178.774 176.600 0.144 0.000 1.049 420 K CA 0.921 57.236 56.287 0.046 0.000 0.933 420 K CB -0.024 32.448 32.500 -0.047 0.000 0.717 420 K HN 0.192 nan 8.250 nan 0.000 0.442 421 E N 0.386 120.673 120.200 0.144 0.000 2.047 421 E HA -0.173 4.152 4.350 -0.042 0.000 0.191 421 E C 2.147 178.810 176.600 0.105 0.000 0.987 421 E CA 0.961 57.475 56.400 0.190 0.000 0.799 421 E CB 0.076 29.868 29.700 0.153 0.000 0.752 421 E HN 0.158 nan 8.360 nan 0.000 0.449 422 R N 0.886 121.429 120.500 0.072 0.000 2.073 422 R HA -0.188 4.127 4.340 -0.042 0.000 0.234 422 R C 1.998 178.327 176.300 0.049 0.000 1.134 422 R CA 1.695 57.829 56.100 0.055 0.000 0.952 422 R CB -0.033 30.299 30.300 0.054 0.000 0.850 422 R HN 0.127 nan 8.270 nan 0.000 0.433 423 E N -0.155 120.076 120.200 0.052 0.000 2.147 423 E HA -0.223 4.102 4.350 -0.042 0.000 0.199 423 E C 1.555 178.179 176.600 0.040 0.000 1.005 423 E CA 1.548 57.974 56.400 0.044 0.000 0.810 423 E CB 0.034 29.762 29.700 0.048 0.000 0.736 423 E HN 0.325 nan 8.360 nan 0.000 0.460 424 R N -0.770 119.759 120.500 0.049 0.000 2.388 424 R HA 0.145 4.460 4.340 -0.042 0.000 0.247 424 R C 0.932 177.243 176.300 0.019 0.000 0.931 424 R CA 0.447 56.566 56.100 0.033 0.000 1.082 424 R CB 0.641 30.964 30.300 0.039 0.000 1.135 424 R HN 0.211 nan 8.270 nan 0.000 0.525 425 G N 1.752 110.565 108.800 0.022 0.000 2.187 425 G HA2 -0.331 3.604 3.960 -0.042 0.000 0.261 425 G HA3 -0.331 3.604 3.960 -0.042 0.000 0.261 425 G C 0.253 175.159 174.900 0.010 0.000 1.000 425 G CA 0.495 45.603 45.100 0.013 0.000 0.718 425 G HN 0.229 nan 8.290 nan 0.000 0.519 426 M N 0.076 119.687 119.600 0.018 0.000 2.227 426 M HA 0.339 4.793 4.480 -0.042 0.000 0.316 426 M C 0.599 176.912 176.300 0.021 0.000 1.144 426 M CA -0.401 54.906 55.300 0.011 0.000 1.121 426 M CB 0.421 33.029 32.600 0.013 0.000 1.440 426 M HN -0.014 nan 8.290 nan 0.000 0.473 427 E N 2.179 122.387 120.200 0.014 0.000 2.324 427 E HA 0.206 4.530 4.350 -0.042 0.000 0.271 427 E C -0.672 175.946 176.600 0.030 0.000 1.028 427 E CA 0.121 56.531 56.400 0.018 0.000 0.890 427 E CB 0.399 30.105 29.700 0.009 0.000 1.004 427 E HN 0.459 nan 8.360 nan 0.000 0.431 428 I N 1.858 122.446 120.570 0.031 0.000 2.395 428 I HA 0.018 4.162 4.170 -0.042 0.000 0.289 428 I C 0.981 177.113 176.117 0.026 0.000 1.023 428 I CA -0.334 60.986 61.300 0.034 0.000 1.350 428 I CB 1.042 39.063 38.000 0.035 0.000 1.409 428 I HN 0.255 nan 8.210 nan 0.000 0.507 429 S N 7.517 123.228 115.700 0.018 0.000 2.499 429 S HA 0.249 4.693 4.470 -0.042 0.000 0.275 429 S C -1.387 173.233 174.600 0.032 0.000 1.257 429 S CA -1.258 56.949 