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 2puq_1_H DATA FIRST_RESID 153 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV NGAQLcGGTL INTIWVVSAA HcFDKIKNWR DATA SEQUENCE NLIAVLGEHD LSEHDGDEQS RRVAQVIIPS TYVPGTTNHD IALLRLHQPV DATA SEQUENCE VLTDHVVPLC LPERTFSERT LAFVRFSLVS GWGQLLDRGA TALELMVLNV 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 0.000 176.131 176.117 0.023 0.000 1.063 153 I CA 0.000 61.317 61.300 0.028 0.000 1.566 153 I CB 0.000 38.003 38.000 0.005 0.000 1.214 154 V N 4.402 124.334 119.914 0.031 0.000 2.407 154 V HA 0.623 5.350 4.120 1.011 0.000 0.278 154 V C 1.207 177.309 176.094 0.013 0.000 1.037 154 V CA 0.698 63.009 62.300 0.019 0.000 0.900 154 V CB 1.059 32.893 31.823 0.018 0.000 0.983 154 V HN 1.150 nan 8.190 nan 0.000 0.459 155 G N 3.593 112.392 108.800 -0.002 0.000 2.148 155 G HA2 -0.161 4.406 3.960 1.011 0.000 0.254 155 G HA3 -0.161 4.406 3.960 1.011 0.000 0.254 155 G C 0.512 175.405 174.900 -0.011 0.000 0.981 155 G CA 0.228 45.318 45.100 -0.017 0.000 0.670 155 G HN 1.264 nan 8.290 nan 0.000 0.528 156 G N -0.904 107.897 108.800 0.002 0.000 2.630 156 G HA2 0.676 5.243 3.960 1.011 0.000 0.223 156 G HA3 0.676 5.243 3.960 1.011 0.000 0.223 156 G C 0.022 174.920 174.900 -0.003 0.000 1.434 156 G CA -0.208 44.896 45.100 0.006 0.000 1.057 156 G HN 0.446 nan 8.290 nan 0.000 0.570 157 K N -1.599 118.797 120.400 -0.007 0.000 2.433 157 K HA 0.531 5.458 4.320 1.011 0.000 0.252 157 K C -1.146 175.441 176.600 -0.022 0.000 1.015 157 K CA -0.797 55.484 56.287 -0.010 0.000 0.860 157 K CB 2.628 35.125 32.500 -0.005 0.000 1.359 157 K HN 0.180 nan 8.250 nan 0.000 0.452 158 V N 1.403 121.311 119.914 -0.010 0.000 2.555 158 V HA 0.015 4.742 4.120 1.011 0.000 0.286 158 V C 0.090 176.184 176.094 0.000 0.000 1.044 158 V CA -0.605 61.696 62.300 0.001 0.000 1.026 158 V CB 1.002 32.846 31.823 0.034 0.000 0.981 158 V HN 0.796 nan 8.190 nan 0.000 0.480 159 c N 9.105 127.697 118.600 -0.014 0.000 2.464 159 c HA 0.398 5.575 4.570 1.011 0.000 0.370 159 c C -1.957 172.112 174.090 -0.034 0.000 1.267 159 c CA -1.811 54.481 56.329 -0.061 0.000 1.781 159 c CB -0.140 42.291 42.510 -0.133 0.000 2.431 159 c HN 0.770 nan 8.230 nan 0.000 0.556 160 P HA -0.007 nan 4.420 nan 0.000 0.263 160 P C -0.445 176.686 177.300 -0.281 0.000 1.175 160 P CA 0.430 63.450 63.100 -0.133 0.000 0.761 160 P CB 0.379 32.015 31.700 -0.105 0.000 0.794 161 K N 2.603 122.712 120.400 -0.484 0.000 2.511 161 K HA 0.030 4.957 4.320 1.011 0.000 0.277 161 K C 1.220 177.701 176.600 -0.199 0.000 1.025 161 K CA 1.382 57.335 56.287 -0.557 0.000 1.112 161 K CB -0.717 31.517 32.500 -0.444 0.000 0.859 161 K HN 0.840 nan 8.250 nan 0.000 0.485 162 G N 3.407 112.126 108.800 -0.135 0.000 2.148 162 G HA2 -0.269 4.298 3.960 1.011 0.000 0.254 162 G HA3 -0.269 4.298 3.960 1.011 0.000 0.254 162 G C 0.353 175.067 174.900 -0.311 0.000 0.981 162 G CA 0.545 45.559 45.100 -0.144 0.000 0.670 162 G HN 0.816 nan 8.290 nan 0.000 0.528 163 E N -1.098 118.904 120.200 -0.330 0.000 2.474 163 E HA 0.210 5.166 4.350 1.011 0.000 0.195 163 E C 0.455 176.683 176.600 -0.620 0.000 1.039 163 E CA 0.459 56.614 56.400 -0.408 0.000 0.881 163 E CB 0.298 29.826 29.700 -0.286 0.000 0.970 163 E HN 0.483 nan 8.360 nan 0.000 0.486 164 c N 1.752 119.964 118.600 -0.646 0.000 3.273 164 c HA 0.252 5.429 4.570 1.011 0.000 0.227 164 c C -1.819 171.660 174.090 -1.019 0.000 1.409 164 c CA -1.170 54.580 56.329 -0.965 0.000 1.516 164 c CB -0.036 42.126 42.510 -0.581 0.000 1.853 164 c HN 0.203 nan 8.230 nan 0.000 0.472 165 P HA -0.001 nan 4.420 nan 0.000 0.245 165 P C 0.457 177.591 177.300 -0.278 0.000 1.212 165 P CA 0.837 63.614 63.100 -0.537 0.000 0.774 165 P CB -0.121 31.342 31.700 -0.394 0.000 0.999 166 W N -1.713 119.577 121.300 -0.016 0.000 3.127 166 W HA 0.457 5.733 4.660 1.027 0.000 0.344 166 W C 0.474 177.027 176.519 0.057 0.000 1.151 166 W CA -0.604 56.758 57.345 0.027 0.000 1.765 166 W CB -1.296 28.176 29.460 0.019 0.000 1.085 166 W HN -0.199 nan 8.180 nan 0.000 0.596 167 Q N 2.442 122.260 119.800 0.030 0.000 2.269 167 Q HA 0.219 5.166 4.340 1.011 0.000 0.300 167 Q C -0.593 175.547 176.000 0.234 0.000 1.070 167 Q CA 0.521 56.392 55.803 0.113 0.000 0.957 167 Q CB 0.675 29.378 28.738 -0.058 0.000 1.131 167 Q HN 0.133 nan 8.270 nan 0.000 0.377 168 V N 5.369 125.452 119.914 0.282 0.000 2.628 168 V HA 0.487 5.213 4.120 1.011 0.000 0.306 168 V C -0.880 175.415 176.094 0.336 0.000 1.045 168 V CA -1.010 61.447 62.300 0.262 0.000 0.905 168 V CB 1.729 33.677 31.823 0.208 0.000 0.997 168 V HN 0.747 nan 8.190 nan 0.000 0.436 169 L N 5.241 126.576 121.223 0.187 0.000 2.305 169 L HA 0.606 5.553 4.340 1.011 0.000 0.284 169 L C -0.854 176.018 176.870 0.003 0.000 1.013 169 L CA 0.070 54.926 54.840 0.027 0.000 0.819 169 L CB 1.198 43.012 42.059 -0.408 0.000 1.227 169 L HN 0.527 nan 8.230 nan 0.000 0.417 170 L N 6.359 127.601 121.223 0.031 0.000 2.295 170 L HA 0.532 5.479 4.340 1.011 0.000 0.285 170 L C -0.849 176.008 176.870 -0.023 0.000 1.035 170 L CA -0.571 54.289 54.840 0.033 0.000 0.806 170 L CB 1.484 43.591 42.059 0.079 0.000 1.214 170 L HN 0.573 nan 8.230 nan 0.000 0.426 171 L N 4.211 125.421 121.223 -0.022 0.000 2.362 171 L HA 0.639 5.586 4.340 1.011 0.000 0.271 171 L C -0.426 176.428 176.870 -0.027 0.000 1.002 171 L CA -0.980 53.833 54.840 -0.046 0.000 0.818 171 L CB 2.291 44.313 42.059 -0.061 0.000 1.298 171 L HN 0.358 nan 8.230 nan 0.000 0.420 172 V N 0.327 120.214 119.914 -0.045 0.000 2.409 172 V HA 0.534 5.261 4.120 1.011 0.000 0.291 172 V C 0.015 176.080 176.094 -0.048 0.000 1.020 172 V CA -0.493 61.779 62.300 -0.047 0.000 0.848 172 V CB 1.398 33.174 31.823 -0.078 0.000 0.990 172 V HN 0.918 nan 8.190 nan 0.000 0.430 173 N N 3.817 122.496 118.700 -0.036 0.000 2.714 173 N HA -0.202 5.145 4.740 1.011 0.000 0.250 173 N C 1.215 176.703 175.510 -0.036 0.000 1.117 173 N CA 1.944 54.975 53.050 -0.033 0.000 0.719 173 N CB -1.424 37.041 38.487 -0.037 0.000 1.081 173 N HN 2.192 nan 8.380 nan 0.000 0.557 174 G N -2.101 106.676 108.800 -0.039 0.000 2.179 174 G HA2 -0.139 4.428 3.960 1.011 0.000 0.260 174 G HA3 -0.139 4.428 3.960 1.011 0.000 0.260 174 G C 0.179 175.044 174.900 -0.058 0.000 0.977 174 G CA 0.883 45.955 45.100 -0.046 0.000 0.641 174 G HN 1.242 nan 8.290 nan 0.000 0.533 175 A N 0.134 122.919 122.820 -0.057 0.000 2.290 175 A HA 0.726 5.653 4.320 1.011 0.000 0.310 175 A C 0.547 178.087 177.584 -0.072 0.000 1.202 175 A CA -0.052 51.948 52.037 -0.063 0.000 0.837 175 A CB 0.492 19.459 19.000 -0.055 0.000 1.139 175 A HN 0.499 nan 8.150 nan 0.000 0.509 176 Q N 0.680 120.431 119.800 -0.081 0.000 2.549 176 Q HA -0.058 4.889 4.340 1.011 0.000 0.347 176 Q C 0.368 176.328 176.000 -0.066 0.000 1.081 176 Q CA 0.294 56.050 55.803 -0.078 0.000 1.093 176 Q CB 0.298 28.997 28.738 -0.064 0.000 1.067 176 Q HN 0.748 nan 8.270 nan 0.000 0.398 177 L N 3.062 124.242 121.223 -0.072 0.000 2.541 177 L HA 0.308 5.255 4.340 1.011 0.000 0.187 177 L C -0.213 176.597 176.870 -0.100 0.000 1.098 177 L CA 1.045 55.821 54.840 -0.107 0.000 0.846 177 L CB 1.078 43.051 42.059 -0.142 0.000 1.151 177 L HN 0.742 nan 8.230 nan 0.000 0.492 178 c N -2.079 116.487 118.600 -0.057 0.000 3.284 178 c HA 0.727 5.903 4.570 1.011 0.000 0.348 178 c C 0.288 174.431 174.090 0.088 0.000 1.448 178 c CA -0.611 55.699 56.329 -0.033 0.000 1.223 178 c CB 0.998 43.408 42.510 -0.167 0.000 1.588 178 c HN 0.551 nan 8.230 nan 0.000 0.451 179 G N -0.359 108.518 108.800 0.127 0.000 2.552 179 G HA2 0.780 5.347 3.960 1.011 0.000 0.318 179 G HA3 0.780 5.347 3.960 1.011 0.000 0.318 179 G C -0.336 174.671 174.900 0.178 0.000 1.240 179 G CA 0.268 45.496 45.100 0.212 0.000 1.002 179 G HN 1.419 nan 8.290 nan 0.000 0.493 180 G N -1.939 106.987 108.800 0.211 0.000 2.600 180 G HA2 0.596 5.163 3.960 1.011 0.000 0.293 180 G HA3 0.596 5.163 3.960 1.011 0.000 0.293 180 G C -1.257 173.778 174.900 0.225 0.000 1.408 180 G CA -0.397 44.827 45.100 0.205 0.000 0.782 180 G HN 0.754 nan 8.290 nan 0.000 0.482 181 T N 0.237 114.925 114.554 0.224 0.000 2.876 181 T HA 0.507 5.464 4.350 1.011 0.000 0.289 181 T C -0.842 173.999 174.700 0.235 0.000 1.014 181 T CA -0.445 61.806 62.100 0.251 0.000 0.986 181 T CB 2.008 71.008 68.868 0.221 0.000 1.021 181 T HN 0.497 nan 8.240 nan 0.000 0.458 182 L N 4.497 125.878 121.223 0.264 0.000 2.315 182 L HA 0.448 5.394 4.340 1.011 0.000 0.283 182 L C 0.854 177.850 176.870 0.209 0.000 1.089 182 L CA -0.090 54.889 54.840 0.232 0.000 0.833 182 L CB -0.037 42.159 42.059 0.229 0.000 1.170 182 L HN 0.784 nan 8.230 nan 0.000 0.442 183 I N 0.908 121.599 120.570 0.202 0.000 4.035 183 I HA 0.413 5.190 4.170 1.011 0.000 0.321 183 I C -0.105 176.115 176.117 0.172 0.000 1.289 183 I CA -0.167 61.230 61.300 0.162 0.000 1.236 183 I CB -0.005 38.077 38.000 0.137 0.000 1.076 183 I HN 0.662 nan 8.210 nan 0.000 0.418 184 N N -0.421 118.412 