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 3ela_1_H DATA FIRST_RESID 153 DATA SEQUENCE IVGGKDcPKG EcPWQVLLLV NGAQLcGGTL INTIWVVSAA HcFDKIKNWR DATA SEQUENCE NLIAVLGEHD LSEHDGDEQS RRVAQVIIPS TYVPGTTNHD IALLRLHQPV DATA SEQUENCE VLTDHVVPLC LPERTFSERT LAFVRFSLVS GWGQLLDRGA TALVLQVLNV DATA SEQUENCE PRLMTQDcLQ QSRKVGDSPN ITEYMFcAGY SDGSKDScKG DSGGPHATHY DATA SEQUENCE RGTWYLTGIV SWGQGcATVG HFGVYTRVSQ YIEWLQKLMR SEPRPGVLLR DATA SEQUENCE APFP 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 153 I HA 0.000 nan 4.170 nan 0.000 0.288 153 I C 0.000 176.126 176.117 0.015 0.000 1.063 153 I CA 0.000 61.312 61.300 0.020 0.000 1.566 153 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 154 V N 4.018 123.949 119.914 0.029 0.000 2.432 154 V HA 0.626 4.747 4.120 0.002 0.000 0.275 154 V C 1.294 177.394 176.094 0.010 0.000 1.043 154 V CA 0.394 62.704 62.300 0.017 0.000 0.925 154 V CB 1.029 32.864 31.823 0.021 0.000 0.985 154 V HN 1.113 nan 8.190 nan 0.000 0.466 155 G N 3.492 112.286 108.800 -0.009 0.000 2.198 155 G HA2 -0.141 3.820 3.960 0.002 0.000 0.260 155 G HA3 -0.141 3.820 3.960 0.002 0.000 0.260 155 G C 0.462 175.347 174.900 -0.026 0.000 1.025 155 G CA 0.253 45.336 45.100 -0.028 0.000 0.769 155 G HN 1.309 nan 8.290 nan 0.000 0.507 156 G N -0.955 107.836 108.800 -0.014 0.000 2.702 156 G HA2 0.759 4.720 3.960 0.002 0.000 0.254 156 G HA3 0.759 4.720 3.960 0.002 0.000 0.254 156 G C -0.010 174.874 174.900 -0.028 0.000 1.380 156 G CA -0.439 44.652 45.100 -0.015 0.000 1.042 156 G HN 0.554 nan 8.290 nan 0.000 0.557 157 K N -0.395 119.985 120.400 -0.034 0.000 2.352 157 K HA 0.398 4.719 4.320 0.002 0.000 0.240 157 K C -1.515 175.053 176.600 -0.053 0.000 1.017 157 K CA -0.934 55.331 56.287 -0.037 0.000 0.851 157 K CB 1.462 33.944 32.500 -0.031 0.000 1.261 157 K HN 0.194 nan 8.250 nan 0.000 0.451 158 D N 1.087 121.462 120.400 -0.041 0.000 2.487 158 D HA -0.037 4.604 4.640 0.002 0.000 0.243 158 D C -0.412 175.868 176.300 -0.034 0.000 1.154 158 D CA -0.130 53.846 54.000 -0.041 0.000 0.876 158 D CB 0.451 41.252 40.800 0.003 0.000 1.161 158 D HN 0.390 nan 8.370 nan 0.000 0.478 159 c N 5.455 124.018 118.600 -0.061 0.000 2.624 159 c HA 0.177 4.748 4.570 0.002 0.000 0.397 159 c C -2.086 172.020 174.090 0.026 0.000 1.331 159 c CA -1.522 54.770 56.329 -0.062 0.000 1.716 159 c CB -0.757 41.673 42.510 -0.134 0.000 2.452 159 c HN 0.416 nan 8.230 nan 0.000 0.586 160 P HA 0.028 nan 4.420 nan 0.000 0.262 160 P C -0.466 176.772 177.300 -0.103 0.000 1.182 160 P CA 0.295 63.376 63.100 -0.031 0.000 0.761 160 P CB 0.349 32.017 31.700 -0.054 0.000 0.795 161 K N 2.562 122.812 120.400 -0.250 0.000 2.491 161 K HA 0.110 4.431 4.320 0.002 0.000 0.279 161 K C 1.276 177.796 176.600 -0.134 0.000 1.026 161 K CA 1.250 57.284 56.287 -0.421 0.000 1.070 161 K CB -0.628 31.465 32.500 -0.678 0.000 0.887 161 K HN 0.805 nan 8.250 nan 0.000 0.481 162 G N 3.470 112.238 108.800 -0.053 0.000 2.199 162 G HA2 -0.262 3.699 3.960 0.002 0.000 0.254 162 G HA3 -0.262 3.699 3.960 0.002 0.000 0.254 162 G C 0.416 175.155 174.900 -0.268 0.000 0.982 162 G CA 0.441 45.489 45.100 -0.086 0.000 0.632 162 G HN 0.782 nan 8.290 nan 0.000 0.529 163 E N -0.989 119.050 120.200 -0.269 0.000 2.474 163 E HA 0.254 4.605 4.350 0.002 0.000 0.195 163 E C 0.384 176.662 176.600 -0.536 0.000 1.039 163 E CA 0.347 56.536 56.400 -0.352 0.000 0.881 163 E CB 0.441 29.996 29.700 -0.241 0.000 0.970 163 E HN 0.400 nan 8.360 nan 0.000 0.486 164 c N 1.681 119.960 118.600 -0.534 0.000 2.987 164 c HA 0.253 4.824 4.570 0.002 0.000 0.262 164 c C -1.765 171.814 174.090 -0.851 0.000 1.531 164 c CA -1.119 54.776 56.329 -0.724 0.000 1.571 164 c CB -0.273 41.987 42.510 -0.416 0.000 2.381 164 c HN 0.248 nan 8.230 nan 0.000 0.519 165 P HA -0.020 nan 4.420 nan 0.000 0.233 165 P C 0.664 177.749 177.300 -0.359 0.000 1.167 165 P CA 0.925 63.647 63.100 -0.629 0.000 0.770 165 P CB -0.031 31.322 31.700 -0.578 0.000 0.837 166 W N -1.280 120.021 121.300 0.001 0.000 3.316 166 W HA 0.423 5.084 4.660 0.002 0.000 0.327 166 W C 0.377 176.936 176.519 0.067 0.000 1.232 166 W CA -0.582 56.787 57.345 0.041 0.000 1.805 166 W CB -1.338 28.145 29.460 0.039 0.000 1.090 166 W HN -0.146 nan 8.180 nan 0.000 0.654 167 Q N 2.137 122.003 119.800 0.111 0.000 2.296 167 Q HA 0.323 4.664 4.340 0.002 0.000 0.262 167 Q C -0.549 175.603 176.000 0.254 0.000 0.981 167 Q CA -0.012 55.895 55.803 0.173 0.000 0.905 167 Q CB 1.030 29.781 28.738 0.023 0.000 1.186 167 Q HN 0.107 nan 8.270 nan 0.000 0.399 168 V N 5.361 125.439 119.914 0.274 0.000 2.472 168 V HA 0.400 4.521 4.120 0.002 0.000 0.290 168 V C -0.447 175.842 176.094 0.324 0.000 1.037 168 V CA -0.964 61.486 62.300 0.250 0.000 0.908 168 V CB 1.359 33.300 31.823 0.197 0.000 0.985 168 V HN 0.782 nan 8.190 nan 0.000 0.454 169 L N 5.575 126.922 121.223 0.207 0.000 2.309 169 L HA 0.597 4.938 4.340 0.002 0.000 0.282 169 L C -0.690 176.208 176.870 0.046 0.000 1.036 169 L CA 0.093 54.990 54.840 0.095 0.000 0.806 169 L CB 1.117 42.984 42.059 -0.319 0.000 1.220 169 L HN 0.532 nan 8.230 nan 0.000 0.429 170 L N 6.276 127.534 121.223 0.058 0.000 2.296 170 L HA 0.507 4.848 4.340 0.002 0.000 0.286 170 L C -0.737 176.132 176.870 -0.001 0.000 1.023 170 L CA -0.521 54.348 54.840 0.047 0.000 0.812 170 L CB 1.446 43.557 42.059 0.088 0.000 1.223 170 L HN 0.568 nan 8.230 nan 0.000 0.421 171 L N 3.982 125.200 121.223 -0.008 0.000 2.330 171 L HA 0.773 5.114 4.340 0.002 0.000 0.271 171 L C -0.387 176.474 176.870 -0.014 0.000 1.013 171 L CA -0.895 53.926 54.840 -0.031 0.000 0.816 171 L CB 2.294 44.323 42.059 -0.050 0.000 1.287 171 L HN 0.420 nan 8.230 nan 0.000 0.435 172 V N -1.038 118.856 119.914 -0.032 0.000 2.808 172 V HA 0.594 4.715 4.120 0.002 0.000 0.308 172 V C 0.189 176.259 176.094 -0.041 0.000 1.099 172 V CA -0.036 62.244 62.300 -0.033 0.000 0.920 172 V CB 1.167 32.956 31.823 -0.056 0.000 1.014 172 V HN 0.950 nan 8.190 nan 0.000 0.425 173 N N 1.870 120.550 118.700 -0.033 0.000 2.686 173 N HA 0.046 4.787 4.740 0.002 0.000 0.249 173 N C 2.231 177.723 175.510 -0.029 0.000 1.082 173 N CA 2.462 55.495 53.050 -0.029 0.000 0.725 173 N CB -1.581 36.886 38.487 -0.035 0.000 1.009 173 N HN 2.955 nan 8.380 nan 0.000 0.545 174 G N -3.669 105.113 108.800 -0.030 0.000 2.279 174 G HA2 0.345 4.307 3.960 0.002 0.000 0.223 174 G HA3 0.345 4.307 3.960 0.002 0.000 0.223 174 G C 0.459 175.332 174.900 -0.046 0.000 1.015 174 G CA 1.315 46.395 45.100 -0.034 0.000 0.621 174 G HN 2.382 nan 8.290 nan 0.000 0.506 175 A N 0.512 123.305 122.820 -0.046 0.000 2.303 175 A HA 0.738 5.059 4.320 0.002 0.000 0.317 175 A C 0.450 178.001 177.584 -0.056 0.000 1.149 175 A CA -0.081 51.926 52.037 -0.051 0.000 0.822 175 A CB 0.480 19.454 19.000 -0.044 0.000 1.131 175 A HN 0.488 nan 8.150 nan 0.000 0.493 176 Q N 0.462 120.227 119.800 -0.058 0.000 2.308 176 Q HA 0.011 4.352 4.340 0.002 0.000 0.313 176 Q C 0.218 176.191 176.000 -0.046 0.000 1.075 176 Q CA 0.152 55.924 55.803 -0.051 0.000 0.995 176 Q CB 0.424 29.141 28.738 -0.034 0.000 1.107 176 Q HN 0.697 nan 8.270 nan 0.000 0.380 177 L N 2.622 123.814 121.223 -0.051 0.000 2.670 177 L HA 0.305 4.647 4.340 0.002 0.000 0.177 177 L C -0.036 176.788 176.870 -0.077 0.000 1.181 177 L CA 1.101 55.889 54.840 -0.086 0.000 0.856 177 L CB 0.882 42.869 42.059 -0.120 0.000 1.205 177 L HN 0.782 nan 8.230 nan 0.000 0.506 178 c N -2.403 116.168 118.600 -0.049 0.000 3.276 178 c HA 0.757 5.328 4.570 0.002 0.000 0.370 178 c C 0.334 174.469 174.090 0.074 0.000 1.624 178 c CA -0.470 55.841 56.329 -0.030 0.000 1.179 178 c CB 0.960 43.368 42.510 -0.169 0.000 1.909 178 c HN 0.590 nan 8.230 nan 0.000 0.434 179 G N -0.720 108.141 108.800 0.102 0.000 2.887 179 G HA2 0.817 4.778 3.960 0.002 0.000 0.277 179 G HA3 0.817 4.778 3.960 0.002 0.000 0.277 179 G C -0.558 174.437 174.900 0.158 0.000 1.346 179 G CA 0.113 45.321 45.100 0.181 0.000 1.058 179 G HN 1.481 nan 8.290 nan 0.000 0.535 180 G N -2.139 106.776 108.800 0.193 0.000 2.576 180 G HA2 0.558 4.519 3.960 0.002 0.000 0.290 180 G HA3 0.558 4.519 3.960 0.002 0.000 0.290 180 G C -1.247 173.782 174.900 0.215 0.000 1.442 180 G CA -0.374 44.842 45.100 0.193 0.000 0.792 180 G HN 0.723 nan 8.290 nan 0.000 0.491 181 T N 0.295 114.977 114.554 0.214 0.000 2.856 181 T HA 0.536 4.888 4.350 0.002 0.000 0.283 181 T C -0.678 174.160 174.700 0.231 0.000 1.008 181 T CA -0.431 61.813 62.100 0.240 0.000 0.997 181 T CB 1.961 70.950 68.868 0.202 0.000 0.992 181 T HN 0.514 nan 8.240 nan 0.000 0.454 182 L N 4.454 125.836 121.223 0.265 0.000 2.260 182 L HA 0.460 4.801 4.340 0.002 0.000 0.289 182 L C 0.859 177.859 176.870 0.216 0.000 1.057 182 L CA -0.231 54.753 54.840 0.239 0.000 0.811 182 L CB 0.084 42.288 42.059 0.241 0.000 1.184 182 L HN 0.777 nan 8.230 nan 0.000 0.429 183 I N 1.213 121.907 120.570 0.207 0.000 3.462 183 I HA 0.378 4.549 4.170 0.002 0.000 0.290 183 I C 0.106 176.331 176.117 