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 1xmu_1_B 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 KLLQEEHXDI 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 0.000 176.540 176.600 -0.100 0.000 1.382 163 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 163 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 164 D N -0.371 119.922 120.400 -0.178 0.000 2.117 164 D HA -0.099 4.541 4.640 0.000 0.000 0.198 164 D C 1.634 177.722 176.300 -0.354 0.000 0.982 164 D CA 1.533 55.372 54.000 -0.269 0.000 0.828 164 D CB -0.307 40.276 40.800 -0.361 0.000 0.967 164 D HN 0.323 nan 8.370 nan 0.000 0.464 165 H N 0.047 118.900 119.070 -0.362 0.000 2.389 165 H HA -0.044 4.513 4.556 0.000 0.000 0.299 165 H C 2.218 177.259 175.328 -0.479 0.000 1.081 165 H CA 0.466 56.150 56.048 -0.606 0.000 1.345 165 H CB -0.214 28.740 29.762 -1.347 0.000 1.393 165 H HN 0.109 nan 8.280 nan 0.000 0.520 166 L N 1.131 122.224 121.223 -0.217 0.000 1.988 166 L HA -0.048 4.292 4.340 0.000 0.000 0.207 166 L C 2.611 179.496 176.870 0.026 0.000 1.071 166 L CA 1.950 56.808 54.840 0.030 0.000 0.744 166 L CB -0.976 41.138 42.059 0.091 0.000 0.893 166 L HN 0.143 nan 8.230 nan 0.000 0.433 167 A N -0.605 122.207 122.820 -0.012 0.000 1.986 167 A HA -0.293 4.027 4.320 0.000 0.000 0.220 167 A C 2.327 179.910 177.584 -0.001 0.000 1.171 167 A CA 2.119 54.156 52.037 -0.000 0.000 0.640 167 A CB -0.670 18.320 19.000 -0.017 0.000 0.811 167 A HN 0.502 nan 8.150 nan 0.000 0.451 168 K N 0.011 120.395 120.400 -0.027 0.000 2.025 168 K HA -0.100 4.221 4.320 0.000 0.000 0.207 168 K C 1.889 178.510 176.600 0.034 0.000 1.049 168 K CA 1.692 57.973 56.287 -0.009 0.000 0.933 168 K CB -0.212 32.267 32.500 -0.034 0.000 0.714 168 K HN 0.389 nan 8.250 nan 0.000 0.438 169 E N 0.390 120.628 120.200 0.063 0.000 2.106 169 E HA -0.096 4.254 4.350 0.000 0.000 0.192 169 E C 1.794 178.444 176.600 0.083 0.000 0.984 169 E CA 0.934 57.393 56.400 0.099 0.000 0.806 169 E CB -0.054 29.745 29.700 0.166 0.000 0.750 169 E HN 0.360 nan 8.360 nan 0.000 0.458 170 L N 0.796 122.064 121.223 0.075 0.000 2.622 170 L HA -0.081 4.260 4.340 0.000 0.000 0.233 170 L C 1.929 178.837 176.870 0.064 0.000 1.156 170 L CA 0.412 55.295 54.840 0.071 0.000 0.866 170 L CB -0.231 41.868 42.059 0.067 0.000 0.980 170 L HN 0.042 nan 8.230 nan 0.000 0.448 171 E N 0.087 120.321 120.200 0.056 0.000 2.268 171 E HA -0.160 4.190 4.350 0.000 0.000 0.195 171 E C 0.567 177.206 176.600 0.065 0.000 0.995 171 E CA 0.702 57.133 56.400 0.052 0.000 0.836 171 E CB 0.146 29.869 29.700 0.039 0.000 0.763 171 E HN 0.438 nan 8.360 nan 0.000 0.491 172 D N 0.269 120.713 120.400 0.074 0.000 2.370 172 D HA -0.006 4.635 4.640 0.000 0.000 0.230 172 D C 1.312 177.676 176.300 0.107 0.000 1.143 172 D CA -0.041 54.011 54.000 0.086 0.000 0.834 172 D CB 0.314 41.162 40.800 0.080 0.000 0.944 172 D HN 0.072 nan 8.370 nan 0.000 0.504 173 L N 0.870 122.163 121.223 0.117 0.000 2.079 173 L HA -0.131 4.209 4.340 0.000 0.000 0.210 173 L C 1.118 178.140 176.870 0.252 0.000 1.081 173 L CA 1.632 56.567 54.840 0.159 0.000 0.752 173 L CB -0.251 41.888 42.059 0.132 0.000 0.896 173 L HN -0.070 nan 8.230 nan 0.000 0.433 174 N N -0.329 118.494 118.700 0.204 0.000 2.383 174 N HA 0.058 4.798 4.740 0.000 0.000 0.192 174 N C -0.249 175.325 175.510 0.107 0.000 1.141 174 N CA 0.347 53.480 53.050 0.138 0.000 0.851 174 N CB 0.114 38.663 38.487 0.104 0.000 0.976 174 N HN 0.446 nan 8.380 nan 0.000 0.465 175 K N -1.161 119.326 120.400 0.146 0.000 2.267 175 K HA 0.186 4.506 4.320 0.000 0.000 0.246 175 K C 0.206 176.953 176.600 0.245 0.000 0.954 175 K CA -0.808 55.585 56.287 0.177 0.000 0.824 175 K CB 1.963 34.545 32.500 0.138 0.000 1.167 175 K HN 0.004 nan 8.250 nan 0.000 0.431 176 W N 1.537 122.855 121.300 0.031 0.000 2.402 176 W HA -0.067 4.594 4.660 0.000 0.000 0.286 176 W C 1.055 177.598 176.519 0.039 0.000 1.221 176 W CA 1.472 58.833 57.345 0.026 0.000 1.257 176 W CB 0.353 29.814 29.460 0.000 0.000 1.120 176 W HN 0.885 nan 8.180 nan 0.000 0.551 177 G N 1.021 109.926 108.800 0.175 0.000 2.848 177 G HA2 -0.062 3.898 3.960 0.000 0.000 0.208 177 G HA3 -0.062 3.898 3.960 0.000 0.000 0.208 177 G C 0.382 175.312 174.900 0.050 0.000 1.152 177 G CA -0.410 44.743 45.100 0.088 0.000 0.789 177 G HN 0.102 nan 8.290 nan 0.000 0.531 178 L N 0.639 121.888 121.223 0.043 0.000 2.514 178 L HA 0.175 4.515 4.340 0.000 0.000 0.280 178 L C -0.081 176.809 176.870 0.034 0.000 1.223 178 L CA -0.205 54.662 54.840 0.044 0.000 0.864 178 L CB 0.633 42.720 42.059 0.046 0.000 1.118 178 L HN -0.016 nan 8.230 nan 0.000 0.494 179 N N 4.371 123.106 118.700 0.058 0.000 2.546 179 N HA 0.087 4.828 4.740 0.000 0.000 0.238 179 N C 0.541 176.086 175.510 0.058 0.000 0.984 179 N CA -0.249 52.850 53.050 0.082 0.000 0.935 179 N CB 0.974 39.512 38.487 0.085 0.000 1.122 179 N HN 0.775 nan 8.380 nan 0.000 0.510 180 I N 3.481 124.054 120.570 0.006 0.000 2.676 180 I HA 0.024 4.195 4.170 0.000 0.000 0.259 180 I C 1.044 177.036 176.117 -0.208 0.000 1.194 180 I CA 0.895 62.130 61.300 -0.108 0.000 1.473 180 I CB -0.088 37.822 38.000 -0.149 0.000 1.096 180 I HN 0.426 nan 8.210 nan 0.000 0.443 181 F N 0.294 120.151 119.950 -0.155 0.000 2.234 181 F HA -0.146 4.381 4.527 0.001 0.000 0.299 181 F C 2.246 177.907 175.800 -0.231 0.000 1.087 181 F CA 0.924 58.788 58.000 -0.227 0.000 1.340 181 F CB -0.802 38.019 39.000 -0.297 0.000 1.031 181 F HN 0.122 nan 8.300 nan 0.000 0.500 182 N N 0.387 119.085 118.700 -0.004 0.000 2.216 182 N HA -0.127 4.614 4.740 0.000 0.000 0.183 182 N C 2.296 177.707 175.510 -0.165 0.000 1.017 182 N CA 1.550 54.510 53.050 -0.150 0.000 0.861 182 N CB -0.816 37.697 38.487 0.043 0.000 0.986 182 N HN 0.325 nan 8.380 nan 0.000 0.428 183 V N -0.137 119.772 119.914 -0.008 0.000 2.427 183 V HA -0.019 4.101 4.120 0.000 0.000 0.248 183 V C 2.158 178.228 176.094 -0.040 0.000 1.051 183 V CA 1.782 64.109 62.300 0.044 0.000 1.048 183 V CB -0.967 30.889 31.823 0.054 0.000 0.666 183 V HN 0.191 nan 8.190 nan 0.000 0.456 184 A N 1.196 123.953 122.820 -0.106 0.000 1.883 184 A HA -0.040 4.280 4.320 0.000 0.000 0.217 184 A C 2.455 179.954 177.584 -0.142 0.000 1.186 184 A CA 2.327 54.294 52.037 -0.118 0.000 0.624 184 A CB -1.691 17.222 19.000 -0.144 0.000 0.822 184 A HN 0.805 nan 8.150 nan 0.000 0.444 185 G N -1.844 106.803 108.800 -0.256 0.000 2.422 185 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 185 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 185 G C 1.039 175.755 174.900 -0.306 0.000 1.146 185 G CA 1.012 45.903 45.100 -0.348 0.000 0.769 185 G HN 0.562 nan 8.290 nan 0.000 0.547 186 Y N 1.072 121.337 120.300 -0.059 0.000 2.496 186 Y HA 0.330 4.880 4.550 0.000 0.000 0.313 186 Y C 1.444 177.295 175.900 -0.082 0.000 1.184 186 Y CA -0.445 57.617 58.100 -0.062 0.000 1.275 186 Y CB -0.177 38.282 38.460 -0.001 0.000 1.103 186 Y HN 0.236 nan 8.280 nan 0.000 0.513 187 S N -2.256 113.442 115.700 -0.002 0.000 3.041 187 S HA 0.141 4.611 4.470 0.000 0.000 0.250 187 S C -0.454 174.163 174.600 0.029 0.000 0.898 187 S CA -0.480 57.722 58.200 0.003 0.000 1.100 187 S CB -0.736 62.489 63.200 0.042 0.000 1.149 187 S HN 0.455 nan 8.310 nan 0.000 0.540 188 H N 1.735 120.812 119.070 0.012 0.000 2.713 188 H HA -0.166 4.390 4.556 0.000 0.000 0.311 188 H C 0.150 175.463 175.328 -0.026 0.000 1.175 188 H CA 1.120 57.164 56.048 -0.007 0.000 1.143 188 H CB -2.120 27.639 29.762 -0.005 0.000 1.434 188 H HN 0.846 nan 8.280 nan 0.000 0.418 189 N N -0.273 118.448 118.700 0.035 0.000 2.714 189 N HA -0.205 4.535 4.740 0.000 0.000 0.253 189 N C -0.001 175.504 175.510 -0.007 0.000 1.024 189 N CA 0.948 53.995 53.050 -0.005 0.000 0.726 189 N CB -0.251 38.235 38.487 -0.002 0.000 0.908 189 N HN 0.505 nan 8.380 nan 0.000 0.542 190 R N -0.292 120.206 120.500 -0.003 0.000 2.903 190 R HA 0.138 4.478 4.340 0.000 0.000 0.363 190 R C -1.666 174.612 176.300 -0.037 0.000 1.161 190 R CA -1.176 54.914 56.100 -0.017 0.000 1.109 190 R CB 0.682 30.988 30.300 0.011 0.000 1.399 190 R HN 0.281 nan 8.270 nan 0.000 0.587 191 P HA -0.194 nan 4.420 nan 0.000 0.215 191 P C 1.324 178.576 177.300 -0.080 0.000 1.157 191 P CA 0.833 63.885 63.100 -0.081 0.000 0.868 191 P CB 0.360 31.980 31.700 -0.132 0.000 0.788 192 L N -0.373 120.778 121.223 -0.120 0.000 2.027 192 L HA -0.005 4.335 4.340 0.000 0.000 0.206 192 L C 1.165 177.994 176.870 -0.067 0.000 1.074 192 L CA 1.745 56.509 54.840 -0.126 0.000 0.745 192 L CB -1.687 40.249 42.059 -0.205 0.000 0.898 192 L HN -0.084 nan 8.230 nan 0.000 0.433 196 M N -0.343 119.359 119.600 0.171 0.000 2.175 196 M HA -0.084 4.396 4.480 0.000 0.000 0.264 196 M C 2.182 178.743 176.300 0.434 0.000 1.063 196 M CA 1.901 57.375 55.300 0.290 0.000 1.119 196 M CB -1.091 31.628 32.600 0.197 0.000 1.377 196 M HN 0.404 nan 8.290 nan 0.000 0.415 197 Y N 1.145 121.628 120.300 0.305 0.000 2.200 197 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 197 Y C 2.418 178.392 175.900 0.124 0.000 1.137 197 Y CA 1.789 60.040 58.100 0.253 0.000 1.163 197 Y CB -0.475 38.120 38.460 0.224 0.000 0.988 197 Y HN 0.204 nan 8.280 nan 0.000 0.518 198 A N 0.004 122.889 122.820 0.107 0.000 1.933 198 A HA -0.150 4.170 4.320 0.000 0.000 0.218 198 A C 2.308 179.847 177.584 -0.075 0.000 1.175 198 A CA 1.855 53.884 52.037 -0.014 0.000 0.628 198 A CB -1.064 17.963 19.000 0.045 0.000 0.814 198 A HN 0.538 nan 8.150 nan 0.000 0.444 199 I N -1.957 118.589 120.570 -0.041 0.000 2.202 199 I HA -0.216 3.954 4.170 0.000 0.000 0.242 199 I C 2.140 178.208 176.117 -0.081 0.000 1.091 199 I CA 1.232 62.422 61.300 -0.184 0.000 1.368 199 I CB -0.314 37.613 38.000 -0.121 0.000 1.058 199 I HN 0.279 nan 8.210 nan 0.000 0.410 200 F N 0.976 120.802 119.950 -0.208 0.000 2.269 200 F HA -0.190 4.337 4.527 0.000 0.000 0.301 200 F C 2.618 178.244 175.800 -0.289 0.000 1.082 200 F CA 1.273 59.115 58.000 -0.263 0.000 1.360 200 F CB -0.498 38.204 39.000 -0.495 0.000 1.041 200 F HN 0.133 nan 8.300 nan 0.000 0.512 201 Q N -0.481 119.199 119.800 -0.201 0.000 2.062 201 Q HA -0.192 4.148 4.340 0.000 0.000 0.196 201 Q C 2.115 178.036 176.000 -0.131 0.000 0.967 201 Q CA 1.371 57.037 55.803 -0.227 0.000 0.832 201 Q CB -0.404 28.137 28.738 -0.329 0.000 0.899 201 Q HN 0.291 nan 8.270 nan 0.000 0.442 202 E N 1.590 121.725 120.200 -0.109 0.000 2.097 202 E HA -0.192 4.159 4.350 0.000 0.000 0.196 202 E C 1.548 178.132 176.600 -0.028 0.000 1.000 202 E CA 1.506 57.878 56.400 -0.047 0.000 0.804 202 E CB 0.029 29.713 29.700 -0.026 0.000 0.740 202 E HN 0.142 nan 8.360 nan 0.000 0.454 203 R N -0.341 120.122 120.500 -0.063 0.000 2.317 203 R HA 0.087 4.427 4.340 0.000 0.000 0.208 203 R C -0.007 176.245 176.300 -0.078 0.000 0.914 203 R CA 0.697 56.767 56.100 -0.051 0.000 1.060 203 R CB 0.122 30.375 30.300 -0.078 0.000 1.015 203 R HN 0.185 nan 8.270 nan 0.000 0.498 204 D N -0.480 119.865 120.400 -0.092 0.000 2.870 204 D HA -0.171 4.469 4.640 0.000 0.000 0.228 204 D C 0.474 176.722 176.300 -0.086 0.000 1.147 204 D CA 0.343 54.293 54.000 -0.083 0.000 0.757 204 D CB -0.924 39.836 40.800 -0.067 0.000 1.091 204 D HN 0.211 nan 8.370 nan 0.000 0.429 205 L N -0.483 120.673 121.223 -0.112 0.000 2.156 205 L HA -0.074 4.266 4.340 0.000 0.000 