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 3dl2_1_B DATA FIRST_RESID 169 DATA SEQUENCE GSSKSXXXXX XXXVNKITVV GGGELGIACT LAISAKGIAD RLVLLDLSEG DATA SEQUENCE TKGATMDLEI FNLPNVEISK DLSASAHSKV VIFTVNSXXX XQSYLDVVQS DATA SEQUENCE NVDMFRALVP ALGHYSQHSV LLVASQPVEI MTYVTWKLST FPANRVIGIG DATA SEQUENCE CNLDSQRLQY IITNVLKAQT XXKEVWVIGE QGEDKVLTWS GQEEVVSHTS DATA SEQUENCE QVQLSNRAME LLRVKGQRSW SVGLSVADMV DSIVNNKKKV HSVSALAKGY DATA SEQUENCE YDINSEVFLS LPCILGTNGV SEVIKTXLKX DTVTEKLQSS ASSIHSLQQQ DATA SEQUENCE LKL 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 169 G HA2 0.000 nan 3.960 nan 0.000 0.244 169 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 169 G C 0.000 174.901 174.900 0.001 0.000 0.946 169 G CA 0.000 45.101 45.100 0.001 0.000 0.502 170 S N 0.807 116.507 115.700 0.001 0.000 2.406 170 S HA 0.205 4.676 4.470 0.001 0.000 0.228 170 S C 1.431 176.031 174.600 0.001 0.000 1.020 170 S CA 0.845 59.045 58.200 0.001 0.000 0.965 170 S CB -0.040 63.160 63.200 0.001 0.000 0.798 170 S HN 0.484 nan 8.310 nan 0.000 0.488 171 S N 1.840 117.540 115.700 0.001 0.000 2.558 171 S HA 0.094 4.564 4.470 0.001 0.000 0.288 171 S C -0.301 174.300 174.600 0.001 0.000 1.318 171 S CA 0.095 58.296 58.200 0.001 0.000 1.056 171 S CB 0.134 63.335 63.200 0.001 0.000 0.853 171 S HN 0.241 nan 8.310 nan 0.000 0.505 172 K N 3.276 123.677 120.400 0.000 0.000 2.358 172 K HA 0.403 4.724 4.320 0.001 0.000 0.260 172 K C 0.253 176.853 176.600 0.000 0.000 0.956 172 K CA -0.337 55.951 56.287 0.000 0.000 0.834 172 K CB 1.557 34.058 32.500 0.000 0.000 1.102 172 K HN 1.037 nan 8.250 nan 0.000 0.431 183 N N 3.474 122.185 118.700 0.019 0.000 2.469 183 N HA 0.368 5.108 4.740 0.001 0.000 0.239 183 N C -0.463 175.063 175.510 0.026 0.000 1.053 183 N CA -0.517 52.548 53.050 0.025 0.000 0.937 183 N CB 1.161 39.663 38.487 0.025 0.000 1.163 183 N HN 0.602 nan 8.380 nan 0.000 0.509 184 K N 3.383 123.803 120.400 0.033 0.000 2.201 184 K HA 0.433 4.753 4.320 0.001 0.000 0.278 184 K C -1.019 175.596 176.600 0.025 0.000 1.027 184 K CA -0.346 55.959 56.287 0.030 0.000 0.909 184 K CB 0.711 33.237 32.500 0.043 0.000 1.062 184 K HN 0.420 nan 8.250 nan 0.000 0.465 185 I N 2.825 123.402 120.570 0.010 0.000 2.498 185 I HA 0.198 4.368 4.170 0.001 0.000 0.290 185 I C -0.627 175.474 176.117 -0.026 0.000 1.032 185 I CA -0.742 60.557 61.300 -0.002 0.000 1.073 185 I CB 2.481 40.483 38.000 0.003 0.000 1.251 185 I HN 0.549 nan 8.210 nan 0.000 0.426 186 T N 5.230 119.752 114.554 -0.054 0.000 2.779 186 T HA 0.445 4.796 4.350 0.001 0.000 0.280 186 T C -0.307 174.312 174.700 -0.134 0.000 0.987 186 T CA -0.458 61.584 62.100 -0.097 0.000 0.966 186 T CB 1.587 70.379 68.868 -0.127 0.000 0.933 186 T HN 0.160 nan 8.240 nan 0.000 0.442 187 V N 4.359 124.201 119.914 -0.119 0.000 2.370 187 V HA 0.307 4.427 4.120 0.001 0.000 0.279 187 V C 0.122 176.112 176.094 -0.174 0.000 1.029 187 V CA -0.753 61.468 62.300 -0.132 0.000 0.870 187 V CB 1.430 33.207 31.823 -0.076 0.000 0.984 187 V HN 0.690 nan 8.190 nan 0.000 0.451 188 V N 4.745 124.506 119.914 -0.255 0.000 2.348 188 V HA 0.827 4.948 4.120 0.001 0.000 0.270 188 V C 0.670 176.672 176.094 -0.153 0.000 1.037 188 V CA 0.443 62.579 62.300 -0.272 0.000 0.872 188 V CB 0.412 31.925 31.823 -0.516 0.000 1.002 188 V HN 1.263 nan 8.190 nan 0.000 0.464 189 G N 3.617 112.352 108.800 -0.109 0.000 3.014 189 G HA2 0.236 4.196 3.960 0.001 0.000 0.683 189 G HA3 0.236 4.196 3.960 0.001 0.000 0.683 189 G C 0.107 174.970 174.900 -0.062 0.000 1.271 189 G CA -0.453 44.606 45.100 -0.067 0.000 0.843 189 G HN 1.107 nan 8.290 nan 0.000 0.612 190 G N 0.368 109.136 108.800 -0.052 0.000 3.605 190 G HA2 0.650 4.610 3.960 0.001 0.000 0.277 190 G HA3 0.650 4.610 3.960 0.001 0.000 0.277 190 G C 0.931 175.798 174.900 -0.056 0.000 1.093 190 G CA 1.025 46.095 45.100 -0.050 0.000 0.821 190 G HN 1.323 nan 8.290 nan 0.000 0.532 191 G N -0.442 108.321 108.800 -0.061 0.000 2.553 191 G HA2 0.265 4.225 3.960 0.001 0.000 0.278 191 G HA3 0.265 4.225 3.960 0.001 0.000 0.278 191 G C 0.763 175.592 174.900 -0.118 0.000 1.349 191 G CA -0.293 44.764 45.100 -0.073 0.000 1.037 191 G HN 0.208 nan 8.290 nan 0.000 0.508 192 E N -1.152 118.956 120.200 -0.153 0.000 2.097 192 E HA -0.183 4.168 4.350 0.001 0.000 0.196 192 E C 2.445 178.850 176.600 -0.324 0.000 1.000 192 E CA 0.979 57.218 56.400 -0.268 0.000 0.804 192 E CB -0.114 29.412 29.700 -0.291 0.000 0.740 192 E HN 0.289 nan 8.360 nan 0.000 0.454 193 L N 0.518 121.611 121.223 -0.216 0.000 2.056 193 L HA -0.044 4.296 4.340 0.001 0.000 0.207 193 L C 2.182 178.971 176.870 -0.134 0.000 1.078 193 L CA 2.163 56.897 54.840 -0.176 0.000 0.749 193 L CB -0.864 41.139 42.059 -0.094 0.000 0.901 193 L HN 0.069 nan 8.230 nan 0.000 0.433 194 G N -0.053 108.683 108.800 -0.106 0.000 2.418 194 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 194 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 194 G C 1.520 176.374 174.900 -0.078 0.000 1.158 194 G CA 0.930 45.983 45.100 -0.078 0.000 0.771 194 G HN 0.361 nan 8.290 nan 0.000 0.545 195 I N 1.884 122.387 120.570 -0.112 0.000 2.226 195 I HA -0.124 4.046 4.170 0.001 0.000 0.245 195 I C 3.259 179.333 176.117 -0.073 0.000 1.100 195 I CA 1.215 62.461 61.300 -0.091 0.000 1.374 195 I CB -1.357 36.567 38.000 -0.127 0.000 1.057 195 I HN 0.263 nan 8.210 nan 0.000 0.413 196 A N 0.255 122.944 122.820 -0.218 0.000 1.902 196 A HA -0.229 4.091 4.320 0.001 0.000 0.217 196 A C 2.619 180.242 177.584 0.066 0.000 1.181 196 A CA 1.942 53.911 52.037 -0.113 0.000 0.623 196 A CB -1.185 17.613 19.000 -0.336 0.000 0.818 196 A HN 0.506 nan 8.150 nan 0.000 0.443 197 C N -1.066 118.236 119.300 0.004 0.000 2.413 197 C HA -0.098 4.362 4.460 0.001 0.000 0.276 197 C C 3.055 178.071 174.990 0.043 0.000 1.236 197 C CA 1.569 60.602 59.018 0.026 0.000 1.735 197 C CB -1.590 26.149 27.740 -0.002 0.000 2.031 197 C HN 0.657 nan 8.230 nan 0.000 0.474 198 T N 1.587 116.161 114.554 0.033 0.000 2.684 198 T HA -0.157 4.193 4.350 0.001 0.000 0.267 198 T C 1.728 176.478 174.700 0.083 0.000 1.036 198 T CA 1.406 63.534 62.100 0.046 0.000 1.148 198 T CB -0.364 68.525 68.868 0.035 0.000 0.863 198 T HN 0.462 nan 8.240 nan 0.000 0.436 199 L N 0.553 121.849 121.223 0.122 0.000 2.056 199 L HA -0.070 4.270 4.340 0.001 0.000 0.207 199 L C 3.070 180.016 176.870 0.127 0.000 1.078 199 L CA 1.194 56.124 54.840 0.150 0.000 0.749 199 L CB -0.689 41.505 42.059 0.224 0.000 0.901 199 L HN 0.262 nan 8.230 nan 0.000 0.433 200 A N 0.307 123.208 122.820 0.135 0.000 1.902 200 A HA -0.180 4.141 4.320 0.001 0.000 0.217 200 A C 2.190 179.819 177.584 0.075 0.000 1.181 200 A CA 1.497 53.596 52.037 0.104 0.000 0.623 200 A CB -0.622 18.445 19.000 0.112 0.000 0.818 200 A HN 0.340 nan 8.150 nan 0.000 0.443 201 I N -0.133 120.477 120.570 0.067 0.000 2.226 201 I HA -0.223 3.948 4.170 0.001 0.000 0.245 201 I C 2.661 178.809 176.117 0.052 0.000 1.100 201 I CA 1.475 62.806 61.300 0.052 0.000 1.374 201 I CB -0.234 37.790 38.000 0.040 0.000 1.057 201 I HN 0.235 nan 8.210 nan 0.000 0.413 202 S N 0.844 116.581 115.700 0.063 0.000 2.368 202 S HA -0.150 4.320 4.470 0.001 0.000 0.225 202 S C 2.285 176.922 174.600 0.062 0.000 1.030 202 S CA 1.220 59.459 58.200 0.065 0.000 0.999 202 S CB -0.431 62.822 63.200 0.089 0.000 0.844 202 S HN 0.537 nan 8.310 nan 0.000 0.459 203 A N 1.386 124.246 122.820 0.067 0.000 1.940 203 A HA -0.111 4.210 4.320 0.001 0.000 0.219 203 A C 2.010 179.619 177.584 0.042 0.000 1.176 203 A CA 1.500 53.570 52.037 0.055 0.000 0.631 203 A CB -0.318 18.711 19.000 0.049 0.000 0.814 203 A HN 0.409 nan 8.150 nan 0.000 0.446 204 K N -1.884 118.541 120.400 0.043 0.000 2.367 204 K HA 0.226 4.547 4.320 0.001 0.000 0.194 204 K C 0.825 177.446 176.600 0.034 0.000 1.027 204 K CA 0.478 56.787 56.287 0.037 0.000 1.075 204 K CB 0.054 32.578 32.500 0.040 0.000 0.845 204 K HN 0.633 nan 8.250 nan 0.000 0.529 205 G N 1.972 110.793 108.800 0.034 0.000 2.246 205 G HA2 -0.255 3.705 3.960 0.001 0.000 0.273 205 G HA3 -0.255 3.705 3.960 0.001 0.000 0.273 205 G C 0.544 175.461 174.900 0.028 0.000 1.055 205 G CA 0.257 45.374 45.100 0.029 0.000 0.851 205 G HN 0.288 nan 8.290 nan 0.000 0.500 206 I N 0.318 120.907 120.570 0.032 0.000 2.353 206 I HA 0.140 4.310 4.170 0.001 0.000 0.248 206 I C 2.079 178.212 176.117 0.027 0.000 1.119 206 I CA 1.222 62.540 61.300 0.031 0.000 1.417 206 I CB -0.089 37.932 38.000 0.034 0.000 1.078 206 I HN 0.478 nan 8.210 nan 0.000 0.421 207 A N 0.604 123.439 122.820 0.025 0.000 2.331 207 A HA 0.141 4.461 4.320 0.001 0.000 0.283 207 A C 0.541 178.136 177.584 0.018 0.000 1.142 207 A CA -0.425 51.625 52.037 0.021 0.000 0.812 207 A CB 0.347 19.359 19.000 0.020 0.000 1.074 207 A HN 0.142 nan 8.150 nan 0.000 0.497 208 D N 0.820 121.230 120.400 0.016 0.000 2.162 208 D HA 0.022 4.662 4.640 0.001 0.000 0.203 208 D C 0.387 176.694 176.300 0.011 0.000 0.967 208 D CA 1.290 55.298 54.000 0.013 0.000 0.840 208 D CB 0.251 41.059 40.800 0.012 0.000 0.972 208 D HN 0.545 nan 8.370 nan 0.000 0.482 209 R N -0.096 120.411 120.500 0.012 0.000 2.604 209 R HA 0.545 4.885 4.340 0.001 0.000 0.281 209 R C -1.271 175.034 176.300 0.008 0.000 1.020 209 R CA -0.609 55.497 56.100 0.009 0.000 0.899 209 R CB 2.545 32.851 30.300 0.010 0.000 1.205 209 R HN -0.045 nan 8.270 nan 0.000 0.450 210 L N 2.955 124.181 121.223 0.004 0.000 2.381 210 L HA 0.539 4.879 4.340 0.001 0.000 0.274 210 L C -1.289 175.574 176.870 -0.011 0.000 0.988 210 L CA -0.857 53.982 54.840 -0.001 0.000 0.824 210 L CB 2.055 44.118 42.059 0.007 0.000 1.263 210 L HN 0.329 nan 8.230 nan 0.000 0.410 211 V N 5.620 125.518 119.914 -0.027 0.000 2.370 211 V HA 0.355 4.475 4.120 0.001 0.000 0.283 211 V C -0.337 175.725 176.094 -0.053 0.000 1.023 211 V CA -0.540 61.736 62.300 -0.041 0.000 0.857 211 V CB 1.623 33.413 31.823 -0.056 0.000 0.985 211 V HN 0.544 