0.179 0.000 1.236 183 I CA 0.015 61.417 61.300 0.170 0.000 1.418 183 I CB -0.135 37.950 38.000 0.142 0.000 1.102 183 I HN 0.681 nan 8.210 nan 0.000 0.441 184 N N -0.470 118.365 118.700 0.225 0.000 3.449 184 N HA 0.085 4.826 4.740 0.002 0.000 0.312 184 N C 0.644 176.255 175.510 0.168 0.000 1.557 184 N CA 0.062 53.229 53.050 0.195 0.000 0.864 184 N CB 0.088 38.702 38.487 0.211 0.000 1.799 184 N HN -0.040 nan 8.380 nan 0.000 0.554 185 T N -2.083 112.542 114.554 0.118 0.000 2.803 185 T HA -0.143 4.208 4.350 0.002 0.000 0.269 185 T C 1.442 176.140 174.700 -0.003 0.000 1.052 185 T CA 1.803 63.939 62.100 0.060 0.000 1.136 185 T CB -0.737 68.155 68.868 0.040 0.000 0.864 185 T HN 0.672 nan 8.240 nan 0.000 0.467 186 I N -4.708 115.816 120.570 -0.077 0.000 4.154 186 I HA 0.558 4.729 4.170 0.002 0.000 0.334 186 I C -0.570 175.318 176.117 -0.380 0.000 1.371 186 I CA -1.309 59.814 61.300 -0.295 0.000 1.110 186 I CB 0.179 37.880 38.000 -0.499 0.000 1.085 186 I HN 0.044 nan 8.210 nan 0.000 0.398 187 W N 1.160 122.484 121.300 0.040 0.000 2.619 187 W HA 0.699 5.360 4.660 0.002 0.000 0.327 187 W C -1.134 175.424 176.519 0.065 0.000 1.027 187 W CA -1.054 56.314 57.345 0.039 0.000 1.233 187 W CB 2.092 31.568 29.460 0.027 0.000 1.370 187 W HN -0.352 nan 8.180 nan 0.000 0.453 188 V N 4.459 124.578 119.914 0.342 0.000 2.444 188 V HA 0.364 4.486 4.120 0.002 0.000 0.294 188 V C -0.295 175.947 176.094 0.246 0.000 1.022 188 V CA -1.048 61.402 62.300 0.249 0.000 0.850 188 V CB 1.519 33.457 31.823 0.193 0.000 0.992 188 V HN 0.273 nan 8.190 nan 0.000 0.426 189 V N 4.111 124.153 119.914 0.214 0.000 2.498 189 V HA 0.545 4.666 4.120 0.002 0.000 0.279 189 V C 0.463 176.667 176.094 0.183 0.000 1.048 189 V CA 0.513 62.926 62.300 0.187 0.000 0.967 189 V CB 1.546 33.467 31.823 0.163 0.000 0.988 189 V HN 0.974 nan 8.190 nan 0.000 0.473 190 S N 2.705 118.515 115.700 0.185 0.000 2.998 190 S HA 0.909 5.380 4.470 0.002 0.000 0.307 190 S C -0.371 174.295 174.600 0.111 0.000 1.063 190 S CA 0.070 58.378 58.200 0.179 0.000 0.895 190 S CB 1.692 65.072 63.200 0.300 0.000 1.362 190 S HN 0.999 nan 8.310 nan 0.000 0.657 191 A N 0.059 122.904 122.820 0.041 0.000 2.325 191 A HA 0.788 5.110 4.320 0.002 0.000 0.333 191 A C 0.726 178.278 177.584 -0.053 0.000 1.155 191 A CA 0.046 52.042 52.037 -0.067 0.000 0.814 191 A CB 0.905 19.782 19.000 -0.205 0.000 1.206 191 A HN 1.069 nan 8.150 nan 0.000 0.482 192 A N 0.481 123.211 122.820 -0.149 0.000 2.016 192 A HA -0.047 4.274 4.320 0.002 0.000 0.217 192 A C 1.746 179.228 177.584 -0.170 0.000 1.162 192 A CA 1.530 53.429 52.037 -0.230 0.000 0.662 192 A CB -0.970 17.478 19.000 -0.921 0.000 0.812 192 A HN 1.074 nan 8.150 nan 0.000 0.450 193 H N -1.266 117.728 119.070 -0.127 0.000 2.421 193 H HA -0.142 4.415 4.556 0.002 0.000 0.298 193 H C 1.782 177.061 175.328 -0.081 0.000 1.087 193 H CA 1.587 57.654 56.048 0.032 0.000 1.330 193 H CB -0.863 28.959 29.762 0.101 0.000 1.388 193 H HN 0.391 nan 8.280 nan 0.000 0.526 194 c N 0.732 118.916 118.600 -0.693 0.000 2.400 194 c HA -0.123 4.448 4.570 0.002 0.000 0.291 194 c C 1.425 175.030 174.090 -0.809 0.000 1.372 194 c CA 0.771 56.600 56.329 -0.835 0.000 1.800 194 c CB -1.750 40.042 42.510 -1.196 0.000 1.869 194 c HN 0.507 nan 8.230 nan 0.000 0.533 195 F N -0.316 119.624 119.950 -0.017 0.000 2.683 195 F HA 0.200 4.729 4.527 0.002 0.000 0.306 195 F C 1.361 177.210 175.800 0.081 0.000 1.102 195 F CA -0.272 57.745 58.000 0.028 0.000 1.244 195 F CB -0.493 38.592 39.000 0.140 0.000 1.029 195 F HN 0.021 nan 8.300 nan 0.000 0.545 196 D N 1.102 121.615 120.400 0.188 0.000 2.097 196 D HA -0.123 4.518 4.640 0.002 0.000 0.195 196 D C 1.598 177.962 176.300 0.106 0.000 0.989 196 D CA 1.514 55.630 54.000 0.193 0.000 0.827 196 D CB -0.019 40.892 40.800 0.184 0.000 0.966 196 D HN 0.230 nan 8.370 nan 0.000 0.456 197 K N -0.068 120.347 120.400 0.025 0.000 2.387 197 K HA 0.146 4.468 4.320 0.002 0.000 0.198 197 K C 0.085 176.618 176.600 -0.113 0.000 1.022 197 K CA -0.314 55.959 56.287 -0.024 0.000 1.128 197 K CB 0.923 33.409 32.500 -0.023 0.000 0.853 197 K HN 0.032 nan 8.250 nan 0.000 0.523 198 I N 2.423 122.862 120.570 -0.218 0.000 2.752 198 I HA -0.144 4.027 4.170 0.002 0.000 0.289 198 I C 1.463 177.272 176.117 -0.513 0.000 1.197 198 I CA 0.895 61.910 61.300 -0.474 0.000 1.432 198 I CB 0.325 37.764 38.000 -0.935 0.000 1.359 198 I HN 0.249 nan 8.210 nan 0.000 0.571 199 K N 4.897 125.059 120.400 -0.396 0.000 2.274 199 K HA 0.133 4.454 4.320 0.002 0.000 0.219 199 K C 1.118 177.555 176.600 -0.273 0.000 1.058 199 K CA 0.775 56.901 56.287 -0.268 0.000 0.920 199 K CB -1.136 nan 32.500 nan 0.000 1.124 199 K HN 0.724 nan 8.250 nan 0.000 0.464 200 N N 0.918 119.504 118.700 -0.190 0.000 2.671 200 N HA 0.294 5.035 4.740 0.002 0.000 0.274 200 N C 0.783 176.252 175.510 -0.068 0.000 1.188 200 N CA 0.016 53.019 53.050 -0.078 0.000 1.065 200 N CB -1.185 nan 38.487 nan 0.000 1.415 200 N HN 0.545 nan 8.380 nan 0.000 0.511 201 W N 0.375 121.696 121.300 0.035 0.000 2.342 201 W HA -0.197 4.464 4.660 0.002 0.000 0.297 201 W C 2.777 179.309 176.519 0.022 0.000 1.213 201 W CA 2.019 59.385 57.345 0.035 0.000 1.251 201 W CB 0.010 29.485 29.460 0.024 0.000 1.136 201 W HN 0.741 nan 8.180 nan 0.000 0.526 202 R N 1.602 122.242 120.500 0.233 0.000 2.094 202 R HA -0.208 4.133 4.340 0.002 0.000 0.239 202 R C 1.215 177.569 176.300 0.090 0.000 1.137 202 R CA 2.075 58.254 56.100 0.132 0.000 0.943 202 R CB -2.263 28.092 30.300 0.092 0.000 0.850 202 R HN 0.468 nan 8.270 nan 0.000 0.433 203 N N 0.927 119.665 118.700 0.063 0.000 2.375 203 N HA 0.053 4.794 4.740 0.002 0.000 0.220 203 N C -0.249 175.284 175.510 0.040 0.000 1.170 203 N CA -0.184 52.888 53.050 0.037 0.000 0.833 203 N CB 0.090 38.585 38.487 0.013 0.000 1.069 203 N HN 0.367 nan 8.380 nan 0.000 0.479 204 L N 1.364 122.633 121.223 0.078 0.000 2.454 204 L HA 0.368 4.709 4.340 0.002 0.000 0.284 204 L C -0.284 176.635 176.870 0.081 0.000 1.139 204 L CA -0.444 54.453 54.840 0.097 0.000 0.911 204 L CB -0.603 41.566 42.059 0.183 0.000 1.262 204 L HN 0.034 nan 8.230 nan 0.000 0.453 205 I N 3.535 124.136 120.570 0.051 0.000 2.918 205 I HA 0.679 4.850 4.170 0.002 0.000 0.316 205 I C 0.187 176.331 176.117 0.044 0.000 1.001 205 I CA -0.478 60.844 61.300 0.036 0.000 1.142 205 I CB 1.611 39.618 38.000 0.011 0.000 1.356 205 I HN 0.688 nan 8.210 nan 0.000 0.524 206 A N 3.708 126.549 122.820 0.035 0.000 2.411 206 A HA 0.683 5.005 4.320 0.002 0.000 0.285 206 A C -1.202 176.396 177.584 0.024 0.000 1.129 206 A CA -0.435 51.630 52.037 0.047 0.000 0.736 206 A CB 0.967 20.006 19.000 0.064 0.000 1.186 206 A HN 0.339 nan 8.150 nan 0.000 0.445 207 V N 3.372 123.290 119.914 0.006 0.000 2.435 207 V HA 0.596 4.717 4.120 0.002 0.000 0.290 207 V C -0.194 175.910 176.094 0.016 0.000 1.030 207 V CA -0.362 61.925 62.300 -0.023 0.000 0.881 207 V CB 1.136 32.898 31.823 -0.102 0.000 0.983 207 V HN 0.793 nan 8.190 nan 0.000 0.445 208 L N 2.799 124.038 121.223 0.026 0.000 2.323 208 L HA 0.848 5.189 4.340 0.002 0.000 0.265 208 L C 1.095 177.991 176.870 0.043 0.000 1.012 208 L CA 0.357 55.236 54.840 0.065 0.000 0.820 208 L CB 1.964 44.069 42.059 0.077 0.000 1.334 208 L HN 0.852 nan 8.230 nan 0.000 0.427 209 G N 0.673 109.518 108.800 0.074 0.000 2.184 209 G HA2 -0.296 3.666 3.960 0.002 0.000 0.264 209 G HA3 -0.296 3.666 3.960 0.002 0.000 0.264 209 G C 0.195 175.128 174.900 0.055 0.000 0.975 209 G CA 0.516 45.655 45.100 0.064 0.000 0.642 209 G HN 0.631 nan 8.290 nan 0.000 0.536 210 E N -0.528 119.716 120.200 0.073 0.000 2.392 210 E HA 0.583 4.934 4.350 0.002 0.000 0.256 210 E C 0.904 177.704 176.600 0.333 0.000 1.145 210 E CA 0.489 56.915 56.400 0.044 0.000 0.929 210 E CB 0.516 30.096 29.700 -0.199 0.000 0.998 210 E HN 0.625 nan 8.360 nan 0.000 0.442 211 H N 0.023 119.207 119.070 0.190 0.000 1.791 211 H HA 0.208 4.765 4.556 0.002 0.000 0.134 211 H C -0.907 174.606 175.328 0.308 0.000 1.063 211 H CA 0.130 56.372 56.048 0.323 0.000 0.847 211 H CB 0.211 30.041 29.762 0.114 0.000 0.609 211 H HN 0.439 nan 8.280 nan 0.000 0.298 212 D N 2.241 122.651 120.400 0.017 0.000 2.477 212 D HA 0.157 4.798 4.640 0.002 0.000 0.239 212 D C 1.443 177.686 176.300 -0.096 0.000 1.102 212 D CA -0.182 53.779 54.000 -0.064 0.000 0.901 212 D CB 0.794 41.598 40.800 0.007 0.000 1.026 212 D HN 0.422 nan 8.370 nan 0.000 0.515 213 L N 1.953 123.065 121.223 -0.185 0.000 2.103 213 L HA -0.298 4.043 4.340 0.002 0.000 0.215 213 L C 2.330 179.124 176.870 -0.127 0.000 1.080 213 L CA 1.681 56.374 54.840 -0.246 0.000 0.764 213 L CB -1.016 40.870 42.059 -0.288 0.000 0.890 213 L HN 0.363 nan 8.230 nan 0.000 0.435 214 S N -0.389 115.267 115.700 -0.073 0.000 2.423 214 S HA -0.144 4.327 4.470 0.002 0.000 0.231 214 S C 0.723 175.312 174.600 -0.019 0.000 1.014 214 S CA 0.552 58.729 58.200 -0.039 0.000 0.965 214 S CB -0.267 62.920 63.200 -0.021 0.000 0.785 214 