118.700 0.222 0.000 3.277 184 N HA 0.111 5.458 4.740 1.011 0.000 0.278 184 N C 0.597 176.206 175.510 0.165 0.000 1.544 184 N CA 0.057 53.224 53.050 0.196 0.000 0.869 184 N CB 0.235 38.854 38.487 0.219 0.000 1.584 184 N HN -0.043 nan 8.380 nan 0.000 0.564 185 T N -2.294 112.328 114.554 0.114 0.000 2.897 185 T HA -0.132 4.825 4.350 1.011 0.000 0.271 185 T C 1.359 176.060 174.700 0.001 0.000 1.084 185 T CA 1.757 63.891 62.100 0.058 0.000 1.123 185 T CB -0.797 68.095 68.868 0.040 0.000 0.865 185 T HN 0.679 nan 8.240 nan 0.000 0.496 186 I N -5.294 115.244 120.570 -0.054 0.000 4.147 186 I HA 0.583 5.360 4.170 1.011 0.000 0.329 186 I C -0.634 175.251 176.117 -0.387 0.000 1.424 186 I CA -1.328 59.808 61.300 -0.272 0.000 1.127 186 I CB 0.248 37.963 38.000 -0.475 0.000 1.128 186 I HN 0.029 nan 8.210 nan 0.000 0.417 187 W N 0.996 122.318 121.300 0.037 0.000 2.683 187 W HA 0.726 5.991 4.660 1.008 0.000 0.329 187 W C -1.059 175.495 176.519 0.059 0.000 1.037 187 W CA -1.039 56.327 57.345 0.035 0.000 1.232 187 W CB 2.182 31.658 29.460 0.026 0.000 1.390 187 W HN -0.347 nan 8.180 nan 0.000 0.465 188 V N 4.007 124.123 119.914 0.338 0.000 2.604 188 V HA 0.457 5.184 4.120 1.011 0.000 0.305 188 V C -0.462 175.778 176.094 0.244 0.000 1.043 188 V CA -1.076 61.374 62.300 0.250 0.000 0.888 188 V CB 1.928 33.865 31.823 0.191 0.000 0.995 188 V HN 0.248 nan 8.190 nan 0.000 0.429 189 V N 3.812 123.854 119.914 0.212 0.000 2.407 189 V HA 0.616 5.343 4.120 1.011 0.000 0.278 189 V C 0.328 176.534 176.094 0.186 0.000 1.037 189 V CA 0.398 62.810 62.300 0.187 0.000 0.900 189 V CB 1.476 33.398 31.823 0.166 0.000 0.983 189 V HN 0.991 nan 8.190 nan 0.000 0.459 190 S N 3.317 119.129 115.700 0.187 0.000 3.255 190 S HA 0.921 5.998 4.470 1.011 0.000 0.305 190 S C -0.700 173.981 174.600 0.134 0.000 1.067 190 S CA 0.071 58.389 58.200 0.197 0.000 0.966 190 S CB 1.772 65.157 63.200 0.309 0.000 1.366 190 S HN 1.036 nan 8.310 nan 0.000 0.717 191 A N 0.298 123.165 122.820 0.080 0.000 2.330 191 A HA 0.776 5.702 4.320 1.011 0.000 0.313 191 A C 0.771 178.305 177.584 -0.084 0.000 1.124 191 A CA 0.028 52.039 52.037 -0.044 0.000 0.774 191 A CB 0.950 19.871 19.000 -0.131 0.000 1.198 191 A HN 1.234 nan 8.150 nan 0.000 0.465 192 A N 1.588 124.322 122.820 -0.144 0.000 1.986 192 A HA -0.213 4.713 4.320 1.011 0.000 0.220 192 A C 1.755 179.224 177.584 -0.192 0.000 1.171 192 A CA 2.063 53.961 52.037 -0.231 0.000 0.640 192 A CB -1.020 17.408 19.000 -0.953 0.000 0.811 192 A HN 1.128 nan 8.150 nan 0.000 0.451 193 H N -2.035 116.925 119.070 -0.184 0.000 2.524 193 H HA -0.030 5.132 4.556 1.010 0.000 0.282 193 H C 1.797 177.065 175.328 -0.100 0.000 1.016 193 H CA 1.178 57.220 56.048 -0.010 0.000 1.270 193 H CB -0.897 28.901 29.762 0.059 0.000 1.394 193 H HN 0.436 nan 8.280 nan 0.000 0.568 194 c N 0.699 118.838 118.600 -0.768 0.000 2.422 194 c HA -0.050 5.127 4.570 1.011 0.000 0.286 194 c C 1.429 175.026 174.090 -0.821 0.000 1.412 194 c CA 0.402 56.210 56.329 -0.869 0.000 1.786 194 c CB -1.585 40.183 42.510 -1.235 0.000 1.835 194 c HN 0.427 nan 8.230 nan 0.000 0.533 195 F N 0.252 120.162 119.950 -0.067 0.000 2.647 195 F HA 0.188 5.323 4.527 1.012 0.000 0.300 195 F C 1.331 177.145 175.800 0.024 0.000 1.106 195 F CA -0.117 57.862 58.000 -0.035 0.000 1.313 195 F CB -0.561 38.492 39.000 0.088 0.000 1.007 195 F HN 0.070 nan 8.300 nan 0.000 0.536 196 D N 0.449 120.912 120.400 0.104 0.000 2.269 196 D HA -0.053 5.193 4.640 1.011 0.000 0.208 196 D C 1.817 178.162 176.300 0.076 0.000 0.963 196 D CA 1.250 55.342 54.000 0.153 0.000 0.864 196 D CB 0.276 41.168 40.800 0.154 0.000 0.936 196 D HN 0.273 nan 8.370 nan 0.000 0.505 197 K N -0.545 119.848 120.400 -0.012 0.000 2.313 197 K HA 0.173 5.100 4.320 1.011 0.000 0.215 197 K C 0.017 176.534 176.600 -0.139 0.000 1.109 197 K CA -0.466 55.792 56.287 -0.048 0.000 0.895 197 K CB 0.933 33.404 32.500 -0.048 0.000 1.234 197 K HN -0.201 nan 8.250 nan 0.000 0.463 198 I N 2.907 123.336 120.570 -0.235 0.000 3.027 198 I HA -0.325 4.452 4.170 1.011 0.000 0.126 198 I C 1.364 177.217 176.117 -0.441 0.000 0.916 198 I CA 1.233 62.266 61.300 -0.445 0.000 2.774 198 I CB -1.559 35.934 38.000 -0.844 0.000 0.809 198 I HN 0.461 nan 8.210 nan 0.000 0.349 199 K N 5.023 125.261 120.400 -0.269 0.000 1.967 199 K HA 0.055 4.981 4.320 1.011 0.000 0.212 199 K C 1.100 177.600 176.600 -0.168 0.000 1.044 199 K CA 1.774 57.964 56.287 -0.161 0.000 0.942 199 K CB -0.757 nan 32.500 nan 0.000 0.726 199 K HN 0.885 nan 8.250 nan 0.000 0.440 200 N N 0.026 118.635 118.700 -0.152 0.000 2.446 200 N HA 0.445 5.792 4.740 1.011 0.000 0.265 200 N C 0.468 175.934 175.510 -0.073 0.000 0.975 200 N CA -0.178 52.845 53.050 -0.045 0.000 0.928 200 N CB 0.196 nan 38.487 nan 0.000 1.160 200 N HN 0.488 nan 8.380 nan 0.000 0.495 201 W N 0.853 122.172 121.300 0.031 0.000 2.436 201 W HA -0.007 5.261 4.660 1.013 0.000 0.284 201 W C 2.673 179.201 176.519 0.016 0.000 1.225 201 W CA 1.512 58.875 57.345 0.030 0.000 1.271 201 W CB -0.304 29.168 29.460 0.021 0.000 1.114 201 W HN 0.834 nan 8.180 nan 0.000 0.559 202 R N 2.072 122.709 120.500 0.228 0.000 2.265 202 R HA -0.267 4.680 4.340 1.011 0.000 0.268 202 R C 0.808 177.163 176.300 0.092 0.000 1.178 202 R CA 2.203 58.378 56.100 0.126 0.000 1.005 202 R CB -2.159 nan 30.300 nan 0.000 0.891 202 R HN 0.569 nan 8.270 nan 0.000 0.472 203 N N -2.161 116.589 118.700 0.083 0.000 2.604 203 N HA 0.128 5.474 4.740 1.011 0.000 0.284 203 N C -0.895 174.636 175.510 0.036 0.000 1.716 203 N CA -0.739 52.340 53.050 0.047 0.000 0.859 203 N CB -0.358 38.143 38.487 0.023 0.000 1.403 203 N HN 0.148 nan 8.380 nan 0.000 0.501 204 L N 1.166 122.427 121.223 0.063 0.000 2.987 204 L HA -0.052 4.895 4.340 1.011 0.000 0.308 204 L C -0.128 176.782 176.870 0.066 0.000 1.140 204 L CA 1.099 55.991 54.840 0.087 0.000 0.889 204 L CB -0.892 41.263 42.059 0.160 0.000 1.285 204 L HN 0.470 nan 8.230 nan 0.000 0.500 205 I N 3.030 123.630 120.570 0.050 0.000 2.722 205 I HA 0.547 5.323 4.170 1.011 0.000 0.295 205 I C -0.239 175.898 176.117 0.034 0.000 1.161 205 I CA -0.552 60.767 61.300 0.032 0.000 1.032 205 I CB 2.066 40.072 38.000 0.009 0.000 1.244 205 I HN 0.663 nan 8.210 nan 0.000 0.421 206 A N 5.628 128.467 122.820 0.033 0.000 2.317 206 A HA 0.861 5.788 4.320 1.011 0.000 0.327 206 A C -0.976 176.619 177.584 0.018 0.000 1.178 206 A CA -0.512 51.550 52.037 0.042 0.000 0.817 206 A CB 1.262 20.299 19.000 0.061 0.000 1.189 206 A HN 0.400 nan 8.150 nan 0.000 0.489 207 V N 3.594 123.511 119.914 0.006 0.000 2.448 207 V HA 0.449 5.176 4.120 1.011 0.000 0.295 207 V C -0.518 175.593 176.094 0.028 0.000 1.025 207 V CA -0.677 61.614 62.300 -0.016 0.000 0.859 207 V CB 1.304 33.073 31.823 -0.090 0.000 0.988 207 V HN 0.747 nan 8.190 nan 0.000 0.431 208 L N 3.136 124.379 121.223 0.033 0.000 2.334 208 L HA 0.705 5.652 4.340 1.011 0.000 0.273 208 L C 1.198 178.098 176.870 0.051 0.000 1.013 208 L CA 0.677 55.557 54.840 0.067 0.000 0.816 208 L CB 1.137 43.237 42.059 0.068 0.000 1.278 208 L HN 0.963 nan 8.230 nan 0.000 0.431 209 G N 2.271 111.117 108.800 0.077 0.000 2.184 209 G HA2 -0.277 4.290 3.960 1.011 0.000 0.264 209 G HA3 -0.277 4.290 3.960 1.011 0.000 0.264 209 G C 0.379 175.310 174.900 0.053 0.000 0.975 209 G CA 0.603 45.740 45.100 0.062 0.000 0.642 209 G HN 0.630 nan 8.290 nan 0.000 0.536 210 E N -0.331 119.925 120.200 0.093 0.000 2.383 210 E HA 0.543 5.500 4.350 1.011 0.000 0.264 210 E C 0.862 177.678 176.600 0.360 0.000 1.050 210 E CA 0.282 56.740 56.400 0.096 0.000 0.896 210 E CB 0.554 30.203 29.700 -0.086 0.000 0.982 210 E HN 0.538 nan 8.360 nan 0.000 0.424 211 H N 1.634 120.820 119.070 0.194 0.000 1.997 211 H HA 0.243 5.462 4.556 1.104 0.000 0.148 211 H C -0.829 174.675 175.328 0.294 0.000 1.058 211 H CA 0.253 56.458 56.048 0.262 0.000 1.092 211 H CB 0.207 30.016 29.762 0.078 0.000 0.873 211 H HN 0.486 nan 8.280 nan 0.000 0.301 212 D N 1.868 122.174 120.400 -0.157 0.000 2.428 212 D HA 0.104 5.351 4.640 1.011 0.000 0.221 212 D C 1.190 177.429 176.300 -0.101 0.000 1.123 212 D CA -0.167 53.728 54.000 -0.175 0.000 0.869 212 D CB 0.710 41.439 40.800 -0.118 0.000 1.032 212 D HN 0.462 nan 8.370 nan 0.000 0.506 213 L N 2.439 123.584 121.223 -0.131 0.000 2.353 213 L HA -0.131 4.816 4.340 1.011 0.000 0.220 213 L C 1.550 178.345 176.870 -0.124 0.000 1.133 213 L CA 0.841 55.554 54.840 -0.211 0.000 0.798 213 L CB -0.482 41.415 42.059 -0.270 0.000 0.922 213 L HN 0.349 nan 8.230 nan 0.000 0.445 214 S N -0.197 115.457 115.700 -0.077 0.000 2.945 214 S HA 0.371 5.448 4.470 1.011 0.000 0.227 214 S C 0.016 174.603 174.600 -0.022 0.000 1.353 214 S CA -0.493 57.679 58.200 -0.047 0.000 1.236 214 S CB -0.337 62.843 63.200 -0.034 0.000 1.069 214 S HN 0.639 nan 8.310 nan 0.000 0.509 215 E N -0.600 119.594 120.200 -0.011 0.000 6.030 215 E HA -0.039 4.918 4.350 1.011 0.000 0.553 215 E C -1.480 