nan 8.190 nan 0.000 0.443 212 L N 6.914 128.109 121.223 -0.046 0.000 2.265 212 L HA 0.519 4.859 4.340 0.001 0.000 0.289 212 L C -0.443 176.387 176.870 -0.065 0.000 1.033 212 L CA 0.143 54.951 54.840 -0.054 0.000 0.814 212 L CB 0.922 42.962 42.059 -0.032 0.000 1.203 212 L HN 0.526 nan 8.230 nan 0.000 0.423 213 L N 4.883 126.052 121.223 -0.090 0.000 2.283 213 L HA 0.276 4.617 4.340 0.001 0.000 0.287 213 L C -0.294 176.531 176.870 -0.076 0.000 1.073 213 L CA -0.338 54.447 54.840 -0.092 0.000 0.822 213 L CB 0.685 42.670 42.059 -0.122 0.000 1.186 213 L HN 0.591 nan 8.230 nan 0.000 0.436 214 D N 4.724 125.089 120.400 -0.058 0.000 2.411 214 D HA 0.205 4.845 4.640 0.001 0.000 0.225 214 D C 0.444 176.718 176.300 -0.043 0.000 1.156 214 D CA -0.125 53.847 54.000 -0.045 0.000 0.874 214 D CB 1.021 41.800 40.800 -0.034 0.000 1.034 214 D HN 0.391 nan 8.370 nan 0.000 0.502 215 L N 2.438 123.635 121.223 -0.043 0.000 2.700 215 L HA 0.131 4.471 4.340 0.001 0.000 0.234 215 L C 1.122 177.977 176.870 -0.025 0.000 1.156 215 L CA -0.303 54.515 54.840 -0.037 0.000 0.946 215 L CB -0.205 41.828 42.059 -0.043 0.000 1.216 215 L HN 0.267 nan 8.230 nan 0.000 0.493 216 S N -1.367 114.319 115.700 -0.023 0.000 2.634 216 S HA 0.114 4.584 4.470 0.001 0.000 0.261 216 S C 0.282 174.874 174.600 -0.014 0.000 1.271 216 S CA -0.669 57.521 58.200 -0.016 0.000 0.985 216 S CB 0.804 63.994 63.200 -0.017 0.000 0.968 216 S HN 0.105 nan 8.310 nan 0.000 0.568 217 E N 0.491 120.685 120.200 -0.011 0.000 2.406 217 E HA 0.235 4.586 4.350 0.001 0.000 0.258 217 E C 1.582 178.176 176.600 -0.010 0.000 1.043 217 E CA 0.303 56.697 56.400 -0.009 0.000 0.929 217 E CB -0.074 29.622 29.700 -0.007 0.000 0.969 217 E HN 0.817 nan 8.360 nan 0.000 0.462 218 G N 2.691 111.485 108.800 -0.010 0.000 2.516 218 G HA2 -0.310 3.650 3.960 0.001 0.000 0.221 218 G HA3 -0.310 3.650 3.960 0.001 0.000 0.221 218 G C 1.478 176.374 174.900 -0.008 0.000 1.107 218 G CA 1.216 46.310 45.100 -0.010 0.000 0.747 218 G HN 0.631 nan 8.290 nan 0.000 0.567 219 T N 0.772 115.322 114.554 -0.006 0.000 2.759 219 T HA -0.112 4.238 4.350 0.001 0.000 0.269 219 T C 2.456 177.154 174.700 -0.005 0.000 1.042 219 T CA 1.408 63.505 62.100 -0.005 0.000 1.140 219 T CB -0.144 68.721 68.868 -0.004 0.000 0.864 219 T HN 0.325 nan 8.240 nan 0.000 0.455 220 K N 0.501 120.898 120.400 -0.006 0.000 2.283 220 K HA 0.211 4.531 4.320 0.001 0.000 0.202 220 K C 1.871 178.468 176.600 -0.006 0.000 1.048 220 K CA 0.439 56.722 56.287 -0.006 0.000 0.948 220 K CB -1.172 31.323 32.500 -0.008 0.000 0.742 220 K HN 0.744 nan 8.250 nan 0.000 0.458 221 G N 0.363 109.159 108.800 -0.006 0.000 2.323 221 G HA2 -0.315 3.645 3.960 0.001 0.000 0.292 221 G HA3 -0.315 3.645 3.960 0.001 0.000 0.292 221 G C 0.960 175.857 174.900 -0.005 0.000 1.040 221 G CA 0.696 45.793 45.100 -0.004 0.000 0.942 221 G HN 0.601 nan 8.290 nan 0.000 0.506 222 A N -0.407 122.408 122.820 -0.010 0.000 1.958 222 A HA -0.006 4.314 4.320 0.001 0.000 0.221 222 A C 2.456 180.033 177.584 -0.012 0.000 1.178 222 A CA 2.842 54.871 52.037 -0.014 0.000 0.642 222 A CB -0.480 18.508 19.000 -0.020 0.000 0.816 222 A HN 1.756 nan 8.150 nan 0.000 0.453 223 T N -4.093 110.456 114.554 -0.008 0.000 3.129 223 T HA 0.317 4.667 4.350 0.001 0.000 0.267 223 T C 1.337 176.044 174.700 0.011 0.000 1.018 223 T CA 0.587 62.685 62.100 -0.002 0.000 0.903 223 T CB -0.154 68.712 68.868 -0.004 0.000 1.067 223 T HN 0.399 nan 8.240 nan 0.000 0.549 224 M N 1.948 121.554 119.600 0.010 0.000 2.108 224 M HA -0.199 4.281 4.480 0.001 0.000 0.257 224 M C 1.167 177.487 176.300 0.033 0.000 1.071 224 M CA 2.175 57.485 55.300 0.018 0.000 1.093 224 M CB -0.307 32.301 32.600 0.013 0.000 1.345 224 M HN 0.114 nan 8.290 nan 0.000 0.403 225 D N 0.415 120.833 120.400 0.030 0.000 2.144 225 D HA -0.140 4.501 4.640 0.001 0.000 0.200 225 D C 1.936 178.283 176.300 0.079 0.000 0.978 225 D CA 1.157 55.182 54.000 0.041 0.000 0.833 225 D CB -0.384 40.423 40.800 0.012 0.000 0.961 225 D HN 0.365 nan 8.370 nan 0.000 0.470 226 L N 1.278 122.543 121.223 0.070 0.000 2.093 226 L HA -0.107 4.233 4.340 0.001 0.000 0.208 226 L C 2.078 179.029 176.870 0.135 0.000 1.085 226 L CA 1.507 56.418 54.840 0.118 0.000 0.755 226 L CB -0.248 41.856 42.059 0.075 0.000 0.904 226 L HN -0.168 nan 8.230 nan 0.000 0.435 227 E N -0.170 120.079 120.200 0.082 0.000 2.051 227 E HA -0.205 4.145 4.350 0.001 0.000 0.192 227 E C 2.306 178.950 176.600 0.074 0.000 0.991 227 E CA 1.669 58.106 56.400 0.062 0.000 0.799 227 E CB -0.246 29.475 29.700 0.035 0.000 0.748 227 E HN 0.548 nan 8.360 nan 0.000 0.449 228 I N 0.348 120.971 120.570 0.089 0.000 2.163 228 I HA -0.286 3.885 4.170 0.001 0.000 0.243 228 I C 2.356 178.557 176.117 0.141 0.000 1.085 228 I CA 0.981 62.337 61.300 0.094 0.000 1.347 228 I CB -0.324 37.730 38.000 0.089 0.000 1.044 228 I HN 0.021 nan 8.210 nan 0.000 0.408 229 F N 2.047 122.002 119.950 0.010 0.000 2.161 229 F HA -0.228 4.299 4.527 0.001 0.000 0.300 229 F C 1.270 177.075 175.800 0.008 0.000 1.089 229 F CA 1.251 59.257 58.000 0.011 0.000 1.282 229 F CB -0.481 38.529 39.000 0.018 0.000 1.010 229 F HN 0.210 nan 8.300 nan 0.000 0.485 230 N N 0.778 119.497 118.700 0.032 0.000 2.681 230 N HA -0.237 4.504 4.740 0.001 0.000 0.259 230 N C -0.911 174.509 175.510 -0.150 0.000 1.066 230 N CA 0.451 53.465 53.050 -0.059 0.000 0.717 230 N CB -1.505 36.940 38.487 -0.070 0.000 0.885 230 N HN 0.342 nan 8.380 nan 0.000 0.547 231 L N 1.343 122.523 121.223 -0.072 0.000 2.455 231 L HA 0.113 4.453 4.340 0.001 0.000 0.272 231 L C -0.563 176.279 176.870 -0.047 0.000 1.174 231 L CA -1.369 53.430 54.840 -0.069 0.000 0.869 231 L CB 0.320 42.414 42.059 0.058 0.000 1.130 231 L HN 0.253 nan 8.230 nan 0.000 0.474 232 P HA -0.166 nan 4.420 nan 0.000 0.216 232 P C 0.289 177.577 177.300 -0.020 0.000 1.154 232 P CA 1.576 64.650 63.100 -0.042 0.000 0.865 232 P CB 0.143 31.819 31.700 -0.040 0.000 0.789 233 N N -1.721 116.974 118.700 -0.008 0.000 2.275 233 N HA 0.158 4.898 4.740 0.001 0.000 0.236 233 N C -0.964 174.549 175.510 0.005 0.000 1.154 233 N CA -0.251 52.798 53.050 -0.001 0.000 0.866 233 N CB 0.635 39.124 38.487 0.003 0.000 1.093 233 N HN -0.100 nan 8.380 nan 0.000 0.515 234 V N 1.079 120.998 119.914 0.008 0.000 2.398 234 V HA 0.264 4.384 4.120 0.001 0.000 0.286 234 V C -0.102 175.996 176.094 0.006 0.000 1.026 234 V CA -0.671 61.638 62.300 0.014 0.000 0.868 234 V CB 1.731 33.575 31.823 0.036 0.000 0.982 234 V HN 0.162 nan 8.190 nan 0.000 0.443 235 E N 4.869 125.068 120.200 -0.002 0.000 2.176 235 E HA 0.560 4.910 4.350 0.001 0.000 0.267 235 E C -1.323 175.269 176.600 -0.014 0.000 0.893 235 E CA -0.658 55.737 56.400 -0.009 0.000 0.761 235 E CB 1.535 31.225 29.700 -0.016 0.000 1.133 235 E HN 0.640 nan 8.360 nan 0.000 0.409 236 I N 3.006 123.570 120.570 -0.011 0.000 2.353 236 I HA 0.307 4.477 4.170 0.001 0.000 0.293 236 I C 0.098 176.199 176.117 -0.027 0.000 0.992 236 I CA -0.297 60.993 61.300 -0.017 0.000 1.268 236 I CB 1.778 39.775 38.000 -0.005 0.000 1.387 236 I HN 0.340 nan 8.210 nan 0.000 0.478 237 S N 4.118 119.794 115.700 -0.039 0.000 2.579 237 S HA 0.453 4.923 4.470 0.001 0.000 0.272 237 S C -0.188 174.381 174.600 -0.052 0.000 1.141 237 S CA -0.768 57.404 58.200 -0.047 0.000 0.843 237 S CB 1.650 64.814 63.200 -0.061 0.000 1.122 237 S HN 0.661 nan 8.310 nan 0.000 0.468 238 K N 0.834 121.205 120.400 -0.049 0.000 2.373 238 K HA 0.221 4.541 4.320 0.001 0.000 0.202 238 K C -0.705 175.861 176.600 -0.057 0.000 1.025 238 K CA -0.252 56.006 56.287 -0.048 0.000 1.115 238 K CB 0.309 32.788 32.500 -0.035 0.000 0.858 238 K HN 0.408 nan 8.250 nan 0.000 0.525 239 D N 1.469 121.825 120.400 -0.072 0.000 2.359 239 D HA 0.124 4.764 4.640 0.001 0.000 0.230 239 D C 1.045 177.261 176.300 -0.140 0.000 1.118 239 D CA -0.248 53.697 54.000 -0.092 0.000 0.844 239 D CB 0.988 41.733 40.800 -0.092 0.000 1.059 239 D HN -0.041 nan 8.370 nan 0.000 0.493 240 L N 2.674 123.816 121.223 -0.134 0.000 2.129 240 L HA -0.225 4.116 4.340 0.001 0.000 0.212 240 L C 2.305 178.927 176.870 -0.414 0.000 1.087 240 L CA 1.403 56.144 54.840 -0.167 0.000 0.757 240 L CB -0.533 41.508 42.059 -0.030 0.000 0.896 240 L HN 0.433 nan 8.230 nan 0.000 0.434 241 S N -0.135 115.195 115.700 -0.616 0.000 2.474 241 S HA -0.073 4.397 4.470 0.001 0.000 0.235 241 S C 2.053 176.322 174.600 -0.552 0.000 0.997 241 S CA 0.642 58.198 58.200 -1.072 0.000 0.949 241 S CB -0.235 62.506 63.200 -0.765 0.000 0.766 241 S HN 0.349 nan 8.310 nan 0.000 0.517 242 A N 2.043 124.672 122.820 -0.319 0.000 2.125 242 A HA 0.012 4.332 4.320 0.001 0.000 0.219 242 A C 2.353 179.834 177.584 -0.172 0.000 1.156 242 A CA 1.475 53.397 52.037 -0.191 0.000 0.671 242 A CB -1.003 17.919 19.000 -0.129 0.000 0.794 242 A HN 0.854 nan 8.150 nan 0.000 0.459 243 S N -0.335 115.235 115.700 -0.216 0.000 2.603 243 S HA 0.452 4.922 4.470 0.001 0.000 0.220 243 S C 0.962 175.482 174.600 -0.133 0.000 0.967 243 S CA 0.313 58.423 58.200 -0.150 0.000 0.920 243 S CB -0.734 62.384 63.200 -0.136 0.000 0.773 243 S HN 0.897 nan 8.310 nan 0.000 0.529 244 A N 2.138 124.822 122.820 -0.227 0.000 2.531 244 A HA 0.281 4.602 4.320 0.001 0.000 0.236 244 A C 0.755 178.171 177.584 -0.280 0.000 1.062 244 A CA 0.330 52.160 52.037 -0.345 0.000 0.760 244 A CB -0.538 18.121 19.000 -0.569 0.000 0.995 244 A HN 0.739 nan 8.150 nan 0.000 0.501 245 H N -0.062 119.057 119.070 0.082 0.000 2.936 245 H HA -0.128 4.428 4.556 0.001 0.000 0.276 245 H C 0.235 175.597 175.328 0.056 0.000 1.216 245 H CA 0.617 56.706 56.048 0.068 0.000 1.132 245 H CB -2.329 27.460 29.762 0.045 0.000 1.303 245 H HN 0.581 nan 8.280 nan 0.000 0.370 246 S N 0.277 116.042 115.700 0.109 0.000 2.576 246 S HA 0.172 4.642 4.470 0.001 0.000 0.276 246 S C 1.642 176.303 174.600 0.102 0.000 1.339 246 S CA -0.108 58.140 58.200 0.081 0.000 1.039 246 S CB 2.269 65.492 