0.208 205 L C 2.338 179.285 176.870 0.128 0.000 1.095 205 L CA 0.721 55.538 54.840 -0.038 0.000 0.770 205 L CB -0.245 41.591 42.059 -0.371 0.000 0.914 205 L HN 0.300 nan 8.230 nan 0.000 0.439 206 L N -0.437 120.838 121.223 0.087 0.000 2.046 206 L HA -0.212 4.128 4.340 0.000 0.000 0.208 206 L C 2.583 179.492 176.870 0.064 0.000 1.077 206 L CA 1.432 56.330 54.840 0.097 0.000 0.747 206 L CB -0.579 41.485 42.059 0.008 0.000 0.896 206 L HN 0.189 nan 8.230 nan 0.000 0.432 207 K N -0.381 120.021 120.400 0.004 0.000 2.025 207 K HA -0.105 4.215 4.320 0.000 0.000 0.207 207 K C 2.142 178.703 176.600 -0.065 0.000 1.049 207 K CA 1.782 58.056 56.287 -0.022 0.000 0.933 207 K CB -0.392 32.084 32.500 -0.039 0.000 0.714 207 K HN 0.236 nan 8.250 nan 0.000 0.438 208 T N 0.757 115.231 114.554 -0.133 0.000 2.720 208 T HA -0.118 4.232 4.350 0.000 0.000 0.268 208 T C 1.070 175.467 174.700 -0.505 0.000 1.037 208 T CA 1.341 63.227 62.100 -0.357 0.000 1.144 208 T CB -0.148 68.414 68.868 -0.510 0.000 0.864 208 T HN 0.095 nan 8.240 nan 0.000 0.444 209 F N 0.541 120.507 119.950 0.028 0.000 2.647 209 F HA 0.442 4.969 4.527 0.000 0.000 0.300 209 F C 0.782 176.622 175.800 0.066 0.000 1.106 209 F CA -0.771 57.261 58.000 0.054 0.000 1.313 209 F CB -0.217 38.837 39.000 0.091 0.000 1.007 209 F HN -0.161 nan 8.300 nan 0.000 0.536 210 R N 1.163 121.744 120.500 0.135 0.000 3.251 210 R HA -0.193 4.147 4.340 0.000 0.000 0.249 210 R C -0.666 175.716 176.300 0.137 0.000 0.949 210 R CA 0.303 56.466 56.100 0.104 0.000 0.645 210 R CB -2.181 28.166 30.300 0.078 0.000 1.065 210 R HN 0.331 nan 8.270 nan 0.000 0.452 211 I N 0.591 121.257 120.570 0.161 0.000 2.325 211 I HA 0.053 4.223 4.170 0.000 0.000 0.291 211 I C 1.209 177.397 176.117 0.118 0.000 1.019 211 I CA -0.189 61.203 61.300 0.155 0.000 1.302 211 I CB 1.610 39.728 38.000 0.197 0.000 1.401 211 I HN 0.132 nan 8.210 nan 0.000 0.485 212 S N 4.090 119.854 115.700 0.106 0.000 2.552 212 S HA -0.046 4.424 4.470 0.000 0.000 0.289 212 S C 1.429 176.112 174.600 0.138 0.000 1.304 212 S CA 0.158 58.418 58.200 0.100 0.000 1.063 212 S CB 0.902 64.149 63.200 0.079 0.000 0.848 212 S HN 0.765 nan 8.310 nan 0.000 0.499 213 S N 3.275 119.060 115.700 0.142 0.000 2.383 213 S HA -0.110 4.360 4.470 0.000 0.000 0.227 213 S C 1.313 176.013 174.600 0.167 0.000 1.026 213 S CA 1.562 59.885 58.200 0.204 0.000 0.981 213 S CB -0.538 62.785 63.200 0.205 0.000 0.818 213 S HN 0.847 nan 8.310 nan 0.000 0.472 214 D N 0.815 121.273 120.400 0.097 0.000 2.103 214 D HA -0.027 4.614 4.640 0.000 0.000 0.199 214 D C 2.077 178.403 176.300 0.043 0.000 0.978 214 D CA 1.596 55.627 54.000 0.051 0.000 0.829 214 D CB -0.851 39.973 40.800 0.040 0.000 0.981 214 D HN 0.428 nan 8.370 nan 0.000 0.464 215 T N 0.701 115.288 114.554 0.056 0.000 2.720 215 T HA -0.177 4.173 4.350 0.000 0.000 0.268 215 T C 1.736 176.449 174.700 0.021 0.000 1.037 215 T CA 0.764 62.873 62.100 0.015 0.000 1.144 215 T CB -0.453 68.428 68.868 0.021 0.000 0.864 215 T HN 0.140 nan 8.240 nan 0.000 0.444 216 F N 1.467 121.386 119.950 -0.052 0.000 2.146 216 F HA -0.031 4.496 4.527 0.000 0.000 0.298 216 F C 1.922 177.693 175.800 -0.048 0.000 1.096 216 F CA 0.934 58.892 58.000 -0.071 0.000 1.275 216 F CB -0.207 38.765 39.000 -0.047 0.000 1.008 216 F HN 0.022 nan 8.300 nan 0.000 0.480 217 I N -0.027 120.540 120.570 -0.004 0.000 2.353 217 I HA -0.214 3.956 4.170 0.000 0.000 0.248 217 I C 2.230 178.244 176.117 -0.172 0.000 1.119 217 I CA 1.485 62.707 61.300 -0.130 0.000 1.417 217 I CB -1.740 36.191 38.000 -0.115 0.000 1.078 217 I HN 0.164 nan 8.210 nan 0.000 0.421 218 T N 0.177 114.656 114.554 -0.125 0.000 2.821 218 T HA -0.211 4.139 4.350 0.000 0.000 0.267 218 T C 1.845 176.433 174.700 -0.186 0.000 1.046 218 T CA 1.180 63.198 62.100 -0.138 0.000 1.139 218 T CB -0.451 68.343 68.868 -0.125 0.000 0.871 218 T HN 0.329 nan 8.240 nan 0.000 0.454 219 Y N 1.259 121.369 120.300 -0.316 0.000 2.200 219 Y HA -0.073 4.477 4.550 0.000 0.000 0.290 219 Y C 2.229 177.928 175.900 -0.335 0.000 1.137 219 Y CA 1.128 59.028 58.100 -0.333 0.000 1.163 219 Y CB -0.209 38.030 38.460 -0.367 0.000 0.988 219 Y HN 0.002 nan 8.280 nan 0.000 0.518 220 M N -0.307 119.099 119.600 -0.324 0.000 2.175 220 M HA -0.198 4.282 4.480 0.000 0.000 0.264 220 M C 2.127 178.255 176.300 -0.286 0.000 1.063 220 M CA 1.537 56.621 55.300 -0.359 0.000 1.119 220 M CB -0.960 31.355 32.600 -0.475 0.000 1.377 220 M HN 0.458 nan 8.290 nan 0.000 0.415 221 M N -0.966 118.490 119.600 -0.240 0.000 2.200 221 M HA -0.136 4.344 4.480 0.000 0.000 0.265 221 M C 1.885 178.095 176.300 -0.150 0.000 1.066 221 M CA 1.404 56.607 55.300 -0.162 0.000 1.127 221 M CB -0.607 31.916 32.600 -0.127 0.000 1.379 221 M HN 0.237 nan 8.290 nan 0.000 0.420 222 T N 1.075 115.499 114.554 -0.218 0.000 2.812 222 T HA -0.092 4.258 4.350 0.000 0.000 0.264 222 T C 1.691 176.269 174.700 -0.203 0.000 1.042 222 T CA 0.899 62.894 62.100 -0.175 0.000 1.140 222 T CB -0.238 68.472 68.868 -0.264 0.000 0.870 222 T HN 0.235 nan 8.240 nan 0.000 0.445 223 L N 1.603 122.558 121.223 -0.446 0.000 2.017 223 L HA -0.031 4.309 4.340 0.000 0.000 0.208 223 L C 2.466 179.304 176.870 -0.054 0.000 1.073 223 L CA 1.999 56.597 54.840 -0.404 0.000 0.745 223 L CB -0.608 41.137 42.059 -0.524 0.000 0.894 223 L HN 0.248 nan 8.230 nan 0.000 0.432 224 E N -0.733 119.437 120.200 -0.050 0.000 2.118 224 E HA -0.310 4.040 4.350 0.000 0.000 0.195 224 E C 1.785 178.427 176.600 0.070 0.000 0.992 224 E CA 1.608 58.026 56.400 0.030 0.000 0.804 224 E CB -0.242 29.415 29.700 -0.071 0.000 0.741 224 E HN 0.625 nan 8.360 nan 0.000 0.458 225 D N -1.271 119.146 120.400 0.028 0.000 2.312 225 D HA -0.112 4.529 4.640 0.000 0.000 0.211 225 D C 0.976 177.233 176.300 -0.072 0.000 0.964 225 D CA 0.754 54.749 54.000 -0.009 0.000 0.877 225 D CB 0.053 40.840 40.800 -0.022 0.000 0.924 225 D HN 0.309 nan 8.370 nan 0.000 0.515 226 H N -1.825 117.158 119.070 -0.146 0.000 2.548 226 H HA 0.174 4.730 4.556 0.000 0.000 0.265 226 H C -0.393 174.733 175.328 -0.338 0.000 0.969 226 H CA 0.201 56.103 56.048 -0.244 0.000 1.155 226 H CB -0.034 29.583 29.762 -0.242 0.000 1.394 226 H HN 0.142 nan 8.280 nan 0.000 0.570 227 Y N 0.864 121.082 120.300 -0.137 0.000 2.304 227 Y HA 0.124 4.675 4.550 0.000 0.000 0.328 227 Y C 0.582 176.371 175.900 -0.186 0.000 1.123 227 Y CA -0.564 57.474 58.100 -0.104 0.000 1.218 227 Y CB 0.600 39.029 38.460 -0.051 0.000 1.207 227 Y HN 0.216 nan 8.280 nan 0.000 0.495 228 H N 1.969 121.146 119.070 0.178 0.000 2.742 228 H HA 0.069 4.626 4.556 0.000 0.000 0.302 228 H C 0.811 176.203 175.328 0.106 0.000 1.069 228 H CA 0.303 56.418 56.048 0.113 0.000 1.446 228 H CB 1.288 31.114 29.762 0.107 0.000 1.462 228 H HN 0.794 nan 8.280 nan 0.000 0.499 229 S N 1.665 117.452 115.700 0.144 0.000 2.453 229 S HA -0.161 4.309 4.470 0.000 0.000 0.231 229 S C 1.104 175.759 174.600 0.092 0.000 1.005 229 S CA 0.745 59.000 58.200 0.091 0.000 0.949 229 S CB -0.002 63.225 63.200 0.045 0.000 0.774 229 S HN 0.694 nan 8.310 nan 0.000 0.510 230 D N 1.280 121.748 120.400 0.114 0.000 2.319 230 D HA 0.088 4.728 4.640 0.000 0.000 0.230 230 D C -0.029 176.327 176.300 0.093 0.000 1.094 230 D CA -0.157 53.894 54.000 0.086 0.000 0.856 230 D CB -0.206 40.637 40.800 0.072 0.000 0.915 230 D HN 0.264 nan 8.370 nan 0.000 0.517 231 V N 1.172 121.163 119.914 0.128 0.000 2.370 231 V HA 0.434 4.554 4.120 0.000 0.000 0.279 231 V C 1.431 177.589 176.094 0.106 0.000 1.029 231 V CA -0.339 62.042 62.300 0.135 0.000 0.870 231 V CB 1.213 33.159 31.823 0.205 0.000 0.984 231 V HN 0.200 nan 8.190 nan 0.000 0.451 232 A N 4.145 127.015 122.820 0.084 0.000 1.933 232 A HA -0.176 4.144 4.320 0.000 0.000 0.218 232 A C 1.754 179.383 177.584 0.075 0.000 1.175 232 A CA 2.017 54.092 52.037 0.063 0.000 0.628 232 A CB -0.297 18.728 19.000 0.041 0.000 0.814 232 A HN 0.944 nan 8.150 nan 0.000 0.444 233 Y N -1.482 118.754 120.300 -0.108 0.000 2.594 233 Y HA 0.220 4.770 4.550 0.000 0.000 0.283 233 Y C 0.968 176.699 175.900 -0.282 0.000 1.140 233 Y CA 0.383 58.345 58.100 -0.231 0.000 1.261 233 Y CB 0.359 38.520 38.460 -0.499 0.000 1.358 233 Y HN 0.372 nan 8.280 nan 0.000 0.513 234 H N 1.938 121.026 119.070 0.029 0.000 2.768 234 H HA 0.179 4.736 4.556 0.000 0.000 0.228 234 H C -0.611 174.793 175.328 0.127 0.000 1.812 234 H CA -0.319 55.704 56.048 -0.041 0.000 1.273 234 H CB -0.797 28.740 29.762 -0.376 0.000 1.631 234 H HN 0.414 nan 8.280 nan 0.000 0.526 235 N N -1.531 117.246 118.700 0.127 0.000 2.813 235 N HA 0.062 4.802 4.740 0.000 0.000 0.320 235 N C 1.188 176.594 175.510 -0.173 0.000 1.315 235 N CA -0.361 52.757 53.050 0.114 0.000 0.871 235 N CB 0.411 38.930 38.487 0.054 0.000 1.241 235 N HN 0.045 nan 8.380 nan 0.000 0.602 236 S N -1.190 114.332 115.700 -0.297 0.000 2.474 236 S HA -0.101 4.369 4.470 0.000 0.000 0.235 236 S C 1.535 175.889 174.600 -0.410 0.000 0.997 236 S CA 0.315 58.153 58.200 -0.604 0.000 0.949 236 S CB -0.534 62.438 63.200 -0.379 0.000 0.766 236 S HN 0.461 nan 8.310 nan 0.000 0.517 237 L N 1.900 122.974 121.223 -0.249 0.000 2.056 237 L HA -0.013 4.328 4.340 0.000 0.000 0.207 237 L C 2.494 179.280 176.870 -0.140 0.000 1.078 237 L CA 2.239 56.962 54.840 -0.194 0.000 0.749 237 L CB -1.072 40.869 42.059 -0.197 0.000 0.901 237 L HN 0.549 nan 8.230 nan 0.000 0.433 238 H N -0.593 118.304 119.070 -0.288 0.000 2.353 238 H HA -0.049 4.507 4.556 0.000 0.000 0.300 238 H C 2.011 177.153 175.328 -0.310 0.000 1.090 238 H CA 1.689 57.454 56.048 -0.472 0.000 1.327 238 H CB -0.164 29.178 29.762 -0.700 0.000 1.383 238 H HN 0.355 nan 8.280 nan 0.000 0.508 239 A N 1.020 123.526 122.820 -0.523 0.000 1.902 239 A HA -0.076 4.244 4.320 0.000 0.000 0.217 239 A C 2.644 180.035 177.584 -0.322 0.000 1.181 239 A CA 1.848 53.622 52.037 -0.438 0.000 0.623 239 A CB -1.398 17.232 19.000 -0.617 0.000 0.818 239 A HN 0.650 nan 8.150 nan 0.000 0.443 240 A N -0.155 122.481 122.820 -0.307 0.000 1.933 240 A HA -0.167 4.154 4.320 0.000 0.000 0.218 240 A C 1.836 179.318 177.584 -0.170 0.000 1.175 240 A CA 2.147 54.066 52.037 -0.197 0.000 0.628 240 A CB -0.593 18.301 19.000 -0.177 0.000 0.814 240 A HN 0.578 nan 8.150 nan 0.000 0.444 241 D N -0.512 119.754 120.400 -0.224 0.000 2.103 241 D HA -0.103 4.537 4.640 0.000 0.000 0.199 241 D C 1.760 177.906 176.300 -0.255 0.000 0.978 241 D CA 1.551 55.422 54.000 -0.216 0.000 0.829 241 D CB -0.110 40.539 40.800 -0.253 0.000 0.981 241 D HN 0.133 nan 8.370 nan 0.000 0.464 242 V N 0.801 120.513 119.914 -0.337 0.000 2.427 242 V HA -0.158 3.962 4.120 0.000 0.000 0.248 242 V C 2.601 178.593 176.094 -0.170 0.000 1.051 242 V CA 1.649 63.768 62.300 -0.301 0.000 1.048 242 V CB -0.939 30.607 31.823 -0.461 0.000 0.666 242 V HN 0.344 nan 8.190 nan 0.000 0.456 243 A N -0.753 121.993 122.820 -0.124 0.000 1.877 243 A HA -0.274 4.046 4.320 0.000 0.000 0.216 243 A C 2.274 179.886 177.584 0.046 0.000 1.186 243 A CA 1.955 53.982 52.037 -0.018 0.000 0.620 243 A CB -0.551 18.454 19.000 0.009 0.000 0.822 243 A HN 0.493 nan 8.150 nan 0.000 0.443 244 Q N 0.197 120.007 119.800 0.017 0.000 2.079 244 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 244 Q C 2.259 178.323 176.000 0.107 0.000 0.974 244 Q CA 1.992 57.846 