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 3ouj_1_A DATA FIRST_RESID 183 DATA SEQUENCE GQTKPLPALK LALEYIVPCM NKHGICVVDD FLGKETGQQI GDEVRALHDT DATA SEQUENCE GKFTDGQLVS QKXXXXKDIR GDKITWIEGK EPGCETIGLL MSSMDDLIRH DATA SEQUENCE CNGKLGSYKI NGRTKAMVAC YPGNGTGYVR HVDNPNGDGR CVTCIYYLNK DATA SEQUENCE DWDAKVSGGI LRIFPEGKAQ FADIEPKFDR LLFFWSDRRN PHEVQPAYAT DATA SEQUENCE RYAITVWYFD ADERARAKVX XXXGEKGVRV ELNK 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 183 G HA2 0.000 nan 3.960 nan 0.000 0.244 183 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 183 G C 0.000 174.902 174.900 0.004 0.000 0.946 183 G CA 0.000 45.103 45.100 0.005 0.000 0.502 184 Q N 1.141 120.944 119.800 0.004 0.000 2.247 184 Q HA 0.366 4.704 4.340 -0.003 0.000 0.211 184 Q C 0.255 176.257 176.000 0.002 0.000 0.861 184 Q CA 0.358 56.162 55.803 0.002 0.000 0.949 184 Q CB 1.280 30.020 28.738 0.002 0.000 1.115 184 Q HN 0.363 nan 8.270 nan 0.000 0.507 185 T N 1.263 115.819 114.554 0.004 0.000 2.909 185 T HA 0.509 4.858 4.350 -0.003 0.000 0.286 185 T C -0.245 174.457 174.700 0.004 0.000 1.002 185 T CA -0.539 61.564 62.100 0.005 0.000 1.074 185 T CB 0.972 69.845 68.868 0.009 0.000 0.984 185 T HN -0.198 nan 8.240 nan 0.000 0.495 186 K N 2.635 123.036 120.400 0.002 0.000 2.498 186 K HA 0.453 4.771 4.320 -0.003 0.000 0.254 186 K C -2.608 173.993 176.600 0.001 0.000 0.933 186 K CA -1.787 54.500 56.287 0.001 0.000 0.806 186 K CB 1.710 34.209 32.500 -0.001 0.000 1.301 186 K HN 0.429 nan 8.250 nan 0.000 0.432 187 P HA 0.246 nan 4.420 nan 0.000 0.271 187 P C -0.230 177.072 177.300 0.005 0.000 1.216 187 P CA -0.433 62.668 63.100 0.002 0.000 0.776 187 P CB 0.635 32.329 31.700 -0.009 0.000 0.881 188 L N 4.536 125.767 121.223 0.013 0.000 2.367 188 L HA 0.215 4.554 4.340 -0.003 0.000 0.275 188 L C -1.530 175.351 176.870 0.019 0.000 1.129 188 L CA -1.755 53.092 54.840 0.012 0.000 0.839 188 L CB 0.142 42.210 42.059 0.015 0.000 1.133 188 L HN 0.325 nan 8.230 nan 0.000 0.453 189 P HA 0.027 nan 4.420 nan 0.000 0.269 189 P C 0.232 177.534 177.300 0.004 0.000 1.215 189 P CA -0.263 62.836 63.100 -0.001 0.000 0.780 189 P CB 0.926 32.610 31.700 -0.027 0.000 0.898 190 A N 2.435 125.278 122.820 0.038 0.000 1.917 190 A HA -0.220 4.098 4.320 -0.003 0.000 0.219 190 A C 1.977 179.530 177.584 -0.052 0.000 1.182 190 A CA 1.832 53.930 52.037 0.103 0.000 0.633 190 A CB -1.424 17.735 19.000 0.266 0.000 0.819 190 A HN 0.556 nan 8.150 nan 0.000 0.448 191 L N -0.428 120.563 121.223 -0.387 0.000 2.083 191 L HA -0.134 4.204 4.340 -0.003 0.000 0.209 191 L C 2.238 178.984 176.870 -0.207 0.000 1.083 191 L CA 2.634 57.117 54.840 -0.594 0.000 0.752 191 L CB -0.435 41.249 42.059 -0.625 0.000 0.899 191 L HN 0.465 nan 8.230 nan 0.000 0.433 192 K N -1.136 119.195 120.400 -0.116 0.000 2.021 192 K HA -0.144 4.174 4.320 -0.003 0.000 0.205 192 K C 2.110 178.711 176.600 0.002 0.000 1.047 192 K CA 1.306 57.565 56.287 -0.046 0.000 0.943 192 K CB -0.323 32.158 32.500 -0.030 0.000 0.725 192 K HN 0.249 nan 8.250 nan 0.000 0.439 193 L N 1.418 122.657 121.223 0.027 0.000 2.021 193 L HA -0.209 4.130 4.340 -0.003 0.000 0.215 193 L C 2.164 179.087 176.870 0.088 0.000 1.074 193 L CA 2.284 57.173 54.840 0.082 0.000 0.760 193 L CB -0.895 41.233 42.059 0.114 0.000 0.889 193 L HN 0.285 nan 8.230 nan 0.000 0.433 194 A N -0.752 122.091 122.820 0.039 0.000 1.851 194 A HA -0.174 4.145 4.320 -0.003 0.000 0.216 194 A C 2.239 179.813 177.584 -0.017 0.000 1.195 194 A CA 2.168 54.206 52.037 0.000 0.000 0.622 194 A CB -0.886 18.139 19.000 0.042 0.000 0.831 194 A HN 0.495 nan 8.150 nan 0.000 0.444 195 L N -1.227 119.989 121.223 -0.012 0.000 2.270 195 L HA -0.014 4.324 4.340 -0.003 0.000 0.210 195 L C 2.219 179.089 176.870 0.001 0.000 1.104 195 L CA 0.832 55.664 54.840 -0.014 0.000 0.804 195 L CB -0.377 41.670 42.059 -0.020 0.000 0.937 195 L HN 0.477 nan 8.230 nan 0.000 0.450 196 E N -1.472 118.746 120.200 0.029 0.000 2.400 196 E HA -0.090 4.259 4.350 -0.003 0.000 0.195 196 E C 1.115 177.788 176.600 0.122 0.000 1.012 196 E CA 0.578 57.012 56.400 0.057 0.000 0.875 196 E CB 0.526 30.259 29.700 0.055 0.000 0.859 196 E HN 0.409 nan 8.360 nan 0.000 0.498 197 Y N -0.165 120.117 120.300 -0.030 0.000 2.921 197 Y HA 0.196 4.744 4.550 -0.004 0.000 0.246 197 Y C 1.740 177.608 175.900 -0.053 0.000 1.030 197 Y CA 0.027 58.112 58.100 -0.025 0.000 1.338 197 Y CB -0.002 38.453 38.460 -0.009 0.000 1.493 197 Y HN -0.185 nan 8.280 nan 0.000 0.452 198 I N -0.372 120.135 120.570 -0.106 0.000 2.142 198 I HA -0.257 3.911 4.170 -0.003 0.000 0.240 198 I C 2.093 178.028 176.117 -0.305 0.000 1.078 198 I CA 1.478 62.601 61.300 -0.296 0.000 1.343 198 I CB -0.552 37.252 38.000 -0.328 0.000 1.046 198 I HN 0.100 nan 8.210 nan 0.000 0.405 199 V N 1.789 121.586 119.914 -0.195 0.000 2.255 199 V HA -0.168 3.950 4.120 -0.003 0.000 0.247 199 V C -0.217 175.802 176.094 -0.125 0.000 1.051 199 V CA 2.275 64.493 62.300 -0.138 0.000 1.018 199 V CB -2.026 29.753 31.823 -0.073 0.000 0.641 199 V HN 0.318 nan 8.190 nan 0.000 0.445 200 P HA -0.176 nan 4.420 nan 0.000 0.215 200 P C 2.042 179.236 177.300 -0.178 0.000 1.157 200 P CA 1.780 64.808 63.100 -0.121 0.000 0.868 200 P CB -0.332 31.314 31.700 -0.090 0.000 0.788 201 C N -0.791 118.353 119.300 -0.261 0.000 2.429 201 C HA -0.102 4.357 4.460 -0.003 0.000 0.277 201 C C 2.738 177.615 174.990 -0.189 0.000 1.262 201 C CA 0.902 59.775 59.018 -0.242 0.000 1.733 201 C CB -1.814 25.611 27.740 -0.525 0.000 2.010 201 C HN 0.093 nan 8.230 nan 0.000 0.483 202 M N 1.118 120.565 119.600 -0.255 0.000 2.117 202 M HA -0.086 4.393 4.480 -0.003 0.000 0.262 202 M C 1.769 178.032 176.300 -0.061 0.000 1.065 202 M CA 1.600 56.715 55.300 -0.309 0.000 1.114 202 M CB -1.593 30.717 32.600 -0.482 0.000 1.361 202 M HN 0.479 nan 8.290 nan 0.000 0.408 203 N N 0.278 118.992 118.700 0.023 0.000 2.396 203 N HA -0.083 4.656 4.740 -0.003 0.000 0.180 203 N C 1.605 177.131 175.510 0.027 0.000 1.028 203 N CA 0.895 54.028 53.050 0.139 0.000 0.893 203 N CB -0.046 38.481 38.487 0.067 0.000 0.967 203 N HN 0.451 nan 8.380 nan 0.000 0.440 204 K N -0.481 119.825 120.400 -0.156 0.000 2.099 204 K HA 0.063 4.381 4.320 -0.003 0.000 0.203 204 K C 1.103 177.512 176.600 -0.318 0.000 1.047 204 K CA 0.752 56.826 56.287 -0.355 0.000 0.963 204 K CB 0.135 32.174 32.500 -0.768 0.000 0.759 204 K HN 0.282 nan 8.250 nan 0.000 0.451 205 H N -1.518 117.563 119.070 0.017 0.000 2.729 205 H HA 0.174 4.728 4.556 -0.003 0.000 0.263 205 H C 1.237 176.580 175.328 0.025 0.000 0.961 205 H CA 0.873 56.925 56.048 0.007 0.000 1.217 205 H CB 1.126 30.857 29.762 -0.052 0.000 1.447 205 H HN 0.443 nan 8.280 nan 0.000 0.496 206 G N 1.466 110.303 108.800 0.062 0.000 2.168 206 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.263 206 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.263 206 G C 0.153 174.891 174.900 -0.270 0.000 0.977 206 G CA 0.710 45.685 45.100 -0.209 0.000 0.659 206 G HN 0.377 nan 8.290 nan 0.000 0.533 207 I N -0.947 119.554 120.570 -0.114 0.000 2.692 207 I HA 0.565 4.734 4.170 -0.003 0.000 0.293 207 I C -0.498 175.590 176.117 -0.049 0.000 1.200 207 I CA -0.996 60.273 61.300 -0.052 0.000 1.036 207 I CB 2.496 40.470 38.000 -0.044 0.000 1.258 207 I HN 0.207 nan 8.210 nan 0.000 0.421 208 C N 6.245 125.548 119.300 0.005 0.000 2.716 208 C HA 0.680 5.139 4.460 -0.003 0.000 0.366 208 C C -1.094 173.990 174.990 0.155 0.000 1.073 208 C CA -0.253 58.779 59.018 0.024 0.000 1.260 208 C CB 0.802 28.498 27.740 -0.074 0.000 1.755 208 C HN 0.551 nan 8.230 nan 0.000 0.475 209 V N 6.379 126.394 119.914 0.168 0.000 2.435 209 V HA 0.583 4.701 4.120 -0.003 0.000 0.290 209 V C -0.158 176.075 176.094 0.231 0.000 1.030 209 V CA -0.367 62.024 62.300 0.152 0.000 0.881 209 V CB 1.706 33.574 31.823 0.076 0.000 0.983 209 V HN 0.695 nan 8.190 nan 0.000 0.445 210 V N 4.253 124.256 119.914 0.149 0.000 2.376 210 