63.200 0.038 0.000 0.902 246 S HN 0.412 nan 8.310 nan 0.000 0.516 247 K N 1.731 122.179 120.400 0.080 0.000 2.116 247 K HA 0.121 4.441 4.320 0.001 0.000 0.203 247 K C -0.143 176.510 176.600 0.087 0.000 1.052 247 K CA 0.835 57.171 56.287 0.081 0.000 0.952 247 K CB 0.185 32.720 32.500 0.059 0.000 0.729 247 K HN 0.452 nan 8.250 nan 0.000 0.446 248 V N 0.906 120.860 119.914 0.068 0.000 2.760 248 V HA 0.378 4.498 4.120 0.001 0.000 0.309 248 V C -1.277 174.833 176.094 0.027 0.000 1.077 248 V CA -1.116 61.223 62.300 0.065 0.000 0.910 248 V CB 2.102 33.952 31.823 0.045 0.000 1.008 248 V HN -0.222 nan 8.190 nan 0.000 0.424 249 V N 5.703 125.633 119.914 0.025 0.000 2.378 249 V HA 0.527 4.647 4.120 0.001 0.000 0.288 249 V C -0.351 175.647 176.094 -0.159 0.000 1.016 249 V CA -0.342 61.888 62.300 -0.116 0.000 0.840 249 V CB 1.607 33.343 31.823 -0.145 0.000 0.994 249 V HN 0.709 nan 8.190 nan 0.000 0.431 250 I N 5.219 125.651 120.570 -0.229 0.000 2.312 250 I HA 0.419 4.589 4.170 0.001 0.000 0.290 250 I C -0.692 175.272 176.117 -0.256 0.000 1.008 250 I CA -0.164 61.063 61.300 -0.122 0.000 1.226 250 I CB 0.968 38.936 38.000 -0.053 0.000 1.371 250 I HN 0.403 nan 8.210 nan 0.000 0.468 251 F N 4.161 124.103 119.950 -0.014 0.000 2.390 251 F HA 0.216 4.743 4.527 0.000 0.000 0.361 251 F C 1.487 177.310 175.800 0.039 0.000 1.124 251 F CA -0.369 57.613 58.000 -0.030 0.000 1.149 251 F CB 1.108 40.091 39.000 -0.029 0.000 1.160 251 F HN 0.527 nan 8.300 nan 0.000 0.501 252 T N -1.071 113.552 114.554 0.115 0.000 3.003 252 T HA 0.182 4.533 4.350 0.001 0.000 0.261 252 T C 0.340 175.102 174.700 0.102 0.000 1.003 252 T CA -0.040 62.115 62.100 0.091 0.000 0.917 252 T CB -0.662 68.211 68.868 0.010 0.000 1.084 252 T HN 0.234 nan 8.240 nan 0.000 0.522 253 V N 1.021 121.009 119.914 0.124 0.000 2.843 253 V HA 0.520 4.641 4.120 0.001 0.000 0.305 253 V C -0.116 176.107 176.094 0.215 0.000 1.065 253 V CA -0.876 61.497 62.300 0.123 0.000 1.116 253 V CB 0.352 32.219 31.823 0.072 0.000 0.968 253 V HN 0.413 nan 8.190 nan 0.000 0.487 254 N N 0.737 119.520 118.700 0.138 0.000 2.853 254 N HA 0.526 5.266 4.740 0.001 0.000 0.258 254 N C -0.476 175.078 175.510 0.072 0.000 1.444 254 N CA 0.390 53.507 53.050 0.113 0.000 0.837 254 N CB 2.108 40.632 38.487 0.061 0.000 1.489 254 N HN 1.251 nan 8.380 nan 0.000 0.529 261 S N 0.518 116.235 115.700 0.028 0.000 2.576 261 S HA 0.058 4.528 4.470 0.001 0.000 0.272 261 S C 0.789 175.435 174.600 0.077 0.000 1.352 261 S CA -0.218 58.015 58.200 0.054 0.000 1.021 261 S CB 0.593 63.818 63.200 0.040 0.000 0.887 261 S HN 0.667 nan 8.310 nan 0.000 0.542 262 Y N 1.810 122.100 120.300 -0.016 0.000 2.181 262 Y HA -0.092 4.458 4.550 0.000 0.000 0.288 262 Y C 1.991 177.877 175.900 -0.024 0.000 1.146 262 Y CA 1.881 59.969 58.100 -0.020 0.000 1.164 262 Y CB -0.509 37.939 38.460 -0.020 0.000 0.982 262 Y HN 0.688 nan 8.280 nan 0.000 0.515 263 L N 0.336 121.530 121.223 -0.048 0.000 2.083 263 L HA -0.179 4.162 4.340 0.001 0.000 0.209 263 L C 1.723 178.511 176.870 -0.137 0.000 1.083 263 L CA 2.198 56.965 54.840 -0.122 0.000 0.752 263 L CB -0.844 41.198 42.059 -0.029 0.000 0.899 263 L HN 0.117 nan 8.230 nan 0.000 0.433 264 D N -1.000 119.350 120.400 -0.085 0.000 2.144 264 D HA -0.129 4.511 4.640 0.001 0.000 0.200 264 D C 2.342 178.584 176.300 -0.096 0.000 0.978 264 D CA 1.447 55.405 54.000 -0.071 0.000 0.833 264 D CB -0.240 40.538 40.800 -0.036 0.000 0.961 264 D HN 0.260 nan 8.370 nan 0.000 0.470 265 V N 0.654 120.494 119.914 -0.123 0.000 2.270 265 V HA -0.177 3.944 4.120 0.001 0.000 0.245 265 V C 2.530 178.509 176.094 -0.192 0.000 1.043 265 V CA 1.273 63.494 62.300 -0.131 0.000 1.014 265 V CB -0.532 31.228 31.823 -0.104 0.000 0.645 265 V HN 0.094 nan 8.190 nan 0.000 0.447 266 V N -0.263 119.454 119.914 -0.328 0.000 2.343 266 V HA -0.320 3.800 4.120 0.001 0.000 0.247 266 V C 2.528 178.500 176.094 -0.204 0.000 1.051 266 V CA 2.713 64.820 62.300 -0.323 0.000 1.036 266 V CB -0.263 31.280 31.823 -0.468 0.000 0.654 266 V HN 0.655 nan 8.190 nan 0.000 0.451 267 Q N 1.071 120.774 119.800 -0.162 0.000 2.096 267 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 267 Q C 2.384 178.340 176.000 -0.074 0.000 0.982 267 Q CA 2.606 58.348 55.803 -0.102 0.000 0.850 267 Q CB -0.574 28.117 28.738 -0.078 0.000 0.901 267 Q HN 0.893 nan 8.270 nan 0.000 0.422 268 S N -0.637 115.022 115.700 -0.069 0.000 2.382 268 S HA -0.187 4.284 4.470 0.001 0.000 0.228 268 S C 1.874 176.461 174.600 -0.022 0.000 1.027 268 S CA 1.367 59.544 58.200 -0.037 0.000 0.991 268 S CB -0.680 62.501 63.200 -0.032 0.000 0.823 268 S HN 0.567 nan 8.310 nan 0.000 0.469 269 N N 0.658 119.323 118.700 -0.059 0.000 2.142 269 N HA -0.069 4.671 4.740 0.001 0.000 0.186 269 N C 1.683 177.154 175.510 -0.064 0.000 1.023 269 N CA 1.344 54.360 53.050 -0.056 0.000 0.852 269 N CB -0.150 38.246 38.487 -0.152 0.000 0.998 269 N HN 0.308 nan 8.380 nan 0.000 0.424 270 V N 1.683 121.523 119.914 -0.123 0.000 2.332 270 V HA -0.218 3.902 4.120 0.001 0.000 0.248 270 V C 1.554 177.660 176.094 0.020 0.000 1.055 270 V CA 1.720 63.965 62.300 -0.092 0.000 1.038 270 V CB -0.507 31.259 31.823 -0.094 0.000 0.651 270 V HN 0.307 nan 8.190 nan 0.000 0.450 271 D N -0.749 119.659 120.400 0.013 0.000 2.144 271 D HA -0.185 4.455 4.640 0.001 0.000 0.199 271 D C 2.026 178.364 176.300 0.063 0.000 0.984 271 D CA 1.383 55.400 54.000 0.027 0.000 0.834 271 D CB -0.254 40.550 40.800 0.007 0.000 0.955 271 D HN 0.409 nan 8.370 nan 0.000 0.465 272 M N -0.631 119.032 119.600 0.104 0.000 2.117 272 M HA -0.187 4.294 4.480 0.001 0.000 0.262 272 M C 1.637 178.037 176.300 0.167 0.000 1.065 272 M CA 1.321 56.701 55.300 0.133 0.000 1.114 272 M CB -0.060 32.641 32.600 0.168 0.000 1.361 272 M HN -0.132 nan 8.290 nan 0.000 0.408 273 F N 0.601 120.524 119.950 -0.044 0.000 2.186 273 F HA -0.098 4.429 4.527 0.000 0.000 0.299 273 F C 2.398 178.150 175.800 -0.080 0.000 1.090 273 F CA 1.354 59.307 58.000 -0.079 0.000 1.307 273 F CB -0.620 38.290 39.000 -0.151 0.000 1.019 273 F HN 0.133 nan 8.300 nan 0.000 0.489 274 R N -0.328 120.236 120.500 0.106 0.000 2.127 274 R HA -0.096 4.245 4.340 0.001 0.000 0.238 274 R C 2.019 178.319 176.300 0.001 0.000 1.134 274 R CA 1.191 57.306 56.100 0.025 0.000 0.975 274 R CB -0.560 29.747 30.300 0.012 0.000 0.865 274 R HN 0.214 nan 8.270 nan 0.000 0.447 275 A N -0.290 122.535 122.820 0.009 0.000 2.251 275 A HA 0.072 4.392 4.320 0.001 0.000 0.209 275 A C 1.431 179.009 177.584 -0.010 0.000 1.187 275 A CA 0.342 52.377 52.037 -0.003 0.000 0.823 275 A CB 0.207 19.208 19.000 0.002 0.000 0.846 275 A HN 0.185 nan 8.150 nan 0.000 0.486 276 L N -2.301 118.908 121.223 -0.023 0.000 2.775 276 L HA 0.233 4.574 4.340 0.001 0.000 0.175 276 L C 2.093 178.967 176.870 0.008 0.000 1.110 276 L CA 1.161 55.988 54.840 -0.022 0.000 0.862 276 L CB -0.382 41.627 42.059 -0.082 0.000 1.381 276 L HN -0.005 nan 8.230 nan 0.000 0.499 277 V N 1.755 121.638 119.914 -0.052 0.000 2.282 277 V HA -0.207 3.914 4.120 0.001 0.000 0.249 277 V C -0.528 175.530 176.094 -0.059 0.000 1.057 277 V CA 2.599 64.856 62.300 -0.072 0.000 1.032 277 V CB -1.850 29.825 31.823 -0.247 0.000 0.645 277 V HN 0.333 nan 8.190 nan 0.000 0.447 278 P HA -0.106 nan 4.420 nan 0.000 0.217 278 P C 1.645 178.935 177.300 -0.016 0.000 1.150 278 P CA 1.922 64.986 63.100 -0.061 0.000 0.832 278 P CB -0.129 31.532 31.700 -0.065 0.000 0.787 279 A N -0.539 122.288 122.820 0.012 0.000 1.897 279 A HA -0.112 4.208 4.320 0.001 0.000 0.215 279 A C 2.195 179.888 177.584 0.182 0.000 1.181 279 A CA 1.251 53.328 52.037 0.067 0.000 0.620 279 A CB -1.586 17.482 19.000 0.113 0.000 0.821 279 A HN 0.098 nan 8.150 nan 0.000 0.443 280 L N -0.646 120.669 121.223 0.154 0.000 2.093 280 L HA -0.096 4.245 4.340 0.001 0.000 0.208 280 L C 2.803 179.756 176.870 0.137 0.000 1.085 280 L CA 0.995 55.931 54.840 0.160 0.000 0.755 280 L CB -0.803 41.313 42.059 0.095 0.000 0.904 280 L HN 0.486 nan 8.230 nan 0.000 0.435 281 G N -1.011 107.816 108.800 0.044 0.000 2.418 281 G HA2 -0.342 3.618 3.960 0.001 0.000 0.217 281 G HA3 -0.342 3.618 3.960 0.001 0.000 0.217 281 G C 1.370 176.390 174.900 0.202 0.000 1.158 281 G CA 1.028 46.136 45.100 0.014 0.000 0.771 281 G HN 0.423 nan 8.290 nan 0.000 0.545 282 H N -0.791 118.278 119.070 -0.002 0.000 2.387 282 H HA -0.056 4.500 4.556 0.001 0.000 0.299 282 H C 2.028 177.277 175.328 -0.131 0.000 1.090 282 H CA 1.465 57.447 56.048 -0.111 0.000 1.332 282 H CB -0.134 29.451 29.762 -0.295 0.000 1.386 282 H HN 0.394 nan 8.280 nan 0.000 0.516 283 Y N -0.662 119.623 120.300 -0.026 0.000 2.475 283 Y HA 0.202 4.753 4.550 0.001 0.000 0.289 283 Y C 0.885 176.696 175.900 -0.147 0.000 1.121 283 Y CA 0.794 58.812 58.100 -0.135 0.000 1.257 283 Y CB 0.562 38.979 38.460 -0.072 0.000 1.026 283 Y HN 0.055 nan 8.280 nan 0.000 0.555 284 S N 0.264 116.041 115.700 0.129 0.000 2.112 284 S HA 0.157 4.627 4.470 0.001 0.000 0.151 284 S C 0.583 175.312 174.600 0.215 0.000 1.723 284 S CA -0.487 57.802 58.200 0.149 0.000 1.263 284 S CB 0.540 63.831 63.200 0.152 0.000 1.194 284 S HN 0.306 nan 8.310 nan 0.000 0.419 285 Q N 0.397 120.235 119.800 0.064 0.000 2.364 285 Q HA -0.078 4.262 4.340 0.001 0.000 0.207 285 Q C 0.274 175.877 176.000 -0.661 0.000 0.970 285 Q CA 1.203 56.892 55.803 -0.190 0.000 0.888 285 Q CB -0.070 28.481 28.738 -0.311 0.000 0.951 285 Q HN 0.695 nan 8.270 nan 0.000 0.469 286 H N -1.107 117.898 119.070 -0.107 0.000 2.528 286 H HA 0.160 4.716 4.556 0.001 0.000 0.282 286 H C 0.124 175.414 175.328 -0.064 0.000 1.097 286 H CA -0.223 55.736 56.048 -0.148 0.000 1.121 286 H CB 0.548 30.270 29.762 -0.067 0.000 1.590 286 H HN 0.079 nan 8.280 nan 0.000 0.553 287 S N -0.142 115.616 115.700 0.096 0.000 2.632 287 S HA 0.390 4.861 4.470 0.001 0.000 0.267 287 S C 0.262 175.013 174.600 0.252 0.000 1.276 287 S CA -0.879 57.444 58.200 0.205 