55.803 0.085 0.000 0.840 244 Q CB -0.256 28.498 28.738 0.026 0.000 0.898 244 Q HN 0.609 nan 8.270 nan 0.000 0.430 245 S N 0.036 115.726 115.700 -0.016 0.000 2.382 245 S HA -0.094 4.376 4.470 0.000 0.000 0.228 245 S C 1.972 176.696 174.600 0.206 0.000 1.027 245 S CA 1.565 59.774 58.200 0.015 0.000 0.991 245 S CB -0.361 62.722 63.200 -0.196 0.000 0.823 245 S HN 0.431 nan 8.310 nan 0.000 0.469 246 T N 0.821 115.436 114.554 0.102 0.000 2.821 246 T HA -0.126 4.224 4.350 0.000 0.000 0.267 246 T C 1.725 176.511 174.700 0.144 0.000 1.046 246 T CA 1.649 63.799 62.100 0.084 0.000 1.139 246 T CB -0.401 68.480 68.868 0.020 0.000 0.871 246 T HN 0.628 nan 8.240 nan 0.000 0.454 247 H N 1.070 120.191 119.070 0.084 0.000 2.353 247 H HA -0.014 4.542 4.556 0.000 0.000 0.300 247 H C 1.932 177.339 175.328 0.132 0.000 1.090 247 H CA 1.453 57.556 56.048 0.092 0.000 1.327 247 H CB -0.593 29.219 29.762 0.084 0.000 1.383 247 H HN 0.149 nan 8.280 nan 0.000 0.508 248 V N 0.680 120.579 119.914 -0.025 0.000 2.307 248 V HA -0.210 3.910 4.120 0.000 0.000 0.245 248 V C 2.759 178.904 176.094 0.086 0.000 1.045 248 V CA 1.758 64.060 62.300 0.003 0.000 1.024 248 V CB -0.673 31.336 31.823 0.309 0.000 0.651 248 V HN 0.394 nan 8.190 nan 0.000 0.449 249 L N -0.657 120.676 121.223 0.183 0.000 2.131 249 L HA -0.182 4.158 4.340 0.000 0.000 0.210 249 L C 2.355 179.356 176.870 0.217 0.000 1.092 249 L CA 1.331 56.292 54.840 0.202 0.000 0.759 249 L CB -0.505 41.636 42.059 0.137 0.000 0.903 249 L HN 0.308 nan 8.230 nan 0.000 0.435 250 L N -1.150 120.159 121.223 0.143 0.000 2.275 250 L HA -0.148 4.192 4.340 0.000 0.000 0.215 250 L C 2.237 179.199 176.870 0.152 0.000 1.119 250 L CA 0.753 55.689 54.840 0.159 0.000 0.790 250 L CB -0.200 41.919 42.059 0.100 0.000 0.919 250 L HN 0.153 nan 8.230 nan 0.000 0.443 251 S N -1.477 114.267 115.700 0.073 0.000 2.575 251 S HA 0.022 4.493 4.470 0.000 0.000 0.215 251 S C 0.736 175.371 174.600 0.058 0.000 0.966 251 S CA -0.099 58.127 58.200 0.044 0.000 0.911 251 S CB -0.101 63.081 63.200 -0.031 0.000 0.780 251 S HN 0.358 nan 8.310 nan 0.000 0.514 252 T N 4.174 118.786 114.554 0.096 0.000 2.905 252 T HA 0.020 4.370 4.350 0.000 0.000 0.299 252 T C -1.614 173.105 174.700 0.033 0.000 1.024 252 T CA -0.672 61.472 62.100 0.074 0.000 1.151 252 T CB 0.397 69.339 68.868 0.123 0.000 0.987 252 T HN 0.085 nan 8.240 nan 0.000 0.535 253 P HA -0.150 nan 4.420 nan 0.000 0.217 253 P C 1.384 178.665 177.300 -0.033 0.000 1.151 253 P CA 1.109 64.202 63.100 -0.012 0.000 0.849 253 P CB -0.033 31.656 31.700 -0.019 0.000 0.787 254 A N -1.362 121.425 122.820 -0.054 0.000 2.172 254 A HA -0.049 4.271 4.320 0.000 0.000 0.216 254 A C 1.686 179.211 177.584 -0.098 0.000 1.154 254 A CA 0.989 52.972 52.037 -0.090 0.000 0.701 254 A CB -1.181 17.738 19.000 -0.135 0.000 0.789 254 A HN 0.196 nan 8.150 nan 0.000 0.465 255 L N -0.284 120.907 121.223 -0.054 0.000 2.965 255 L HA 0.163 4.503 4.340 0.000 0.000 0.254 255 L C -0.086 176.752 176.870 -0.053 0.000 1.220 255 L CA -0.429 54.372 54.840 -0.064 0.000 1.023 255 L CB -0.032 42.084 42.059 0.094 0.000 1.355 255 L HN 0.237 nan 8.230 nan 0.000 0.545 256 D N 1.301 121.675 120.400 -0.043 0.000 2.412 256 D HA 0.255 4.895 4.640 0.000 0.000 0.257 256 D C 1.232 177.502 176.300 -0.050 0.000 1.217 256 D CA 0.899 54.884 54.000 -0.024 0.000 0.897 256 D CB 0.885 41.671 40.800 -0.022 0.000 1.132 256 D HN 0.299 nan 8.370 nan 0.000 0.493 257 A N 2.464 125.269 122.820 -0.025 0.000 2.979 257 A HA -0.233 4.087 4.320 0.000 0.000 0.260 257 A C 1.667 179.194 177.584 -0.096 0.000 1.282 257 A CA 1.103 53.120 52.037 -0.034 0.000 0.971 257 A CB -2.021 16.959 19.000 -0.033 0.000 1.124 257 A HN 0.510 nan 8.150 nan 0.000 0.826 258 V N -1.583 118.205 119.914 -0.210 0.000 2.453 258 V HA 0.033 4.154 4.120 0.000 0.000 0.247 258 V C 1.193 176.998 176.094 -0.482 0.000 1.048 258 V CA 1.966 64.009 62.300 -0.429 0.000 1.049 258 V CB -0.461 30.935 31.823 -0.712 0.000 0.672 258 V HN 0.537 nan 8.190 nan 0.000 0.457 259 F N 0.529 120.494 119.950 0.026 0.000 2.425 259 F HA 0.484 5.011 4.527 0.000 0.000 0.331 259 F C 0.969 176.796 175.800 0.045 0.000 1.085 259 F CA -1.140 56.884 58.000 0.040 0.000 1.028 259 F CB 0.714 39.743 39.000 0.049 0.000 1.177 259 F HN -0.060 nan 8.300 nan 0.000 0.487 260 T N -2.209 112.501 114.554 0.260 0.000 2.788 260 T HA 0.115 4.465 4.350 0.000 0.000 0.287 260 T C 0.756 175.570 174.700 0.190 0.000 1.007 260 T CA -0.684 61.521 62.100 0.175 0.000 1.005 260 T CB 0.758 69.720 68.868 0.156 0.000 1.012 260 T HN 0.492 nan 8.240 nan 0.000 0.530 261 D N -0.107 120.395 120.400 0.170 0.000 2.144 261 D HA -0.073 4.567 4.640 0.000 0.000 0.199 261 D C 1.906 178.421 176.300 0.359 0.000 0.984 261 D CA 0.672 54.808 54.000 0.226 0.000 0.834 261 D CB -0.281 40.597 40.800 0.130 0.000 0.955 261 D HN 0.406 nan 8.370 nan 0.000 0.465 262 L N 1.274 122.714 121.223 0.362 0.000 2.046 262 L HA -0.145 4.195 4.340 0.000 0.000 0.208 262 L C 1.962 178.836 176.870 0.008 0.000 1.077 262 L CA 1.736 56.657 54.840 0.134 0.000 0.747 262 L CB -0.334 41.793 42.059 0.113 0.000 0.896 262 L HN -0.101 nan 8.230 nan 0.000 0.432 263 E N -0.502 119.748 120.200 0.083 0.000 2.072 263 E HA -0.206 4.145 4.350 0.000 0.000 0.191 263 E C 2.236 178.815 176.600 -0.034 0.000 0.985 263 E CA 1.665 58.088 56.400 0.039 0.000 0.801 263 E CB -0.187 29.585 29.700 0.120 0.000 0.750 263 E HN 0.535 nan 8.360 nan 0.000 0.452 264 I N 0.600 121.179 120.570 0.015 0.000 2.208 264 I HA -0.268 3.903 4.170 0.000 0.000 0.245 264 I C 2.355 178.460 176.117 -0.020 0.000 1.097 264 I CA 0.568 61.865 61.300 -0.005 0.000 1.363 264 I CB -0.160 37.876 38.000 0.060 0.000 1.051 264 I HN 0.172 nan 8.210 nan 0.000 0.413 265 L N 1.171 122.369 121.223 -0.041 0.000 2.017 265 L HA -0.177 4.163 4.340 0.000 0.000 0.208 265 L C 2.570 179.461 176.870 0.036 0.000 1.073 265 L CA 2.243 57.033 54.840 -0.083 0.000 0.745 265 L CB -0.823 41.039 42.059 -0.329 0.000 0.894 265 L HN 0.193 nan 8.230 nan 0.000 0.432 266 A N -0.504 122.297 122.820 -0.031 0.000 1.908 266 A HA -0.126 4.194 4.320 0.000 0.000 0.218 266 A C 2.437 180.104 177.584 0.139 0.000 1.181 266 A CA 2.001 54.074 52.037 0.059 0.000 0.627 266 A CB -1.204 17.800 19.000 0.007 0.000 0.818 266 A HN 0.618 nan 8.150 nan 0.000 0.445 267 A N -0.306 122.545 122.820 0.052 0.000 1.898 267 A HA -0.009 4.311 4.320 0.000 0.000 0.216 267 A C 2.091 179.725 177.584 0.083 0.000 1.181 267 A CA 1.486 53.538 52.037 0.025 0.000 0.620 267 A CB -0.547 18.405 19.000 -0.079 0.000 0.819 267 A HN 0.466 nan 8.150 nan 0.000 0.442 268 I N -1.902 118.749 120.570 0.134 0.000 2.315 268 I HA -0.168 4.002 4.170 0.000 0.000 0.248 268 I C 2.262 178.547 176.117 0.280 0.000 1.117 268 I CA 1.198 62.618 61.300 0.199 0.000 1.404 268 I CB -0.265 37.876 38.000 0.236 0.000 1.071 268 I HN 0.435 nan 8.210 nan 0.000 0.419 269 F N 1.695 121.780 119.950 0.224 0.000 2.186 269 F HA -0.182 4.345 4.527 0.001 0.000 0.299 269 F C 2.425 178.308 175.800 0.137 0.000 1.090 269 F CA 1.249 59.382 58.000 0.223 0.000 1.307 269 F CB -0.294 38.882 39.000 0.292 0.000 1.019 269 F HN 0.005 nan 8.300 nan 0.000 0.489 270 A N 0.530 123.428 122.820 0.132 0.000 1.902 270 A HA -0.072 4.248 4.320 0.000 0.000 0.217 270 A C 2.438 180.024 177.584 0.004 0.000 1.181 270 A CA 1.811 53.876 52.037 0.046 0.000 0.623 270 A CB -1.579 17.490 19.000 0.115 0.000 0.818 270 A HN 0.501 nan 8.150 nan 0.000 0.443 271 A N -0.115 122.704 122.820 -0.002 0.000 1.877 271 A HA 0.132 4.453 4.320 0.000 0.000 0.216 271 A C 2.515 180.126 177.584 0.044 0.000 1.186 271 A CA 2.216 54.221 52.037 -0.054 0.000 0.620 271 A CB -1.057 17.900 19.000 -0.071 0.000 0.822 271 A HN 1.099 nan 8.150 nan 0.000 0.443 272 A N 0.295 123.107 122.820 -0.015 0.000 1.933 272 A HA -0.042 4.278 4.320 0.000 0.000 0.218 272 A C 2.064 179.635 177.584 -0.022 0.000 1.175 272 A CA 1.546 53.558 52.037 -0.042 0.000 0.628 272 A CB -0.704 18.262 19.000 -0.057 0.000 0.814 272 A HN 1.056 nan 8.150 nan 0.000 0.444 273 I N -3.337 117.139 120.570 -0.157 0.000 3.603 273 I HA 0.014 4.185 4.170 0.000 0.000 0.297 273 I C 2.025 178.098 176.117 -0.072 0.000 1.269 273 I CA 0.887 62.082 61.300 -0.174 0.000 1.361 273 I CB -0.571 37.151 38.000 -0.462 0.000 1.063 273 I HN 0.477 nan 8.210 nan 0.000 0.448 274 H N 0.973 120.004 119.070 -0.064 0.000 2.492 274 H HA -0.149 4.407 4.556 0.000 0.000 0.296 274 H C 0.142 175.382 175.328 -0.147 0.000 1.095 274 H CA 1.673 57.709 56.048 -0.020 0.000 1.281 274 H CB -0.269 29.502 29.762 0.014 0.000 1.374 274 H HN 0.421 nan 8.280 nan 0.000 0.545 275 D N 0.900 120.780 120.400 -0.866 0.000 2.563 275 D HA 0.128 4.769 4.640 0.000 0.000 0.237 275 D C -0.182 175.515 176.300 -1.006 0.000 1.282 275 D CA -0.291 53.027 54.000 -1.137 0.000 0.816 275 D CB 0.810 41.372 40.800 -0.396 0.000 1.066 275 D HN 0.100 nan 8.370 nan 0.000 0.501 276 V N 1.455 120.780 119.914 -0.982 0.000 2.673 276 V HA -0.016 4.104 4.120 0.000 0.000 0.303 276 V C 0.718 176.611 176.094 -0.335 0.000 1.046 276 V CA 0.757 62.356 62.300 -1.169 0.000 1.126 276 V CB 0.860 32.229 31.823 -0.757 0.000 0.934 276 V HN 0.360 nan 8.190 nan 0.000 0.487 277 D N 3.157 123.393 120.400 -0.274 0.000 2.870 277 D HA -0.224 4.416 4.640 0.000 0.000 0.228 277 D C 0.140 176.691 176.300 0.418 0.000 1.147 277 D CA 1.185 55.302 54.000 0.195 0.000 0.757 277 D CB -1.473 39.489 40.800 0.271 0.000 1.091 277 D HN 0.844 nan 8.370 nan 0.000 0.429 278 H N 0.032 119.260 119.070 0.263 0.000 2.929 278 H HA 0.169 4.725 4.556 0.000 0.000 0.317 278 H C -1.527 173.896 175.328 0.159 0.000 1.031 278 H CA -0.417 55.785 56.048 0.257 0.000 1.466 278 H CB 1.318 31.164 29.762 0.139 0.000 1.482 278 H HN 0.138 nan 8.280 nan 0.000 0.561 279 P HA 0.109 nan 4.420 nan 0.000 0.255 279 P C 0.614 177.960 177.300 0.077 0.000 1.248 279 P CA 1.033 64.101 63.100 -0.054 0.000 0.807 279 P CB 0.595 32.232 31.700 -0.105 0.000 1.150 280 G N -0.270 108.755 108.800 0.373 0.000 2.141 280 G HA2 -0.145 3.815 3.960 0.000 0.000 0.242 280 G HA3 -0.145 3.815 3.960 0.000 0.000 0.242 280 G C 0.008 175.025 174.900 0.195 0.000 0.982 280 G CA 0.051 45.348 45.100 0.327 0.000 0.662 280 G HN 0.560 nan 8.290 nan 0.000 0.527 281 V N -2.230 117.760 119.914 0.126 0.000 3.102 281 V HA 0.977 5.097 4.120 0.000 0.000 0.312 281 V C 0.474 176.611 176.094 0.071 0.000 1.135 281 V CA -0.083 62.199 62.300 -0.030 0.000 1.022 281 V CB 1.579 33.189 31.823 -0.355 0.000 1.056 281 V HN 1.360 nan 8.190 nan 0.000 0.436 282 S N 0.847 116.588 115.700 0.069 0.000 2.693 282 S HA 0.381 4.852 4.470 0.000 0.000 0.276 282 S C 0.687 175.337 174.600 0.083 0.000 1.192 282 S CA -0.361 57.889 58.200 0.083 0.000 0.994 282 S CB 0.838 64.064 63.200 0.044 0.000 1.012 282 S HN 0.784 nan 8.310 nan 0.000 0.550 283 N N 0.678 119.405 118.700 0.046 0.000 2.104 283 N HA -0.146 4.594 4.740 0.000 0.000 0.190 283 N C 1.681 177.218 175.510 0.045 0.000 1.024 283 N CA 1.474 54.540 53.050 0.027 0.000 0.853 283 N CB -0.713 37.784 38.487 0.016 0.000 1.008 283 N HN 0.726 nan 8.380 nan 0.000 0.424 284 Q N 0.045 119.879 119.800 0.056 0.000 2.119 284 Q HA 0.006 4.346 4.340 0.000 0.000 0.201 284 Q C 1.802 177.841 176.000 0.066 0.000 0.972 284 Q CA 1.008 56.838 55.803 0.045 0.000 0.847 284 Q