S HN 0.694 nan 8.310 nan 0.000 0.495 215 E N 0.187 120.380 120.200 -0.013 0.000 2.263 215 E HA 0.245 4.596 4.350 0.002 0.000 0.268 215 E C -1.158 175.463 176.600 0.034 0.000 0.884 215 E CA -0.915 55.497 56.400 0.021 0.000 0.766 215 E CB 0.716 30.433 29.700 0.027 0.000 1.196 215 E HN 0.283 nan 8.360 nan 0.000 0.416 216 H N 4.289 123.340 119.070 -0.032 0.000 2.878 216 H HA 0.095 4.652 4.556 0.002 0.000 0.290 216 H C -0.804 174.507 175.328 -0.028 0.000 1.065 216 H CA 0.457 56.484 56.048 -0.034 0.000 1.477 216 H CB 0.733 30.473 29.762 -0.036 0.000 1.484 216 H HN 0.809 nan 8.280 nan 0.000 0.504 217 D N 2.195 122.626 120.400 0.051 0.000 2.689 217 D HA 0.179 4.820 4.640 0.002 0.000 0.255 217 D C 1.444 177.771 176.300 0.044 0.000 1.113 217 D CA -0.115 53.921 54.000 0.060 0.000 1.115 217 D CB -0.049 40.742 40.800 -0.015 0.000 1.334 217 D HN 0.548 nan 8.370 nan 0.000 0.621 218 G N 0.026 108.823 108.800 -0.004 0.000 2.867 218 G HA2 -0.354 3.607 3.960 0.002 0.000 0.244 218 G HA3 -0.354 3.607 3.960 0.002 0.000 0.244 218 G C 0.749 175.635 174.900 -0.023 0.000 1.151 218 G CA 1.867 46.953 45.100 -0.022 0.000 0.750 218 G HN 0.623 nan 8.290 nan 0.000 0.652 219 D N 0.396 120.732 120.400 -0.107 0.000 2.469 219 D HA 0.218 4.859 4.640 0.002 0.000 0.213 219 D C 0.294 176.547 176.300 -0.079 0.000 1.135 219 D CA -0.080 53.854 54.000 -0.110 0.000 0.834 219 D CB 0.315 40.959 40.800 -0.260 0.000 1.009 219 D HN 0.408 nan 8.370 nan 0.000 0.507 220 E N 1.267 121.385 120.200 -0.137 0.000 2.384 220 E HA 0.187 4.538 4.350 0.002 0.000 0.266 220 E C 0.051 176.614 176.600 -0.062 0.000 1.012 220 E CA 0.386 56.703 56.400 -0.138 0.000 0.901 220 E CB 0.671 30.190 29.700 -0.302 0.000 0.967 220 E HN 0.069 nan 8.360 nan 0.000 0.435 221 Q N 1.534 121.317 119.800 -0.028 0.000 2.321 221 Q HA 0.498 4.840 4.340 0.002 0.000 0.270 221 Q C -0.882 175.115 176.000 -0.006 0.000 1.032 221 Q CA -0.690 55.112 55.803 -0.002 0.000 0.784 221 Q CB 2.148 30.894 28.738 0.014 0.000 1.264 221 Q HN 0.415 nan 8.270 nan 0.000 0.448 222 S N 1.889 117.588 115.700 -0.002 0.000 2.651 222 S HA 0.693 5.164 4.470 0.002 0.000 0.291 222 S C -0.473 174.129 174.600 0.004 0.000 1.141 222 S CA -0.903 57.296 58.200 -0.003 0.000 1.027 222 S CB 1.053 64.252 63.200 -0.003 0.000 1.043 222 S HN 0.368 nan 8.310 nan 0.000 0.530 223 R N 0.989 121.492 120.500 0.005 0.000 2.572 223 R HA 0.433 4.774 4.340 0.002 0.000 0.273 223 R C -0.205 176.097 176.300 0.004 0.000 1.168 223 R CA -0.545 55.554 56.100 -0.000 0.000 1.021 223 R CB 0.734 31.030 30.300 -0.007 0.000 1.249 223 R HN 0.796 nan 8.270 nan 0.000 0.423 224 R N 1.038 121.539 120.500 0.002 0.000 2.697 224 R HA 0.260 4.601 4.340 0.002 0.000 0.265 224 R C 0.032 176.334 176.300 0.002 0.000 1.009 224 R CA 0.247 56.353 56.100 0.010 0.000 1.099 224 R CB -0.000 30.304 30.300 0.008 0.000 0.965 224 R HN 0.309 nan 8.270 nan 0.000 0.428 225 V N 2.022 121.951 119.914 0.025 0.000 2.347 225 V HA 0.473 4.595 4.120 0.002 0.000 0.280 225 V C 1.281 177.376 176.094 0.002 0.000 1.021 225 V CA 0.193 62.502 62.300 0.015 0.000 0.847 225 V CB 0.977 32.840 31.823 0.068 0.000 0.990 225 V HN 1.079 nan 8.190 nan 0.000 0.444 226 A N 4.440 127.227 122.820 -0.054 0.000 2.021 226 A HA 0.129 4.450 4.320 0.002 0.000 0.216 226 A C 0.852 178.388 177.584 -0.079 0.000 1.163 226 A CA 0.700 52.697 52.037 -0.067 0.000 0.676 226 A CB 0.137 19.075 19.000 -0.104 0.000 0.818 226 A HN 0.730 nan 8.150 nan 0.000 0.453 227 Q N -0.741 119.007 119.800 -0.086 0.000 2.327 227 Q HA 0.491 4.832 4.340 0.002 0.000 0.265 227 Q C -2.134 173.811 176.000 -0.091 0.000 0.993 227 Q CA -0.496 55.247 55.803 -0.100 0.000 0.885 227 Q CB 2.233 30.927 28.738 -0.073 0.000 1.379 227 Q HN 0.081 nan 8.270 nan 0.000 0.408 228 V N 4.994 124.808 119.914 -0.168 0.000 2.370 228 V HA 0.526 4.647 4.120 0.002 0.000 0.283 228 V C -0.189 175.809 176.094 -0.160 0.000 1.023 228 V CA -0.454 61.700 62.300 -0.243 0.000 0.857 228 V CB 1.007 32.550 31.823 -0.467 0.000 0.985 228 V HN 0.647 nan 8.190 nan 0.000 0.443 229 I N 6.431 126.963 120.570 -0.063 0.000 2.378 229 I HA 0.583 4.754 4.170 0.002 0.000 0.291 229 I C -0.195 175.994 176.117 0.120 0.000 0.992 229 I CA -0.494 60.813 61.300 0.012 0.000 1.154 229 I CB 1.611 39.600 38.000 -0.018 0.000 1.315 229 I HN 0.640 nan 8.210 nan 0.000 0.448 230 I N 4.207 124.874 120.570 0.161 0.000 2.646 230 I HA 0.703 4.874 4.170 0.002 0.000 0.299 230 I C -2.805 173.480 176.117 0.279 0.000 1.036 230 I CA -2.664 58.735 61.300 0.164 0.000 1.074 230 I CB 2.134 40.144 38.000 0.017 0.000 1.258 230 I HN 0.199 nan 8.210 nan 0.000 0.430 231 P HA 0.071 nan 4.420 nan 0.000 0.269 231 P C 0.589 177.941 177.300 0.088 0.000 1.215 231 P CA -0.213 62.874 63.100 -0.022 0.000 0.780 231 P CB 0.821 32.130 31.700 -0.651 0.000 0.898 232 S N -0.476 115.303 115.700 0.132 0.000 2.522 232 S HA -0.084 4.387 4.470 0.002 0.000 0.227 232 S C 1.226 175.859 174.600 0.054 0.000 0.986 232 S CA 1.315 59.584 58.200 0.116 0.000 0.929 232 S CB -1.313 61.962 63.200 0.125 0.000 0.769 232 S HN 0.546 nan 8.310 nan 0.000 0.529 233 T N -2.071 112.455 114.554 -0.045 0.000 3.107 233 T HA 0.208 4.559 4.350 0.002 0.000 0.249 233 T C 0.148 174.884 174.700 0.059 0.000 1.096 233 T CA -0.493 61.569 62.100 -0.064 0.000 1.012 233 T CB -0.688 68.030 68.868 -0.250 0.000 0.977 233 T HN 0.488 nan 8.240 nan 0.000 0.527 234 Y N 2.258 122.546 120.300 -0.021 0.000 2.359 234 Y HA 0.502 5.053 4.550 0.002 0.000 0.334 234 Y C -0.833 175.103 175.900 0.060 0.000 1.058 234 Y CA -1.243 56.892 58.100 0.059 0.000 1.244 234 Y CB 0.745 39.227 38.460 0.037 0.000 1.187 234 Y HN -0.060 nan 8.280 nan 0.000 0.510 235 V N 9.527 129.037 119.914 -0.675 0.000 2.334 235 V HA 0.309 4.430 4.120 0.002 0.000 0.281 235 V C -2.143 173.468 176.094 -0.805 0.000 1.016 235 V CA -2.327 59.665 62.300 -0.514 0.000 0.832 235 V CB 1.020 32.691 31.823 -0.255 0.000 0.999 235 V HN 0.771 nan 8.190 nan 0.000 0.439 236 P HA -0.067 nan 4.420 nan 0.000 0.261 236 P C 1.094 178.316 177.300 -0.131 0.000 1.140 236 P CA 1.861 64.892 63.100 -0.115 0.000 0.757 236 P CB 0.169 31.906 31.700 0.063 0.000 0.735 237 G N 1.678 110.463 108.800 -0.025 0.000 2.155 237 G HA2 -0.228 3.733 3.960 0.002 0.000 0.257 237 G HA3 -0.228 3.733 3.960 0.002 0.000 0.257 237 G C 0.259 175.078 174.900 -0.135 0.000 0.983 237 G CA 0.520 45.590 45.100 -0.050 0.000 0.676 237 G HN 0.883 nan 8.290 nan 0.000 0.528 238 T N -3.521 110.906 114.554 -0.211 0.000 2.932 238 T HA 0.657 5.008 4.350 0.002 0.000 0.289 238 T C 1.468 176.053 174.700 -0.192 0.000 1.039 238 T CA 0.736 62.697 62.100 -0.233 0.000 1.024 238 T CB 1.704 70.432 68.868 -0.234 0.000 1.090 238 T HN 0.703 nan 8.240 nan 0.000 0.496 239 T N -0.748 113.648 114.554 -0.264 0.000 3.055 239 T HA 0.085 4.436 4.350 0.002 0.000 0.265 239 T C 0.749 175.445 174.700 -0.007 0.000 1.111 239 T CA 0.191 62.136 62.100 -0.258 0.000 1.118 239 T CB -0.611 67.794 68.868 -0.772 0.000 0.909 239 T HN 0.703 nan 8.240 nan 0.000 0.501 240 N N 1.298 119.968 118.700 -0.050 0.000 2.514 240 N HA 0.020 4.762 4.740 0.002 0.000 0.277 240 N C -0.806 174.710 175.510 0.010 0.000 1.126 240 N CA -0.481 52.516 53.050 -0.088 0.000 0.978 240 N CB 0.104 38.477 38.487 -0.191 0.000 1.106 240 N HN 0.320 nan 8.380 nan 0.000 0.461 241 H N 0.688 119.814 119.070 0.094 0.000 2.904 241 H HA -0.151 4.406 4.556 0.002 0.000 0.333 241 H C -1.101 174.222 175.328 -0.009 0.000 1.271 241 H CA 0.296 56.320 56.048 -0.040 0.000 1.183 241 H CB -1.315 28.357 29.762 -0.149 0.000 1.519 241 H HN 0.646 nan 8.280 nan 0.000 0.441 242 D N 1.336 121.780 120.400 0.073 0.000 2.564 242 D HA 0.502 5.143 4.640 0.002 0.000 0.226 242 D C 0.161 176.394 176.300 -0.112 0.000 1.149 242 D CA -0.158 53.871 54.000 0.048 0.000 0.994 242 D CB -0.179 40.748 40.800 0.211 0.000 1.029 242 D HN 0.507 nan 8.370 nan 0.000 0.517 243 I N 0.711 121.129 120.570 -0.253 0.000 2.841 243 I HA 0.709 4.880 4.170 0.002 0.000 0.298 243 I C -1.866 174.177 176.117 -0.125 0.000 1.304 243 I CA -0.596 60.550 61.300 -0.255 0.000 1.019 243 I CB 1.826 39.462 38.000 -0.607 0.000 1.282 243 I HN 0.218 nan 8.210 nan 0.000 0.432 244 A N 5.839 128.684 122.820 0.042 0.000 2.572 244 A HA 0.797 5.118 4.320 0.002 0.000 0.295 244 A C -2.359 175.327 177.584 0.169 0.000 1.072 244 A CA -0.476 51.636 52.037 0.124 0.000 0.691 244 A CB 1.826 20.886 19.000 0.101 0.000 1.291 244 A HN 0.627 nan 8.150 nan 0.000 0.404 245 L N 1.573 122.889 121.223 0.155 0.000 2.349 245 L HA 0.751 5.092 4.340 0.002 0.000 0.278 245 L C -1.721 175.268 176.870 0.197 0.000 0.996 245 L CA -0.476 54.460 54.840 0.159 0.000 0.825 245 L CB 1.397 43.456 42.059 0.001 0.000 1.243 245 L HN 0.558 nan 8.230 nan 0.000 0.412 246 L N 5.099 126.475 121.223 0.255 0.000 2.313 246 L HA 0.549 4.890 4.340 0.002 0.000 0.283 246 L C 0.010 176.974 176.870 0.156 0.000 1.013 246 L CA -0.186 54.748 54.840 0.157 0.000 0.816 246 L CB 1.446 43.569 42.059 0.106 