0.000 0.998 287 S CB 1.617 64.978 63.200 0.268 0.000 0.953 287 S HN 0.004 nan 8.310 nan 0.000 0.547 288 V N 2.011 122.054 119.914 0.216 0.000 2.465 288 V HA 0.310 4.431 4.120 0.001 0.000 0.279 288 V C -0.489 175.761 176.094 0.260 0.000 1.045 288 V CA -0.790 61.650 62.300 0.233 0.000 0.938 288 V CB 0.844 32.753 31.823 0.144 0.000 0.986 288 V HN 0.682 nan 8.190 nan 0.000 0.467 289 L N 5.968 127.374 121.223 0.305 0.000 2.260 289 L HA 0.454 4.794 4.340 0.001 0.000 0.289 289 L C -0.361 176.649 176.870 0.235 0.000 1.057 289 L CA -0.097 54.916 54.840 0.287 0.000 0.811 289 L CB 1.036 43.223 42.059 0.213 0.000 1.184 289 L HN 0.511 nan 8.230 nan 0.000 0.429 290 L N 5.700 127.073 121.223 0.249 0.000 2.298 290 L HA 0.537 4.878 4.340 0.001 0.000 0.284 290 L C -0.670 176.354 176.870 0.257 0.000 1.013 290 L CA -0.276 54.674 54.840 0.183 0.000 0.824 290 L CB 1.634 43.758 42.059 0.108 0.000 1.221 290 L HN 0.258 nan 8.230 nan 0.000 0.418 291 V N 5.835 125.863 119.914 0.190 0.000 2.364 291 V HA 0.556 4.676 4.120 0.001 0.000 0.272 291 V C 0.935 177.118 176.094 0.148 0.000 1.036 291 V CA 0.246 62.669 62.300 0.204 0.000 0.880 291 V CB 0.876 32.746 31.823 0.080 0.000 0.991 291 V HN 0.937 nan 8.190 nan 0.000 0.460 292 A N 3.615 126.543 122.820 0.180 0.000 2.431 292 A HA 0.385 4.706 4.320 0.001 0.000 0.239 292 A C 0.972 178.622 177.584 0.109 0.000 1.230 292 A CA -0.117 51.989 52.037 0.116 0.000 0.928 292 A CB 0.219 19.274 19.000 0.091 0.000 1.006 292 A HN 0.645 nan 8.150 nan 0.000 0.520 293 S N 1.230 117.022 115.700 0.153 0.000 2.601 293 S HA 0.457 4.928 4.470 0.001 0.000 0.271 293 S C -0.207 174.392 174.600 -0.002 0.000 1.305 293 S CA -0.517 57.747 58.200 0.106 0.000 1.022 293 S CB 0.846 64.173 63.200 0.211 0.000 0.940 293 S HN 0.470 nan 8.310 nan 0.000 0.525 294 Q N 1.858 121.649 119.800 -0.015 0.000 2.226 294 Q HA 0.420 4.760 4.340 0.001 0.000 0.256 294 Q C -2.545 173.412 176.000 -0.071 0.000 0.962 294 Q CA -2.511 53.276 55.803 -0.026 0.000 0.887 294 Q CB 0.775 29.519 28.738 0.011 0.000 1.282 294 Q HN 0.385 nan 8.270 nan 0.000 0.449 295 P HA 0.005 nan 4.420 nan 0.000 0.276 295 P C 0.778 178.057 177.300 -0.036 0.000 1.253 295 P CA 0.046 63.147 63.100 0.002 0.000 0.766 295 P CB 0.968 32.710 31.700 0.070 0.000 0.845 296 V N 3.879 123.786 119.914 -0.012 0.000 2.392 296 V HA -0.282 3.839 4.120 0.001 0.000 0.249 296 V C 2.023 178.105 176.094 -0.020 0.000 1.059 296 V CA 2.224 64.513 62.300 -0.019 0.000 1.051 296 V CB -0.722 31.109 31.823 0.014 0.000 0.658 296 V HN 0.430 nan 8.190 nan 0.000 0.455 297 E N 0.256 120.467 120.200 0.018 0.000 2.031 297 E HA -0.180 4.170 4.350 0.001 0.000 0.193 297 E C 1.939 178.562 176.600 0.038 0.000 0.994 297 E CA 2.045 58.482 56.400 0.061 0.000 0.800 297 E CB -0.382 29.367 29.700 0.082 0.000 0.752 297 E HN 0.668 nan 8.360 nan 0.000 0.447 298 I N 0.120 120.692 120.570 0.004 0.000 2.226 298 I HA -0.250 3.920 4.170 0.001 0.000 0.245 298 I C 1.954 178.028 176.117 -0.072 0.000 1.100 298 I CA 0.832 62.126 61.300 -0.011 0.000 1.374 298 I CB -0.130 37.842 38.000 -0.046 0.000 1.057 298 I HN 0.160 nan 8.210 nan 0.000 0.413 299 M N -0.371 119.118 119.600 -0.185 0.000 2.229 299 M HA -0.109 4.371 4.480 0.001 0.000 0.264 299 M C 2.335 178.457 176.300 -0.296 0.000 1.063 299 M CA 1.638 56.718 55.300 -0.366 0.000 1.114 299 M CB -1.674 30.618 32.600 -0.514 0.000 1.387 299 M HN 0.203 nan 8.290 nan 0.000 0.420 300 T N -0.346 114.061 114.554 -0.245 0.000 2.770 300 T HA -0.162 4.188 4.350 0.001 0.000 0.263 300 T C 1.731 176.054 174.700 -0.627 0.000 1.039 300 T CA 1.201 63.068 62.100 -0.389 0.000 1.142 300 T CB -0.542 68.093 68.868 -0.388 0.000 0.868 300 T HN 0.367 nan 8.240 nan 0.000 0.435 301 Y N 2.052 121.954 120.300 -0.662 0.000 2.128 301 Y HA -0.201 4.349 4.550 0.001 0.000 0.284 301 Y C 2.290 178.146 175.900 -0.074 0.000 1.154 301 Y CA 1.014 58.911 58.100 -0.338 0.000 1.149 301 Y CB -0.685 37.812 38.460 0.062 0.000 0.976 301 Y HN -0.045 nan 8.280 nan 0.000 0.505 302 V N -0.189 119.694 119.914 -0.051 0.000 2.332 302 V HA -0.348 3.773 4.120 0.001 0.000 0.248 302 V C 2.276 178.259 176.094 -0.185 0.000 1.055 302 V CA 2.499 64.727 62.300 -0.121 0.000 1.038 302 V CB -1.072 30.690 31.823 -0.102 0.000 0.651 302 V HN 0.537 nan 8.190 nan 0.000 0.450 303 T N -1.433 113.007 114.554 -0.191 0.000 2.788 303 T HA -0.246 4.104 4.350 0.001 0.000 0.268 303 T C 1.413 176.005 174.700 -0.180 0.000 1.044 303 T CA 1.808 63.778 62.100 -0.217 0.000 1.139 303 T CB -0.360 68.335 68.868 -0.287 0.000 0.867 303 T HN 0.711 nan 8.240 nan 0.000 0.454 304 W N 2.546 123.626 121.300 -0.367 0.000 2.355 304 W HA -0.041 4.620 4.660 0.000 0.000 0.309 304 W C 2.314 178.693 176.519 -0.234 0.000 1.206 304 W CA 0.977 58.170 57.345 -0.252 0.000 1.284 304 W CB -0.356 28.981 29.460 -0.205 0.000 1.145 304 W HN 0.011 nan 8.180 nan 0.000 0.502 305 K N 0.167 120.273 120.400 -0.489 0.000 2.057 305 K HA -0.186 4.134 4.320 0.001 0.000 0.207 305 K C 2.054 178.433 176.600 -0.368 0.000 1.049 305 K CA 1.879 57.816 56.287 -0.584 0.000 0.931 305 K CB -0.659 31.521 32.500 -0.533 0.000 0.714 305 K HN 0.294 nan 8.250 nan 0.000 0.440 306 L N 0.780 121.841 121.223 -0.269 0.000 2.217 306 L HA -0.104 4.236 4.340 0.001 0.000 0.211 306 L C 2.409 179.159 176.870 -0.199 0.000 1.107 306 L CA 1.158 55.880 54.840 -0.196 0.000 0.783 306 L CB -0.211 41.759 42.059 -0.148 0.000 0.919 306 L HN 0.246 nan 8.230 nan 0.000 0.442 307 S N -2.479 113.069 115.700 -0.253 0.000 2.458 307 S HA -0.068 4.403 4.470 0.001 0.000 0.223 307 S C 1.048 175.592 174.600 -0.093 0.000 1.019 307 S CA 0.648 58.667 58.200 -0.302 0.000 0.937 307 S CB -0.086 62.708 63.200 -0.677 0.000 0.788 307 S HN 0.378 nan 8.310 nan 0.000 0.511 308 T N 1.672 116.168 114.554 -0.096 0.000 4.252 308 T HA -0.145 4.205 4.350 0.001 0.000 0.331 308 T C -0.366 174.484 174.700 0.250 0.000 0.771 308 T CA 0.714 62.808 62.100 -0.010 0.000 1.939 308 T CB -2.551 66.311 68.868 -0.009 0.000 1.907 308 T HN 0.389 nan 8.240 nan 0.000 0.892 309 F N 1.871 121.822 119.950 0.002 0.000 2.370 309 F HA 0.499 5.026 4.527 0.001 0.000 0.324 309 F C -1.510 174.427 175.800 0.229 0.000 1.116 309 F CA -2.700 55.360 58.000 0.100 0.000 1.123 309 F CB 0.237 39.321 39.000 0.140 0.000 1.238 309 F HN -0.105 nan 8.300 nan 0.000 0.536 310 P HA 0.098 nan 4.420 nan 0.000 0.269 310 P C -0.105 177.439 177.300 0.408 0.000 1.209 310 P CA -0.005 63.297 63.100 0.336 0.000 0.776 310 P CB 0.683 32.478 31.700 0.158 0.000 0.876 311 A N 3.683 126.715 122.820 0.352 0.000 1.978 311 A HA -0.227 4.093 4.320 0.001 0.000 0.220 311 A C 1.851 179.471 177.584 0.059 0.000 1.170 311 A CA 1.773 53.819 52.037 0.015 0.000 0.636 311 A CB -1.269 17.538 19.000 -0.322 0.000 0.810 311 A HN 0.751 nan 8.150 nan 0.000 0.448 312 N N -0.291 118.458 118.700 0.082 0.000 2.364 312 N HA -0.165 4.575 4.740 0.001 0.000 0.183 312 N C 1.197 176.774 175.510 0.112 0.000 1.022 312 N CA 1.018 54.110 53.050 0.070 0.000 0.883 312 N CB -0.355 38.163 38.487 0.052 0.000 0.965 312 N HN 0.544 nan 8.380 nan 0.000 0.438 313 R N 0.378 120.984 120.500 0.177 0.000 2.427 313 R HA 0.286 4.626 4.340 0.001 0.000 0.262 313 R C -0.536 175.952 176.300 0.313 0.000 0.943 313 R CA -0.076 56.159 56.100 0.225 0.000 1.081 313 R CB 0.914 31.334 30.300 0.202 0.000 1.166 313 R HN 0.027 nan 8.270 nan 0.000 0.534 314 V N 3.060 123.135 119.914 0.268 0.000 2.380 314 V HA 0.411 4.532 4.120 0.001 0.000 0.286 314 V C -0.249 175.949 176.094 0.173 0.000 1.015 314 V CA -0.883 61.548 62.300 0.219 0.000 0.834 314 V CB 1.341 33.304 31.823 0.234 0.000 1.009 314 V HN 0.148 nan 8.190 nan 0.000 0.428 315 I N 1.512 122.159 120.570 0.128 0.000 2.828 315 I HA 1.058 5.228 4.170 0.001 0.000 0.302 315 I C 0.246 176.409 176.117 0.077 0.000 1.101 315 I CA -0.731 60.640 61.300 0.118 0.000 1.031 315 I CB 2.482 40.539 38.000 0.094 0.000 1.231 315 I HN 0.545 nan 8.210 nan 0.000 0.427 316 G N 2.451 111.296 108.800 0.075 0.000 2.489 316 G HA2 0.525 4.485 3.960 0.001 0.000 0.327 316 G HA3 0.525 4.485 3.960 0.001 0.000 0.327 316 G C 0.495 175.431 174.900 0.059 0.000 1.189 316 G CA -0.944 44.189 45.100 0.055 0.000 0.962 316 G HN 0.994 nan 8.290 nan 0.000 0.486 317 I N -0.658 119.945 120.570 0.055 0.000 2.916 317 I HA 0.143 4.313 4.170 0.001 0.000 0.267 317 I C 1.764 177.915 176.117 0.056 0.000 1.263 317 I CA 0.613 61.943 61.300 0.051 0.000 1.471 317 I CB -0.716 37.315 38.000 0.051 0.000 1.089 317 I HN 0.773 nan 8.210 nan 0.000 0.468 318 G N 1.665 110.498 108.800 0.054 0.000 2.698 318 G HA2 -0.401 3.559 3.960 0.001 0.000 0.346 318 G HA3 -0.401 3.559 3.960 0.001 0.000 0.346 318 G C 0.508 175.439 174.900 0.052 0.000 1.287 318 G CA 0.845 45.977 45.100 0.052 0.000 0.990 318 G HN 0.580 nan 8.290 nan 0.000 0.545 319 C N 0.722 120.057 119.300 0.058 0.000 2.548 319 C HA 0.406 4.866 4.460 0.001 0.000 0.297 319 C C 1.905 176.953 174.990 0.097 0.000 1.422 319 C CA 0.124 59.181 59.018 0.065 0.000 1.785 319 C CB -1.302 26.472 27.740 0.055 0.000 2.593 319 C HN 0.731 nan 8.230 nan 0.000 0.545 320 N N 1.607 120.372 118.700 0.108 0.000 2.084 320 N HA -0.137 4.603 4.740 0.001 0.000 0.190 320 N C 1.655 177.245 175.510 0.133 0.000 1.030 320 N CA 1.366 54.510 53.050 0.156 0.000 0.849 320 N CB -0.121 38.461 38.487 0.157 0.000 1.012 320 N HN 0.388 nan 8.380 nan 0.000 0.423 321 L N 1.033 122.310 121.223 0.092 0.000 2.017 321 L HA -0.127 4.214 4.340 0.001 0.000 0.208 321 L C 1.395 178.296 176.870 0.051 0.000 1.073 321 L CA 1.885 56.766 54.840 0.067 0.000 0.745 321 L CB -1.077 41.012 42.059 0.050 0.000 0.894 321 L HN 0.190 nan 8.230 nan 0.000 0.432 322 D N -0.690 119.739 120.400 0.047 0.000 2.133 322 D HA -0.191 4.449 4.640 0.001 0.000 0.192 322 D C 2.228 178.541 176.300 0.022 0.000 1.001 322 D CA 1.786 55.804 54.000 0.031 0.000 0.844 322 D CB -0.173 40.645 40.800 0.030 0.000 0.944 322 D HN 0.380 nan 8.370 nan 0.000 0.447 