58.200 0.012 0.000 1.050 429 S CB 1.133 64.323 63.200 -0.017 0.000 0.937 429 S HN 0.372 nan 8.310 nan 0.000 0.490 430 P HA -0.226 nan 4.420 nan 0.000 0.222 430 P C 1.175 178.537 177.300 0.104 0.000 1.157 430 P CA 1.974 65.108 63.100 0.057 0.000 0.905 430 P CB 0.001 31.729 31.700 0.046 0.000 0.792 431 M N -2.732 116.945 119.600 0.128 0.000 2.659 431 M HA -0.032 4.422 4.480 -0.042 0.000 0.243 431 M C 0.788 177.307 176.300 0.366 0.000 1.111 431 M CA 0.707 56.144 55.300 0.227 0.000 1.070 431 M CB -0.231 32.511 32.600 0.237 0.000 1.525 431 M HN 0.012 nan 8.290 nan 0.000 0.517 432 C N -0.411 119.034 119.300 0.241 0.000 3.038 432 C HA 0.173 4.608 4.460 -0.042 0.000 0.279 432 C C 0.709 175.838 174.990 0.232 0.000 1.276 432 C CA -0.577 58.606 59.018 0.275 0.000 1.697 432 C CB -0.641 27.103 27.740 0.007 0.000 2.032 432 C HN 0.304 nan 8.230 nan 0.000 0.636 433 D N 1.939 122.407 120.400 0.114 0.000 2.393 433 D HA 0.073 4.688 4.640 -0.042 0.000 0.232 433 D C 1.306 177.368 176.300 -0.398 0.000 1.192 433 D CA 0.088 54.037 54.000 -0.086 0.000 0.882 433 D CB 0.724 41.518 40.800 -0.010 0.000 1.038 433 D HN 0.521 nan 8.370 nan 0.000 0.499 434 K N 3.248 123.127 120.400 -0.869 0.000 2.283 434 K HA -0.130 4.165 4.320 -0.042 0.000 0.202 434 K C 0.776 176.949 176.600 -0.711 0.000 1.048 434 K CA 0.955 56.408 56.287 -1.390 0.000 0.948 434 K CB -0.033 31.635 32.500 -1.387 0.000 0.742 434 K HN 0.408 nan 8.250 nan 0.000 0.458 435 H N 0.340 119.244 119.070 -0.277 0.000 2.551 435 H HA 0.099 4.631 4.556 -0.041 0.000 0.266 435 H C 0.656 175.925 175.328 -0.098 0.000 0.977 435 H CA 1.179 57.136 56.048 -0.152 0.000 1.163 435 H CB 0.705 30.405 29.762 -0.104 0.000 1.381 435 H HN 0.356 nan 8.280 nan 0.000 0.581 436 T N -1.224 113.323 114.554 -0.012 0.000 3.051 436 T HA 0.261 4.585 4.350 -0.042 0.000 0.254 436 T C 1.002 175.719 174.700 0.028 0.000 0.916 436 T CA 0.158 62.268 62.100 0.017 0.000 0.894 436 T CB 0.431 69.317 68.868 0.030 0.000 1.251 436 T HN 0.284 nan 8.240 nan 0.000 0.517 437 A N 2.324 125.166 122.820 0.037 0.000 2.444 437 A HA 0.581 4.875 4.320 -0.042 0.000 0.273 437 A C 0.579 178.248 177.584 0.143 0.000 1.136 437 A CA -0.212 51.899 52.037 0.123 0.000 0.799 437 A CB 0.024 19.178 19.000 0.258 0.000 1.081 437 A HN 0.258 nan 8.150 nan 0.000 0.509 438 S N 2.933 118.693 115.700 0.101 0.000 2.455 438 S HA 0.180 4.624 4.470 -0.042 0.000 0.278 438 S C 1.218 175.871 174.600 0.089 0.000 1.216 438 S CA -0.529 57.724 58.200 0.088 0.000 1.055 438 S CB 0.273 63.510 63.200 0.062 0.000 0.939 438 S HN 0.641 nan 8.310 nan 0.000 0.494 439 V N 5.217 125.190 119.914 