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 3kqg_1_C DATA FIRST_RESID 167 DATA SEQUENCE LNTKIRALQG SLENMSKLLK RQNDILQVVS QGWKYFKGNF YYFSLIPKTW DATA SEQUENCE YSAEQFcVSR NSHLTSVTSE SEQEFLYKTA GGLIYWIGLT KAGMEGDWSW DATA SEQUENCE VDDTPFNKVQ SARFWIPGEP NNAGNNEHcG NIKAPSLQAW NDAPcDKTFL DATA SEQUENCE FIcKRPYVP 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 167 L HA 0.000 nan 4.340 nan 0.000 0.249 167 L C 0.000 176.870 176.870 -0.001 0.000 1.165 167 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 167 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 168 N N -0.444 118.255 118.700 -0.001 0.000 2.325 168 N HA -0.023 4.717 4.740 0.000 0.000 0.182 168 N C 1.498 177.008 175.510 -0.001 0.000 1.088 168 N CA 1.273 54.322 53.050 -0.001 0.000 0.879 168 N CB 0.126 38.613 38.487 -0.001 0.000 0.983 168 N HN 0.585 nan 8.380 nan 0.000 0.471 169 T N -2.297 112.257 114.554 -0.001 0.000 2.946 169 T HA -0.090 4.260 4.350 0.000 0.000 0.271 169 T C 1.759 176.458 174.700 -0.001 0.000 1.104 169 T CA 1.056 63.156 62.100 -0.001 0.000 1.114 169 T CB -0.120 68.748 68.868 -0.001 0.000 0.867 169 T HN 0.093 nan 8.240 nan 0.000 0.513 170 K N 0.100 120.499 120.400 -0.001 0.000 2.001 170 K HA 0.085 4.405 4.320 0.000 0.000 0.208 170 K C 2.229 178.828 176.600 -0.001 0.000 1.048 170 K CA 1.118 57.404 56.287 -0.001 0.000 0.932 170 K CB -0.186 32.314 32.500 -0.001 0.000 0.715 170 K HN 0.220 nan 8.250 nan 0.000 0.437 171 I N 1.665 122.234 120.570 -0.001 0.000 2.163 171 I HA -0.294 3.876 4.170 0.000 0.000 0.243 171 I C 2.099 178.215 176.117 -0.001 0.000 1.085 171 I CA 1.565 62.864 61.300 -0.001 0.000 1.347 171 I CB -0.798 37.201 38.000 -0.001 0.000 1.044 171 I HN 0.229 nan 8.210 nan 0.000 0.408 172 R N 0.753 121.252 120.500 -0.001 0.000 2.103 172 R HA -0.173 4.167 4.340 0.000 0.000 0.242 172 R C 2.305 178.604 176.300 -0.001 0.000 1.142 172 R CA 1.726 57.825 56.100 -0.001 0.000 0.960 172 R CB -0.573 29.726 30.300 -0.001 0.000 0.858 172 R HN 0.381 nan 8.270 nan 0.000 0.439 173 A N 1.187 124.006 122.820 -0.001 0.000 1.929 173 A HA -0.041 4.279 4.320 0.000 0.000 0.216 173 A C 2.191 179.775 177.584 -0.001 0.000 1.176 173 A CA 0.855 52.891 52.037 -0.001 0.000 0.628 173 A CB -0.389 18.611 19.000 -0.001 0.000 0.816 173 A HN 0.143 nan 8.150 nan 0.000 0.444 174 L N -0.784 120.438 121.223 -0.001 0.000 1.970 174 L HA -0.296 4.044 4.340 0.000 0.000 0.212 174 L C 2.884 179.753 176.870 -0.002 0.000 1.071 174 L CA 1.914 56.753 54.840 -0.002 0.000 0.751 174 L CB -0.816 41.242 42.059 -0.002 0.000 0.889 174 L HN 0.438 nan 8.230 nan 0.000 0.432 175 Q N -0.282 119.517 119.800 -0.002 0.000 2.173 175 Q HA -0.227 4.113 4.340 0.000 0.000 0.208 175 Q C 2.218 178.216 176.000 -0.002 0.000 0.989 175 Q CA 1.640 57.442 55.803 -0.002 0.000 0.872 175 Q CB -0.529 28.208 28.738 -0.002 0.000 0.909 175 Q HN 0.670 nan 8.270 nan 0.000 0.420 176 G N -0.196 108.603 108.800 -0.002 0.000 2.404 176 G HA2 -0.233 3.727 3.960 0.000 0.000 0.215 176 G HA3 -0.233 3.727 3.960 0.000 0.000 0.215 176 G C 1.464 176.363 174.900 -0.002 0.000 1.174 176 G CA 0.892 45.992 45.100 -0.002 0.000 0.780 176 G HN 0.280 nan 8.290 nan 0.000 0.537 177 S N 0.541 116.240 115.700 -0.002 0.000 2.356 177 S HA -0.111 4.359 4.470 0.000 0.000 0.223 177 S C 2.163 176.762 174.600 -0.002 0.000 1.032 177 S CA 1.132 59.331 58.200 -0.002 0.000 1.005 177 S CB -0.371 62.828 63.200 -0.002 0.000 0.867 177 S HN 0.249 nan 8.310 nan 0.000 0.449 178 L N 2.142 123.364 121.223 -0.002 0.000 2.079 178 L HA -0.113 4.227 4.340 0.000 0.000 0.210 178 L C 1.971 178.840 176.870 -0.002 0.000 1.081 178 L CA 1.795 56.634 54.840 -0.002 0.000 0.752 178 L CB -0.727 41.331 42.059 -0.002 0.000 0.896 178 L HN 0.262 nan 8.230 nan 0.000 0.433 179 E N -0.759 119.440 120.200 -0.002 0.000 2.106 179 E HA -0.176 4.174 4.350 0.000 0.000 0.192 179 E C 1.835 178.435 176.600 -0.001 0.000 0.984 179 E CA 1.186 57.586 56.400 -0.001 0.000 0.806 179 E CB -0.109 29.590 29.700 -0.001 0.000 0.750 179 E HN 0.549 nan 8.360 nan 0.000 0.458 180 N N 0.439 119.138 118.700 -0.001 0.000 2.188 180 N HA -0.087 4.653 4.740 0.000 0.000 0.184 180 N C 1.670 177.179 175.510 -0.001 0.000 1.018 180 N CA 0.960 54.010 53.050 -0.000 0.000 0.858 180 N CB -0.089 38.397 38.487 -0.001 0.000 0.989 180 N HN 0.114 nan 8.380 nan 0.000 0.426 181 M N 0.034 119.633 119.600 -0.002 0.000 2.080 181 M HA -0.168 4.312 4.480 0.000 0.000 0.260 181 M C 2.234 178.533 176.300 -0.002 0.000 1.068 181 M CA 1.315 56.613 55.300 -0.003 0.000 1.109 181 M CB -0.312 32.286 32.600 -0.003 0.000 1.342 181 M HN 0.205 nan 8.290 nan 0.000 0.405 182 S N 0.330 116.029 115.700 -0.001 0.000 2.370 182 S HA -0.176 4.294 4.470 0.000 0.000 0.226 182 S C 1.794 176.396 174.600 0.003 0.000 1.033 182 S CA 1.443 59.643 58.200 -0.000 0.000 1.011 182 S CB -0.131 63.069 63.200 -0.000 0.000 0.852 182 S HN 0.410 nan 8.310 nan 0.000 0.457 183 K N 0.352 120.754 120.400 0.004 0.000 2.057 183 K HA 0.028 4.348 4.320 0.000 0.000 0.206 183 K C 2.136 178.743 176.600 0.012 0.000 1.050 183 K CA 1.477 57.769 56.287 0.009 0.000 0.935 183 K CB -0.348 32.157 32.500 0.008 0.000 0.715 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 L N 0.588 121.813 121.223 0.004 0.000 2.093 184 L HA -0.158 4.182 4.340 0.000 0.000 0.208 184 L C 2.382 179.247 176.870 -0.010 0.000 1.085 184 L CA 0.370 55.209 54.840 -0.002 0.000 0.755 184 L CB -0.422 41.633 42.059 -0.006 0.000 0.904 184 L HN 0.142 nan 8.230 nan 0.000 0.435 185 L N 0.445 121.664 121.223 -0.008 0.000 2.083 185 L HA -0.197 4.143 4.340 0.000 0.000 0.209 185 L C 2.485 179.349 176.870 -0.010 0.000 1.083 185 L