323 S N 0.434 116.167 115.700 0.056 0.000 2.355 323 S HA -0.142 4.328 4.470 0.001 0.000 0.222 323 S C 1.964 176.545 174.600 -0.032 0.000 1.031 323 S CA 0.833 59.054 58.200 0.036 0.000 0.993 323 S CB -0.153 63.184 63.200 0.227 0.000 0.859 323 S HN 0.365 nan 8.310 nan 0.000 0.453 324 Q N 0.664 120.482 119.800 0.030 0.000 2.084 324 Q HA -0.050 4.290 4.340 0.001 0.000 0.202 324 Q C 2.416 178.425 176.000 0.015 0.000 0.978 324 Q CA 1.023 56.835 55.803 0.016 0.000 0.844 324 Q CB -0.191 28.581 28.738 0.058 0.000 0.898 324 Q HN 0.458 nan 8.270 nan 0.000 0.426 325 R N 0.292 120.800 120.500 0.013 0.000 2.073 325 R HA -0.137 4.203 4.340 0.001 0.000 0.234 325 R C 2.321 178.648 176.300 0.046 0.000 1.134 325 R CA 1.010 57.126 56.100 0.026 0.000 0.952 325 R CB -0.408 29.896 30.300 0.007 0.000 0.850 325 R HN 0.140 nan 8.270 nan 0.000 0.433 326 L N 1.469 122.682 121.223 -0.017 0.000 2.046 326 L HA -0.214 4.126 4.340 0.001 0.000 0.208 326 L C 2.046 178.860 176.870 -0.093 0.000 1.077 326 L CA 1.794 56.598 54.840 -0.061 0.000 0.747 326 L CB -0.289 41.697 42.059 -0.120 0.000 0.896 326 L HN 0.157 nan 8.230 nan 0.000 0.432 327 Q N -2.100 117.619 119.800 -0.136 0.000 2.119 327 Q HA -0.256 4.085 4.340 0.001 0.000 0.201 327 Q C 2.110 178.081 176.000 -0.049 0.000 0.972 327 Q CA 2.019 57.725 55.803 -0.162 0.000 0.847 327 Q CB -0.395 28.197 28.738 -0.242 0.000 0.903 327 Q HN 0.655 nan 8.270 nan 0.000 0.433 328 Y N 0.943 121.188 120.300 -0.091 0.000 2.200 328 Y HA -0.191 4.359 4.550 0.001 0.000 0.290 328 Y C 1.848 177.723 175.900 -0.042 0.000 1.137 328 Y CA 1.218 59.286 58.100 -0.054 0.000 1.163 328 Y CB -0.005 38.433 38.460 -0.037 0.000 0.988 328 Y HN -0.004 nan 8.280 nan 0.000 0.518 329 I N -0.028 120.615 120.570 0.122 0.000 2.163 329 I HA -0.366 3.805 4.170 0.001 0.000 0.243 329 I C 2.252 178.338 176.117 -0.051 0.000 1.085 329 I CA 1.735 63.061 61.300 0.044 0.000 1.347 329 I CB -0.385 37.652 38.000 0.061 0.000 1.044 329 I HN 0.256 nan 8.210 nan 0.000 0.408 330 I N -0.088 120.452 120.570 -0.050 0.000 2.202 330 I HA -0.257 3.913 4.170 0.001 0.000 0.242 330 I C 2.497 178.571 176.117 -0.071 0.000 1.091 330 I CA 1.603 62.882 61.300 -0.034 0.000 1.368 330 I CB -0.574 37.426 38.000 0.000 0.000 1.058 330 I HN 0.235 nan 8.210 nan 0.000 0.410 331 T N 0.403 114.885 114.554 -0.119 0.000 2.770 331 T HA -0.062 4.288 4.350 0.001 0.000 0.263 331 T C 1.655 176.228 174.700 -0.213 0.000 1.039 331 T CA 1.258 63.272 62.100 -0.142 0.000 1.142 331 T CB -0.132 68.651 68.868 -0.141 0.000 0.868 331 T HN 0.339 nan 8.240 nan 0.000 0.435 332 N N 0.236 118.708 118.700 -0.380 0.000 2.499 332 N HA 0.089 4.830 4.740 0.001 0.000 0.182 332 N C 1.966 177.298 175.510 -0.296 0.000 1.034 332 N CA 0.527 53.299 53.050 -0.463 0.000 0.882 332 N CB 0.151 38.038 38.487 -0.999 0.000 1.125 332 N HN 0.145 nan 8.380 nan 0.000 0.436 333 V N 2.135 121.902 119.914 -0.245 0.000 2.323 333 V HA -0.045 4.075 4.120 0.001 0.000 0.244 333 V C 2.120 178.179 176.094 -0.059 0.000 1.041 333 V CA 1.232 63.481 62.300 -0.085 0.000 1.025 333 V CB -0.294 31.529 31.823 -0.001 0.000 0.656 333 V HN 0.199 nan 8.190 nan 0.000 0.451 334 L N -0.999 120.187 121.223 -0.062 0.000 2.585 334 L HA 0.192 4.532 4.340 0.001 0.000 0.226 334 L C 0.908 177.752 176.870 -0.042 0.000 1.113 334 L CA 0.083 54.901 54.840 -0.037 0.000 0.876 334 L CB -0.357 41.691 42.059 -0.017 0.000 1.072 334 L HN 0.287 nan 8.230 nan 0.000 0.468 335 K N 0.532 120.892 120.400 -0.067 0.000 3.071 335 K HA -0.202 4.119 4.320 0.001 0.000 0.262 335 K C 0.233 176.809 176.600 -0.039 0.000 0.977 335 K CA 0.377 56.627 56.287 -0.061 0.000 0.721 335 K CB -1.428 31.042 32.500 -0.050 0.000 1.293 335 K HN 0.383 nan 8.250 nan 0.000 0.475 336 A N 1.073 123.874 122.820 -0.031 0.000 2.309 336 A HA 0.567 4.888 4.320 0.001 0.000 0.298 336 A C 0.571 178.150 177.584 -0.008 0.000 1.165 336 A CA 0.067 52.096 52.037 -0.013 0.000 0.821 336 A CB 0.562 19.567 19.000 0.008 0.000 1.102 336 A HN 0.444 nan 8.150 nan 0.000 0.500 337 Q N 0.905 120.699 119.800 -0.011 0.000 2.274 337 Q HA 0.530 4.871 4.340 0.001 0.000 0.280 337 Q C 0.180 176.182 176.000 0.004 0.000 1.047 337 Q CA 0.792 56.589 55.803 -0.009 0.000 0.907 337 Q CB 0.010 28.737 28.738 -0.017 0.000 1.171 337 Q HN 0.994 nan 8.270 nan 0.000 0.381 342 E N -0.208 119.832 120.200 -0.266 0.000 2.810 342 E HA 0.468 4.818 4.350 0.001 0.000 0.214 342 E C -0.431 175.932 176.600 -0.395 0.000 0.980 342 E CA -0.118 56.199 56.400 -0.139 0.000 1.159 342 E CB 1.144 30.947 29.700 0.171 0.000 1.047 342 E HN 0.149 nan 8.360 nan 0.000 0.484 343 V N 1.154 120.492 119.914 -0.960 0.000 2.581 343 V HA 0.574 4.694 4.120 0.001 0.000 0.303 343 V C -1.773 173.610 176.094 -1.185 0.000 1.041 343 V CA -0.486 61.072 62.300 -1.236 0.000 0.907 343 V CB 1.066 31.824 31.823 -1.776 0.000 0.994 343 V HN 0.337 nan 8.190 nan 0.000 0.442 344 W N 3.497 124.584 121.300 -0.354 0.000 3.022 344 W HA 0.659 5.319 4.660 0.001 0.000 0.335 344 W C -0.715 175.702 176.519 -0.169 0.000 1.133 344 W CA -0.874 56.354 57.345 -0.195 0.000 1.219 344 W CB 1.949 31.338 29.460 -0.118 0.000 1.409 344 W HN 0.361 nan 8.180 nan 0.000 0.507 345 V N 5.175 125.154 119.914 0.107 0.000 2.498 345 V HA 0.453 4.574 4.120 0.001 0.000 0.279 345 V C 0.320 176.463 176.094 0.082 0.000 1.048 345 V CA -0.510 61.823 62.300 0.054 0.000 0.967 345 V CB 0.105 31.943 31.823 0.025 0.000 0.988 345 V HN 0.489 nan 8.190 nan 0.000 0.473 346 I N 1.668 122.259 120.570 0.035 0.000 3.239 346 I HA 1.066 5.237 4.170 0.001 0.000 0.314 346 I C 0.559 176.655 176.117 -0.035 0.000 1.126 346 I CA -0.251 61.051 61.300 0.003 0.000 0.973 346 I CB 2.055 40.049 38.000 -0.010 0.000 1.252 346 I HN 0.886 nan 8.210 nan 0.000 0.463 347 G N 1.967 110.733 108.800 -0.057 0.000 2.496 347 G HA2 -0.223 3.737 3.960 0.001 0.000 0.243 347 G HA3 -0.223 3.737 3.960 0.001 0.000 0.243 347 G C -0.491 174.395 174.900 -0.024 0.000 1.176 347 G CA 0.368 45.427 45.100 -0.067 0.000 0.940 347 G HN 1.143 nan 8.290 nan 0.000 0.573 348 E N 0.612 120.800 120.200 -0.020 0.000 2.200 348 E HA 0.498 4.849 4.350 0.001 0.000 0.283 348 E C 0.363 176.965 176.600 0.003 0.000 1.015 348 E CA -0.449 55.951 56.400 -0.000 0.000 0.819 348 E CB 0.838 30.536 29.700 -0.003 0.000 1.081 348 E HN 0.553 nan 8.360 nan 0.000 0.397 349 Q N 2.785 122.594 119.800 0.014 0.000 2.300 349 Q HA 0.373 4.714 4.340 0.001 0.000 0.280 349 Q C -0.548 175.457 176.000 0.008 0.000 1.033 349 Q CA 0.891 56.703 55.803 0.015 0.000 0.903 349 Q CB 0.941 29.693 28.738 0.024 0.000 1.195 349 Q HN 0.668 nan 8.270 nan 0.000 0.386 350 G N 2.867 111.669 108.800 0.003 0.000 2.322 350 G HA2 0.073 4.033 3.960 0.001 0.000 0.295 350 G HA3 0.073 4.033 3.960 0.001 0.000 0.295 350 G C -0.545 174.352 174.900 -0.005 0.000 1.369 350 G CA -0.411 44.687 45.100 -0.005 0.000 0.821 350 G HN 0.564 nan 8.290 nan 0.000 0.536 351 E N -0.585 119.609 120.200 -0.010 0.000 2.204 351 E HA -0.037 4.314 4.350 0.001 0.000 0.194 351 E C -0.243 176.353 176.600 -0.007 0.000 0.989 351 E CA 0.839 57.234 56.400 -0.008 0.000 0.824 351 E CB 0.164 29.857 29.700 -0.012 0.000 0.756 351 E HN 0.310 nan 8.360 nan 0.000 0.477 352 D N 1.188 121.582 120.400 -0.011 0.000 2.427 352 D HA 0.188 4.829 4.640 0.001 0.000 0.226 352 D C -0.533 175.762 176.300 -0.009 0.000 1.076 352 D CA -0.004 53.990 54.000 -0.009 0.000 0.849 352 D CB 1.176 41.968 40.800 -0.012 0.000 1.052 352 D HN -0.067 nan 8.370 nan 0.000 0.515 353 K N 0.613 121.009 120.400 -0.006 0.000 2.156 353 K HA 0.650 4.970 4.320 0.001 0.000 0.250 353 K C -0.537 176.059 176.600 -0.007 0.000 0.955 353 K CA -0.982 55.301 56.287 -0.006 0.000 0.855 353 K CB 2.414 34.912 32.500 -0.003 0.000 1.101 353 K HN 0.057 nan 8.250 nan 0.000 0.434 354 V N 3.227 123.133 119.914 -0.012 0.000 2.495 354 V HA 0.409 4.529 4.120 0.001 0.000 0.298 354 V C -0.727 175.363 176.094 -0.008 0.000 1.031 354 V CA -1.046 61.246 62.300 -0.013 0.000 0.871 354 V CB 1.103 32.903 31.823 -0.039 0.000 0.988 354 V HN 0.581 nan 8.190 nan 0.000 0.432 355 L N 2.159 123.384 121.223 0.004 0.000 2.323 355 L HA 1.047 5.387 4.340 0.001 0.000 0.265 355 L C -0.325 176.561 176.870 0.026 0.000 1.012 355 L CA -0.384 54.445 54.840 -0.018 0.000 0.820 355 L CB 2.069 44.080 42.059 -0.080 0.000 1.334 355 L HN 0.596 nan 8.230 nan 0.000 0.427 356 T N -0.069 114.484 114.554 -0.001 0.000 2.900 356 T HA 0.676 5.027 4.350 0.001 0.000 0.303 356 T C -2.009 172.706 174.700 0.025 0.000 1.142 356 T CA -0.206 61.965 62.100 0.118 0.000 1.007 356 T CB 0.664 69.650 68.868 0.195 0.000 1.156 356 T HN 0.573 nan 8.240 nan 0.000 0.490 357 W N 2.030 123.424 121.300 0.156 0.000 2.627 357 W HA 0.456 5.117 4.660 0.001 0.000 0.339 357 W C 1.691 178.318 176.519 0.179 0.000 1.058 357 W CA -0.524 56.904 57.345 0.138 0.000 1.223 357 W CB 1.657 31.162 29.460 0.076 0.000 1.389 357 W HN 0.784 nan 8.180 nan 0.000 0.541 358 S N 1.777 117.738 115.700 0.435 0.000 2.387 358 S HA 0.302 4.773 4.470 0.001 0.000 0.226 358 S C 1.121 175.872 174.600 0.252 0.000 1.026 358 S CA 0.659 59.053 58.200 0.324 0.000 0.972 358 S CB -0.788 62.608 63.200 0.327 0.000 0.814 358 S HN 1.369 nan 8.310 nan 0.000 0.477 359 G N -0.546 108.417 108.800 0.271 0.000 2.819 359 G HA2 0.373 4.333 3.960 0.001 0.000 0.682 359 G HA3 0.373 4.333 3.960 0.001 0.000 0.682 359 G C -0.464 174.504 174.900 0.112 0.000 1.481 359 G CA 0.195 45.390 45.100 0.158 0.000 0.904 359 G HN 1.437 nan 8.290 nan 0.000 0.563 360 Q N -2.065 117.775 119.800 0.065 0.000 2.885 360 Q HA 0.813 5.153 4.340 0.001 0.000 0.353 360 Q C 1.398 177.414 176.000 0.027 0.000 0.784 360 Q CA 1.140 56.973 55.803 0.050 0.000 0.840 360 Q CB -0.322 28.447 28.738 0.051 0.000 1.306 360 Q HN 2.384 nan 8.270 nan 0.000 0.510 361 E N -0.422 119.790 120.200 0.021 0.000 2.208 361 E HA -0.014 4.337 4.350 0.001 0.000 0.193 361 E C 0.146 176.747 176.600 0.002 0.000 0.988 361 E CA 1.093 57.501 