CB -0.523 28.235 28.738 0.034 0.000 0.903 284 Q HN 0.406 nan 8.270 nan 0.000 0.433 285 F N -0.315 119.616 119.950 -0.031 0.000 2.134 285 F HA -0.113 4.415 4.527 0.000 0.000 0.299 285 F C 1.465 177.247 175.800 -0.029 0.000 1.097 285 F CA 1.147 59.130 58.000 -0.027 0.000 1.264 285 F CB -0.025 38.962 39.000 -0.022 0.000 1.001 285 F HN 0.085 nan 8.300 nan 0.000 0.479 286 L N -0.191 121.102 121.223 0.117 0.000 2.093 286 L HA -0.208 4.132 4.340 0.000 0.000 0.208 286 L C 2.433 179.254 176.870 -0.082 0.000 1.085 286 L CA 1.206 56.050 54.840 0.007 0.000 0.755 286 L CB -0.614 41.468 42.059 0.038 0.000 0.904 286 L HN 0.180 nan 8.230 nan 0.000 0.435 287 I N 0.016 120.554 120.570 -0.054 0.000 2.202 287 I HA -0.267 3.903 4.170 0.000 0.000 0.242 287 I C 2.015 178.073 176.117 -0.098 0.000 1.091 287 I CA 1.128 62.394 61.300 -0.057 0.000 1.368 287 I CB -0.321 37.663 38.000 -0.026 0.000 1.058 287 I HN 0.342 nan 8.210 nan 0.000 0.410 288 N N 0.251 118.871 118.700 -0.134 0.000 2.381 288 N HA -0.100 4.641 4.740 0.000 0.000 0.182 288 N C 1.513 176.887 175.510 -0.226 0.000 1.025 288 N CA 1.643 54.598 53.050 -0.158 0.000 0.888 288 N CB -0.409 37.989 38.487 -0.148 0.000 0.965 288 N HN 0.453 nan 8.380 nan 0.000 0.438 289 T N -2.106 112.251 114.554 -0.328 0.000 3.163 289 T HA 0.133 4.484 4.350 0.000 0.000 0.252 289 T C 0.171 174.758 174.700 -0.189 0.000 1.056 289 T CA -0.517 61.387 62.100 -0.326 0.000 0.947 289 T CB -0.160 68.388 68.868 -0.533 0.000 1.016 289 T HN -0.015 nan 8.240 nan 0.000 0.554 290 N N 2.371 120.986 118.700 -0.141 0.000 2.705 290 N HA -0.156 4.584 4.740 0.000 0.000 0.255 290 N C 0.058 175.519 175.510 -0.082 0.000 1.008 290 N CA 1.098 54.092 53.050 -0.092 0.000 0.742 290 N CB -1.710 36.731 38.487 -0.076 0.000 0.906 290 N HN 0.907 nan 8.380 nan 0.000 0.541 291 S N -1.042 114.608 115.700 -0.084 0.000 2.603 291 S HA 0.243 4.713 4.470 0.000 0.000 0.268 291 S C 1.348 175.916 174.600 -0.054 0.000 1.317 291 S CA -0.617 57.545 58.200 -0.062 0.000 1.012 291 S CB 1.819 64.989 63.200 -0.049 0.000 0.926 291 S HN 0.129 nan 8.310 nan 0.000 0.539 292 E N 0.767 120.936 120.200 -0.052 0.000 2.110 292 E HA -0.087 4.263 4.350 0.000 0.000 0.193 292 E C 1.863 178.422 176.600 -0.068 0.000 0.988 292 E CA 0.899 57.264 56.400 -0.058 0.000 0.804 292 E CB -0.406 29.263 29.700 -0.052 0.000 0.745 292 E HN 0.669 nan 8.360 nan 0.000 0.458 293 L N 0.303 121.488 121.223 -0.063 0.000 2.083 293 L HA -0.149 4.191 4.340 0.000 0.000 0.209 293 L C 2.463 179.354 176.870 0.035 0.000 1.083 293 L CA 1.068 55.892 54.840 -0.028 0.000 0.752 293 L CB -0.407 41.606 42.059 -0.076 0.000 0.899 293 L HN 0.077 nan 8.230 nan 0.000 0.433 294 A N -0.423 122.399 122.820 0.003 0.000 1.929 294 A HA -0.128 4.192 4.320 0.000 0.000 0.216 294 A C 2.174 179.755 177.584 -0.004 0.000 1.176 294 A CA 0.880 52.927 52.037 0.017 0.000 0.628 294 A CB -0.400 18.593 19.000 -0.011 0.000 0.816 294 A HN 0.265 nan 8.150 nan 0.000 0.444 295 L N -1.003 120.197 121.223 -0.039 0.000 2.046 295 L HA -0.203 4.137 4.340 0.000 0.000 0.208 295 L C 2.718 179.533 176.870 -0.092 0.000 1.077 295 L CA 2.385 57.192 54.840 -0.055 0.000 0.747 295 L CB -0.869 41.155 42.059 -0.059 0.000 0.896 295 L HN 0.660 nan 8.230 nan 0.000 0.432 296 M N -1.133 118.375 119.600 -0.153 0.000 2.117 296 M HA -0.250 4.231 4.480 0.000 0.000 0.262 296 M C 1.429 177.466 176.300 -0.438 0.000 1.065 296 M CA 1.906 57.011 55.300 -0.326 0.000 1.114 296 M CB -0.135 32.187 32.600 -0.463 0.000 1.361 296 M HN 0.070 nan 8.290 nan 0.000 0.408 297 Y N 1.184 121.473 120.300 -0.018 0.000 2.532 297 Y HA 0.260 4.810 4.550 0.000 0.000 0.283 297 Y C 0.307 176.200 175.900 -0.013 0.000 1.181 297 Y CA -0.538 57.555 58.100 -0.012 0.000 1.256 297 Y CB -0.597 37.854 38.460 -0.014 0.000 1.112 297 Y HN 0.376 nan 8.280 nan 0.000 0.521 298 N N 1.405 120.140 118.700 0.058 0.000 2.716 298 N HA -0.263 4.477 4.740 0.000 0.000 0.250 298 N C -0.501 175.038 175.510 0.049 0.000 1.033 298 N CA 1.442 54.515 53.050 0.038 0.000 0.727 298 N CB -0.986 37.519 38.487 0.031 0.000 0.950 298 N HN 0.503 nan 8.380 nan 0.000 0.541 299 D N -2.119 118.314 120.400 0.055 0.000 3.006 299 D HA -0.224 4.416 4.640 0.000 0.000 0.208 299 D C 0.206 176.531 176.300 0.041 0.000 1.116 299 D CA 1.903 55.926 54.000 0.038 0.000 0.998 299 D CB -0.771 40.039 40.800 0.017 0.000 1.124 299 D HN 0.752 nan 8.370 nan 0.000 0.413 300 E N 0.021 120.257 120.200 0.059 0.000 2.151 300 E HA 0.516 4.866 4.350 0.000 0.000 0.275 300 E C -0.291 176.318 176.600 0.016 0.000 0.936 300 E CA -0.417 56.006 56.400 0.039 0.000 0.777 300 E CB 0.947 30.673 29.700 0.043 0.000 1.108 300 E HN 0.016 nan 8.360 nan 0.000 0.401 301 S N 2.642 118.339 115.700 -0.006 0.000 3.378 301 S HA -0.171 4.299 4.470 0.000 0.000 0.365 301 S C 1.200 175.727 174.600 -0.120 0.000 0.951 301 S CA 0.441 58.616 58.200 -0.042 0.000 1.274 301 S CB -1.406 61.772 63.200 -0.037 0.000 0.915 301 S HN 0.485 nan 8.310 nan 0.000 0.513 302 V N 0.901 120.766 119.914 -0.081 0.000 2.233 302 V HA -0.256 3.865 4.120 0.000 0.000 0.247 302 V C 2.233 178.171 176.094 -0.260 0.000 1.050 302 V CA 2.496 64.736 62.300 -0.100 0.000 1.010 302 V CB -0.446 31.371 31.823 -0.010 0.000 0.637 302 V HN 0.706 nan 8.190 nan 0.000 0.444 303 L N -0.638 120.438 121.223 -0.246 0.000 2.056 303 L HA -0.163 4.177 4.340 0.000 0.000 0.207 303 L C 2.619 179.080 176.870 -0.681 0.000 1.078 303 L CA 1.409 55.981 54.840 -0.446 0.000 0.749 303 L CB -0.559 41.282 42.059 -0.365 0.000 0.901 303 L HN 0.342 nan 8.230 nan 0.000 0.433 304 E N -0.003 120.010 120.200 -0.311 0.000 2.077 304 E HA -0.179 4.171 4.350 0.000 0.000 0.193 304 E C 1.976 178.459 176.600 -0.195 0.000 0.989 304 E CA 0.887 57.221 56.400 -0.111 0.000 0.800 304 E CB -0.232 29.485 29.700 0.027 0.000 0.746 304 E HN 0.337 nan 8.360 nan 0.000 0.452 305 N N 0.012 118.499 118.700 -0.354 0.000 2.069 305 N HA -0.195 4.545 4.740 0.000 0.000 0.191 305 N C 1.838 177.057 175.510 -0.485 0.000 1.031 305 N CA 1.371 54.115 53.050 -0.509 0.000 0.852 305 N CB -0.309 37.567 38.487 -1.019 0.000 1.018 305 N HN 0.271 nan 8.380 nan 0.000 0.423 306 H N 0.793 119.467 119.070 -0.660 0.000 2.353 306 H HA -0.063 4.493 4.556 0.000 0.000 0.300 306 H C 1.803 177.038 175.328 -0.156 0.000 1.090 306 H CA 1.790 57.656 56.048 -0.304 0.000 1.327 306 H CB -0.133 29.474 29.762 -0.259 0.000 1.383 306 H HN 0.317 nan 8.280 nan 0.000 0.508 307 H N -0.146 118.838 119.070 -0.144 0.000 2.387 307 H HA -0.091 4.465 4.556 0.000 0.000 0.299 307 H C 2.588 177.841 175.328 -0.125 0.000 1.090 307 H CA 1.388 57.324 56.048 -0.187 0.000 1.332 307 H CB -0.472 29.227 29.762 -0.105 0.000 1.386 307 H HN 0.367 nan 8.280 nan 0.000 0.516 308 L N 0.141 121.409 121.223 0.075 0.000 2.056 308 L HA -0.101 4.240 4.340 0.000 0.000 0.207 308 L C 2.837 179.839 176.870 0.221 0.000 1.078 308 L CA 0.942 55.897 54.840 0.192 0.000 0.749 308 L CB -0.458 41.726 42.059 0.207 0.000 0.901 308 L HN 0.216 nan 8.230 nan 0.000 0.433 309 A N -0.528 122.348 122.820 0.093 0.000 1.933 309 A HA -0.138 4.182 4.320 0.000 0.000 0.218 309 A C 2.298 179.923 177.584 0.069 0.000 1.175 309 A CA 1.764 53.876 52.037 0.125 0.000 0.628 309 A CB -0.705 18.392 19.000 0.162 0.000 0.814 309 A HN 0.208 nan 8.150 nan 0.000 0.444 310 V N -0.278 119.585 119.914 -0.086 0.000 2.323 310 V HA -0.102 4.018 4.120 0.000 0.000 0.244 310 V C 2.836 178.879 176.094 -0.086 0.000 1.041 310 V CA 1.726 63.950 62.300 -0.126 0.000 1.025 310 V CB -1.469 30.199 31.823 -0.258 0.000 0.656 310 V HN 0.584 nan 8.190 nan 0.000 0.451 311 G N -0.439 108.321 108.800 -0.066 0.000 2.459 311 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 311 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 311 G C 1.478 176.411 174.900 0.056 0.000 1.183 311 G CA 1.015 46.076 45.100 -0.064 0.000 0.776 311 G HN 0.454 nan 8.290 nan 0.000 0.552 312 F N 0.742 120.812 119.950 0.200 0.000 2.259 312 F HA 0.170 4.698 4.527 0.000 0.000 0.298 312 F C 2.558 178.439 175.800 0.135 0.000 1.088 312 F CA 1.080 59.204 58.000 0.207 0.000 1.358 312 F CB 0.065 39.168 39.000 0.171 0.000 1.040 312 F HN -0.002 nan 8.300 nan 0.000 0.505 313 K N 0.855 121.396 120.400 0.235 0.000 2.148 313 K HA -0.102 4.218 4.320 0.000 0.000 0.204 313 K C 1.931 178.590 176.600 0.097 0.000 1.050 313 K CA 1.063 57.436 56.287 0.143 0.000 0.942 313 K CB -0.483 32.073 32.500 0.093 0.000 0.724 313 K HN 0.313 nan 8.250 nan 0.000 0.446 314 L N 0.759 122.017 121.223 0.059 0.000 2.275 314 L HA -0.097 4.244 4.340 0.000 0.000 0.215 314 L C 2.035 179.006 176.870 0.169 0.000 1.119 314 L CA 0.480 55.328 54.840 0.014 0.000 0.790 314 L CB -0.145 41.776 42.059 -0.229 0.000 0.919 314 L HN 0.093 nan 8.230 nan 0.000 0.443 315 L N -1.016 120.331 121.223 0.207 0.000 2.554 315 L HA -0.051 4.289 4.340 0.000 0.000 0.226 315 L C 2.428 179.344 176.870 0.077 0.000 1.137 315 L CA 0.026 54.914 54.840 0.080 0.000 0.863 315 L CB -0.279 41.769 42.059 -0.019 0.000 0.985 315 L HN 0.278 nan 8.230 nan 0.000 0.451 316 Q N 0.604 120.468 119.800 0.106 0.000 2.079 316 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 316 Q C 0.472 176.523 176.000 0.085 0.000 0.974 316 Q CA 0.814 56.673 55.803 0.095 0.000 0.840 316 Q CB -0.037 28.759 28.738 0.095 0.000 0.898 316 Q HN 0.538 nan 8.270 nan 0.000 0.430 317 E N 1.334 121.592 120.200 0.097 0.000 2.415 317 E HA -0.066 4.284 4.350 0.000 0.000 0.263 317 E C 0.616 177.297 176.600 0.135 0.000 0.995 317 E CA -0.043 56.440 56.400 0.138 0.000 0.915 317 E CB 0.599 30.430 29.700 0.219 0.000 0.951 317 E HN 0.243 nan 8.360 nan 0.000 0.449 318 E N 2.079 122.362 120.200 0.139 0.000 2.110 318 E HA -0.168 4.182 4.350 0.000 0.000 0.193 318 E C 1.103 177.781 176.600 0.129 0.000 0.988 318 E CA 0.767 57.232 56.400 0.109 0.000 0.804 318 E CB 0.071 29.823 29.700 0.087 0.000 0.745 318 E HN 0.506 nan 8.360 nan 0.000 0.458 322 I N -1.155 119.112 120.570 -0.504 0.000 2.614 322 I HA 0.042 4.212 4.170 0.000 0.000 0.258 322 I C 0.702 176.660 176.117 -0.265 0.000 1.189 322 I CA 0.777 61.818 61.300 -0.433 0.000 1.462 322 I CB -0.346 37.284 38.000 -0.616 0.000 1.092 322 I HN 0.053 nan 8.210 nan 0.000 0.442 323 F N 0.896 120.750 119.950 -0.161 0.000 2.645 323 F HA 0.337 4.864 4.527 0.000 0.000 0.300 323 F C 1.968 177.741 175.800 -0.045 0.000 1.115 323 F CA -0.411 57.515 58.000 -0.124 0.000 1.355 323 F CB -0.672 38.208 39.000 -0.201 0.000 1.026 323 F HN 0.080 nan 8.300 nan 0.000 0.536 324 M N 0.362 120.025 119.600 0.106 0.000 2.202 324 M HA -0.234 4.246 4.480 0.000 0.000 0.262 324 M C 1.149 177.508 176.300 0.098 0.000 1.063 324 M CA 1.718 57.068 55.300 0.085 0.000 1.097 324 M CB -0.075 32.556 32.600 0.053 0.000 1.382 324 M HN 0.067 nan 8.290 nan 0.000 0.413 325 N N 0.399 119.173 118.700 0.124 0.000 2.336 325 N HA 0.191 4.931 4.740 0.000 0.000 0.189 325 N C 0.110 175.705 175.510 0.141 0.000 1.113 325 N CA 0.165 53.288 53.050 0.121 0.000 0.858 325 N CB 0.152 38.712 38.487 0.121 0.000 0.970 325 N HN 0.365 nan 8.380 nan 0.000 0.471 326 L N 1.058 122.375 121.223 0.157 0.000 2.472 326 L HA 0.177 4.517 4.340 0.000 0.000 0.260 326 L C 1.375 178.296 176.870 0.084 0.000 1.209 326 L CA -0.335 54.590 54.840 0.141 0.000 0.817 326 L CB -0.013 42.083 42.059 0.061 0.000 1.106 326 L HN 