V HA 0.402 4.520 4.120 -0.003 0.000 0.287 210 V C -0.305 175.834 176.094 0.075 0.000 1.015 210 V CA -0.685 61.682 62.300 0.112 0.000 0.834 210 V CB 1.446 33.343 31.823 0.123 0.000 1.001 210 V HN 0.811 nan 8.190 nan 0.000 0.428 211 D N 2.924 123.357 120.400 0.056 0.000 2.348 211 D HA 0.204 4.842 4.640 -0.003 0.000 0.249 211 D C 0.265 176.629 176.300 0.106 0.000 1.110 211 D CA 0.027 54.067 54.000 0.066 0.000 0.967 211 D CB 0.969 41.792 40.800 0.038 0.000 1.139 211 D HN 0.660 nan 8.370 nan 0.000 0.466 212 D N 0.862 121.333 120.400 0.118 0.000 2.697 212 D HA -0.251 4.387 4.640 -0.003 0.000 0.235 212 D C 0.868 177.279 176.300 0.185 0.000 1.167 212 D CA 0.226 54.305 54.000 0.133 0.000 0.656 212 D CB -0.914 39.944 40.800 0.097 0.000 1.025 212 D HN 0.352 nan 8.370 nan 0.000 0.419 213 F N 0.283 120.276 119.950 0.072 0.000 2.113 213 F HA -0.062 4.462 4.527 -0.005 0.000 0.297 213 F C 1.873 177.702 175.800 0.048 0.000 1.103 213 F CA 1.452 59.500 58.000 0.080 0.000 1.248 213 F CB 0.009 39.089 39.000 0.133 0.000 0.999 213 F HN 0.186 nan 8.300 nan 0.000 0.475 214 L N -1.172 119.977 121.223 -0.123 0.000 2.749 214 L HA 0.404 4.742 4.340 -0.003 0.000 0.242 214 L C 0.683 177.495 176.870 -0.097 0.000 1.103 214 L CA 0.239 54.907 54.840 -0.287 0.000 0.906 214 L CB 0.110 41.969 42.059 -0.333 0.000 1.228 214 L HN 0.259 nan 8.230 nan 0.000 0.517 215 G N 0.784 109.590 108.800 0.011 0.000 2.662 215 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.686 215 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.686 215 G C 0.020 175.019 174.900 0.165 0.000 1.271 215 G CA 0.005 45.149 45.100 0.073 0.000 0.816 215 G HN 0.020 nan 8.290 nan 0.000 0.608 216 K N -0.040 120.498 120.400 0.231 0.000 2.001 216 K HA -0.086 4.232 4.320 -0.003 0.000 0.208 216 K C 2.296 179.067 176.600 0.284 0.000 1.048 216 K CA 2.001 58.503 56.287 0.358 0.000 0.932 216 K CB -0.200 32.415 32.500 0.191 0.000 0.715 216 K HN 0.618 nan 8.250 nan 0.000 0.437 217 E N -0.316 119.974 120.200 0.150 0.000 2.033 217 E HA -0.206 4.142 4.350 -0.003 0.000 0.199 217 E C 1.661 178.328 176.600 0.112 0.000 1.011 217 E CA 2.524 58.987 56.400 0.105 0.000 0.815 217 E CB -0.104 29.630 29.700 0.057 0.000 0.755 217 E HN 0.297 nan 8.360 nan 0.000 0.451 218 T N -0.513 114.088 114.554 0.078 0.000 2.746 218 T HA -0.103 4.245 4.350 -0.003 0.000 0.267 218 T C 1.748 176.496 174.700 0.081 0.000 1.039 218 T CA 1.125 63.248 62.100 0.039 0.000 1.142 218 T CB -0.650 68.196 68.868 -0.036 0.000 0.866 218 T HN 0.429 nan 8.240 nan 0.000 0.444 219 G N 0.445 109.329 108.800 0.139 0.000 2.448 219 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.219 219 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.219 219 G C 1.442 176.562 174.900 0.366 0.000 1.127 219 G CA 0.694 45.867 45.100 0.122 0.000 0.766 219 G HN 0.490 nan 8.290 nan 0.000 0.552 220 Q N -0.605 119.465 119.800 0.450 0.000 2.123 220 Q HA -0.060 4.279 4.340 -0.003 0.000 0.199 220 Q C 2.677 178.787 176.000 0.183 0.000 0.966 220 Q CA 0.828 56.828 55.803 0.328 0.000 0.845 220 Q CB -0.036 28.822 28.738 0.201 0.000 0.907 220 Q HN 0.397 nan 8.270 nan 0.000 0.439 221 Q N 0.101 119.981 119.800 0.132 0.000 2.119 221 Q HA -0.139 4.200 4.340 -0.003 0.000 0.201 221 Q C 2.108 178.146 176.000 0.063 0.000 0.972 221 Q CA 1.061 56.909 55.803 0.076 0.000 0.847 221 Q CB -0.069 28.697 28.738 0.047 0.000 0.903 221 Q HN 0.501 nan 8.270 nan 0.000 0.433 222 I N 0.411 121.026 120.570 0.076 0.000 2.226 222 I HA -0.187 3.981 4.170 -0.003 0.000 0.245 222 I C 2.368 178.515 176.117 0.051 0.000 1.100 222 I CA 1.186 62.520 61.300 0.055 0.000 1.374 222 I CB -0.671 37.373 38.000 0.074 0.000 1.057 222 I HN 0.212 nan 8.210 nan 0.000 0.413 223 G N 0.481 109.342 108.800 0.100 0.000 2.442 223 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.219 223 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.219 223 G C 1.276 176.174 174.900 -0.002 0.000 1.141 223 G CA 0.998 46.133 45.100 0.059 0.000 0.763 223 G HN 0.309 nan 8.290 nan 0.000 0.554 224 D N 0.681 121.103 120.400 0.037 0.000 2.117 224 D HA -0.053 4.586 4.640 -0.003 0.000 0.198 224 D C 2.452 178.758 176.300 0.010 0.000 0.982 224 D CA 0.895 54.912 54.000 0.029 0.000 0.828 224 D CB -0.231 40.594 40.800 0.041 0.000 0.967 224 D HN 0.463 nan 8.370 nan 0.000 0.464 225 E N 0.486 120.690 120.200 0.007 0.000 2.077 225 E HA -0.105 4.244 4.350 -0.003 0.000 0.193 225 E C 2.310 178.910 176.600 0.000 0.000 0.989 225 E CA 0.584 56.987 56.400 0.007 0.000 0.800 225 E CB 0.111 29.813 29.700 0.004 0.000 0.746 225 E HN 0.079 nan 8.360 nan 0.000 0.452 226 V N 1.147 121.027 119.914 -0.057 0.000 2.358 226 V HA -0.212 3.907 4.120 -0.003 0.000 0.246 226 V C 2.248 178.259 176.094 -0.139 0.000 1.047 226 V CA 1.577 63.809 62.300 -0.114 0.000 1.035 226 V CB -0.408 31.224 31.823 -0.318 0.000 0.658 226 V HN 0.170 nan 8.190 nan 0.000 0.452 227 R N -0.106 120.284 120.500 -0.184 0.000 2.120 227 R HA -0.102 4.236 4.340 -0.003 0.000 0.234 227 R C 2.388 178.748 176.300 0.100 0.000 1.123 227 R CA 1.342 57.440 56.100 -0.004 0.000 0.975 227 R CB -0.465 29.860 30.300 0.043 0.000 0.866 227 R HN 0.550 nan 8.270 nan 0.000 0.446 228 A N 1.137 124.001 122.820 0.072 0.000 1.873 228 A HA -0.127 4.191 4.320 -0.003 0.000 0.215 228 A C 2.128 179.790 177.584 0.130 0.000 1.186 228 A CA 1.063 53.147 52.037 0.079 0.000 0.616 228 A CB -0.523 18.509 19.000 0.052 0.000 0.823 228 A HN 0.176 nan 8.150 nan 0.000 0.442 229 L N -1.263 120.070 121.223 0.183 0.000 2.079 229 L HA -0.254 4.085 4.340 -0.003 0.000 0.210 229 L C 2.662 179.830 176.870 0.497 0.000 1.081 229 L CA 1.866 56.869 54.840 0.271 0.000 0.752 229 L CB -0.664 41.542 42.059 0.246 0.000 0.896 229 L HN 0.664 nan 8.230 nan 0.000 0.433 230 H N -0.134 119.170 119.070 0.390 0.000 2.307 230 H HA -0.156 4.398 4.556 -0.003 0.000 0.303 230 H C 1.691 177.097 175.328 0.130 0.000 1.073 230 H CA 1.432 57.595 56.048 0.191 0.000 1.338 230 H CB 0.318 30.049 29.762 -0.052 0.000 1.389 230 H HN 0.294 nan 8.280 nan 0.000 0.503 231 D N 0.163 120.531 120.400 -0.053 0.000 2.123 231 D HA -0.142 4.497 4.640 -0.003 0.000 0.196 231 D C 2.109 178.382 176.300 -0.046 0.000 0.992 231 D CA 2.098 56.018 54.000 -0.134 0.000 0.833 231 D CB -0.662 40.114 40.800 -0.040 0.000 0.954 231 D HN 0.556 nan 8.370 nan 0.000 0.455 232 T N -2.839 111.737 114.554 0.037 0.000 3.160 232 T HA 0.283 4.631 4.350 -0.003 0.000 0.257 232 T C 1.469 176.213 174.700 0.073 0.000 1.147 232 T CA 0.621 62.751 62.100 0.049 0.000 1.064 232 T CB 0.021 68.923 68.868 0.057 0.000 0.949 232 T HN 0.267 nan 8.240 nan 0.000 0.526 233 G N 1.916 110.783 108.800 0.112 0.000 2.212 233 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.255 233 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.255 233 G C 0.626 175.631 174.900 0.175 0.000 1.062 233 G CA 0.075 45.260 45.100 0.142 0.000 0.815 233 G HN 0.461 nan 8.290 nan 0.000 0.497 234 K N -0.755 119.782 120.400 0.228 0.000 2.444 234 K HA 0.247 4.565 4.320 -0.003 0.000 0.193 234 K C 0.684 177.316 176.600 0.054 0.000 1.024 234 K CA 0.064 56.415 56.287 0.107 0.000 1.077 234 K CB 0.177 32.686 32.500 0.014 0.000 0.833 234 K HN 0.498 nan 8.250 nan 0.000 0.517 235 F N 1.031 121.030 119.950 0.082 0.000 2.379 235 F HA 0.162 4.689 4.527 0.000 0.000 0.332 235 F C 0.844 176.667 175.800 0.038 0.000 1.096 235 F CA -0.287 57.747 58.000 0.056 0.000 1.105 235 F CB 1.263 40.304 39.000 0.069 0.000 1.189 235 F HN -0.306 nan 8.300 nan 0.000 0.515 236 T N 1.866 116.515 114.554 0.160 0.000 2.807 236 T HA 0.170 4.518 4.350 -0.003 0.000 0.279 236 T C -1.057 173.686 174.700 0.073 0.000 0.993 236 T CA -0.886 61.273 62.100 0.099 0.000 0.970 236 T CB 0.979 69.887 68.868 0.067 0.000 0.950 236 T HN 0.292 nan 8.240 nan 0.000 0.441 237 D N 2.320 122.747 120.400 0.045 0.000 2.570 237 D HA 0.081 4.719 4.640 -0.003 0.000 0.243 237 D C 1.538 177.824 176.300 -0.024 0.000 1.171 237 D CA 0.462 