56.400 0.012 0.000 0.828 361 E CB -0.260 29.447 29.700 0.012 0.000 0.763 361 E HN 0.671 nan 8.360 nan 0.000 0.478 362 E N 0.629 120.828 120.200 -0.002 0.000 2.324 362 E HA 0.314 4.665 4.350 0.001 0.000 0.271 362 E C -0.763 175.821 176.600 -0.027 0.000 1.028 362 E CA -0.268 56.124 56.400 -0.014 0.000 0.890 362 E CB 1.613 31.303 29.700 -0.017 0.000 1.004 362 E HN 0.144 nan 8.360 nan 0.000 0.431 363 V N 4.616 124.514 119.914 -0.027 0.000 2.488 363 V HA 0.148 4.268 4.120 0.001 0.000 0.277 363 V C 0.047 176.112 176.094 -0.048 0.000 1.046 363 V CA -0.317 61.964 62.300 -0.033 0.000 0.986 363 V CB 1.226 33.036 31.823 -0.022 0.000 0.989 363 V HN 0.386 nan 8.190 nan 0.000 0.475 364 V N 4.869 124.743 119.914 -0.067 0.000 2.680 364 V HA 0.553 4.673 4.120 0.001 0.000 0.309 364 V C 0.419 176.475 176.094 -0.063 0.000 1.052 364 V CA -0.370 61.878 62.300 -0.085 0.000 0.908 364 V CB 2.432 34.164 31.823 -0.151 0.000 1.001 364 V HN 1.015 nan 8.190 nan 0.000 0.431 365 S N 3.824 119.493 115.700 -0.052 0.000 2.575 365 S HA -0.055 4.416 4.470 0.001 0.000 0.295 365 S C 1.093 175.680 174.600 -0.022 0.000 1.267 365 S CA 0.990 59.176 58.200 -0.024 0.000 1.074 365 S CB 0.077 63.258 63.200 -0.031 0.000 0.829 365 S HN 1.072 nan 8.310 nan 0.000 0.497 366 H N 4.038 123.066 119.070 -0.071 0.000 2.353 366 H HA -0.090 4.467 4.556 0.001 0.000 0.300 366 H C 2.282 177.575 175.328 -0.058 0.000 1.090 366 H CA 2.948 58.955 56.048 -0.070 0.000 1.327 366 H CB -0.621 29.116 29.762 -0.042 0.000 1.383 366 H HN 0.848 nan 8.280 nan 0.000 0.508 367 T N -2.696 111.818 114.554 -0.067 0.000 2.746 367 T HA -0.158 4.192 4.350 0.001 0.000 0.267 367 T C 2.333 176.959 174.700 -0.123 0.000 1.039 367 T CA 1.628 63.665 62.100 -0.105 0.000 1.142 367 T CB -0.765 68.087 68.868 -0.028 0.000 0.866 367 T HN 0.268 nan 8.240 nan 0.000 0.444 368 S N 1.280 116.920 115.700 -0.100 0.000 2.368 368 S HA -0.143 4.327 4.470 0.001 0.000 0.225 368 S C 2.205 176.725 174.600 -0.133 0.000 1.030 368 S CA 1.440 59.581 58.200 -0.097 0.000 0.999 368 S CB -0.544 62.606 63.200 -0.084 0.000 0.844 368 S HN 0.693 nan 8.310 nan 0.000 0.459 369 Q N 0.575 120.253 119.800 -0.203 0.000 2.084 369 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 369 Q C 2.074 177.964 176.000 -0.183 0.000 0.978 369 Q CA 1.307 56.944 55.803 -0.276 0.000 0.844 369 Q CB -0.113 28.369 28.738 -0.427 0.000 0.898 369 Q HN 0.364 nan 8.270 nan 0.000 0.426 370 V N 0.854 120.623 119.914 -0.241 0.000 2.295 370 V HA -0.301 3.819 4.120 0.001 0.000 0.246 370 V C 2.212 178.269 176.094 -0.063 0.000 1.049 370 V CA 2.120 64.319 62.300 -0.168 0.000 1.024 370 V CB -0.583 31.075 31.823 -0.274 0.000 0.648 370 V HN 0.440 nan 8.190 nan 0.000 0.447 371 Q N -0.756 119.002 119.800 -0.070 0.000 2.061 371 Q HA -0.248 4.092 4.340 0.001 0.000 0.204 371 Q C 2.269 178.268 176.000 -0.001 0.000 0.984 371 Q CA 1.986 57.770 55.803 -0.031 0.000 0.846 371 Q CB -0.400 28.317 28.738 -0.035 0.000 0.902 371 Q HN 0.529 nan 8.270 nan 0.000 0.421 372 L N 0.429 121.653 121.223 0.002 0.000 2.012 372 L HA -0.203 4.137 4.340 0.001 0.000 0.210 372 L C 2.094 179.027 176.870 0.105 0.000 1.073 372 L CA 1.951 56.819 54.840 0.047 0.000 0.748 372 L CB -0.702 41.386 42.059 0.048 0.000 0.891 372 L HN 0.031 nan 8.230 nan 0.000 0.431 373 S N 0.186 115.979 115.700 0.155 0.000 2.356 373 S HA -0.171 4.299 4.470 0.001 0.000 0.223 373 S C 1.742 176.397 174.600 0.091 0.000 1.032 373 S CA 1.430 59.746 58.200 0.194 0.000 1.005 373 S CB -0.638 62.731 63.200 0.282 0.000 0.867 373 S HN 0.550 nan 8.310 nan 0.000 0.449 374 N N 1.308 120.043 118.700 0.059 0.000 2.069 374 N HA -0.066 4.674 4.740 0.001 0.000 0.191 374 N C 1.794 177.321 175.510 0.027 0.000 1.031 374 N CA 1.142 54.212 53.050 0.034 0.000 0.852 374 N CB -0.315 38.183 38.487 0.018 0.000 1.018 374 N HN 0.384 nan 8.380 nan 0.000 0.423 375 R N 0.501 121.018 120.500 0.028 0.000 2.066 375 R HA 0.057 4.397 4.340 0.001 0.000 0.232 375 R C 2.249 178.563 176.300 0.023 0.000 1.131 375 R CA 1.360 57.472 56.100 0.021 0.000 0.955 375 R CB -0.377 29.934 30.300 0.018 0.000 0.851 375 R HN 0.199 nan 8.270 nan 0.000 0.432 376 A N 0.826 123.665 122.820 0.031 0.000 1.933 376 A HA -0.200 4.121 4.320 0.001 0.000 0.218 376 A C 2.094 179.686 177.584 0.012 0.000 1.175 376 A CA 1.425 53.475 52.037 0.023 0.000 0.628 376 A CB -0.385 18.630 19.000 0.025 0.000 0.814 376 A HN 0.228 nan 8.150 nan 0.000 0.444 377 M N -0.001 119.608 119.600 0.014 0.000 2.117 377 M HA -0.112 4.368 4.480 0.001 0.000 0.262 377 M C 1.685 177.991 176.300 0.009 0.000 1.065 377 M CA 1.769 57.074 55.300 0.007 0.000 1.114 377 M CB -0.563 32.044 32.600 0.011 0.000 1.361 377 M HN 0.411 nan 8.290 nan 0.000 0.408 378 E N 0.024 120.232 120.200 0.012 0.000 2.077 378 E HA -0.156 4.194 4.350 0.001 0.000 0.193 378 E C 2.201 178.808 176.600 0.012 0.000 0.989 378 E CA 1.463 57.870 56.400 0.011 0.000 0.800 378 E CB -0.607 29.100 29.700 0.011 0.000 0.746 378 E HN 0.551 nan 8.360 nan 0.000 0.452 379 L N 0.479 121.712 121.223 0.015 0.000 2.083 379 L HA -0.198 4.142 4.340 0.001 0.000 0.209 379 L C 2.629 179.511 176.870 0.020 0.000 1.083 379 L CA 0.663 55.515 54.840 0.020 0.000 0.752 379 L CB -0.439 41.635 42.059 0.025 0.000 0.899 379 L HN 0.136 nan 8.230 nan 0.000 0.433 380 L N -0.149 121.084 121.223 0.016 0.000 2.056 380 L HA -0.142 4.198 4.340 0.001 0.000 0.207 380 L C 2.641 179.517 176.870 0.011 0.000 1.078 380 L CA 1.611 56.459 54.840 0.013 0.000 0.749 380 L CB -0.410 41.652 42.059 0.005 0.000 0.901 380 L HN 0.044 nan 8.230 nan 0.000 0.433 381 R N -1.252 119.253 120.500 0.009 0.000 2.189 381 R HA -0.057 4.283 4.340 0.001 0.000 0.223 381 R C 2.149 178.453 176.300 0.007 0.000 1.092 381 R CA 1.077 57.181 56.100 0.007 0.000 0.989 381 R CB -0.336 29.967 30.300 0.005 0.000 0.876 381 R HN 0.360 nan 8.270 nan 0.000 0.457 382 V N 1.121 121.041 119.914 0.009 0.000 3.129 382 V HA -0.033 4.087 4.120 0.001 0.000 0.259 382 V C 0.223 176.323 176.094 0.010 0.000 1.116 382 V CA 0.868 63.174 62.300 0.009 0.000 1.127 382 V CB -0.151 31.678 31.823 0.010 0.000 0.742 382 V HN 0.127 nan 8.190 nan 0.000 0.474 383 K N 1.057 121.464 120.400 0.012 0.000 2.298 383 K HA 0.441 4.761 4.320 0.001 0.000 0.280 383 K C 0.546 177.153 176.600 0.013 0.000 1.032 383 K CA 0.275 56.569 56.287 0.012 0.000 0.958 383 K CB 1.090 33.597 32.500 0.012 0.000 0.978 383 K HN 0.395 nan 8.250 nan 0.000 0.472 384 G N 1.339 110.148 108.800 0.015 0.000 2.616 384 G HA2 0.093 4.054 3.960 0.001 0.000 0.268 384 G HA3 0.093 4.054 3.960 0.001 0.000 0.268 384 G C -0.699 174.212 174.900 0.020 0.000 1.213 384 G CA -0.454 44.656 45.100 0.017 0.000 0.926 384 G HN 0.579 nan 8.290 nan 0.000 0.523 385 Q N 0.458 120.270 119.800 0.020 0.000 2.932 385 Q HA 0.203 4.544 4.340 0.001 0.000 0.248 385 Q C -0.212 175.801 176.000 0.022 0.000 0.982 385 Q CA -0.663 55.154 55.803 0.023 0.000 0.730 385 Q CB 1.430 30.180 28.738 0.021 0.000 1.249 385 Q HN 0.367 nan 8.270 nan 0.000 0.476 386 R N 0.223 120.744 120.500 0.035 0.000 2.637 386 R HA 0.222 4.562 4.340 0.001 0.000 0.269 386 R C 1.014 177.317 176.300 0.005 0.000 1.089 386 R CA -0.172 55.946 56.100 0.029 0.000 1.177 386 R CB 0.479 30.827 30.300 0.080 0.000 1.091 386 R HN 0.385 nan 8.270 nan 0.000 0.540 387 S N 0.611 116.262 115.700 -0.082 0.000 2.374 387 S HA -0.179 4.291 4.470 0.001 0.000 0.227 387 S C 1.706 176.221 174.600 -0.142 0.000 1.037 387 S CA 1.590 59.683 58.200 -0.178 0.000 1.024 387 S CB -0.217 62.773 63.200 -0.348 0.000 0.861 387 S HN 0.602 nan 8.310 nan 0.000 0.456 388 W N 1.672 122.968 121.300 -0.006 0.000 2.338 388 W HA -0.124 4.537 4.660 0.000 0.000 0.304 388 W C 2.888 179.402 176.519 -0.009 0.000 1.212 388 W CA 0.842 58.181 57.345 -0.010 0.000 1.264 388 W CB -0.675 28.775 29.460 -0.016 0.000 1.142 388 W HN 0.179 nan 8.180 nan 0.000 0.512 389 S N 0.378 116.202 115.700 0.207 0.000 2.356 389 S HA -0.186 4.284 4.470 0.001 0.000 0.223 389 S C 1.835 176.483 174.600 0.080 0.000 1.032 389 S CA 1.593 59.861 58.200 0.113 0.000 1.005 389 S CB -0.834 62.410 63.200 0.074 0.000 0.867 389 S HN 0.052 nan 8.310 nan 0.000 0.449 390 V N 1.831 121.780 119.914 0.058 0.000 2.343 390 V HA -0.140 3.981 4.120 0.001 0.000 0.247 390 V C 2.648 178.770 176.094 0.046 0.000 1.051 390 V CA 1.869 64.193 62.300 0.041 0.000 1.036 390 V CB -1.606 30.228 31.823 0.019 0.000 0.654 390 V HN 0.583 nan 8.190 nan 0.000 0.451 391 G N 0.036 108.867 108.800 0.050 0.000 2.446 391 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 391 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 391 G C 1.587 176.537 174.900 0.084 0.000 1.168 391 G CA 1.112 46.250 45.100 0.062 0.000 0.771 391 G HN 0.468 nan 8.290 nan 0.000 0.551 392 L N 1.382 122.668 121.223 0.104 0.000 2.017 392 L HA -0.130 4.210 4.340 0.001 0.000 0.208 392 L C 3.366 180.277 176.870 0.069 0.000 1.073 392 L CA 1.667 56.558 54.840 0.085 0.000 0.745 392 L CB -0.552 41.553 42.059 0.076 0.000 0.894 392 L HN 0.458 nan 8.230 nan 0.000 0.432 393 S N -0.782 114.957 115.700 0.066 0.000 2.383 393 S HA -0.127 4.343 4.470 0.001 0.000 0.227 393 S C 1.946 176.577 174.600 0.053 0.000 1.026 393 S CA 1.080 59.321 58.200 0.069 0.000 0.981 393 S CB -0.784 62.458 63.200 0.071 0.000 0.818 393 S HN 0.152 nan 8.310 nan 0.000 0.472 394 V N 2.820 122.759 119.914 0.042 0.000 2.287 394 V HA -0.158 3.962 4.120 0.001 0.000 0.248 394 V C 3.203 179.308 176.094 0.019 0.000 1.053 394 V CA 1.805 64.119 62.300 0.024 0.000 1.027 394 V CB -1.577 30.263 31.823 0.028 0.000 0.646 394 V HN 0.682 nan 8.190 nan 0.000 0.447 395 A N -0.100 122.742 122.820 0.036 0.000 1.940 395 A HA -0.328 3.992 4.320 0.001 0.000 0.219 395 A C 2.035 179.642 177.584 0.038 0.000 1.176 395 A CA 2.343 54.404 52.037 0.038 0.000 0.631 395 A CB -0.738 18.293 19.000 0.052 0.000 0.814 395 A HN 0.621 nan 8.150 nan 0.000 0.446 396 D N -0.923 119.509 120.400 0.053 0.000 