0.000 1.236 246 L HN 0.551 nan 8.230 nan 0.000 0.419 247 R N 3.842 124.292 120.500 -0.084 0.000 2.207 247 R HA 0.542 4.883 4.340 0.002 0.000 0.334 247 R C -0.865 175.238 176.300 -0.328 0.000 1.013 247 R CA -0.576 55.179 56.100 -0.575 0.000 0.858 247 R CB 0.561 30.433 30.300 -0.714 0.000 1.094 247 R HN 0.596 nan 8.270 nan 0.000 0.457 248 L N 3.572 124.600 121.223 -0.326 0.000 2.436 248 L HA 0.098 4.439 4.340 0.002 0.000 0.265 248 L C 1.935 178.694 176.870 -0.185 0.000 1.168 248 L CA -0.431 54.300 54.840 -0.180 0.000 0.815 248 L CB 0.833 42.815 42.059 -0.128 0.000 1.109 248 L HN 0.716 nan 8.230 nan 0.000 0.462 249 H N 0.664 119.668 119.070 -0.111 0.000 2.456 249 H HA -0.039 4.518 4.556 0.002 0.000 0.296 249 H C 0.034 175.308 175.328 -0.091 0.000 1.079 249 H CA 1.073 57.065 56.048 -0.093 0.000 1.322 249 H CB 0.665 30.395 29.762 -0.054 0.000 1.388 249 H HN 0.531 nan 8.280 nan 0.000 0.538 250 Q N -0.245 119.504 119.800 -0.085 0.000 2.353 250 Q HA 0.302 4.643 4.340 0.002 0.000 0.275 250 Q C -2.644 173.316 176.000 -0.067 0.000 1.029 250 Q CA -2.044 53.718 55.803 -0.069 0.000 0.848 250 Q CB 2.542 31.256 28.738 -0.041 0.000 1.390 250 Q HN 0.028 nan 8.270 nan 0.000 0.401 251 P HA -0.107 nan 4.420 nan 0.000 0.264 251 P C -0.370 176.921 177.300 -0.015 0.000 1.173 251 P CA 0.183 63.260 63.100 -0.038 0.000 0.761 251 P CB 0.112 31.801 31.700 -0.020 0.000 0.794 252 V N 1.746 121.661 119.914 0.001 0.000 3.003 252 V HA 0.262 4.383 4.120 0.002 0.000 0.305 252 V C 0.172 176.282 176.094 0.027 0.000 1.078 252 V CA -0.552 61.760 62.300 0.019 0.000 1.083 252 V CB 0.980 32.825 31.823 0.037 0.000 1.039 252 V HN 0.212 nan 8.190 nan 0.000 0.481 253 V N 4.113 124.045 119.914 0.030 0.000 2.383 253 V HA 0.238 4.359 4.120 0.002 0.000 0.275 253 V C 0.436 176.556 176.094 0.043 0.000 1.036 253 V CA -0.316 62.004 62.300 0.033 0.000 0.889 253 V CB 1.143 32.983 31.823 0.029 0.000 0.985 253 V HN 0.836 nan 8.190 nan 0.000 0.459 254 L N 5.296 126.547 121.223 0.046 0.000 2.490 254 L HA 0.492 4.833 4.340 0.002 0.000 0.274 254 L C 0.771 177.665 176.870 0.041 0.000 1.201 254 L CA 0.439 55.310 54.840 0.052 0.000 0.869 254 L CB -0.036 42.058 42.059 0.058 0.000 1.123 254 L HN 1.092 nan 8.230 nan 0.000 0.484 255 T N -2.466 112.111 114.554 0.038 0.000 2.731 255 T HA 0.328 4.680 4.350 0.002 0.000 0.300 255 T C 0.447 175.135 174.700 -0.020 0.000 1.283 255 T CA -0.427 61.691 62.100 0.030 0.000 1.005 255 T CB 1.281 70.190 68.868 0.068 0.000 1.420 255 T HN 0.401 nan 8.240 nan 0.000 0.503 256 D N -0.184 120.168 120.400 -0.079 0.000 2.271 256 D HA -0.013 4.628 4.640 0.002 0.000 0.207 256 D C 0.946 176.966 176.300 -0.466 0.000 0.983 256 D CA 1.567 55.401 54.000 -0.277 0.000 0.878 256 D CB -0.130 40.441 40.800 -0.383 0.000 0.920 256 D HN 0.723 nan 8.370 nan 0.000 0.479 257 H N -2.264 116.771 119.070 -0.059 0.000 2.785 257 H HA 0.375 4.932 4.556 0.001 0.000 0.268 257 H C -0.762 174.529 175.328 -0.062 0.000 1.153 257 H CA -0.182 55.817 56.048 -0.083 0.000 1.111 257 H CB 1.178 30.901 29.762 -0.066 0.000 1.633 257 H HN -0.201 nan 8.280 nan 0.000 0.576 258 V N 1.582 121.516 119.914 0.033 0.000 2.559 258 V HA 0.359 4.480 4.120 0.002 0.000 0.289 258 V C -0.988 175.140 176.094 0.058 0.000 1.036 258 V CA -0.748 61.580 62.300 0.047 0.000 0.887 258 V CB 1.932 33.796 31.823 0.068 0.000 1.022 258 V HN -0.066 nan 8.190 nan 0.000 0.442 259 V N 6.359 126.331 119.914 0.097 0.000 2.733 259 V HA 0.540 4.661 4.120 0.002 0.000 0.306 259 V C -2.602 173.723 176.094 0.384 0.000 1.084 259 V CA -1.778 60.637 62.300 0.191 0.000 0.905 259 V CB 2.975 34.901 31.823 0.171 0.000 1.010 259 V HN 0.641 nan 8.190 nan 0.000 0.424 260 P HA 0.383 nan 4.420 nan 0.000 0.276 260 P C -0.983 176.434 177.300 0.196 0.000 1.244 260 P CA -0.531 62.740 63.100 0.284 0.000 0.801 260 P CB 0.806 32.611 31.700 0.174 0.000 1.006 261 L N 2.384 123.601 121.223 -0.009 0.000 2.289 261 L HA 0.304 4.645 4.340 0.002 0.000 0.285 261 L C -0.659 176.105 176.870 -0.177 0.000 1.049 261 L CA -0.547 54.031 54.840 -0.437 0.000 0.804 261 L CB 0.225 41.885 42.059 -0.666 0.000 1.195 261 L HN 0.456 nan 8.230 nan 0.000 0.428 262 C N 4.974 124.158 119.300 -0.193 0.000 2.653 262 C HA 0.230 4.691 4.460 0.002 0.000 0.421 262 C C 0.394 175.439 174.990 0.092 0.000 1.334 262 C CA -0.869 58.129 59.018 -0.035 0.000 1.885 262 C CB -0.557 27.130 27.740 -0.087 0.000 2.645 262 C HN 0.665 nan 8.230 nan 0.000 0.601 263 L N 7.591 128.886 121.223 0.120 0.000 2.278 263 L HA 0.455 4.796 4.340 0.002 0.000 0.287 263 L C -1.558 175.438 176.870 0.211 0.000 1.072 263 L CA -1.224 53.708 54.840 0.153 0.000 0.819 263 L CB 0.268 42.395 42.059 0.114 0.000 1.176 263 L HN 0.541 nan 8.230 nan 0.000 0.435 264 P HA 0.147 nan 4.420 nan 0.000 0.276 264 P C -0.774 176.644 177.300 0.197 0.000 1.261 264 P CA -0.582 62.708 63.100 0.316 0.000 0.800 264 P CB 0.662 32.596 31.700 0.391 0.000 1.066 265 E N 0.134 120.434 120.200 0.166 0.000 2.384 265 E HA -0.026 4.325 4.350 0.002 0.000 0.266 265 E C 1.455 178.128 176.600 0.121 0.000 1.012 265 E CA -0.009 56.459 56.400 0.114 0.000 0.901 265 E CB 0.605 30.348 29.700 0.071 0.000 0.967 265 E HN 0.346 nan 8.360 nan 0.000 0.435 266 R N 1.437 121.986 120.500 0.083 0.000 2.115 266 R HA -0.211 4.130 4.340 0.002 0.000 0.239 266 R C 2.061 178.372 176.300 0.017 0.000 1.133 266 R CA 2.555 58.685 56.100 0.050 0.000 0.935 266 R CB -0.425 29.903 30.300 0.046 0.000 0.853 266 R HN 0.661 nan 8.270 nan 0.000 0.433 267 T N -2.028 112.544 114.554 0.030 0.000 3.163 267 T HA -0.074 4.277 4.350 0.002 0.000 0.260 267 T C 1.383 176.097 174.700 0.024 0.000 1.156 267 T CA 0.535 62.639 62.100 0.008 0.000 1.072 267 T CB -0.186 68.689 68.868 0.012 0.000 0.937 267 T HN 0.307 nan 8.240 nan 0.000 0.528 268 F N 1.537 121.407 119.950 -0.133 0.000 2.262 268 F HA 0.311 4.839 4.527 0.001 0.000 0.292 268 F C 2.461 178.095 175.800 -0.276 0.000 1.081 268 F CA 0.351 58.223 58.000 -0.213 0.000 1.355 268 F CB -0.612 38.252 39.000 -0.226 0.000 1.069 268 F HN 0.153 nan 8.300 nan 0.000 0.506 269 S N 0.321 115.850 115.700 -0.285 0.000 2.351 269 S HA -0.222 4.249 4.470 0.002 0.000 0.220 269 S C 1.993 176.338 174.600 -0.425 0.000 1.035 269 S CA 1.926 59.904 58.200 -0.371 0.000 1.031 269 S CB -0.376 62.737 63.200 -0.145 0.000 0.928 269 S HN 0.540 nan 8.310 nan 0.000 0.433 270 E N 0.154 120.182 120.200 -0.287 0.000 2.047 270 E HA -0.101 4.250 4.350 0.002 0.000 0.191 270 E C 2.316 178.720 176.600 -0.327 0.000 0.987 270 E CA 0.945 57.172 56.400 -0.289 0.000 0.799 270 E CB -0.109 29.498 29.700 -0.155 0.000 0.752 270 E HN 0.434 nan 8.360 nan 0.000 0.449 271 R N -0.267 120.106 120.500 -0.211 0.000 2.254 271 R HA 0.099 4.440 4.340 0.002 0.000 0.195 271 R C 1.540 177.786 176.300 -0.090 0.000 0.957 271 R CA 0.852 56.917 56.100 -0.059 0.000 1.024 271 R CB 0.386 30.676 30.300 -0.018 0.000 0.952 271 R HN 0.035 nan 8.270 nan 0.000 0.484 272 T N 0.007 114.330 114.554 -0.386 0.000 3.174 272 T HA 0.204 4.555 4.350 0.002 0.000 0.252 272 T C 1.569 175.878 174.700 -0.652 0.000 0.984 272 T CA 0.027 61.826 62.100 -0.501 0.000 1.113 272 T CB 0.279 68.680 68.868 -0.779 0.000 1.088 272 T HN -0.023 nan 8.240 nan 0.000 0.442 273 L N 1.273 121.981 121.223 -0.858 0.000 2.270 273 L HA 0.261 4.602 4.340 0.002 0.000 0.210 273 L C 2.695 179.214 176.870 -0.585 0.000 1.104 273 L CA 0.582 54.972 54.840 -0.750 0.000 0.804 273 L CB -0.396 41.176 42.059 -0.812 0.000 0.937 273 L HN 0.241 nan 8.230 nan 0.000 0.450 274 A N -0.649 121.722 122.820 -0.749 0.000 2.209 274 A HA -0.062 4.259 4.320 0.002 0.000 0.212 274 A C 1.219 178.230 177.584 -0.954 0.000 1.158 274 A CA 1.032 52.530 52.037 -0.898 0.000 0.742 274 A CB -0.369 17.998 19.000 -1.056 0.000 0.790 274 A HN 0.404 nan 8.150 nan 0.000 0.472 275 F N -1.728 118.052 119.950 -0.284 0.000 2.772 275 F HA 0.282 4.810 4.527 0.002 0.000 0.316 275 F C 0.370 176.059 175.800 -0.186 0.000 1.114 275 F CA -1.048 56.819 58.000 -0.222 0.000 1.191 275 F CB -0.004 38.879 39.000 -0.194 0.000 1.065 275 F HN -0.169 nan 8.300 nan 0.000 0.534 276 V N 1.519 121.386 119.914 -0.078 0.000 2.614 276 V HA 0.126 4.247 4.120 0.002 0.000 0.291 276 V C 1.498 177.541 176.094 -0.086 0.000 1.049 276 V CA -0.041 62.228 62.300 -0.052 0.000 1.038 276 V CB 1.503 33.282 31.823 -0.073 0.000 0.980 276 V HN 0.160 nan 8.190 nan 0.000 0.481 277 R N 4.564 125.016 120.500 -0.081 0.000 2.055 277 R HA 0.072 4.413 4.340 0.002 0.000 0.228 277 R C 0.247 176.315 176.300 -0.388 0.000 1.143 277 R CA 1.443 57.376 56.100 -0.278 0.000 0.945 277 R CB -0.136 29.954 30.300 -0.350 0.000 0.841 277 R HN 0.503 nan 8.270 nan 0.000 0.429 278 F N -0.483 119.478 119.950 0.018 0.000 2.450 278 F HA 0.562 5.091 4.527 0.003 0.000 0.328 278 F C -0.090 175.718 175.800 0.014 0.000 1.068 278 F CA -0.417 57.602 58.000 0.032 0.000 1.007 278 F CB 2.067 41.110 39.000 0.072 0.000 1.251 278 F HN -0.093 nan 8.300 nan 0.000 0.492 279 S N 1.164 