54.461 54.000 -0.002 0.000 0.879 237 D CB 0.681 41.477 40.800 -0.008 0.000 1.143 237 D HN 0.756 nan 8.370 nan 0.000 0.511 238 G N 2.813 111.571 108.800 -0.069 0.000 2.450 238 G HA2 -0.348 3.611 3.960 -0.003 0.000 0.220 238 G HA3 -0.348 3.611 3.960 -0.003 0.000 0.220 238 G C 1.367 176.205 174.900 -0.103 0.000 1.130 238 G CA 0.664 45.709 45.100 -0.092 0.000 0.760 238 G HN 0.433 nan 8.290 nan 0.000 0.557 239 Q N 0.249 119.981 119.800 -0.113 0.000 2.135 239 Q HA 0.010 4.348 4.340 -0.003 0.000 0.204 239 Q C 2.447 178.415 176.000 -0.052 0.000 0.981 239 Q CA 1.100 56.843 55.803 -0.099 0.000 0.856 239 Q CB -0.468 28.219 28.738 -0.085 0.000 0.902 239 Q HN 0.516 nan 8.270 nan 0.000 0.425 240 L N -0.953 120.253 121.223 -0.028 0.000 2.042 240 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 240 L C 2.223 179.096 176.870 0.005 0.000 1.076 240 L CA 1.071 55.908 54.840 -0.006 0.000 0.749 240 L CB -0.469 41.595 42.059 0.008 0.000 0.893 240 L HN 0.153 nan 8.230 nan 0.000 0.432 241 V N -1.416 118.506 119.914 0.013 0.000 2.358 241 V HA -0.219 3.900 4.120 -0.003 0.000 0.246 241 V C 2.398 178.508 176.094 0.026 0.000 1.047 241 V CA 1.992 64.316 62.300 0.041 0.000 1.035 241 V CB -0.126 31.745 31.823 0.080 0.000 0.658 241 V HN 0.343 nan 8.190 nan 0.000 0.452 242 S N -0.780 114.919 115.700 -0.002 0.000 2.458 242 S HA 0.001 4.469 4.470 -0.003 0.000 0.223 242 S C 1.036 175.630 174.600 -0.010 0.000 1.019 242 S CA 0.132 58.328 58.200 -0.007 0.000 0.937 242 S CB -0.171 63.002 63.200 -0.045 0.000 0.788 242 S HN 0.837 nan 8.310 nan 0.000 0.511 243 Q N 1.568 121.357 119.800 -0.018 0.000 2.535 243 Q HA 0.303 4.641 4.340 -0.003 0.000 0.228 243 Q C -0.017 175.980 176.000 -0.004 0.000 1.062 243 Q CA -0.222 55.572 55.803 -0.015 0.000 0.967 243 Q CB 0.594 29.320 28.738 -0.019 0.000 1.273 243 Q HN 0.049 nan 8.270 nan 0.000 0.554 250 D N 2.467 122.860 120.400 -0.012 0.000 2.390 250 D HA 0.190 4.828 4.640 -0.003 0.000 0.249 250 D C 0.703 176.984 176.300 -0.033 0.000 1.144 250 D CA 0.144 54.129 54.000 -0.026 0.000 0.880 250 D CB 0.981 41.769 40.800 -0.020 0.000 1.182 250 D HN 0.428 nan 8.370 nan 0.000 0.451 251 I N 1.322 121.846 120.570 -0.077 0.000 3.443 251 I HA 0.082 4.250 4.170 -0.003 0.000 0.277 251 I C 0.695 176.670 176.117 -0.237 0.000 1.169 251 I CA 0.106 61.337 61.300 -0.115 0.000 1.419 251 I CB 0.372 38.280 38.000 -0.153 0.000 1.331 251 I HN 0.275 nan 8.210 nan 0.000 0.458 252 R N 0.245 120.558 120.500 -0.312 0.000 2.626 252 R HA 0.527 4.866 4.340 -0.003 0.000 0.274 252 R C -0.257 175.921 176.300 -0.204 0.000 1.031 252 R CA -0.626 55.229 56.100 -0.408 0.000 0.898 252 R CB 1.169 30.911 30.300 -0.930 0.000 1.222 252 R HN -0.015 nan 8.270 nan 0.000 0.455 253 G N 1.561 110.308 108.800 -0.087 0.000 3.337 253 G HA2 0.026 3.984 3.960 -0.003 0.000 0.246 253 G HA3 0.026 3.984 3.960 -0.003 0.000 0.246 253 G C -0.266 174.521 174.900 -0.188 0.000 1.131 253 G CA -0.196 44.861 45.100 -0.072 0.000 0.773 253 G HN 0.793 nan 8.290 nan 0.000 0.544 254 D N 0.261 120.424 120.400 -0.394 0.000 2.312 254 D HA 0.399 5.038 4.640 -0.003 0.000 0.248 254 D C -0.127 175.978 176.300 -0.325 0.000 1.086 254 D CA -0.318 53.279 54.000 -0.673 0.000 0.948 254 D CB 1.494 41.598 40.800 -1.160 0.000 1.162 254 D HN 0.022 nan 8.370 nan 0.000 0.446 255 K N -0.051 120.199 120.400 -0.249 0.000 2.208 255 K HA 0.725 5.043 4.320 -0.003 0.000 0.247 255 K C -0.244 176.461 176.600 0.174 0.000 0.953 255 K CA -0.945 55.333 56.287 -0.015 0.000 0.837 255 K CB 2.026 34.544 32.500 0.029 0.000 1.131 255 K HN 0.636 nan 8.250 nan 0.000 0.431 256 I N -2.997 117.702 120.570 0.215 0.000 3.102 256 I HA 0.645 4.813 4.170 -0.003 0.000 0.310 256 I C -1.073 174.880 176.117 -0.274 0.000 1.246 256 I CA -0.556 60.763 61.300 0.032 0.000 0.979 256 I CB 2.686 40.595 38.000 -0.151 0.000 1.267 256 I HN 0.502 nan 8.210 nan 0.000 0.451 257 T N 1.860 116.089 114.554 -0.542 0.000 2.932 257 T HA 0.516 4.864 4.350 -0.003 0.000 0.318 257 T C -2.281 172.163 174.700 -0.427 0.000 1.265 257 T CA -0.282 61.530 62.100 -0.479 0.000 1.036 257 T CB 0.840 69.299 68.868 -0.681 0.000 1.209 257 T HN 0.589 nan 8.240 nan 0.000 0.484 258 W N 4.444 125.675 121.300 -0.114 0.000 2.351 258 W HA 0.659 5.319 4.660 -0.001 0.000 0.311 258 W C -0.152 176.324 176.519 -0.073 0.000 1.168 258 W CA -0.845 56.465 57.345 -0.058 0.000 1.200 258 W CB 0.791 30.239 29.460 -0.019 0.000 1.221 258 W HN 0.316 nan 8.180 nan 0.000 0.519 259 I N 3.477 124.142 120.570 0.158 0.000 2.389 259 I HA 0.048 4.216 4.170 -0.003 0.000 0.288 259 I C 1.104 177.279 176.117 0.098 0.000 0.999 259 I CA -0.914 60.431 61.300 0.075 0.000 1.129 259 I CB 1.698 39.698 38.000 0.001 0.000 1.288 259 I HN 0.615 nan 8.210 nan 0.000 0.444 260 E N 4.334 124.577 120.200 0.071 0.000 2.216 260 E HA -0.028 4.321 4.350 -0.003 0.000 0.192 260 E C 1.382 178.002 176.600 0.033 0.000 0.988 260 E CA 1.200 57.633 56.400 0.054 0.000 0.834 260 E CB 0.581 30.301 29.700 0.034 0.000 0.772 260 E HN 0.986 nan 8.360 nan 0.000 0.479 261 G N 0.876 109.689 108.800 0.021 0.000 2.391 261 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.204 261 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.204 261 G C 1.190 176.092 174.900 0.003 0.000 1.012 261 G CA 0.253 45.357 45.100 0.008 0.000 0.651 261 G HN 0.258 nan 8.290 nan 0.000 0.494 262 K N 0.765 121.169 120.400 0.007 0.000 2.358 262 K HA 0.272 4.591 4.320 -0.003 0.000 0.197 262 K C 0.223 176.825 176.600 0.004 0.000 1.025 262 K CA -0.010 56.279 56.287 0.004 0.000 1.104 262 K CB 0.532 33.035 32.500 0.005 0.000 0.855 262 K HN 0.455 nan 8.250 nan 0.000 0.531 263 E N 1.604 121.807 120.200 0.005 0.000 2.392 263 E HA 0.089 4.437 4.350 -0.003 0.000 0.259 263 E C -2.546 174.057 176.600 0.004 0.000 1.108 263 E CA -1.977 54.425 56.400 0.005 0.000 0.916 263 E CB 0.016 29.719 29.700 0.006 0.000 0.989 263 E HN -0.133 nan 8.360 nan 0.000 0.432 264 P HA 0.058 nan 4.420 nan 0.000 0.263 264 P C 0.246 177.550 177.300 0.007 0.000 1.195 264 P CA 0.977 64.080 63.100 0.006 0.000 0.762 264 P CB 0.504 32.209 31.700 0.007 0.000 0.799 265 G N 2.229 111.034 108.800 0.007 0.000 2.176 265 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.252 265 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.252 265 G C 0.427 175.331 174.900 0.006 0.000 1.024 265 G CA 0.048 45.153 45.100 0.009 0.000 0.755 265 G HN 0.604 nan 8.290 nan 0.000 0.507 266 C N -0.494 118.807 119.300 0.001 0.000 3.486 266 C HA 0.308 4.767 4.460 -0.003 0.000 0.264 266 C C 1.849 176.833 174.990 -0.009 0.000 1.756 266 C CA 0.080 59.095 59.018 -0.005 0.000 1.764 266 C CB -0.154 27.583 27.740 -0.005 0.000 3.238 266 C HN 0.646 nan 8.230 nan 0.000 0.524 267 E N 1.530 121.726 120.200 -0.008 0.000 2.153 267 E HA -0.154 4.195 4.350 -0.003 0.000 0.194 267 E C 1.648 178.234 176.600 -0.022 0.000 0.988 267 E CA 1.736 58.129 56.400 -0.012 0.000 0.811 267 E CB -0.049 29.646 29.700 -0.008 0.000 0.746 267 E HN 0.652 nan 8.360 nan 0.000 0.466 268 T N 1.133 115.672 114.554 -0.025 0.000 2.942 268 T HA 0.010 4.358 4.350 -0.003 0.000 0.265 268 T C 2.027 176.689 174.700 -0.063 0.000 1.062 268 T CA 0.448 62.524 62.100 -0.041 0.000 1.139 268 T CB -0.067 68.784 68.868 -0.029 0.000 0.883 268 T HN 0.098 nan 8.240 nan 0.000 0.468 269 I N 1.711 122.251 120.570 -0.049 0.000 2.315 269 I HA -0.061 4.107 4.170 -0.003 0.000 0.248 269 I C 2.919 179.003 176.117 -0.055 0.000 1.117 269 I CA 1.158 62.422 61.300 -0.060 0.000 1.404 269 I CB -0.773 37.204 38.000 -0.039 0.000 1.071 269 I HN 0.310 nan 8.210 nan 0.000 0.419 270 G N 1.285 110.064 108.800 -0.035 0.000 2.440 270 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.218 270 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.218 270 G C 1.653 176.534 174.900 -0.032 0.000 1.154 270 G CA 0.656 45.741 45.100 -0.024 0.000 0.767 270 G HN 0.258 nan 8.290 nan 0.000 0.552 271 L N 0.223 121.417 121.223 -0.049 0.000 2.056 