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_E 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 FIcKRPYVPS 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 0.000 176.869 176.870 -0.001 0.000 1.165 167 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 167 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 168 N N 0.985 119.684 118.700 -0.001 0.000 2.651 168 N HA -0.091 4.649 4.740 0.000 0.000 0.193 168 N C 1.342 176.851 175.510 -0.002 0.000 1.149 168 N CA 1.409 54.458 53.050 -0.002 0.000 0.933 168 N CB -0.642 37.844 38.487 -0.002 0.000 0.974 168 N HN 0.809 nan 8.380 nan 0.000 0.448 169 T N -2.341 112.212 114.554 -0.002 0.000 2.904 169 T HA 0.004 4.354 4.350 0.000 0.000 0.267 169 T C 1.728 176.427 174.700 -0.002 0.000 1.059 169 T CA 0.718 62.817 62.100 -0.002 0.000 1.137 169 T CB 0.123 68.990 68.868 -0.001 0.000 0.879 169 T HN 0.137 nan 8.240 nan 0.000 0.467 170 K N 0.743 121.142 120.400 -0.002 0.000 1.984 170 K HA 0.051 4.371 4.320 0.000 0.000 0.209 170 K C 2.162 178.761 176.600 -0.002 0.000 1.046 170 K CA 1.364 57.650 56.287 -0.002 0.000 0.934 170 K CB -0.433 32.066 32.500 -0.002 0.000 0.717 170 K HN 0.237 nan 8.250 nan 0.000 0.438 171 I N 1.112 121.681 120.570 -0.002 0.000 2.248 171 I HA -0.271 3.899 4.170 0.000 0.000 0.248 171 I C 2.321 178.437 176.117 -0.002 0.000 1.107 171 I CA 1.327 62.626 61.300 -0.002 0.000 1.373 171 I CB -0.349 37.649 38.000 -0.002 0.000 1.055 171 I HN 0.080 nan 8.210 nan 0.000 0.418 172 R N 0.424 120.923 120.500 -0.002 0.000 2.249 172 R HA -0.117 4.223 4.340 0.000 0.000 0.230 172 R C 2.071 178.369 176.300 -0.002 0.000 1.121 172 R CA 1.260 57.358 56.100 -0.002 0.000 0.997 172 R CB -0.138 30.161 30.300 -0.002 0.000 0.867 172 R HN 0.452 nan 8.270 nan 0.000 0.465 173 A N -0.382 122.436 122.820 -0.002 0.000 1.997 173 A HA 0.102 4.422 4.320 0.000 0.000 0.212 173 A C 1.909 179.491 177.584 -0.003 0.000 1.178 173 A CA 0.106 52.141 52.037 -0.002 0.000 0.698 173 A CB -0.062 18.937 19.000 -0.002 0.000 0.842 173 A HN 0.254 nan 8.150 nan 0.000 0.458 174 L N -0.397 120.825 121.223 -0.003 0.000 2.056 174 L HA -0.246 4.094 4.340 0.000 0.000 0.207 174 L C 2.792 179.660 176.870 -0.003 0.000 1.078 174 L CA 1.534 56.372 54.840 -0.003 0.000 0.749 174 L CB -0.616 41.441 42.059 -0.003 0.000 0.901 174 L HN 0.503 nan 8.230 nan 0.000 0.433 175 Q N -0.527 119.271 119.800 -0.003 0.000 2.152 175 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 175 Q C 2.144 178.142 176.000 -0.003 0.000 0.985 175 Q CA 1.567 57.368 55.803 -0.003 0.000 0.863 175 Q CB -0.361 28.375 28.738 -0.003 0.000 0.904 175 Q HN 0.634 nan 8.270 nan 0.000 0.422 176 G N 0.666 109.464 108.800 -0.003 0.000 2.425 176 G HA2 -0.218 3.742 3.960 0.000 0.000 0.213 176 G HA3 -0.218 3.742 3.960 0.000 0.000 0.213 176 G C 1.463 176.361 174.900 -0.003 0.000 1.201 176 G CA 0.792 45.890 45.100 -0.003 0.000 0.799 176 G HN 0.460 nan 8.290 nan 0.000 0.534 177 S N -0.022 115.676 115.700 -0.003 0.000 2.595 177 S HA 0.117 4.587 4.470 0.000 0.000 0.235 177 S C 1.931 176.529 174.600 -0.004 0.000 0.974 177 S CA 0.601 58.799 58.200 -0.003 0.000 0.942 177 S CB 0.066 63.264 63.200 -0.003 0.000 0.766 177 S HN 0.128 nan 8.310 nan 0.000 0.536 178 L N 2.188 123.409 121.223 -0.004 0.000 2.189 178 L HA 0.200 4.540 4.340 0.000 0.000 0.199 178 L C 2.472 179.339 176.870 -0.004 0.000 1.074 178 L CA 1.492 56.330 54.840 -0.004 0.000 0.783 178 L CB -0.466 41.591 42.059 -0.004 0.000 0.955 178 L HN 0.447 nan 8.230 nan 0.000 0.460 179 E N -1.620 118.578 120.200 -0.004 0.000 2.472 179 E HA -0.169 4.181 4.350 0.000 0.000 0.200 179 E C 1.405 178.003 176.600 -0.003 0.000 1.046 179 E CA 0.622 57.020 56.400 -0.004 0.000 0.871 179 E CB -0.339 29.359 29.700 -0.004 0.000 0.806 179 E HN 0.383 nan 8.360 nan 0.000 0.533 180 N N 1.125 119.823 118.700 -0.004 0.000 2.080 180 N HA -0.061 4.679 4.740 0.000 0.000 0.189 180 N C 1.681 177.189 175.510 -0.004 0.000 1.036 180 N CA 1.350 54.398 53.050 -0.004 0.000 0.846 180 N CB -0.125 38.359 38.487 -0.004 0.000 1.015 180 N HN 0.247 nan 8.380 nan 0.000 0.423 181 M N -0.299 119.298 119.600 -0.005 0.000 2.254 181 M HA -0.036 4.444 4.480 0.000 0.000 0.265 181 M C 2.169 178.466 176.300 -0.005 0.000 1.066 181 M CA 0.668 55.964 55.300 -0.006 0.000 1.123 181 M CB -0.066 32.530 32.600 -0.006 0.000 1.388 181 M HN 0.029 nan 8.290 nan 0.000 0.425 182 S N 0.603 116.300 115.700 -0.004 0.000 2.359 182 S HA -0.147 4.323 4.470 0.000 0.000 0.224 182 S C 1.741 176.340 174.600 -0.001 0.000 1.035 182 S CA 1.412 59.610 58.200 -0.003 0.000 1.018 182 S CB -0.038 63.160 63.200 -0.003 0.000 0.876 182 S HN 0.401 nan 8.310 nan 0.000 0.448 183 K N 0.629 121.029 120.400 0.000 0.000 2.097 183 K HA 0.042 4.362 4.320 0.000 0.000 0.205 183 K C 2.033 178.637 176.600 0.006 0.000 1.050 183 K CA 0.959 57.249 56.287 0.005 0.000 0.938 183 K CB -0.272 32.230 32.500 0.004 0.000 0.718 183 K HN 0.322 nan 8.250 nan 0.000 0.442 184 L N 0.552 121.773 121.223 -0.002 0.000 2.083 184 L HA -0.181 4.159 4.340 0.000 0.000 0.209 184 L C 2.302 179.162 176.870 -0.017 0.000 1.083 184 L CA 0.522 55.356 54.840 -0.010 0.000 0.752 184 L CB -0.296 41.755 42.059 -0.013 0.000 0.899 184 L HN 0.156 nan 8.230 nan 0.000 0.433 185 L N -0.017 121.199 121.223 -0.012 0.000 2.056 185 L HA -0.167 4.174 4.340 0.000 0.000 0.207 185 L C 2.455 179.317 176.870 -0.013 0.000 1.078 185 L CA 1.754 56.584 54.840 -0.015 0.000 0.749 185 L CB -0.544 41.509 42.059 -0.011 0.000 0.901 185 L HN 0.089 nan 8.230 nan 0.000 0.433 186 K N -1.050 119.350 120.400 -0.000 0.000 2.057 186 K HA -0.201 4.119 4.320 0.000 0.000 0.207 186 K C 2.194 178.810 