CA 1.799 56.632 54.840 -0.012 0.000 0.752 185 L CB -0.581 41.473 42.059 -0.008 0.000 0.899 185 L HN 0.062 nan 8.230 nan 0.000 0.433 186 K N -0.011 120.391 120.400 0.003 0.000 2.057 186 K HA -0.183 4.137 4.320 0.000 0.000 0.207 186 K C 2.396 179.013 176.600 0.028 0.000 1.049 186 K CA 1.669 57.967 56.287 0.018 0.000 0.931 186 K CB -0.333 32.184 32.500 0.029 0.000 0.714 186 K HN 0.357 nan 8.250 nan 0.000 0.440 187 R N 0.261 120.777 120.500 0.026 0.000 2.062 187 R HA -0.114 4.226 4.340 0.000 0.000 0.231 187 R C 2.259 178.482 176.300 -0.128 0.000 1.136 187 R CA 1.819 57.923 56.100 0.008 0.000 0.948 187 R CB -0.195 30.119 30.300 0.024 0.000 0.845 187 R HN 0.320 nan 8.270 nan 0.000 0.430 188 Q N 0.074 119.811 119.800 -0.106 0.000 2.112 188 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 188 Q C 1.925 177.857 176.000 -0.114 0.000 0.987 188 Q CA 1.938 57.664 55.803 -0.127 0.000 0.858 188 Q CB -0.342 28.350 28.738 -0.076 0.000 0.905 188 Q HN 0.370 nan 8.270 nan 0.000 0.420 189 N N 0.845 119.504 118.700 -0.068 0.000 2.084 189 N HA -0.179 4.561 4.740 0.000 0.000 0.190 189 N C 1.190 176.664 175.510 -0.060 0.000 1.030 189 N CA 1.691 54.711 53.050 -0.050 0.000 0.849 189 N CB -0.089 38.383 38.487 -0.024 0.000 1.012 189 N HN 0.123 nan 8.380 nan 0.000 0.423 190 D N -0.077 120.291 120.400 -0.053 0.000 2.144 190 D HA -0.081 4.559 4.640 0.000 0.000 0.199 190 D C 1.943 178.183 176.300 -0.101 0.000 0.984 190 D CA 0.827 54.813 54.000 -0.023 0.000 0.834 190 D CB -0.179 40.698 40.800 0.128 0.000 0.955 190 D HN 0.441 nan 8.370 nan 0.000 0.465 191 I N 0.185 120.610 120.570 -0.241 0.000 2.353 191 I HA -0.195 3.975 4.170 0.000 0.000 0.248 191 I C 2.275 178.332 176.117 -0.101 0.000 1.119 191 I CA 0.353 61.513 61.300 -0.234 0.000 1.417 191 I CB -0.100 37.544 38.000 -0.593 0.000 1.078 191 I HN 0.005 nan 8.210 nan 0.000 0.421 192 L N 0.739 121.899 121.223 -0.104 0.000 2.046 192 L HA -0.204 4.136 4.340 0.000 0.000 0.208 192 L C 2.541 179.382 176.870 -0.048 0.000 1.077 192 L CA 1.849 56.658 54.840 -0.053 0.000 0.747 192 L CB -0.748 41.283 42.059 -0.047 0.000 0.896 192 L HN 0.208 nan 8.230 nan 0.000 0.432 193 Q N -0.918 118.838 119.800 -0.073 0.000 2.170 193 Q HA -0.103 4.237 4.340 0.000 0.000 0.203 193 Q C 2.278 178.201 176.000 -0.128 0.000 0.976 193 Q CA 1.635 57.390 55.803 -0.081 0.000 0.858 193 Q CB -0.444 28.245 28.738 -0.082 0.000 0.907 193 Q HN 0.487 nan 8.270 nan 0.000 0.433 194 V N -0.135 119.653 119.914 -0.209 0.000 2.379 194 V HA -0.122 3.998 4.120 0.000 0.000 0.243 194 V C 2.391 178.422 176.094 -0.105 0.000 1.035 194 V CA 0.849 62.927 62.300 -0.370 0.000 1.035 194 V CB -0.427 30.807 31.823 -0.981 0.000 0.673 194 V HN 0.042 nan 8.190 nan 0.000 0.457 195 V N 0.063 119.994 119.914 0.028 0.000 2.469 195 V HA -0.242 3.878 4.120 0.000 0.000 0.251 195 V C 2.521 178.692 176.094 0.129 0.000 1.064 195 V CA 2.231 64.632 62.300 0.169 0.000 1.066 195 V CB -0.593 31.334 31.823 0.172 0.000 0.667 195 V HN 0.540 nan 8.190 nan 0.000 0.461 196 S N -0.739 114.997 115.700 0.060 0.000 2.469 196 S HA -0.165 4.305 4.470 0.000 0.000 0.238 196 S C 1.498 176.146 174.600 0.080 0.000 0.998 196 S CA 0.962 59.193 58.200 0.053 0.000 0.957 196 S CB -0.231 62.978 63.200 0.016 0.000 0.764 196 S HN 0.719 nan 8.310 nan 0.000 0.514 197 Q N -0.315 119.553 119.800 0.114 0.000 2.201 197 Q HA 0.350 4.690 4.340 0.000 0.000 0.236 197 Q C 0.947 177.153 176.000 0.344 0.000 0.857 197 Q CA 0.095 56.000 55.803 0.170 0.000 1.025 197 Q CB 0.780 29.572 28.738 0.091 0.000 1.124 197 Q HN 0.475 nan 8.270 nan 0.000 0.473 198 G N 0.149 109.129 108.800 0.301 0.000 2.141 198 G HA2 -0.228 3.732 3.960 0.000 0.000 0.242 198 G HA3 -0.228 3.732 3.960 0.000 0.000 0.242 198 G C -0.507 174.606 174.900 0.355 0.000 0.982 198 G CA -0.359 44.914 45.100 0.287 0.000 0.662 198 G HN 0.278 nan 8.290 nan 0.000 0.527 199 W N 0.700 122.129 121.300 0.215 0.000 2.415 199 W HA 0.762 5.422 4.660 0.000 0.000 0.355 199 W C 0.664 177.373 176.519 0.317 0.000 1.161 199 W CA -0.757 56.772 57.345 0.307 0.000 1.315 199 W CB 0.826 30.427 29.460 0.234 0.000 1.261 199 W HN -0.140 nan 8.180 nan 0.000 0.636 200 K N 0.972 121.768 120.400 0.659 0.000 2.211 200 K HA 0.478 4.798 4.320 0.000 0.000 0.237 200 K C -1.639 175.460 176.600 0.831 0.000 1.002 200 K CA -1.099 55.558 56.287 0.617 0.000 0.885 200 K CB 1.789 34.632 32.500 0.572 0.000 1.136 200 K HN 0.539 nan 8.250 nan 0.000 0.448 201 Y N 0.195 120.802 120.300 0.512 0.000 2.470 201 Y HA 0.533 5.083 4.550 0.000 0.000 0.341 201 Y C -2.024 173.959 175.900 0.138 0.000 1.021 201 Y CA -1.274 57.050 58.100 0.373 0.000 1.025 201 Y CB 1.412 40.032 38.460 0.267 0.000 1.266 201 Y HN 0.537 nan 8.280 nan 0.000 0.448 202 F N 6.394 125.672 119.950 -1.120 0.000 2.651 202 F HA 0.387 4.914 4.527 0.000 0.000 0.329 202 F C -0.782 174.459 175.800 -0.932 0.000 1.186 202 F CA -1.131 56.194 58.000 -1.125 0.000 1.046 202 F CB 1.247 39.240 39.000 -1.677 0.000 1.296 202 F HN 0.633 nan 8.300 nan 0.000 0.497 203 K N 5.074 124.654 120.400 -1.366 0.000 4.075 203 K HA -0.169 4.151 4.320 0.000 0.000 0.278 203 K C 0.883 177.190 176.600 -0.488 0.000 0.862 203 K CA 1.089 56.860 56.287 -0.860 0.000 0.762 203 K CB -1.430 30.485 32.500 -0.976 0.000 1.660 203 K HN 1.453 nan 8.250 nan 0.000 0.437 204 G N -0.330 108.241 108.800 -0.382 0.000 2.176 204 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 204 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 204 G C -0.179 174.619 174.900 -0.170 0.000 0.979 204 G CA 0.246 45.290 45.100 -0.093 0.000 0.641 204 G HN 0.501 nan 8.290 nan 0.000 0.530 205 N N -0.525 117.934 118.700 -0.402 0.000 2.240 205 N HA 0.667 5.407 4.740 0.000 0.000 0.302 205 N C -1.284 174.017 175.510 -0.348 0.000 1.106 205 N CA -0.438 52.399 53.050 -0.355 0.000 0.778 205 N CB 1.339 39.617 38.487 -0.350 0.000 1.431 205 N HN -0.029 nan 8.380 nan 0.000 0.479 206 F N 1.454 121.429 119.950 0.040 0.000 2.420 206 F HA 0.436 4.963 4.527 0.000 0.000 0.342 206 F C -0.168 175.777 175.800 0.242 0.000 1.113 206 F CA -0.411 57.775 58.000 0.309 0.000 1.059 206 F CB 0.620 39.815 39.000 0.324 0.000 1.128 206 F HN 0.293 nan 8.300 nan 0.000 0.475 207 Y N 1.965 122.742 120.300 0.795 0.000 2.409 207 Y HA 0.418 4.968 4.550 0.000 0.000 0.343 207 Y C -1.034 175.048 175.900 0.303 0.000 0.973 207 Y CA -1.236 57.181 58.100 0.529 0.000 1.064 207 Y CB 1.704 40.486 38.460 0.536 0.000 1.207 207 Y HN 0.505 nan 8.280 nan 0.000 0.452 208 Y N 3.420 123.573 120.300 -0.245 0.000 2.328 208 Y HA 0.538 5.088 4.550 0.000 0.000 0.336 208 Y C -1.693 173.993 175.900 -0.357 0.000 0.960 208 Y CA -1.772 55.933 58.100 -0.658 0.000 1.134 208 Y CB 0.597 38.162 38.460 -1.492 0.000 1.166 208 Y HN 0.533 nan 8.280 nan 0.000 0.464 209 F N 5.401 124.840 119.950 -0.851 0.000 2.334 209 F HA 0.290 4.817 4.527 0.000 0.000 0.367 209 F C 0.815 176.070 175.800 -0.909 0.000 1.115 209 F CA -0.793 56.791 58.000 -0.694 0.000 1.116 209 F CB 0.913 39.584 39.000 -0.547 0.000 1.230 209 F HN 0.574 nan 8.300 nan 0.000 0.484 210 S N 3.527 118.782 115.700 -0.742 0.000 2.587 210 S HA 0.225 4.695 4.470 0.000 0.000 0.260 210 S C 0.630 174.985 174.600 -0.409 0.000 1.353 210 S CA -0.438 57.281 58.200 -0.801 0.000 0.995 210 S CB 0.846 63.150 63.200 -1.493 0.000 0.912 210 S HN 0.706 nan 8.310 nan 0.000 0.568 211 L N 0.133 121.185 121.223 -0.284 0.000 2.672 211 L HA 0.526 4.866 4.340 0.000 0.000 0.236 211 L C 0.556 177.354 176.870 -0.120 0.000 1.092 211 L CA 0.092 54.842 54.840 -0.150 0.000 0.887 211 L CB 0.116 42.132 42.059 -0.071 0.000 1.168 211 L HN 0.632 nan 8.230 nan 0.000 0.502 212 I N 1.091 121.577 120.570 -0.139 0.000 2.509 212 I HA 0.443 4.613 4.170 0.000 0.000 0.293 212 I C -2.548 173.563 176.117 -0.010 0.000 1.020 212 I CA -2.237 59.028 61.300 -0.058 0.000 1.088 212 I CB 2.895 40.886 38.000 -0.014 0.000 1.267 212 I HN -0.229 nan 8.210 nan 0.000 0.430 213 P HA 0.416 nan 4.420 nan 0.000 0.277 213 P C -1.648 175.777 177.300 0.208 0.000 1.240 213 P CA -0.447 62.725 63.100 0.121 0.000 0.798 213 P CB 0.848 32.561 31.700 0.021 0.000 0.979 214 K N -0.529 120.075 120.400 0.339 0.000 2.522 214 K HA 0.480 4.800 4.320 0.000 0.000 0.275 214 K C -0.226 176.582 176.600 0.347 0.000 1.006 214 K CA -0.772 55.658 56.287 0.238 0.000 0.890 214 K CB 1.489 34.035 32.500 0.077 0.000 1.475 214 K HN 0.452 nan 8.250 nan 0.000 0.441 215 T N -2.489 112.200 114.554 0.225 0.000 2.813 215 T HA 0.018 4.368 4.350 0.000 0.000 0.297 215 T C 0.940 175.659 174.700 0.032 0.000 1.036 215 T CA -0.355 61.907 62.100 0.270 0.000 1.044 215 T CB 0.481 69.462 68.868 0.188 0.000 0.993 215 T HN 0.778 nan 8.240 nan 0.000 0.535 216 W N 0.631 121.633 121.300 -0.496 0.000 2.318 216 W HA -0.219 4.441 4.660 0.000 0.000 0.313 216 W C 2.135 178.442 176.519 -0.353 0.000 1.221 216 W CA 1.465 58.254 57.345 -0.927 0.000 1.266 216 W CB -0.543 28.226 29.460 -1.152 0.000 1.150 216 W HN 0.845 nan 8.180 nan 0.000 0.496 217 Y N 0.743 121.077 120.300 0.056 0.000 2.242 217 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 217 Y C 2.588 178.400 175.900 -0.147 0.000 1.137 217 Y CA 2.270 60.375 58.100 0.008 0.000 1.181 217 Y CB -0.815 37.739 38.460 0.157 0.000 0.989 217 Y HN -0.158 nan 8.280 nan 0.000 0.527 218 S N 0.184 115.773 115.700 -0.186 0.000 2.383 218 S HA -0.165 4.305 4.470 0.000 0.000 0.227 218 S C 2.268 176.630 174.600 -0.398 0.000 1.026 218 S CA 0.921 58.970 58.200 -0.251 0.000 0.981 218 S CB -0.702 62.458 63.200 -0.067 0.000 0.818 218 S HN 0.619 nan 8.310 nan 0.000 0.472 219 A N 1.676 124.166 122.820 -0.550 0.000 1.877 219 A HA -0.164 4.156 4.320 0.000 0.000 0.216 219 A C 2.043 179.158 177.584 -0.782 0.000 1.186 219 A CA 1.983 53.394 52.037 -1.042 0.000 0.620 219 A CB -0.749 17.623 19.000 -1.048 0.000 0.822 219 A HN 0.476 nan 8.150 nan 0.000 0.443 220 E N 0.051 119.804 120.200 -0.745 0.000 2.058 220 E HA -0.255 4.095 4.350 0.000 0.000 0.194 220 E C 2.108 178.444 176.600 -0.439 0.000 0.997 220 E CA 2.103 58.140 56.400 -0.606 0.000 0.801 220 E CB -0.474 28.781 29.700 -0.742 0.000 0.746 220 E HN 0.680 nan 8.360 nan 0.000 0.450 221 Q N -1.183 118.281 119.800 -0.559 0.000 2.135 221 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 221 Q C 2.047 177.906 176.000 -0.234 0.000 0.981 221 Q CA 1.669 57.217 55.803 -0.425 0.000 0.856 221 Q CB -0.308 28.126 28.738 -0.506 0.000 0.902 221 Q HN 0.429 nan 8.270 nan 0.000 0.425 222 F N -0.027 119.714 119.950 -0.349 0.000 2.075 222 F HA -0.288 4.239 4.527 0.000 0.000 0.297 222 F C 2.258 177.965 175.800 -0.155 0.000 1.113 222 F CA 1.391 59.259 58.000 -0.220 0.000 1.218 222 F CB -0.469 38.390 39.000 -0.234 0.000 0.984 222 F HN 0.100 nan 8.300 nan 0.000 0.472 223 c N -0.115 118.516 118.600 0.051 0.000 2.398 223 c HA -0.199 4.371 4.570 0.000 0.000 0.276 223 c C 2.839 176.842 174.090 -0.144 0.000 1.222 223 c CA 1.220 57.573 56.329 0.039 0.000 1.746 223 c CB -1.274 41.261 42.510 0.041 0.000 2.039 223 c HN 0.456 nan 8.230 nan 0.000 0.470 224 V N 1.793 121.572 119.914 -0.225 0.000 2.332 224 V HA -0.203 3.917 4.120 0.000 0.000 0.248 224 V C 2.578 178.534 176.094 -0.229 0.000 1.055 224 V CA 2.495 64.637 62.300 -0.264 0.000 1.038 224 V CB -0.903 30.785 31.823 -0.225 0.000 0.651 224 V HN 0.790 nan 8.190 nan 0.000 0.450 225 S