175.142 176.600 0.037 0.000 1.365 215 E CA -0.896 55.526 56.400 0.037 0.000 3.049 215 E CB -0.652 29.062 29.700 0.023 0.000 0.782 215 E HN 0.325 nan 8.360 nan 0.000 0.262 216 H N 1.281 120.334 119.070 -0.029 0.000 3.278 216 H HA 0.302 5.470 4.556 1.021 0.000 0.326 216 H C -1.922 173.390 175.328 -0.027 0.000 1.113 216 H CA 0.156 56.185 56.048 -0.032 0.000 1.553 216 H CB 0.749 30.491 29.762 -0.034 0.000 1.997 216 H HN 0.711 nan 8.280 nan 0.000 0.456 217 D N 1.723 122.106 120.400 -0.030 0.000 2.668 217 D HA 0.290 5.537 4.640 1.011 0.000 0.249 217 D C 1.643 177.944 176.300 0.002 0.000 1.150 217 D CA -0.062 53.951 54.000 0.022 0.000 1.090 217 D CB -0.299 40.484 40.800 -0.028 0.000 1.244 217 D HN 0.436 nan 8.370 nan 0.000 0.636 218 G N -0.772 108.014 108.800 -0.023 0.000 2.547 218 G HA2 -0.289 4.277 3.960 1.011 0.000 0.221 218 G HA3 -0.289 4.277 3.960 1.011 0.000 0.221 218 G C 0.806 175.662 174.900 -0.074 0.000 1.140 218 G CA 1.313 46.396 45.100 -0.029 0.000 0.760 218 G HN 0.543 nan 8.290 nan 0.000 0.583 219 D N 0.441 120.744 120.400 -0.162 0.000 2.354 219 D HA 0.122 5.369 4.640 1.011 0.000 0.209 219 D C 0.617 176.855 176.300 -0.103 0.000 1.015 219 D CA 0.148 54.056 54.000 -0.152 0.000 0.867 219 D CB 0.219 40.836 40.800 -0.305 0.000 0.933 219 D HN 0.384 nan 8.370 nan 0.000 0.520 220 E N 1.020 121.124 120.200 -0.160 0.000 2.366 220 E HA 0.259 5.216 4.350 1.011 0.000 0.266 220 E C -0.002 176.562 176.600 -0.060 0.000 1.051 220 E CA 0.102 56.426 56.400 -0.127 0.000 0.884 220 E CB 0.825 30.385 29.700 -0.234 0.000 1.006 220 E HN 0.044 nan 8.360 nan 0.000 0.417 221 Q N 0.998 120.784 119.800 -0.023 0.000 2.337 221 Q HA 0.559 5.506 4.340 1.011 0.000 0.270 221 Q C -1.061 174.939 176.000 -0.000 0.000 1.043 221 Q CA -0.780 55.023 55.803 -0.000 0.000 0.794 221 Q CB 2.245 30.991 28.738 0.013 0.000 1.281 221 Q HN 0.385 nan 8.270 nan 0.000 0.446 222 S N 1.899 117.602 115.700 0.004 0.000 2.537 222 S HA 0.680 5.756 4.470 1.011 0.000 0.301 222 S C -0.610 173.993 174.600 0.004 0.000 1.092 222 S CA -0.962 57.238 58.200 0.001 0.000 1.048 222 S CB 1.161 64.361 63.200 0.001 0.000 1.053 222 S HN 0.356 nan 8.310 nan 0.000 0.501 223 R N 1.089 121.591 120.500 0.004 0.000 2.604 223 R HA 0.599 5.546 4.340 1.011 0.000 0.281 223 R C -0.005 176.297 176.300 0.003 0.000 1.020 223 R CA -0.720 55.379 56.100 -0.002 0.000 0.899 223 R CB 1.034 31.328 30.300 -0.010 0.000 1.205 223 R HN 0.760 nan 8.270 nan 0.000 0.450 224 R N 1.003 121.503 120.500 0.000 0.000 2.679 224 R HA 0.327 5.274 4.340 1.011 0.000 0.268 224 R C 0.092 176.393 176.300 0.001 0.000 1.044 224 R CA -0.091 56.015 56.100 0.010 0.000 1.105 224 R CB -0.042 30.263 30.300 0.008 0.000 0.989 224 R HN 0.360 nan 8.270 nan 0.000 0.447 225 V N 2.332 122.260 119.914 0.024 0.000 2.364 225 V HA 0.419 5.146 4.120 1.011 0.000 0.272 225 V C 1.466 177.562 176.094 0.004 0.000 1.036 225 V CA 0.239 62.548 62.300 0.014 0.000 0.880 225 V CB 0.670 32.528 31.823 0.059 0.000 0.991 225 V HN 1.079 nan 8.190 nan 0.000 0.460 226 A N 4.251 127.041 122.820 -0.049 0.000 1.898 226 A HA 0.045 4.972 4.320 1.011 0.000 0.214 226 A C 0.959 178.503 177.584 -0.066 0.000 1.183 226 A CA 0.893 52.893 52.037 -0.062 0.000 0.622 226 A CB 0.087 19.026 19.000 -0.102 0.000 0.824 226 A HN 0.730 nan 8.150 nan 0.000 0.444 227 Q N -1.080 118.674 119.800 -0.076 0.000 2.340 227 Q HA 0.547 5.494 4.340 1.011 0.000 0.276 227 Q C -2.174 173.786 176.000 -0.067 0.000 1.048 227 Q CA -0.555 55.202 55.803 -0.078 0.000 0.832 227 Q CB 2.481 31.183 28.738 -0.061 0.000 1.373 227 Q HN 0.087 nan 8.270 nan 0.000 0.409 228 V N 4.995 124.837 119.914 -0.120 0.000 2.334 228 V HA 0.468 5.195 4.120 1.011 0.000 0.281 228 V C -0.398 175.627 176.094 -0.115 0.000 1.016 228 V CA -0.455 61.735 62.300 -0.184 0.000 0.832 228 V CB 1.154 32.760 31.823 -0.362 0.000 0.999 228 V HN 0.639 nan 8.190 nan 0.000 0.439 229 I N 6.751 127.299 120.570 -0.037 0.000 2.339 229 I HA 0.571 5.347 4.170 1.011 0.000 0.290 229 I C -0.110 176.093 176.117 0.145 0.000 0.994 229 I CA -0.458 60.857 61.300 0.025 0.000 1.191 229 I CB 1.400 39.383 38.000 -0.029 0.000 1.343 229 I HN 0.596 nan 8.210 nan 0.000 0.458 230 I N 4.240 124.932 120.570 0.202 0.000 2.740 230 I HA 0.706 5.483 4.170 1.011 0.000 0.303 230 I C -2.818 173.487 176.117 0.314 0.000 1.044 230 I CA -2.782 58.661 61.300 0.238 0.000 1.064 230 I CB 2.150 40.206 38.000 0.094 0.000 1.249 230 I HN 0.189 nan 8.210 nan 0.000 0.433 231 P HA 0.095 nan 4.420 nan 0.000 0.269 231 P C 0.478 177.801 177.300 0.038 0.000 1.215 231 P CA -0.206 62.785 63.100 -0.181 0.000 0.780 231 P CB 0.812 32.047 31.700 -0.775 0.000 0.898 232 S N -0.682 115.073 115.700 0.092 0.000 2.522 232 S HA -0.080 4.997 4.470 1.011 0.000 0.227 232 S C 1.258 175.863 174.600 0.007 0.000 0.986 232 S CA 1.149 59.401 58.200 0.086 0.000 0.929 232 S CB -1.273 61.996 63.200 0.115 0.000 0.769 232 S HN 0.543 nan 8.310 nan 0.000 0.529 233 T N -2.089 112.401 114.554 -0.108 0.000 3.081 233 T HA 0.169 5.126 4.350 1.011 0.000 0.250 233 T C 0.317 174.953 174.700 -0.106 0.000 1.100 233 T CA -0.396 61.588 62.100 -0.192 0.000 1.038 233 T CB -0.680 67.875 68.868 -0.522 0.000 0.962 233 T HN 0.459 nan 8.240 nan 0.000 0.516 234 Y N 2.388 122.605 120.300 -0.139 0.000 2.425 234 Y HA 0.445 5.603 4.550 1.013 0.000 0.331 234 Y C -0.679 175.227 175.900 0.010 0.000 1.157 234 Y CA -1.327 56.763 58.100 -0.018 0.000 1.372 234 Y CB 0.571 39.020 38.460 -0.018 0.000 1.253 234 Y HN -0.065 nan 8.280 nan 0.000 0.536 235 V N 9.322 128.745 119.914 -0.818 0.000 2.409 235 V HA 0.327 5.054 4.120 1.011 0.000 0.291 235 V C -2.200 173.370 176.094 -0.873 0.000 1.020 235 V CA -2.279 59.648 62.300 -0.622 0.000 0.848 235 V CB 1.439 33.079 31.823 -0.305 0.000 0.990 235 V HN 0.749 nan 8.190 nan 0.000 0.430 236 P HA 0.175 nan 4.420 nan 0.000 0.264 236 P C 1.037 178.240 177.300 -0.162 0.000 1.183 236 P CA 1.534 64.486 63.100 -0.247 0.000 0.763 236 P CB 0.549 32.249 31.700 0.001 0.000 0.807 237 G N 1.381 110.157 108.800 -0.040 0.000 2.258 237 G HA2 -0.230 4.337 3.960 1.011 0.000 0.233 237 G HA3 -0.230 4.337 3.960 1.011 0.000 0.233 237 G C 0.472 175.309 174.900 -0.105 0.000 1.006 237 G CA 0.448 45.520 45.100 -0.048 0.000 0.620 237 G HN 0.838 nan 8.290 nan 0.000 0.511 238 T N -2.565 111.890 114.554 -0.165 0.000 2.892 238 T HA 0.650 5.607 4.350 1.011 0.000 0.280 238 T C 1.446 176.060 174.700 -0.144 0.000 1.004 238 T CA 1.243 63.229 62.100 -0.189 0.000 0.950 238 T CB 1.448 70.198 68.868 -0.197 0.000 1.309 238 T HN 0.799 nan 8.240 nan 0.000 0.592 239 T N -2.594 111.828 114.554 -0.220 0.000 2.971 239 T HA 0.258 5.215 4.350 1.011 0.000 0.252 239 T C 0.659 175.330 174.700 -0.047 0.000 1.022 239 T CA -0.350 61.587 62.100 -0.273 0.000 0.980 239 T CB -0.341 68.019 68.868 -0.846 0.000 1.044 239 T HN 0.529 nan 8.240 nan 0.000 0.501 240 N N 1.845 120.532 118.700 -0.023 0.000 2.530 240 N HA 0.125 5.472 4.740 1.011 0.000 0.273 240 N C -0.186 175.374 175.510 0.085 0.000 1.173 240 N CA 0.254 53.288 53.050 -0.028 0.000 0.967 240 N CB -0.308 38.135 38.487 -0.074 0.000 1.109 240 N HN 0.284 nan 8.380 nan 0.000 0.453 241 H N -0.124 118.972 119.070 0.044 0.000 2.931 241 H HA -0.172 4.990 4.556 1.011 0.000 0.290 241 H C -0.881 174.345 175.328 -0.170 0.000 1.264 241 H CA 0.496 56.469 56.048 -0.125 0.000 1.140 241 H CB -1.396 28.267 29.762 -0.166 0.000 1.343 241 H HN 0.600 nan 8.280 nan 0.000 0.403 242 D N 1.148 121.526 120.400 -0.037 0.000 2.619 242 D HA 0.420 5.667 4.640 1.011 0.000 0.224 242 D C 0.202 176.385 176.300 -0.196 0.000 1.133 242 D CA -0.120 53.824 54.000 -0.093 0.000 1.017 242 D CB -0.385 40.484 40.800 0.115 0.000 1.077 242 D HN 0.474 nan 8.370 nan 0.000 0.503 243 I N 0.764 121.129 120.570 -0.342 0.000 2.769 243 I HA 0.719 5.496 4.170 1.011 0.000 0.298 243 I C -1.698 174.338 176.117 -0.135 0.000 1.128 243 I CA -0.675 60.455 61.300 -0.283 0.000 1.031 243 I CB 1.877 39.522 38.000 -0.591 0.000 1.235 243 I HN 0.195 nan 8.210 nan 0.000 0.423 244 A N 6.464 129.303 122.820 0.033 0.000 2.475 244 A HA 0.810 5.737 4.320 1.011 0.000 0.301 244 A C -2.114 175.556 177.584 0.143 0.000 1.059 244 A CA -0.518 51.581 52.037 0.104 0.000 0.710 244 A CB 1.727 20.797 19.000 0.116 0.000 1.288 244 A HN 0.718 nan 8.150 nan 0.000 0.408 245 L N 1.762 123.066 121.223 0.134 0.000 2.362 245 L HA 0.822 5.768 4.340 1.011 0.000 0.275 245 L C -1.801 175.173 176.870 0.174 0.000 0.998 245 L CA -0.456 54.469 54.840 0.142 0.000 0.820 245 L CB 1.533 43.602 42.059 0.018 0.000 1.270 245 L HN 0.544 nan 8.230 nan 0.000 0.415 246 L N 5.003 126.377 121.223 0.252 0.000 2.333 246 L HA 0.569 5.516 4.340 1.011 0.000 0.280 246 L C -0.151 176.819 176.870 0.167 0.000 1.004 246 L CA -0.270 54.665 54.840 0.158 0.000 0.820 246 L CB 1.622 43.734 42.059 0.089 0.000 1.247 246 L HN 0.567 nan 8.230 nan 0.000 0.416 247 R N 3.769 124.233 120.500 -0.061 0.000 2.202 247 R HA 