271 L HA 0.098 4.436 4.340 -0.003 0.000 0.207 271 L C 2.536 179.352 176.870 -0.089 0.000 1.078 271 L CA 1.566 56.368 54.840 -0.063 0.000 0.749 271 L CB -0.657 41.357 42.059 -0.075 0.000 0.901 271 L HN 0.199 nan 8.230 nan 0.000 0.433 272 L N -0.415 120.730 121.223 -0.131 0.000 2.013 272 L HA -0.274 4.065 4.340 -0.003 0.000 0.212 272 L C 2.366 179.201 176.870 -0.058 0.000 1.073 272 L CA 2.349 57.083 54.840 -0.176 0.000 0.753 272 L CB -0.576 41.313 42.059 -0.284 0.000 0.890 272 L HN 0.359 nan 8.230 nan 0.000 0.432 273 M N -1.423 118.153 119.600 -0.040 0.000 2.159 273 M HA -0.184 4.294 4.480 -0.003 0.000 0.263 273 M C 2.239 178.574 176.300 0.057 0.000 1.063 273 M CA 1.779 57.085 55.300 0.011 0.000 1.110 273 M CB -0.335 32.266 32.600 0.001 0.000 1.374 273 M HN 0.263 nan 8.290 nan 0.000 0.411 274 S N -0.078 115.641 115.700 0.031 0.000 2.387 274 S HA -0.078 4.390 4.470 -0.003 0.000 0.226 274 S C 2.039 176.679 174.600 0.066 0.000 1.026 274 S CA 1.365 59.591 58.200 0.042 0.000 0.972 274 S CB -0.123 63.084 63.200 0.012 0.000 0.814 274 S HN 0.425 nan 8.310 nan 0.000 0.477 275 S N 1.826 117.563 115.700 0.062 0.000 2.368 275 S HA -0.043 4.425 4.470 -0.003 0.000 0.225 275 S C 1.903 176.701 174.600 0.330 0.000 1.030 275 S CA 1.223 59.504 58.200 0.135 0.000 0.999 275 S CB -0.356 62.826 63.200 -0.030 0.000 0.844 275 S HN 0.433 nan 8.310 nan 0.000 0.459 276 M N 1.394 121.174 119.600 0.299 0.000 2.086 276 M HA -0.142 4.336 4.480 -0.003 0.000 0.261 276 M C 1.712 178.137 176.300 0.209 0.000 1.067 276 M CA 1.331 56.780 55.300 0.250 0.000 1.116 276 M CB -0.638 32.080 32.600 0.196 0.000 1.348 276 M HN 0.127 nan 8.290 nan 0.000 0.407 277 D N 0.654 121.177 120.400 0.205 0.000 2.123 277 D HA -0.161 4.478 4.640 -0.003 0.000 0.196 277 D C 1.583 177.909 176.300 0.043 0.000 0.992 277 D CA 1.267 55.360 54.000 0.155 0.000 0.833 277 D CB -0.499 40.390 40.800 0.147 0.000 0.954 277 D HN 0.313 nan 8.370 nan 0.000 0.455 278 D N 0.187 120.619 120.400 0.054 0.000 2.117 278 D HA -0.092 4.546 4.640 -0.003 0.000 0.197 278 D C 2.373 178.671 176.300 -0.004 0.000 0.987 278 D CA 0.365 54.358 54.000 -0.011 0.000 0.829 278 D CB -0.308 40.534 40.800 0.071 0.000 0.961 278 D HN 0.239 nan 8.370 nan 0.000 0.460 279 L N 0.452 121.742 121.223 0.112 0.000 2.017 279 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 279 L C 2.433 179.276 176.870 -0.044 0.000 1.073 279 L CA 0.615 55.519 54.840 0.107 0.000 0.745 279 L CB -0.222 41.917 42.059 0.133 0.000 0.894 279 L HN 0.058 nan 8.230 nan 0.000 0.432 280 I N -0.273 120.212 120.570 -0.142 0.000 2.252 280 I HA -0.276 3.892 4.170 -0.003 0.000 0.245 280 I C 2.697 178.718 176.117 -0.161 0.000 1.102 280 I CA 1.294 62.435 61.300 -0.265 0.000 1.385 280 I CB -0.948 36.721 38.000 -0.552 0.000 1.064 280 I HN 0.346 nan 8.210 nan 0.000 0.414 281 R N 0.188 120.600 120.500 -0.146 0.000 2.096 281 R HA -0.220 4.118 4.340 -0.003 0.000 0.240 281 R C 2.449 178.668 176.300 -0.136 0.000 1.139 281 R CA 1.653 57.662 56.100 -0.152 0.000 0.952 281 R CB -0.242 29.924 30.300 -0.223 0.000 0.854 281 R HN 0.402 nan 8.270 nan 0.000 0.436 282 H N -0.633 118.423 119.070 -0.024 0.000 2.421 282 H HA -0.112 4.445 4.556 0.002 0.000 0.298 282 H C 2.279 177.583 175.328 -0.040 0.000 1.087 282 H CA 1.534 57.569 56.048 -0.022 0.000 1.330 282 H CB -0.393 29.360 29.762 -0.014 0.000 1.388 282 H HN 0.363 nan 8.280 nan 0.000 0.526 283 C N 0.647 119.968 119.300 0.034 0.000 2.457 283 C HA -0.027 4.431 4.460 -0.003 0.000 0.278 283 C C 1.485 176.470 174.990 -0.008 0.000 1.309 283 C CA -0.554 58.447 59.018 -0.028 0.000 1.735 283 C CB -0.896 26.767 27.740 -0.129 0.000 1.992 283 C HN 0.430 nan 8.230 nan 0.000 0.493 284 N N 0.125 118.819 118.700 -0.011 0.000 2.407 284 N HA 0.335 5.073 4.740 -0.003 0.000 0.250 284 N C 1.036 176.565 175.510 0.032 0.000 1.236 284 N CA 1.652 54.712 53.050 0.016 0.000 0.879 284 N CB 0.458 38.952 38.487 0.012 0.000 1.088 284 N HN 0.593 nan 8.380 nan 0.000 0.450 285 G N 2.922 111.752 108.800 0.049 0.000 2.345 285 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.218 285 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.218 285 G C 0.770 175.689 174.900 0.032 0.000 1.058 285 G CA 0.444 45.566 45.100 0.038 0.000 0.632 285 G HN 0.599 nan 8.290 nan 0.000 0.508 286 K N 0.104 120.525 120.400 0.035 0.000 2.358 286 K HA 0.492 4.810 4.320 -0.003 0.000 0.200 286 K C 0.448 177.083 176.600 0.058 0.000 1.030 286 K CA -0.174 56.129 56.287 0.027 0.000 1.097 286 K CB 0.527 33.034 32.500 0.012 0.000 0.862 286 K HN 0.328 nan 8.250 nan 0.000 0.534 287 L N 1.465 122.757 121.223 0.114 0.000 2.270 287 L HA 0.259 4.598 4.340 -0.003 0.000 0.286 287 L C 1.065 178.054 176.870 0.199 0.000 1.059 287 L CA -0.360 54.642 54.840 0.269 0.000 0.839 287 L CB 0.389 42.661 42.059 0.355 0.000 1.221 287 L HN 0.347 nan 8.230 nan 0.000 0.431 288 G N 3.317 112.155 108.800 0.063 0.000 2.652 288 G HA2 -0.387 3.572 3.960 -0.003 0.000 0.318 288 G HA3 -0.387 3.572 3.960 -0.003 0.000 0.318 288 G C 0.583 175.328 174.900 -0.258 0.000 1.295 288 G CA 0.529 45.464 45.100 -0.275 0.000 0.999 288 G HN 0.749 nan 8.290 nan 0.000 0.548 289 S N -0.724 114.709 115.700 -0.445 0.000 2.664 289 S HA 0.515 4.983 4.470 -0.003 0.000 0.245 289 S C 0.027 174.518 174.600 -0.181 0.000 1.019 289 S CA -0.245 57.802 58.200 -0.254 0.000 0.996 289 S CB 0.303 63.369 63.200 -0.223 0.000 0.878 289 S HN 0.577 nan 8.310 nan 0.000 0.493 290 Y N 2.462 122.756 120.300 -0.010 0.000 2.346 290 Y HA 0.486 5.034 4.550 -0.002 0.000 0.330 290 Y C 0.713 176.637 175.900 0.040 0.000 1.178 290 Y CA -0.851 57.263 58.100 0.023 0.000 1.331 290 Y CB 0.560 39.054 38.460 0.057 0.000 1.253 290 Y HN -0.036 nan 8.280 nan 0.000 0.529 291 K N 4.693 125.227 120.400 0.223 0.000 2.464 291 K HA 0.373 4.691 4.320 -0.003 0.000 0.252 291 K C -0.796 175.897 176.600 0.155 0.000 1.000 291 K CA -0.277 56.098 56.287 0.146 0.000 0.951 291 K CB 1.130 33.689 32.500 0.098 0.000 1.183 291 K HN 0.648 nan 8.250 nan 0.000 0.445 292 I N 3.777 124.436 120.570 0.149 0.000 2.379 292 I HA -0.007 4.161 4.170 -0.003 0.000 0.290 292 I C 1.031 177.239 176.117 0.151 0.000 1.063 292 I CA -0.058 61.340 61.300 0.164 0.000 1.351 292 I CB 0.317 38.403 38.000 0.142 0.000 1.410 292 I HN 0.465 nan 8.210 nan 0.000 0.505 293 N N 5.356 124.158 118.700 0.170 0.000 2.235 293 N HA 0.332 5.070 4.740 -0.003 0.000 0.231 293 N C -0.095 175.504 175.510 0.148 0.000 1.177 293 N CA -0.285 52.842 53.050 0.128 0.000 0.874 293 N CB 1.299 39.836 38.487 0.084 0.000 1.097 293 N HN 0.714 nan 8.380 nan 0.000 0.518 294 G N 0.206 109.149 108.800 0.238 0.000 2.341 294 G HA2 0.399 4.357 3.960 -0.003 0.000 0.293 294 G HA3 0.399 4.357 3.960 -0.003 0.000 0.293 294 G C -1.909 173.218 174.900 0.378 0.000 1.298 294 G CA -0.760 44.494 45.100 0.257 0.000 0.868 294 G HN 0.557 nan 8.290 nan 0.000 0.540 295 R N -1.911 118.775 120.500 0.310 0.000 2.752 295 R HA 0.815 5.154 4.340 -0.003 0.000 0.271 295 R C 0.166 176.628 176.300 0.269 0.000 1.026 295 R CA -0.261 55.908 56.100 0.114 0.000 0.901 295 R CB 0.830 30.911 30.300 -0.366 0.000 1.243 295 R HN 1.042 nan 8.270 nan 0.000 0.463 296 T N -1.062 113.587 114.554 0.157 0.000 2.754 296 T HA 0.291 4.639 4.350 -0.003 0.000 0.286 296 T C 0.172 174.963 174.700 0.152 0.000 0.997 296 T CA -0.747 61.492 62.100 0.233 0.000 0.982 296 T CB 0.639 69.711 68.868 0.339 0.000 1.027 296 T HN 0.523 nan 8.240 nan 0.000 0.529 297 K N 0.206 120.717 120.400 0.184 0.000 2.156 297 K HA 0.483 4.801 4.320 -0.003 0.000 0.242 297 K C 0.311 177.139 176.600 0.379 0.000 1.033 297 K CA -0.532 55.898 56.287 0.238 0.000 0.878 297 K CB 0.149 32.794 32.500 0.243 0.000 1.057 297 K HN 0.803 nan 8.250 nan 0.000 0.505 298 A N 1.655 124.616 122.820 0.236 0.000 2.362 298 A HA 0.183 4.502 4.320 -0.003 0.000 0.276 298 A C -0.267 177.324 177.584 0.012 0.000 1.153 298 A CA -0.255 51.833 52.037 0.084 0.000 0.813 298 A CB -0.030 