0.100 0.000 2.594 439 V HA -0.107 3.987 4.120 -0.042 0.000 0.253 439 V C 2.076 178.163 176.094 -0.011 0.000 1.069 439 V CA 2.013 64.334 62.300 0.035 0.000 1.082 439 V CB -0.787 31.071 31.823 0.058 0.000 0.680 439 V HN 0.759 nan 8.190 nan 0.000 0.469 440 E N -0.011 120.229 120.200 0.067 0.000 2.042 440 E HA -0.065 4.260 4.350 -0.042 0.000 0.189 440 E C 2.237 178.876 176.600 0.064 0.000 0.974 440 E CA 0.761 57.241 56.400 0.133 0.000 0.806 440 E CB -0.288 29.520 29.700 0.180 0.000 0.769 440 E HN 0.472 nan 8.360 nan 0.000 0.451 441 K N 0.495 120.932 120.400 0.062 0.000 2.044 441 K HA -0.115 4.179 4.320 -0.042 0.000 0.210 441 K C 2.391 179.025 176.600 0.056 0.000 1.049 441 K CA 1.436 57.762 56.287 0.065 0.000 0.927 441 K CB -0.331 32.203 32.500 0.057 0.000 0.713 441 K HN -0.046 nan 8.250 nan 0.000 0.443 442 S N 0.839 116.555 115.700 0.027 0.000 2.374 442 S HA -0.172 4.273 4.470 -0.042 0.000 0.227 442 S C 1.931 176.538 174.600 0.012 0.000 1.037 442 S CA 1.300 59.505 58.200 0.009 0.000 1.024 442 S CB -0.109 63.071 63.200 -0.034 0.000 0.861 442 S HN 0.274 nan 8.310 nan 0.000 0.456 443 Q N 0.172 119.925 119.800 -0.079 0.000 2.187 443 Q HA 0.068 4.382 4.340 -0.042 0.000 0.199 443 Q C 2.350 178.433 176.000 0.138 0.000 0.957 443 Q CA 0.674 56.449 55.803 -0.047 0.000 0.857 443 Q CB -0.536 27.847 28.738 -0.591 0.000 0.929 443 Q HN 0.431 nan 8.270 nan 0.000 0.453 444 V N 0.325 120.309 119.914 0.117 0.000 2.307 444 V HA -0.175 3.919 4.120 -0.042 0.000 0.245 444 V C 2.305 178.530 176.094 0.218 0.000 1.045 444 V CA 1.972 64.377 62.300 0.176 0.000 1.024 444 V CB -1.122 30.796 31.823 0.158 0.000 0.651 444 V HN 0.412 nan 8.190 nan 0.000 0.449 445 G N -0.792 108.148 108.800 0.234 0.000 2.440 445 G HA2 -0.324 3.610 3.960 -0.042 0.000 0.218 445 G HA3 -0.324 3.610 3.960 -0.042 0.000 0.218 445 G C 1.550 176.682 174.900 0.387 0.000 1.154 445 G CA 1.013 46.307 45.100 0.322 0.000 0.767 445 G HN 0.469 nan 8.290 nan 0.000 0.552 446 F N 1.328 121.358 119.950 0.133 0.000 2.171 446 F HA 0.070 4.555 4.527 -0.070 0.000 0.300 446 F C 2.356 178.240 175.800 0.141 0.000 1.090 446 F CA 0.721 58.785 58.000 0.108 0.000 1.293 446 F CB -0.200 38.822 39.000 0.037 0.000 1.013 446 F HN 0.121 nan 8.300 nan 0.000 0.486 447 I N -0.274 120.333 120.570 0.062 0.000 2.333 447 I HA -0.227 3.918 4.170 -0.042 0.000 0.246 447 I C 2.002 178.156 176.117 0.062 0.000 1.106 447 I CA 1.228 62.517 61.300 -0.019 0.000 1.411 447 I CB -0.456 37.581 38.000 0.061 0.000 1.082 447 I HN -0.019 nan 8.210 nan 0.000 0.420 448 D N 0.212 120.676 120.400 0.106 0.000 2.097 448 D HA -0.174 4.441 