0.499 5.446 4.340 1.011 0.000 0.334 247 R C -0.789 175.329 176.300 -0.302 0.000 1.036 247 R CA -0.571 55.208 56.100 -0.536 0.000 0.878 247 R CB 0.493 30.423 30.300 -0.617 0.000 1.067 247 R HN 0.605 nan 8.270 nan 0.000 0.457 248 L N 3.838 124.882 121.223 -0.298 0.000 2.439 248 L HA 0.038 4.984 4.340 1.011 0.000 0.269 248 L C 1.966 178.726 176.870 -0.184 0.000 1.179 248 L CA -0.136 54.600 54.840 -0.173 0.000 0.828 248 L CB 0.699 42.678 42.059 -0.134 0.000 1.106 248 L HN 0.742 nan 8.230 nan 0.000 0.467 249 H N 0.815 119.818 119.070 -0.111 0.000 2.353 249 H HA -0.021 5.141 4.556 1.011 0.000 0.300 249 H C 0.086 175.357 175.328 -0.094 0.000 1.090 249 H CA 0.977 56.969 56.048 -0.094 0.000 1.327 249 H CB 0.659 30.389 29.762 -0.054 0.000 1.383 249 H HN 0.514 nan 8.280 nan 0.000 0.508 250 Q N 0.133 119.884 119.800 -0.081 0.000 2.389 250 Q HA 0.306 5.252 4.340 1.011 0.000 0.277 250 Q C -2.573 173.385 176.000 -0.071 0.000 1.082 250 Q CA -2.198 53.562 55.803 -0.071 0.000 0.810 250 Q CB 2.363 31.076 28.738 -0.042 0.000 1.374 250 Q HN 0.218 nan 8.270 nan 0.000 0.422 251 P HA -0.012 nan 4.420 nan 0.000 0.268 251 P C 0.171 177.458 177.300 -0.021 0.000 1.208 251 P CA -0.034 63.036 63.100 -0.051 0.000 0.777 251 P CB 0.429 32.110 31.700 -0.032 0.000 0.875 252 V N 0.675 120.587 119.914 -0.003 0.000 3.596 252 V HA 0.430 5.157 4.120 1.011 0.000 0.288 252 V C 0.197 176.304 176.094 0.022 0.000 1.021 252 V CA -0.509 61.800 62.300 0.015 0.000 1.020 252 V CB 0.477 32.320 31.823 0.032 0.000 1.243 252 V HN 0.273 nan 8.190 nan 0.000 0.433 253 V N 1.491 121.422 119.914 0.029 0.000 2.540 253 V HA 0.423 5.150 4.120 1.011 0.000 0.302 253 V C -0.106 176.013 176.094 0.041 0.000 1.035 253 V CA -0.557 61.761 62.300 0.031 0.000 0.873 253 V CB 1.521 33.360 31.823 0.026 0.000 0.992 253 V HN 0.740 nan 8.190 nan 0.000 0.428 254 L N 5.118 126.367 121.223 0.043 0.000 2.331 254 L HA 0.650 5.597 4.340 1.011 0.000 0.278 254 L C 0.559 177.453 176.870 0.041 0.000 1.106 254 L CA 0.165 55.034 54.840 0.050 0.000 0.824 254 L CB 1.191 43.283 42.059 0.055 0.000 1.142 254 L HN 0.890 nan 8.230 nan 0.000 0.443 255 T N -2.869 111.709 114.554 0.040 0.000 2.778 255 T HA 0.212 5.169 4.350 1.011 0.000 0.293 255 T C 0.461 175.152 174.700 -0.014 0.000 1.144 255 T CA -0.723 61.395 62.100 0.030 0.000 1.010 255 T CB 1.406 70.312 68.868 0.064 0.000 1.325 255 T HN 0.451 nan 8.240 nan 0.000 0.515 256 D N -0.076 120.286 120.400 -0.064 0.000 2.376 256 D HA -0.161 5.086 4.640 1.011 0.000 0.206 256 D C 1.041 177.089 176.300 -0.420 0.000 1.001 256 D CA 1.804 55.665 54.000 -0.233 0.000 0.937 256 D CB -0.031 40.603 40.800 -0.276 0.000 0.883 256 D HN 0.633 nan 8.370 nan 0.000 0.466 257 H N -2.869 116.168 119.070 -0.056 0.000 3.881 257 H HA 0.257 5.418 4.556 1.008 0.000 0.256 257 H C -0.505 174.784 175.328 -0.064 0.000 1.069 257 H CA 0.154 56.156 56.048 -0.077 0.000 1.145 257 H CB 1.192 30.920 29.762 -0.057 0.000 1.445 257 H HN -0.155 nan 8.280 nan 0.000 0.700 258 V N 2.252 122.193 119.914 0.046 0.000 2.462 258 V HA 0.442 5.169 4.120 1.011 0.000 0.288 258 V C -0.590 175.544 176.094 0.066 0.000 1.020 258 V CA -0.621 61.713 62.300 0.056 0.000 0.857 258 V CB 2.194 34.060 31.823 0.071 0.000 1.013 258 V HN -0.084 nan 8.190 nan 0.000 0.431 259 V N 6.260 126.236 119.914 0.104 0.000 2.851 259 V HA 0.479 5.206 4.120 1.011 0.000 0.307 259 V C -2.705 173.572 176.094 0.304 0.000 1.129 259 V CA -1.944 60.462 62.300 0.177 0.000 0.932 259 V CB 2.992 34.928 31.823 0.187 0.000 1.024 259 V HN 0.610 nan 8.190 nan 0.000 0.426 260 P HA 0.270 nan 4.420 nan 0.000 0.275 260 P C -0.821 176.579 177.300 0.166 0.000 1.228 260 P CA -0.339 62.890 63.100 0.215 0.000 0.786 260 P CB 0.659 32.443 31.700 0.140 0.000 0.927 261 L N 4.487 125.723 121.223 0.022 0.000 2.305 261 L HA 0.225 5.171 4.340 1.011 0.000 0.281 261 L C -0.591 176.167 176.870 -0.187 0.000 1.085 261 L CA -0.288 54.317 54.840 -0.392 0.000 0.813 261 L CB 0.027 41.679 42.059 -0.679 0.000 1.157 261 L HN 0.456 nan 8.230 nan 0.000 0.436 262 C N 5.409 124.568 119.300 -0.235 0.000 2.590 262 C HA 0.114 5.181 4.460 1.011 0.000 0.411 262 C C 0.415 175.434 174.990 0.049 0.000 1.420 262 C CA -0.674 58.284 59.018 -0.100 0.000 1.643 262 C CB -1.080 26.529 27.740 -0.218 0.000 2.528 262 C HN 0.643 nan 8.230 nan 0.000 0.606 263 L N 8.256 129.536 121.223 0.095 0.000 2.261 263 L HA 0.453 5.399 4.340 1.011 0.000 0.289 263 L C -1.521 175.464 176.870 0.191 0.000 1.059 263 L CA -1.476 53.445 54.840 0.135 0.000 0.816 263 L CB 0.272 42.389 42.059 0.097 0.000 1.191 263 L HN 0.528 nan 8.230 nan 0.000 0.431 264 P HA 0.118 nan 4.420 nan 0.000 0.274 264 P C -0.554 176.849 177.300 0.172 0.000 1.237 264 P CA -0.483 62.789 63.100 0.287 0.000 0.793 264 P CB 0.729 32.640 31.700 0.351 0.000 0.977 265 E N 0.330 120.601 120.200 0.118 0.000 2.436 265 E HA -0.092 4.865 4.350 1.011 0.000 0.262 265 E C 1.468 178.137 176.600 0.115 0.000 1.063 265 E CA 0.057 56.513 56.400 0.093 0.000 0.944 265 E CB 0.520 30.249 29.700 0.049 0.000 0.950 265 E HN 0.380 nan 8.360 nan 0.000 0.444 266 R N 1.286 121.832 120.500 0.077 0.000 2.066 266 R HA -0.150 4.796 4.340 1.011 0.000 0.232 266 R C 2.223 178.534 176.300 0.018 0.000 1.131 266 R CA 2.129 58.259 56.100 0.050 0.000 0.955 266 R CB -0.286 30.039 30.300 0.042 0.000 0.851 266 R HN 0.724 nan 8.270 nan 0.000 0.432 267 T N -1.697 112.875 114.554 0.029 0.000 2.942 267 T HA -0.129 4.828 4.350 1.011 0.000 0.265 267 T C 1.731 176.435 174.700 0.005 0.000 1.062 267 T CA 0.791 62.895 62.100 0.007 0.000 1.139 267 T CB -0.493 68.383 68.868 0.013 0.000 0.883 267 T HN 0.277 nan 8.240 nan 0.000 0.468 268 F N 2.260 122.136 119.950 -0.123 0.000 2.154 268 F HA -0.075 5.057 4.527 1.010 0.000 0.301 268 F C 2.611 178.260 175.800 -0.252 0.000 1.087 268 F CA 1.343 59.221 58.000 -0.202 0.000 1.274 268 F CB -0.773 38.088 39.000 -0.232 0.000 1.009 268 F HN 0.286 nan 8.300 nan 0.000 0.485 269 S N -0.589 114.972 115.700 -0.232 0.000 2.388 269 S HA -0.101 4.976 4.470 1.011 0.000 0.223 269 S C 1.929 176.317 174.600 -0.354 0.000 1.034 269 S CA 1.065 59.054 58.200 -0.351 0.000 0.963 269 S CB -0.340 62.786 63.200 -0.123 0.000 0.827 269 S HN 0.569 nan 8.310 nan 0.000 0.481 270 E N 0.300 120.361 120.200 -0.231 0.000 2.106 270 E HA -0.067 4.889 4.350 1.011 0.000 0.192 270 E C 2.382 178.856 176.600 -0.209 0.000 0.984 270 E CA 0.798 57.063 56.400 -0.224 0.000 0.806 270 E CB 0.011 29.638 29.700 -0.121 0.000 0.750 270 E HN 0.358 nan 8.360 nan 0.000 0.458 271 R N -0.679 119.722 120.500 -0.164 0.000 2.146 271 R HA 0.065 5.012 4.340 1.011 0.000 0.206 271 R C 1.773 178.059 176.300 -0.023 0.000 1.049 271 R CA 1.160 57.252 56.100 -0.014 0.000 1.029 271 R CB 0.407 30.682 30.300 -0.042 0.000 0.949 271 R HN 0.043 nan 8.270 nan 0.000 0.471 272 T N 0.407 114.751 114.554 -0.351 0.000 3.111 272 T HA 0.152 5.109 4.350 1.011 0.000 0.236 272 T C 1.645 176.021 174.700 -0.541 0.000 0.984 272 T CA 0.141 61.966 62.100 -0.458 0.000 1.195 272 T CB 0.066 68.402 68.868 -0.887 0.000 0.929 272 T HN 0.005 nan 8.240 nan 0.000 0.431 273 L N 1.477 122.195 121.223 -0.842 0.000 2.265 273 L HA 0.053 5.000 4.340 1.011 0.000 0.215 273 L C 2.744 179.322 176.870 -0.487 0.000 1.117 273 L CA 0.838 55.294 54.840 -0.640 0.000 0.782 273 L CB -0.603 41.041 42.059 -0.692 0.000 0.914 273 L HN 0.254 nan 8.230 nan 0.000 0.441 274 A N -0.913 121.521 122.820 -0.644 0.000 2.209 274 A HA -0.040 4.887 4.320 1.011 0.000 0.212 274 A C 1.341 178.335 177.584 -0.984 0.000 1.158 274 A CA 0.950 52.459 52.037 -0.881 0.000 0.742 274 A CB -0.357 17.994 19.000 -1.081 0.000 0.790 274 A HN 0.406 nan 8.150 nan 0.000 0.472 275 F N -1.588 118.239 119.950 -0.206 0.000 2.781 275 F HA 0.238 5.373 4.527 1.013 0.000 0.322 275 F C 0.359 176.112 175.800 -0.078 0.000 1.108 275 F CA -0.897 57.021 58.000 -0.136 0.000 1.179 275 F CB 0.183 39.108 39.000 -0.125 0.000 1.072 275 F HN -0.175 nan 8.300 nan 0.000 0.545 276 V N 1.923 121.843 119.914 0.011 0.000 2.521 276 V HA 0.044 4.771 4.120 1.011 0.000 0.286 276 V C 1.507 177.624 176.094 0.037 0.000 1.034 276 V CA 0.061 62.391 62.300 0.051 0.000 1.045 276 V CB 1.128 32.983 31.823 0.054 0.000 0.974 276 V HN 0.229 nan 8.190 nan 0.000 0.480 277 R N 4.862 125.425 120.500 0.106 0.000 2.062 277 R HA 0.085 5.031 4.340 1.011 0.000 0.226 277 R C 0.372 176.669 176.300 -0.005 0.000 1.125 277 R CA 1.159 57.305 56.100 0.076 0.000 0.966 277 R CB 0.002 30.418 30.300 0.193 0.000 0.861 277 R HN 0.516 nan 8.270 nan 0.000 0.433 278 F N 0.729 120.692 119.950 0.021 0.000 2.404 278 F HA 0.422 5.554 4.527 1.008 0.000 0.339 278 F C -0.067 175.744 175.800 0.018 0.000 1.105 278 F CA -0.516 57.504 58.000 0.033 0.000 1.087 278 F CB 1.985 41.025 39.000 0.067 0.000 1.143 278 F HN -0.022 nan 8.300 nan 0.000 0.491 279 S N 3.024 118.743 115.700 0.030 0.000 2.627 279 S HA 0.622 5.698 4.470 1.011 0.000 0.283 279 S C -0.996 173.532 