18.966 19.000 -0.008 0.000 1.081 298 A HN 0.706 nan 8.150 nan 0.000 0.507 299 M N 4.826 124.276 119.600 -0.251 0.000 2.111 299 M HA 0.310 4.788 4.480 -0.003 0.000 0.351 299 M C -1.165 174.932 176.300 -0.339 0.000 1.214 299 M CA -0.368 54.552 55.300 -0.633 0.000 1.120 299 M CB 0.200 32.303 32.600 -0.829 0.000 1.443 299 M HN 0.408 nan 8.290 nan 0.000 0.429 300 V N 5.012 124.763 119.914 -0.271 0.000 2.455 300 V HA 0.499 4.617 4.120 -0.003 0.000 0.273 300 V C 0.374 176.493 176.094 0.042 0.000 1.045 300 V CA -0.348 61.903 62.300 -0.082 0.000 0.976 300 V CB 0.434 32.215 31.823 -0.070 0.000 0.993 300 V HN 0.885 nan 8.190 nan 0.000 0.475 301 A N 4.561 127.470 122.820 0.147 0.000 2.374 301 A HA 0.760 5.078 4.320 -0.003 0.000 0.317 301 A C -0.652 177.042 177.584 0.184 0.000 1.094 301 A CA -0.507 51.623 52.037 0.156 0.000 0.765 301 A CB 1.785 20.811 19.000 0.044 0.000 1.268 301 A HN 0.940 nan 8.150 nan 0.000 0.438 302 C N 1.991 121.260 119.300 -0.052 0.000 2.397 302 C HA 0.729 5.187 4.460 -0.003 0.000 0.325 302 C C -1.699 173.033 174.990 -0.430 0.000 1.201 302 C CA -0.761 58.077 59.018 -0.300 0.000 1.377 302 C CB -0.498 26.851 27.740 -0.651 0.000 2.038 302 C HN 0.703 nan 8.230 nan 0.000 0.457 303 Y N 6.727 126.886 120.300 -0.234 0.000 2.434 303 Y HA 0.331 4.879 4.550 -0.003 0.000 0.341 303 Y C -1.539 174.240 175.900 -0.202 0.000 0.965 303 Y CA -2.271 55.731 58.100 -0.164 0.000 1.205 303 Y CB 1.014 39.415 38.460 -0.098 0.000 1.121 303 Y HN 0.560 nan 8.280 nan 0.000 0.507 304 P HA 0.112 nan 4.420 nan 0.000 0.246 304 P C 0.858 178.141 177.300 -0.028 0.000 1.686 304 P CA 0.817 63.848 63.100 -0.114 0.000 0.867 304 P CB 0.013 31.650 31.700 -0.104 0.000 1.733 305 G N 2.263 111.068 108.800 0.008 0.000 2.575 305 G HA2 -0.363 3.596 3.960 -0.003 0.000 0.267 305 G HA3 -0.363 3.596 3.960 -0.003 0.000 0.267 305 G C 0.375 175.274 174.900 -0.002 0.000 1.264 305 G CA 0.355 45.468 45.100 0.022 0.000 0.935 305 G HN 0.440 nan 8.290 nan 0.000 0.568 306 N N -0.749 117.974 118.700 0.037 0.000 2.708 306 N HA 0.056 4.794 4.740 -0.003 0.000 0.251 306 N C 1.558 177.068 175.510 -0.001 0.000 1.123 306 N CA 2.825 55.908 53.050 0.055 0.000 0.739 306 N CB -1.114 37.397 38.487 0.038 0.000 1.113 306 N HN 2.634 nan 8.380 nan 0.000 0.561 307 G N -1.832 106.836 108.800 -0.219 0.000 2.160 307 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.251 307 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.251 307 G C 0.202 174.984 174.900 -0.197 0.000 1.008 307 G CA 0.988 45.833 45.100 -0.425 0.000 0.724 307 G HN 1.206 nan 8.290 nan 0.000 0.514 308 T N -1.630 112.864 114.554 -0.100 0.000 2.899 308 T HA 0.753 5.102 4.350 -0.003 0.000 0.295 308 T C 0.877 175.629 174.700 0.086 0.000 1.033 308 T CA 0.584 62.705 62.100 0.035 0.000 1.084 308 T CB 2.528 71.456 68.868 0.100 0.000 0.979 308 T HN 1.735 nan 8.240 nan 0.000 0.532 309 G N 0.093 109.001 108.800 0.180 0.000 2.588 309 G HA2 0.473 4.431 3.960 -0.003 0.000 0.281 309 G HA3 0.473 4.431 3.960 -0.003 0.000 0.281 309 G C -2.245 172.875 174.900 0.367 0.000 1.223 309 G CA -0.764 44.435 45.100 0.165 0.000 0.871 309 G HN 0.754 nan 8.290 nan 0.000 0.492 310 Y N 0.924 121.319 120.300 0.159 0.000 2.362 310 Y HA 0.506 5.054 4.550 -0.004 0.000 0.326 310 Y C 0.417 176.409 175.900 0.154 0.000 1.083 310 Y CA -1.280 56.927 58.100 0.179 0.000 1.073 310 Y CB 1.310 39.925 38.460 0.259 0.000 1.211 310 Y HN 0.809 nan 8.280 nan 0.000 0.433 311 V N 3.423 123.607 119.914 0.451 0.000 3.432 311 V HA 0.330 4.449 4.120 -0.003 0.000 0.304 311 V C 0.624 176.934 176.094 0.360 0.000 1.107 311 V CA -0.817 61.665 62.300 0.304 0.000 1.153 311 V CB 0.321 32.258 31.823 0.189 0.000 1.072 311 V HN 0.888 nan 8.190 nan 0.000 0.485 312 R N 2.910 123.512 120.500 0.170 0.000 2.570 312 R HA 0.236 4.574 4.340 -0.003 0.000 0.277 312 R C -0.162 176.188 176.300 0.084 0.000 1.039 312 R CA 0.310 56.441 56.100 0.051 0.000 1.065 312 R CB -0.054 30.223 30.300 -0.038 0.000 0.964 312 R HN 1.197 nan 8.270 nan 0.000 0.428 313 H N 0.062 119.025 119.070 -0.178 0.000 3.037 313 H HA 0.252 4.806 4.556 -0.003 0.000 0.336 313 H C -1.764 173.438 175.328 -0.209 0.000 1.323 313 H CA -0.850 55.107 56.048 -0.152 0.000 1.159 313 H CB 0.900 30.584 29.762 -0.130 0.000 1.882 313 H HN 0.250 nan 8.280 nan 0.000 0.535 314 V N 2.067 121.998 119.914 0.028 0.000 2.435 314 V HA 0.062 4.180 4.120 -0.003 0.000 0.290 314 V C 0.514 176.766 176.094 0.263 0.000 1.030 314 V CA -0.344 62.031 62.300 0.124 0.000 0.881 314 V CB 1.445 33.346 31.823 0.130 0.000 0.983 314 V HN 0.781 nan 8.190 nan 0.000 0.445 315 D N 2.687 123.323 120.400 0.393 0.000 2.097 315 D HA -0.085 4.553 4.640 -0.003 0.000 0.195 315 D C 1.015 177.378 176.300 0.106 0.000 0.989 315 D CA 1.670 55.871 54.000 0.336 0.000 0.827 315 D CB 0.037 41.123 40.800 0.476 0.000 0.966 315 D HN 0.584 nan 8.370 nan 0.000 0.456 316 N N -0.187 118.581 118.700 0.114 0.000 2.841 316 N HA 0.137 4.875 4.740 -0.003 0.000 0.257 316 N C -2.261 173.296 175.510 0.078 0.000 1.396 316 N CA -1.534 51.544 53.050 0.046 0.000 0.823 316 N CB 1.443 39.940 38.487 0.016 0.000 1.162 316 N HN -0.151 nan 8.380 nan 0.000 0.503 317 P HA 0.117 nan 4.420 nan 0.000 0.230 317 P C -0.343 176.990 177.300 0.055 0.000 1.168 317 P CA 0.630 63.773 63.100 0.073 0.000 0.793 317 P CB 0.521 32.265 31.700 0.072 0.000 0.851 318 N N 0.133 118.859 118.700 0.043 0.000 2.389 318 N HA 0.185 4.924 4.740 -0.003 0.000 0.260 318 N C 0.703 176.234 175.510 0.035 0.000 1.191 318 N CA 0.259 53.330 53.050 0.035 0.000 0.885 318 N CB 0.038 38.541 38.487 0.027 0.000 1.162 318 N HN 0.079 nan 8.380 nan 0.000 0.512 319 G N 2.560 111.386 108.800 0.042 0.000 2.350 319 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.298 319 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.298 319 G C 0.345 175.275 174.900 0.051 0.000 1.037 319 G CA 0.610 45.738 45.100 0.048 0.000 1.074 319 G HN 0.506 nan 8.290 nan 0.000 0.511 320 D N -1.178 119.251 120.400 0.049 0.000 2.328 320 D HA 0.372 5.011 4.640 -0.003 0.000 0.226 320 D C 1.827 178.220 176.300 0.155 0.000 1.066 320 D CA 0.601 54.643 54.000 0.070 0.000 0.861 320 D CB -0.235 40.590 40.800 0.042 0.000 0.912 320 D HN 1.514 nan 8.370 nan 0.000 0.521 321 G N 0.122 109.008 108.800 0.143 0.000 2.232 321 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.226 321 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.226 321 G C 0.291 175.300 174.900 0.182 0.000 0.996 321 G CA -0.307 44.936 45.100 0.238 0.000 0.626 321 G HN 0.419 nan 8.290 nan 0.000 0.509 322 R N 0.853 121.340 120.500 -0.021 0.000 2.296 322 R HA 0.445 4.784 4.340 -0.003 0.000 0.323 322 R C 1.698 177.932 176.300 -0.109 0.000 1.067 322 R CA 0.191 56.151 56.100 -0.234 0.000 0.946 322 R CB 0.272 30.360 30.300 -0.354 0.000 0.991 322 R HN 0.613 nan 8.270 nan 0.000 0.448 323 C N 0.413 119.618 119.300 -0.159 0.000 2.535 323 C HA 0.315 4.774 4.460 -0.003 0.000 0.310 323 C C 0.705 175.703 174.990 0.012 0.000 1.344 323 C CA -0.417 58.423 59.018 -0.296 0.000 1.831 323 C CB 0.075 27.196 27.740 -1.031 0.000 2.284 323 C HN 0.386 nan 8.230 nan 0.000 0.523 324 V N 2.197 122.158 119.914 0.078 0.000 2.540 324 V HA 0.470 4.588 4.120 -0.003 0.000 0.302 324 V C -0.398 175.715 176.094 0.032 0.000 1.035 324 V CA 0.156 62.526 62.300 0.117 0.000 0.873 324 V CB 1.784 33.687 31.823 0.134 0.000 0.992 324 V HN 0.441 nan 8.190 nan 0.000 0.428 325 T N 3.278 117.667 114.554 -0.275 0.000 2.767 325 T HA 0.358 4.707 4.350 -0.003 0.000 0.284 325 T C -0.503 173.787 174.700 -0.683 0.000 0.973 325 T CA -0.208 61.485 62.100 -0.680 0.000 0.996 325 T CB 1.005 69.179 68.868 -1.157 0.000 0.927 325 T HN 0.807 nan 8.240 nan 0.000 0.456 326 C N 6.215 125.147 119.300 -0.612 0.000 2.322 326 C HA 0.737 5.195 4.460 -0.003 0.000 0.324 326 C C -0.686 173.927 174.990 -0.629 0.000 1.249 326 C CA -0.815 57.849 59.018 -0.591 0.000 1.453 326 C CB -1.524 26.049 27.740 -0.279 