N 0.190 115.732 115.700 -0.264 0.000 2.469 225 S HA -0.121 4.349 4.470 0.000 0.000 0.238 225 S C 1.547 175.976 174.600 -0.285 0.000 0.998 225 S CA 0.742 58.779 58.200 -0.272 0.000 0.957 225 S CB -0.256 62.755 63.200 -0.314 0.000 0.764 225 S HN 0.543 nan 8.310 nan 0.000 0.514 226 R N 1.415 121.742 120.500 -0.287 0.000 2.609 226 R HA 0.280 4.620 4.340 0.000 0.000 0.326 226 R C 0.082 176.326 176.300 -0.093 0.000 1.090 226 R CA 0.157 56.155 56.100 -0.170 0.000 1.072 226 R CB -1.178 29.079 30.300 -0.071 0.000 1.330 226 R HN 0.505 nan 8.270 nan 0.000 0.572 227 N N 0.921 119.542 118.700 -0.133 0.000 2.735 227 N HA -0.204 4.536 4.740 0.000 0.000 0.248 227 N C -0.862 174.597 175.510 -0.085 0.000 1.083 227 N CA 0.971 53.949 53.050 -0.120 0.000 0.703 227 N CB -0.771 37.646 38.487 -0.117 0.000 1.005 227 N HN 0.525 nan 8.380 nan 0.000 0.550 228 S N -2.071 113.562 115.700 -0.112 0.000 2.843 228 S HA 0.677 5.147 4.470 0.000 0.000 0.301 228 S C -1.020 173.413 174.600 -0.279 0.000 1.206 228 S CA -0.910 57.261 58.200 -0.047 0.000 0.875 228 S CB 2.204 65.536 63.200 0.219 0.000 1.248 228 S HN 0.217 nan 8.310 nan 0.000 0.555 229 H N -0.549 118.571 119.070 0.084 0.000 2.980 229 H HA 0.458 5.014 4.556 0.000 0.000 0.367 229 H C -0.799 174.561 175.328 0.054 0.000 1.206 229 H CA -0.691 55.382 56.048 0.042 0.000 1.126 229 H CB 1.337 31.131 29.762 0.053 0.000 1.838 229 H HN 0.564 nan 8.280 nan 0.000 0.552 230 L N 1.525 122.825 121.223 0.130 0.000 2.559 230 L HA -0.068 4.272 4.340 0.000 0.000 0.282 230 L C 1.249 178.218 176.870 0.165 0.000 1.232 230 L CA 0.656 55.555 54.840 0.099 0.000 0.885 230 L CB 0.088 42.106 42.059 -0.068 0.000 1.131 230 L HN 0.516 nan 8.230 nan 0.000 0.498 231 T N 2.630 117.269 114.554 0.141 0.000 2.928 231 T HA 0.129 4.479 4.350 0.000 0.000 0.305 231 T C 0.450 175.125 174.700 -0.043 0.000 1.035 231 T CA -0.556 61.597 62.100 0.088 0.000 1.145 231 T CB 0.322 69.284 68.868 0.157 0.000 0.963 231 T HN 0.761 nan 8.240 nan 0.000 0.545 232 S N 3.285 118.819 115.700 -0.277 0.000 2.693 232 S HA 0.693 5.163 4.470 0.000 0.000 0.276 232 S C -0.543 173.547 174.600 -0.850 0.000 1.192 232 S CA -0.887 56.674 58.200 -1.065 0.000 0.994 232 S CB 1.382 63.952 63.200 -1.050 0.000 1.012 232 S HN 0.564 nan 8.310 nan 0.000 0.550 233 V N 1.464 120.663 119.914 -1.191 0.000 2.443 233 V HA 0.509 4.629 4.120 0.000 0.000 0.293 233 V C 0.760 176.818 176.094 -0.060 0.000 1.021 233 V CA -0.201 61.943 62.300 -0.259 0.000 0.848 233 V CB 1.060 33.013 31.823 0.218 0.000 0.998 233 V HN 1.184 nan 8.190 nan 0.000 0.424 234 T N -0.982 113.575 114.554 0.005 0.000 3.040 234 T HA 0.345 4.695 4.350 0.000 0.000 0.266 234 T C 0.406 175.192 174.700 0.144 0.000 1.005 234 T CA 0.418 62.562 62.100 0.073 0.000 0.906 234 T CB 0.244 69.120 68.868 0.013 0.000 1.082 234 T HN 0.908 nan 8.240 nan 0.000 0.531 235 S N -0.503 115.295 115.700 0.164 0.000 2.587 235 S HA 0.440 4.910 4.470 0.000 0.000 0.269 235 S C 0.371 175.068 174.600 0.162 0.000 1.154 235 S CA -0.553 57.755 58.200 0.181 0.000 0.824 235 S CB 1.747 65.024 63.200 0.129 0.000 1.118 235 S HN 0.098 nan 8.310 nan 0.000 0.462 236 E N 1.229 121.563 120.200 0.224 0.000 2.106 236 E HA -0.124 4.226 4.350 0.000 0.000 0.192 236 E C 1.887 178.516 176.600 0.047 0.000 0.984 236 E CA 1.848 58.353 56.400 0.176 0.000 0.806 236 E CB -0.234 29.607 29.700 0.236 0.000 0.750 236 E HN 0.732 nan 8.360 nan 0.000 0.458 237 S N 0.120 115.881 115.700 0.101 0.000 2.382 237 S HA -0.228 4.242 4.470 0.000 0.000 0.228 237 S C 2.067 176.695 174.600 0.047 0.000 1.027 237 S CA 1.297 59.574 58.200 0.129 0.000 0.991 237 S CB -0.313 63.038 63.200 0.252 0.000 0.823 237 S HN 0.393 nan 8.310 nan 0.000 0.469 238 E N 0.981 121.235 120.200 0.090 0.000 2.072 238 E HA -0.243 4.107 4.350 0.000 0.000 0.191 238 E C 2.304 178.838 176.600 -0.110 0.000 0.985 238 E CA 1.246 57.652 56.400 0.011 0.000 0.801 238 E CB -0.239 29.535 29.700 0.123 0.000 0.750 238 E HN 0.616 nan 8.360 nan 0.000 0.452 239 Q N 1.286 120.972 119.800 -0.190 0.000 2.061 239 Q HA -0.254 4.087 4.340 0.000 0.000 0.204 239 Q C 1.886 177.798 176.000 -0.147 0.000 0.984 239 Q CA 2.346 57.970 55.803 -0.298 0.000 0.846 239 Q CB -0.233 27.963 28.738 -0.904 0.000 0.902 239 Q HN 0.382 nan 8.270 nan 0.000 0.421 240 E N -1.192 118.925 120.200 -0.138 0.000 2.110 240 E HA -0.197 4.153 4.350 0.000 0.000 0.193 240 E C 1.756 178.031 176.600 -0.543 0.000 0.988 240 E CA 1.094 57.362 56.400 -0.219 0.000 0.804 240 E CB -0.373 29.270 29.700 -0.095 0.000 0.745 240 E HN 0.514 nan 8.360 nan 0.000 0.458 241 F N 1.239 120.792 119.950 -0.662 0.000 2.134 241 F HA -0.152 4.375 4.527 0.000 0.000 0.299 241 F C 1.734 177.161 175.800 -0.621 0.000 1.097 241 F CA 1.314 58.803 58.000 -0.851 0.000 1.264 241 F CB -0.175 37.870 39.000 -1.592 0.000 1.001 241 F HN -0.004 nan 8.300 nan 0.000 0.479 242 L N -0.404 120.426 121.223 -0.654 0.000 2.027 242 L HA -0.211 4.129 4.340 0.000 0.000 0.206 242 L C 2.651 179.305 176.870 -0.359 0.000 1.074 242 L CA 1.764 56.281 54.840 -0.539 0.000 0.745 242 L CB -1.282 40.657 42.059 -0.199 0.000 0.898 242 L HN 0.429 nan 8.230 nan 0.000 0.433 243 Y N 0.064 120.210 120.300 -0.257 0.000 2.314 243 Y HA -0.089 4.461 4.550 0.000 0.000 0.293 243 Y C 2.256 178.037 175.900 -0.198 0.000 1.129 243 Y CA 0.754 58.753 58.100 -0.167 0.000 1.201 243 Y CB -0.602 37.783 38.460 -0.125 0.000 0.999 243 Y HN -0.054 nan 8.280 nan 0.000 0.541 244 K N 0.133 119.976 120.400 -0.928 0.000 2.031 244 K HA -0.065 4.255 4.320 0.000 0.000 0.205 244 K C 2.004 178.302 176.600 -0.503 0.000 1.049 244 K CA 1.778 57.648 56.287 -0.696 0.000 0.939 244 K CB -0.322 31.731 32.500 -0.745 0.000 0.717 244 K HN 0.328 nan 8.250 nan 0.000 0.438 245 T N 1.299 115.440 114.554 -0.688 0.000 2.821 245 T HA -0.109 4.241 4.350 0.000 0.000 0.267 245 T C 1.962 176.290 174.700 -0.619 0.000 1.046 245 T CA 1.174 62.805 62.100 -0.782 0.000 1.139 245 T CB -0.214 67.888 68.868 -1.277 0.000 0.871 245 T HN 0.291 nan 8.240 nan 0.000 0.454 246 A N 1.005 123.616 122.820 -0.349 0.000 1.986 246 A HA 0.230 4.550 4.320 0.000 0.000 0.220 246 A C 2.098 179.710 177.584 0.046 0.000 1.171 246 A CA 1.546 53.536 52.037 -0.078 0.000 0.640 246 A CB -1.345 17.702 19.000 0.078 0.000 0.811 246 A HN 0.948 nan 8.150 nan 0.000 0.451 247 G N -2.472 106.293 108.800 -0.059 0.000 2.295 247 G HA2 0.156 4.116 3.960 0.000 0.000 0.287 247 G HA3 0.156 4.116 3.960 0.000 0.000 0.287 247 G C 1.494 176.404 174.900 0.018 0.000 1.055 247 G CA 0.989 46.061 45.100 -0.046 0.000 0.922 247 G HN 2.157 nan 8.290 nan 0.000 0.503 248 G N -2.029 106.803 108.800 0.053 0.000 2.225 248 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 248 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 248 G C 0.559 175.482 174.900 0.039 0.000 0.988 248 G CA 0.615 45.740 45.100 0.041 0.000 0.625 248 G HN 1.324 nan 8.290 nan 0.000 0.527 249 L N 0.897 122.166 121.223 0.076 0.000 2.421 249 L HA 0.612 4.952 4.340 0.000 0.000 0.263 249 L C 0.926 177.778 176.870 -0.030 0.000 1.122 249 L CA -0.980 53.853 54.840 -0.012 0.000 0.804 249 L CB 1.086 43.097 42.059 -0.081 0.000 1.150 249 L HN 0.050 nan 8.230 nan 0.000 0.457 250 I N 1.180 121.622 120.570 -0.212 0.000 2.353 250 I HA 0.267 4.437 4.170 0.000 0.000 0.293 250 I C -1.110 174.749 176.117 -0.432 0.000 0.992 250 I CA -0.338 60.815 61.300 -0.245 0.000 1.268 250 I CB 0.777 38.585 38.000 -0.319 0.000 1.387 250 I HN 0.363 nan 8.210 nan 0.000 0.478 251 Y N 3.572 123.755 120.300 -0.196 0.000 2.373 251 Y HA 0.279 4.829 4.550 0.000 0.000 0.336 251 Y C -0.433 175.427 175.900 -0.067 0.000 0.979 251 Y CA -0.736 57.304 58.100 -0.101 0.000 1.080 251 Y CB 1.356 39.780 38.460 -0.060 0.000 1.190 251 Y HN 0.510 nan 8.280 nan 0.000 0.446 252 W N 5.803 127.228 121.300 0.209 0.000 2.293 252 W HA 0.288 4.948 4.660 0.000 0.000 0.342 252 W C 0.366 177.005 176.519 0.200 0.000 1.274 252 W CA -0.132 57.355 57.345 0.237 0.000 1.290 252 W CB 0.387 30.033 29.460 0.309 0.000 1.176 252 W HN 0.389 nan 8.180 nan 0.000 0.570 253 I N -0.546 120.354 120.570 0.551 0.000 3.445 253 I HA 0.709 4.879 4.170 0.000 0.000 0.303 253 I C 1.127 177.550 176.117 0.509 0.000 1.129 253 I CA -1.181 60.340 61.300 0.368 0.000 0.989 253 I CB 1.153 39.278 38.000 0.208 0.000 1.314 253 I HN 0.488 nan 8.210 nan 0.000 0.488 254 G N 1.707 110.815 108.800 0.514 0.000 3.094 254 G HA2 0.157 4.117 3.960 0.000 0.000 0.208 254 G HA3 0.157 4.117 3.960 0.000 0.000 0.208 254 G C 0.433 175.807 174.900 0.790 0.000 1.189 254 G CA -0.120 45.385 45.100 0.675 0.000 0.856 254 G HN 0.388 nan 8.290 nan 0.000 0.510 255 L N 1.186 122.730 121.223 0.535 0.000 2.361 255 L HA 0.428 4.768 4.340 0.000 0.000 0.278 255 L C 0.185 177.157 176.870 0.170 0.000 1.113 255 L CA 0.102 54.978 54.840 0.060 0.000 0.849 255 L CB 1.312 43.213 42.059 -0.264 0.000 1.155 255 L HN 0.039 nan 8.230 nan 0.000 0.452 256 T N 3.568 118.158 114.554 0.059 0.000 2.942 256 T HA 0.257 4.607 4.350 0.000 0.000 0.327 256 T C -0.845 173.636 174.700 -0.364 0.000 1.360 256 T CA -0.827 61.110 62.100 -0.272 0.000 1.055 256 T CB 1.236 69.613 68.868 -0.818 0.000 1.261 256 T HN 0.438 nan 8.240 nan 0.000 0.485 257 K N 2.006 122.008 120.400 -0.663 0.000 2.350 257 K HA 0.685 5.005 4.320 0.000 0.000 0.279 257 K C -0.216 176.111 176.600 -0.454 0.000 1.027 257 K CA -0.391 55.457 56.287 -0.731 0.000 0.969 257 K CB 1.070 33.059 32.500 -0.852 0.000 0.954 257 K HN 0.656 nan 8.250 nan 0.000 0.474 258 A N 1.649 124.253 122.820 -0.361 0.000 2.569 258 A HA 0.848 5.168 4.320 0.000 0.000 0.290 258 A C -0.238 177.223 177.584 -0.206 0.000 1.136 258 A CA -0.145 51.748 52.037 -0.239 0.000 0.710 258 A CB 1.435 20.344 19.000 -0.151 0.000 1.303 258 A HN 0.819 nan 8.150 nan 0.000 0.413 259 G N -0.885 107.824 108.800 -0.151 0.000 2.782 259 G HA2 -0.043 3.917 3.960 0.000 0.000 0.228 259 G HA3 -0.043 3.917 3.960 0.000 0.000 0.228 259 G C 0.328 175.145 174.900 -0.140 0.000 1.372 259 G CA 0.152 45.179 45.100 -0.121 0.000 0.862 259 G HN 1.145 nan 8.290 nan 0.000 0.547 260 M N 0.317 119.852 119.600 -0.109 0.000 2.563 260 M HA 0.162 4.642 4.480 0.000 0.000 0.231 260 M C 1.473 177.705 176.300 -0.114 0.000 1.136 260 M CA 0.612 55.846 55.300 -0.109 0.000 1.026 260 M CB 0.064 32.617 32.600 -0.079 0.000 1.597 260 M HN 0.522 nan 8.290 nan 0.000 0.495 261 E N 0.189 120.314 120.200 -0.125 0.000 2.473 261 E HA 0.164 4.514 4.350 0.000 0.000 0.204 261 E C 1.276 177.774 176.600 -0.170 0.000 0.994 261 E CA 0.459 56.788 56.400 -0.117 0.000 0.945 261 E CB 0.665 30.315 29.700 -0.083 0.000 0.990 261 E HN 0.559 nan 8.360 nan 0.000 0.493 262 G N 2.889 111.545 108.800 -0.241 0.000 2.198 262 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 262 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 262 G C -0.248 174.396 174.900 -0.427 0.000 1.025 262 G CA 0.416 45.300 45.100 -0.360 0.000 0.769 262 G HN 0.136 nan 8.290 nan 0.000 0.507 263 D N -0.587 119.628 120.400 -0.309 0.000 2.382 263 D HA 0.306 4.946 4.640 0.000 0.000 0.245 263 D C 0.885 176.930 176.300 -0.425 0.000 1.120 263 D CA 0.003 53.847 54.000 -0.260 0.000 0.890 263 D CB 0.496 41.235 40.800 -0.101 0.000 1.201 263 D HN 0.325 nan 8.370 nan 0.000 0.433 264 W N 1.055 122.107 121.300 -0.414 0.000 2.150 264 W HA 0.227 4.887 4.660 