174.600 -0.121 0.000 1.127 279 S CA -0.865 57.266 58.200 -0.116 0.000 0.863 279 S CB 1.865 64.694 63.200 -0.618 0.000 1.121 279 S HN 0.382 nan 8.310 nan 0.000 0.479 280 L N 2.396 123.624 121.223 0.009 0.000 2.275 280 L HA 0.618 5.565 4.340 1.011 0.000 0.288 280 L C -0.360 176.508 176.870 -0.004 0.000 1.046 280 L CA -0.814 54.061 54.840 0.058 0.000 0.805 280 L CB 1.333 43.453 42.059 0.100 0.000 1.193 280 L HN 0.541 nan 8.230 nan 0.000 0.426 281 V N 0.801 120.737 119.914 0.036 0.000 2.667 281 V HA 0.907 5.633 4.120 1.011 0.000 0.308 281 V C -0.110 176.022 176.094 0.062 0.000 1.048 281 V CA -0.378 61.984 62.300 0.105 0.000 0.928 281 V CB 1.697 33.645 31.823 0.207 0.000 1.004 281 V HN 0.827 nan 8.190 nan 0.000 0.444 282 S N 1.800 117.524 115.700 0.042 0.000 2.588 282 S HA 1.050 6.126 4.470 1.011 0.000 0.275 282 S C -0.180 174.351 174.600 -0.117 0.000 1.130 282 S CA -0.127 58.029 58.200 -0.072 0.000 0.855 282 S CB 1.590 64.707 63.200 -0.139 0.000 1.116 282 S HN 2.361 nan 8.310 nan 0.000 0.472 283 G N -0.150 108.486 108.800 -0.272 0.000 2.315 283 G HA2 0.400 4.967 3.960 1.011 0.000 0.294 283 G HA3 0.400 4.967 3.960 1.011 0.000 0.294 283 G C -1.599 173.087 174.900 -0.357 0.000 1.300 283 G CA -0.715 44.220 45.100 -0.275 0.000 0.843 283 G HN 0.644 nan 8.290 nan 0.000 0.527 284 W N 1.163 122.468 121.300 0.010 0.000 2.771 284 W HA 0.425 5.012 4.660 -0.122 0.000 0.412 284 W C 0.914 177.429 176.519 -0.006 0.000 0.965 284 W CA -0.121 57.219 57.345 -0.009 0.000 2.045 284 W CB 0.933 30.381 29.460 -0.021 0.000 1.176 284 W HN 0.827 nan 8.180 nan 0.000 0.634 285 G N 0.950 109.849 108.800 0.165 0.000 2.508 285 G HA2 0.187 4.754 3.960 1.011 0.000 0.278 285 G HA3 0.187 4.754 3.960 1.011 0.000 0.278 285 G C 0.008 174.954 174.900 0.077 0.000 1.389 285 G CA -0.482 44.685 45.100 0.112 0.000 1.050 285 G HN -0.020 nan 8.290 nan 0.000 0.522 286 Q N -0.661 119.171 119.800 0.053 0.000 2.330 286 Q HA 0.129 5.076 4.340 1.011 0.000 0.279 286 Q C 0.780 176.797 176.000 0.030 0.000 1.024 286 Q CA -0.034 55.791 55.803 0.036 0.000 0.900 286 Q CB 1.149 29.902 28.738 0.025 0.000 1.221 286 Q HN 0.338 nan 8.270 nan 0.000 0.396 287 L N 1.855 123.092 121.223 0.024 0.000 2.591 287 L HA 0.161 5.108 4.340 1.011 0.000 0.228 287 L C 0.139 177.015 176.870 0.011 0.000 1.133 287 L CA 0.118 54.968 54.840 0.017 0.000 0.880 287 L CB 0.218 42.286 42.059 0.014 0.000 1.033 287 L HN 0.313 nan 8.230 nan 0.000 0.450 288 L N -1.854 119.375 121.223 0.010 0.000 2.653 288 L HA 0.242 5.188 4.340 1.011 0.000 0.257 288 L C 0.514 177.386 176.870 0.004 0.000 0.969 288 L CA -0.569 54.274 54.840 0.005 0.000 0.869 288 L CB 1.665 43.725 42.059 0.002 0.000 1.439 288 L HN 0.029 nan 8.230 nan 0.000 0.414 289 D N 1.260 121.660 120.400 0.000 0.000 2.160 289 D HA -0.197 5.050 4.640 1.011 0.000 0.189 289 D C 1.655 177.954 176.300 -0.002 0.000 1.003 289 D CA 2.671 56.669 54.000 -0.003 0.000 0.846 289 D CB 0.358 41.152 40.800 -0.009 0.000 0.949 289 D HN 0.779 nan 8.370 nan 0.000 0.446 290 R N 0.065 120.564 120.500 -0.002 0.000 2.388 290 R HA 0.500 5.447 4.340 1.011 0.000 0.247 290 R C 1.154 177.454 176.300 0.001 0.000 0.931 290 R CA 0.702 56.801 56.100 -0.001 0.000 1.082 290 R CB -0.611 29.686 30.300 -0.004 0.000 1.135 290 R HN 0.320 nan 8.270 nan 0.000 0.525 291 G N -0.781 108.021 108.800 0.004 0.000 2.695 291 G HA2 0.533 5.100 3.960 1.011 0.000 0.213 291 G HA3 0.533 5.100 3.960 1.011 0.000 0.213 291 G C 0.045 174.951 174.900 0.009 0.000 1.406 291 G CA 0.095 45.198 45.100 0.005 0.000 1.049 291 G HN 0.756 nan 8.290 nan 0.000 0.573 292 A N 0.110 122.936 122.820 0.010 0.000 2.328 292 A HA 0.585 5.512 4.320 1.011 0.000 0.284 292 A C 0.906 178.504 177.584 0.023 0.000 1.160 292 A CA 0.225 52.269 52.037 0.013 0.000 0.818 292 A CB -0.237 18.770 19.000 0.011 0.000 1.087 292 A HN 1.259 nan 8.150 nan 0.000 0.504 293 T N 0.608 115.180 114.554 0.030 0.000 2.903 293 T HA 0.499 5.455 4.350 1.011 0.000 0.314 293 T C 0.549 175.288 174.700 0.065 0.000 1.078 293 T CA 0.001 62.133 62.100 0.052 0.000 1.114 293 T CB 0.649 69.549 68.868 0.053 0.000 0.987 293 T HN 1.376 nan 8.240 nan 0.000 0.548 294 A N 1.846 124.729 122.820 0.104 0.000 2.259 294 A HA 0.700 5.627 4.320 1.011 0.000 0.278 294 A C 1.024 178.712 177.584 0.173 0.000 1.107 294 A CA -0.845 51.261 52.037 0.115 0.000 0.828 294 A CB 0.275 19.334 19.000 0.098 0.000 1.111 294 A HN 0.971 nan 8.150 nan 0.000 0.498 295 L N -1.487 119.822 121.223 0.144 0.000 2.953 295 L HA 0.209 5.156 4.340 1.011 0.000 0.258 295 L C 0.191 177.128 176.870 0.112 0.000 1.100 295 L CA 0.289 55.190 54.840 0.101 0.000 0.971 295 L CB 0.217 42.288 42.059 0.020 0.000 1.474 295 L HN 0.758 nan 8.230 nan 0.000 0.540 296 E N 1.267 121.501 120.200 0.056 0.000 2.202 296 E HA 0.308 5.265 4.350 1.011 0.000 0.272 296 E C -0.979 175.576 176.600 -0.075 0.000 0.951 296 E CA -0.994 55.362 56.400 -0.074 0.000 0.813 296 E CB 2.714 32.304 29.700 -0.184 0.000 1.151 296 E HN -0.119 nan 8.360 nan 0.000 0.398 297 L N 3.046 124.152 121.223 -0.195 0.000 2.628 297 L HA 0.000 4.947 4.340 1.011 0.000 0.274 297 L C -0.727 175.949 176.870 -0.323 0.000 1.209 297 L CA 0.786 55.278 54.840 -0.580 0.000 0.930 297 L CB 0.036 41.765 42.059 -0.549 0.000 1.183 297 L HN 0.483 nan 8.230 nan 0.000 0.492 298 M N 5.878 125.263 119.600 -0.358 0.000 2.318 298 M HA 0.426 5.513 4.480 1.011 0.000 0.347 298 M C -0.468 175.728 176.300 -0.174 0.000 1.175 298 M CA -0.377 54.815 55.300 -0.180 0.000 1.075 298 M CB 1.301 33.833 32.600 -0.113 0.000 1.614 298 M HN 0.453 nan 8.290 nan 0.000 0.456 299 V N 4.657 124.509 119.914 -0.102 0.000 2.823 299 V HA 0.819 5.545 4.120 1.011 0.000 0.312 299 V C -1.812 174.280 176.094 -0.003 0.000 1.072 299 V CA -0.818 61.442 62.300 -0.067 0.000 0.937 299 V CB 2.690 34.459 31.823 -0.091 0.000 1.013 299 V HN 0.804 nan 8.190 nan 0.000 0.430 300 L N 4.868 126.114 121.223 0.039 0.000 2.493 300 L HA 0.644 5.590 4.340 1.011 0.000 0.265 300 L C -1.040 175.917 176.870 0.144 0.000 0.954 300 L CA -0.221 54.675 54.840 0.093 0.000 0.844 300 L CB 2.212 44.336 42.059 0.108 0.000 1.302 300 L HN 0.639 nan 8.230 nan 0.000 0.405 301 N N 3.141 121.968 118.700 0.211 0.000 2.437 301 N HA 0.488 5.835 4.740 1.011 0.000 0.243 301 N C -0.896 174.845 175.510 0.385 0.000 1.041 301 N CA -0.104 53.130 53.050 0.306 0.000 0.940 301 N CB 0.835 39.555 38.487 0.389 0.000 1.133 301 N HN 0.504 nan 8.380 nan 0.000 0.506 302 V N 1.961 121.981 119.914 0.178 0.000 2.732 302 V HA 0.793 5.520 4.120 1.011 0.000 0.310 302 V C -2.470 173.415 176.094 -0.347 0.000 1.053 302 V CA -2.463 59.844 62.300 0.011 0.000 0.957 302 V CB 1.823 33.700 31.823 0.090 0.000 1.018 302 V HN 0.391 nan 8.190 nan 0.000 0.452 303 P HA 0.437 nan 4.420 nan 0.000 0.284 303 P C -0.875 176.225 177.300 -0.334 0.000 1.253 303 P CA -0.404 62.229 63.100 -0.779 0.000 0.800 303 P CB 0.861 32.086 31.700 -0.792 0.000 0.961 304 R N 2.259 122.628 120.500 -0.218 0.000 2.457 304 R HA 0.585 5.532 4.340 1.011 0.000 0.284 304 R C -0.850 175.338 176.300 -0.187 0.000 1.024 304 R CA -0.577 55.448 56.100 -0.125 0.000 1.025 304 R CB 0.285 30.477 30.300 -0.179 0.000 1.063 304 R HN 0.349 nan 8.270 nan 0.000 0.493 305 L N 3.441 124.559 121.223 -0.174 0.000 2.362 305 L HA 0.448 5.395 4.340 1.011 0.000 0.271 305 L C -0.043 176.739 176.870 -0.147 0.000 1.002 305 L CA -0.443 54.269 54.840 -0.213 0.000 0.818 305 L CB 1.982 43.804 42.059 -0.396 0.000 1.298 305 L HN 0.617 nan 8.230 nan 0.000 0.420 306 M N 0.839 120.369 119.600 -0.116 0.000 2.243 306 M HA 0.083 5.170 4.480 1.011 0.000 0.341 306 M C 1.168 177.422 176.300 -0.078 0.000 1.130 306 M CA 0.056 55.308 55.300 -0.079 0.000 1.162 306 M CB 0.968 33.551 32.600 -0.028 0.000 1.497 306 M HN 0.716 nan 8.290 nan 0.000 0.456 307 T N 0.707 115.232 114.554 -0.048 0.000 2.881 307 T HA -0.148 4.809 4.350 1.011 0.000 0.270 307 T C 1.611 176.290 174.700 -0.034 0.000 1.068 307 T CA 1.406 63.485 62.100 -0.034 0.000 1.131 307 T CB -0.055 68.809 68.868 -0.006 0.000 0.871 307 T HN 0.618 nan 8.240 nan 0.000 0.479 308 Q N 0.639 120.421 119.800 -0.030 0.000 2.020 308 Q HA -0.140 4.807 4.340 1.011 0.000 0.202 308 Q C 2.192 178.172 176.000 -0.033 0.000 0.982 308 Q CA 1.376 57.165 55.803 -0.022 0.000 0.838 308 Q CB -0.148 28.579 28.738 -0.017 0.000 0.899 308 Q HN 0.474 nan 8.270 nan 0.000 0.423 309 D N 0.178 120.544 120.400 -0.056 0.000 2.116 309 D HA -0.204 5.042 4.640 1.011 0.000 0.193 309 D C 1.987 178.223 176.300 -0.107 0.000 0.998 309 D CA 1.001 54.954 54.000 -0.078 0.000 0.836 309 D CB -0.513 40.220 40.800 -0.111 0.000 0.951 309 D HN 0.281 nan 8.370 nan 0.000 0.449 310 c N 0.633 119.136 118.600 -0.161 0.000 2.413 310 c HA -0.137 5.040 4.570 1.011 0.000 0.277 310 c C 2.965 177.050 174.090 -0.009 0.000 1.228 310 c CA 0.508 56.733 56.329 -0.172 0.000 1.731 310 c CB -1.236 41.183 42.510 -0.152 0.000 2.042 310 c HN 0.310 nan 8.230 nan 0.000 