2.117 396 D HA -0.126 4.515 4.640 0.001 0.000 0.198 396 D C 1.996 178.319 176.300 0.039 0.000 0.982 396 D CA 1.542 55.592 54.000 0.084 0.000 0.828 396 D CB -0.189 40.695 40.800 0.139 0.000 0.967 396 D HN 0.469 nan 8.370 nan 0.000 0.464 397 M N -0.625 118.925 119.600 -0.082 0.000 2.132 397 M HA -0.123 4.358 4.480 0.001 0.000 0.263 397 M C 2.182 178.402 176.300 -0.133 0.000 1.065 397 M CA 0.732 55.849 55.300 -0.305 0.000 1.122 397 M CB -0.004 32.418 32.600 -0.296 0.000 1.365 397 M HN -0.018 nan 8.290 nan 0.000 0.411 398 V N 0.441 120.328 119.914 -0.046 0.000 2.343 398 V HA -0.288 3.832 4.120 0.001 0.000 0.247 398 V C 2.030 178.132 176.094 0.012 0.000 1.051 398 V CA 2.047 64.343 62.300 -0.007 0.000 1.036 398 V CB -0.736 31.093 31.823 0.009 0.000 0.654 398 V HN 0.458 nan 8.190 nan 0.000 0.451 399 D N 0.297 120.713 120.400 0.026 0.000 2.092 399 D HA -0.158 4.483 4.640 0.001 0.000 0.193 399 D C 2.359 178.694 176.300 0.059 0.000 0.994 399 D CA 1.986 56.014 54.000 0.047 0.000 0.828 399 D CB -0.129 40.709 40.800 0.064 0.000 0.963 399 D HN 0.407 nan 8.370 nan 0.000 0.450 400 S N -0.424 115.321 115.700 0.075 0.000 2.370 400 S HA -0.115 4.355 4.470 0.001 0.000 0.226 400 S C 2.206 176.846 174.600 0.067 0.000 1.033 400 S CA 0.791 59.059 58.200 0.112 0.000 1.011 400 S CB -0.157 63.184 63.200 0.235 0.000 0.852 400 S HN 0.334 nan 8.310 nan 0.000 0.457 401 I N 1.413 122.003 120.570 0.032 0.000 2.133 401 I HA -0.136 4.034 4.170 0.001 0.000 0.238 401 I C 2.471 178.611 176.117 0.039 0.000 1.074 401 I CA 1.200 62.520 61.300 0.033 0.000 1.342 401 I CB -0.568 37.446 38.000 0.024 0.000 1.053 401 I HN 0.263 nan 8.210 nan 0.000 0.404 402 V N -1.338 118.597 119.914 0.036 0.000 2.809 402 V HA -0.105 4.015 4.120 0.001 0.000 0.256 402 V C 1.200 177.314 176.094 0.034 0.000 1.080 402 V CA 1.884 64.205 62.300 0.035 0.000 1.102 402 V CB -1.045 30.797 31.823 0.032 0.000 0.705 402 V HN 0.417 nan 8.190 nan 0.000 0.475 403 N N 0.818 119.541 118.700 0.039 0.000 2.230 403 N HA 0.175 4.915 4.740 0.001 0.000 0.202 403 N C 0.363 175.898 175.510 0.040 0.000 1.119 403 N CA 0.352 53.424 53.050 0.038 0.000 0.851 403 N CB -0.059 38.452 38.487 0.041 0.000 0.990 403 N HN 0.566 nan 8.380 nan 0.000 0.497 404 N N 1.041 119.766 118.700 0.043 0.000 2.705 404 N HA -0.211 4.530 4.740 0.001 0.000 0.255 404 N C 0.244 175.784 175.510 0.049 0.000 1.008 404 N CA 0.505 53.581 53.050 0.043 0.000 0.742 404 N CB -0.567 37.940 38.487 0.033 0.000 0.906 404 N HN 0.324 nan 8.380 nan 0.000 0.541 405 K N 0.616 121.054 120.400 0.064 0.000 2.288 405 K HA -0.038 4.282 4.320 0.001 0.000 0.201 405 K C 0.310 176.949 176.600 0.065 0.000 1.048 405 K CA 0.632 56.960 56.287 0.069 0.000 0.956 405 K CB 0.076 32.631 32.500 0.093 0.000 0.746 405 K HN 0.230 nan 8.250 nan 0.000 0.461 406 K N 1.071 121.512 120.400 0.068 0.000 3.077 406 K HA -0.198 4.122 4.320 0.001 0.000 0.264 406 K C -0.379 176.256 176.600 0.059 0.000 1.008 406 K CA 0.785 57.107 56.287 0.057 0.000 0.740 406 K CB -1.723 30.801 32.500 0.040 0.000 1.273 406 K HN 0.340 nan 8.250 nan 0.000 0.477 407 K N 0.502 120.955 120.400 0.088 0.000 2.143 407 K HA 0.322 4.642 4.320 0.001 0.000 0.272 407 K C -0.015 176.584 176.600 -0.001 0.000 1.001 407 K CA -0.621 55.691 56.287 0.041 0.000 0.915 407 K CB 1.063 33.591 32.500 0.046 0.000 1.047 407 K HN -0.053 nan 8.250 nan 0.000 0.458 408 V N 5.370 125.242 119.914 -0.069 0.000 2.508 408 V HA 0.121 4.241 4.120 0.001 0.000 0.281 408 V C -0.066 175.851 176.094 -0.296 0.000 1.041 408 V CA -0.046 62.157 62.300 -0.162 0.000 1.016 408 V CB 0.395 32.098 31.823 -0.199 0.000 0.984 408 V HN 0.736 nan 8.190 nan 0.000 0.478 409 H N 2.351 121.343 119.070 -0.130 0.000 2.600 409 H HA 0.291 4.847 4.556 0.000 0.000 0.357 409 H C -0.320 174.905 175.328 -0.171 0.000 1.106 409 H CA -0.510 55.517 56.048 -0.034 0.000 1.193 409 H CB 2.176 31.953 29.762 0.024 0.000 1.594 409 H HN 0.555 nan 8.280 nan 0.000 0.526 410 S N 2.980 118.709 115.700 0.049 0.000 2.423 410 S HA 0.295 4.765 4.470 0.001 0.000 0.302 410 S C 0.072 174.705 174.600 0.055 0.000 1.143 410 S CA -0.685 57.514 58.200 -0.002 0.000 1.080 410 S CB -1.133 62.141 63.200 0.122 0.000 1.081 410 S HN 0.438 nan 8.310 nan 0.000 0.522 411 V N 2.703 122.624 119.914 0.012 0.000 3.001 411 V HA 0.685 4.805 4.120 0.001 0.000 0.314 411 V C 0.098 176.211 176.094 0.033 0.000 1.099 411 V CA -1.084 61.237 62.300 0.035 0.000 0.989 411 V CB 1.574 33.417 31.823 0.034 0.000 1.040 411 V HN 0.585 nan 8.190 nan 0.000 0.434 412 S N 2.131 117.874 115.700 0.072 0.000 2.481 412 S HA 0.645 5.115 4.470 0.001 0.000 0.282 412 S C 0.200 174.927 174.600 0.211 0.000 1.243 412 S CA 0.359 58.636 58.200 0.129 0.000 1.078 412 S CB 0.020 63.305 63.200 0.141 0.000 0.916 412 S HN 1.542 nan 8.310 nan 0.000 0.495 413 A N 2.992 125.884 122.820 0.121 0.000 2.498 413 A HA 0.680 5.000 4.320 0.001 0.000 0.298 413 A C -0.685 176.616 177.584 -0.472 0.000 1.075 413 A CA -0.917 51.100 52.037 -0.034 0.000 0.714 413 A CB 0.742 19.670 19.000 -0.120 0.000 1.299 413 A HN 0.654 nan 8.150 nan 0.000 0.407 414 L N 1.813 122.416 121.223 -1.034 0.000 2.654 414 L HA 0.335 4.676 4.340 0.001 0.000 0.271 414 L C 1.146 177.733 176.870 -0.471 0.000 1.169 414 L CA 1.323 55.401 54.840 -1.268 0.000 0.947 414 L CB 0.475 41.802 42.059 -1.220 0.000 1.232 414 L HN 0.871 nan 8.230 nan 0.000 0.486 415 A N 4.880 127.516 122.820 -0.308 0.000 2.308 415 A HA 0.071 4.391 4.320 0.001 0.000 0.217 415 A C 1.110 178.763 177.584 0.116 0.000 1.216 415 A CA -0.207 51.832 52.037 0.004 0.000 0.864 415 A CB -0.308 18.694 19.000 0.003 0.000 0.902 415 A HN 0.714 nan 8.150 nan 0.000 0.499 416 K N 0.230 120.610 120.400 -0.033 0.000 2.472 416 K HA 0.251 4.571 4.320 0.001 0.000 0.280 416 K C 1.178 177.719 176.600 -0.098 0.000 1.028 416 K CA 1.066 57.324 56.287 -0.049 0.000 1.045 416 K CB -0.137 32.319 32.500 -0.073 0.000 0.902 416 K HN 0.667 nan 8.250 nan 0.000 0.478 417 G N 3.126 111.837 108.800 -0.149 0.000 2.254 417 G HA2 -0.258 3.703 3.960 0.001 0.000 0.225 417 G HA3 -0.258 3.703 3.960 0.001 0.000 0.225 417 G C -0.711 173.914 174.900 -0.459 0.000 1.003 417 G CA -0.037 44.861 45.100 -0.336 0.000 0.622 417 G HN 0.587 nan 8.290 nan 0.000 0.507 418 Y N -0.434 119.830 120.300 -0.059 0.000 2.342 418 Y HA 0.554 5.105 4.550 0.001 0.000 0.334 418 Y C 0.996 176.926 175.900 0.050 0.000 1.067 418 Y CA -0.595 57.452 58.100 -0.089 0.000 1.128 418 Y CB 0.860 39.294 38.460 -0.044 0.000 1.200 418 Y HN 0.293 nan 8.280 nan 0.000 0.464 419 Y N 1.251 121.615 120.300 0.106 0.000 3.589 419 Y HA -0.325 4.226 4.550 0.001 0.000 0.218 419 Y C 0.456 176.369 175.900 0.021 0.000 1.234 419 Y CA 0.868 59.002 58.100 0.057 0.000 1.576 419 Y CB -2.250 36.245 38.460 0.059 0.000 1.487 419 Y HN 0.795 nan 8.280 nan 0.000 0.616 420 D N -1.778 118.667 120.400 0.075 0.000 3.077 420 D HA -0.234 4.406 4.640 0.001 0.000 0.217 420 D C -0.038 176.282 176.300 0.034 0.000 1.162 420 D CA 1.488 55.508 54.000 0.034 0.000 0.943 420 D CB -0.993 39.830 40.800 0.039 0.000 1.122 420 D HN 0.616 nan 8.370 nan 0.000 0.413 421 I N 1.432 122.036 120.570 0.057 0.000 2.452 421 I HA 0.064 4.234 4.170 0.001 0.000 0.287 421 I C 1.381 177.486 176.117 -0.020 0.000 1.079 421 I CA 0.101 61.416 61.300 0.025 0.000 1.387 421 I CB 0.558 38.589 38.000 0.052 0.000 1.404 421 I HN 0.097 nan 8.210 nan 0.000 0.522 422 N N 4.140 122.814 118.700 -0.043 0.000 2.291 422 N HA 0.043 4.784 4.740 0.001 0.000 0.244 422 N C -0.245 175.212 175.510 -0.089 0.000 1.216 422 N CA -0.384 52.632 53.050 -0.057 0.000 0.879 422 N CB 0.615 39.076 38.487 -0.043 0.000 1.167 422 N HN 0.565 nan 8.380 nan 0.000 0.515 423 S N 0.010 115.622 115.700 -0.147 0.000 2.651 423 S HA 0.316 4.786 4.470 0.001 0.000 0.291 423 S C -0.092 174.421 174.600 -0.145 0.000 1.141 423 S CA -0.670 57.363 58.200 -0.278 0.000 1.027 423 S CB 1.858 64.677 63.200 -0.635 0.000 1.043 423 S HN 0.122 nan 8.310 nan 0.000 0.530 424 E N 1.278 121.444 120.200 -0.058 0.000 1.814 424 E HA 0.368 4.719 4.350 0.001 0.000 0.264 424 E C -0.348 176.336 176.600 0.141 0.000 1.179 424 E CA -0.500 55.978 56.400 0.130 0.000 0.972 424 E CB 0.405 30.377 29.700 0.453 0.000 1.077 424 E HN 0.561 nan 8.360 nan 0.000 0.417 425 V N -0.396 119.539 119.914 0.035 0.000 2.876 425 V HA 0.568 4.689 4.120 0.001 0.000 0.312 425 V C -0.762 175.371 176.094 0.065 0.000 1.085 425 V CA -1.123 61.241 62.300 0.107 0.000 0.945 425 V CB 1.235 33.079 31.823 0.035 0.000 1.017 425 V HN 0.192 nan 8.190 nan 0.000 0.428 426 F N 3.637 123.605 119.950 0.030 0.000 2.405 426 F HA 0.792 5.319 4.527 0.001 0.000 0.355 426 F C 0.086 175.882 175.800 -0.007 0.000 1.121 426 F CA -0.597 57.403 58.000 -0.000 0.000 1.112 426 F CB 1.302 40.310 39.000 0.014 0.000 1.126 426 F HN 0.380 nan 8.300 nan 0.000 0.481 427 L N 1.329 122.596 121.223 0.072 0.000 2.309 427 L HA 0.471 4.811 4.340 0.001 0.000 0.261 427 L C 0.063 176.940 176.870 0.012 0.000 1.021 427 L CA -1.100 53.761 54.840 0.035 0.000 0.823 427 L CB 2.203 44.258 42.059 -0.007 0.000 1.366 427 L HN 0.395 nan 8.230 nan 0.000 0.423 428 S N 1.624 117.326 115.700 0.004 0.000 2.481 428 S HA 0.591 5.062 4.470 0.001 0.000 0.276 428 S C -0.631 173.941 174.600 -0.048 0.000 1.247 428 S CA -0.306 57.891 58.200 -0.006 0.000 1.053 428 S CB -0.290 62.920 63.200 0.016 0.000 0.925 428 S HN 0.329 nan 8.310 nan 0.000 0.491 429 L N 6.223 127.390 121.223 -0.093 0.000 2.388 429 L HA 0.531 4.871 4.340 0.001 0.000 0.264 429 L C -2.460 174.266 176.870 -0.240 0.000 0.998 429 L CA -2.708 52.034 54.840 -0.163 0.000 0.817 429 L CB 2.466 44.373 42.059 -0.253 0.000 1.338 429 L HN 0.413 nan 8.230 nan 0.000 0.414 430 P HA 0.162 nan 4.420 nan 0.000 0.275 430 P C -1.117 175.912 177.300 -0.451 0.000 1.276 430 P CA -0.308 62.408 63.100 -0.639 0.000 0.782 430 P CB 0.417 31.424 31.700 -1.156 0.000 0.851 431 C N 4.859 123.965 119.300 -0.323 0.000 2.507 