0.000 0.000 0.341 264 W C 0.944 176.950 176.519 -0.856 0.000 1.276 264 W CA -0.042 56.853 57.345 -0.749 0.000 1.238 264 W CB 0.572 29.347 29.460 -1.142 0.000 1.128 264 W HN 0.241 nan 8.180 nan 0.000 0.581 265 S N 0.442 115.853 115.700 -0.482 0.000 2.625 265 S HA 0.575 5.045 4.470 0.000 0.000 0.271 265 S C -1.716 172.705 174.600 -0.298 0.000 1.161 265 S CA -1.367 56.654 58.200 -0.297 0.000 0.820 265 S CB 0.944 64.086 63.200 -0.096 0.000 1.137 265 S HN 0.456 nan 8.310 nan 0.000 0.470 266 W N 0.749 122.176 121.300 0.211 0.000 2.433 266 W HA 0.582 5.242 4.660 0.000 0.000 0.315 266 W C 1.386 178.000 176.519 0.158 0.000 1.087 266 W CA -0.827 56.640 57.345 0.204 0.000 1.205 266 W CB 1.742 31.322 29.460 0.200 0.000 1.288 266 W HN 0.617 nan 8.180 nan 0.000 0.504 267 V N 3.012 123.209 119.914 0.472 0.000 2.626 267 V HA -0.245 3.875 4.120 0.000 0.000 0.252 267 V C 1.665 177.799 176.094 0.066 0.000 1.067 267 V CA 2.574 65.071 62.300 0.329 0.000 1.081 267 V CB -0.387 31.718 31.823 0.470 0.000 0.686 267 V HN 0.725 nan 8.190 nan 0.000 0.468 268 D N -1.666 118.729 120.400 -0.008 0.000 2.363 268 D HA -0.047 4.593 4.640 0.000 0.000 0.226 268 D C 0.692 176.923 176.300 -0.114 0.000 1.020 268 D CA 0.783 54.554 54.000 -0.381 0.000 0.892 268 D CB -0.289 40.365 40.800 -0.243 0.000 0.900 268 D HN 0.511 nan 8.370 nan 0.000 0.531 269 D N -1.063 119.386 120.400 0.083 0.000 3.099 269 D HA -0.133 4.507 4.640 0.000 0.000 0.213 269 D C -0.690 175.718 176.300 0.181 0.000 1.121 269 D CA 0.897 54.974 54.000 0.129 0.000 0.951 269 D CB -2.130 38.705 40.800 0.059 0.000 1.102 269 D HN 0.266 nan 8.370 nan 0.000 0.423 270 T N 1.915 116.615 114.554 0.243 0.000 2.888 270 T HA 0.302 4.652 4.350 0.000 0.000 0.301 270 T C -2.189 172.786 174.700 0.458 0.000 1.001 270 T CA -0.641 61.618 62.100 0.265 0.000 1.147 270 T CB 1.137 70.074 68.868 0.116 0.000 0.931 270 T HN -0.080 nan 8.240 nan 0.000 0.541 271 P HA 0.072 nan 4.420 nan 0.000 0.264 271 P C -0.536 177.053 177.300 0.481 0.000 1.193 271 P CA -0.316 62.984 63.100 0.334 0.000 0.763 271 P CB 0.187 32.017 31.700 0.217 0.000 0.810 272 F N 3.833 123.951 119.950 0.280 0.000 2.471 272 F HA 0.178 4.706 4.527 0.000 0.000 0.365 272 F C 0.812 176.770 175.800 0.264 0.000 1.095 272 F CA -0.455 57.699 58.000 0.257 0.000 1.174 272 F CB 0.068 39.092 39.000 0.040 0.000 1.105 272 F HN 0.174 nan 8.300 nan 0.000 0.535 273 N N 6.136 124.716 118.700 -0.200 0.000 2.663 273 N HA 0.020 4.760 4.740 0.000 0.000 0.250 273 N C 1.040 176.335 175.510 -0.359 0.000 1.129 273 N CA 0.218 53.169 53.050 -0.165 0.000 0.995 273 N CB 0.445 38.918 38.487 -0.023 0.000 1.324 273 N HN 0.762 nan 8.380 nan 0.000 0.512 274 K N 1.517 121.826 120.400 -0.153 0.000 2.020 274 K HA -0.139 4.181 4.320 0.000 0.000 0.212 274 K C 1.598 178.185 176.600 -0.021 0.000 1.050 274 K CA 1.509 57.809 56.287 0.022 0.000 0.929 274 K CB 0.051 32.665 32.500 0.191 0.000 0.714 274 K HN 0.275 nan 8.250 nan 0.000 0.443 275 V N 0.893 120.789 119.914 -0.030 0.000 2.252 275 V HA -0.313 3.807 4.120 0.000 0.000 0.249 275 V C 2.489 178.505 176.094 -0.131 0.000 1.056 275 V CA 2.291 64.562 62.300 -0.049 0.000 1.022 275 V CB -0.563 31.242 31.823 -0.030 0.000 0.641 275 V HN 0.491 nan 8.190 nan 0.000 0.445 276 Q N -0.546 119.146 119.800 -0.180 0.000 2.187 276 Q HA -0.131 4.209 4.340 0.000 0.000 0.199 276 Q C 2.322 177.922 176.000 -0.666 0.000 0.957 276 Q CA 1.435 57.043 55.803 -0.325 0.000 0.857 276 Q CB -0.001 28.623 28.738 -0.190 0.000 0.929 276 Q HN 0.624 nan 8.270 nan 0.000 0.453 277 S N 0.534 115.955 115.700 -0.465 0.000 2.419 277 S HA -0.120 4.350 4.470 0.000 0.000 0.233 277 S C 1.903 176.260 174.600 -0.405 0.000 1.016 277 S CA 0.728 58.643 58.200 -0.474 0.000 0.974 277 S CB -0.239 62.882 63.200 -0.130 0.000 0.786 277 S HN 0.557 nan 8.310 nan 0.000 0.492 278 A N 2.178 124.881 122.820 -0.196 0.000 1.958 278 A HA -0.208 4.112 4.320 0.000 0.000 0.221 278 A C 2.040 179.550 177.584 -0.122 0.000 1.178 278 A CA 1.526 53.549 52.037 -0.023 0.000 0.642 278 A CB -0.469 18.507 19.000 -0.039 0.000 0.816 278 A HN 0.540 nan 8.150 nan 0.000 0.453 279 R N -1.815 118.449 120.500 -0.392 0.000 2.299 279 R HA 0.095 4.435 4.340 0.000 0.000 0.197 279 R C 0.623 176.799 176.300 -0.206 0.000 0.971 279 R CA 0.529 56.448 56.100 -0.302 0.000 1.030 279 R CB -0.094 30.003 30.300 -0.339 0.000 0.932 279 R HN 0.517 nan 8.270 nan 0.000 0.477 280 F N -1.160 118.492 119.950 -0.497 0.000 2.746 280 F HA 0.180 4.707 4.527 0.000 0.000 0.297 280 F C 0.505 175.706 175.800 -0.998 0.000 1.113 280 F CA -1.391 56.014 58.000 -0.991 0.000 1.367 280 F CB -0.345 37.585 39.000 -1.783 0.000 1.111 280 F HN -0.087 nan 8.300 nan 0.000 0.590 281 W N 1.043 122.184 121.300 -0.265 0.000 2.251 281 W HA 0.428 5.088 4.660 0.000 0.000 0.329 281 W C 0.343 176.823 176.519 -0.065 0.000 1.234 281 W CA -0.699 56.603 57.345 -0.071 0.000 1.228 281 W CB 0.449 29.907 29.460 -0.003 0.000 1.135 281 W HN -0.308 nan 8.180 nan 0.000 0.576 282 I N 5.113 125.855 120.570 0.286 0.000 2.683 282 I HA -0.035 4.135 4.170 0.000 0.000 0.286 282 I C -1.730 174.468 176.117 0.136 0.000 1.175 282 I CA -1.557 59.833 61.300 0.150 0.000 1.429 282 I CB -0.001 38.083 38.000 0.140 0.000 1.371 282 I HN -0.026 nan 8.210 nan 0.000 0.569 283 P HA -0.024 nan 4.420 nan 0.000 0.258 283 P C 0.786 178.105 177.300 0.031 0.000 1.172 283 P CA 0.876 64.001 63.100 0.042 0.000 0.762 283 P CB 0.436 32.147 31.700 0.017 0.000 0.764 284 G N 1.941 110.747 108.800 0.011 0.000 2.232 284 G HA2 -0.160 3.800 3.960 0.000 0.000 0.226 284 G HA3 -0.160 3.800 3.960 0.000 0.000 0.226 284 G C 0.024 174.903 174.900 -0.035 