4.640 -0.042 0.000 0.197 448 D C 1.937 178.161 176.300 -0.126 0.000 0.984 448 D CA 1.755 55.743 54.000 -0.020 0.000 0.826 448 D CB -0.213 40.555 40.800 -0.053 0.000 0.973 448 D HN 0.335 nan 8.370 nan 0.000 0.460 449 Y N -0.660 119.705 120.300 0.108 0.000 2.510 449 Y HA 0.252 4.774 4.550 -0.046 0.000 0.273 449 Y C 1.899 177.874 175.900 0.124 0.000 1.119 449 Y CA 0.209 58.381 58.100 0.119 0.000 1.286 449 Y CB 0.383 38.914 38.460 0.119 0.000 1.061 449 Y HN -0.057 nan 8.280 nan 0.000 0.542 450 I N -2.814 117.859 120.570 0.171 0.000 3.669 450 I HA -0.052 4.093 4.170 -0.042 0.000 0.255 450 I C 1.742 177.868 176.117 0.016 0.000 1.144 450 I CA 0.231 61.579 61.300 0.079 0.000 1.447 450 I CB -0.232 37.755 38.000 -0.022 0.000 1.622 450 I HN -0.289 nan 8.210 nan 0.000 0.435 451 V N 0.826 120.634 119.914 -0.176 0.000 2.307 451 V HA -0.297 3.798 4.120 -0.042 0.000 0.245 451 V C 2.480 178.670 176.094 0.160 0.000 1.045 451 V CA 2.546 64.800 62.300 -0.078 0.000 1.024 451 V CB -0.935 30.692 31.823 -0.326 0.000 0.651 451 V HN 0.495 nan 8.190 nan 0.000 0.449 452 H N 1.139 120.234 119.070 0.041 0.000 2.363 452 H HA -0.041 4.489 4.556 -0.043 0.000 0.301 452 H C -0.179 175.209 175.328 0.100 0.000 1.074 452 H CA 1.722 57.821 56.048 0.085 0.000 1.354 452 H CB -1.157 28.621 29.762 0.027 0.000 1.397 452 H HN 0.294 nan 8.280 nan 0.000 0.516 453 P HA -0.155 nan 4.420 nan 0.000 0.217 453 P C 1.483 178.738 177.300 -0.074 0.000 1.148 453 P CA 1.151 64.206 63.100 -0.076 0.000 0.828 453 P CB 0.004 31.733 31.700 0.048 0.000 0.783 454 L N -2.331 118.879 121.223 -0.022 0.000 2.102 454 L HA 0.062 4.377 4.340 -0.042 0.000 0.202 454 L C 2.010 178.791 176.870 -0.147 0.000 1.076 454 L CA 1.566 56.351 54.840 -0.092 0.000 0.761 454 L CB -1.296 40.690 42.059 -0.121 0.000 0.921 454 L HN -0.071 nan 8.230 nan 0.000 0.444 455 W N 0.567 121.829 121.300 -0.063 0.000 2.402 455 W HA -0.134 4.434 4.660 -0.154 0.000 0.286 455 W C 2.615 179.113 176.519 -0.034 0.000 1.221 455 W CA 1.479 58.814 57.345 -0.016 0.000 1.257 455 W CB -0.105 29.328 29.460 -0.045 0.000 1.120 455 W HN 0.303 nan 8.180 nan 0.000 0.551 456 E N -0.322 119.860 120.200 -0.030 0.000 2.118 456 E HA -0.214 4.110 4.350 -0.042 0.000 0.195 456 E C 1.684 178.259 176.600 -0.041 0.000 0.992 456 E CA 1.963 58.279 56.400 -0.139 0.000 0.804 456 E CB -0.127 29.307 29.700 -0.444 0.000 0.741 456 E HN 0.134 nan 8.360 nan 0.000 0.458 457 T N 0.537 115.069 114.554 -0.038 0.000 2.896 457 T HA -0.122 4.203 4.350 -0.042 0.000 0.263 457 T C 1.190 175.885 174.700 -0.009 0.000 1.050 457 T CA 0.799 62.880 62.100 -0.031 0.000 1.140 457 