0.000 2.145 326 C HN 0.883 nan 8.230 nan 0.000 0.466 327 I N 5.826 126.030 120.570 -0.609 0.000 2.465 327 I HA 0.347 4.515 4.170 -0.003 0.000 0.291 327 I C -1.091 174.687 176.117 -0.564 0.000 1.014 327 I CA -0.654 60.294 61.300 -0.585 0.000 1.093 327 I CB 1.731 39.378 38.000 -0.587 0.000 1.267 327 I HN 0.612 nan 8.210 nan 0.000 0.431 328 Y N 6.756 126.686 120.300 -0.617 0.000 2.335 328 Y HA 0.518 5.068 4.550 -0.000 0.000 0.338 328 Y C -1.329 174.270 175.900 -0.501 0.000 0.977 328 Y CA -0.645 57.180 58.100 -0.458 0.000 1.114 328 Y CB 0.915 39.224 38.460 -0.251 0.000 1.182 328 Y HN 0.328 nan 8.280 nan 0.000 0.463 329 Y N 5.914 125.810 120.300 -0.672 0.000 2.387 329 Y HA 0.420 4.969 4.550 -0.001 0.000 0.330 329 Y C 0.206 175.693 175.900 -0.688 0.000 1.133 329 Y CA -0.952 56.844 58.100 -0.507 0.000 1.152 329 Y CB 1.408 39.650 38.460 -0.364 0.000 1.215 329 Y HN 0.623 nan 8.280 nan 0.000 0.466 330 L N -1.162 119.986 121.223 -0.124 0.000 3.439 330 L HA 0.515 4.854 4.340 -0.003 0.000 0.313 330 L C -0.911 176.148 176.870 0.315 0.000 1.292 330 L CA -0.357 54.465 54.840 -0.029 0.000 1.020 330 L CB 0.110 42.214 42.059 0.075 0.000 1.424 330 L HN 0.367 nan 8.230 nan 0.000 0.612 331 N N 2.352 121.219 118.700 0.278 0.000 2.521 331 N HA 0.210 4.948 4.740 -0.003 0.000 0.236 331 N C -0.560 175.189 175.510 0.398 0.000 1.067 331 N CA -0.175 53.087 53.050 0.354 0.000 0.939 331 N CB 1.099 39.740 38.487 0.257 0.000 1.201 331 N HN 0.345 nan 8.380 nan 0.000 0.511 332 K N 1.238 121.832 120.400 0.323 0.000 2.489 332 K HA -0.069 4.249 4.320 -0.003 0.000 0.278 332 K C -0.057 176.615 176.600 0.122 0.000 1.000 332 K CA 0.209 56.547 56.287 0.086 0.000 1.012 332 K CB 0.381 32.818 32.500 -0.106 0.000 0.903 332 K HN 0.445 nan 8.250 nan 0.000 0.485 333 D N 0.813 121.259 120.400 0.076 0.000 2.751 333 D HA -0.245 4.393 4.640 -0.003 0.000 0.233 333 D C -0.471 175.893 176.300 0.107 0.000 1.149 333 D CA 0.798 54.835 54.000 0.063 0.000 0.682 333 D CB -0.917 39.884 40.800 0.001 0.000 1.068 333 D HN 0.550 nan 8.370 nan 0.000 0.429 334 W N 1.589 122.897 121.300 0.013 0.000 2.251 334 W HA 0.253 4.912 4.660 -0.001 0.000 0.327 334 W C 0.027 176.538 176.519 -0.014 0.000 1.361 334 W CA 0.325 57.669 57.345 -0.000 0.000 1.234 334 W CB 0.699 30.152 29.460 -0.011 0.000 1.212 334 W HN -0.034 nan 8.180 nan 0.000 0.557 335 D N 4.228 124.381 120.400 -0.412 0.000 2.469 335 D HA 0.398 5.036 4.640 -0.003 0.000 0.251 335 D C 0.618 176.747 176.300 -0.284 0.000 1.173 335 D CA -0.263 53.609 54.000 -0.213 0.000 0.882 335 D CB 1.439 42.126 40.800 -0.189 0.000 1.129 335 D HN 0.331 nan 8.370 nan 0.000 0.549 336 A N 4.276 127.115 122.820 0.030 0.000 2.067 336 A HA -0.117 4.201 4.320 -0.003 0.000 0.219 336 A C 1.864 179.474 177.584 0.044 0.000 1.158 336 A CA 0.999 53.127 52.037 0.151 0.000 0.661 336 A CB -0.256 18.881 19.000 0.227 0.000 0.801 336 A HN 0.610 nan 8.150 nan 0.000 0.452 337 K N -0.618 119.778 120.400 -0.007 0.000 2.113 337 K HA -0.112 4.206 4.320 -0.003 0.000 0.208 337 K C 1.663 178.234 176.600 -0.050 0.000 1.047 337 K CA 1.674 57.949 56.287 -0.021 0.000 0.928 337 K CB -0.226 32.254 32.500 -0.034 0.000 0.716 337 K HN 0.346 nan 8.250 nan 0.000 0.446 338 V N -0.385 119.465 119.914 -0.105 0.000 2.788 338 V HA -0.037 4.081 4.120 -0.003 0.000 0.241 338 V C 1.536 177.555 176.094 -0.124 0.000 1.083 338 V CA 1.273 63.492 62.300 -0.134 0.000 1.103 338 V CB 0.734 32.453 31.823 -0.173 0.000 0.800 338 V HN 0.118 nan 8.190 nan 0.000 0.476 339 S N -0.848 114.716 115.700 -0.227 0.000 2.524 339 S HA 0.413 4.881 4.470 -0.003 0.000 0.215 339 S C 1.243 175.922 174.600 0.132 0.000 0.986 339 S CA 0.546 58.596 58.200 -0.250 0.000 0.911 339 S CB 0.649 63.201 63.200 -1.081 0.000 0.805 339 S HN 0.819 nan 8.310 nan 0.000 0.501 340 G N 1.829 110.759 108.800 0.216 0.000 2.583 340 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.292 340 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.292 340 G C 0.784 175.940 174.900 0.427 0.000 1.203 340 G CA 0.052 45.332 45.100 0.301 0.000 0.987 340 G HN 1.495 nan 8.290 nan 0.000 0.554 341 G N -1.216 107.713 108.800 0.215 0.000 2.153 341 G HA2 -0.156 3.803 3.960 -0.003 0.000 0.252 341 G HA3 -0.156 3.803 3.960 -0.003 0.000 0.252 341 G C 0.461 175.276 174.900 -0.141 0.000 0.994 341 G CA 0.788 45.907 45.100 0.031 0.000 0.698 341 G HN 1.407 nan 8.290 nan 0.000 0.521 342 I N 0.231 120.772 120.570 -0.048 0.000 2.588 342 I HA 0.287 4.455 4.170 -0.003 0.000 0.283 342 I C 0.763 176.805 176.117 -0.126 0.000 1.119 342 I CA -0.743 60.496 61.300 -0.102 0.000 1.419 342 I CB 1.004 38.989 38.000 -0.024 0.000 1.394 342 I HN 0.139 nan 8.210 nan 0.000 0.562 343 L N 7.891 129.014 121.223 -0.167 0.000 2.260 343 L HA 0.350 4.689 4.340 -0.003 0.000 0.289 343 L C -0.092 176.707 176.870 -0.119 0.000 1.057 343 L CA 0.141 54.916 54.840 -0.109 0.000 0.811 343 L CB 0.500 42.507 42.059 -0.087 0.000 1.184 343 L HN 0.503 nan 8.230 nan 0.000 0.429 344 R N 5.747 126.192 120.500 -0.091 0.000 2.343 344 R HA 0.649 4.988 4.340 -0.003 0.000 0.320 344 R C -1.297 174.843 176.300 -0.267 0.000 0.956 344 R CA -0.497 55.493 56.100 -0.183 0.000 0.836 344 R CB 0.772 30.983 30.300 -0.149 0.000 1.151 344 R HN 0.760 nan 8.270 nan 0.000 0.450 345 I N 4.781 125.122 120.570 -0.383 0.000 2.404 345 I HA 0.313 4.482 4.170 -0.003 0.000 0.293 345 I C -0.834 175.044 176.117 -0.399 0.000 0.992 345 I CA -0.770 60.341 61.300 -0.314 0.000 1.149 345 I CB 1.699 39.479 38.000 -0.367 0.000 1.315 345 I HN 0.582 nan 8.210 nan 0.000 0.446 346 F N 6.081 126.039 119.950 0.014 0.000 2.366 346 F HA 0.369 4.894 4.527 -0.003 0.000 0.357 346 F C -2.189 173.646 175.800 0.058 0.000 1.107 346 F CA -2.319 55.713 58.000 0.053 0.000 1.208 346 F CB 0.384 39.389 39.000 0.007 0.000 1.464 346 F HN 0.180 nan 8.300 nan 0.000 0.501 347 P HA -0.074 nan 4.420 nan 0.000 0.264 347 P C -0.037 177.364 177.300 0.169 0.000 1.193 347 P CA -0.003 63.192 63.100 0.157 0.000 0.763 347 P CB 0.586 32.361 31.700 0.125 0.000 0.810 348 E N 2.901 123.197 120.200 0.159 0.000 2.328 348 E HA 0.220 4.569 4.350 -0.003 0.000 0.265 348 E C 0.874 177.539 176.600 0.109 0.000 1.057 348 E CA 0.275 56.752 56.400 0.128 0.000 0.916 348 E CB -0.653 29.116 29.700 0.115 0.000 0.993 348 E HN 0.782 nan 8.360 nan 0.000 0.446 349 G N 4.300 113.158 108.800 0.096 0.000 2.198 349 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.257 349 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.257 349 G C -0.282 174.670 174.900 0.086 0.000 1.042 349 G CA 0.387 45.535 45.100 0.080 0.000 0.791 349 G HN 0.494 nan 8.290 nan 0.000 0.502 350 K N -0.707 119.756 120.400 0.105 0.000 2.267 350 K HA 0.703 5.021 4.320 -0.003 0.000 0.246 350 K C 0.708 177.374 176.600 0.110 0.000 0.954 350 K CA -0.368 55.980 56.287 0.102 0.000 0.824 350 K CB 1.981 34.546 32.500 0.109 0.000 1.167 350 K HN 0.398 nan 8.250 nan 0.000 0.431 351 A N 2.316 125.192 122.820 0.093 0.000 2.346 351 A HA -0.012 4.306 4.320 -0.003 0.000 0.242 351 A C 0.034 177.686 177.584 0.113 0.000 1.323 351 A CA 0.212 52.308 52.037 0.098 0.000 0.940 351 A CB -0.554 18.489 19.000 0.070 0.000 0.943 351 A HN 0.697 nan 8.150 nan 0.000 0.501 352 Q N -0.918 118.959 119.800 0.129 0.000 2.511 352 Q HA 0.760 5.098 4.340 -0.003 0.000 0.289 352 Q C -0.929 175.179 176.000 0.179 0.000 1.021 352 Q CA -1.012 54.846 55.803 0.091 0.000 0.785 352 Q CB 1.481 30.206 28.738 -0.022 0.000 1.472 352 Q HN 0.465 nan 8.270 nan 0.000 0.411 353 F N -1.578 118.328 119.950 -0.074 0.000 2.650 353 F HA 0.967 5.492 4.527 -0.003 0.000 0.320 353 F C -1.604 174.062 175.800 -0.223 0.000 1.091 353 F CA -1.225 56.658 58.000 -0.194 0.000 0.962 353 F CB 1.594 40.394 39.000 -0.333 0.000 1.363 353 F HN 0.753 nan 8.300 nan 0.000 0.482 354 A N 1.162 123.855 122.820 -0.212 0.000 2.343 354 A HA 0.641 4.959 4.320 -0.003 0.000 0.316 354 A C -1.858 175.611 177.584 -0.192 0.000 1.104 354 A CA -0.584 