0.000 0.996 284 G CA -0.399 44.696 45.100 -0.009 0.000 0.626 284 G HN 0.501 nan 8.290 nan 0.000 0.509 285 E N 1.268 121.453 120.200 -0.025 0.000 2.250 285 E HA 0.534 4.884 4.350 0.000 0.000 0.269 285 E C -2.696 173.610 176.600 -0.490 0.000 1.018 285 E CA -1.967 54.364 56.400 -0.114 0.000 0.873 285 E CB 1.410 31.180 29.700 0.117 0.000 1.134 285 E HN 0.177 nan 8.360 nan 0.000 0.403 286 P HA 0.138 nan 4.420 nan 0.000 0.281 286 P C 0.132 177.320 177.300 -0.187 0.000 1.252 286 P CA -0.327 62.470 63.100 -0.506 0.000 0.778 286 P CB 0.406 31.760 31.700 -0.577 0.000 0.895 287 N N 1.931 120.592 118.700 -0.065 0.000 2.236 287 N HA -0.036 4.704 4.740 0.000 0.000 0.196 287 N C 0.278 175.791 175.510 0.006 0.000 1.114 287 N CA -0.187 52.847 53.050 -0.026 0.000 0.859 287 N CB -0.850 37.631 38.487 -0.010 0.000 0.982 287 N HN 0.217 nan 8.380 nan 0.000 0.493 288 N N 0.614 119.335 118.700 0.035 0.000 2.699 288 N HA -0.229 4.511 4.740 0.000 0.000 0.256 288 N C -0.652 174.865 175.510 0.012 0.000 0.993 288 N CA 0.716 53.789 53.050 0.039 0.000 0.759 288 N CB -1.447 37.066 38.487 0.044 0.000 0.906 288 N HN 0.593 nan 8.380 nan 0.000 0.541 289 A N 0.345 123.176 122.820 0.017 0.000 2.520 289 A HA 0.497 4.817 4.320 0.000 0.000 0.245 289 A C 1.776 179.359 177.584 -0.001 0.000 1.072 289 A CA 0.773 52.817 52.037 0.013 0.000 0.761 289 A CB -0.317 18.698 19.000 0.025 0.000 1.004 289 A HN 1.643 nan 8.150 nan 0.000 0.499 290 G N 2.100 110.901 108.800 0.001 0.000 2.168 290 G HA2 -0.312 3.648 3.960 0.000 0.000 0.263 290 G HA3 -0.312 3.648 3.960 0.000 0.000 0.263 290 G C 0.418 175.314 174.900 -0.005 0.000 0.977 290 G CA 0.722 45.821 45.100 -0.001 0.000 0.659 290 G HN 1.682 nan 8.290 nan 0.000 0.533 291 N N -1.435 117.262 118.700 -0.005 0.000 2.708 291 N HA -0.195 4.545 4.740 0.000 0.000 0.249 291 N C 0.412 175.914 175.510 -0.014 0.000 1.097 291 N CA 1.503 54.562 53.050 0.015 0.000 0.710 291 N CB -0.850 37.656 38.487 0.032 0.000 1.032 291 N HN 0.724 nan 8.380 nan 0.000 0.551 292 N N 0.202 118.808 118.700 -0.156 0.000 2.466 292 N HA 0.108 4.848 4.740 0.000 0.000 0.272 292 N C -1.527 173.666 175.510 -0.528 0.000 1.455 292 N CA -0.106 52.748 53.050 -0.327 0.000 0.875 292 N CB 0.617 39.043 38.487 -0.101 0.000 1.372 292 N HN 0.250 nan 8.380 nan 0.000 0.492 293 E N 0.530 120.372 120.200 -0.597 0.000 2.683 293 E HA 0.186 4.536 4.350 0.000 0.000 0.224 293 E C -0.519 175.962 176.600 -0.199 0.000 1.046 293 E CA -0.368 55.881 56.400 -0.252 0.000 0.811 293 E CB 0.398 30.110 29.700 0.021 0.000 1.296 293 E HN 0.367 nan 8.360 nan 0.000 0.421 294 H N -0.207 118.866 119.070 0.005 0.000 2.528 294 H HA 0.259 4.816 4.556 0.000 0.000 0.282 294 H C 0.050 175.230 175.328 -0.246 0.000 1.097 294 H CA -0.328 55.580 56.048 -0.235 0.000 1.121 294 H CB 0.194 29.775 29.762 -0.301 0.000 1.590 294 H HN 0.265 nan 8.280 nan 0.000 0.553 295 c N -0.227 118.464 118.600 0.153 0.000 3.080 295 c HA 0.792 5.362 4.570 0.000 0.000 0.307 295 c C 0.822 175.262 174.090 0.582 0.000 1.311 295 c CA -0.825 55.564 56.329 0.100 0.000 1.533 295 c CB 1.989 44.167 42.510 -0.552 0.000 1.970 295 c HN 0.597 nan 8.230 nan 0.000 0.467 296 G N 1.560 110.666 108.800 0.511 0.000 2.495 296 G HA2 0.685 4.645 3.960 0.000 0.000 0.318 296 G HA3 0.685 4.645 3.960 0.000 0.000 0.318 296 G C -1.295 173.865 174.900 0.433 0.000 1.257 296 G CA -0.316 44.982 45.100 0.329 0.000 0.962 296 G HN 0.910 nan 8.290 nan 0.000 0.483 297 N N -0.038 118.754 118.700 0.153 0.000 2.405 297 N HA 0.539 5.279 4.740 0.000 0.000 0.285 297 N C -1.030 174.455 175.510 -0.043 0.000 1.262 297 N CA -1.036 52.009 53.050 -0.008 0.000 0.773 297 N CB 1.476 39.645 38.487 -0.529 0.000 1.490 297 N HN 0.349 nan 8.380 nan 0.000 0.486 298 I N 0.579 121.154 120.570 0.008 0.000 2.325 298 I HA 0.232 4.402 4.170 0.000 0.000 0.291 298 I C 1.114 177.250 176.117 0.031 0.000 1.019 298 I CA -0.249 61.121 61.300 0.117 0.000 1.302 298 I CB 1.235 39.337 38.000 0.170 0.000 1.401 298 I HN 0.758 nan 8.210 nan 0.000 0.485 299 K N 4.927 125.351 120.400 0.041 0.000 2.524 299 K HA 0.376 4.696 4.320 0.000 0.000 0.210 299 K C 0.556 177.163 176.600 0.012 0.000 1.340 299 K CA -0.037 56.238 56.287 -0.019 0.000 0.880 299 K CB 0.574 33.049 32.500 -0.042 0.000 1.616 299 K HN 0.617 nan 8.250 nan 0.000 0.457 300 A N 2.391 125.216 122.820 0.009 0.000 2.371 300 A HA 0.341 4.661 4.320 0.000 0.000 0.257 300 A C -2.370 175.183 177.584 -0.053 0.000 1.089 300 A CA -1.165 50.857 52.037 -0.024 0.000 0.794 300 A CB 0.122 19.096 19.000 -0.044 0.000 1.029 300 A HN 0.213 nan 8.150 nan 0.000 0.488 301 P HA 0.189 nan 4.420 nan 0.000 0.220 301 P C -0.464 176.686 177.300 -0.249 0.000 1.778 301 P CA 0.381 63.484 63.100 0.005 0.000 0.912 301 P CB 0.092 31.822 31.700 0.050 0.000 1.861 302 S N -0.377 114.917 115.700 -0.677 0.000 2.638 302 S HA 0.319 4.790 4.470 0.000 0.000 0.274 302 S C 0.761 174.599 174.600 -1.269 0.000 1.157 302 S CA -0.755 56.913 58.200 -0.887 0.000 0.826 302 S CB 0.699 63.679 63.200 -0.368 0.000 1.139 302 S HN -0.011 nan 8.310 nan 0.000 0.474 303 L N 0.939 121.652 121.223 -0.849 0.000 2.043 303 L HA -0.085 4.255 4.340 0.000 0.000 0.212 303 L C 0.487 177.167 176.870 -0.316 0.000 1.075 303 L CA 1.648 56.235 54.840 -0.422 0.000 0.752 303 L CB -0.483 41.514 42.059 -0.103 0.000 0.891 303 L HN 0.756 nan 8.230 nan 0.000 0.432 304 Q N -0.641 119.005 119.800 -0.257 0.000 2.664 304 Q HA 0.183 4.523 4.340 0.000 0.000 0.223 304 Q C 0.570 176.462 176.000 -0.181 0.000 1.298 304 Q CA 0.390 56.087 55.803 -0.176 0.000 0.965 304 Q CB 0.846 29.531 28.738 -0.088 0.000 1.510 304 Q HN 0.262 nan 8.270 nan 0.000 0.567 305 