0.038 nan 8.230 nan 0.000 0.479 327 T N -2.286 112.309 114.554 0.068 0.000 2.766 327 T HA 0.078 4.428 4.350 0.000 0.000 0.295 327 T C 0.956 175.669 174.700 0.023 0.000 1.024 327 T CA -0.517 61.608 62.100 0.042 0.000 1.018 327 T CB 1.282 70.170 68.868 0.035 0.000 1.002 327 T HN 0.724 nan 8.240 nan 0.000 0.532 328 K N 0.343 120.753 120.400 0.016 0.000 2.032 328 K HA -0.194 4.126 4.320 0.000 0.000 0.209 328 K C 2.233 178.827 176.600 -0.010 0.000 1.048 328 K CA 1.666 57.956 56.287 0.005 0.000 0.927 328 K CB -0.275 32.228 32.500 0.005 0.000 0.712 328 K HN 0.573 nan 8.250 nan 0.000 0.441 329 K N 1.183 121.577 120.400 -0.010 0.000 2.057 329 K HA -0.156 4.164 4.320 0.000 0.000 0.207 329 K C 2.017 178.596 176.600 -0.034 0.000 1.049 329 K CA 1.748 58.021 56.287 -0.023 0.000 0.931 329 K CB -0.114 32.376 32.500 -0.017 0.000 0.714 329 K HN 0.291 nan 8.250 nan 0.000 0.440 330 Q N -0.448 119.339 119.800 -0.022 0.000 2.119 330 Q HA -0.091 4.250 4.340 0.000 0.000 0.201 330 Q C 2.282 178.218 176.000 -0.107 0.000 0.972 330 Q CA 1.286 57.065 55.803 -0.040 0.000 0.847 330 Q CB -0.096 28.648 28.738 0.009 0.000 0.903 330 Q HN 0.264 nan 8.270 nan 0.000 0.433 331 R N 0.535 120.981 120.500 -0.090 0.000 2.073 331 R HA -0.131 4.209 4.340 0.000 0.000 0.229 331 R C 2.131 178.376 176.300 -0.091 0.000 1.120 331 R CA 1.227 57.260 56.100 -0.112 0.000 0.967 331 R CB 0.094 30.375 30.300 -0.031 0.000 0.862 331 R HN 0.289 nan 8.270 nan 0.000 0.436 332 Q N -0.963 118.796 119.800 -0.069 0.000 2.084 332 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 332 Q C 1.827 177.778 176.000 -0.083 0.000 0.978 332 Q CA 2.169 57.928 55.803 -0.072 0.000 0.844 332 Q CB 0.119 28.819 28.738 -0.063 0.000 0.898 332 Q HN 0.279 nan 8.270 nan 0.000 0.426 333 T N 1.027 115.528 114.554 -0.088 0.000 2.821 333 T HA -0.105 4.246 4.350 0.000 0.000 0.267 333 T C 1.702 176.365 174.700 -0.062 0.000 1.046 333 T CA 0.800 62.846 62.100 -0.090 0.000 1.139 333 T CB -0.134 68.681 68.868 -0.088 0.000 0.871 333 T HN 0.233 nan 8.240 nan 0.000 0.454 334 L N 0.766 121.922 121.223 -0.112 0.000 2.027 334 L HA 0.004 4.344 4.340 0.000 0.000 0.206 334 L C 2.703 179.571 176.870 -0.003 0.000 1.074 334 L CA 1.505 56.262 54.840 -0.140 0.000 0.745 334 L CB -0.246 41.571 42.059 -0.403 0.000 0.898 334 L HN 0.061 nan 8.230 nan 0.000 0.433 335 R N 0.178 120.678 120.500 -0.001 0.000 2.080 335 R HA -0.274 4.066 4.340 0.000 0.000 0.236 335 R C 2.475 178.778 176.300 0.005 0.000 1.137 335 R CA 2.258 58.364 56.100 0.009 0.000 0.943 335 R CB -0.335 29.845 30.300 -0.200 0.000 0.846 335 R HN 0.364 nan 8.270 nan 0.000 0.431 336 K N 0.151 120.542 120.400 -0.014 0.000 2.063 336 K HA -0.184 4.137 4.320 0.000 0.000 0.208 336 K C 2.112 178.774 176.600 0.104 0.000 1.048 336 K CA 2.041 58.342 56.287 0.023 0.000 0.928 336 K CB -0.092 32.406 32.500 -0.004 0.000 0.713 336 K HN 0.240 nan 8.250 nan 0.000 0.442 337 M N 0.346 120.024 119.600 0.130 0.000 2.175 337 M HA -0.143 4.337 4.480 0.000 0.000 0.264 337 M C 2.166 178.559 176.300 0.155 0.000 1.063 337 M CA 1.160 56.558 55.300 0.164 0.000 1.119 337 M CB -0.041 32.650 32.600 0.152 0.000 1.377 337 M HN 0.017 nan 8.290 nan 0.000 0.415 338 V N 0.705 120.744 119.914 0.208 0.000 2.270 338 V HA -0.260 3.860 4.120 0.000 0.000 0.245 338 V C 2.207 178.465 176.094 0.273 0.000 1.043 338 V CA 1.752 64.234 62.300 0.302 0.000 1.014 338 V CB -0.517 31.634 31.823 0.546 0.000 0.645 338 V HN 0.391 nan 8.190 nan 0.000 0.447 339 I N 0.413 121.127 120.570 0.240 0.000 2.163 339 I HA -0.284 3.886 4.170 0.000 0.000 0.243 339 I C 2.516 178.706 176.117 0.122 0.000 1.085 339 I CA 2.113 63.512 61.300 0.165 0.000 1.347 339 I CB -0.465 37.574 38.000 0.066 0.000 1.044 339 I HN 0.407 nan 8.210 nan 0.000 0.408 340 D N 0.745 121.210 120.400 0.109 0.000 2.123 340 D HA -0.218 4.422 4.640 0.000 0.000 0.196 340 D C 2.266 178.611 176.300 0.076 0.000 0.992 340 D CA 1.698 55.750 54.000 0.085 0.000 0.833 340 D CB -0.018 40.839 40.800 0.095 0.000 0.954 340 D HN 0.277 nan 8.370 nan 0.000 0.455 341 M N -0.389 119.266 119.600 0.090 0.000 2.132 341 M HA -0.121 4.359 4.480 0.000 0.000 0.263 341 M C 2.391 178.745 176.300 0.090 0.000 1.065 341 M CA 0.741 56.084 55.300 0.072 0.000 1.122 341 M CB 0.086 32.725 32.600 0.065 0.000 1.365 341 M HN -0.077 nan 8.290 nan 0.000 0.411 342 V N 0.593 120.584 119.914 0.128 0.000 2.379 342 V HA -0.225 3.896 4.120 0.000 0.000 0.245 342 V C 2.252 178.427 176.094 0.134 0.000 1.044 342 V CA 1.420 63.816 62.300 0.161 0.000 1.036 342 V CB -0.652 31.286 31.823 0.190 0.000 0.664 342 V HN 0.456 nan 8.190 nan 0.000 0.453 343 L N 0.451 121.730 121.223 0.094 0.000 2.127 343 L HA -0.167 4.173 4.340 0.000 0.000 0.211 343 L C 2.502 179.399 176.870 0.045 0.000 1.089 343 L CA 1.550 56.425 54.840 0.058 0.000 0.757 343 L CB -0.674 41.409 42.059 0.040 0.000 0.899 343 L HN 0.386 nan 8.230 nan 0.000 0.434 344 A N -0.478 122.365 122.820 0.037 0.000 2.239 344 A HA -0.087 4.233 4.320 0.000 0.000 0.209 344 A C 2.105 179.670 177.584 -0.031 0.000 1.171 344 A CA 1.316 53.346 52.037 -0.012 0.000 0.768 344 A CB -0.709 18.278 19.000 -0.023 0.000 0.790 344 A HN 0.514 nan 8.150 nan 0.000 0.478 345 T N -2.666 111.933 114.554 0.075 0.000 3.129 345 T HA 0.033 4.383 4.350 0.000 0.000 0.251 345 T C 0.402 175.202 174.700 0.166 0.000 1.117 345 T CA 0.301 62.500 62.100 0.165 0.000 1.034 345 T CB -0.344 68.701 68.868 0.294 0.000 0.968 345 T HN 0.282 nan 8.240 nan 0.000 0.526 346 D N 1.397 121.855 120.400 0.097 0.000 2.358 346 D HA 0.088 4.728 4.640 0.000 0.000 0.258 346 D C 1.201 177.548 176.300 0.079 0.000 1.223 346 D CA -0.418 53.638 54.000 0.092 0.000 0.886 346 D CB 0.704 41.535 40.800 0.053 0.000 1.120 346 D HN -0.058 nan 8.370 nan 0.000 0.482 347 M N 2.586 122.265 119.600 0.131 0.000 2.267 347 M HA -0.166 4.314 4.480 0.000 0.000 0.263 347 M C 1.966 178.349 176.300 0.139 0.000 1.063 347 M CA 0.902 56.296 55.300 0.158 0.000 1.090 347 M CB -1.141 31.559 32.600 0.167 0.000 1.392 347 M HN 0.539 nan 8.290 nan 0.000 0.422 348 S N -0.423 115.334 115.700 0.095 0.000 2.547 348 S HA -0.068 4.402 4.470 0.000 0.000 0.235 348 S C 1.389 176.028 174.600 0.064 0.000 0.980 348 S CA 0.661 58.908 58.200 0.078 0.000 0.941 348 S CB -0.118 63.114 63.200 0.053 0.000 0.763 348 S HN 0.339 nan 8.310 nan 0.000 0.532 349 K N 0.278 120.706 120.400 0.048 0.000 2.358 349 K HA 0.168 4.488 4.320 0.000 0.000 0.197 349 K C 1.211 177.804 176.600 -0.012 0.000 1.025 349 K CA 0.290 56.579 56.287 0.004 0.000 1.104 349 K CB -0.356 32.127 32.500 -0.029 0.000 0.855 349 K HN 0.621 nan 8.250 nan 0.000 0.531 350 H N 1.865 120.908 119.070 -0.044 0.000 2.290 350 H HA -0.035 4.521 4.556 0.000 0.000 0.298 350 H C 1.817 177.165 175.328 0.035 0.000 1.087 350 H CA 1.924 57.965 56.048 -0.012 0.000 1.291 350 H CB 0.216 30.058 29.762 0.133 0.000 1.369 350 H HN -0.115 nan 8.280 nan 0.000 0.492 351 M N -0.174 119.338 119.600 -0.146 0.000 2.086 351 M HA -0.153 4.327 4.480 0.000 0.000 0.261 351 M C 2.671 178.893 176.300 -0.131 0.000 1.067 351 M CA 1.727 56.925 55.300 -0.170 0.000 1.116 351 M CB -1.429 31.161 32.600 -0.017 0.000 1.348 351 M HN 0.413 nan 8.290 nan 0.000 0.407 352 S N 0.252 115.908 115.700 -0.074 0.000 2.383 352 S HA -0.126 4.344 4.470 0.000 0.000 0.229 352 S C 1.915 176.473 174.600 -0.070 0.000 1.030 352 S CA 1.073 59.241 58.200 -0.054 0.000 1.002 352 S CB -0.050 63.132 63.200 -0.031 0.000 0.829 352 S HN 0.307 nan 8.310 nan 0.000 0.467 353 L N 0.770 121.932 121.223 -0.102 0.000 2.095 353 L HA 0.159 4.499 4.340 0.000 0.000 0.204 353 L C 2.248 179.070 176.870 -0.080 0.000 1.080 353 L CA 0.984 55.772 54.840 -0.086 0.000 0.759 353 L CB -0.744 41.249 42.059 -0.109 0.000 0.914 353 L HN 0.359 nan 8.230 nan 0.000 0.439 354 L N -0.327 120.802 121.223 -0.157 0.000 2.042 354 L HA -0.158 4.182 4.340 0.000 0.000 0.210 354 L C 2.491 179.316 176.870 -0.075 0.000 1.076 354 L CA 2.105 56.861 54.840 -0.141 0.000 0.749 354 L CB -0.882 41.013 42.059 -0.273 0.000 0.893 354 L HN 0.193 nan 8.230 nan 0.000 0.432 355 A N -0.892 121.884 122.820 -0.073 0.000 1.898 355 A HA -0.191 4.129 4.320 0.000 0.000 0.216 355 A C 1.945 179.511 177.584 -0.029 0.000 1.181 355 A CA 1.780 53.793 52.037 -0.040 0.000 0.620 355 A CB -0.792 18.188 19.000 -0.033 0.000 0.819 355 A HN 0.543 nan 8.150 nan 0.000 0.442 356 D N -0.637 119.745 120.400 -0.030 0.000 2.224 356 D HA -0.070 4.570 4.640 0.000 0.000 0.205 356 D C 1.692 177.983 176.300 -0.015 0.000 0.965 356 D CA 0.714 54.702 54.000 -0.020 0.000 0.852 356 D CB -0.185 40.603 40.800 -0.019 0.000 0.947 356 D HN 0.360 nan 8.370 nan 0.000 0.494 357 L N 0.907 122.123 121.223 -0.012 0.000 2.131 357 L HA -0.022 4.318 4.340 0.000 0.000 0.206 357 L C 1.866 178.728 176.870 -0.015 0.000 1.087 357 L CA 1.536 56.375 54.840 -0.001 0.000 0.767 357 L CB -0.140 41.933 42.059 0.024 0.000 0.917 357 L HN -0.207 nan 8.230 nan 0.000 0.441 358 K N -1.261 119.129 120.400 -0.017 0.000 2.057 358 K HA -0.126 4.195 4.320 0.000 0.000 0.207 358 K C 1.869 178.457 176.600 -0.020 0.000 1.049 358 K CA 1.859 58.135 56.287 -0.018 0.000 0.931 358 K CB -0.321 32.171 32.500 -0.013 0.000 0.714 358 K HN 0.325 nan 8.250 nan 0.000 0.440 359 T N 1.330 115.873 114.554 -0.018 0.000 2.833 359 T HA -0.149 4.201 4.350 0.000 0.000 0.269 359 T C 1.700 176.386 174.700 -0.023 0.000 1.054 359 T CA 1.261 63.350 62.100 -0.018 0.000 1.135 359 T CB -0.066 68.793 68.868 -0.015 0.000 0.869 359 T HN 0.237 nan 8.240 nan 0.000 0.466 360 M N 0.482 120.067 119.600 -0.026 0.000 2.254 360 M HA 0.001 4.481 4.480 0.000 0.000 0.265 360 M C 1.971 178.242 176.300 -0.048 0.000 1.066 360 M CA 1.042 56.321 55.300 -0.034 0.000 1.123 360 M CB -0.038 32.544 32.600 -0.031 0.000 1.388 360 M HN 0.027 nan 8.290 nan 0.000 0.425 361 V N 0.499 120.383 119.914 -0.050 0.000 2.379 361 V HA -0.219 3.901 4.120 0.000 0.000 0.245 361 V C 1.920 177.985 176.094 -0.049 0.000 1.044 361 V CA 1.907 64.169 62.300 -0.062 0.000 1.036 361 V CB -0.670 31.116 31.823 -0.061 0.000 0.664 361 V HN 0.502 nan 8.190 nan 0.000 0.453 362 E N 0.323 120.501 120.200 -0.036 0.000 2.171 362 E HA -0.200 4.150 4.350 0.000 0.000 0.197 362 E C 1.717 178.299 176.600 -0.030 0.000 0.997 362 E CA 1.792 58.175 56.400 -0.028 0.000 0.810 362 E CB -0.121 29.567 29.700 -0.021 0.000 0.738 362 E HN 0.763 nan 8.360 nan 0.000 0.467 363 T N -1.521 113.013 114.554 -0.033 0.000 3.248 363 T HA 0.144 4.495 4.350 0.000 0.000 0.271 363 T C 0.164 174.838 174.700 -0.043 0.000 1.005 363 T CA -0.596 61.484 62.100 -0.033 0.000 0.902 363 T CB 0.041 68.892 68.868 -0.027 0.000 1.102 363 T HN -0.089 nan 8.240 nan 0.000 0.548 364 K N 2.241 122.610 120.400 -0.052 0.000 2.430 364 K HA 0.108 4.428 4.320 0.000 0.000 0.280 364 K C -0.331 176.233 176.600 -0.060 0.000 1.063 364 K CA 0.116 56.364 56.287 -0.066 0.000 1.071 364 K CB 0.326 32.778 32.500 -0.080 0.000 0.899 364 K HN 0.312 nan 8.250 nan 0.000 0.473 365 K N 2.493 122.856 120.400 -0.062 0.000 2.185 365 K HA 0.549 4.870 4.320 0.000 0.000 0.240 365 K C -1.232 175.327 176.600 -0.067 0.000 0.983 365 K CA -1.022 55.231 56.287 -0.056 0.000 0.873 365 K CB 2.166 34.637 32.500 -0.048 0.000 1.118 365 K HN 0.362 nan 8.250 nan 0.000 0.441 366 V N 0.711 120.589 119.914 -0.061 0.000 3.120 