116.987 115.700 0.205 0.000 2.558 279 S HA 0.491 4.962 4.470 0.002 0.000 0.277 279 S C -1.503 173.090 174.600 -0.011 0.000 1.143 279 S CA -0.902 57.304 58.200 0.010 0.000 0.865 279 S CB 1.294 64.226 63.200 -0.446 0.000 1.102 279 S HN 0.408 nan 8.310 nan 0.000 0.454 280 L N 2.475 123.751 121.223 0.089 0.000 2.275 280 L HA 0.649 4.990 4.340 0.002 0.000 0.288 280 L C -0.131 176.748 176.870 0.016 0.000 1.046 280 L CA -1.001 53.877 54.840 0.062 0.000 0.805 280 L CB 1.134 43.221 42.059 0.047 0.000 1.193 280 L HN 0.579 nan 8.230 nan 0.000 0.426 281 V N 0.744 120.697 119.914 0.066 0.000 2.427 281 V HA 0.834 4.955 4.120 0.002 0.000 0.286 281 V C 0.140 176.281 176.094 0.078 0.000 1.034 281 V CA -0.317 62.067 62.300 0.139 0.000 0.893 281 V CB 1.259 33.242 31.823 0.267 0.000 0.982 281 V HN 0.886 nan 8.190 nan 0.000 0.452 282 S N 2.350 118.080 115.700 0.049 0.000 2.618 282 S HA 1.062 5.534 4.470 0.002 0.000 0.277 282 S C -0.152 174.385 174.600 -0.105 0.000 1.138 282 S CA -0.163 57.995 58.200 -0.070 0.000 0.844 282 S CB 1.786 64.905 63.200 -0.135 0.000 1.127 282 S HN 2.313 nan 8.310 nan 0.000 0.474 283 G N -0.531 108.105 108.800 -0.273 0.000 2.324 283 G HA2 0.379 4.340 3.960 0.002 0.000 0.293 283 G HA3 0.379 4.340 3.960 0.002 0.000 0.293 283 G C -1.658 173.002 174.900 -0.399 0.000 1.297 283 G CA -0.699 44.242 45.100 -0.266 0.000 0.853 283 G HN 0.651 nan 8.290 nan 0.000 0.535 284 W N 1.136 122.437 121.300 0.001 0.000 2.599 284 W HA 0.445 5.106 4.660 0.002 0.000 0.396 284 W C 0.813 177.325 176.519 -0.011 0.000 0.944 284 W CA -0.099 57.236 57.345 -0.018 0.000 2.042 284 W CB 1.084 30.526 29.460 -0.029 0.000 1.184 284 W HN 0.840 nan 8.180 nan 0.000 0.604 285 G N 0.749 109.638 108.800 0.147 0.000 2.532 285 G HA2 0.269 4.230 3.960 0.002 0.000 0.291 285 G HA3 0.269 4.230 3.960 0.002 0.000 0.291 285 G C -0.101 174.838 174.900 0.065 0.000 1.349 285 G CA -0.485 44.676 45.100 0.101 0.000 1.038 285 G HN -0.044 nan 8.290 nan 0.000 0.518 286 Q N -0.832 118.997 119.800 0.048 0.000 2.349 286 Q HA 0.104 4.445 4.340 0.002 0.000 0.287 286 Q C 0.945 176.961 176.000 0.026 0.000 1.044 286 Q CA 0.015 55.838 55.803 0.034 0.000 0.918 286 Q CB 1.080 29.832 28.738 0.025 0.000 1.242 286 Q HN 0.362 nan 8.270 nan 0.000 0.405 287 L N 1.419 122.654 121.223 0.020 0.000 2.529 287 L HA 0.135 4.477 4.340 0.002 0.000 0.223 287 L C 0.107 176.982 176.870 0.008 0.000 1.113 287 L CA 0.202 55.049 54.840 0.012 0.000 0.861 287 L CB 0.326 42.390 42.059 0.009 0.000 1.012 287 L HN 0.294 nan 8.230 nan 0.000 0.461 288 L N -1.600 119.628 121.223 0.009 0.000 2.540 288 L HA 0.244 4.585 4.340 0.002 0.000 0.256 288 L C 0.657 177.531 176.870 0.006 0.000 1.001 288 L CA -0.633 54.210 54.840 0.005 0.000 0.843 288 L CB 1.770 43.830 42.059 0.002 0.000 1.436 288 L HN 0.033 nan 8.230 nan 0.000 0.410 289 D N 1.293 121.696 120.400 0.004 0.000 2.177 289 D HA -0.212 4.430 4.640 0.002 0.000 0.189 289 D C 1.525 177.827 176.300 0.003 0.000 1.002 289 D CA 2.631 56.632 54.000 0.003 0.000 0.845 289 D CB 0.368 41.167 40.800 -0.001 0.000 0.960 289 D HN 0.700 nan 8.370 nan 0.000 0.447 290 R N 0.012 120.512 120.500 0.001 0.000 2.586 290 R HA 0.564 4.905 4.340 0.002 0.000 0.306 290 R C 0.909 177.210 176.300 0.002 0.000 1.079 290 R CA 0.498 56.599 56.100 0.001 0.000 1.083 290 R CB -0.498 29.800 30.300 -0.002 0.000 1.306 290 R HN 0.358 nan 8.270 nan 0.000 0.567 291 G N -1.024 107.778 108.800 0.005 0.000 2.736 291 G HA2 0.594 4.555 3.960 0.002 0.000 0.229 291 G HA3 0.594 4.555 3.960 0.002 0.000 0.229 291 G C -0.096 174.810 174.900 0.009 0.000 1.380 291 G CA 0.084 45.188 45.100 0.005 0.000 1.040 291 G HN 0.767 nan 8.290 nan 0.000 0.568 292 A N -0.147 122.679 122.820 0.010 0.000 2.310 292 A HA 0.629 4.950 4.320 0.002 0.000 0.299 292 A C 0.795 178.393 177.584 0.023 0.000 1.147 292 A CA 0.187 52.232 52.037 0.014 0.000 0.818 292 A CB 0.088 19.094 19.000 0.011 0.000 1.096 292 A HN 1.265 nan 8.150 nan 0.000 0.495 293 T N 0.292 114.864 114.554 0.031 0.000 2.918 293 T HA 0.564 4.915 4.350 0.002 0.000 0.302 293 T C 0.472 175.213 174.700 0.068 0.000 1.045 293 T CA -0.014 62.118 62.100 0.054 0.000 1.114 293 T CB 0.888 69.791 68.868 0.059 0.000 0.965 293 T HN 1.359 nan 8.240 nan 0.000 0.540 294 A N 2.123 125.006 122.820 0.105 0.000 2.296 294 A HA 0.678 4.999 4.320 0.002 0.000 0.264 294 A C 0.997 178.691 177.584 0.185 0.000 1.097 294 A CA -0.804 51.302 52.037 0.115 0.000 0.811 294 A CB 0.195 19.245 19.000 0.084 0.000 1.072 294 A HN 0.975 nan 8.150 nan 0.000 0.495 295 L N -0.247 121.068 121.223 0.153 0.000 2.641 295 L HA 0.145 4.486 4.340 0.002 0.000 0.207 295 L C -0.197 176.776 176.870 0.171 0.000 1.049 295 L CA 0.260 55.173 54.840 0.123 0.000 0.866 295 L CB 0.163 42.241 42.059 0.032 0.000 1.264 295 L HN 0.428 nan 8.230 nan 0.000 0.483 296 V N 2.434 122.386 119.914 0.064 0.000 2.455 296 V HA 0.071 4.192 4.120 0.002 0.000 0.273 296 V C 0.272 176.313 176.094 -0.089 0.000 1.045 296 V CA -0.688 61.566 62.300 -0.077 0.000 0.976 296 V CB 1.056 32.784 31.823 -0.158 0.000 0.993 296 V HN 0.131 nan 8.190 nan 0.000 0.475 297 L N 5.810 126.934 121.223 -0.164 0.000 2.720 297 L HA -0.032 4.309 4.340 0.002 0.000 0.289 297 L C 0.294 176.892 176.870 -0.454 0.000 1.232 297 L CA 1.154 55.522 54.840 -0.788 0.000 0.915 297 L CB 0.046 41.607 42.059 -0.831 0.000 1.184 297 L HN 0.633 nan 8.230 nan 0.000 0.491 298 Q N 4.432 123.954 119.800 -0.463 0.000 2.257 298 Q HA 0.436 4.777 4.340 0.002 0.000 0.255 298 Q C -0.683 175.186 176.000 -0.217 0.000 0.920 298 Q CA -0.277 55.379 55.803 -0.245 0.000 0.927 298 Q CB 1.916 30.556 28.738 -0.164 0.000 1.229 298 Q HN 0.624 nan 8.270 nan 0.000 0.433 299 V N 4.026 123.857 119.914 -0.139 0.000 2.667 299 V HA 0.679 4.801 4.120 0.002 0.000 0.308 299 V C -1.346 174.728 176.094 -0.033 0.000 1.048 299 V CA -0.825 61.418 62.300 -0.095 0.000 0.928 299 V CB 2.071 33.828 31.823 -0.110 0.000 1.004 299 V HN 0.671 nan 8.190 nan 0.000 0.444 300 L N 5.281 126.512 121.223 0.013 0.000 2.505 300 L HA 0.513 4.854 4.340 0.002 0.000 0.266 300 L C -0.710 176.228 176.870 0.114 0.000 0.954 300 L CA -0.013 54.867 54.840 0.067 0.000 0.852 300 L CB 2.012 44.132 42.059 0.102 0.000 1.282 300 L HN 0.728 nan 8.230 nan 0.000 0.403 301 N N 3.130 121.908 118.700 0.131 0.000 2.472 301 N HA 0.669 5.410 4.740 0.002 0.000 0.277 301 N C -0.974 174.761 175.510 0.374 0.000 1.081 301 N CA -0.394 52.774 53.050 0.197 0.000 0.973 301 N CB 1.119 39.653 38.487 0.078 0.000 1.105 301 N HN 0.528 nan 8.380 nan 0.000 0.470 302 V N 1.381 121.554 119.914 0.431 0.000 2.962 302 V HA 0.749 4.870 4.120 0.002 0.000 0.313 302 V C -2.808 173.461 176.094 0.291 0.000 1.099 302 V CA -2.301 60.247 62.300 0.414 0.000 0.971 302 V CB 1.902 33.906 31.823 0.303 0.000 1.028 302 V HN 0.524 nan 8.190 nan 0.000 0.430 303 P HA 0.551 nan 4.420 nan 0.000 0.290 303 P C -1.282 175.911 177.300 -0.178 0.000 1.283 303 P CA -0.741 62.133 63.100 -0.376 0.000 0.869 303 P CB 1.403 32.731 31.700 -0.621 0.000 1.100 304 R N 1.723 122.108 120.500 -0.191 0.000 2.428 304 R HA 0.584 4.925 4.340 0.002 0.000 0.294 304 R C -0.977 175.214 176.300 -0.182 0.000 1.000 304 R CA -0.583 55.447 56.100 -0.117 0.000 0.960 304 R CB 0.200 30.377 30.300 -0.204 0.000 1.076 304 R HN 0.341 nan 8.270 nan 0.000 0.475 305 L N 3.992 125.115 121.223 -0.167 0.000 2.346 305 L HA 0.452 4.793 4.340 0.002 0.000 0.274 305 L C 0.089 176.865 176.870 -0.157 0.000 1.007 305 L CA -0.456 54.250 54.840 -0.223 0.000 0.818 305 L CB 1.856 43.663 42.059 -0.420 0.000 1.284 305 L HN 0.650 nan 8.230 nan 0.000 0.424 306 M N 0.910 120.434 119.600 -0.127 0.000 2.243 306 M HA 0.068 4.549 4.480 0.002 0.000 0.341 306 M C 1.317 177.563 176.300 -0.089 0.000 1.130 306 M CA 0.082 55.331 55.300 -0.085 0.000 1.162 306 M CB 0.959 33.536 32.600 -0.038 0.000 1.497 306 M HN 0.754 nan 8.290 nan 0.000 0.456 307 T N 1.020 115.541 114.554 -0.055 0.000 2.699 307 T HA -0.215 4.136 4.350 0.002 0.000 0.268 307 T C 1.571 176.243 174.700 -0.047 0.000 1.036 307 T CA 1.661 63.736 62.100 -0.041 0.000 1.147 307 T CB -0.134 68.728 68.868 -0.010 0.000 0.862 307 T HN 0.652 nan 8.240 nan 0.000 0.446 308 Q N 0.559 120.335 119.800 -0.040 0.000 2.047 308 Q HA -0.205 4.136 4.340 0.002 0.000 0.211 308 Q C 2.265 178.236 176.000 -0.049 0.000 1.005 308 Q CA 1.904 57.686 55.803 -0.035 0.000 0.866 308 Q CB -0.259 28.461 28.738 -0.030 0.000 0.938 308 Q HN 0.538 nan 8.270 nan 0.000 0.414 309 D N -0.159 120.194 120.400 -0.078 0.000 2.123 309 D HA -0.171 4.470 4.640 0.002 0.000 0.196 309 D C 1.942 178.152 176.300 -0.149 0.000 0.992 309 D CA 0.986 54.923 54.000 -0.105 0.000 0.833 309 D CB -0.497 40.219 40.800 -0.141 0.000 0.954 309 D HN 0.318 nan 8.370 nan 0.000 0.455 310 c N 0.642 119.111 118.600 -0.218 0.000 2.419 310 c HA -0.046 4.525 4.570 0.002 0.000 0.283 310 c C 2.567 176.634 174.090 -0.037 0.000 1.373 310 c CA 0.300 56.472 56.329 -0.263 0.000 1.781 310 c CB -1.254 