A N 1.261 123.943 122.820 -0.229 0.000 2.127 305 A HA 0.143 4.463 4.320 0.000 0.000 0.204 305 A C -0.324 177.341 177.584 0.135 0.000 1.243 305 A CA -0.265 51.726 52.037 -0.078 0.000 0.887 305 A CB 0.379 19.347 19.000 -0.053 0.000 0.933 305 A HN 0.494 nan 8.150 nan 0.000 0.479 306 W N 0.652 121.896 121.300 -0.093 0.000 2.170 306 W HA 0.556 5.216 4.660 0.000 0.000 0.336 306 W C 0.152 176.740 176.519 0.114 0.000 1.283 306 W CA -0.782 56.474 57.345 -0.148 0.000 1.224 306 W CB -0.140 28.913 29.460 -0.678 0.000 1.132 306 W HN 0.308 nan 8.180 nan 0.000 0.571 307 N N 1.620 120.526 118.700 0.344 0.000 2.235 307 N HA 0.180 4.920 4.740 0.000 0.000 0.293 307 N C -1.591 174.141 175.510 0.372 0.000 1.083 307 N CA -0.568 52.697 53.050 0.359 0.000 0.801 307 N CB 1.325 39.901 38.487 0.148 0.000 1.559 307 N HN 0.305 nan 8.380 nan 0.000 0.472 308 D N 1.538 122.171 120.400 0.388 0.000 2.264 308 D HA 0.599 5.239 4.640 0.000 0.000 0.250 308 D C -0.825 175.642 176.300 0.279 0.000 1.113 308 D CA -0.529 53.698 54.000 0.379 0.000 0.871 308 D CB 1.371 42.436 40.800 0.442 0.000 1.167 308 D HN 0.559 nan 8.370 nan 0.000 0.447 309 A N 2.598 125.624 122.820 0.344 0.000 2.566 309 A HA 0.680 5.000 4.320 0.000 0.000 0.292 309 A C -2.940 174.881 177.584 0.394 0.000 1.112 309 A CA -1.733 50.494 52.037 0.316 0.000 0.707 309 A CB 1.357 20.520 19.000 0.271 0.000 1.302 309 A HN 0.415 nan 8.150 nan 0.000 0.409 310 P HA 0.189 nan 4.420 nan 0.000 0.267 310 P C 0.532 178.071 177.300 0.398 0.000 1.205 310 P CA -0.150 63.080 63.100 0.217 0.000 0.765 310 P CB 0.366 32.156 31.700 0.150 0.000 0.828 311 c N 1.475 120.192 118.600 0.194 0.000 2.422 311 c HA -0.082 4.488 4.570 0.000 0.000 0.286 311 c C 1.613 175.827 174.090 0.206 0.000 1.412 311 c CA 0.931 57.308 56.329 0.080 0.000 1.786 311 c CB -1.306 41.148 42.510 -0.093 0.000 1.835 311 c HN 0.602 nan 8.230 nan 0.000 0.533 312 D N 0.028 120.565 120.400 0.228 0.000 2.360 312 D HA 0.033 4.673 4.640 0.000 0.000 0.210 312 D C 0.685 177.125 176.300 0.233 0.000 1.047 312 D CA 0.527 54.645 54.000 0.196 0.000 0.854 312 D CB -0.005 40.867 40.800 0.120 0.000 0.936 312 D HN 0.383 nan 8.370 nan 0.000 0.514 313 K N 1.525 122.129 120.400 0.339 0.000 2.237 313 K HA 0.166 4.486 4.320 0.000 0.000 0.270 313 K C 0.598 177.336 176.600 0.230 0.000 1.015 313 K CA -0.106 56.297 56.287 0.193 0.000 0.949 313 K CB 0.782 33.365 32.500 0.138 0.000 0.976 313 K HN 0.048 nan 8.250 nan 0.000 0.472 314 T N -0.298 114.183 114.554 -0.121 0.000 2.799 314 T HA 0.691 5.041 4.350 0.000 0.000 0.286 314 T C -0.250 174.166 174.700 -0.474 0.000 0.973 314 T CA -0.520 61.554 62.100 -0.045 0.000 1.035 314 T CB 0.124 68.973 68.868 -0.032 0.000 0.932 314 T HN 0.251 nan 8.240 nan 0.000 0.469 315 F N 0.482 120.500 119.950 0.114 0.000 2.662 315 F HA 0.526 5.053 4.527 0.000 0.000 0.312 315 F C -0.054 175.764 175.800 0.029 0.000 1.113 315 F CA -1.543 56.367 58.000 -0.149 0.000 0.951 315 F CB 1.530 40.140 39.000 -0.651 0.000 1.344 315 F HN 0.505 nan 8.300 nan 0.000 0.462 316 L N 1.813 123.063 121.223 0.044 0.000 2.482 316 L HA 0.266 4.606 4.340 0.000 0.000 0.273 316 L C -0.579 176.401 176.870 0.184 0.000 1.228 316 L CA 0.081 54.860 54.840 -0.101 0.000 0.827 316 L CB 0.129 41.849 42.059 -0.565 0.000 1.099 316 L HN 0.573 nan 8.230 nan 0.000 0.494 317 F N -0.461 119.632 119.950 0.239 0.000 2.629 317 F HA 0.771 5.298 4.527 0.000 0.000 0.316 317 F C -0.890 175.002 175.800 0.153 0.000 1.081 317 F CA -1.247 56.926 58.000 0.289 0.000 0.954 317 F CB 1.178 40.316 39.000 0.230 0.000 1.337 317 F HN 0.044 nan 8.300 nan 0.000 0.474 318 I N 2.169 122.865 120.570 0.209 0.000 2.418 318 I HA 0.413 4.583 4.170 0.000 0.000 0.287 318 I C -0.904 175.269 176.117 0.092 0.000 1.008 318 I CA -0.519 60.669 61.300 -0.186 0.000 1.104 318 I CB 1.558 39.212 38.000 -0.577 0.000 1.264 318 I HN 0.714 nan 8.210 nan 0.000 0.438 319 c N 4.988 123.676 118.600 0.146 0.000 2.351 319 c HA 0.582 5.152 4.570 0.000 0.000 0.359 319 c C 0.185 174.389 174.090 0.189 0.000 1.193 319 c CA -0.600 55.862 56.329 0.223 0.000 2.270 319 c CB 1.191 43.884 42.510 0.305 0.000 2.369 319 c HN 0.704 nan 8.230 nan 0.000 0.553 320 K N 1.736 122.249 120.400 0.189 0.000 2.513 320 K HA 0.601 4.921 4.320 0.000 0.000 0.251 320 K C -1.162 175.516 176.600 0.131 0.000 0.939 320 K CA -0.388 55.920 56.287 0.034 0.000 0.793 320 K CB 1.335 33.766 32.500 -0.115 0.000 1.241 320 K HN 1.005 nan 8.250 nan 0.000 0.431 321 R N 2.766 123.354 120.500 0.147 0.000 2.698 321 R HA 0.552 4.892 4.340 0.000 0.000 0.275 321 R C -3.023 173.337 176.300 0.101 0.000 1.001 321 R CA -1.923 54.259 56.100 0.136 0.000 0.896 321 R CB 2.037 32.428 30.300 0.153 0.000 1.218 321 R HN 0.307 nan 8.270 nan 0.000 0.462 322 P HA -0.015 nan 4.420 nan 0.000 0.275 322 P C -1.189 176.176 177.300 0.110 0.000 1.227 322 P CA -0.275 62.841 63.100 0.027 0.000 0.781 322 P CB 0.417 32.122 31.700 0.007 0.000 0.906 323 Y N 4.136 124.347 120.300 -0.148 0.000 2.569 323 Y HA 0.282 4.833 4.550 0.000 0.000 0.332 323 Y C -0.697 175.207 175.900 0.008 0.000 1.120 323 Y CA -0.576 57.465 58.100 -0.100 0.000 1.416 323 Y CB 0.155 38.436 38.460 -0.297 0.000 1.210 323 Y HN 0.160 nan 8.280 nan 0.000 0.528 324 V N 9.877 129.643 119.914 -0.247 0.000 2.488 324 V HA 0.508 4.628 4.120 0.000 0.000 0.293 324 V C -2.309 173.573 176.094 -0.353 0.000 1.027 324 V CA -1.636 60.450 62.300 -0.357 0.000 0.862 324 V CB 0.846 32.595 31.823 -0.124 0.000 1.008 324 V HN 0.884 nan 8.190 nan 0.000 0.428 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.965 63.100 -0.225 0.000 0.800 325 P CB 0.000 31.570 31.700 -0.216 0.000 0.726