366 V HA 0.283 4.403 4.120 0.000 0.000 0.303 366 V C -0.498 175.563 176.094 -0.055 0.000 1.238 366 V CA -0.549 61.712 62.300 -0.066 0.000 1.008 366 V CB 2.340 34.123 31.823 -0.068 0.000 1.064 366 V HN 1.045 nan 8.190 nan 0.000 0.434 367 T N 0.949 115.469 114.554 -0.057 0.000 2.729 367 T HA 0.172 4.522 4.350 0.000 0.000 0.298 367 T C 0.899 175.574 174.700 -0.042 0.000 1.013 367 T CA 0.508 62.580 62.100 -0.047 0.000 0.957 367 T CB 0.889 69.728 68.868 -0.048 0.000 1.130 367 T HN 0.975 nan 8.240 nan 0.000 0.526 368 S N 0.010 115.689 115.700 -0.035 0.000 2.859 368 S HA 0.194 4.665 4.470 0.000 0.000 0.245 368 S C 0.898 175.479 174.600 -0.031 0.000 1.008 368 S CA -0.035 58.147 58.200 -0.031 0.000 1.089 368 S CB -1.576 61.609 63.200 -0.026 0.000 0.798 368 S HN 0.881 nan 8.310 nan 0.000 0.477 369 S N -1.247 114.431 115.700 -0.036 0.000 3.067 369 S HA 0.394 4.864 4.470 0.000 0.000 0.253 369 S C 0.942 175.517 174.600 -0.041 0.000 0.942 369 S CA 0.272 58.451 58.200 -0.035 0.000 1.197 369 S CB -0.120 63.060 63.200 -0.033 0.000 1.143 369 S HN 1.074 nan 8.310 nan 0.000 0.638 370 G N 0.850 109.621 108.800 -0.047 0.000 2.221 370 G HA2 -0.194 3.766 3.960 0.000 0.000 0.265 370 G HA3 -0.194 3.766 3.960 0.000 0.000 0.265 370 G C -0.161 174.698 174.900 -0.067 0.000 1.041 370 G CA 0.193 45.260 45.100 -0.056 0.000 0.807 370 G HN 1.115 nan 8.290 nan 0.000 0.502 371 V N 1.690 121.562 119.914 -0.070 0.000 2.350 371 V HA 0.411 4.531 4.120 0.000 0.000 0.285 371 V C 1.156 177.190 176.094 -0.099 0.000 1.014 371 V CA -0.964 61.285 62.300 -0.084 0.000 0.831 371 V CB 1.591 33.370 31.823 -0.075 0.000 1.000 371 V HN 0.409 nan 8.190 nan 0.000 0.433 372 L N 4.507 125.657 121.223 -0.122 0.000 2.605 372 L HA -0.048 4.292 4.340 0.000 0.000 0.296 372 L C -0.137 176.654 176.870 -0.130 0.000 1.255 372 L CA 0.375 55.135 54.840 -0.133 0.000 0.879 372 L CB 0.256 42.216 42.059 -0.165 0.000 1.124 372 L HN 0.478 nan 8.230 nan 0.000 0.507 373 L N 5.441 126.599 121.223 -0.109 0.000 2.276 373 L HA 0.414 4.754 4.340 0.000 0.000 0.286 373 L C -0.575 176.237 176.870 -0.097 0.000 1.024 373 L CA 0.233 55.015 54.840 -0.096 0.000 0.826 373 L CB 0.906 42.922 42.059 -0.071 0.000 1.211 373 L HN 0.345 nan 8.230 nan 0.000 0.422 374 L N 5.066 126.222 121.223 -0.111 0.000 2.401 374 L HA 0.402 4.742 4.340 0.000 0.000 0.263 374 L C -0.751 176.079 176.870 -0.066 0.000 1.004 374 L CA -0.556 54.227 54.840 -0.094 0.000 0.881 374 L CB 1.284 43.262 42.059 -0.134 0.000 1.219 374 L HN 0.539 nan 8.230 nan 0.000 0.441 375 D N 0.697 121.074 120.400 -0.039 0.000 3.163 375 D HA 0.232 4.872 4.640 0.000 0.000 0.284 375 D C -0.400 175.904 176.300 0.006 0.000 1.368 375 D CA -0.240 53.749 54.000 -0.018 0.000 0.895 375 D CB 0.387 41.175 40.800 -0.019 0.000 1.061 375 D HN 0.309 nan 8.370 nan 0.000 0.496 376 N N -0.348 118.363 118.700 0.019 0.000 2.647 376 N HA 0.054 4.794 4.740 0.000 0.000 0.259 376 N C -0.506 175.051 175.510 0.079 0.000 1.098 376 N CA -0.662 52.419 53.050 0.051 0.000 0.984 376 N CB 0.723 39.226 38.487 0.028 0.000 1.683 376 N HN -0.046 nan 8.380 nan 0.000 0.501 377 Y N 2.506 122.823 120.300 0.028 0.000 2.165 377 Y HA -0.187 4.364 4.550 0.001 0.000 0.286 377 Y C 1.657 177.588 175.900 0.051 0.000 1.155 377 Y CA 2.647 60.774 58.100 0.045 0.000 1.164 377 Y CB -0.404 38.078 38.460 0.036 0.000 0.978 377 Y HN 0.622 nan 8.280 nan 0.000 0.513 378 T N 0.366 114.879 114.554 -0.068 0.000 2.759 378 T HA -0.209 4.141 4.350 0.000 0.000 0.269 378 T C 1.417 176.023 174.700 -0.156 0.000 1.042 378 T CA 1.678 63.695 62.100 -0.139 0.000 1.140 378 T CB -0.334 68.535 68.868 0.002 0.000 0.864 378 T HN 0.494 nan 8.240 nan 0.000 0.455 379 D N 0.843 121.189 120.400 -0.090 0.000 2.123 379 D HA 0.002 4.642 4.640 0.000 0.000 0.200 379 D C 2.461 178.737 176.300 -0.039 0.000 0.976 379 D CA 0.750 54.716 54.000 -0.056 0.000 0.831 379 D CB -0.122 40.656 40.800 -0.037 0.000 0.974 379 D HN 0.342 nan 8.370 nan 0.000 0.469 380 R N 0.275 120.750 120.500 -0.042 0.000 2.070 380 R HA -0.105 4.235 4.340 0.000 0.000 0.233 380 R C 2.325 178.675 176.300 0.082 0.000 1.137 380 R CA 0.666 56.837 56.100 0.120 0.000 0.945 380 R CB -0.350 30.053 30.300 0.171 0.000 0.845 380 R HN 0.103 nan 8.270 nan 0.000 0.430 381 I N 1.370 121.802 120.570 -0.230 0.000 2.493 381 I HA -0.226 3.944 4.170 0.000 0.000 0.254 381 I C 2.312 178.369 176.117 -0.100 0.000 1.160 381 I CA 1.374 62.536 61.300 -0.231 0.000 1.445 381 I CB -0.287 37.423 38.000 -0.484 0.000 1.086 381 I HN 0.171 nan 8.210 nan 0.000 0.433 382 Q N -0.468 119.285 119.800 -0.078 0.000 2.119 382 Q HA -0.147 4.194 4.340 0.000 0.000 0.201 382 Q C 2.156 178.185 176.000 0.049 0.000 0.972 382 Q CA 1.841 57.632 55.803 -0.019 0.000 0.847 382 Q CB 0.070 28.795 28.738 -0.023 0.000 0.903 382 Q HN 0.412 nan 8.270 nan 0.000 0.433 383 V N 0.768 120.745 119.914 0.104 0.000 2.453 383 V HA -0.231 3.889 4.120 0.000 0.000 0.247 383 V C 2.180 178.397 176.094 0.205 0.000 1.048 383 V CA 1.224 63.655 62.300 0.217 0.000 1.049 383 V CB -0.364 31.641 31.823 0.304 0.000 0.672 383 V HN 0.369 nan 8.190 nan 0.000 0.457 384 L N -0.774 120.490 121.223 0.068 0.000 2.027 384 L HA -0.122 4.218 4.340 0.000 0.000 0.206 384 L C 2.787 179.637 176.870 -0.034 0.000 1.074 384 L CA 1.521 56.318 54.840 -0.072 0.000 0.745 384 L CB -0.614 41.335 42.059 -0.183 0.000 0.898 384 L HN 0.180 nan 8.230 nan 0.000 0.433 385 R N 0.107 120.603 120.500 -0.008 0.000 2.096 385 R HA -0.177 4.164 4.340 0.000 0.000 0.240 385 R C 2.084 178.395 176.300 0.019 0.000 1.139 385 R CA 1.699 57.802 56.100 0.004 0.000 0.952 385 R CB -0.459 29.843 30.300 0.003 0.000 0.854 385 R HN 0.482 nan 8.270 nan 0.000 0.436 386 N N 0.430 119.156 118.700 0.042 0.000 2.331 386 N HA -0.145 4.595 4.740 0.000 0.000 0.180 386 N C 1.799 177.220 175.510 -0.148 0.000 1.019 386 N CA 0.893 53.970 53.050 0.045 0.000 0.881 386 N CB -0.026 38.542 38.487 0.135 0.000 0.972 386 N HN 0.292 nan 8.380 nan 0.000 0.435 387 M N 0.795 120.298 119.600 -0.161 0.000 2.099 387 M HA -0.098 4.382 4.480 0.000 0.000 0.262 387 M C 1.691 177.789 176.300 -0.337 0.000 1.067 387 M CA 1.345 56.375 55.300 -0.450 0.000 1.124 387 M CB 0.082 32.584 32.600 -0.164 0.000 1.353 387 M HN -0.168 nan 8.290 nan 0.000 0.410 388 V N 0.019 119.834 119.914 -0.165 0.000 2.515 388 V HA -0.246 3.874 4.120 0.000 0.000 0.250 388 V C 2.388 178.420 176.094 -0.102 0.000 1.058 388 V CA 2.133 64.354 62.300 -0.132 0.000 1.064 388 V CB -1.294 30.477 31.823 -0.087 0.000 0.675 388 V HN 0.619 nan 8.190 nan 0.000 0.461 389 H N -0.348 118.625 119.070 -0.163 0.000 2.389 389 H HA -0.148 4.408 4.556 0.000 0.000 0.299 389 H C 2.198 177.432 175.328 -0.157 0.000 1.081 389 H CA 2.062 58.046 56.048 -0.106 0.000 1.345 389 H CB -0.553 29.178 29.762 -0.053 0.000 1.393 389 H HN 0.402 nan 8.280 nan 0.000 0.520 390 C N 0.375 119.398 119.300 -0.462 0.000 2.440 390 C HA 0.083 4.543 4.460 0.000 0.000 0.278 390 C C 3.097 177.977 174.990 -0.184 0.000 1.295 390 C CA 0.885 59.490 59.018 -0.690 0.000 1.738 390 C CB -1.259 25.627 27.740 -1.423 0.000 1.987 390 C HN 0.777 nan 8.230 nan 0.000 0.492 391 A N 0.468 123.207 122.820 -0.135 0.000 1.902 391 A HA -0.234 4.086 4.320 0.000 0.000 0.217 391 A C 1.901 179.468 177.584 -0.028 0.000 1.181 391 A CA 2.223 54.271 52.037 0.018 0.000 0.623 391 A CB -0.738 18.225 19.000 -0.062 0.000 0.818 391 A HN 0.518 nan 8.150 nan 0.000 0.443 392 D N -0.309 120.047 120.400 -0.074 0.000 2.158 392 D HA -0.096 4.545 4.640 0.000 0.000 0.197 392 D C 1.095 177.459 176.300 0.105 0.000 0.995 392 D CA 1.000 55.027 54.000 0.044 0.000 0.846 392 D CB -0.121 40.737 40.800 0.096 0.000 0.941 392 D HN 0.406 nan 8.370 nan 0.000 0.456 393 L N 0.165 121.405 121.223 0.029 0.000 2.984 393 L HA 0.164 4.505 4.340 0.000 0.000 0.246 393 L C 1.508 178.523 176.870 0.242 0.000 1.268 393 L CA -0.097 54.801 54.840 0.096 0.000 1.054 393 L CB 0.355 42.367 42.059 -0.078 0.000 1.393 393 L HN -0.045 nan 8.230 nan 0.000 0.532 394 S N -2.871 112.954 115.700 0.209 0.000 2.524 394 S HA -0.017 4.453 4.470 0.000 0.000 0.216 394 S C 1.282 175.859 174.600 -0.039 0.000 0.987 394 S CA 0.089 58.416 58.200 0.213 0.000 0.909 394 S CB -0.279 63.078 63.200 0.263 0.000 0.781 394 S HN 0.514 nan 8.310 nan 0.000 0.521 395 N N 3.127 121.778 118.700 -0.082 0.000 2.060 395 N HA -0.081 4.659 4.740 0.000 0.000 0.195 395 N C -1.311 174.086 175.510 -0.189 0.000 1.028 395 N CA 1.705 54.708 53.050 -0.079 0.000 0.861 395 N CB -1.012 37.500 38.487 0.042 0.000 1.029 395 N HN 0.440 nan 8.380 nan 0.000 0.428 396 P HA -0.060 nan 4.420 nan 0.000 0.230 396 P C 0.928 177.911 177.300 -0.528 0.000 1.158 396 P CA 1.168 63.619 63.100 -1.081 0.000 0.769 396 P CB -0.089 31.148 31.700 -0.772 0.000 0.807 397 T N -5.075 109.283 114.554 -0.326 0.000 3.107 397 T HA 0.128 4.478 4.350 0.000 0.000 0.249 397 T C 0.907 175.646 174.700 0.065 0.000 1.096 397 T CA 0.021 61.988 62.100 -0.221 0.000 1.012 397 T CB -0.246 68.324 68.868 -0.498 0.000 0.977 397 T HN -0.134 nan 8.240 nan 0.000 0.527 398 K N 2.710 123.117 120.400 0.011 0.000 2.127 398 K HA 0.415 4.735 4.320 0.000 0.000 0.240 398 K C 0.808 177.461 176.600 0.090 0.000 1.024 398 K CA -0.253 56.057 56.287 0.037 0.000 0.918 398 K CB 0.947 33.462 32.500 0.024 0.000 1.108 398 K HN 0.470 nan 8.250 nan 0.000 0.485 399 S N 0.061 115.809 115.700 0.079 0.000 2.560 399 S HA -0.064 4.406 4.470 0.000 0.000 0.276 399 S C 1.376 176.013 174.600 0.061 0.000 1.350 399 S CA -0.381 57.852 58.200 0.054 0.000 1.024 399 S CB 0.278 63.492 63.200 0.023 0.000 0.864 399 S HN 0.534 nan 8.310 nan 0.000 0.536 400 L N 1.534 122.752 121.223 -0.009 0.000 2.042 400 L HA -0.086 4.254 4.340 0.000 0.000 0.210 400 L C 2.681 179.445 176.870 -0.177 0.000 1.076 400 L CA 2.508 57.291 54.840 -0.095 0.000 0.749 400 L CB -1.065 40.812 42.059 -0.304 0.000 0.893 400 L HN 1.036 nan 8.230 nan 0.000 0.432 401 E N -0.692 119.397 120.200 -0.186 0.000 2.118 401 E HA -0.248 4.103 4.350 0.000 0.000 0.195 401 E C 2.100 178.572 176.600 -0.215 0.000 0.992 401 E CA 1.671 57.937 56.400 -0.222 0.000 0.804 401 E CB -0.227 29.360 29.700 -0.188 0.000 0.741 401 E HN 0.627 nan 8.360 nan 0.000 0.458 402 L N -0.213 120.958 121.223 -0.088 0.000 2.068 402 L HA -0.101 4.239 4.340 0.000 0.000 0.204 402 L C 2.596 179.540 176.870 0.123 0.000 1.076 402 L CA 0.845 55.658 54.840 -0.044 0.000 0.753 402 L CB -0.636 41.516 42.059 0.156 0.000 0.910 402 L HN 0.244 nan 8.230 nan 0.000 0.439 403 Y N 1.719 122.097 120.300 0.130 0.000 2.114 403 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 403 Y C 2.660 178.685 175.900 0.208 0.000 1.165 403 Y CA 1.524 59.786 58.100 0.269 0.000 1.148 403 Y CB -0.499 38.086 38.460 0.207 0.000 0.972 403 Y HN 0.028 nan 8.280 nan 0.000 0.504 404 R N -0.145 120.322 120.500 -0.055 0.000 2.081 404 R HA -0.197 4.144 4.340 0.000 0.000 0.235 404 R C 2.356 178.588 176.300 -0.114 0.000 1.131 404 R CA 1.886 57.891 56.100 -0.158 0.000 0.960 404 R CB -0.371 29.751 30.300 -0.296 0.000 0.856 404 R HN 0.515 nan 8.270 nan 0.000 0.436 405 Q N -0.738 118.918 119.800 -0.239 0.000 2.119 405 Q HA -0.176 4.165 4.340 0.000 0.000 0.201 405 Q C 1.812 177.734 176.000 -0.130 0.000 0.972 405 Q CA 1.482 57.064 55.803 -0.368 0.000 0.847 405 Q CB -0.113 