41.110 42.510 -0.243 0.000 1.886 310 c HN 0.281 nan 8.230 nan 0.000 0.520 311 L N -0.107 121.107 121.223 -0.016 0.000 2.477 311 L HA 0.055 4.396 4.340 0.002 0.000 0.220 311 L C 2.484 179.373 176.870 0.031 0.000 1.106 311 L CA 0.612 55.469 54.840 0.029 0.000 0.851 311 L CB -0.492 41.581 42.059 0.023 0.000 0.994 311 L HN 0.270 nan 8.230 nan 0.000 0.462 312 Q N 0.286 120.097 119.800 0.018 0.000 2.339 312 Q HA -0.062 4.279 4.340 0.002 0.000 0.205 312 Q C 1.666 177.695 176.000 0.048 0.000 0.925 312 Q CA 1.159 56.976 55.803 0.024 0.000 0.898 312 Q CB 0.360 29.103 28.738 0.008 0.000 1.013 312 Q HN 0.461 nan 8.270 nan 0.000 0.504 313 Q N -0.939 118.916 119.800 0.092 0.000 2.247 313 Q HA 0.311 4.653 4.340 0.002 0.000 0.211 313 Q C -0.370 175.719 176.000 0.148 0.000 0.861 313 Q CA -0.072 55.824 55.803 0.155 0.000 0.949 313 Q CB 1.189 30.096 28.738 0.281 0.000 1.115 313 Q HN -0.004 nan 8.270 nan 0.000 0.507 314 S N 1.360 117.126 115.700 0.110 0.000 2.457 314 S HA 0.454 4.925 4.470 0.002 0.000 0.289 314 S C 0.202 174.738 174.600 -0.107 0.000 1.163 314 S CA -0.573 57.612 58.200 -0.025 0.000 1.078 314 S CB 0.903 64.152 63.200 0.082 0.000 0.987 314 S HN 0.409 nan 8.310 nan 0.000 0.482 315 R N 1.625 121.965 120.500 -0.265 0.000 2.458 315 R HA 0.509 4.850 4.340 0.002 0.000 0.303 315 R C 0.444 176.740 176.300 -0.006 0.000 1.013 315 R CA 0.049 56.075 56.100 -0.123 0.000 1.026 315 R CB -1.410 28.822 30.300 -0.114 0.000 0.948 315 R HN 0.857 nan 8.270 nan 0.000 0.417 316 K N 0.756 121.187 120.400 0.052 0.000 2.219 316 K HA 0.620 4.941 4.320 0.002 0.000 0.258 316 K C -0.018 176.655 176.600 0.122 0.000 1.008 316 K CA 0.415 56.760 56.287 0.097 0.000 0.928 316 K CB 0.850 33.388 32.500 0.064 0.000 0.983 316 K HN 1.154 nan 8.250 nan 0.000 0.484 317 V N 0.295 120.282 119.914 0.122 0.000 2.932 317 V HA 0.501 4.622 4.120 0.002 0.000 0.307 317 V C 1.642 177.768 176.094 0.054 0.000 1.147 317 V CA -0.585 61.769 62.300 0.089 0.000 0.951 317 V CB 1.564 33.443 31.823 0.093 0.000 1.031 317 V HN 1.058 nan 8.190 nan 0.000 0.426 318 G N 1.086 109.905 108.800 0.031 0.000 2.562 318 G HA2 0.024 3.985 3.960 0.002 0.000 0.223 318 G HA3 0.024 3.985 3.960 0.002 0.000 0.223 318 G C 0.459 175.361 174.900 0.004 0.000 1.102 318 G CA 1.575 46.684 45.100 0.015 0.000 0.742 318 G HN 1.316 nan 8.290 nan 0.000 0.587 319 D N -1.027 119.370 120.400 -0.004 0.000 3.407 319 D HA 0.533 5.174 4.640 0.002 0.000 0.291 319 D C -0.119 176.153 176.300 -0.047 0.000 1.309 319 D CA 0.208 54.191 54.000 -0.029 0.000 0.747 319 D CB -0.335 nan 40.800 nan 0.000 1.343 319 D HN 0.189 nan 8.370 nan 0.000 0.631 320 S N 1.219 116.919 115.700 -0.000 0.000 2.499 320 S HA 0.569 5.040 4.470 0.002 0.000 0.275 320 S C -1.957 172.633 174.600 -0.018 0.000 1.257 320 S CA -0.732 57.477 58.200 0.015 0.000 1.050 320 S CB 0.820 64.114 63.200 0.157 0.000 0.937 320 S HN 0.447 nan 8.310 nan 0.000 0.490 321 P HA 0.181 nan 4.420 nan 0.000 0.272 321 P C -0.641 176.669 177.300 0.017 0.000 1.254 321 P CA -0.478 62.508 63.100 -0.191 0.000 0.795 321 P CB 0.318 31.723 31.700 -0.491 0.000 1.022 322 N N 0.027 118.743 118.700 0.026 0.000 2.508 322 N HA 0.097 4.838 4.740 0.002 0.000 0.264 322 N C -0.265 175.371 175.510 0.211 0.000 1.216 322 N CA -0.128 52.983 53.050 0.102 0.000 0.943 322 N CB -0.181 38.343 38.487 0.062 0.000 1.113 322 N HN 0.219 nan 8.380 nan 0.000 0.447 323 I N 1.641 122.346 120.570 0.225 0.000 2.389 323 I HA 0.014 4.185 4.170 0.002 0.000 0.295 323 I C 1.364 177.559 176.117 0.130 0.000 1.117 323 I CA -0.091 61.339 61.300 0.217 0.000 1.317 323 I CB -1.836 36.247 38.000 0.139 0.000 1.431 323 I HN 0.590 nan 8.210 nan 0.000 0.521 324 T N 2.921 117.557 114.554 0.137 0.000 2.771 324 T HA 0.180 4.531 4.350 0.002 0.000 0.290 324 T C 1.274 175.979 174.700 0.009 0.000 1.005 324 T CA -0.507 61.636 62.100 0.072 0.000 0.944 324 T CB 1.122 70.052 68.868 0.104 0.000 1.147 324 T HN 0.639 nan 8.240 nan 0.000 0.534 325 E N -0.147 119.973 120.200 -0.134 0.000 2.427 325 E HA -0.123 4.228 4.350 0.002 0.000 0.196 325 E C 0.660 177.059 176.600 -0.335 0.000 1.028 325 E CA 0.873 57.108 56.400 -0.275 0.000 0.864 325 E CB -0.417 29.038 29.700 -0.409 0.000 0.813 325 E HN 0.828 nan 8.360 nan 0.000 0.514 326 Y N 0.594 120.917 120.300 0.038 0.000 2.461 326 Y HA 0.373 4.924 4.550 0.002 0.000 0.277 326 Y C 1.026 177.015 175.900 0.148 0.000 1.182 326 Y CA 0.144 58.294 58.100 0.084 0.000 1.276 326 Y CB 0.107 38.573 38.460 0.010 0.000 1.087 326 Y HN -0.062 nan 8.280 nan 0.000 0.519 327 M N -0.326 119.397 119.600 0.204 0.000 2.727 327 M HA 0.534 5.015 4.480 0.002 0.000 0.300 327 M C -1.445 174.959 176.300 0.174 0.000 1.246 327 M CA -1.053 54.342 55.300 0.158 0.000 0.835 327 M CB 3.029 35.733 32.600 0.172 0.000 1.755 327 M HN -0.002 nan 8.290 nan 0.000 0.473 328 F N -1.001 118.950 119.950 0.001 0.000 2.688 328 F HA 0.683 5.211 4.527 0.002 0.000 0.308 328 F C -1.838 173.932 175.800 -0.049 0.000 1.117 328 F CA -1.529 56.435 58.000 -0.059 0.000 0.976 328 F CB 0.371 39.303 39.000 -0.112 0.000 1.291 328 F HN 0.537 nan 8.300 nan 0.000 0.439 329 c N 2.628 121.294 118.600 0.109 0.000 2.398 329 c HA 1.027 5.598 4.570 0.002 0.000 0.364 329 c C 0.382 174.569 174.090 0.162 0.000 1.219 329 c CA 0.268 56.607 56.329 0.017 0.000 2.312 329 c CB 0.405 42.847 42.510 -0.113 0.000 2.428 329 c HN 1.238 nan 8.230 nan 0.000 0.564 330 A N 1.031 123.970 122.820 0.198 0.000 2.597 330 A HA 0.901 5.222 4.320 0.002 0.000 0.292 330 A C -0.202 177.578 177.584 0.325 0.000 1.057 330 A CA 0.392 52.553 52.037 0.205 0.000 0.674 330 A CB 0.648 19.778 19.000 0.218 0.000 1.278 330 A HN 2.565 nan 8.150 nan 0.000 0.416 331 G N -0.777 108.144 108.800 0.203 0.000 2.408 331 G HA2 0.324 4.285 3.960 0.002 0.000 0.204 331 G HA3 0.324 4.285 3.960 0.002 0.000 0.204 331 G C -1.236 173.638 174.900 -0.044 0.000 1.186 331 G CA -0.016 45.194 45.100 0.182 0.000 1.139 331 G HN 1.727 nan 8.290 nan 0.000 0.563 332 Y N 0.130 120.558 120.300 0.213 0.000 2.457 332 Y HA 0.569 5.120 4.550 0.002 0.000 0.343 332 Y C 1.223 176.913 175.900 -0.350 0.000 0.994 332 Y CA -0.075 58.050 58.100 0.042 0.000 1.031 332 Y CB 2.464 40.964 38.460 0.066 0.000 1.246 332 Y HN 0.823 nan 8.280 nan 0.000 0.449 333 S N -1.341 114.056 115.700 -0.505 0.000 2.562 333 S HA -0.100 4.371 4.470 0.002 0.000 0.221 333 S C 0.793 175.265 174.600 -0.213 0.000 0.975 333 S CA 0.753 58.570 58.200 -0.637 0.000 0.918 333 S CB -0.198 62.567 63.200 -0.726 0.000 0.772 333 S HN 0.780 nan 8.310 nan 0.000 0.531 334 D N 0.574 120.937 120.400 -0.061 0.000 2.339 334 D HA 0.247 4.888 4.640 0.002 0.000 0.217 334 D C 1.388 177.679 176.300 -0.015 0.000 1.050 334 D CA 0.540 54.531 54.000 -0.014 0.000 0.856 334 D CB -0.531 40.288 40.800 0.032 0.000 0.922 334 D HN 0.497 nan 8.370 nan 0.000 0.518 335 G N -0.005 108.785 108.800 -0.018 0.000 2.175 335 G HA2 -0.357 3.604 3.960 0.002 0.000 0.244 335 G HA3 -0.357 3.604 3.960 0.002 0.000 0.244 335 G C 1.209 176.098 174.900 -0.018 0.000 0.982 335 G CA 0.778 45.871 45.100 -0.012 0.000 0.641 335 G HN 0.618 nan 8.290 nan 0.000 0.527 336 S N -0.951 114.725 115.700 -0.040 0.000 2.421 336 S HA 0.385 4.856 4.470 0.002 0.000 0.224 336 S C 0.777 175.321 174.600 -0.094 0.000 1.035 336 S CA 1.198 59.344 58.200 -0.090 0.000 0.953 336 S CB 0.464 63.564 63.200 -0.167 0.000 0.810 336 S HN 0.528 nan 8.310 nan 0.000 0.497 337 K N 0.777 121.134 120.400 -0.071 0.000 2.553 337 K HA 0.586 4.907 4.320 0.002 0.000 0.250 337 K C -1.963 174.735 176.600 0.163 0.000 0.953 337 K CA -0.429 55.850 56.287 -0.014 0.000 0.800 337 K CB 2.010 34.390 32.500 -0.201 0.000 1.243 337 K HN 0.146 nan 8.250 nan 0.000 0.435 338 D N 0.333 120.819 120.400 0.144 0.000 2.738 338 D HA 0.218 4.860 4.640 0.002 0.000 0.308 338 D C -1.338 175.044 176.300 0.137 0.000 1.311 338 D CA -0.296 53.807 54.000 0.172 0.000 0.799 338 D CB 1.666 42.532 40.800 0.110 0.000 1.332 338 D HN 0.396 nan 8.370 nan 0.000 0.441 339 S N -0.445 115.336 115.700 0.135 0.000 2.608 339 S HA 0.754 5.225 4.470 0.002 0.000 0.291 339 S C -0.002 174.618 174.600 0.032 0.000 1.146 339 S CA -0.605 57.651 58.200 0.094 0.000 1.043 339 S CB 1.463 64.745 63.200 0.137 0.000 1.037 339 S HN 0.639 nan 8.310 nan 0.000 0.520 340 c N 0.607 119.225 118.600 0.031 0.000 3.292 340 c HA 0.739 5.310 4.570 0.002 0.000 0.369 340 c C 0.063 174.169 174.090 0.026 0.000 2.360 340 c CA -0.504 55.837 56.329 0.020 0.000 1.526 340 c CB 1.339 43.864 42.510 0.024 0.000 2.784 340 c HN 0.924 nan 8.230 nan 0.000 0.490 341 K N 0.220 120.638 120.400 0.029 0.000 2.270 341 K HA 0.460 4.781 4.320 0.002 0.000 0.276 341 K C 0.941 177.576 176.600 0.057 0.000 1.023 341 K CA 0.719 57.032 56.287 0.042 0.000 0.955 341 K CB 0.423 32.940 32.500 0.028 0.000 0.975 341 K HN 1.775 nan 8.250 nan 0.000 0.471 342 G N 1.581 110.426 108.800 0.075 0.000 2.184 342 G HA2 -0.282 3.679 3.960 0.002 0.000 0.264 342 G HA3 -0.282 3.679 3.960 0.002 