431 C HA 0.487 4.947 4.460 0.001 0.000 0.319 431 C C 0.668 175.586 174.990 -0.120 0.000 1.208 431 C CA -0.741 58.163 59.018 -0.189 0.000 1.619 431 C CB 0.945 28.617 27.740 -0.113 0.000 2.230 431 C HN 0.486 nan 8.230 nan 0.000 0.492 432 I N 3.463 123.986 120.570 -0.078 0.000 2.396 432 I HA 0.236 4.406 4.170 0.001 0.000 0.289 432 I C -0.227 175.908 176.117 0.029 0.000 1.056 432 I CA 0.440 61.731 61.300 -0.015 0.000 1.365 432 I CB 0.207 38.199 38.000 -0.014 0.000 1.407 432 I HN 0.385 nan 8.210 nan 0.000 0.509 433 L N 6.373 127.650 121.223 0.090 0.000 2.325 433 L HA 0.805 5.145 4.340 0.001 0.000 0.278 433 L C 0.549 177.465 176.870 0.075 0.000 1.023 433 L CA -0.306 54.584 54.840 0.084 0.000 0.811 433 L CB 1.657 43.774 42.059 0.097 0.000 1.249 433 L HN 0.760 nan 8.230 nan 0.000 0.431 434 G N -0.305 108.527 108.800 0.053 0.000 2.753 434 G HA2 0.297 4.258 3.960 0.001 0.000 0.303 434 G HA3 0.297 4.258 3.960 0.001 0.000 0.303 434 G C 0.563 175.489 174.900 0.043 0.000 1.242 434 G CA 0.416 45.546 45.100 0.049 0.000 0.810 434 G HN 0.525 nan 8.290 nan 0.000 0.515 435 T N -1.527 113.051 114.554 0.039 0.000 2.803 435 T HA -0.122 4.229 4.350 0.001 0.000 0.269 435 T C 1.242 175.967 174.700 0.042 0.000 1.052 435 T CA 1.803 63.926 62.100 0.038 0.000 1.136 435 T CB -0.273 68.613 68.868 0.030 0.000 0.864 435 T HN 0.380 nan 8.240 nan 0.000 0.467 436 N N 1.259 119.983 118.700 0.040 0.000 2.320 436 N HA 0.476 5.217 4.740 0.001 0.000 0.237 436 N C 1.040 176.580 175.510 0.051 0.000 1.129 436 N CA -0.054 53.021 53.050 0.042 0.000 0.854 436 N CB 0.577 39.084 38.487 0.034 0.000 1.083 436 N HN 0.607 nan 8.380 nan 0.000 0.504 437 G N 0.307 109.139 108.800 0.055 0.000 2.514 437 G HA2 -0.303 3.657 3.960 0.001 0.000 0.265 437 G HA3 -0.303 3.657 3.960 0.001 0.000 0.265 437 G C -0.284 174.642 174.900 0.044 0.000 1.150 437 G CA -0.398 44.737 45.100 0.059 0.000 0.959 437 G HN 0.079 nan 8.290 nan 0.000 0.556 438 V N 2.260 122.197 119.914 0.039 0.000 2.439 438 V HA 0.408 4.528 4.120 0.001 0.000 0.271 438 V C 1.663 177.767 176.094 0.016 0.000 1.040 438 V CA 1.213 63.523 62.300 0.017 0.000 1.002 438 V CB 1.018 32.840 31.823 -0.001 0.000 1.000 438 V HN 1.433 nan 8.190 nan 0.000 0.477 439 S N 2.823 118.530 115.700 0.012 0.000 2.492 439 S HA 0.213 4.683 4.470 0.001 0.000 0.218 439 S C 0.422 175.024 174.600 0.004 0.000 1.016 439 S CA -0.012 58.195 58.200 0.012 0.000 0.916 439 S CB 0.356 63.566 63.200 0.017 0.000 0.791 439 S HN 0.800 nan 8.310 nan 0.000 0.513 440 E N 0.070 120.262 120.200 -0.012 0.000 2.381 440 E HA 0.413 4.763 4.350 0.001 0.000 0.286 440 E C -2.051 174.512 176.600 -0.063 0.000 0.960 440 E CA -0.631 55.757 56.400 -0.021 0.000 0.793 440 E CB 2.134 31.824 29.700 -0.016 0.000 1.225 440 E HN 0.049 nan 8.360 nan 0.000 0.420 441 V N 5.420 125.289 119.914 -0.074 0.000 2.406 441 V HA 0.282 4.402 4.120 0.001 0.000 0.272 441 V C 0.582 176.598 176.094 -0.130 0.000 1.043 441 V CA -0.470 61.727 62.300 -0.172 0.000 0.915 441 V CB 0.400 32.022 31.823 -0.335 0.000 0.988 441 V HN 0.559 nan 8.190 nan 0.000 0.466 442 I N 2.711 123.180 120.570 -0.169 0.000 2.575 442 I HA 0.368 4.538 4.170 0.001 0.000 0.285 442 I C 0.345 176.407 176.117 -0.092 0.000 1.085 442 I CA -0.242 60.988 61.300 -0.116 0.000 1.403 442 I CB 0.658 38.577 38.000 -0.134 0.000 1.409 442 I HN 0.303 nan 8.210 nan 0.000 0.557 443 K N 4.184 124.567 120.400 -0.030 0.000 2.322 443 K HA 0.366 4.686 4.320 0.001 0.000 0.283 443 K C 0.293 176.908 176.600 0.026 0.000 1.042 443 K CA -0.167 56.117 56.287 -0.005 0.000 0.958 443 K CB 0.636 33.142 32.500 0.011 0.000 0.984 443 K HN 0.905 nan 8.250 nan 0.000 0.473 450 T N -0.756 113.834 114.554 0.061 0.000 2.904 450 T HA 0.041 4.391 4.350 0.001 0.000 0.267 450 T C 2.219 176.936 174.700 0.028 0.000 1.059 450 T CA 1.956 64.082 62.100 0.044 0.000 1.137 450 T CB -0.210 68.686 68.868 0.048 0.000 0.879 450 T HN 0.474 nan 8.240 nan 0.000 0.467 451 V N 3.027 122.965 119.914 0.041 0.000 2.295 451 V HA -0.194 3.927 4.120 0.001 0.000 0.246 451 V C 3.312 179.361 176.094 -0.076 0.000 1.049 451 V CA 2.382 64.679 62.300 -0.005 0.000 1.024 451 V CB -1.418 30.433 31.823 0.046 0.000 0.648 451 V HN 0.841 nan 8.190 nan 0.000 0.447 452 T N -2.012 112.553 114.554 0.018 0.000 2.746 452 T HA -0.259 4.091 4.350 0.001 0.000 0.267 452 T C 1.740 176.443 174.700 0.005 0.000 1.039 452 T CA 1.811 63.938 62.100 0.046 0.000 1.142 452 T CB -0.389 68.597 68.868 0.195 0.000 0.866 452 T HN 0.545 nan 8.240 nan 0.000 0.444 453 E N 1.100 121.309 120.200 0.016 0.000 2.058 453 E HA -0.154 4.196 4.350 0.001 0.000 0.194 453 E C 2.383 178.976 176.600 -0.013 0.000 0.997 453 E CA 1.217 57.623 56.400 0.010 0.000 0.801 453 E CB -0.039 29.671 29.700 0.016 0.000 0.746 453 E HN 0.546 nan 8.360 nan 0.000 0.450 454 K N 0.052 120.433 120.400 -0.031 0.000 2.097 454 K HA -0.090 4.230 4.320 0.001 0.000 0.205 454 K C 2.166 178.726 176.600 -0.067 0.000 1.050 454 K CA 0.608 56.870 56.287 -0.042 0.000 0.938 454 K CB 0.015 32.489 32.500 -0.043 0.000 0.718 454 K HN 0.191 nan 8.250 nan 0.000 0.442 455 L N 1.208 122.359 121.223 -0.120 0.000 2.056 455 L HA -0.178 4.162 4.340 0.001 0.000 0.207 455 L C 2.301 179.129 176.870 -0.070 0.000 1.078 455 L CA 1.682 56.427 54.840 -0.158 0.000 0.749 455 L CB -0.692 41.139 42.059 -0.379 0.000 0.901 455 L HN 0.323 nan 8.230 nan 0.000 0.433 456 Q N -1.216 118.565 119.800 -0.033 0.000 2.119 456 Q HA -0.179 4.162 4.340 0.001 0.000 0.201 456 Q C 2.425 178.428 176.000 0.004 0.000 0.972 456 Q CA 1.638 57.444 55.803 0.005 0.000 0.847 456 Q CB -0.050 28.703 28.738 0.024 0.000 0.903 456 Q HN 0.331 nan 8.270 nan 0.000 0.433 457 S N -0.056 115.642 115.700 -0.004 0.000 2.356 457 S HA -0.162 4.308 4.470 0.001 0.000 0.223 457 S C 2.054 176.654 174.600 -0.000 0.000 1.032 457 S CA 1.548 59.747 58.200 -0.001 0.000 1.005 457 S CB -0.123 63.073 63.200 -0.006 0.000 0.867 457 S HN 0.296 nan 8.310 nan 0.000 0.449 458 S N 1.368 117.061 115.700 -0.011 0.000 2.356 458 S HA -0.015 4.456 4.470 0.001 0.000 0.223 458 S C 2.250 176.857 174.600 0.011 0.000 1.032 458 S CA 1.105 59.301 58.200 -0.006 0.000 1.005 458 S CB -0.785 62.403 63.200 -0.019 0.000 0.867 458 S HN 0.707 nan 8.310 nan 0.000 0.449 459 A N 1.071 123.896 122.820 0.008 0.000 1.892 459 A HA -0.167 4.154 4.320 0.001 0.000 0.218 459 A C 2.317 179.930 177.584 0.050 0.000 1.188 459 A CA 2.223 54.272 52.037 0.020 0.000 0.631 459 A CB -1.184 17.820 19.000 0.007 0.000 0.822 459 A HN 0.498 nan 8.150 nan 0.000 0.447 460 S N -0.093 115.636 115.700 0.048 0.000 2.356 460 S HA -0.167 4.303 4.470 0.001 0.000 0.223 460 S C 2.348 176.991 174.600 0.072 0.000 1.032 460 S CA 2.190 60.435 58.200 0.076 0.000 1.005 460 S CB -0.588 62.642 63.200 0.050 0.000 0.867 460 S HN 0.904 nan 8.310 nan 0.000 0.449 461 S N 1.203 116.927 115.700 0.041 0.000 2.368 461 S HA 0.024 4.495 4.470 0.001 0.000 0.224 461 S C 1.892 176.513 174.600 0.034 0.000 1.029 461 S CA 1.131 59.347 58.200 0.027 0.000 0.988 461 S CB -0.851 62.356 63.200 0.012 0.000 0.838 461 S HN 0.584 nan 8.310 nan 0.000 0.462 462 I N 1.690 122.286 120.570 0.043 0.000 2.179 462 I HA -0.221 3.949 4.170 0.001 0.000 0.242 462 I C 2.924 179.060 176.117 0.031 0.000 1.088 462 I CA 1.917 63.240 61.300 0.038 0.000 1.357 462 I CB -0.582 37.442 38.000 0.039 0.000 1.051 462 I HN 0.489 nan 8.210 nan 0.000 0.409 463 H N 0.297 119.333 119.070 -0.057 0.000 2.353 463 H HA -0.159 4.397 4.556 0.001 0.000 0.300 463 H C 2.432 177.724 175.328 -0.059 0.000 1.090 463 H CA 1.653 57.653 56.048 -0.080 0.000 1.327 463 H CB 0.334 30.068 29.762 -0.047 0.000 1.383 463 H HN 0.212 nan 8.280 nan 0.000 0.508 464 S N 0.504 116.142 115.700 -0.103 0.000 2.370 464 S HA -0.139 4.332 4.470 0.001 0.000 0.226 464 S C 2.124 176.659 174.600 -0.109 0.000 1.033 464 S CA 1.084 59.200 58.200 -0.140 0.000 1.011 464 S CB -0.277 62.892 63.200 -0.052 0.000 0.852 464 S HN 0.282 nan 8.310 nan 0.000 0.457 465 L N 1.673 122.863 121.223 -0.055 0.000 2.109 465 L HA -0.033 4.307 4.340 0.001 0.000 0.207 465 L C 2.242 179.070 176.870 -0.071 0.000 1.086 465 L CA 1.656 56.476 54.840 -0.033 0.000 0.760 465 L CB -0.633 41.441 42.059 0.025 0.000 0.910 465 L HN 0.269 nan 8.230 nan 0.000 0.437 466 Q N -1.052 118.684 119.800 -0.106 0.000 2.124 466 Q HA -0.264 4.076 4.340 0.001 0.000 0.202 466 Q C 2.191 178.132 176.000 -0.099 0.000 0.977 466 Q CA 1.906 57.633 55.803 -0.127 0.000 0.850 466 Q CB -0.181 28.394 28.738 -0.272 0.000 0.901 466 Q HN 0.639 nan 8.270 nan 0.000 0.429 467 Q N 0.280 119.982 119.800 -0.163 0.000 2.170 467 Q HA -0.200 4.141 4.340 0.001 0.000 0.203 467 Q C 1.791 177.745 176.000 -0.077 0.000 0.976 467 Q CA 1.398 57.117 55.803 -0.140 0.000 0.858 467 Q CB 0.027 28.624 28.738 -0.235 0.000 0.907 467 Q HN 0.543 nan 8.270 nan 0.000 0.433 468 Q N -0.295 119.463 119.800 -0.070 0.000 2.360 468 Q HA 0.150 4.491 4.340 0.001 0.000 0.202 468 Q C 0.251 176.229 176.000 -0.037 0.000 0.915 468 Q CA -0.061 55.715 55.803 -0.046 0.000 0.943 468 Q CB 0.180 28.894 28.738 -0.040 0.000 1.064 468 Q HN 0.233 nan 8.270 nan 0.000 0.511 469 L N 1.834 123.035 121.223 -0.036 0.000 2.418 469 L HA 0.260 4.601 4.340 0.001 0.000 0.265 469 L C 0.010 176.873 176.870 -0.012 0.000 1.143 469 L CA -0.486 54.336 54.840 -0.029 0.000 0.809 469 L CB 0.954 42.997 42.059 -0.028 0.000 1.124 469 L HN 0.000 nan 8.230 nan 0.000 0.456 470 K N 3.268 123.658 120.400 -0.016 0.000 2.262 470 K HA 0.479 4.800 4.320 0.001 0.000 0.282 470 K C -0.921 175.676 176.600 -0.005 0.000 1.066 470 K CA -0.404 55.877 56.287 -0.009 0.000 0.901 470 K CB 1.024 33.515 32.500 -0.015 0.000 1.089 470 K HN 0.273 nan 8.250 nan 0.000 0.476 471 L N 0.000 121.226 121.223 0.005 0.000 2.949 471 L HA 0.000 4.340 4.340 0.001 0.000 0.249 471 L CA 0.000 54.841 54.840 0.002 0.000 0.813 471 L CB 0.000 42.078 42.059 0.032 0.000 0.961 471 L HN 0.000 nan 8.230 nan 0.000 0.502