28.078 28.738 -0.912 0.000 0.903 405 Q HN 0.473 nan 8.270 nan 0.000 0.433 406 W N 0.413 121.810 121.300 0.162 0.000 2.358 406 W HA -0.172 4.488 4.660 0.000 0.000 0.303 406 W C 2.414 179.016 176.519 0.138 0.000 1.208 406 W CA 1.056 58.556 57.345 0.259 0.000 1.274 406 W CB -0.226 29.442 29.460 0.345 0.000 1.138 406 W HN 0.087 nan 8.180 nan 0.000 0.515 407 T N -0.070 114.650 114.554 0.277 0.000 2.746 407 T HA -0.199 4.151 4.350 0.000 0.000 0.267 407 T C 1.053 175.718 174.700 -0.058 0.000 1.039 407 T CA 1.721 63.841 62.100 0.033 0.000 1.142 407 T CB -0.521 68.332 68.868 -0.025 0.000 0.866 407 T HN 0.024 nan 8.240 nan 0.000 0.444 408 D N 0.792 121.179 120.400 -0.022 0.000 2.182 408 D HA -0.045 4.595 4.640 0.000 0.000 0.201 408 D C 2.369 178.630 176.300 -0.065 0.000 0.986 408 D CA 0.954 54.921 54.000 -0.055 0.000 0.847 408 D CB -0.146 40.620 40.800 -0.057 0.000 0.942 408 D HN 0.339 nan 8.370 nan 0.000 0.467 409 R N -0.314 120.192 120.500 0.011 0.000 2.075 409 R HA 0.021 4.361 4.340 0.000 0.000 0.226 409 R C 2.298 178.565 176.300 -0.055 0.000 1.114 409 R CA 0.313 56.448 56.100 0.059 0.000 0.972 409 R CB -0.241 30.200 30.300 0.235 0.000 0.869 409 R HN 0.112 nan 8.270 nan 0.000 0.437 410 I N 0.605 121.044 120.570 -0.218 0.000 2.315 410 I HA -0.241 3.929 4.170 0.000 0.000 0.248 410 I C 1.849 177.456 176.117 -0.849 0.000 1.117 410 I CA 1.440 62.259 61.300 -0.802 0.000 1.404 410 I CB 0.057 37.330 38.000 -1.212 0.000 1.071 410 I HN 0.099 nan 8.210 nan 0.000 0.419 411 M N -0.243 118.984 119.600 -0.621 0.000 2.132 411 M HA -0.173 4.307 4.480 0.000 0.000 0.263 411 M C 2.242 178.180 176.300 -0.604 0.000 1.065 411 M CA 1.576 56.430 55.300 -0.743 0.000 1.122 411 M CB -1.463 30.727 32.600 -0.683 0.000 1.365 411 M HN 0.368 nan 8.290 nan 0.000 0.411 412 E N 0.264 120.291 120.200 -0.289 0.000 2.110 412 E HA -0.241 4.109 4.350 0.000 0.000 0.193 412 E C 1.969 178.552 176.600 -0.029 0.000 0.988 412 E CA 1.651 57.998 56.400 -0.088 0.000 0.804 412 E CB -0.005 29.677 29.700 -0.029 0.000 0.745 412 E HN 0.598 nan 8.360 nan 0.000 0.458 413 E N -0.862 119.298 120.200 -0.067 0.000 2.046 413 E HA -0.164 4.186 4.350 0.000 0.000 0.190 413 E C 1.743 178.434 176.600 0.152 0.000 0.982 413 E CA 0.996 57.417 56.400 0.036 0.000 0.800 413 E CB -0.127 29.587 29.700 0.024 0.000 0.756 413 E HN 0.269 nan 8.360 nan 0.000 0.449 414 F N 0.163 120.022 119.950 -0.152 0.000 2.134 414 F HA -0.156 4.371 4.527 0.000 0.000 0.299 414 F C 2.089 177.905 175.800 0.028 0.000 1.097 414 F CA 0.874 58.798 58.000 -0.126 0.000 1.264 414 F CB -0.829 38.022 39.000 -0.250 0.000 1.001 414 F HN 0.136 nan 8.300 nan 0.000 0.479 415 F N 0.272 120.295 119.950 0.121 0.000 2.259 415 F HA -0.140 4.387 4.527 0.000 0.000 0.298 415 F C 2.531 178.325 175.800 -0.010 0.000 1.088 415 F CA 0.940 58.952 58.000 0.020 0.000 1.358 415 F CB -1.512 37.482 39.000 -0.010 0.000 1.040 415 F HN 0.116 nan 8.300 nan 0.000 0.505 416 Q N 0.307 120.213 119.800 0.177 0.000 2.167 416 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 416 Q C 2.241 178.246 176.000 0.009 0.000 0.970 416 Q CA 1.456 57.304 55.803 0.076 0.000 0.855 416 Q CB -0.198 28.571 28.738 0.052 0.000 0.911 416 Q HN 0.525 nan 8.270 nan 0.000 0.438 417 Q N -0.774 119.021 119.800 -0.009 0.000 2.172 417 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 417 Q C 1.851 177.813 176.000 -0.063 0.000 0.964 417 Q CA 1.313 57.027 55.803 -0.149 0.000 0.855 417 Q CB -0.253 28.373 28.738 -0.187 0.000 0.918 417 Q HN 0.531 nan 8.270 nan 0.000 0.444 418 G N 0.649 109.466 108.800 0.028 0.000 2.422 418 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 418 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 418 G C 0.919 175.833 174.900 0.025 0.000 1.146 418 G CA 0.984 46.107 45.100 0.038 0.000 0.769 418 G HN 0.368 nan 8.290 nan 0.000 0.547 419 D N 0.577 120.987 120.400 0.016 0.000 2.144 419 D HA -0.035 4.605 4.640 0.000 0.000 0.200 419 D C 2.485 178.811 176.300 0.043 0.000 0.978 419 D CA 0.665 54.677 54.000 0.020 0.000 0.833 419 D CB -0.044 40.766 40.800 0.016 0.000 0.961 419 D HN 0.209 nan 8.370 nan 0.000 0.470 420 K N 0.763 121.184 120.400 0.035 0.000 2.025 420 K HA -0.101 4.219 4.320 0.000 0.000 0.207 420 K C 2.078 178.782 176.600 0.174 0.000 1.049 420 K CA 0.715 57.053 56.287 0.085 0.000 0.933 420 K CB -0.197 32.312 32.500 0.015 0.000 0.714 420 K HN 0.272 nan 8.250 nan 0.000 0.438 421 E N 0.495 120.808 120.200 0.189 0.000 2.118 421 E HA -0.196 4.155 4.350 0.000 0.000 0.195 421 E C 2.231 178.900 176.600 0.114 0.000 0.992 421 E CA 1.031 57.555 56.400 0.207 0.000 0.804 421 E CB 0.004 29.811 29.700 0.178 0.000 0.741 421 E HN 0.185 nan 8.360 nan 0.000 0.458 422 R N 0.898 121.448 120.500 0.085 0.000 2.062 422 R HA -0.154 4.186 4.340 0.000 0.000 0.231 422 R C 2.052 178.388 176.300 0.060 0.000 1.136 422 R CA 1.554 57.694 56.100 0.065 0.000 0.948 422 R CB 0.026 30.365 30.300 0.065 0.000 0.845 422 R HN 0.132 nan 8.270 nan 0.000 0.430 423 E N -0.117 120.122 120.200 0.064 0.000 2.086 423 E HA -0.247 4.103 4.350 0.000 0.000 0.200 423 E C 2.057 178.687 176.600 0.050 0.000 1.012 423 E CA 1.555 57.987 56.400 0.054 0.000 0.812 423 E CB -0.050 29.686 29.700 0.059 0.000 0.743 423 E HN 0.276 nan 8.360 nan 0.000 0.453 424 R N -0.951 119.587 120.500 0.063 0.000 2.307 424 R HA 0.020 4.360 4.340 0.000 0.000 0.199 424 R C 1.244 177.558 176.300 0.025 0.000 1.000 424 R CA 0.557 56.683 56.100 0.044 0.000 1.023 424 R CB 0.301 30.632 30.300 0.051 0.000 0.908 424 R HN 0.320 nan 8.270 nan 0.000 0.473 425 G N 0.435 109.254 108.800 0.031 0.000 2.143 425 G HA2 -0.315 3.646 3.960 0.000 0.000 0.249 425 G HA3 -0.315 3.646 3.960 0.000 0.000 0.249 425 G C 0.184 175.093 174.900 0.016 0.000 0.981 425 G CA 0.204 45.316 45.100 0.020 0.000 0.665 425 G HN 0.156 nan 8.290 nan 0.000 0.528 426 M N 0.301 119.915 119.600 0.024 0.000 2.114 426 M HA 0.458 4.938 4.480 0.000 0.000 0.293 426 M C 0.544 176.861 176.300 0.028 0.000 1.201 426 M CA -0.370 54.940 55.300 0.017 0.000 1.107 426 M CB 0.256 32.866 32.600 0.017 0.000 1.405 426 M HN -0.022 nan 8.290 nan 0.000 0.486 427 E N 1.703 121.916 120.200 0.022 0.000 2.316 427 E HA 0.268 4.618 4.350 0.000 0.000 0.275 427 E C -0.643 175.979 176.600 0.036 0.000 1.029 427 E CA 0.067 56.482 56.400 0.024 0.000 0.871 427 E CB 0.259 29.968 29.700 0.015 0.000 1.022 427 E HN 0.440 nan 8.360 nan 0.000 0.418 428 I N 1.764 122.355 120.570 0.036 0.000 2.428 428 I HA 0.041 4.211 4.170 0.000 0.000 0.289 428 I C 0.420 176.551 176.117 0.024 0.000 1.019 428 I CA -0.507 60.816 61.300 0.037 0.000 1.351 428 I CB 0.734 38.755 38.000 0.035 0.000 1.412 428 I HN 0.213 nan 8.210 nan 0.000 0.513 429 S N 7.107 122.816 115.700 0.014 0.000 2.531 429 S HA 0.121 4.591 4.470 0.000 0.000 0.279 429 S C -1.704 172.901 174.600 0.009 0.000 1.305 429 S CA -1.024 57.172 58.200 -0.007 0.000 1.058 429 S CB 0.769 63.935 63.200 -0.056 0.000 0.899 429 S HN 0.481 nan 8.310 nan 0.000 0.493 430 P HA -0.060 nan 4.420 nan 0.000 0.218 430 P C 1.009 178.349 177.300 0.067 0.000 1.148 430 P CA 1.268 64.389 63.100 0.036 0.000 0.822 430 P CB 0.044 31.763 31.700 0.032 0.000 0.784 431 M N -2.374 117.263 119.600 0.062 0.000 2.558 431 M HA -0.023 4.457 4.480 0.000 0.000 0.255 431 M C 1.048 177.475 176.300 0.212 0.000 1.113 431 M CA 0.831 56.203 55.300 0.119 0.000 1.097 431 M CB -0.217 32.427 32.600 0.072 0.000 1.426 431 M HN -0.051 nan 8.290 nan 0.000 0.488 432 C N 0.171 119.551 119.300 0.134 0.000 2.791 432 C HA 0.122 4.582 4.460 0.000 0.000 0.270 432 C C 0.745 175.890 174.990 0.259 0.000 1.257 432 C CA -0.476 58.678 59.018 0.228 0.000 1.699 432 C CB -1.090 26.657 27.740 0.011 0.000 1.904 432 C HN 0.316 nan 8.230 nan 0.000 0.603 433 D N 1.430 121.897 120.400 0.111 0.000 2.380 433 D HA 0.085 4.725 4.640 0.000 0.000 0.230 433 D C 1.350 177.424 176.300 -0.378 0.000 1.154 433 D CA -0.022 53.923 54.000 -0.091 0.000 0.859 433 D CB 0.680 41.464 40.800 -0.027 0.000 1.045 433 D HN 0.469 nan 8.370 nan 0.000 0.495 434 K N 3.574 123.470 120.400 -0.840 0.000 2.283 434 K HA -0.141 4.180 4.320 0.000 0.000 0.202 434 K C 0.628 176.820 176.600 -0.680 0.000 1.048 434 K CA 0.912 56.398 56.287 -1.335 0.000 0.948 434 K CB -0.066 31.603 32.500 -1.385 0.000 0.742 434 K HN 0.418 nan 8.250 nan 0.000 0.458 435 H N 0.947 119.854 119.070 -0.272 0.000 2.529 435 H HA 0.016 4.573 4.556 0.000 0.000 0.277 435 H C 1.407 176.675 175.328 -0.100 0.000 0.999 435 H CA 1.667 57.625 56.048 -0.150 0.000 1.256 435 H CB 0.550 30.253 29.762 -0.100 0.000 1.402 435 H HN 0.634 nan 8.280 nan 0.000 0.566 436 T N -3.638 110.911 114.554 -0.009 0.000 2.993 436 T HA 0.436 4.786 4.350 0.000 0.000 0.260 436 T C 1.002 175.715 174.700 0.021 0.000 0.939 436 T CA 0.146 62.256 62.100 0.016 0.000 0.886 436 T CB 0.012 68.898 68.868 0.030 0.000 1.209 436 T HN 0.232 nan 8.240 nan 0.000 0.518 437 A N 1.870 124.698 122.820 0.013 0.000 2.401 437 A HA 0.650 4.970 4.320 0.000 0.000 0.259 437 A C 0.437 178.102 177.584 0.135 0.000 1.103 437 A CA -0.252 51.849 52.037 0.107 0.000 0.789 437 A CB 0.325 19.466 19.000 0.236 0.000 1.035 437 A HN 0.480 nan 8.150 nan 0.000 0.491 438 S N 2.707 118.481 115.700 0.123 0.000 2.410 438 S HA 0.296 4.766 4.470 0.000 0.000 0.304 438 S C 1.079 175.754 174.600 0.124 0.000 1.095 438 S CA -0.624 57.644 58.200 0.113 0.000 1.089 438 S CB 0.461 63.710 63.200 0.082 0.000 0.968 438 S HN 0.628 nan 8.310 nan 0.000 0.480 439 V N 5.290 125.288 119.914 0.141 0.000 2.332 439 V HA -0.146 3.975 4.120 0.000 0.000 0.248 439 V C 2.239 178.353 176.094 0.034 0.000 1.055 439 V CA 2.173 64.525 62.300 0.086 0.000 1.038 439 V CB -0.850 31.039 31.823 0.110 0.000 0.651 439 V HN 0.769 nan 8.190 nan 0.000 0.450 440 E N 0.023 120.284 120.200 0.100 0.000 2.072 440 E HA -0.123 4.227 4.350 0.000 0.000 0.190 440 E C 2.241 178.888 176.600 0.079 0.000 0.982 440 E CA 0.909 57.395 56.400 0.145 0.000 0.803 440 E CB -0.283 29.517 29.700 0.165 0.000 0.755 440 E HN 0.517 nan 8.360 nan 0.000 0.453 441 K N 0.344 120.790 120.400 0.077 0.000 2.057 441 K HA -0.047 4.273 4.320 0.000 0.000 0.207 441 K C 2.264 178.916 176.600 0.087 0.000 1.049 441 K CA 1.418 57.755 56.287 0.083 0.000 0.931 441 K CB -0.127 32.422 32.500 0.083 0.000 0.714 441 K HN 0.000 nan 8.250 nan 0.000 0.440 442 S N 1.181 116.922 115.700 0.067 0.000 2.382 442 S HA -0.130 4.340 4.470 0.000 0.000 0.228 442 S C 1.879 176.523 174.600 0.072 0.000 1.027 442 S CA 1.009 59.253 58.200 0.073 0.000 0.991 442 S CB -0.109 63.116 63.200 0.043 0.000 0.823 442 S HN 0.252 nan 8.310 nan 0.000 0.469 443 Q N 0.800 120.571 119.800 -0.048 0.000 2.119 443 Q HA 0.044 4.384 4.340 0.000 0.000 0.201 443 Q C 2.457 178.526 176.000 0.115 0.000 0.972 443 Q CA 0.884 56.648 55.803 -0.066 0.000 0.847 443 Q CB -0.797 27.506 28.738 -0.725 0.000 0.903 443 Q HN 0.440 nan 8.270 nan 0.000 0.433 444 V N 0.218 120.187 119.914 0.092 0.000 2.358 444 V HA -0.169 3.951 4.120 0.000 0.000 0.246 444 V C 2.252 178.409 176.094 0.104 0.000 1.047 444 V CA 1.910 64.283 62.300 0.121 0.000 1.035 444 V CB -1.082 30.807 31.823 0.110 0.000 0.658 444 V HN 0.422 nan 8.190 nan 0.000 0.452 445 G N -0.963 107.936 108.800 0.166 0.000 2.408 445 G HA2 -0.279 3.682 3.960 0.000 0.000 0.217 445 G HA3 -0.279 3.682 