0.000 0.264 342 G C 0.610 175.564 174.900 0.089 0.000 0.975 342 G CA 0.560 45.702 45.100 0.070 0.000 0.642 342 G HN 0.711 nan 8.290 nan 0.000 0.536 343 D N 0.776 121.225 120.400 0.083 0.000 2.234 343 D HA 0.117 4.758 4.640 0.002 0.000 0.205 343 D C 1.599 177.950 176.300 0.085 0.000 0.962 343 D CA 0.862 54.913 54.000 0.084 0.000 0.855 343 D CB -0.189 40.653 40.800 0.070 0.000 0.951 343 D HN 0.388 nan 8.370 nan 0.000 0.500 344 S N -0.454 115.296 115.700 0.083 0.000 2.715 344 S HA 0.210 4.681 4.470 0.002 0.000 0.318 344 S C 1.558 176.156 174.600 -0.004 0.000 1.242 344 S CA 0.981 59.219 58.200 0.063 0.000 1.044 344 S CB 0.466 63.712 63.200 0.077 0.000 0.760 344 S HN 0.516 nan 8.310 nan 0.000 0.501 345 G N 2.237 111.050 108.800 0.022 0.000 2.213 345 G HA2 -0.167 3.794 3.960 0.002 0.000 0.236 345 G HA3 -0.167 3.794 3.960 0.002 0.000 0.236 345 G C 0.365 175.337 174.900 0.120 0.000 0.991 345 G CA -0.042 45.088 45.100 0.050 0.000 0.629 345 G HN 1.134 nan 8.290 nan 0.000 0.517 346 G N 0.290 109.172 108.800 0.137 0.000 2.547 346 G HA2 0.661 4.622 3.960 0.002 0.000 0.291 346 G HA3 0.661 4.622 3.960 0.002 0.000 0.291 346 G C -2.487 172.535 174.900 0.203 0.000 1.211 346 G CA -0.785 44.413 45.100 0.164 0.000 0.950 346 G HN 0.237 nan 8.290 nan 0.000 0.504 347 P HA 0.154 nan 4.420 nan 0.000 0.279 347 P C -0.769 176.688 177.300 0.262 0.000 1.239 347 P CA -0.185 63.056 63.100 0.234 0.000 0.789 347 P CB 0.885 32.733 31.700 0.247 0.000 0.933 348 H N 2.403 121.565 119.070 0.153 0.000 2.638 348 H HA 0.624 5.181 4.556 0.002 0.000 0.303 348 H C -1.395 174.028 175.328 0.159 0.000 1.034 348 H CA -0.630 55.483 56.048 0.107 0.000 1.225 348 H CB 0.639 30.391 29.762 -0.016 0.000 1.394 348 H HN 0.420 nan 8.280 nan 0.000 0.477 349 A N 4.353 127.225 122.820 0.087 0.000 2.355 349 A HA 0.545 4.866 4.320 0.002 0.000 0.317 349 A C -0.521 177.311 177.584 0.412 0.000 1.094 349 A CA -0.676 51.528 52.037 0.279 0.000 0.764 349 A CB 1.231 20.421 19.000 0.317 0.000 1.230 349 A HN 0.657 nan 8.150 nan 0.000 0.448 350 T N 1.703 116.470 114.554 0.354 0.000 2.807 350 T HA 0.429 4.780 4.350 0.002 0.000 0.279 350 T C -0.957 173.749 174.700 0.010 0.000 0.993 350 T CA -0.097 62.090 62.100 0.146 0.000 0.970 350 T CB 0.698 69.592 68.868 0.042 0.000 0.950 350 T HN 0.659 nan 8.240 nan 0.000 0.441 351 H N 2.442 121.219 119.070 -0.488 0.000 2.552 351 H HA 0.596 5.153 4.556 0.002 0.000 0.311 351 H C -1.471 173.732 175.328 -0.207 0.000 1.071 351 H CA -0.602 54.925 56.048 -0.868 0.000 1.307 351 H CB 0.147 29.073 29.762 -1.394 0.000 1.416 351 H HN 0.671 nan 8.280 nan 0.000 0.464 352 Y N 2.425 122.483 120.300 -0.402 0.000 2.624 352 Y HA 0.256 4.808 4.550 0.003 0.000 0.334 352 Y C -0.405 175.472 175.900 -0.037 0.000 1.155 352 Y CA -1.192 56.794 58.100 -0.191 0.000 1.046 352 Y CB 1.201 39.630 38.460 -0.052 0.000 1.316 352 Y HN 0.618 nan 8.280 nan 0.000 0.457 353 R N 2.908 123.032 120.500 -0.627 0.000 3.892 353 R HA 0.112 4.453 4.340 0.002 0.000 0.229 353 R C 0.830 176.963 176.300 -0.279 0.000 1.090 353 R CA 1.549 57.332 56.100 -0.529 0.000 0.947 353 R CB -1.172 28.852 30.300 -0.460 0.000 1.041 353 R HN 1.006 nan 8.270 nan 0.000 0.437 354 G N 0.807 109.351 108.800 -0.427 0.000 2.176 354 G HA2 -0.246 3.715 3.960 0.002 0.000 0.232 354 G HA3 -0.246 3.715 3.960 0.002 0.000 0.232 354 G C 0.156 175.080 174.900 0.040 0.000 0.986 354 G CA 0.054 45.059 45.100 -0.159 0.000 0.643 354 G HN 0.502 nan 8.290 nan 0.000 0.522 355 T N -0.205 114.312 114.554 -0.062 0.000 2.893 355 T HA 0.579 4.930 4.350 0.002 0.000 0.291 355 T C -0.786 173.816 174.700 -0.162 0.000 1.028 355 T CA -0.457 61.597 62.100 -0.077 0.000 0.995 355 T CB 1.648 70.327 68.868 -0.314 0.000 1.051 355 T HN 0.295 nan 8.240 nan 0.000 0.470 356 W N 1.685 122.902 121.300 -0.138 0.000 2.438 356 W HA 0.643 5.303 4.660 0.001 0.000 0.324 356 W C -0.840 175.455 176.519 -0.374 0.000 1.119 356 W CA -0.335 56.956 57.345 -0.091 0.000 1.221 356 W CB 0.714 30.059 29.460 -0.192 0.000 1.253 356 W HN 0.574 nan 8.180 nan 0.000 0.555 357 Y N 1.792 122.174 120.300 0.137 0.000 2.576 357 Y HA 0.482 5.033 4.550 0.002 0.000 0.346 357 Y C -0.628 175.304 175.900 0.054 0.000 1.018 357 Y CA -1.573 56.571 58.100 0.072 0.000 1.050 357 Y CB 1.054 39.603 38.460 0.147 0.000 1.280 357 Y HN 0.111 nan 8.280 nan 0.000 0.474 358 L N 2.136 123.474 121.223 0.193 0.000 2.268 358 L HA 0.397 4.738 4.340 0.002 0.000 0.289 358 L C 0.714 177.696 176.870 0.187 0.000 1.064 358 L CA 0.403 55.337 54.840 0.157 0.000 0.824 358 L CB 0.303 42.431 42.059 0.115 0.000 1.202 358 L HN 0.896 nan 8.230 nan 0.000 0.433 359 T N 0.552 115.243 114.554 0.228 0.000 2.990 359 T HA 0.565 4.916 4.350 0.002 0.000 0.249 359 T C 0.649 175.507 174.700 0.263 0.000 1.039 359 T CA 0.249 62.451 62.100 0.169 0.000 1.036 359 T CB 0.344 69.282 68.868 0.117 0.000 0.994 359 T HN 0.687 nan 8.240 nan 0.000 0.489 360 G N 0.251 109.261 108.800 0.350 0.000 2.673 360 G HA2 0.645 4.606 3.960 0.002 0.000 0.292 360 G HA3 0.645 4.606 3.960 0.002 0.000 0.292 360 G C -2.103 172.959 174.900 0.270 0.000 1.450 360 G CA -0.887 44.410 45.100 0.328 0.000 0.837 360 G HN 0.300 nan 8.290 nan 0.000 0.505 361 I N 0.774 121.482 120.570 0.231 0.000 2.498 361 I HA 0.313 4.484 4.170 0.002 0.000 0.290 361 I C 0.273 176.549 176.117 0.265 0.000 1.032 361 I CA -1.015 60.423 61.300 0.230 0.000 1.073 361 I CB 2.365 40.444 38.000 0.133 0.000 1.251 361 I HN 0.273 nan 8.210 nan 0.000 0.426 362 V N 5.330 125.413 119.914 0.282 0.000 2.720 362 V HA -0.019 4.102 4.120 0.002 0.000 0.307 362 V C 0.704 176.788 176.094 -0.017 0.000 1.071 362 V CA 0.927 63.272 62.300 0.076 0.000 1.199 362 V CB 0.928 32.810 31.823 0.098 0.000 0.900 362 V HN 0.967 nan 8.190 nan 0.000 0.494 363 S N 3.861 119.452 115.700 -0.181 0.000 3.952 363 S HA 0.354 4.826 4.470 0.002 0.000 0.211 363 S C -0.412 174.254 174.600 0.110 0.000 1.098 363 S CA 0.137 58.354 58.200 0.028 0.000 0.954 363 S CB 0.607 63.789 63.200 -0.030 0.000 1.222 363 S HN 0.914 nan 8.310 nan 0.000 0.585 364 W N 0.387 121.556 121.300 -0.217 0.000 2.989 364 W HA 0.617 5.279 4.660 0.002 0.000 0.344 364 W C -0.722 175.680 176.519 -0.194 0.000 1.233 364 W CA -0.470 56.754 57.345 -0.202 0.000 1.187 364 W CB 0.369 29.724 29.460 -0.174 0.000 1.443 364 W HN 0.638 nan 8.180 nan 0.000 0.573 365 G N 0.264 109.161 108.800 0.162 0.000 2.506 365 G HA2 0.331 4.292 3.960 0.002 0.000 0.292 365 G HA3 0.331 4.292 3.960 0.002 0.000 0.292 365 G C -1.913 173.076 174.900 0.149 0.000 1.425 365 G CA -0.930 44.165 45.100 -0.007 0.000 0.788 365 G HN 0.380 nan 8.290 nan 0.000 0.490 366 Q N 0.868 120.672 119.800 0.007 0.000 2.406 366 Q HA 0.469 4.810 4.340 0.002 0.000 0.242 366 Q C 0.930 176.874 176.000 -0.092 0.000 1.036 366 Q CA 0.600 56.343 55.803 -0.101 0.000 0.904 366 Q CB 0.995 29.488 28.738 -0.408 0.000 1.244 366 Q HN 1.617 nan 8.270 nan 0.000 0.478 367 G N 1.927 110.701 108.800 -0.043 0.000 2.598 367 G HA2 -0.284 3.677 3.960 0.002 0.000 0.269 367 G HA3 -0.284 3.677 3.960 0.002 0.000 0.269 367 G C -0.511 174.378 174.900 -0.018 0.000 1.289 367 G CA -0.302 44.781 45.100 -0.028 0.000 0.926 367 G HN 0.678 nan 8.290 nan 0.000 0.567 368 c N -0.211 118.385 118.600 -0.008 0.000 2.364 368 c HA 0.820 5.392 4.570 0.002 0.000 0.324 368 c C 1.121 175.218 174.090 0.012 0.000 1.234 368 c CA 0.752 57.083 56.329 0.003 0.000 1.417 368 c CB 0.235 42.749 42.510 0.008 0.000 2.101 368 c HN 2.640 nan 8.230 nan 0.000 0.466 369 A N 2.810 125.644 122.820 0.023 0.000 2.887 369 A HA -0.164 4.158 4.320 0.002 0.000 0.257 369 A C 0.470 178.063 177.584 0.015 0.000 1.372 369 A CA 1.165 53.217 52.037 0.026 0.000 0.879 369 A CB -2.462 16.551 19.000 0.021 0.000 1.082 369 A HN 0.911 nan 8.150 nan 0.000 0.703 370 T N 0.231 114.797 114.554 0.021 0.000 2.946 370 T HA 0.305 4.656 4.350 0.002 0.000 0.312 370 T C 0.732 175.465 174.700 0.055 0.000 1.066 370 T CA 0.656 62.781 62.100 0.042 0.000 1.138 370 T CB 0.784 69.676 68.868 0.039 0.000 1.014 370 T HN 0.756 nan 8.240 nan 0.000 0.544 371 V N 3.214 123.159 119.914 0.051 0.000 2.614 371 V HA 0.455 4.576 4.120 0.002 0.000 0.291 371 V C 1.377 177.462 176.094 -0.014 0.000 1.049 371 V CA 0.954 63.255 62.300 0.002 0.000 1.038 371 V CB 0.732 32.554 31.823 -0.001 0.000 0.980 371 V HN 1.236 nan 8.190 nan 0.000 0.481 372 G N 3.639 112.342 108.800 -0.160 0.000 2.147 372 G HA2 -0.184 3.777 3.960 0.002 0.000 0.244 372 G HA3 -0.184 3.777 3.960 0.002 0.000 0.244 372 G C 0.011 174.529 174.900 -0.637 0.000 1.005 372 G CA 0.146 45.052 45.100 -0.323 0.000 0.713 372 G HN 0.793 nan 8.290 nan 0.000 0.515 373 H N -1.763 117.127 119.070 -0.300 0.000 3.016 373 H HA 0.652 5.210 4.556 0.002 0.000 0.362 373 H C -0.833 174.229 175.328 -0.444 0.000 1.233 373 H CA -0.664 55.251 56.048 -0.222 0.000 1.124 373 H CB 1.571 31.299 29.762 -0.057 0.000 1.850 373 H HN 0.066 nan 8.280 nan 0.000 0.549 374 F N -0.587 119.431 119.950 0.114 0.000 2.579 