176.600 0.027 0.000 1.049 186 K CA 1.397 57.692 56.287 0.015 0.000 0.931 186 K CB -0.214 32.301 32.500 0.024 0.000 0.714 186 K HN 0.193 nan 8.250 nan 0.000 0.440 187 R N 1.447 121.964 120.500 0.027 0.000 2.115 187 R HA -0.245 4.095 4.340 0.000 0.000 0.239 187 R C 2.171 178.394 176.300 -0.128 0.000 1.133 187 R CA 2.033 58.133 56.100 0.001 0.000 0.935 187 R CB -0.148 30.142 30.300 -0.017 0.000 0.853 187 R HN 0.281 nan 8.270 nan 0.000 0.433 188 Q N -0.288 119.448 119.800 -0.106 0.000 2.124 188 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 188 Q C 1.946 177.889 176.000 -0.095 0.000 0.977 188 Q CA 1.775 57.505 55.803 -0.123 0.000 0.850 188 Q CB -0.197 28.494 28.738 -0.078 0.000 0.901 188 Q HN 0.412 nan 8.270 nan 0.000 0.429 189 N N 0.690 119.358 118.700 -0.054 0.000 2.084 189 N HA -0.166 4.574 4.740 0.000 0.000 0.190 189 N C 1.262 176.752 175.510 -0.033 0.000 1.030 189 N CA 1.454 54.483 53.050 -0.035 0.000 0.849 189 N CB -0.008 38.469 38.487 -0.016 0.000 1.012 189 N HN 0.120 nan 8.380 nan 0.000 0.423 190 D N 0.242 120.636 120.400 -0.011 0.000 2.106 190 D HA -0.157 4.483 4.640 0.000 0.000 0.191 190 D C 1.986 178.278 176.300 -0.013 0.000 0.997 190 D CA 1.040 55.068 54.000 0.047 0.000 0.834 190 D CB -0.363 40.578 40.800 0.235 0.000 0.956 190 D HN 0.384 nan 8.370 nan 0.000 0.448 191 I N 0.264 120.734 120.570 -0.166 0.000 2.226 191 I HA -0.235 3.935 4.170 0.000 0.000 0.245 191 I C 2.375 178.469 176.117 -0.039 0.000 1.100 191 I CA 0.438 61.649 61.300 -0.148 0.000 1.374 191 I CB -0.119 37.580 38.000 -0.502 0.000 1.057 191 I HN 0.017 nan 8.210 nan 0.000 0.413 192 L N 0.660 121.846 121.223 -0.063 0.000 2.093 192 L HA -0.219 4.122 4.340 0.000 0.000 0.208 192 L C 2.487 179.339 176.870 -0.029 0.000 1.085 192 L CA 1.803 56.626 54.840 -0.028 0.000 0.755 192 L CB -0.685 41.356 42.059 -0.030 0.000 0.904 192 L HN 0.224 nan 8.230 nan 0.000 0.435 193 Q N -1.229 118.537 119.800 -0.057 0.000 2.135 193 Q HA -0.181 4.160 4.340 0.000 0.000 0.204 193 Q C 2.036 177.960 176.000 -0.127 0.000 0.981 193 Q CA 2.000 57.755 55.803 -0.079 0.000 0.856 193 Q CB -0.175 28.509 28.738 -0.090 0.000 0.902 193 Q HN 0.497 nan 8.270 nan 0.000 0.425 194 V N -0.444 119.339 119.914 -0.219 0.000 2.649 194 V HA -0.118 4.002 4.120 0.000 0.000 0.248 194 V C 2.102 178.165 176.094 -0.051 0.000 1.054 194 V CA 0.790 62.875 62.300 -0.358 0.000 1.073 194 V CB -0.068 31.151 31.823 -1.007 0.000 0.699 194 V HN 0.130 nan 8.190 nan 0.000 0.463 195 V N 0.190 120.136 119.914 0.054 0.000 2.427 195 V HA -0.196 3.924 4.120 0.000 0.000 0.248 195 V C 2.437 178.609 176.094 0.131 0.000 1.051 195 V CA 2.203 64.602 62.300 0.165 0.000 1.048 195 V CB -0.591 31.323 31.823 0.152 0.000 0.666 195 V HN 0.565 nan 8.190 nan 0.000 0.456 196 S N -0.647 115.093 115.700 0.068 0.000 2.507 196 S HA -0.130 4.340 4.470 0.000 0.000 0.235 196 S C 1.625 176.275 174.600 0.083 0.000 0.988 196 S CA 0.783 59.019 58.200 0.060 0.000 0.944 196 S CB -0.199 63.015 63.200 0.024 0.000 0.762 196 S HN 0.687 nan 8.310 nan 0.000 0.526 197 Q N -0.332 119.536 119.800 0.113 0.000 2.247 197 Q HA 0.304 4.644 4.340 0.000 0.000 0.204 197 Q C 1.174 177.385 176.000 0.352 0.000 0.872 197 Q CA 0.224 56.128 55.803 0.168 0.000 0.951 197 Q CB 0.765 29.546 28.738 0.072 0.000 1.099 197 Q HN 0.552 nan 8.270 nan 0.000 0.501 198 G N 0.006 109.008 108.800 0.338 0.000 2.176 198 G HA2 -0.200 3.760 3.960 0.000 0.000 0.232 198 G HA3 -0.200 3.760 3.960 0.000 0.000 0.232 198 G C -0.407 174.754 174.900 0.436 0.000 0.986 198 G CA -0.425 44.883 45.100 0.346 0.000 0.643 198 G HN 0.190 nan 8.290 nan 0.000 0.522 199 W N 1.160 122.613 121.300 0.255 0.000 2.166 199 W HA 0.757 5.417 4.660 0.000 0.000 0.364 199 W C 0.762 177.480 176.519 0.331 0.000 1.344 199 W CA -0.575 56.978 57.345 0.347 0.000 1.471 199 W CB 0.599 30.213 29.460 0.258 0.000 1.220 199 W HN -0.101 nan 8.180 nan 0.000 0.666 200 K N 0.826 121.650 120.400 0.707 0.000 2.281 200 K HA 0.429 4.749 4.320 0.000 0.000 0.242 200 K C -1.742 175.339 176.600 0.803 0.000 0.971 200 K CA -1.152 55.514 56.287 0.632 0.000 0.834 200 K CB 2.342 35.196 32.500 0.591 0.000 1.181 200 K HN 0.492 nan 8.250 nan 0.000 0.435 201 Y N 0.773 121.365 120.300 0.486 0.000 2.462 201 Y HA 0.593 5.143 4.550 0.000 0.000 0.346 201 Y C -1.743 174.255 175.900 0.165 0.000 0.976 201 Y CA -1.356 56.949 58.100 0.342 0.000 1.044 201 Y CB 1.421 39.998 38.460 0.194 0.000 1.230 201 Y HN 0.567 nan 8.280 nan 0.000 0.455 202 F N 5.940 125.197 119.950 -1.155 0.000 2.881 202 F HA 0.342 4.869 4.527 0.000 0.000 0.348 202 F C -0.989 174.213 175.800 -0.997 0.000 1.240 202 F CA -1.221 56.094 58.000 -1.141 0.000 1.130 202 F CB 0.985 39.044 39.000 -1.568 0.000 1.417 202 F HN 0.643 nan 8.300 nan 0.000 0.585 203 K N 5.193 124.709 120.400 -1.474 0.000 4.418 203 K HA -0.127 4.194 4.320 0.000 0.000 0.285 203 K C 0.954 177.211 176.600 -0.572 0.000 0.874 203 K CA 1.177 56.896 56.287 -0.946 0.000 0.844 203 K CB -1.296 30.514 32.500 -1.151 0.000 1.691 203 K HN 1.554 nan 8.250 nan 0.000 0.433 204 G N -0.055 108.533 108.800 -0.352 0.000 2.205 204 G HA2 -0.302 3.659 3.960 0.000 0.000 0.261 204 G HA3 -0.302 3.659 3.960 0.000 0.000 0.261 204 G C -0.144 174.671 174.900 -0.140 0.000 0.980 204 G CA 0.323 45.386 45.100 -0.062 0.000 0.632 204 G HN 0.520 nan 8.290 nan 0.000 0.533 205 N N -0.484 117.994 118.700 -0.370 0.000 2.240 205 N HA 0.672 5.412 4.740 0.000 0.000 0.302 205 N C -1.217 174.065 175.510 -0.379 0.000 1.106 205 N CA -0.452 52.379 53.050 -0.364 0.000 0.778 205 N CB 1.327 39.572 38.487 -0.404 0.000 1.431 205 N HN -0.028 nan 8.380 nan 0.000 0.479 206 F N 1.304 121.248 