0.468 311 L N 0.389 121.611 121.223 -0.002 0.000 2.131 311 L HA -0.160 4.787 4.340 1.011 0.000 0.210 311 L C 2.651 179.537 176.870 0.027 0.000 1.092 311 L CA 1.723 56.580 54.840 0.027 0.000 0.759 311 L CB -0.696 41.377 42.059 0.024 0.000 0.903 311 L HN 0.432 nan 8.230 nan 0.000 0.435 312 Q N 0.043 119.854 119.800 0.018 0.000 2.187 312 Q HA -0.155 4.791 4.340 1.011 0.000 0.199 312 Q C 2.010 178.034 176.000 0.039 0.000 0.957 312 Q CA 1.361 57.177 55.803 0.022 0.000 0.857 312 Q CB 0.131 28.876 28.738 0.012 0.000 0.929 312 Q HN 0.498 nan 8.270 nan 0.000 0.453 313 Q N -0.684 119.163 119.800 0.078 0.000 2.408 313 Q HA 0.204 5.150 4.340 1.011 0.000 0.205 313 Q C -0.213 175.847 176.000 0.100 0.000 0.919 313 Q CA 0.111 55.994 55.803 0.132 0.000 0.932 313 Q CB 0.849 29.748 28.738 0.269 0.000 1.058 313 Q HN 0.076 nan 8.270 nan 0.000 0.517 314 S N 1.378 117.115 115.700 0.062 0.000 2.525 314 S HA 0.309 5.385 4.470 1.011 0.000 0.278 314 S C -0.058 174.446 174.600 -0.160 0.000 1.234 314 S CA -0.708 57.431 58.200 -0.102 0.000 1.058 314 S CB 1.076 64.240 63.200 -0.059 0.000 0.983 314 S HN 0.186 nan 8.310 nan 0.000 0.495 315 R N 1.616 121.934 120.500 -0.303 0.000 2.623 315 R HA 0.299 5.246 4.340 1.011 0.000 0.271 315 R C 0.624 176.888 176.300 -0.059 0.000 1.043 315 R CA -0.132 55.874 56.100 -0.156 0.000 1.083 315 R CB -0.121 30.114 30.300 -0.110 0.000 0.974 315 R HN 0.652 nan 8.270 nan 0.000 0.436 316 K N 1.703 122.116 120.400 0.023 0.000 2.202 316 K HA 0.439 5.366 4.320 1.011 0.000 0.264 316 K C -0.159 176.508 176.600 0.112 0.000 1.010 316 K CA -0.463 55.865 56.287 0.068 0.000 0.940 316 K CB 0.946 33.475 32.500 0.048 0.000 0.983 316 K HN 0.433 nan 8.250 nan 0.000 0.475 317 V N 0.351 120.340 119.914 0.125 0.000 2.808 317 V HA 0.579 5.306 4.120 1.011 0.000 0.308 317 V C 0.748 176.886 176.094 0.074 0.000 1.099 317 V CA -1.174 61.195 62.300 0.116 0.000 0.920 317 V CB 1.949 33.865 31.823 0.156 0.000 1.014 317 V HN 1.184 nan 8.190 nan 0.000 0.425 318 G N 1.449 110.279 108.800 0.049 0.000 2.195 318 G HA2 0.412 4.978 3.960 1.011 0.000 0.264 318 G HA3 0.412 4.978 3.960 1.011 0.000 0.264 318 G C 0.677 175.590 174.900 0.022 0.000 1.148 318 G CA 1.314 46.432 45.100 0.030 0.000 1.023 318 G HN 1.866 nan 8.290 nan 0.000 0.429 319 D N 0.218 120.629 120.400 0.018 0.000 2.981 319 D HA -0.217 5.029 4.640 1.011 0.000 0.203 319 D C 1.076 177.370 176.300 -0.009 0.000 1.049 319 D CA 1.366 55.365 54.000 -0.002 0.000 1.003 319 D CB -2.176 nan 40.800 nan 0.000 1.085 319 D HN 1.730 nan 8.370 nan 0.000 0.432 320 S N 0.203 115.922 115.700 0.033 0.000 2.549 320 S HA 0.529 5.606 4.470 1.011 0.000 0.286 320 S C -1.778 172.832 174.600 0.017 0.000 1.314 320 S CA -0.428 57.806 58.200 0.057 0.000 1.062 320 S CB 1.074 64.386 63.200 0.187 0.000 0.865 320 S HN 0.587 nan 8.310 nan 0.000 0.498 321 P HA 0.252 nan 4.420 nan 0.000 0.272 321 P C -0.492 176.829 177.300 0.034 0.000 1.230 321 P CA -0.591 62.398 63.100 -0.185 0.000 0.788 321 P CB 0.327 31.656 31.700 -0.618 0.000 0.949 322 N N 1.415 120.137 118.700 0.036 0.000 2.483 322 N HA 0.055 5.401 4.740 1.011 0.000 0.264 322 N C -0.140 175.499 175.510 0.215 0.000 1.197 322 N CA 0.036 53.155 53.050 0.115 0.000 0.927 322 N CB -0.008 38.520 38.487 0.068 0.000 1.065 322 N HN 0.238 nan 8.380 nan 0.000 0.461 323 I N 2.216 122.935 120.570 0.248 0.000 2.471 323 I HA -0.008 4.769 4.170 1.011 0.000 0.294 323 I C 1.579 177.786 176.117 0.150 0.000 1.123 323 I CA -0.051 61.393 61.300 0.239 0.000 1.336 323 I CB -1.623 36.467 38.000 0.150 0.000 1.430 323 I HN 0.453 nan 8.210 nan 0.000 0.533 324 T N 2.959 117.607 114.554 0.157 0.000 2.867 324 T HA 0.231 5.188 4.350 1.011 0.000 0.286 324 T C 1.191 175.910 174.700 0.031 0.000 1.022 324 T CA -0.585 61.575 62.100 0.101 0.000 0.933 324 T CB 1.221 70.177 68.868 0.147 0.000 1.280 324 T HN 0.625 nan 8.240 nan 0.000 0.566 325 E N -0.219 119.912 120.200 -0.115 0.000 2.511 325 E HA -0.093 4.863 4.350 1.011 0.000 0.196 325 E C 0.064 176.430 176.600 -0.389 0.000 1.066 325 E CA 0.667 56.901 56.400 -0.278 0.000 0.871 325 E CB -0.402 29.068 29.700 -0.383 0.000 0.863 325 E HN 0.820 nan 8.360 nan 0.000 0.520 326 Y N 0.648 120.973 120.300 0.042 0.000 2.607 326 Y HA 0.421 5.577 4.550 1.010 0.000 0.266 326 Y C 0.709 176.706 175.900 0.161 0.000 1.178 326 Y CA -0.097 58.055 58.100 0.087 0.000 1.226 326 Y CB 0.270 38.722 38.460 -0.013 0.000 1.144 326 Y HN -0.081 nan 8.280 nan 0.000 0.528 327 M N -0.093 119.645 119.600 0.230 0.000 2.575 327 M HA 0.526 5.613 4.480 1.011 0.000 0.284 327 M C -1.243 175.210 176.300 0.254 0.000 1.253 327 M CA -0.951 54.468 55.300 0.198 0.000 0.861 327 M CB 3.207 35.922 32.600 0.191 0.000 1.733 327 M HN 0.043 nan 8.290 nan 0.000 0.462 328 F N -1.323 118.641 119.950 0.024 0.000 2.715 328 F HA 0.894 6.027 4.527 1.011 0.000 0.318 328 F C -1.717 174.079 175.800 -0.007 0.000 1.141 328 F CA -1.023 56.951 58.000 -0.044 0.000 0.950 328 F CB 1.045 39.980 39.000 -0.107 0.000 1.374 328 F HN 0.557 nan 8.300 nan 0.000 0.477 329 c N 1.649 120.295 118.600 0.076 0.000 2.529 329 c HA 1.019 6.196 4.570 1.011 0.000 0.329 329 c C -0.140 173.995 174.090 0.075 0.000 1.194 329 c CA 0.033 56.347 56.329 -0.024 0.000 1.779 329 c CB 0.913 43.329 42.510 -0.157 0.000 2.322 329 c HN 1.133 nan 8.230 nan 0.000 0.500 330 A N 1.358 124.270 122.820 0.153 0.000 2.612 330 A HA 0.977 5.903 4.320 1.011 0.000 0.293 330 A C -0.382 177.319 177.584 0.195 0.000 1.075 330 A CA 0.361 52.435 52.037 0.063 0.000 0.680 330 A CB 1.112 20.171 19.000 0.098 0.000 1.279 330 A HN 2.452 nan 8.150 nan 0.000 0.411 331 G N -0.910 107.929 108.800 0.066 0.000 2.316 331 G HA2 0.416 4.983 3.960 1.011 0.000 0.349 331 G HA3 0.416 4.983 3.960 1.011 0.000 0.349 331 G C -1.591 173.331 174.900 0.037 0.000 1.274 331 G CA -0.497 44.699 45.100 0.160 0.000 1.018 331 G HN 1.355 nan 8.290 nan 0.000 0.486 332 Y N -0.048 120.371 120.300 0.199 0.000 2.485 332 Y HA 0.582 5.738 4.550 1.009 0.000 0.345 332 Y C 1.331 177.071 175.900 -0.267 0.000 0.998 332 Y CA 0.040 58.179 58.100 0.065 0.000 1.059 332 Y CB 2.550 41.041 38.460 0.051 0.000 1.234 332 Y HN 0.783 nan 8.280 nan 0.000 0.461 333 S N -1.686 113.831 115.700 -0.305 0.000 2.557 333 S HA -0.027 5.050 4.470 1.011 0.000 0.223 333 S C 0.463 174.961 174.600 -0.169 0.000 0.969 333 S CA 0.083 57.983 58.200 -0.499 0.000 0.927 333 S CB -0.268 62.440 63.200 -0.820 0.000 0.806 333 S HN 0.754 nan 8.310 nan 0.000 0.489 334 D N 1.118 121.500 120.400 -0.031 0.000 2.328 334 D HA 0.223 5.470 4.640 1.011 0.000 0.226 334 D C 1.341 177.634 176.300 -0.012 0.000 1.066 334 D CA 0.503 54.499 54.000 -0.007 0.000 0.861 334 D CB -0.695 40.122 40.800 0.028 0.000 0.912 334 D HN 0.517 nan 8.370 nan 0.000 0.521 335 G N 0.061 108.851 108.800 -0.016 0.000 2.136 335 G HA2 -0.326 4.241 3.960 1.011 0.000 0.242 335 G HA3 -0.326 4.241 3.960 1.011 0.000 0.242 335 G C 0.986 175.877 174.900 -0.015 0.000 0.989 335 G CA 0.722 45.815 45.100 -0.012 0.000 0.682 335 G HN 0.599 nan 8.290 nan 0.000 0.522 336 S N -1.507 114.176 115.700 -0.028 0.000 2.499 336 S HA 0.429 5.506 4.470 1.011 0.000 0.225 336 S C 0.690 175.253 174.600 -0.063 0.000 1.050 336 S CA 0.751 58.913 58.200 -0.063 0.000 0.928 336 S CB 0.713 63.839 63.200 -0.123 0.000 0.803 336 S HN 0.487 nan 8.310 nan 0.000 0.506 337 K N 0.852 121.233 120.400 -0.032 0.000 2.553 337 K HA 0.590 5.517 4.320 1.011 0.000 0.250 337 K C -2.035 174.649 176.600 0.140 0.000 0.953 337 K CA -0.398 55.895 56.287 0.011 0.000 0.800 337 K CB 2.034 34.459 32.500 -0.124 0.000 1.243 337 K HN 0.070 nan 8.250 nan 0.000 0.435 338 D N 0.280 120.753 120.400 0.123 0.000 2.692 338 D HA 0.221 5.468 4.640 1.011 0.000 0.290 338 D C -1.013 175.360 176.300 0.122 0.000 1.281 338 D CA -0.215 53.869 54.000 0.140 0.000 0.804 338 D CB 1.890 42.736 40.800 0.077 0.000 1.331 338 D HN 0.443 nan 8.370 nan 0.000 0.432 339 S N -0.594 115.178 115.700 0.120 0.000 2.707 339 S HA 0.774 5.851 4.470 1.011 0.000 0.276 339 S C 0.032 174.649 174.600 0.028 0.000 1.179 339 S CA -0.454 57.798 58.200 0.088 0.000 0.992 339 S CB 1.529 64.803 63.200 0.125 0.000 1.030 339 S HN 0.647 nan 8.310 nan 0.000 0.554 340 c N -0.472 118.145 118.600 0.028 0.000 3.321 340 c HA 0.722 5.899 4.570 1.011 0.000 0.363 340 c C -0.344 173.763 174.090 0.028 0.000 1.705 340 c CA -0.533 55.807 56.329 0.019 0.000 1.298 340 c CB 1.217 43.741 42.510 0.023 0.000 2.086 340 c HN 0.958 nan 8.230 nan 0.000 0.438 341 K N 0.403 120.820 120.400 0.028 0.000 2.382 341 K HA 0.452 5.379 4.320 1.011 0.000 0.275 341 K C 1.103 177.736 176.600 0.055 0.000 1.009 341 K CA 0.894 57.206 56.287 0.042 0.000 0.970 341 K CB 0.427 32.945 32.500 0.029 0.000 0.934 341 K HN 1.945 nan 8.250 nan 0.000 0.479 342 G N 1.552 110.392 108.800 0.067 0.000 2.245 342 G HA2 -0.295 4.272 3.960 1.011 0.000 0.264 342 G HA3 -0.295 4.272 3.960 1.011 0.000 0.264 342 G C 0.691 175.651 174.900 0.101 