374 F HA 0.464 4.992 4.527 0.002 0.000 0.324 374 F C 1.176 176.943 175.800 -0.054 0.000 1.058 374 F CA -0.784 57.239 58.000 0.040 0.000 0.944 374 F CB 1.395 40.401 39.000 0.010 0.000 1.245 374 F HN 0.564 nan 8.300 nan 0.000 0.477 375 G N 0.790 109.686 108.800 0.160 0.000 2.406 375 G HA2 0.460 4.421 3.960 0.002 0.000 0.251 375 G HA3 0.460 4.421 3.960 0.002 0.000 0.251 375 G C -1.007 173.705 174.900 -0.314 0.000 1.271 375 G CA -0.341 44.694 45.100 -0.108 0.000 0.859 375 G HN 0.443 nan 8.290 nan 0.000 0.540 376 V N 2.210 121.628 119.914 -0.826 0.000 2.532 376 V HA 0.544 4.665 4.120 0.002 0.000 0.295 376 V C -0.814 174.588 176.094 -1.153 0.000 1.041 376 V CA -0.636 61.058 62.300 -1.010 0.000 0.926 376 V CB 0.934 31.722 31.823 -1.725 0.000 0.992 376 V HN 0.635 nan 8.190 nan 0.000 0.457 377 Y N 0.171 120.021 120.300 -0.751 0.000 2.524 377 Y HA 0.482 5.033 4.550 0.002 0.000 0.347 377 Y C 0.583 176.203 175.900 -0.467 0.000 1.005 377 Y CA -1.003 56.708 58.100 -0.648 0.000 1.025 377 Y CB 1.746 39.596 38.460 -1.016 0.000 1.275 377 Y HN 0.553 nan 8.280 nan 0.000 0.460 378 T N 2.623 117.163 114.554 -0.023 0.000 2.888 378 T HA 0.118 4.469 4.350 0.002 0.000 0.301 378 T C 0.236 175.073 174.700 0.228 0.000 1.001 378 T CA -0.424 61.738 62.100 0.103 0.000 1.147 378 T CB 0.120 69.016 68.868 0.046 0.000 0.931 378 T HN 0.421 nan 8.240 nan 0.000 0.541 379 R N 3.355 124.073 120.500 0.364 0.000 2.291 379 R HA 0.182 4.523 4.340 0.002 0.000 0.333 379 R C 0.852 177.397 176.300 0.408 0.000 1.082 379 R CA -0.232 56.123 56.100 0.426 0.000 0.948 379 R CB -0.029 30.462 30.300 0.319 0.000 1.009 379 R HN 0.526 nan 8.270 nan 0.000 0.460 380 V N 3.012 123.128 119.914 0.336 0.000 2.913 380 V HA -0.199 3.922 4.120 0.002 0.000 0.260 380 V C 2.049 178.351 176.094 0.346 0.000 1.098 380 V CA 2.165 64.670 62.300 0.342 0.000 1.121 380 V CB 0.054 32.022 31.823 0.242 0.000 0.714 380 V HN 0.895 nan 8.190 nan 0.000 0.487 381 S N -0.929 114.905 115.700 0.224 0.000 2.461 381 S HA -0.129 4.342 4.470 0.002 0.000 0.228 381 S C 1.682 176.361 174.600 0.131 0.000 1.005 381 S CA 0.369 58.652 58.200 0.139 0.000 0.942 381 S CB -0.240 62.975 63.200 0.026 0.000 0.776 381 S HN 0.569 nan 8.310 nan 0.000 0.514 382 Q N -0.182 119.690 119.800 0.119 0.000 2.541 382 Q HA 0.038 4.379 4.340 0.002 0.000 0.215 382 Q C 0.333 176.276 176.000 -0.096 0.000 0.977 382 Q CA 0.918 56.720 55.803 -0.001 0.000 0.934 382 Q CB -0.285 28.438 28.738 -0.025 0.000 0.988 382 Q HN 0.843 nan 8.270 nan 0.000 0.521 383 Y N -1.733 118.728 120.300 0.269 0.000 2.452 383 Y HA 0.186 4.737 4.550 0.002 0.000 0.262 383 Y C 1.892 178.015 175.900 0.373 0.000 1.089 383 Y CA -0.599 57.690 58.100 0.315 0.000 1.262 383 Y CB 0.189 38.730 38.460 0.136 0.000 1.236 383 Y HN -0.082 nan 8.280 nan 0.000 0.512 384 I N 0.609 121.412 120.570 0.388 0.000 2.210 384 I HA -0.485 3.686 4.170 0.002 0.000 0.249 384 I C 1.978 178.228 176.117 0.222 0.000 1.047 384 I CA 2.211 63.669 61.300 0.263 0.000 1.323 384 I CB -0.403 37.708 38.000 0.185 0.000 1.017 384 I HN 0.213 nan 8.210 nan 0.000 0.427 385 E N -0.900 119.439 120.200 0.232 0.000 2.158 385 E HA -0.234 4.117 4.350 0.002 0.000 0.191 385 E C 1.319 178.048 176.600 0.215 0.000 0.982 385 E CA 1.155 57.657 56.400 0.170 0.000 0.823 385 E CB -0.486 29.290 29.700 0.126 0.000 0.766 385 E HN 0.802 nan 8.360 nan 0.000 0.468 386 W N 0.956 122.336 121.300 0.133 0.000 2.443 386 W HA 0.030 4.691 4.660 0.002 0.000 0.296 386 W C 1.768 178.328 176.519 0.068 0.000 1.202 386 W CA 1.011 58.444 57.345 0.147 0.000 1.312 386 W CB -0.279 29.409 29.460 0.381 0.000 1.120 386 W HN 0.150 nan 8.180 nan 0.000 0.536 387 L N 0.764 122.141 121.223 0.256 0.000 1.989 387 L HA -0.291 4.050 4.340 0.002 0.000 0.211 387 L C 2.744 179.445 176.870 -0.282 0.000 1.071 387 L CA 1.955 56.720 54.840 -0.125 0.000 0.749 387 L CB -1.311 40.799 42.059 0.086 0.000 0.890 387 L HN 0.059 nan 8.230 nan 0.000 0.431 388 Q N 0.068 119.797 119.800 -0.118 0.000 2.135 388 Q HA -0.260 4.081 4.340 0.002 0.000 0.204 388 Q C 2.653 178.543 176.000 -0.182 0.000 0.981 388 Q CA 2.314 58.028 55.803 -0.147 0.000 0.856 388 Q CB -0.258 28.453 28.738 -0.045 0.000 0.902 388 Q HN 0.568 nan 8.270 nan 0.000 0.425 389 K N 1.001 121.308 120.400 -0.155 0.000 2.044 389 K HA -0.154 4.167 4.320 0.002 0.000 0.210 389 K C 1.733 178.180 176.600 -0.255 0.000 1.049 389 K CA 1.635 57.825 56.287 -0.163 0.000 0.927 389 K CB -1.156 31.267 32.500 -0.127 0.000 0.713 389 K HN 0.227 nan 8.250 nan 0.000 0.443 390 L N -0.130 120.842 121.223 -0.419 0.000 2.201 390 L HA -0.035 4.306 4.340 0.002 0.000 0.212 390 L C 2.851 179.389 176.870 -0.553 0.000 1.105 390 L CA 1.050 55.587 54.840 -0.504 0.000 0.775 390 L CB -0.281 41.328 42.059 -0.751 0.000 0.913 390 L HN 0.407 nan 8.230 nan 0.000 0.440 391 M N -1.319 117.895 119.600 -0.642 0.000 2.492 391 M HA -0.094 4.387 4.480 0.002 0.000 0.262 391 M C 2.144 178.339 176.300 -0.176 0.000 1.090 391 M CA 1.064 55.934 55.300 -0.717 0.000 1.110 391 M CB -0.183 31.929 32.600 -0.814 0.000 1.407 391 M HN 0.176 nan 8.290 nan 0.000 0.470 392 R N 0.667 121.081 120.500 -0.143 0.000 2.254 392 R HA 0.058 4.399 4.340 0.002 0.000 0.193 392 R C 0.652 176.941 176.300 -0.019 0.000 0.929 392 R CA 0.307 56.377 56.100 -0.049 0.000 1.038 392 R CB 0.542 30.806 30.300 -0.061 0.000 1.009 392 R HN 0.314 nan 8.270 nan 0.000 0.512 393 S N 0.922 116.599 115.700 -0.038 0.000 2.713 393 S HA 0.211 4.682 4.470 0.002 0.000 0.283 393 S C -0.639 173.977 174.600 0.026 0.000 1.161 393 S CA -1.004 57.186 58.200 -0.015 0.000 0.999 393 S CB 1.474 64.648 63.200 -0.044 0.000 1.039 393 S HN 0.143 nan 8.310 nan 0.000 0.548 394 E N 1.101 121.312 120.200 0.018 0.000 2.415 394 E HA 0.287 4.638 4.350 0.002 0.000 0.260 394 E C -2.436 174.182 176.600 0.031 0.000 1.016 394 E CA -1.984 54.431 56.400 0.026 0.000 0.924 394 E CB -1.399 28.308 29.700 0.010 0.000 0.961 394 E HN 0.392 nan 8.360 nan 0.000 0.459 395 P HA -0.120 nan 4.420 nan 0.000 0.259 395 P C -0.282 177.022 177.300 0.007 0.000 1.155 395 P CA 0.627 63.745 63.100 0.030 0.000 0.759 395 P CB 0.391 32.093 31.700 0.004 0.000 0.753 396 R N 4.132 124.633 120.500 0.001 0.000 2.607 396 R HA 0.508 4.849 4.340 0.002 0.000 0.261 396 R C -2.095 174.187 176.300 -0.030 0.000 1.051 396 R CA -1.620 54.471 56.100 -0.015 0.000 1.110 396 R CB 0.608 30.897 30.300 -0.018 0.000 1.158 396 R HN 0.350 nan 8.270 nan 0.000 0.543 397 P HA 0.325 nan 4.420 nan 0.000 0.213 397 P C -1.138 176.120 177.300 -0.070 0.000 1.840 397 P CA -0.399 62.672 63.100 -0.049 0.000 1.192 397 P CB 1.372 33.049 31.700 -0.038 0.000 1.717 398 G N 0.124 108.867 108.800 -0.096 0.000 2.695 398 G HA2 0.434 4.395 3.960 0.002 0.000 0.290 398 G HA3 0.434 4.395 3.960 0.002 0.000 0.290 398 G C 0.306 175.086 174.900 -0.201 0.000 1.410 398 G CA -0.669 44.342 45.100 -0.149 0.000 0.844 398 G HN 0.016 nan 8.290 nan 0.000 0.478 399 V N -0.099 119.623 119.914 -0.321 0.000 2.283 399 V HA 0.155 4.276 4.120 0.002 0.000 0.239 399 V C 1.145 176.921 176.094 -0.530 0.000 1.035 399 V CA 0.618 62.666 62.300 -0.421 0.000 1.018 399 V CB -0.710 30.784 31.823 -0.548 0.000 0.658 399 V HN 0.431 nan 8.190 nan 0.000 0.459 400 L N 1.542 122.310 121.223 -0.758 0.000 2.313 400 L HA 0.525 4.866 4.340 0.002 0.000 0.282 400 L C -0.642 176.073 176.870 -0.257 0.000 1.092 400 L CA -0.091 54.425 54.840 -0.539 0.000 0.831 400 L CB 0.485 42.203 42.059 -0.568 0.000 1.159 400 L HN 0.232 nan 8.230 nan 0.000 0.442 401 L N 5.730 126.862 121.223 -0.152 0.000 2.356 401 L HA 0.521 4.862 4.340 0.002 0.000 0.277 401 L C 0.176 177.053 176.870 0.012 0.000 0.996 401 L CA -0.192 54.609 54.840 -0.065 0.000 0.822 401 L CB 1.388 43.414 42.059 -0.055 0.000 1.256 401 L HN 0.540 nan 8.230 nan 0.000 0.413 402 R N 4.268 124.795 120.500 0.045 0.000 4.231 402 R HA 0.450 4.792 4.340 0.002 0.000 0.250 402 R C -0.072 176.318 176.300 0.150 0.000 1.600 402 R CA -0.398 55.768 56.100 0.109 0.000 1.523 402 R CB 0.315 30.675 30.300 0.100 0.000 1.422 402 R HN 0.727 nan 8.270 nan 0.000 0.759 403 A N 2.390 125.324 122.820 0.190 0.000 2.531 403 A HA 0.168 4.489 4.320 0.002 0.000 0.236 403 A C -2.031 175.780 177.584 0.379 0.000 1.062 403 A CA -0.906 51.259 52.037 0.215 0.000 0.760 403 A CB -0.083 18.976 19.000 0.098 0.000 0.995 403 A HN 0.205 nan 8.150 nan 0.000 0.501 404 P HA 0.371 nan 4.420 nan 0.000 0.268 404 P C -0.423 177.135 177.300 0.430 0.000 1.205 404 P CA 0.781 64.040 63.100 0.265 0.000 0.771 404 P CB 0.234 32.018 31.700 0.140 0.000 0.858 405 F N 2.236 122.231 119.950 0.075 0.000 2.565 405 F HA 0.634 5.162 4.527 0.002 0.000 0.313 405 F C -2.053 173.688 175.800 -0.099 0.000 1.091 405 F CA -2.320 55.617 58.000 -0.105 0.000 0.915 405 F CB -0.266 nan 39.000 nan 0.000 1.208 405 F HN 0.336 nan 8.300 nan 0.000 0.453 406 P HA 0.000 nan 4.420 nan 0.000 0.216 406 P CA 0.000 62.268 63.100 -1.386 0.000 0.800 406 P CB 0.000 31.281 31.700 -0.698 0.000 0.726