119.950 -0.010 0.000 2.404 206 F HA 0.444 4.971 4.527 0.000 0.000 0.339 206 F C -0.105 175.779 175.800 0.139 0.000 1.105 206 F CA -0.340 57.799 58.000 0.232 0.000 1.087 206 F CB 0.617 39.790 39.000 0.287 0.000 1.143 206 F HN 0.301 nan 8.300 nan 0.000 0.491 207 Y N 1.423 122.189 120.300 0.777 0.000 2.499 207 Y HA 0.437 4.987 4.550 0.000 0.000 0.347 207 Y C -1.176 174.960 175.900 0.393 0.000 0.987 207 Y CA -1.212 57.206 58.100 0.531 0.000 1.044 207 Y CB 1.808 40.574 38.460 0.510 0.000 1.245 207 Y HN 0.470 nan 8.280 nan 0.000 0.461 208 Y N 3.242 123.476 120.300 -0.109 0.000 2.338 208 Y HA 0.519 5.070 4.550 0.000 0.000 0.328 208 Y C -1.767 173.910 175.900 -0.372 0.000 0.965 208 Y CA -1.810 55.970 58.100 -0.533 0.000 1.208 208 Y CB 0.461 38.082 38.460 -1.399 0.000 1.132 208 Y HN 0.516 nan 8.280 nan 0.000 0.469 209 F N 5.007 124.512 119.950 -0.742 0.000 2.371 209 F HA 0.307 4.834 4.527 0.000 0.000 0.363 209 F C 0.884 176.171 175.800 -0.854 0.000 1.122 209 F CA -0.701 56.908 58.000 -0.652 0.000 1.129 209 F CB 0.954 39.622 39.000 -0.554 0.000 1.173 209 F HN 0.528 nan 8.300 nan 0.000 0.489 210 S N 3.774 119.045 115.700 -0.715 0.000 2.600 210 S HA 0.337 4.807 4.470 0.000 0.000 0.265 210 S C 0.483 174.826 174.600 -0.427 0.000 1.325 210 S CA -0.570 57.100 58.200 -0.884 0.000 1.002 210 S CB 1.010 63.262 63.200 -1.579 0.000 0.921 210 S HN 0.730 nan 8.310 nan 0.000 0.554 211 L N 0.506 121.538 121.223 -0.317 0.000 2.701 211 L HA 0.513 4.853 4.340 0.000 0.000 0.238 211 L C 0.468 177.266 176.870 -0.122 0.000 1.106 211 L CA 0.076 54.819 54.840 -0.162 0.000 0.898 211 L CB 0.187 42.195 42.059 -0.085 0.000 1.188 211 L HN 0.631 nan 8.230 nan 0.000 0.508 212 I N 1.439 121.926 120.570 -0.138 0.000 2.404 212 I HA 0.383 4.553 4.170 0.000 0.000 0.293 212 I C -2.439 173.684 176.117 0.010 0.000 0.992 212 I CA -2.183 59.092 61.300 -0.041 0.000 1.149 212 I CB 2.509 40.520 38.000 0.019 0.000 1.315 212 I HN -0.220 nan 8.210 nan 0.000 0.446 213 P HA 0.408 nan 4.420 nan 0.000 0.282 213 P C -1.629 175.788 177.300 0.195 0.000 1.249 213 P CA -0.473 62.697 63.100 0.116 0.000 0.806 213 P CB 0.877 32.588 31.700 0.018 0.000 0.984 214 K N -0.311 120.275 120.400 0.309 0.000 2.522 214 K HA 0.459 4.779 4.320 0.000 0.000 0.275 214 K C -0.283 176.526 176.600 0.349 0.000 1.006 214 K CA -0.802 55.622 56.287 0.228 0.000 0.890 214 K CB 1.503 34.049 32.500 0.077 0.000 1.475 214 K HN 0.438 nan 8.250 nan 0.000 0.441 215 T N -2.323 112.368 114.554 0.227 0.000 2.802 215 T HA -0.012 4.338 4.350 0.000 0.000 0.305 215 T C 0.984 175.689 174.700 0.009 0.000 1.053 215 T CA -0.300 61.954 62.100 0.256 0.000 1.058 215 T CB 0.461 69.434 68.868 0.175 0.000 0.988 215 T HN 0.784 nan 8.240 nan 0.000 0.539 216 W N 1.029 121.980 121.300 -0.581 0.000 2.317 216 W HA -0.241 4.419 4.660 0.000 0.000 0.318 216 W C 2.129 178.417 176.519 -0.386 0.000 1.227 216 W CA 1.537 58.261 57.345 -1.035 0.000 1.269 216 W CB -0.579 28.140 29.460 -1.235 0.000 1.155 216 W HN 0.855 nan 8.180 nan 0.000 0.484 217 Y N 0.661 120.950 120.300 -0.018 0.000 2.220 217 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 217 Y C 2.632 178.412 175.900 -0.200 0.000 1.129 217 Y CA 2.318 60.373 58.100 -0.075 0.000 1.161 217 Y CB -0.862 37.684 38.460 0.144 0.000 0.997 217 Y HN -0.154 nan 8.280 nan 0.000 0.522 218 S N 0.266 115.867 115.700 -0.164 0.000 2.368 218 S HA -0.223 4.248 4.470 0.000 0.000 0.225 218 S C 2.272 176.635 174.600 -0.395 0.000 1.030 218 S CA 1.094 59.154 58.200 -0.232 0.000 0.999 218 S CB -0.797 62.370 63.200 -0.055 0.000 0.844 218 S HN 0.645 nan 8.310 nan 0.000 0.459 219 A N 1.494 123.991 122.820 -0.538 0.000 1.883 219 A HA -0.197 4.123 4.320 0.000 0.000 0.217 219 A C 2.013 179.125 177.584 -0.786 0.000 1.186 219 A CA 2.108 53.529 52.037 -1.026 0.000 0.624 219 A CB -0.771 17.616 19.000 -1.021 0.000 0.822 219 A HN 0.508 nan 8.150 nan 0.000 0.444 220 E N 0.135 119.894 120.200 -0.735 0.000 2.118 220 E HA -0.231 4.119 4.350 0.000 0.000 0.195 220 E C 2.035 178.392 176.600 -0.405 0.000 0.992 220 E CA 2.011 58.052 56.400 -0.598 0.000 0.804 220 E CB -0.389 28.832 29.700 -0.798 0.000 0.741 220 E HN 0.738 nan 8.360 nan 0.000 0.458 221 Q N -0.992 118.517 119.800 -0.484 0.000 2.083 221 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 221 Q C 2.036 177.937 176.000 -0.165 0.000 0.969 221 Q CA 1.370 56.975 55.803 -0.330 0.000 0.838 221 Q CB -0.319 28.196 28.738 -0.372 0.000 0.900 221 Q HN 0.427 nan 8.270 nan 0.000 0.436 222 F N 0.565 120.337 119.950 -0.297 0.000 2.095 222 F HA -0.324 4.203 4.527 0.000 0.000 0.298 222 F C 2.074 177.818 175.800 -0.093 0.000 1.104 222 F CA 1.289 59.190 58.000 -0.165 0.000 1.232 222 F CB -0.251 38.654 39.000 -0.159 0.000 0.987 222 F HN 0.085 nan 8.300 nan 0.000 0.475 223 c N -0.175 118.536 118.600 0.186 0.000 2.413 223 c HA -0.171 4.399 4.570 0.000 0.000 0.277 223 c C 2.798 176.855 174.090 -0.054 0.000 1.228 223 c CA 1.158 57.576 56.329 0.149 0.000 1.731 223 c CB -1.198 41.383 42.510 0.118 0.000 2.042 223 c HN 0.450 nan 8.230 nan 0.000 0.468 224 V N 1.773 121.607 119.914 -0.132 0.000 2.392 224 V HA -0.202 3.918 4.120 0.000 0.000 0.249 224 V C 2.571 178.566 176.094 -0.165 0.000 1.059 224 V CA 2.508 64.697 62.300 -0.186 0.000 1.051 224 V CB -0.853 30.885 31.823 -0.141 0.000 0.658 224 V HN 0.793 nan 8.190 nan 0.000 0.455 225 S N -0.206 115.383 115.700 -0.185 0.000 2.555 225 S HA -0.054 4.416 4.470 0.000 0.000 0.230 225 S C 1.514 175.976 174.600 -0.229 0.000 0.978 225 S CA 0.441 58.518 58.200 -0.206 0.000 0.934 225 S CB -0.140 62.914 63.200 -0.244 0.000 0.766 225 S HN 0.513 nan 8.310 nan 0.000 0.533 226 R N 