51.297 52.037 -0.260 0.000 0.768 354 A CB 0.940 19.811 19.000 -0.214 0.000 1.213 354 A HN 0.689 nan 8.150 nan 0.000 0.456 355 D N 2.329 122.619 120.400 -0.184 0.000 2.427 355 D HA 0.445 5.083 4.640 -0.003 0.000 0.226 355 D C -0.479 175.740 176.300 -0.135 0.000 1.076 355 D CA 0.073 54.004 54.000 -0.114 0.000 0.849 355 D CB 0.983 41.748 40.800 -0.058 0.000 1.052 355 D HN 0.267 nan 8.370 nan 0.000 0.515 356 I N 2.452 122.929 120.570 -0.155 0.000 2.330 356 I HA 0.235 4.403 4.170 -0.003 0.000 0.289 356 I C 0.420 176.377 176.117 -0.266 0.000 1.001 356 I CA -0.877 60.312 61.300 -0.185 0.000 1.193 356 I CB 0.891 38.793 38.000 -0.164 0.000 1.345 356 I HN 0.110 nan 8.210 nan 0.000 0.461 357 E N 8.245 128.287 120.200 -0.262 0.000 2.283 357 E HA 0.299 4.648 4.350 -0.003 0.000 0.278 357 E C -2.010 174.225 176.600 -0.609 0.000 1.027 357 E CA -1.748 54.464 56.400 -0.314 0.000 0.843 357 E CB 0.549 30.177 29.700 -0.120 0.000 1.062 357 E HN 0.304 nan 8.360 nan 0.000 0.401 358 P HA 0.050 nan 4.420 nan 0.000 0.220 358 P C -0.797 176.093 177.300 -0.683 0.000 1.778 358 P CA -0.244 62.039 63.100 -1.363 0.000 0.912 358 P CB 0.042 30.969 31.700 -1.288 0.000 1.861 359 K N 0.644 120.818 120.400 -0.377 0.000 2.258 359 K HA 0.139 4.458 4.320 -0.003 0.000 0.264 359 K C 0.377 176.981 176.600 0.008 0.000 1.007 359 K CA -0.897 55.348 56.287 -0.070 0.000 0.941 359 K CB 0.287 32.785 32.500 -0.003 0.000 0.966 359 K HN 0.177 nan 8.250 nan 0.000 0.480 360 F N 2.485 122.423 119.950 -0.020 0.000 2.604 360 F HA -0.195 4.332 4.527 -0.001 0.000 0.393 360 F C 0.931 176.697 175.800 -0.056 0.000 1.043 360 F CA 1.188 59.174 58.000 -0.023 0.000 1.227 360 F CB 0.081 39.105 39.000 0.038 0.000 1.016 360 F HN 0.810 nan 8.300 nan 0.000 0.556 361 D N 2.564 122.454 120.400 -0.850 0.000 3.090 361 D HA -0.288 4.350 4.640 -0.003 0.000 0.215 361 D C 0.160 176.336 176.300 -0.207 0.000 1.140 361 D CA 1.065 54.701 54.000 -0.607 0.000 0.937 361 D CB -0.878 39.667 40.800 -0.425 0.000 1.108 361 D HN 0.771 nan 8.370 nan 0.000 0.420 362 R N 0.335 120.684 120.500 -0.252 0.000 2.308 362 R HA 0.496 4.834 4.340 -0.003 0.000 0.305 362 R C -0.740 175.513 176.300 -0.078 0.000 1.053 362 R CA -0.626 55.438 56.100 -0.061 0.000 0.957 362 R CB 0.576 30.882 30.300 0.009 0.000 1.022 362 R HN 0.144 nan 8.270 nan 0.000 0.461 363 L N 5.465 126.665 121.223 -0.038 0.000 2.307 363 L HA 0.482 4.821 4.340 -0.003 0.000 0.284 363 L C -1.597 175.116 176.870 -0.261 0.000 1.023 363 L CA -0.726 53.981 54.840 -0.221 0.000 0.810 363 L CB 1.582 43.342 42.059 -0.499 0.000 1.231 363 L HN 0.666 nan 8.230 nan 0.000 0.423 364 L N 5.132 126.118 121.223 -0.394 0.000 2.385 364 L HA 0.663 5.001 4.340 -0.003 0.000 0.273 364 L C -1.660 174.917 176.870 -0.488 0.000 0.990 364 L CA 0.001 54.697 54.840 -0.240 0.000 0.821 364 L CB 1.497 43.559 42.059 0.005 0.000 1.279 364 L HN 0.447 nan 8.230 nan 0.000 0.412 365 F N 6.078 125.969 119.950 -0.098 0.000 2.482 365 F HA 0.745 5.269 4.527 -0.005 0.000 0.331 365 F C -0.390 175.347 175.800 -0.105 0.000 1.115 365 F CA -0.454 57.425 58.000 -0.201 0.000 0.955 365 F CB 1.669 40.522 39.000 -0.246 0.000 1.136 365 F HN 0.445 nan 8.300 nan 0.000 0.452 366 F N -0.893 119.001 119.950 -0.095 0.000 2.668 366 F HA 0.647 5.174 4.527 0.000 0.000 0.309 366 F C -1.638 174.109 175.800 -0.087 0.000 1.117 366 F CA -2.301 55.579 58.000 -0.200 0.000 0.951 366 F CB 0.699 39.603 39.000 -0.159 0.000 1.323 366 F HN 0.368 nan 8.300 nan 0.000 0.451 367 W N 1.497 122.955 121.300 0.263 0.000 2.210 367 W HA 0.396 5.053 4.660 -0.005 0.000 0.330 367 W C 0.940 177.592 176.519 0.223 0.000 1.334 367 W CA -0.436 57.015 57.345 0.177 0.000 1.227 367 W CB 0.869 30.452 29.460 0.205 0.000 1.178 367 W HN 0.629 nan 8.180 nan 0.000 0.560 368 S N 0.729 116.646 115.700 0.361 0.000 2.489 368 S HA -0.138 4.330 4.470 -0.003 0.000 0.228 368 S C 0.623 175.410 174.600 0.311 0.000 0.995 368 S CA 0.630 59.014 58.200 0.306 0.000 0.934 368 S CB -0.492 62.846 63.200 0.230 0.000 0.771 368 S HN 0.639 nan 8.310 nan 0.000 0.522 369 D N 1.830 122.401 120.400 0.284 0.000 2.403 369 D HA 0.022 4.660 4.640 -0.003 0.000 0.278 369 D C 1.358 177.793 176.300 0.226 0.000 1.230 369 D CA -0.622 53.504 54.000 0.210 0.000 1.062 369 D CB 0.090 40.981 40.800 0.151 0.000 1.119 369 D HN 0.197 nan 8.370 nan 0.000 0.557 370 R N -0.597 120.000 120.500 0.163 0.000 2.285 370 R HA 0.020 4.359 4.340 -0.003 0.000 0.213 370 R C 1.829 178.226 176.300 0.160 0.000 1.068 370 R CA 0.554 56.740 56.100 0.144 0.000 1.004 370 R CB -0.389 29.970 30.300 0.099 0.000 0.873 370 R HN 0.246 nan 8.270 nan 0.000 0.467 371 R N 0.482 121.096 120.500 0.190 0.000 2.200 371 R HA 0.008 4.346 4.340 -0.003 0.000 0.234 371 R C 0.046 176.494 176.300 0.246 0.000 1.127 371 R CA 0.982 57.213 56.100 0.217 0.000 0.989 371 R CB -0.055 30.405 30.300 0.267 0.000 0.869 371 R HN 0.281 nan 8.270 nan 0.000 0.459 372 N N 0.313 119.176 118.700 0.272 0.000 2.752 372 N HA 0.183 4.922 4.740 -0.003 0.000 0.260 372 N C -2.771 172.899 175.510 0.268 0.000 1.562 372 N CA -1.239 51.951 53.050 0.233 0.000 0.788 372 N CB 1.603 40.231 38.487 0.235 0.000 1.192 372 N HN 0.004 nan 8.380 nan 0.000 0.503 373 P HA 0.081 nan 4.420 nan 0.000 0.268 373 P C -0.505 176.894 177.300 0.165 0.000 1.205 373 P CA 0.592 63.765 63.100 0.122 0.000 0.771 373 P CB 0.805 32.547 31.700 0.069 0.000 0.858 374 H N -0.037 118.935 119.070 -0.164 0.000 2.981 374 H HA 0.572 5.126 4.556 -0.003 0.000 0.327 374 H C -1.204 174.007 175.328 -0.194 0.000 1.342 374 H CA -0.930 55.021 56.048 -0.162 0.000 1.123 374 H CB 1.986 31.532 29.762 -0.359 0.000 1.851 374 H HN 0.538 nan 8.280 nan 0.000 0.531 375 E N 0.823 121.035 120.200 0.019 0.000 2.343 375 E HA 0.453 4.801 4.350 -0.003 0.000 0.278 375 E C -1.628 175.032 176.600 0.099 0.000 0.910 375 E CA -1.028 55.415 56.400 0.072 0.000 0.757 375 E CB 2.811 32.593 29.700 0.136 0.000 1.218 375 E HN 0.284 nan 8.360 nan 0.000 0.435 376 V N 3.134 123.127 119.914 0.131 0.000 2.389 376 V HA 0.121 4.240 4.120 -0.003 0.000 0.264 376 V C 0.339 176.424 176.094 -0.015 0.000 1.049 376 V CA -0.359 61.938 62.300 -0.005 0.000 0.932 376 V CB 0.658 32.388 31.823 -0.154 0.000 1.011 376 V HN 0.650 nan 8.190 nan 0.000 0.475 377 Q N 5.457 125.236 119.800 -0.034 0.000 2.417 377 Q HA 0.242 4.580 4.340 -0.003 0.000 0.241 377 Q C -2.263 173.693 176.000 -0.072 0.000 1.008 377 Q CA -1.670 54.127 55.803 -0.011 0.000 0.901 377 Q CB 0.448 29.200 28.738 0.023 0.000 1.259 377 Q HN 0.468 nan 8.270 nan 0.000 0.489 378 P HA -0.114 nan 4.420 nan 0.000 0.259 378 P C -1.515 175.561 177.300 -0.373 0.000 1.163 378 P CA 0.600 63.562 63.100 -0.231 0.000 0.760 378 P CB 0.354 31.940 31.700 -0.189 0.000 0.762 379 A N 3.667 126.247 122.820 -0.401 0.000 2.304 379 A HA 0.436 4.754 4.320 -0.003 0.000 0.323 379 A C -0.595 176.735 177.584 -0.423 0.000 1.195 379 A CA -0.321 51.588 52.037 -0.214 0.000 0.826 379 A CB 0.268 19.265 19.000 -0.005 0.000 1.184 379 A HN 0.534 nan 8.150 nan 0.000 0.496 380 Y N 1.112 121.462 120.300 0.083 0.000 2.584 380 Y HA 0.532 5.080 4.550 -0.002 0.000 0.254 380 Y C 0.984 176.862 175.900 -0.038 0.000 1.177 380 Y CA 0.552 58.656 58.100 0.007 0.000 1.216 380 Y CB 0.294 38.735 38.460 -0.032 0.000 1.172 380 Y HN 0.815 nan 8.280 nan 0.000 0.529 381 A N -0.828 122.036 122.820 0.072 0.000 2.530 381 A HA 0.683 5.001 4.320 -0.003 0.000 0.288 381 A C -0.387 177.299 177.584 0.169 0.000 1.172 381 A CA -0.793 51.266 52.037 0.036 0.000 0.733 381 A CB 0.376 19.269 19.000 -0.178 0.000 1.320 381 A HN -0.028 nan 8.150 nan 0.000 0.419 382 T N 1.529 116.146 114.554 0.106 0.000 2.799 382 T HA 0.376 4.725 4.350 -0.003 0.000 0.296 382 T C 0.145 174.857 174.700 0.021 0.000 0.947 382 T CA 0.397 62.481 62.100 -0.026 0.000 1.141 382 T CB -0.169 68.625 68.868 -0.124 0.000 0.891 382 T HN 0.536 nan 8.240 nan 0.000 0.533 383 R N 2.975 123.387 120.500 -0.146 0.000 2.409 383 R HA 0.390 