0.000 0.985 342 G CA 0.549 45.693 45.100 0.073 0.000 0.625 342 G HN 0.712 nan 8.290 nan 0.000 0.536 343 D N 0.917 121.372 120.400 0.093 0.000 2.317 343 D HA 0.141 5.388 4.640 1.011 0.000 0.211 343 D C 1.570 177.932 176.300 0.104 0.000 0.966 343 D CA 0.840 54.899 54.000 0.098 0.000 0.876 343 D CB -0.074 40.775 40.800 0.081 0.000 0.927 343 D HN 0.394 nan 8.370 nan 0.000 0.519 344 S N -0.914 114.847 115.700 0.101 0.000 2.554 344 S HA 0.267 5.344 4.470 1.011 0.000 0.290 344 S C 1.547 176.182 174.600 0.058 0.000 1.309 344 S CA 0.959 59.224 58.200 0.108 0.000 1.047 344 S CB 0.841 64.121 63.200 0.133 0.000 0.828 344 S HN 0.489 nan 8.310 nan 0.000 0.509 345 G N 1.760 110.602 108.800 0.071 0.000 2.234 345 G HA2 -0.158 4.408 3.960 1.011 0.000 0.235 345 G HA3 -0.158 4.408 3.960 1.011 0.000 0.235 345 G C 0.374 175.354 174.900 0.134 0.000 0.997 345 G CA 0.074 45.210 45.100 0.060 0.000 0.623 345 G HN 1.103 nan 8.290 nan 0.000 0.514 346 G N -0.001 108.891 108.800 0.152 0.000 2.583 346 G HA2 0.732 5.299 3.960 1.011 0.000 0.280 346 G HA3 0.732 5.299 3.960 1.011 0.000 0.280 346 G C -3.032 171.999 174.900 0.218 0.000 1.376 346 G CA -0.960 44.249 45.100 0.183 0.000 1.043 346 G HN 0.252 nan 8.290 nan 0.000 0.538 347 P HA 0.246 nan 4.420 nan 0.000 0.296 347 P C -1.160 176.311 177.300 0.284 0.000 1.301 347 P CA -0.409 62.846 63.100 0.257 0.000 0.862 347 P CB 1.483 33.344 31.700 0.268 0.000 1.046 348 H N 2.408 121.580 119.070 0.170 0.000 2.511 348 H HA 0.725 5.888 4.556 1.011 0.000 0.328 348 H C -1.674 173.747 175.328 0.155 0.000 1.044 348 H CA -0.725 55.386 56.048 0.105 0.000 1.212 348 H CB 0.856 30.581 29.762 -0.062 0.000 1.428 348 H HN 0.415 nan 8.280 nan 0.000 0.483 349 A N 4.368 127.258 122.820 0.117 0.000 2.356 349 A HA 0.523 5.450 4.320 1.011 0.000 0.310 349 A C -0.664 177.150 177.584 0.384 0.000 1.075 349 A CA -0.706 51.498 52.037 0.277 0.000 0.746 349 A CB 1.205 20.370 19.000 0.275 0.000 1.221 349 A HN 0.681 nan 8.150 nan 0.000 0.443 350 T N 1.949 116.720 114.554 0.360 0.000 2.779 350 T HA 0.362 5.319 4.350 1.011 0.000 0.280 350 T C -0.443 174.312 174.700 0.092 0.000 0.987 350 T CA -0.057 62.173 62.100 0.218 0.000 0.966 350 T CB 0.490 69.454 68.868 0.161 0.000 0.933 350 T HN 0.673 nan 8.240 nan 0.000 0.442 351 H N 2.707 121.518 119.070 -0.431 0.000 2.562 351 H HA 0.426 5.591 4.556 1.016 0.000 0.314 351 H C -1.498 173.683 175.328 -0.245 0.000 1.079 351 H CA -0.643 54.846 56.048 -0.931 0.000 1.349 351 H CB 0.505 29.438 29.762 -1.382 0.000 1.432 351 H HN 0.640 nan 8.280 nan 0.000 0.479 352 Y N 4.366 124.589 120.300 -0.128 0.000 2.433 352 Y HA 0.184 5.340 4.550 1.010 0.000 0.337 352 Y C -0.154 175.704 175.900 -0.071 0.000 1.026 352 Y CA -1.136 56.894 58.100 -0.117 0.000 1.037 352 Y CB 0.940 39.432 38.460 0.055 0.000 1.245 352 Y HN 0.736 nan 8.280 nan 0.000 0.443 353 R N 4.447 124.548 120.500 -0.664 0.000 1.946 353 R HA -0.246 4.700 4.340 1.011 0.000 0.197 353 R C 0.981 177.176 176.300 -0.174 0.000 0.624 353 R CA 1.420 57.272 56.100 -0.414 0.000 0.407 353 R CB -1.648 28.475 30.300 -0.295 0.000 1.447 353 R HN 1.246 nan 8.270 nan 0.000 0.555 354 G N -0.894 107.758 108.800 -0.247 0.000 2.175 354 G HA2 -0.291 4.276 3.960 1.011 0.000 0.244 354 G HA3 -0.291 4.276 3.960 1.011 0.000 0.244 354 G C 0.136 175.154 174.900 0.196 0.000 0.982 354 G CA 0.390 45.530 45.100 0.066 0.000 0.641 354 G HN 0.505 nan 8.290 nan 0.000 0.527 355 T N -0.916 113.735 114.554 0.161 0.000 2.903 355 T HA 0.603 5.559 4.350 1.011 0.000 0.299 355 T C -1.153 173.509 174.700 -0.063 0.000 1.093 355 T CA -0.496 61.656 62.100 0.086 0.000 1.002 355 T CB 1.956 70.827 68.868 0.005 0.000 1.127 355 T HN 0.316 nan 8.240 nan 0.000 0.488 356 W N 0.896 122.023 121.300 -0.288 0.000 2.719 356 W HA 0.733 6.011 4.660 1.030 0.000 0.352 356 W C -1.289 174.901 176.519 -0.550 0.000 1.085 356 W CA -0.456 56.762 57.345 -0.211 0.000 1.187 356 W CB 1.275 30.511 29.460 -0.375 0.000 1.417 356 W HN 0.562 nan 8.180 nan 0.000 0.557 357 Y N 1.990 122.359 120.300 0.116 0.000 2.441 357 Y HA 0.315 5.472 4.550 1.012 0.000 0.334 357 Y C -0.473 175.461 175.900 0.057 0.000 1.061 357 Y CA -1.242 56.898 58.100 0.066 0.000 1.032 357 Y CB 1.219 39.771 38.460 0.152 0.000 1.266 357 Y HN 0.078 nan 8.280 nan 0.000 0.441 358 L N 3.025 124.328 121.223 0.134 0.000 2.559 358 L HA 0.143 5.090 4.340 1.011 0.000 0.274 358 L C 0.972 177.970 176.870 0.213 0.000 1.205 358 L CA 1.256 56.191 54.840 0.158 0.000 0.907 358 L CB 0.350 42.486 42.059 0.129 0.000 1.153 358 L HN 0.934 nan 8.230 nan 0.000 0.490 359 T N 0.418 115.125 114.554 0.256 0.000 2.958 359 T HA 0.556 5.513 4.350 1.011 0.000 0.256 359 T C 0.524 175.353 174.700 0.215 0.000 0.983 359 T CA 0.200 62.400 62.100 0.167 0.000 0.924 359 T CB 0.323 69.240 68.868 0.083 0.000 1.136 359 T HN 0.764 nan 8.240 nan 0.000 0.506 360 G N 0.435 109.421 108.800 0.309 0.000 2.660 360 G HA2 0.666 5.232 3.960 1.011 0.000 0.290 360 G HA3 0.666 5.232 3.960 1.011 0.000 0.290 360 G C -2.064 173.022 174.900 0.310 0.000 1.432 360 G CA -0.964 44.335 45.100 0.332 0.000 0.807 360 G HN 0.312 nan 8.290 nan 0.000 0.485 361 I N 0.390 121.132 120.570 0.288 0.000 2.545 361 I HA 0.330 5.107 4.170 1.011 0.000 0.292 361 I C 0.120 176.406 176.117 0.283 0.000 1.040 361 I CA -1.140 60.319 61.300 0.265 0.000 1.068 361 I CB 2.361 40.455 38.000 0.157 0.000 1.251 361 I HN 0.183 nan 8.210 nan 0.000 0.424 362 V N 4.688 124.760 119.914 0.264 0.000 2.599 362 V HA 0.021 4.747 4.120 1.011 0.000 0.300 362 V C 0.710 176.802 176.094 -0.003 0.000 1.034 362 V CA 0.896 63.237 62.300 0.068 0.000 1.115 362 V CB 1.072 32.964 31.823 0.115 0.000 0.934 362 V HN 0.982 nan 8.190 nan 0.000 0.485 363 S N 4.331 119.935 115.700 -0.160 0.000 3.730 363 S HA 0.372 5.448 4.470 1.011 0.000 0.218 363 S C -0.224 174.417 174.600 0.068 0.000 1.053 363 S CA 0.191 58.426 58.200 0.057 0.000 0.878 363 S CB 0.530 63.779 63.200 0.082 0.000 1.064 363 S HN 0.894 nan 8.310 nan 0.000 0.583 364 W N 0.273 121.417 121.300 -0.261 0.000 2.803 364 W HA 0.601 5.867 4.660 1.010 0.000 0.424 364 W C -1.040 175.355 176.519 -0.207 0.000 1.092 364 W CA -0.401 56.804 57.345 -0.233 0.000 1.184 364 W CB 0.414 29.749 29.460 -0.209 0.000 1.470 364 W HN 0.776 nan 8.180 nan 0.000 0.598 365 G N 0.984 109.798 108.800 0.024 0.000 2.476 365 G HA2 0.274 4.841 3.960 1.011 0.000 0.309 365 G HA3 0.274 4.841 3.960 1.011 0.000 0.309 365 G C -1.791 173.152 174.900 0.072 0.000 1.575 365 G CA -0.807 44.238 45.100 -0.092 0.000 0.913 365 G HN 0.333 nan 8.290 nan 0.000 0.623 366 Q N 1.521 121.286 119.800 -0.059 0.000 2.441 366 Q HA 0.468 5.415 4.340 1.011 0.000 0.234 366 Q C 1.130 177.047 176.000 -0.138 0.000 1.078 366 Q CA 0.785 56.508 55.803 -0.134 0.000 0.907 366 Q CB 1.034 29.462 28.738 -0.517 0.000 1.269 366 Q HN 1.677 nan 8.270 nan 0.000 0.502 367 G N 1.960 110.718 108.800 -0.069 0.000 2.578 367 G HA2 -0.292 4.274 3.960 1.011 0.000 0.275 367 G HA3 -0.292 4.274 3.960 1.011 0.000 0.275 367 G C -0.464 174.409 174.900 -0.046 0.000 1.271 367 G CA -0.078 44.989 45.100 -0.054 0.000 0.941 367 G HN 0.665 nan 8.290 nan 0.000 0.564 368 c N -0.702 117.878 118.600 -0.033 0.000 2.551 368 c HA 0.843 6.020 4.570 1.011 0.000 0.332 368 c C 1.058 175.142 174.090 -0.011 0.000 1.139 368 c CA 0.719 57.036 56.329 -0.020 0.000 1.328 368 c CB 0.435 42.941 42.510 -0.007 0.000 1.903 368 c HN 2.698 nan 8.230 nan 0.000 0.459 369 A N 2.189 125.008 122.820 -0.001 0.000 2.952 369 A HA -0.159 4.768 4.320 1.011 0.000 0.252 369 A C 0.376 177.956 177.584 -0.006 0.000 1.323 369 A CA 1.212 53.253 52.037 0.006 0.000 0.957 369 A CB -2.467 16.537 19.000 0.006 0.000 1.130 369 A HN 0.970 nan 8.150 nan 0.000 0.799 370 T N 0.807 115.353 114.554 -0.013 0.000 2.867 370 T HA 0.347 5.303 4.350 1.011 0.000 0.297 370 T C 0.658 175.377 174.700 0.032 0.000 0.989 370 T CA 0.477 62.576 62.100 -0.002 0.000 1.159 370 T CB 0.967 69.805 68.868 -0.049 0.000 0.928 370 T HN 0.736 nan 8.240 nan 0.000 0.538 371 V N 4.076 124.009 119.914 0.031 0.000 2.540 371 V HA 0.375 5.101 4.120 1.011 0.000 0.297 371 V C 1.486 177.604 176.094 0.040 0.000 1.024 371 V CA 1.636 63.943 62.300 0.011 0.000 1.105 371 V CB 0.356 32.182 31.823 0.005 0.000 0.938 371 V HN 1.256 nan 8.190 nan 0.000 0.482 372 G N 3.906 112.654 108.800 -0.086 0.000 2.176 372 G HA2 -0.159 4.408 3.960 1.011 0.000 0.232 372 G HA3 -0.159 4.408 3.960 1.011 0.000 0.232 372 G C 0.064 174.689 174.900 -0.458 0.000 0.986 372 G CA 0.009 44.986 45.100 -0.206 0.000 0.643 372 G HN 0.751 nan 8.290 nan 0.000 0.522 373 H N -1.369 117.535 119.070 -0.277 0.000 2.946 373 H HA 0.674 5.837 4.556 1.011 0.000 0.365 373 H C -0.897 174.156 175.328 -0.457 0.000 1.197 373 H CA -0.631 55.268 56.048 -0.248 0.000 1.131 373 H CB 1.713 31.419 29.762 -0.093 0.000 1.849 373 H HN 0.067 nan 8.280 nan 0.000 0.555 374 F N -0.639 119.344 119.950 0.055 0.000 2.575 374 F HA 0.411 5.544 4.527 