1.329 121.706 120.500 -0.205 0.000 2.586 226 R HA 0.311 4.651 4.340 0.000 0.000 0.336 226 R C -0.063 176.213 176.300 -0.041 0.000 1.060 226 R CA -0.147 55.889 56.100 -0.107 0.000 1.079 226 R CB -0.958 29.349 30.300 0.012 0.000 1.317 226 R HN 0.359 nan 8.270 nan 0.000 0.568 227 N N 1.013 119.655 118.700 -0.097 0.000 2.747 227 N HA -0.166 4.574 4.740 0.000 0.000 0.249 227 N C -0.864 174.594 175.510 -0.086 0.000 1.107 227 N CA 1.158 54.146 53.050 -0.103 0.000 0.707 227 N CB -0.740 37.686 38.487 -0.102 0.000 1.054 227 N HN 0.528 nan 8.380 nan 0.000 0.555 228 S N -2.103 113.534 115.700 -0.106 0.000 2.776 228 S HA 0.704 5.174 4.470 0.000 0.000 0.292 228 S C -0.861 173.568 174.600 -0.285 0.000 1.187 228 S CA -0.899 57.254 58.200 -0.079 0.000 0.834 228 S CB 2.879 66.198 63.200 0.199 0.000 1.199 228 S HN 0.173 nan 8.310 nan 0.000 0.514 229 H N -0.614 118.514 119.070 0.097 0.000 2.907 229 H HA 0.502 5.058 4.556 0.000 0.000 0.361 229 H C -0.627 174.749 175.328 0.079 0.000 1.194 229 H CA -0.789 55.295 56.048 0.060 0.000 1.152 229 H CB 1.199 31.001 29.762 0.067 0.000 1.867 229 H HN 0.528 nan 8.280 nan 0.000 0.561 230 L N 1.378 122.706 121.223 0.175 0.000 2.525 230 L HA -0.053 4.287 4.340 0.000 0.000 0.278 230 L C 1.247 178.238 176.870 0.201 0.000 1.218 230 L CA 0.533 55.460 54.840 0.144 0.000 0.878 230 L CB 0.227 42.295 42.059 0.014 0.000 1.127 230 L HN 0.521 nan 8.230 nan 0.000 0.492 231 T N 2.448 117.108 114.554 0.176 0.000 2.940 231 T HA 0.121 4.472 4.350 0.000 0.000 0.309 231 T C 0.436 175.135 174.700 -0.001 0.000 1.056 231 T CA -0.461 61.714 62.100 0.125 0.000 1.137 231 T CB 0.403 69.380 68.868 0.183 0.000 0.976 231 T HN 0.776 nan 8.240 nan 0.000 0.547 232 S N 2.897 118.440 115.700 -0.261 0.000 2.730 232 S HA 0.740 5.210 4.470 0.000 0.000 0.284 232 S C -0.635 173.430 174.600 -0.891 0.000 1.153 232 S CA -0.853 56.679 58.200 -1.113 0.000 0.995 232 S CB 1.365 63.904 63.200 -1.103 0.000 1.058 232 S HN 0.578 nan 8.310 nan 0.000 0.552 233 V N 1.205 120.382 119.914 -1.228 0.000 2.531 233 V HA 0.559 4.680 4.120 0.000 0.000 0.301 233 V C 0.587 176.621 176.094 -0.099 0.000 1.034 233 V CA -0.234 61.896 62.300 -0.283 0.000 0.865 233 V CB 1.342 33.268 31.823 0.172 0.000 0.995 233 V HN 1.184 nan 8.190 nan 0.000 0.424 234 T N -1.381 113.161 114.554 -0.020 0.000 3.058 234 T HA 0.397 4.747 4.350 0.000 0.000 0.278 234 T C 0.266 175.034 174.700 0.114 0.000 0.974 234 T CA 0.363 62.491 62.100 0.047 0.000 0.893 234 T CB 0.168 69.034 68.868 -0.003 0.000 1.138 234 T HN 0.990 nan 8.240 nan 0.000 0.529 235 S N -0.487 115.287 115.700 0.124 0.000 2.611 235 S HA 0.365 4.835 4.470 0.000 0.000 0.270 235 S C 0.137 174.805 174.600 0.112 0.000 1.131 235 S CA -0.935 57.358 58.200 0.155 0.000 0.826 235 S CB 1.156 64.424 63.200 0.112 0.000 1.095 235 S HN 0.019 nan 8.310 nan 0.000 0.461 236 E N 1.237 121.556 120.200 0.199 0.000 2.118 236 E HA -0.162 4.188 4.350 0.000 0.000 0.195 236 E C 2.136 178.763 176.600 0.044 0.000 0.992 236 E CA 1.747 58.235 56.400 0.148 0.000 0.804 236 E CB -0.214 29.608 29.700 0.203 0.000 0.741 236 E HN 0.755 nan 8.360 nan 0.000 0.458 237 S N 0.875 116.631 115.700 0.093 0.000 2.368 237 S HA -0.228 4.242 4.470 0.000 0.000 0.224 237 S C 2.050 176.709 174.600 0.099 0.000 1.029 237 S CA 1.365 59.643 58.200 0.130 0.000 0.988 237 S CB -0.217 63.122 63.200 0.231 0.000 0.838 237 S HN 0.277 nan 8.310 nan 0.000 0.462 238 E N 0.980 121.276 120.200 0.159 0.000 2.077 238 E HA -0.261 4.089 4.350 0.000 0.000 0.193 238 E C 2.319 178.875 176.600 -0.075 0.000 0.989 238 E CA 1.333 57.805 56.400 0.120 0.000 0.800 238 E CB -0.280 29.523 29.700 0.172 0.000 0.746 238 E HN 0.608 nan 8.360 nan 0.000 0.452 239 Q N 1.171 120.873 119.800 -0.163 0.000 2.096 239 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 239 Q C 1.893 177.793 176.000 -0.165 0.000 0.982 239 Q CA 2.254 57.893 55.803 -0.272 0.000 0.850 239 Q CB -0.186 28.107 28.738 -0.742 0.000 0.901 239 Q HN 0.426 nan 8.270 nan 0.000 0.422 240 E N -1.103 118.994 120.200 -0.172 0.000 2.051 240 E HA -0.207 4.143 4.350 0.000 0.000 0.192 240 E C 1.784 178.024 176.600 -0.601 0.000 0.991 240 E CA 1.149 57.343 56.400 -0.344 0.000 0.799 240 E CB -0.419 29.163 29.700 -0.198 0.000 0.748 240 E HN 0.472 nan 8.360 nan 0.000 0.449 241 F N 1.682 121.229 119.950 -0.673 0.000 2.065 241 F HA -0.237 4.290 4.527 0.000 0.000 0.298 241 F C 1.918 177.354 175.800 -0.606 0.000 1.112 241 F CA 1.689 59.184 58.000 -0.842 0.000 1.212 241 F CB -0.483 37.608 39.000 -1.515 0.000 0.975 241 F HN 0.022 nan 8.300 nan 0.000 0.476 242 L N -0.479 120.326 121.223 -0.696 0.000 1.989 242 L HA -0.266 4.075 4.340 0.000 0.000 0.211 242 L C 2.702 179.349 176.870 -0.372 0.000 1.071 242 L CA 2.064 56.563 54.840 -0.568 0.000 0.749 242 L CB -1.376 40.533 42.059 -0.250 0.000 0.890 242 L HN 0.476 nan 8.230 nan 0.000 0.431 243 Y N 0.265 120.401 120.300 -0.274 0.000 2.242 243 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 243 Y C 2.312 178.084 175.900 -0.213 0.000 1.137 243 Y CA 0.849 58.839 58.100 -0.183 0.000 1.181 243 Y CB -0.753 37.626 38.460 -0.134 0.000 0.989 243 Y HN -0.042 nan 8.280 nan 0.000 0.527 244 K N 0.047 119.985 120.400 -0.770 0.000 2.025 244 K HA -0.094 4.227 4.320 0.000 0.000 0.207 244 K C 1.994 178.329 176.600 -0.441 0.000 1.049 244 K CA 1.949 57.894 56.287 -0.571 0.000 0.933 244 K CB -0.394 31.711 32.500 -0.659 0.000 0.714 244 K HN 0.369 nan 8.250 nan 0.000 0.438 245 T N 1.132 115.294 114.554 -0.653 0.000 2.867 245 T HA -0.068 4.282 4.350 0.000 0.000 0.268 245 T C 1.937 176.247 174.700 -0.650 0.000 1.057 245 T CA 1.068 62.692 62.100 -0.794 0.000 