3.960 0.000 0.000 0.217 445 G C 1.525 176.618 174.900 0.322 0.000 1.150 445 G CA 0.769 46.026 45.100 0.261 0.000 0.776 445 G HN 0.461 nan 8.290 nan 0.000 0.542 446 F N 1.502 121.526 119.950 0.123 0.000 2.134 446 F HA 0.042 4.569 4.527 0.000 0.000 0.299 446 F C 2.347 178.203 175.800 0.094 0.000 1.097 446 F CA 0.799 58.865 58.000 0.110 0.000 1.264 446 F CB -0.209 38.832 39.000 0.068 0.000 1.001 446 F HN 0.113 nan 8.300 nan 0.000 0.479 447 I N -0.099 120.465 120.570 -0.010 0.000 2.233 447 I HA -0.249 3.921 4.170 0.000 0.000 0.243 447 I C 2.038 178.105 176.117 -0.083 0.000 1.093 447 I CA 1.330 62.563 61.300 -0.112 0.000 1.380 447 I CB -0.551 37.449 38.000 -0.001 0.000 1.067 447 I HN -0.002 nan 8.210 nan 0.000 0.413 448 D N 0.222 120.528 120.400 -0.157 0.000 2.117 448 D HA -0.184 4.456 4.640 0.000 0.000 0.197 448 D C 1.940 178.020 176.300 -0.368 0.000 0.987 448 D CA 1.807 55.590 54.000 -0.361 0.000 0.829 448 D CB -0.173 40.217 40.800 -0.684 0.000 0.961 448 D HN 0.447 nan 8.370 nan 0.000 0.460 449 Y N -0.838 119.517 120.300 0.091 0.000 2.509 449 Y HA 0.259 4.810 4.550 0.000 0.000 0.270 449 Y C 2.046 178.019 175.900 0.121 0.000 1.103 449 Y CA -0.084 58.083 58.100 0.111 0.000 1.278 449 Y CB 0.626 39.157 38.460 0.117 0.000 1.087 449 Y HN -0.128 nan 8.280 nan 0.000 0.542 450 I N -2.304 118.353 120.570 0.145 0.000 3.518 450 I HA -0.063 4.108 4.170 0.000 0.000 0.260 450 I C 1.779 177.870 176.117 -0.043 0.000 1.148 450 I CA 0.232 61.561 61.300 0.047 0.000 1.440 450 I CB -0.089 37.853 38.000 -0.096 0.000 1.485 450 I HN -0.213 nan 8.210 nan 0.000 0.456 451 V N 0.609 120.369 119.914 -0.256 0.000 2.244 451 V HA -0.311 3.809 4.120 0.000 0.000 0.244 451 V C 2.453 178.621 176.094 0.123 0.000 1.042 451 V CA 2.523 64.736 62.300 -0.145 0.000 1.006 451 V CB -0.915 30.670 31.823 -0.396 0.000 0.641 451 V HN 0.482 nan 8.190 nan 0.000 0.446 452 H N 1.411 120.485 119.070 0.007 0.000 2.290 452 H HA -0.115 4.442 4.556 0.000 0.000 0.298 452 H C -0.163 175.233 175.328 0.114 0.000 1.087 452 H CA 2.456 58.547 56.048 0.071 0.000 1.291 452 H CB -1.281 28.485 29.762 0.007 0.000 1.369 452 H HN 0.309 nan 8.280 nan 0.000 0.492 453 P HA -0.179 nan 4.420 nan 0.000 0.216 453 P C 1.645 178.952 177.300 0.012 0.000 1.150 453 P CA 1.283 64.413 63.100 0.050 0.000 0.843 453 P CB -0.087 31.700 31.700 0.144 0.000 0.787 454 L N -2.019 119.235 121.223 0.051 0.000 2.044 454 L HA 0.004 4.345 4.340 0.000 0.000 0.205 454 L C 2.043 178.863 176.870 -0.083 0.000 1.075 454 L CA 1.659 56.492 54.840 -0.013 0.000 0.747 454 L CB -1.461 40.586 42.059 -0.021 0.000 0.903 454 L HN -0.063 nan 8.230 nan 0.000 0.435 455 W N 0.380 121.641 121.300 -0.064 0.000 2.467 455 W HA -0.079 4.581 4.660 0.001 0.000 0.275 455 W C 2.599 179.082 176.519 -0.060 0.000 1.239 455 W CA 1.245 58.566 57.345 -0.038 0.000 1.266 455 W CB 0.015 29.424 29.460 -0.085 0.000 1.112 455 W HN 0.324 nan 8.180 nan 0.000 0.576 456 E N -0.328 119.852 120.200 -0.033 0.000 2.072 456 E HA -0.179 4.171 4.350 0.000 0.000 0.191 456 E C 1.764 178.354 176.600 -0.017 0.000 0.985 456 E CA 1.865 58.186 56.400 -0.132 0.000 0.801 456 E CB -0.120 29.365 29.700 -0.359 0.000 0.750 456 E HN 0.081 nan 8.360 nan 0.000 0.452 457 T N 0.843 115.395 114.554 -0.004 0.000 2.821 457 T HA -0.156 4.195 4.350 0.000 0.000 0.267 457 T C 1.239 175.955 174.700 0.027 0.000 1.046 457 T CA 1.010 63.112 62.100 0.004 0.000 1.139 457 T CB -0.407 68.463 68.868 0.003 0.000 0.871 457 T HN 0.430 nan 8.240 nan 0.000 0.454 458 W N 2.193 123.420 121.300 -0.121 0.000 2.355 458 W HA -0.104 4.556 4.660 0.000 0.000 0.309 458 W C 2.480 178.968 176.519 -0.051 0.000 1.206 458 W CA 1.186 58.449 57.345 -0.137 0.000 1.284 458 W CB -0.527 28.747 29.460 -0.310 0.000 1.145 458 W HN 0.297 nan 8.180 nan 0.000 0.502 459 A N 0.733 123.619 122.820 0.109 0.000 1.948 459 A HA -0.277 4.043 4.320 0.000 0.000 0.220 459 A C 1.565 179.092 177.584 -0.096 0.000 1.177 459 A CA 2.395 54.443 52.037 0.018 0.000 0.636 459 A CB -1.092 17.961 19.000 0.088 0.000 0.815 459 A HN 0.313 nan 8.150 nan 0.000 0.449 460 D N -1.025 119.322 120.400 -0.088 0.000 2.149 460 D HA -0.070 4.571 4.640 0.000 0.000 0.201 460 D C 1.753 177.957 176.300 -0.161 0.000 0.972 460 D CA 0.850 54.792 54.000 -0.098 0.000 0.835 460 D CB -0.154 40.607 40.800 -0.066 0.000 0.966 460 D HN 0.338 nan 8.370 nan 0.000 0.476 461 L N 0.264 121.339 121.223 -0.246 0.000 2.093 461 L HA -0.046 4.294 4.340 0.000 0.000 0.208 461 L C 1.619 178.265 176.870 -0.373 0.000 1.085 461 L CA 1.215 55.862 54.840 -0.322 0.000 0.755 461 L CB -0.030 41.770 42.059 -0.432 0.000 0.904 461 L HN 0.099 nan 8.230 nan 0.000 0.435 462 V N -1.979 117.664 119.914 -0.451 0.000 3.214 462 V HA 0.282 4.402 4.120 0.000 0.000 0.330 462 V C 0.402 176.372 176.094 -0.206 0.000 1.403 462 V CA -0.234 61.846 62.300 -0.367 0.000 1.143 462 V CB -1.082 30.442 31.823 -0.499 0.000 1.098 462 V HN 0.594 nan 8.190 nan 0.000 0.463 463 Q N 1.927 121.631 119.800 -0.160 0.000 2.333 463 Q HA 0.238 4.578 4.340 0.000 0.000 0.299 463 Q C -1.697 174.257 176.000 -0.078 0.000 1.067 463 Q CA 0.082 55.828 55.803 -0.096 0.000 0.943 463 Q CB -0.093 28.602 28.738 -0.072 0.000 1.233 463 Q HN 0.407 nan 8.270 nan 0.000 0.401 464 P HA 0.140 nan 4.420 nan 0.000 0.269 464 P C -0.623 176.655 177.300 -0.037 0.000 1.478 464 P CA -0.120 62.956 63.100 -0.041 0.000 1.045 464 P CB 0.489 32.172 31.700 -0.029 0.000 1.512 465 D N 1.432 121.804 120.400 -0.046 0.000 2.228 465 D HA -0.131 4.510 4.640 0.000 0.000 0.203 465 D C 1.414 177.699 176.300 -0.025 0.000 0.988 465 D CA 1.367 55.347 54.000 -0.034 0.000 0.864 465 D CB -0.234 40.545 40.800 -0.034 0.000 0.928 465 D HN 0.262 nan 8.370 nan 0.000 0.469 466 A N 0.044 122.862 122.820 -0.004 0.000 2.574 466 A HA 0.118 4.439 4.320 0.000 0.000 0.283 466 A C 1.657 179.236 177.584 -0.007 0.000 1.270 466 A CA -0.237 51.812 52.037 0.019 0.000 0.945 466 A CB 0.406 19.532 19.000 0.210 0.000 1.127 466 A HN -0.105 nan 8.150 nan 0.000 0.522 467 Q N 1.003 120.793 119.800 -0.018 0.000 2.119 467 Q HA -0.149 4.192 4.340 0.000 0.000 0.201 467 Q C 0.983 176.966 176.000 -0.028 0.000 0.972 467 Q CA 2.190 57.986 55.803 -0.011 0.000 0.847 467 Q CB -0.180 28.553 28.738 -0.008 0.000 0.903 467 Q HN 0.608 nan 8.270 nan 0.000 0.433 468 D N -0.207 120.163 120.400 -0.051 0.000 2.104 468 D HA -0.160 4.480 4.640 0.000 0.000 0.194 468 D C 1.934 178.181 176.300 -0.089 0.000 0.994 468 D CA 1.162 55.129 54.000 -0.055 0.000 0.830 468 D CB -0.227 40.540 40.800 -0.056 0.000 0.959 468 D HN 0.319 nan 8.370 nan 0.000 0.452 469 I N 0.286 120.748 120.570 -0.179 0.000 2.163 469 I HA -0.271 3.899 4.170 0.000 0.000 0.243 469 I C 2.251 178.254 176.117 -0.190 0.000 1.085 469 I CA 0.601 61.727 61.300 -0.290 0.000 1.347 469 I CB -0.025 37.636 38.000 -0.566 0.000 1.044 469 I HN -0.026 nan 8.210 nan 0.000 0.408 470 L N 0.299 121.468 121.223 -0.091 0.000 2.042 470 L HA -0.278 4.062 4.340 0.000 0.000 0.210 470 L C 2.053 178.935 176.870 0.020 0.000 1.076 470 L CA 1.915 56.758 54.840 0.004 0.000 0.749 470 L CB -0.922 41.174 42.059 0.061 0.000 0.893 470 L HN 0.271 nan 8.230 nan 0.000 0.432 471 D N -1.552 118.850 120.400 0.003 0.000 2.117 471 D HA -0.139 4.501 4.640 0.000 0.000 0.198 471 D C 2.032 178.340 176.300 0.014 0.000 0.982 471 D CA 1.748 55.756 54.000 0.014 0.000 0.828 471 D CB -0.237 40.569 40.800 0.010 0.000 0.967 471 D HN 0.308 nan 8.370 nan 0.000 0.464 472 T N 1.452 116.005 114.554 -0.003 0.000 2.788 472 T HA -0.132 4.218 4.350 0.000 0.000 0.268 472 T C 1.914 176.621 174.700 0.012 0.000 1.044 472 T CA 0.424 62.530 62.100 0.011 0.000 1.139 472 T CB -0.255 68.620 68.868 0.012 0.000 0.867 472 T HN 0.017 nan 8.240 nan 0.000 0.454 473 L N 1.407 122.614 121.223 -0.026 0.000 2.093 473 L HA -0.009 4.331 4.340 0.000 0.000 0.208 473 L C 2.241 179.136 176.870 0.042 0.000 1.085 473 L CA 1.717 56.543 54.840 -0.024 0.000 0.755 473 L CB -0.594 41.433 42.059 -0.052 0.000 0.904 473 L HN 0.256 nan 8.230 nan 0.000 0.435 474 E N -0.755 119.471 120.200 0.044 0.000 2.106 474 E HA -0.193 4.157 4.350 0.000 0.000 0.192 474 E C 1.657 178.300 176.600 0.071 0.000 0.984 474 E CA 1.187 57.608 56.400 0.036 0.000 0.806 474 E CB -0.098 29.615 29.700 0.022 0.000 0.750 474 E HN 0.547 nan 8.360 nan 0.000 0.458 475 D N 0.538 120.987 120.400 0.081 0.000 2.117 475 D HA -0.095 4.545 4.640 0.000 0.000 0.198 475 D C 1.622 178.030 176.300 0.180 0.000 0.982 475 D CA 0.730 54.795 54.000 0.108 0.000 0.828 475 D CB -0.242 40.606 40.800 0.080 0.000 0.967 475 D HN 0.064 nan 8.370 nan 0.000 0.464 476 N N 0.719 119.541 118.700 0.203 0.000 2.171 476 N HA -0.106 4.634 4.740 0.000 0.000 0.184 476 N C 1.752 177.549 175.510 0.477 0.000 1.021 476 N CA 0.394 53.660 53.050 0.359 0.000 0.854 476 N CB -0.209 38.522 38.487 0.406 0.000 0.994 476 N HN 0.172 nan 8.380 nan 0.000 0.426 477 R N 1.143 121.838 120.500 0.325 0.000 2.091 477 R HA -0.042 4.298 4.340 0.000 0.000 0.238 477 R C 1.034 177.487 176.300 0.255 0.000 1.136 477 R CA 1.238 57.508 56.100 0.283 0.000 0.959 477 R CB -0.148 30.228 30.300 0.127 0.000 0.856 477 R HN 0.202 nan 8.270 nan 0.000 0.437 478 N N -0.099 118.719 118.700 0.198 0.000 2.188 478 N HA -0.180 4.560 4.740 0.000 0.000 0.184 478 N C 1.278 176.887 175.510 0.166 0.000 1.018 478 N CA 1.192 54.329 53.050 0.145 0.000 0.858 478 N CB -0.555 37.994 38.487 0.103 0.000 0.989 478 N HN 0.357 nan 8.380 nan 0.000 0.426 479 W N 0.918 122.248 121.300 0.051 0.000 2.355 479 W HA -0.155 4.506 4.660 0.000 0.000 0.309 479 W C 1.760 178.251 176.519 -0.047 0.000 1.206 479 W CA 1.173 58.502 57.345 -0.027 0.000 1.284 479 W CB -0.546 28.861 29.460 -0.088 0.000 1.145 479 W HN 0.001 nan 8.180 nan 0.000 0.502 480 Y N 0.604 121.057 120.300 0.255 0.000 2.224 480 Y HA -0.287 4.263 4.550 0.000 0.000 0.289 480 Y C 2.677 178.529 175.900 -0.081 0.000 1.146 480 Y CA 2.276 60.411 58.100 0.059 0.000 1.182 480 Y CB -1.199 37.388 38.460 0.212 0.000 0.983 480 Y HN 0.060 nan 8.280 nan 0.000 0.524 481 Q N 0.407 120.285 119.800 0.131 0.000 2.124 481 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 481 Q C 2.263 178.232 176.000 -0.051 0.000 0.977 481 Q CA 2.121 57.952 55.803 0.047 0.000 0.850 481 Q CB -0.520 28.252 28.738 0.056 0.000 0.901 481 Q HN 0.392 nan 8.270 nan 0.000 0.429 482 S N -1.370 114.249 115.700 -0.136 0.000 2.515 482 S HA -0.014 4.457 4.470 0.000 0.000 0.231 482 S C 1.525 175.945 174.600 -0.300 0.000 0.987 482 S CA 0.540 58.619 58.200 -0.201 0.000 0.936 482 S CB -0.084 62.986 63.200 -0.216 0.000 0.766 482 S HN 0.305 nan 8.310 nan 0.000 0.528 483 M N 0.987 120.354 119.600 -0.389 0.000 2.541 483 M HA 0.422 4.903 4.480 0.000 0.000 0.252 483 M C 0.191 176.390 176.300 -0.168 0.000 1.125 483 M CA 0.110 55.182 55.300 -0.380 0.000 1.091 483 M CB -0.683 31.583 32.600 -0.558 0.000 1.420 483 M HN 0.316 nan 8.290 nan 0.000 0.486 484 I N 1.978 122.488 120.570 -0.099 0.000 2.337 484 I HA 0.123 4.294 4.170 0.000 0.000 0.291 484 I C -1.538 174.555 176.117 -0.039 0.000 1.046 484 I CA -1.582 59.696 61.300 -0.037 0.000 1.324 484 I CB 0.321 38.321 38.000 -0.001 0.000 1.409 484 I HN 0.043 nan 8.210 nan 0.000 0.494 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 485 P CB 0.000 31.690 31.700 -0.017 0.000 0.726