1.009 0.000 0.330 374 F C 1.181 176.921 175.800 -0.099 0.000 1.056 374 F CA -0.886 57.112 58.000 -0.003 0.000 0.964 374 F CB 1.133 40.115 39.000 -0.030 0.000 1.258 374 F HN 0.574 nan 8.300 nan 0.000 0.484 375 G N 0.822 109.689 108.800 0.113 0.000 2.340 375 G HA2 0.402 4.969 3.960 1.011 0.000 0.245 375 G HA3 0.402 4.969 3.960 1.011 0.000 0.245 375 G C -0.903 173.794 174.900 -0.338 0.000 1.294 375 G CA -0.303 44.706 45.100 -0.151 0.000 0.896 375 G HN 0.433 nan 8.290 nan 0.000 0.522 376 V N 3.042 122.478 119.914 -0.798 0.000 2.427 376 V HA 0.449 5.176 4.120 1.011 0.000 0.286 376 V C -0.637 174.804 176.094 -1.090 0.000 1.034 376 V CA -0.629 61.127 62.300 -0.906 0.000 0.893 376 V CB 0.781 31.688 31.823 -1.528 0.000 0.982 376 V HN 0.619 nan 8.190 nan 0.000 0.452 377 Y N 0.772 120.656 120.300 -0.693 0.000 2.598 377 Y HA 0.542 5.695 4.550 1.005 0.000 0.340 377 Y C 0.788 176.476 175.900 -0.353 0.000 1.038 377 Y CA -1.026 56.719 58.100 -0.591 0.000 1.100 377 Y CB 1.623 39.429 38.460 -1.090 0.000 1.281 377 Y HN 0.535 nan 8.280 nan 0.000 0.488 378 T N 2.103 116.672 114.554 0.024 0.000 2.832 378 T HA 0.233 5.190 4.350 1.011 0.000 0.296 378 T C 0.088 174.952 174.700 0.272 0.000 0.968 378 T CA -0.676 61.511 62.100 0.145 0.000 1.107 378 T CB 0.251 69.172 68.868 0.088 0.000 0.916 378 T HN 0.353 nan 8.240 nan 0.000 0.517 379 R N 3.167 123.908 120.500 0.401 0.000 2.272 379 R HA 0.208 5.155 4.340 1.011 0.000 0.334 379 R C 0.798 177.338 176.300 0.401 0.000 1.117 379 R CA -0.200 56.164 56.100 0.440 0.000 0.966 379 R CB -0.033 30.464 30.300 0.328 0.000 1.049 379 R HN 0.511 nan 8.270 nan 0.000 0.477 380 V N 2.610 122.722 119.914 0.331 0.000 2.759 380 V HA -0.213 4.514 4.120 1.011 0.000 0.256 380 V C 2.098 178.378 176.094 0.310 0.000 1.080 380 V CA 2.058 64.563 62.300 0.342 0.000 1.101 380 V CB -0.057 31.914 31.823 0.247 0.000 0.698 380 V HN 0.836 nan 8.190 nan 0.000 0.477 381 S N -0.417 115.392 115.700 0.182 0.000 2.423 381 S HA -0.201 4.876 4.470 1.011 0.000 0.231 381 S C 1.763 176.421 174.600 0.097 0.000 1.014 381 S CA 0.731 58.991 58.200 0.100 0.000 0.965 381 S CB -0.309 62.887 63.200 -0.005 0.000 0.785 381 S HN 0.598 nan 8.310 nan 0.000 0.495 382 Q N 0.115 119.965 119.800 0.084 0.000 2.364 382 Q HA 0.027 4.973 4.340 1.011 0.000 0.207 382 Q C 0.453 176.407 176.000 -0.076 0.000 0.970 382 Q CA 1.014 56.792 55.803 -0.043 0.000 0.888 382 Q CB -0.302 28.351 28.738 -0.141 0.000 0.951 382 Q HN 0.874 nan 8.270 nan 0.000 0.469 383 Y N -1.298 119.176 120.300 0.290 0.000 2.557 383 Y HA 0.250 5.408 4.550 1.013 0.000 0.247 383 Y C 1.688 177.797 175.900 0.348 0.000 1.164 383 Y CA -0.400 57.909 58.100 0.349 0.000 1.218 383 Y CB 0.201 38.761 38.460 0.166 0.000 1.210 383 Y HN -0.050 nan 8.280 nan 0.000 0.529 384 I N 0.238 121.010 120.570 0.337 0.000 2.226 384 I HA -0.272 4.504 4.170 1.011 0.000 0.245 384 I C 1.900 178.148 176.117 0.218 0.000 1.100 384 I CA 1.713 63.161 61.300 0.247 0.000 1.374 384 I CB -0.118 37.984 38.000 0.169 0.000 1.057 384 I HN 0.145 nan 8.210 nan 0.000 0.413 385 E N -0.706 119.625 120.200 0.217 0.000 2.285 385 E HA -0.210 4.747 4.350 1.011 0.000 0.194 385 E C 1.420 178.156 176.600 0.227 0.000 0.997 385 E CA 0.626 57.123 56.400 0.163 0.000 0.845 385 E CB -0.614 29.153 29.700 0.112 0.000 0.782 385 E HN 0.706 nan 8.360 nan 0.000 0.491 386 W N 1.330 122.724 121.300 0.155 0.000 2.355 386 W HA -0.058 5.207 4.660 1.009 0.000 0.309 386 W C 1.867 178.436 176.519 0.084 0.000 1.206 386 W CA 1.399 58.856 57.345 0.186 0.000 1.284 386 W CB -0.422 29.289 29.460 0.418 0.000 1.145 386 W HN 0.172 nan 8.180 nan 0.000 0.502 387 L N 0.038 121.431 121.223 0.283 0.000 2.042 387 L HA -0.277 4.670 4.340 1.011 0.000 0.210 387 L C 2.542 179.286 176.870 -0.209 0.000 1.076 387 L CA 1.721 56.547 54.840 -0.023 0.000 0.749 387 L CB -0.984 41.131 42.059 0.094 0.000 0.893 387 L HN 0.085 nan 8.230 nan 0.000 0.432 388 Q N -0.132 119.613 119.800 -0.093 0.000 2.137 388 Q HA -0.151 4.795 4.340 1.011 0.000 0.198 388 Q C 2.668 178.567 176.000 -0.168 0.000 0.960 388 Q CA 1.691 57.413 55.803 -0.134 0.000 0.847 388 Q CB -0.105 28.607 28.738 -0.044 0.000 0.915 388 Q HN 0.496 nan 8.270 nan 0.000 0.448 389 K N 0.873 121.191 120.400 -0.135 0.000 2.152 389 K HA -0.131 4.796 4.320 1.011 0.000 0.206 389 K C 1.683 178.146 176.600 -0.230 0.000 1.048 389 K CA 1.392 57.594 56.287 -0.142 0.000 0.933 389 K CB -0.930 31.511 32.500 -0.098 0.000 0.721 389 K HN 0.207 nan 8.250 nan 0.000 0.447 390 L N -0.503 120.490 121.223 -0.382 0.000 2.095 390 L HA -0.003 4.944 4.340 1.011 0.000 0.204 390 L C 2.973 179.549 176.870 -0.491 0.000 1.080 390 L CA 1.103 55.663 54.840 -0.467 0.000 0.759 390 L CB -0.341 41.297 42.059 -0.702 0.000 0.914 390 L HN 0.343 nan 8.230 nan 0.000 0.439 391 M N -0.914 118.276 119.600 -0.683 0.000 2.279 391 M HA -0.180 4.906 4.480 1.011 0.000 0.264 391 M C 2.217 178.424 176.300 -0.155 0.000 1.062 391 M CA 1.557 56.409 55.300 -0.747 0.000 1.099 391 M CB -0.325 31.729 32.600 -0.911 0.000 1.394 391 M HN 0.160 nan 8.290 nan 0.000 0.426 392 R N 0.006 120.428 120.500 -0.129 0.000 2.210 392 R HA 0.034 4.981 4.340 1.011 0.000 0.203 392 R C 1.314 177.611 176.300 -0.004 0.000 1.010 392 R CA 0.534 56.615 56.100 -0.033 0.000 1.008 392 R CB 0.285 30.559 30.300 -0.044 0.000 0.923 392 R HN 0.390 nan 8.270 nan 0.000 0.469 393 S N -0.125 115.561 115.700 -0.025 0.000 2.666 393 S HA 0.391 5.468 4.470 1.011 0.000 0.279 393 S C 0.004 174.622 174.600 0.030 0.000 1.149 393 S CA -0.682 57.513 58.200 -0.008 0.000 1.020 393 S CB 1.139 64.314 63.200 -0.040 0.000 1.127 393 S HN 0.184 nan 8.310 nan 0.000 0.537 394 E N 0.446 120.658 120.200 0.018 0.000 2.229 394 E HA 0.540 5.496 4.350 1.011 0.000 0.283 394 E C -2.733 173.884 176.600 0.028 0.000 1.030 394 E CA -2.379 54.036 56.400 0.026 0.000 0.836 394 E CB -1.043 nan 29.700 nan 0.000 1.068 394 E HN 0.654 nan 8.360 nan 0.000 0.401 395 P HA 0.144 nan 4.420 nan 0.000 0.264 395 P C -0.434 176.870 177.300 0.005 0.000 1.183 395 P CA 0.217 63.334 63.100 0.028 0.000 0.763 395 P CB 0.478 32.182 31.700 0.007 0.000 0.807 396 R N 3.001 123.500 120.500 -0.002 0.000 2.828 396 R HA 0.590 5.537 4.340 1.011 0.000 0.264 396 R C -2.207 174.074 176.300 -0.031 0.000 1.022 396 R CA -1.755 54.335 56.100 -0.016 0.000 1.021 396 R CB 0.634 30.923 30.300 -0.017 0.000 1.163 396 R HN 0.353 nan 8.270 nan 0.000 0.494 397 P HA 0.414 nan 4.420 nan 0.000 0.278 397 P C -0.731 176.527 177.300 -0.070 0.000 1.258 397 P CA -0.301 62.770 63.100 -0.048 0.000 0.811 397 P CB 1.059 32.735 31.700 -0.039 0.000 1.063 398 G N -1.020 107.724 108.800 -0.094 0.000 2.617 398 G HA2 0.000 4.567 3.960 1.011 0.000 0.686 398 G HA3 0.000 4.567 3.960 1.011 0.000 0.686 398 G C 0.206 174.989 174.900 -0.194 0.000 1.214 398 G CA -0.425 44.588 45.100 -0.145 0.000 0.796 398 G HN 0.295 nan 8.290 nan 0.000 0.654 399 V N 0.861 120.582 119.914 -0.321 0.000 2.341 399 V HA 0.283 5.010 4.120 1.011 0.000 0.240 399 V C 1.583 177.383 176.094 -0.490 0.000 1.035 399 V CA 1.641 63.699 62.300 -0.404 0.000 1.033 399 V CB -0.554 30.944 31.823 -0.541 0.000 0.678 399 V HN 0.928 nan 8.190 nan 0.000 0.464 400 L N 1.422 122.204 121.223 -0.735 0.000 2.290 400 L HA 0.547 5.494 4.340 1.011 0.000 0.284 400 L C -0.675 176.053 176.870 -0.238 0.000 1.078 400 L CA 0.079 54.619 54.840 -0.500 0.000 0.815 400 L CB 1.009 42.747 42.059 -0.534 0.000 1.162 400 L HN 0.235 nan 8.230 nan 0.000 0.435 401 L N 5.537 126.687 121.223 -0.121 0.000 2.356 401 L HA 0.548 5.494 4.340 1.011 0.000 0.277 401 L C -0.493 176.398 176.870 0.035 0.000 0.996 401 L CA -0.317 54.495 54.840 -0.046 0.000 0.822 401 L CB 1.452 43.487 42.059 -0.040 0.000 1.256 401 L HN 0.564 nan 8.230 nan 0.000 0.413 402 R N 4.257 124.794 120.500 0.062 0.000 2.235 402 R HA 0.661 5.608 4.340 1.011 0.000 0.338 402 R C -0.582 175.811 176.300 0.155 0.000 1.087 402 R CA -0.286 55.891 56.100 0.127 0.000 0.948 402 R CB 0.866 31.230 30.300 0.107 0.000 1.099 402 R HN 0.722 nan 8.270 nan 0.000 0.483 403 A N 5.290 128.267 122.820 0.261 0.000 2.305 403 A HA 0.529 5.456 4.320 1.011 0.000 0.322 403 A C -2.308 175.537 177.584 0.435 0.000 1.187 403 A CA -2.069 50.133 52.037 0.275 0.000 0.825 403 A CB 0.667 19.778 19.000 0.184 0.000 1.164 403 A HN 0.377 nan 8.150 nan 0.000 0.498 404 P HA 0.238 nan 4.420 nan 0.000 0.266 404 P C -0.995 176.585 177.300 0.468 0.000 1.195 404 P CA 0.629 63.901 63.100 0.286 0.000 0.768 404 P CB 0.111 31.913 31.700 0.170 0.000 0.838 405 F N 4.046 124.047 119.950 0.086 0.000 2.574 405 F HA 0.519 5.654 4.527 1.013 0.000 0.313 405 F C -2.475 173.267 175.800 -0.097 0.000 1.130 405 F CA -2.395 55.569 58.000 -0.059 0.000 0.936 405 F CB 1.134 39.868 39.000 -0.444 0.000 1.219 405 F HN 0.252 nan 8.300 nan 0.000 0.445 406 P HA 0.000 nan 4.420 nan 0.000 0.216 406 P CA 0.000 62.332 63.100 -1.279 0.000 0.800 406 P CB 0.000 31.215 31.700 -0.808 0.000 0.726