1.136 245 T CB -0.142 67.903 68.868 -1.371 0.000 0.874 245 T HN 0.287 nan 8.240 nan 0.000 0.466 246 A N 0.999 123.599 122.820 -0.367 0.000 2.024 246 A HA 0.288 4.608 4.320 0.000 0.000 0.220 246 A C 2.158 179.772 177.584 0.050 0.000 1.164 246 A CA 1.363 53.349 52.037 -0.085 0.000 0.643 246 A CB -1.280 17.770 19.000 0.083 0.000 0.806 246 A HN 0.810 nan 8.150 nan 0.000 0.451 247 G N -2.313 106.454 108.800 -0.055 0.000 2.283 247 G HA2 0.116 4.076 3.960 0.000 0.000 0.280 247 G HA3 0.116 4.076 3.960 0.000 0.000 0.280 247 G C 1.489 176.400 174.900 0.018 0.000 1.029 247 G CA 1.055 46.132 45.100 -0.037 0.000 0.840 247 G HN 2.146 nan 8.290 nan 0.000 0.505 248 G N -2.202 106.629 108.800 0.052 0.000 2.175 248 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 248 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 248 G C 0.423 175.338 174.900 0.026 0.000 0.982 248 G CA 0.475 45.594 45.100 0.033 0.000 0.641 248 G HN 1.235 nan 8.290 nan 0.000 0.527 249 L N 0.523 121.783 121.223 0.061 0.000 2.375 249 L HA 0.648 4.988 4.340 0.000 0.000 0.268 249 L C 0.826 177.662 176.870 -0.057 0.000 1.058 249 L CA -1.121 53.697 54.840 -0.036 0.000 0.803 249 L CB 1.313 43.296 42.059 -0.126 0.000 1.212 249 L HN 0.014 nan 8.230 nan 0.000 0.451 250 I N 1.178 121.620 120.570 -0.214 0.000 2.331 250 I HA 0.236 4.406 4.170 0.000 0.000 0.292 250 I C -1.071 174.795 176.117 -0.419 0.000 0.998 250 I CA -0.203 60.933 61.300 -0.273 0.000 1.267 250 I CB 0.621 38.374 38.000 -0.412 0.000 1.386 250 I HN 0.342 nan 8.210 nan 0.000 0.476 251 Y N 3.977 124.162 120.300 -0.192 0.000 2.376 251 Y HA 0.297 4.847 4.550 0.000 0.000 0.340 251 Y C -0.396 175.470 175.900 -0.057 0.000 0.965 251 Y CA -0.733 57.311 58.100 -0.094 0.000 1.078 251 Y CB 1.294 39.721 38.460 -0.055 0.000 1.193 251 Y HN 0.491 nan 8.280 nan 0.000 0.452 252 W N 5.684 127.130 121.300 0.244 0.000 2.223 252 W HA 0.342 5.002 4.660 0.000 0.000 0.334 252 W C 0.346 176.998 176.519 0.221 0.000 1.334 252 W CA -0.241 57.261 57.345 0.263 0.000 1.246 252 W CB 0.393 30.054 29.460 0.335 0.000 1.184 252 W HN 0.395 nan 8.180 nan 0.000 0.563 253 I N -0.530 120.350 120.570 0.518 0.000 3.522 253 I HA 0.737 4.907 4.170 0.000 0.000 0.292 253 I C 1.275 177.695 176.117 0.505 0.000 1.147 253 I CA -1.112 60.409 61.300 0.367 0.000 1.032 253 I CB 0.879 39.008 38.000 0.215 0.000 1.337 253 I HN 0.488 nan 8.210 nan 0.000 0.496 254 G N 1.311 110.442 108.800 0.551 0.000 2.882 254 G HA2 0.173 4.133 3.960 0.000 0.000 0.206 254 G HA3 0.173 4.133 3.960 0.000 0.000 0.206 254 G C 0.540 175.857 174.900 0.696 0.000 1.155 254 G CA -0.159 45.350 45.100 0.683 0.000 0.800 254 G HN 0.362 nan 8.290 nan 0.000 0.524 255 L N 1.242 122.699 121.223 0.390 0.000 2.477 255 L HA 0.339 4.679 4.340 0.000 0.000 0.272 255 L C 0.406 177.389 176.870 0.189 0.000 1.157 255 L CA 0.154 54.991 54.840 -0.005 0.000 0.889 255 L CB 1.162 43.017 42.059 -0.341 0.000 1.158 255 L HN -0.025 nan 8.230 nan 0.000 0.473 256 T N 4.253 118.872 114.554 0.109 0.000 2.952 256 T HA 0.260 4.610 4.350 0.000 0.000 0.305 256 T C -0.930 173.533 174.700 -0.394 0.000 1.064 256 T CA -0.807 61.147 62.100 -0.245 0.000 1.008 256 T CB 1.204 69.791 68.868 -0.469 0.000 1.078 256 T HN 0.526 nan 8.240 nan 0.000 0.459 257 K N 3.547 123.482 120.400 -0.774 0.000 2.339 257 K HA 0.727 5.047 4.320 0.000 0.000 0.264 257 K C -0.718 175.557 176.600 -0.543 0.000 0.986 257 K CA -0.684 55.010 56.287 -0.989 0.000 0.866 257 K CB 1.160 32.657 32.500 -1.672 0.000 1.103 257 K HN 0.667 nan 8.250 nan 0.000 0.441 258 A N 3.446 126.009 122.820 -0.428 0.000 2.260 258 A HA 0.625 4.945 4.320 0.000 0.000 0.312 258 A C 0.238 177.652 177.584 -0.284 0.000 1.321 258 A CA 0.303 52.149 52.037 -0.318 0.000 0.928 258 A CB 0.094 18.955 19.000 -0.231 0.000 1.158 258 A HN 1.024 nan 8.150 nan 0.000 0.542 259 G N 1.484 110.097 108.800 -0.312 0.000 2.733 259 G HA2 -0.048 3.912 3.960 0.000 0.000 0.686 259 G HA3 -0.048 3.912 3.960 0.000 0.000 0.686 259 G C 0.377 175.167 174.900 -0.184 0.000 1.373 259 G CA 0.138 45.088 45.100 -0.250 0.000 0.838 259 G HN 1.207 nan 8.290 nan 0.000 0.588 260 M N 0.151 119.689 119.600 -0.105 0.000 2.358 260 M HA 0.070 4.550 4.480 0.000 0.000 0.264 260 M C 2.096 178.375 176.300 -0.035 0.000 1.064 260 M CA 2.406 57.726 55.300 0.034 0.000 1.093 260 M CB -0.064 32.548 32.600 0.020 0.000 1.401 260 M HN 0.613 nan 8.290 nan 0.000 0.440 261 E N -0.711 119.441 120.200 -0.080 0.000 2.340 261 E HA 0.191 4.542 4.350 0.000 0.000 0.198 261 E C 1.035 177.558 176.600 -0.128 0.000 0.961 261 E CA 0.489 56.837 56.400 -0.087 0.000 0.905 261 E CB -0.234 29.426 29.700 -0.066 0.000 0.884 261 E HN 0.465 nan 8.360 nan 0.000 0.491 262 G N 2.015 110.718 108.800 -0.163 0.000 2.818 262 G HA2 -0.099 3.861 3.960 0.000 0.000 0.235 262 G HA3 -0.099 3.861 3.960 0.000 0.000 0.235 262 G C 0.107 174.846 174.900 -0.268 0.000 1.244 262 G CA -0.129 44.853 45.100 -0.198 0.000 0.853 262 G HN -0.038 nan 8.290 nan 0.000 0.596 263 D N -0.648 119.615 120.400 -0.228 0.000 2.354 263 D HA 0.161 4.801 4.640 0.000 0.000 0.247 263 D C -0.205 175.855 176.300 -0.400 0.000 1.138 263 D CA 0.272 54.138 54.000 -0.223 0.000 0.958 263 D CB 0.864 41.605 40.800 -0.099 0.000 1.144 263 D HN 0.369 nan 8.370 nan 0.000 0.458 264 W N 0.755 121.793 121.300 -0.437 0.000 2.261 264 W HA 0.246 4.906 4.660 0.000 0.000 0.323 264 W C 0.745 176.668 176.519 -0.994 0.000 1.243 264 W CA -0.162 56.747 57.345 -0.727 0.000 1.210 264 W CB 0.825 29.754 29.460 -0.886 0.000 1.149 264 W HN 0.174 nan 8.180 nan 0.000 0.562 265 S N 1.396 116.833 115.700 -0.438 0.000 2.627 265 S HA 0.606 5.076 4.470 0.000 0.000 0.283 