4.728 4.340 -0.003 0.000 0.313 383 R C -1.552 174.609 176.300 -0.232 0.000 0.953 383 R CA -0.599 55.401 56.100 -0.167 0.000 0.849 383 R CB 0.719 30.913 30.300 -0.177 0.000 1.171 383 R HN 0.527 nan 8.270 nan 0.000 0.458 384 Y N 1.755 122.081 120.300 0.043 0.000 2.457 384 Y HA 0.750 5.298 4.550 -0.002 0.000 0.333 384 Y C 0.164 176.102 175.900 0.064 0.000 1.119 384 Y CA -0.460 57.675 58.100 0.059 0.000 1.143 384 Y CB 2.431 40.930 38.460 0.065 0.000 1.230 384 Y HN 0.738 nan 8.280 nan 0.000 0.469 385 A N 2.473 125.431 122.820 0.231 0.000 2.594 385 A HA 0.770 5.088 4.320 -0.003 0.000 0.296 385 A C -1.858 175.707 177.584 -0.032 0.000 1.061 385 A CA -0.633 51.406 52.037 0.003 0.000 0.689 385 A CB 0.997 19.972 19.000 -0.042 0.000 1.280 385 A HN 0.628 nan 8.150 nan 0.000 0.406 386 I N 1.731 122.219 120.570 -0.137 0.000 2.439 386 I HA 0.422 4.590 4.170 -0.003 0.000 0.285 386 I C -0.432 175.519 176.117 -0.276 0.000 1.021 386 I CA -0.343 60.876 61.300 -0.136 0.000 1.091 386 I CB 2.317 40.291 38.000 -0.044 0.000 1.242 386 I HN 0.585 nan 8.210 nan 0.000 0.439 387 T N 5.540 119.877 114.554 -0.362 0.000 2.823 387 T HA 0.602 4.950 4.350 -0.003 0.000 0.279 387 T C -0.245 174.097 174.700 -0.596 0.000 0.998 387 T CA -0.480 61.254 62.100 -0.610 0.000 0.994 387 T CB 2.218 70.573 68.868 -0.856 0.000 0.960 387 T HN 0.185 nan 8.240 nan 0.000 0.448 388 V N 3.068 122.603 119.914 -0.632 0.000 2.735 388 V HA 0.527 4.645 4.120 -0.003 0.000 0.310 388 V C -0.875 174.826 176.094 -0.655 0.000 1.061 388 V CA -1.048 60.965 62.300 -0.478 0.000 0.913 388 V CB 2.107 33.712 31.823 -0.363 0.000 1.005 388 V HN 0.796 nan 8.190 nan 0.000 0.428 389 W N 2.497 123.588 121.300 -0.348 0.000 2.606 389 W HA 0.585 5.240 4.660 -0.007 0.000 0.332 389 W C -1.030 175.109 176.519 -0.634 0.000 1.052 389 W CA -0.691 56.416 57.345 -0.396 0.000 1.223 389 W CB 1.723 30.966 29.460 -0.362 0.000 1.383 389 W HN 0.509 nan 8.180 nan 0.000 0.524 390 Y N 1.166 121.416 120.300 -0.084 0.000 2.361 390 Y HA 0.367 4.914 4.550 -0.006 0.000 0.332 390 Y C -0.175 175.602 175.900 -0.204 0.000 1.101 390 Y CA -0.555 57.490 58.100 -0.091 0.000 1.137 390 Y CB 1.087 39.545 38.460 -0.003 0.000 1.207 390 Y HN 0.093 nan 8.280 nan 0.000 0.463 391 F N 1.381 121.429 119.950 0.162 0.000 2.420 391 F HA 0.206 4.732 4.527 -0.002 0.000 0.342 391 F C 0.117 175.956 175.800 0.065 0.000 1.113 391 F CA -0.879 57.166 58.000 0.076 0.000 1.059 391 F CB 1.022 40.052 39.000 0.049 0.000 1.128 391 F HN 0.447 nan 8.300 nan 0.000 0.475 392 D N 2.360 122.878 120.400 0.197 0.000 2.312 392 D HA 0.353 4.992 4.640 -0.003 0.000 0.252 392 D C 0.822 177.228 176.300 0.177 0.000 1.150 392 D CA -0.008 54.092 54.000 0.166 0.000 0.870 392 D CB 1.719 42.605 40.800 0.142 0.000 1.153 392 D HN 0.581 nan 8.370 nan 0.000 0.457 393 A N 3.760 126.669 122.820 0.148 0.000 1.908 393 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 393 A C 1.815 179.445 177.584 0.077 0.000 1.181 393 A CA 2.009 54.104 52.037 0.097 0.000 0.627 393 A CB -0.641 18.405 19.000 0.077 0.000 0.818 393 A HN 0.761 nan 8.150 nan 0.000 0.445 394 D N -0.962 119.493 120.400 0.092 0.000 2.103 394 D HA -0.159 4.479 4.640 -0.003 0.000 0.199 394 D C 1.994 178.337 176.300 0.072 0.000 0.978 394 D CA 1.494 55.537 54.000 0.072 0.000 0.829 394 D CB -0.241 40.602 40.800 0.072 0.000 0.981 394 D HN 0.579 nan 8.370 nan 0.000 0.464 395 E N -0.322 119.940 120.200 0.102 0.000 2.077 395 E HA -0.264 4.084 4.350 -0.003 0.000 0.193 395 E C 2.190 178.839 176.600 0.082 0.000 0.989 395 E CA 0.776 57.233 56.400 0.095 0.000 0.800 395 E CB -0.018 29.753 29.700 0.118 0.000 0.746 395 E HN 0.073 nan 8.360 nan 0.000 0.452 396 R N 0.505 121.061 120.500 0.094 0.000 2.083 396 R HA -0.134 4.204 4.340 -0.003 0.000 0.237 396 R C 2.151 178.447 176.300 -0.006 0.000 1.137 396 R CA 1.804 57.931 56.100 0.046 0.000 0.951 396 R CB -0.591 29.711 30.300 0.003 0.000 0.851 396 R HN 0.182 nan 8.270 nan 0.000 0.434 397 A N 0.508 123.328 122.820 0.000 0.000 1.972 397 A HA -0.115 4.203 4.320 -0.003 0.000 0.219 397 A C 1.913 179.494 177.584 -0.004 0.000 1.169 397 A CA 1.540 53.570 52.037 -0.011 0.000 0.635 397 A CB -0.351 18.647 19.000 -0.002 0.000 0.810 397 A HN 0.410 nan 8.150 nan 0.000 0.446 398 R N -0.517 119.990 120.500 0.011 0.000 2.317 398 R HA 0.346 4.684 4.340 -0.003 0.000 0.208 398 R C 0.570 176.877 176.300 0.012 0.000 0.914 398 R CA 0.263 56.370 56.100 0.011 0.000 1.060 398 R CB -0.027 30.285 30.300 0.020 0.000 1.015 398 R HN 0.418 nan 8.270 nan 0.000 0.498 399 A N 1.874 124.701 122.820 0.011 0.000 2.425 399 A HA 0.147 4.465 4.320 -0.003 0.000 0.249 399 A C -0.079 177.506 177.584 0.001 0.000 1.084 399 A CA -0.075 51.970 52.037 0.014 0.000 0.781 399 A CB 0.328 19.340 19.000 0.020 0.000 1.019 399 A HN 0.141 nan 8.150 nan 0.000 0.490 400 K N 1.266 121.668 120.400 0.004 0.000 2.202 400 K HA 0.373 4.692 4.320 -0.003 0.000 0.264 400 K C 0.183 176.779 176.600 -0.008 0.000 1.010 400 K CA -0.566 55.720 56.287 -0.002 0.000 0.940 400 K CB 0.849 33.350 32.500 0.002 0.000 0.983 400 K HN 0.495 nan 8.250 nan 0.000 0.475 407 E N -0.022 119.990 120.200 -0.313 0.000 2.274 407 E HA 0.015 4.363 4.350 -0.003 0.000 0.194 407 E C 2.073 178.278 176.600 -0.657 0.000 0.996 407 E CA 1.282 57.290 56.400 -0.653 0.000 0.840 407 E CB -0.005 28.905 29.700 -1.316 0.000 0.772 407 E HN 0.497 nan 8.360 nan 0.000 0.491 408 K N -0.902 119.283 120.400 -0.360 0.000 2.360 408 K HA -0.052 4.267 4.320 -0.003 0.000 0.201 408 K C 1.690 178.295 176.600 0.008 0.000 1.046 408 K CA 0.970 57.168 56.287 -0.148 0.000 0.945 408 K CB -0.027 32.393 32.500 -0.133 0.000 0.750 408 K HN 0.184 nan 8.250 nan 0.000 0.464 409 G N 0.675 109.447 108.800 -0.046 0.000 3.042 409 G HA2 0.056 4.015 3.960 -0.003 0.000 0.212 409 G HA3 0.056 4.015 3.960 -0.003 0.000 0.212 409 G C 0.249 175.091 174.900 -0.098 0.000 1.166 409 G CA -0.246 44.849 45.100 -0.009 0.000 0.767 409 G HN -0.018 nan 8.290 nan 0.000 0.546 410 V N 1.032 120.885 119.914 -0.101 0.000 2.406 410 V HA 0.335 4.454 4.120 -0.003 0.000 0.272 410 V C 0.308 176.340 176.094 -0.104 0.000 1.043 410 V CA -0.744 61.469 62.300 -0.145 0.000 0.915 410 V CB 1.277 33.010 31.823 -0.150 0.000 0.988 410 V HN 0.268 nan 8.190 nan 0.000 0.466 411 R N 4.535 124.867 120.500 -0.281 0.000 2.198 411 R HA 0.552 4.890 4.340 -0.003 0.000 0.339 411 R C -0.958 175.299 176.300 -0.072 0.000 1.020 411 R CA -0.348 55.599 56.100 -0.254 0.000 0.864 411 R CB 1.098 31.055 30.300 -0.573 0.000 1.105 411 R HN 0.581 nan 8.270 nan 0.000 0.463 412 V N 3.406 123.339 119.914 0.032 0.000 2.863 412 V HA 0.175 4.294 4.120 -0.003 0.000 0.307 412 V C 0.389 176.513 176.094 0.051 0.000 1.061 412 V CA -0.731 61.585 62.300 0.027 0.000 1.024 412 V CB 1.624 33.469 31.823 0.037 0.000 1.049 412 V HN 0.728 nan 8.190 nan 0.000 0.471 413 E N 1.443 121.665 120.200 0.038 0.000 2.390 413 E HA 0.236 4.584 4.350 -0.003 0.000 0.261 413 E C -0.596 176.049 176.600 0.075 0.000 1.076 413 E CA -0.557 55.875 56.400 0.054 0.000 0.905 413 E CB 0.778 30.498 29.700 0.033 0.000 0.984 413 E HN 0.287 nan 8.360 nan 0.000 0.427 414 L N 2.749 124.032 121.223 0.100 0.000 2.456 414 L HA -0.032 4.307 4.340 -0.003 0.000 0.272 414 L C 0.511 177.424 176.870 0.071 0.000 1.189 414 L CA 0.317 55.226 54.840 0.115 0.000 0.846 414 L CB -0.226 41.912 42.059 0.132 0.000 1.111 414 L HN 0.307 nan 8.230 nan 0.000 0.475 415 N N 2.039 120.780 118.700 0.068 0.000 2.441 415 N HA 0.119 4.857 4.740 -0.003 0.000 0.251 415 N C -0.112 175.415 175.510 0.029 0.000 1.242 415 N CA 0.084 53.159 53.050 0.043 0.000 0.898 415 N CB 0.445 38.957 38.487 0.040 0.000 1.100 415 N HN 0.440 nan 8.380 nan 0.000 0.443 416 K N 0.000 120.410 120.400 0.017 0.000 2.780 416 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 416 K CA 0.000 56.291 56.287 0.007 0.000 0.838 416 K CB 0.000 32.504 32.500 0.007 0.000 1.064 416 K HN 0.000 nan 8.250 nan 0.000 0.543