T CB -0.346 68.500 68.868 -0.038 0.000 0.877 457 T HN 0.420 nan 8.240 nan 0.000 0.457 458 W N 2.315 123.529 121.300 -0.143 0.000 2.379 458 W HA -0.090 4.599 4.660 0.050 0.000 0.307 458 W C 2.444 178.931 176.519 -0.053 0.000 1.200 458 W CA 1.221 58.476 57.345 -0.150 0.000 1.297 458 W CB -0.552 28.711 29.460 -0.328 0.000 1.140 458 W HN 0.291 nan 8.180 nan 0.000 0.507 459 A N 0.827 123.706 122.820 0.098 0.000 1.917 459 A HA -0.279 4.015 4.320 -0.042 0.000 0.219 459 A C 1.656 179.179 177.584 -0.102 0.000 1.182 459 A CA 2.377 54.429 52.037 0.026 0.000 0.633 459 A CB -1.149 17.917 19.000 0.110 0.000 0.819 459 A HN 0.277 nan 8.150 nan 0.000 0.448 460 D N -0.724 119.617 120.400 -0.098 0.000 2.097 460 D HA -0.122 4.492 4.640 -0.042 0.000 0.195 460 D C 1.798 177.992 176.300 -0.177 0.000 0.989 460 D CA 1.163 55.097 54.000 -0.110 0.000 0.827 460 D CB -0.337 40.410 40.800 -0.088 0.000 0.966 460 D HN 0.311 nan 8.370 nan 0.000 0.456 461 L N 0.240 121.300 121.223 -0.271 0.000 2.083 461 L HA -0.107 4.208 4.340 -0.042 0.000 0.209 461 L C 1.680 178.317 176.870 -0.389 0.000 1.083 461 L CA 1.310 55.936 54.840 -0.356 0.000 0.752 461 L CB -0.017 41.725 42.059 -0.527 0.000 0.899 461 L HN 0.101 nan 8.230 nan 0.000 0.433 462 V N -2.555 117.092 119.914 -0.445 0.000 3.176 462 V HA 0.245 4.339 4.120 -0.042 0.000 0.332 462 V C 0.501 176.483 176.094 -0.188 0.000 1.414 462 V CA -0.409 61.688 62.300 -0.338 0.000 1.133 462 V CB -1.082 30.492 31.823 -0.416 0.000 1.088 462 V HN 0.557 nan 8.190 nan 0.000 0.473 463 Q N 1.857 121.566 119.800 -0.151 0.000 2.386 463 Q HA 0.279 4.593 4.340 -0.042 0.000 0.282 463 Q C -1.797 174.160 176.000 -0.072 0.000 1.050 463 Q CA -0.602 55.148 55.803 -0.089 0.000 0.918 463 Q CB 0.148 28.845 28.738 -0.068 0.000 1.266 463 Q HN 0.392 nan 8.270 nan 0.000 0.423 464 P HA 0.128 nan 4.420 nan 0.000 0.254 464 P C -0.637 176.643 177.300 -0.033 0.000 1.620 464 P CA -0.178 62.899 63.100 -0.037 0.000 1.050 464 P CB 0.418 32.102 31.700 -0.028 0.000 1.539 465 D N 1.496 121.872 120.400 -0.040 0.000 2.190 465 D HA -0.138 4.477 4.640 -0.042 0.000 0.200 465 D C 1.529 177.814 176.300 -0.024 0.000 0.992 465 D CA 1.533 55.516 54.000 -0.029 0.000 0.854 465 D CB -0.261 40.526 40.800 -0.022 0.000 0.936 465 D HN 0.270 nan 8.370 nan 0.000 0.462 466 A N 0.029 122.850 122.820 0.003 0.000 2.500 466 A HA 0.102 4.397 4.320 -0.042 0.000 0.267 466 A C 1.712 179.293 177.584 -0.005 0.000 1.290 466 A CA -0.140 51.908 52.037 0.019 0.000 0.928 466 A CB 0.285 19.408 19.000 0.205 0.000 1.066 466 A HN -0.069 nan 8.150 nan 0.000 0.516 467 Q N 1.123 120.915 119.800 -0.013 0.000 2.124 467 Q HA -0.182 4.132 4.340 -0.042 0.000 0.202 467 Q C 1.041 177.025 176.000 -0.027 0.000 0.977 467 Q CA 2.312 58.110 55.803 -0.008 0.000 0.850 467 Q CB -0.214 28.520 28.738 -0.007 0.000 0.901 467 Q HN 0.610 nan 8.270 nan 0.000 0.429 468 D N -0.158 120.210 120.400 -0.053 0.000 2.092 468 D HA -0.176 4.439 4.640 -0.042 0.000 0.193 468 D C 1.943 178.191 176.300 -0.086 0.000 0.994 468 D CA 1.456 55.421 54.000 -0.058 0.000 0.828 468 D CB -0.338 40.423 40.800 -0.065 0.000 0.963 468 D HN 0.345 nan 8.370 nan 0.000 0.450 469 I N 0.341 120.806 120.570 -0.174 0.000 2.194 469 I HA -0.280 3.865 4.170 -0.042 0.000 0.246 469 I C 2.247 178.262 176.117 -0.169 0.000 1.093 469 I CA 0.602 61.744 61.300 -0.264 0.000 1.355 469 I CB -0.050 37.653 38.000 -0.496 0.000 1.046 469 I HN 0.009 nan 8.210 nan 0.000 0.413 470 L N 0.217 121.401 121.223 -0.066 0.000 2.056 470 L HA -0.210 4.105 4.340 -0.042 0.000 0.207 470 L C 2.032 178.915 176.870 0.020 0.000 1.078 470 L CA 1.838 56.693 54.840 0.025 0.000 0.749 470 L CB -1.016 41.098 42.059 0.092 0.000 0.901 470 L HN 0.206 nan 8.230 nan 0.000 0.433 471 D N -1.104 119.298 120.400 0.004 0.000 2.103 471 D HA -0.184 4.431 4.640 -0.042 0.000 0.190 471 D C 2.072 178.377 176.300 0.009 0.000 0.997 471 D CA 1.973 55.978 54.000 0.009 0.000 0.833 471 D CB -0.424 40.379 40.800 0.005 0.000 0.961 471 D HN 0.249 nan 8.370 nan 0.000 0.447 472 T N 1.357 115.908 114.554 -0.004 0.000 2.665 472 T HA -0.183 4.141 4.350 -0.042 0.000 0.268 472 T C 1.882 176.590 174.700 0.014 0.000 1.035 472 T CA 0.899 63.005 62.100 0.010 0.000 1.151 472 T CB -0.467 68.406 68.868 0.008 0.000 0.862 472 T HN 0.022 nan 8.240 nan 0.000 0.438 473 L N 1.587 122.791 121.223 -0.031 0.000 1.970 473 L HA -0.101 4.213 4.340 -0.042 0.000 0.212 473 L C 2.504 179.393 176.870 0.032 0.000 1.071 473 L CA 2.232 57.052 54.840 -0.032 0.000 0.751 473 L CB -0.968 41.053 42.059 -0.064 0.000 0.889 473 L HN 0.366 nan 8.230 nan 0.000 0.432 474 E N -1.217 118.996 120.200 0.022 0.000 2.171 474 E HA -0.272 4.052 4.350 -0.042 0.000 0.197 474 E C 1.576 178.208 176.600 0.054 0.000 0.997 474 E CA 1.612 58.016 56.400 0.007 0.000 0.810 474 E CB -0.079 29.612 29.700 -0.016 0.000 0.738 474 E HN 0.588 nan 8.360 nan 0.000 0.467 475 D N 0.023 120.466 120.400 0.072 0.000 2.120 475 D HA -0.083 4.532 4.640 -0.042 0.000 0.202 475 D C 1.640 178.046 176.300 0.177 0.000 0.972 475 D CA 0.700 54.761 54.000 0.102 0.000 0.837 475 D CB -0.329 40.517 40.800 0.077 0.000 0.989 475 D HN 0.157 nan 8.370 nan 0.000 0.469 476 N N 0.678 119.502 118.700 0.208 0.000 2.188 476 N HA -0.112 