265 S C -1.467 173.028 174.600 -0.175 0.000 1.127 265 S CA -1.219 56.822 58.200 -0.265 0.000 0.863 265 S CB 1.090 64.249 63.200 -0.068 0.000 1.121 265 S HN 0.452 nan 8.310 nan 0.000 0.479 266 W N 0.770 122.221 121.300 0.252 0.000 2.365 266 W HA 0.532 5.193 4.660 0.000 0.000 0.316 266 W C 1.484 178.101 176.519 0.163 0.000 1.164 266 W CA -0.698 56.787 57.345 0.234 0.000 1.204 266 W CB 1.492 31.093 29.460 0.233 0.000 1.213 266 W HN 0.604 nan 8.180 nan 0.000 0.539 267 V N 2.948 123.141 119.914 0.464 0.000 2.427 267 V HA -0.261 3.859 4.120 0.000 0.000 0.248 267 V C 1.709 177.798 176.094 -0.008 0.000 1.051 267 V CA 2.591 65.051 62.300 0.265 0.000 1.048 267 V CB -0.401 31.614 31.823 0.320 0.000 0.666 267 V HN 0.731 nan 8.190 nan 0.000 0.456 268 D N -1.694 118.711 120.400 0.009 0.000 2.378 268 D HA -0.090 4.550 4.640 0.000 0.000 0.227 268 D C 0.922 177.206 176.300 -0.027 0.000 1.012 268 D CA 0.821 54.701 54.000 -0.200 0.000 0.905 268 D CB -0.393 40.429 40.800 0.036 0.000 0.895 268 D HN 0.534 nan 8.370 nan 0.000 0.532 269 D N -1.252 119.208 120.400 0.101 0.000 3.077 269 D HA -0.148 4.492 4.640 0.000 0.000 0.212 269 D C -0.604 175.809 176.300 0.189 0.000 1.125 269 D CA 1.017 55.102 54.000 0.142 0.000 0.970 269 D CB -1.868 38.975 40.800 0.071 0.000 1.110 269 D HN 0.282 nan 8.370 nan 0.000 0.419 270 T N 1.952 116.635 114.554 0.215 0.000 2.934 270 T HA 0.204 4.554 4.350 0.000 0.000 0.306 270 T C -2.185 172.746 174.700 0.384 0.000 1.042 270 T CA -0.404 61.820 62.100 0.206 0.000 1.145 270 T CB 0.991 69.876 68.868 0.029 0.000 0.982 270 T HN -0.037 nan 8.240 nan 0.000 0.544 271 P HA 0.100 nan 4.420 nan 0.000 0.265 271 P C -0.752 176.856 177.300 0.514 0.000 1.193 271 P CA -0.190 63.114 63.100 0.341 0.000 0.765 271 P CB 0.198 32.031 31.700 0.223 0.000 0.823 272 F N 3.727 123.893 119.950 0.361 0.000 2.390 272 F HA 0.248 4.775 4.527 0.000 0.000 0.361 272 F C 0.660 176.636 175.800 0.294 0.000 1.124 272 F CA -0.736 57.480 58.000 0.361 0.000 1.149 272 F CB 0.188 39.262 39.000 0.123 0.000 1.160 272 F HN 0.159 nan 8.300 nan 0.000 0.501 273 N N 6.104 124.779 118.700 -0.043 0.000 2.402 273 N HA -0.012 4.728 4.740 0.000 0.000 0.259 273 N C 1.045 176.483 175.510 -0.119 0.000 1.167 273 N CA 0.373 53.413 53.050 -0.018 0.000 0.949 273 N CB 0.670 39.169 38.487 0.020 0.000 1.212 273 N HN 0.806 nan 8.380 nan 0.000 0.493 274 K N 2.261 122.754 120.400 0.155 0.000 2.063 274 K HA -0.088 4.232 4.320 0.000 0.000 0.208 274 K C 1.263 177.967 176.600 0.173 0.000 1.048 274 K CA 1.253 57.727 56.287 0.312 0.000 0.928 274 K CB 0.312 33.009 32.500 0.329 0.000 0.713 274 K HN 0.353 nan 8.250 nan 0.000 0.442 275 V N 0.568 120.530 119.914 0.081 0.000 2.599 275 V HA -0.139 3.981 4.120 0.000 0.000 0.245 275 V C 2.365 178.427 176.094 -0.053 0.000 1.046 275 V CA 1.339 63.658 62.300 0.032 0.000 1.065 275 V CB -0.213 31.626 31.823 0.025 0.000 0.703 275 V HN 0.419 nan 8.190 nan 0.000 0.464 276 Q N 0.560 120.309 119.800 -0.086 0.000 2.084 276 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 276 Q C 2.067 177.820 176.000 -0.412 0.000 0.978 276 Q CA 2.116 57.797 55.803 -0.204 0.000 0.844 276 Q CB -0.100 28.579 28.738 -0.097 0.000 0.898 276 Q HN 0.597 nan 8.270 nan 0.000 0.426 277 S N 0.210 115.776 115.700 -0.222 0.000 2.607 277 S HA 0.090 4.560 4.470 0.000 0.000 0.224 277 S C 1.527 176.095 174.600 -0.054 0.000 0.969 277 S CA 0.458 58.566 58.200 -0.154 0.000 0.927 277 S CB 0.160 63.337 63.200 -0.038 0.000 0.772 277 S HN 0.486 nan 8.310 nan 0.000 0.533 278 A N 2.372 125.184 122.820 -0.013 0.000 2.067 278 A HA -0.045 4.275 4.320 0.000 0.000 0.217 278 A C 1.997 179.586 177.584 0.009 0.000 1.156 278 A CA 0.645 52.784 52.037 0.169 0.000 0.683 278 A CB -0.281 18.774 19.000 0.091 0.000 0.808 278 A HN 0.615 nan 8.150 nan 0.000 0.455 279 R N -2.156 118.158 120.500 -0.311 0.000 2.310 279 R HA 0.209 4.549 4.340 0.000 0.000 0.202 279 R C 0.310 176.402 176.300 -0.347 0.000 0.933 279 R CA 0.461 56.367 56.100 -0.325 0.000 1.054 279 R CB -0.296 29.777 30.300 -0.378 0.000 0.985 279 R HN 0.285 nan 8.270 nan 0.000 0.489 280 F N -0.572 119.099 119.950 -0.465 0.000 2.721 280 F HA 0.334 4.862 4.527 0.000 0.000 0.301 280 F C 0.101 175.312 175.800 -0.982 0.000 1.096 280 F CA -1.684 55.747 58.000 -0.948 0.000 1.308 280 F CB -0.225 37.733 39.000 -1.737 0.000 1.086 280 F HN -0.050 nan 8.300 nan 0.000 0.587 281 W N 0.969 122.102 121.300 -0.279 0.000 2.251 281 W HA 0.417 5.077 4.660 0.000 0.000 0.329 281 W C 0.353 176.830 176.519 -0.070 0.000 1.234 281 W CA -0.727 56.583 57.345 -0.059 0.000 1.228 281 W CB 0.294 29.764 29.460 0.017 0.000 1.135 281 W HN -0.292 nan 8.180 nan 0.000 0.576 282 I N 4.897 125.612 120.570 0.242 0.000 2.752 282 I HA -0.054 4.116 4.170 0.000 0.000 0.289 282 I C -1.683 174.505 176.117 0.118 0.000 1.197 282 I CA -1.451 59.922 61.300 0.121 0.000 1.432 282 I CB 0.028 38.092 38.000 0.106 0.000 1.359 282 I HN -0.019 nan 8.210 nan 0.000 0.571 283 P HA -0.031 nan 4.420 nan 0.000 0.258 283 P C 0.722 178.036 177.300 0.023 0.000 1.172 283 P CA 0.874 63.992 63.100 0.031 0.000 0.762 283 P CB 0.377 32.081 31.700 0.007 0.000 0.764 284 G N 1.721 110.523 108.800 0.004 0.000 2.195 284 G HA2 -0.160 3.800 3.960 0.000 0.000 0.224 284 G HA3 -0.160 3.800 3.960 0.000 0.000 0.224 284 G C 0.011 174.886 174.900 -0.040 0.000 0.990 284 G CA -0.403 44.687 45.100 -0.018 0.000 0.639 284 G HN 0.495 nan 8.290 nan 0.000 0.514 285 E N 0.908 121.092 120.200 -0.027 0.000 2.222 285 E HA 0.520 4.871 4.350 0.000 0.000 0.272 285 E C -2.676 173.620 176.600 -0.506 0.000 0.982 285 E CA -1.973 54.364 56.400 -0.105 0.000 0.842 285 E CB 1.560 31.356 29.700 0.161 0.000 1.144 285 E HN 0.126 nan 8.360 nan 0.000 0.397 286 P HA 0.100 nan 4.420 nan 0.000 0.276 286 P C 0.286 177.460 177.300 -0.211 0.000 1.235 286 P CA -0.218 62.560 63.100 -0.536 0.000 0.772 286 P CB 0.406 31.745 31.700 -0.603 0.000 0.871 287 N N 2.322 120.971 118.700 -0.085 0.000 2.280 287 N HA -0.064 4.677 4.740 0.000 0.000 0.192 287 N C 0.368 175.859 175.510 -0.032 0.000 1.109 287 N CA 0.028 53.049 53.050 -0.048 0.000 0.855 287 N CB -0.854 37.622 38.487 -0.018 0.000 0.974 287 N HN 0.195 nan 8.380 nan 0.000 0.482 288 N N 0.537 119.222 118.700 -0.024 0.000 2.707 288 N HA -0.217 4.523 4.740 0.000 0.000 0.253 288 N C -0.659 174.829 175.510 -0.036 0.000 0.998 288 N CA 0.758 53.778 53.050 -0.051 0.000 0.751 288 N CB -1.533 36.903 38.487 -0.086 0.000 0.920 288 N HN 0.613 nan 8.380 nan 0.000 0.539 289 A N 0.103 122.922 122.820 -0.002 0.000 2.561 289 A HA 0.437 4.757 4.320 0.000 0.000 0.251 289 A C 1.761 179.351 177.584 0.010 0.000 1.062 289 A CA 1.019 53.062 52.037 0.010 0.000 0.761 289 A CB -0.554 18.465 19.000 0.032 0.000 0.986 289 A HN 1.539 nan 8.150 nan 0.000 0.510 290 G N 2.451 111.255 108.800 0.007 0.000 2.162 290 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 290 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 290 G C 0.478 175.381 174.900 0.006 0.000 0.976 290 G CA 0.520 45.627 45.100 0.012 0.000 0.655 290 G HN 1.476 nan 8.290 nan 0.000 0.533 291 N N -0.981 117.708 118.700 -0.019 0.000 2.693 291 N HA -0.246 4.494 4.740 0.000 0.000 0.249 291 N C 0.377 175.880 175.510 -0.011 0.000 1.119 291 N CA 1.411 54.441 53.050 -0.034 0.000 0.717 291 N CB -0.591 37.896 38.487 -0.001 0.000 1.071 291 N HN 0.735 nan 8.380 nan 0.000 0.555 292 N N 0.764 119.447 118.700 -0.027 0.000 2.517 292 N HA 0.113 4.853 4.740 0.000 0.000 0.285 292 N C -1.420 174.087 175.510 -0.005 0.000 1.528 292 N CA -0.044 53.038 53.050 0.054 0.000 0.892 292 N CB 0.547 39.088 38.487 0.090 0.000 1.356 292 N HN 0.189 nan 8.380 nan 0.000 0.495 293 E N 0.117 120.170 120.200 -0.244 0.000 2.346 293 E HA 0.179 4.529 4.350 0.000 0.000 0.239 293 E C -0.661 175.766 176.600 -0.288 0.000 0.943 293 E CA -0.289 56.055 56.400 -0.094 0.000 0.751 293 E CB 0.583 30.309 29.700 0.044 0.000 1.241 293 E HN 0.450 nan 8.360 nan 0.000 0.423 294 H N -0.269 118.802 119.070 0.002 0.000 2.674 294 H HA 0.255 4.812 4.556 0.000 0.000 0.274 294 H C -0.382 174.806 175.328 -0.233 0.000 1.121 294 H CA -0.087 55.828 56.048 -0.222 0.000 1.132 294 H CB 0.521 30.091 29.762 -0.321 0.000 1.606 294 H HN 0.282 nan 8.280 nan 0.000 0.558 295 c N 0.245 118.915 118.600 0.117 0.000 2.802 295 c HA 0.815 5.386 4.570 0.000 0.000 0.307 295 c C 0.896 175.301 174.090 0.526 0.000 1.222 295 c CA -0.897 55.435 56.329 0.006 0.000 1.580 295 c CB 1.458 43.591 42.510 -0.629 0.000 2.119 295 c HN 0.621 nan 8.230 nan 0.000 0.479 296 G N 1.744 110.826 108.800 0.470 0.000 2.453 296 G HA2 0.725 4.685 3.960 0.000 0.000 0.323 296 G HA3 0.725 4.685 3.960 0.000 0.000 0.323 296 G C -1.238 173.912 174.900 0.417 0.000 1.198 296 G CA -0.367 44.923 45.100 0.315 0.000 0.959 296 G HN 0.907 nan 8.290 nan 0.000 0.482 297 N N -0.377 118.398 118.700 0.126 0.000 2.455 297 N HA 0.453 5.194 4.740 0.000 0.000 0.278 297 N C -1.017 174.471 175.510 -0.037 0.000 1.291 297 N CA -0.991 52.060 53.050 0.002 0.000 0.780 297 N CB 1.411 39.623 38.487 -0.457 0.000 1.520 297 N HN 0.363 nan 8.380 nan 0.000 0.486 298 I N 0.651 121.238 120.570 0.029 0.000 2.416 298 I HA 0.170 4.340 4.170 0.000 0.000 0.288 298 I C 1.054 177.187 176.117 0.026 0.000 1.051 298 I CA -0.097 61.278 61.300 0.125 0.000 1.375 298 I CB 1.244 39.344 38.000 0.167 0.000 1.407 298 I HN 0.813 nan 8.210 nan 0.000 0.516 299 K N 4.897 125.314 120.400 0.029 0.000 2.606 299 K HA 0.320 4.640 4.320 0.000 0.000 0.199 299 K C 0.403 176.991 176.600 -0.019 0.000 1.403 299 K CA -0.019 56.244 56.287 -0.040 0.000 1.011 299 K CB 0.676 33.135 32.500 -0.068 0.000 1.623 299 K HN 0.625 nan 8.250 nan 0.000 0.512 300 A N 2.275 125.080 122.820 -0.025 0.000 2.316 300 A HA 0.432 4.752 4.320 0.000 0.000 0.284 300 A C -2.443 175.063 177.584 -0.130 0.000 1.115 300 A CA -1.341 50.654 52.037 -0.070 0.000 0.812 300 A CB 0.281 19.230 19.000 -0.085 0.000 1.064 300 A HN 0.162 nan 8.150 nan 0.000 0.489 301 P HA 0.210 nan 4.420 nan 0.000 0.220 301 P C -0.471 176.478 177.300 -0.586 0.000 1.806 301 P CA 0.466 63.465 63.100 -0.170 0.000 0.976 301 P CB 0.068 31.747 31.700 -0.034 0.000 1.952 302 S N -0.143 114.888 115.700 -1.115 0.000 2.636 302 S HA 0.275 4.745 4.470 0.000 0.000 0.266 302 S C 0.549 174.516 174.600 -1.056 0.000 1.147 302 S CA -0.689 56.807 58.200 -1.173 0.000 0.815 302 S CB 0.209 63.134 63.200 -0.458 0.000 1.119 302 S HN 0.015 nan 8.310 nan 0.000 0.470 303 L N 0.716 121.638 121.223 -0.502 0.000 2.131 303 L HA 0.003 4.344 4.340 0.000 0.000 0.210 303 L C 0.577 177.363 176.870 -0.139 0.000 1.092 303 L CA 1.161 55.916 54.840 -0.141 0.000 0.759 303 L CB -0.320 41.775 42.059 0.060 0.000 0.903 303 L HN 0.648 nan 8.230 nan 0.000 0.435 304 Q N -0.488 119.208 119.800 -0.174 0.000 2.678 304 Q HA 0.243 4.583 4.340 0.000 0.000 0.222 304 Q C 0.508 176.415 176.000 -0.155 0.000 1.281 304 Q CA 0.247 55.969 55.803 -0.135 0.000 0.994 304 Q CB 1.062 29.754 28.738 -0.077 0.000 1.452 304 Q HN 0.218 nan 8.270 nan 0.000 0.570 305 A N 1.264 123.966 122.820 -0.197 0.000 2.138 305 A HA 0.159 4.479 4.320 0.000 0.000 0.203 305 A C -0.416 177.227 177.584 0.098 0.000 1.286 305 A CA -0.297 51.683 52.037 -0.095 0.000 0.929 305 A CB 0.426 19.368 19.000 -0.097 0.000 0.975 305 A HN 0.490 nan 8.150 nan 0.000 0.480 306 W N 0.908 