4.603 4.740 -0.042 0.000 0.184 476 N C 1.707 177.497 175.510 0.466 0.000 1.018 476 N CA 0.386 53.655 53.050 0.365 0.000 0.858 476 N CB -0.166 38.592 38.487 0.451 0.000 0.989 476 N HN 0.140 nan 8.380 nan 0.000 0.426 477 R N 1.054 121.752 120.500 0.329 0.000 2.096 477 R HA -0.083 4.231 4.340 -0.042 0.000 0.240 477 R C 0.987 177.442 176.300 0.257 0.000 1.139 477 R CA 1.381 57.654 56.100 0.288 0.000 0.952 477 R CB -0.189 30.197 30.300 0.143 0.000 0.854 477 R HN 0.233 nan 8.270 nan 0.000 0.436 478 N N -0.249 118.570 118.700 0.198 0.000 2.244 478 N HA -0.170 4.545 4.740 -0.042 0.000 0.183 478 N C 1.215 176.811 175.510 0.143 0.000 1.016 478 N CA 1.092 54.228 53.050 0.142 0.000 0.866 478 N CB -0.574 37.976 38.487 0.104 0.000 0.980 478 N HN 0.336 nan 8.380 nan 0.000 0.430 479 W N 1.013 122.333 121.300 0.033 0.000 2.355 479 W HA -0.166 4.469 4.660 -0.043 0.000 0.309 479 W C 1.702 178.158 176.519 -0.106 0.000 1.206 479 W CA 1.275 58.584 57.345 -0.059 0.000 1.284 479 W CB -0.638 28.751 29.460 -0.118 0.000 1.145 479 W HN 0.028 nan 8.180 nan 0.000 0.502 480 Y N 0.386 120.776 120.300 0.150 0.000 2.242 480 Y HA -0.258 4.267 4.550 -0.042 0.000 0.291 480 Y C 2.688 178.529 175.900 -0.099 0.000 1.137 480 Y CA 2.274 60.361 58.100 -0.022 0.000 1.181 480 Y CB -1.137 37.402 38.460 0.131 0.000 0.989 480 Y HN 0.108 nan 8.280 nan 0.000 0.527 481 Q N 0.322 120.179 119.800 0.096 0.000 2.046 481 Q HA -0.168 4.146 4.340 -0.042 0.000 0.200 481 Q C 2.322 178.290 176.000 -0.054 0.000 0.975 481 Q CA 2.324 58.152 55.803 0.042 0.000 0.836 481 Q CB -0.386 28.386 28.738 0.058 0.000 0.896 481 Q HN 0.396 nan 8.270 nan 0.000 0.428 482 S N -0.896 114.732 115.700 -0.119 0.000 2.500 482 S HA -0.085 4.360 4.470 -0.042 0.000 0.239 482 S C 1.646 176.078 174.600 -0.280 0.000 0.989 482 S CA 0.881 58.975 58.200 -0.176 0.000 0.951 482 S CB -0.128 62.969 63.200 -0.172 0.000 0.759 482 S HN 0.336 nan 8.310 nan 0.000 0.523 483 M N 0.868 120.233 119.600 -0.392 0.000 2.541 483 M HA 0.445 4.899 4.480 -0.042 0.000 0.252 483 M C 0.130 176.311 176.300 -0.200 0.000 1.125 483 M CA 0.057 55.105 55.300 -0.420 0.000 1.091 483 M CB -0.664 31.524 32.600 -0.687 0.000 1.420 483 M HN 0.329 nan 8.290 nan 0.000 0.486 484 I N 0.782 121.283 120.570 -0.116 0.000 2.385 484 I HA 0.237 4.382 4.170 -0.042 0.000 0.294 484 I C -1.723 174.366 176.117 -0.047 0.000 0.988 484 I CA -1.818 59.452 61.300 -0.050 0.000 1.265 484 I CB 0.684 38.680 38.000 -0.008 0.000 1.388 484 I HN 0.014 nan 8.210 nan 0.000 0.480 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 485 P CB 0.000 31.688 31.700 -0.019 0.000 0.726