122.152 121.300 -0.094 0.000 2.218 306 W HA 0.558 5.218 4.660 0.000 0.000 0.326 306 W C 0.090 176.654 176.519 0.076 0.000 1.276 306 W CA -0.797 56.450 57.345 -0.163 0.000 1.210 306 W CB -0.118 28.931 29.460 -0.685 0.000 1.143 306 W HN 0.299 nan 8.180 nan 0.000 0.563 307 N N 1.990 120.860 118.700 0.284 0.000 2.225 307 N HA 0.191 4.931 4.740 0.000 0.000 0.298 307 N C -1.441 174.250 175.510 0.302 0.000 1.076 307 N CA -0.539 52.681 53.050 0.284 0.000 0.792 307 N CB 1.336 39.883 38.487 0.100 0.000 1.498 307 N HN 0.306 nan 8.380 nan 0.000 0.474 308 D N 1.436 122.050 120.400 0.357 0.000 2.210 308 D HA 0.610 5.250 4.640 0.000 0.000 0.249 308 D C -0.831 175.639 176.300 0.284 0.000 1.078 308 D CA -0.588 53.630 54.000 0.364 0.000 0.875 308 D CB 1.499 42.536 40.800 0.394 0.000 1.175 308 D HN 0.535 nan 8.370 nan 0.000 0.440 309 A N 2.243 125.293 122.820 0.383 0.000 2.566 309 A HA 0.670 4.991 4.320 0.000 0.000 0.292 309 A C -2.928 174.938 177.584 0.469 0.000 1.112 309 A CA -1.750 50.521 52.037 0.389 0.000 0.707 309 A CB 1.396 20.624 19.000 0.379 0.000 1.302 309 A HN 0.404 nan 8.150 nan 0.000 0.409 310 P HA 0.173 nan 4.420 nan 0.000 0.267 310 P C 0.585 178.135 177.300 0.417 0.000 1.209 310 P CA -0.118 63.171 63.100 0.315 0.000 0.763 310 P CB 0.311 32.151 31.700 0.233 0.000 0.816 311 c N 1.968 120.704 118.600 0.227 0.000 2.400 311 c HA -0.128 4.443 4.570 0.000 0.000 0.291 311 c C 1.690 175.882 174.090 0.169 0.000 1.372 311 c CA 1.356 57.724 56.329 0.064 0.000 1.800 311 c CB -1.450 41.017 42.510 -0.072 0.000 1.869 311 c HN 0.633 nan 8.230 nan 0.000 0.533 312 D N -1.131 119.405 120.400 0.228 0.000 2.369 312 D HA 0.015 4.655 4.640 0.000 0.000 0.211 312 D C 0.568 177.016 176.300 0.248 0.000 1.077 312 D CA 0.079 54.200 54.000 0.202 0.000 0.842 312 D CB -0.028 40.848 40.800 0.126 0.000 0.947 312 D HN 0.286 nan 8.370 nan 0.000 0.509 313 K N 1.808 122.439 120.400 0.385 0.000 2.319 313 K HA 0.115 4.435 4.320 0.000 0.000 0.265 313 K C 0.399 177.146 176.600 0.245 0.000 1.000 313 K CA 0.211 56.636 56.287 0.230 0.000 0.943 313 K CB 1.088 33.745 32.500 0.261 0.000 0.950 313 K HN 0.181 nan 8.250 nan 0.000 0.485 314 T N 0.182 114.633 114.554 -0.171 0.000 2.758 314 T HA 0.643 4.993 4.350 0.000 0.000 0.285 314 T C -0.374 174.035 174.700 -0.484 0.000 0.981 314 T CA -0.683 61.374 62.100 -0.071 0.000 0.965 314 T CB 0.022 68.866 68.868 -0.041 0.000 0.927 314 T HN 0.233 nan 8.240 nan 0.000 0.448 315 F N 1.070 121.078 119.950 0.098 0.000 2.629 315 F HA 0.562 5.089 4.527 0.000 0.000 0.316 315 F C 0.214 176.013 175.800 -0.001 0.000 1.081 315 F CA -1.655 56.233 58.000 -0.188 0.000 0.954 315 F CB 1.491 40.068 39.000 -0.704 0.000 1.337 315 F HN 0.458 nan 8.300 nan 0.000 0.474 316 L N 1.746 122.978 121.223 0.016 0.000 2.483 316 L HA 0.171 4.511 4.340 0.000 0.000 0.277 316 L C -0.534 176.439 176.870 0.172 0.000 1.248 316 L CA 0.237 55.007 54.840 -0.117 0.000 0.825 316 L CB 0.015 41.701 42.059 -0.621 0.000 1.096 316 L HN 0.591 nan 8.230 nan 0.000 0.512 317 F N -0.664 119.405 119.950 0.198 0.000 2.613 317 F HA 0.748 5.275 4.527 0.000 0.000 0.314 317 F C -0.834 175.043 175.800 0.130 0.000 1.075 317 F CA -1.250 56.904 58.000 0.257 0.000 0.945 317 F CB 1.138 40.255 39.000 0.195 0.000 1.310 317 F HN 0.044 nan 8.300 nan 0.000 0.467 318 I N 2.440 123.122 120.570 0.186 0.000 2.382 318 I HA 0.382 4.552 4.170 0.000 0.000 0.286 318 I C -0.835 175.332 176.117 0.084 0.000 1.002 318 I CA -0.577 60.613 61.300 -0.182 0.000 1.135 318 I CB 1.376 39.067 38.000 -0.515 0.000 1.288 318 I HN 0.674 nan 8.210 nan 0.000 0.448 319 c N 5.058 123.733 118.600 0.125 0.000 2.398 319 c HA 0.517 5.088 4.570 0.000 0.000 0.364 319 c C 0.308 174.518 174.090 0.200 0.000 1.219 319 c CA -0.518 55.944 56.329 0.222 0.000 2.312 319 c CB 1.027 43.705 42.510 0.279 0.000 2.428 319 c HN 0.715 nan 8.230 nan 0.000 0.564 320 K N 1.910 122.426 120.400 0.194 0.000 2.535 320 K HA 0.588 4.908 4.320 0.000 0.000 0.250 320 K C -1.153 175.513 176.600 0.110 0.000 0.948 320 K CA -0.412 55.904 56.287 0.049 0.000 0.796 320 K CB 1.005 33.475 32.500 -0.050 0.000 1.216 320 K HN 0.952 nan 8.250 nan 0.000 0.432 321 R N 2.540 123.120 120.500 0.133 0.000 2.621 321 R HA 0.514 4.854 4.340 0.000 0.000 0.284 321 R C -3.002 173.351 176.300 0.088 0.000 0.998 321 R CA -2.276 53.899 56.100 0.125 0.000 0.895 321 R CB 1.375 31.771 30.300 0.161 0.000 1.195 321 R HN 0.276 nan 8.270 nan 0.000 0.450 322 P HA -0.090 nan 4.420 nan 0.000 0.268 322 P C -1.353 175.972 177.300 0.042 0.000 1.205 322 P CA -0.142 62.952 63.100 -0.011 0.000 0.771 322 P CB 0.195 31.883 31.700 -0.021 0.000 0.858 323 Y N 4.586 124.765 120.300 -0.202 0.000 2.393 323 Y HA 0.397 4.947 4.550 0.000 0.000 0.338 323 Y C -0.745 175.118 175.900 -0.061 0.000 1.029 323 Y CA -0.631 57.343 58.100 -0.210 0.000 1.239 323 Y CB 0.368 38.512 38.460 -0.527 0.000 1.170 323 Y HN 0.156 nan 8.280 nan 0.000 0.515 324 V N 9.676 129.280 119.914 -0.518 0.000 2.444 324 V HA 0.548 4.668 4.120 0.000 0.000 0.294 324 V C -2.466 173.254 176.094 -0.624 0.000 1.022 324 V CA -2.470 59.481 62.300 -0.581 0.000 0.850 324 V CB 1.266 32.946 31.823 -0.239 0.000 0.992 324 V HN 0.809 nan 8.190 nan 0.000 0.426 325 P HA 0.169 nan 4.420 nan 0.000 0.264 325 P C -0.141 177.089 177.300 -0.116 0.000 1.183 325 P CA 0.340 63.263 63.100 -0.297 0.000 0.763 325 P CB 0.392 31.983 31.700 -0.183 0.000 0.807 326 S N 0.000 115.691 115.700 -0.015 0.000 2.498 326 S HA 0.000 4.470 4.470 0.000 0.000 0.327 326 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 326 S CB 0.000 63.209 63.200 0.015 0.000 0.593 326 S HN 0.000 nan 8.310 nan 0.000 0.517