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 1ysb_1_B DATA FIRST_RESID 198 DATA SEQUENCE GSSMVTGGMA SKWDQKGMDI AYEEALLGYK EGGVPIGGCL INNKDGSVLG DATA SEQUENCE RGHNMRFQKG SATLHGEIST LENCGRLEGK VYKDTTLYTT LSPCDMCTGA DATA SEQUENCE IIMYGIPRCV IGENVNFKSK GEKYLQTRGH EVVVVDDERC KKLMKQFIDE DATA SEQUENCE RPQDWFEDIG E 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 198 G C 0.000 174.921 174.900 0.034 0.000 0.946 198 G CA 0.000 45.131 45.100 0.052 0.000 0.502 199 S N 0.627 116.345 115.700 0.030 0.000 2.661 199 S HA 0.667 5.137 4.470 0.000 0.000 0.265 199 S C 1.708 176.318 174.600 0.017 0.000 1.225 199 S CA 0.488 58.700 58.200 0.021 0.000 0.986 199 S CB 1.563 64.773 63.200 0.017 0.000 1.008 199 S HN 1.584 nan 8.310 nan 0.000 0.565 200 S N -0.160 115.548 115.700 0.013 0.000 2.460 200 S HA 0.140 4.610 4.470 0.000 0.000 0.226 200 S C 1.105 175.711 174.600 0.010 0.000 1.057 200 S CA -0.053 58.154 58.200 0.011 0.000 0.948 200 S CB -0.694 62.512 63.200 0.009 0.000 0.822 200 S HN 0.659 nan 8.310 nan 0.000 0.512 201 M N 3.358 122.963 119.600 0.009 0.000 3.663 201 M HA 0.278 4.758 4.480 0.000 0.000 0.198 201 M C -1.086 175.219 176.300 0.008 0.000 1.365 201 M CA -0.148 55.156 55.300 0.008 0.000 1.595 201 M CB -0.182 32.421 32.600 0.006 0.000 1.120 201 M HN 0.061 nan 8.290 nan 0.000 0.522 202 V N -0.266 119.654 119.914 0.010 0.000 2.439 202 V HA 0.387 4.507 4.120 0.000 0.000 0.282 202 V C 0.369 176.470 176.094 0.011 0.000 1.039 202 V CA -0.364 61.944 62.300 0.012 0.000 0.913 202 V CB 1.590 33.422 31.823 0.016 0.000 0.983 202 V HN 0.461 nan 8.190 nan 0.000 0.460 203 T N 3.010 117.571 114.554 0.011 0.000 2.916 203 T HA 0.671 5.021 4.350 0.000 0.000 0.292 203 T C 0.750 175.458 174.700 0.014 0.000 1.055 203 T CA 0.303 62.410 62.100 0.011 0.000 1.009 203 T CB 1.714 70.588 68.868 0.009 0.000 1.118 203 T HN 0.812 nan 8.240 nan 0.000 0.497 204 G N 1.291 110.100 108.800 0.014 0.000 2.961 204 G HA2 0.565 4.525 3.960 0.000 0.000 0.150 204 G HA3 0.565 4.525 3.960 0.000 0.000 0.150 204 G C 0.469 175.380 174.900 0.018 0.000 1.864 204 G CA 0.148 45.258 45.100 0.018 0.000 0.992 204 G HN 1.176 nan 8.290 nan 0.000 0.458 205 G N -2.137 106.675 108.800 0.019 0.000 2.646 205 G HA2 0.481 4.441 3.960 0.000 0.000 0.291 205 G HA3 0.481 4.441 3.960 0.000 0.000 0.291 205 G C -0.523 174.390 174.900 0.022 0.000 1.445 205 G CA -0.855 44.258 45.100 0.020 0.000 0.814 205 G HN 0.461 nan 8.290 nan 0.000 0.495 206 M N 0.605 120.218 119.600 0.021 0.000 2.167 206 M HA 0.475 4.955 4.480 0.000 0.000 0.300 206 M C 0.826 177.144 176.300 0.031 0.000 1.171 206 M CA -0.054 55.259 55.300 0.022 0.000 1.171 206 M CB 0.864 33.475 32.600 0.019 0.000 1.396 206 M HN 0.654 nan 8.290 nan 0.000 0.466 207 A N 1.213 124.050 122.820 0.028 0.000 2.306 207 A HA 0.531 4.851 4.320 0.000 0.000 0.314 207 A C -0.326 177.281 177.584 0.038 0.000 1.164 207 A CA -0.471 51.588 52.037 0.037 0.000 0.822 207 A CB 0.992 20.006 19.000 0.023 0.000 1.130 207 A HN 0.713 nan 8.150 nan 0.000 0.496 208 S N 0.183 115.925 115.700 0.070 0.000 2.593 208 S HA 0.336 4.806 4.470 0.000 0.000 0.297 208 S C 1.214 175.819 174.600 0.008 0.000 1.112 208 S CA -0.261 57.984 58.200 0.075 0.000 1.043 208 S CB 0.954 64.263 63.200 0.181 0.000 1.054 208 S HN 0.741 nan 8.310 nan 0.000 0.516 209 K N 1.527 121.848 120.400 -0.131 0.000 2.283 209 K HA -0.044 4.276 4.320 0.000 0.000 0.202 209 K C 0.630 176.993 176.600 -0.396 0.000 1.048 209 K CA 1.066 57.146 56.287 -0.346 0.000 0.948 209 K CB -0.167 31.980 32.500 -0.589 0.000 0.742 209 K HN 0.733 nan 8.250 nan 0.000 0.458 210 W N 1.646 122.982 121.300 0.060 0.000 3.278 210 W HA 0.151 4.811 4.660 0.000 0.000 0.308 210 W C 0.828 177.351 176.519 0.007 0.000 1.253 210 W CA -0.670 56.697 57.345 0.038 0.000 1.759 210 W CB 0.420 29.924 29.460 0.074 0.000 1.093 210 W HN 0.031 nan 8.180 nan 0.000 0.648 211 D N 0.396 120.949 120.400 0.255 0.000 2.144 211 D HA -0.226 4.414 4.640 0.000 0.000 0.199 211 D C 1.951 178.270 176.300 0.031 0.000 0.984 211 D CA 1.399 55.547 54.000 0.247 0.000 0.834 211 D CB -0.320 40.636 40.800 0.261 0.000 0.955 211 D HN 0.159 nan 8.370 nan 0.000 0.465 212 Q N 0.955 120.766 119.800 0.019 0.000 2.050 212 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 212 Q C 1.969 177.942 176.000 -0.046 0.000 0.980 212 Q CA 1.564 57.359 55.803 -0.012 0.000 0.840 212 Q CB -0.066 28.665 28.738 -0.011 0.000 0.898 212 Q HN 0.190 nan 8.270 nan 0.000 0.424 213 K N -1.131 119.254 120.400 -0.024 0.000 2.002 213 K HA -0.131 4.189 4.320 0.000 0.000 0.209 213 K C 1.953 178.439 176.600 -0.192 0.000 1.048 213 K CA 1.513 57.784 56.287 -0.028 0.000 0.930 213 K CB -0.700 31.871 32.500 0.119 0.000 0.714 213 K HN 0.346 nan 8.250 nan 0.000 0.438 214 G N 1.265 109.768 108.800 -0.495 0.000 2.446 214 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 214 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 214 G C 1.389 175.941 174.900 -0.581 0.000 1.168 214 G CA 1.174 45.626 45.100 -1.079 0.000 0.771 214 G HN 0.326 nan 8.290 nan 0.000 0.551 215 M N 0.752 120.155 119.600 -0.329 0.000 2.254 215 M HA 0.094 4.574 4.480 0.000 0.000 0.265 215 M C 1.679 177.990 176.300 0.019 0.000 1.066 215 M CA 1.034 56.318 55.300 -0.026 0.000 1.123 215 M CB -0.283 32.344 32.600 0.044 0.000 1.388 215 M HN 0.055 nan 8.290 nan 0.000 0.425 216 D N -0.043 120.349 120.400 -0.013 0.000 2.117 216 D HA -0.105 4.535 4.640 0.000 0.000 0.197 216 D C 2.064 178.409 176.300 0.074 0.000 0.987 216 D CA 1.466 55.499 54.000 0.056 0.000 0.829 216 D CB -0.235 40.581 40.800 0.027 0.000 0.961 216 D HN 0.408 nan 8.370 nan 0.000 0.460 217 I N 1.034 121.608 120.570 0.007 0.000 2.252 217 I HA -0.234 3.936 4.170 0.000 0.000 0.245 217 I C 2.461 178.602 176.117 0.040 0.000 1.102 217 I CA 0.883 62.189 61.300 0.009 0.000 1.385 217 I CB -0.201 37.785 38.000 -0.023 0.000 1.064 217 I HN -0.081 nan 8.210 nan 0.000 0.414 218 A N 0.327 123.185 122.820 0.063 0.000 1.908 218 A HA -0.299 4.021 4.320 0.000 0.000 0.218 218 A C 2.305 179.955 177.584 0.110 0.000 1.181 218 A CA 1.719 53.819 52.037 0.104 0.000 0.627 218 A CB -1.052 18.037 19.000 0.149 0.000 0.818 218 A HN 0.528 nan 8.150 nan 0.000 0.445 219 Y N 1.046 121.345 120.300 -0.003 0.000 2.181 219 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 219 Y C 2.171 178.052 175.900 -0.031 0.000 1.146 219 Y CA 1.991 60.077 58.100 -0.022 0.000 1.164 219 Y CB -0.453 37.992 38.460 -0.025 0.000 0.982 219 Y HN 0.516 nan 8.280 nan 0.000 0.515 220 E N -0.256 119.870 120.200 -0.125 0.000 2.085 220 E HA -0.215 4.135 4.350 0.000 0.000 0.194 220 E C 2.038 178.517 176.600 -0.201 0.000 0.994 220 E CA 1.294 57.571 56.400 -0.205 0.000 0.801 220 E CB -0.121 29.538 29.700 -0.068 0.000 0.743 220 E HN 0.477 nan 8.360 nan 0.000 0.453 221 E N 0.466 120.606 120.200 -0.100 0.000 2.110 221 E HA -0.155 4.195 4.350 0.000 0.000 0.193 221 E C 2.043 178.526 176.600 -0.194 0.000 0.988 221 E CA 0.995 57.349 56.400 -0.076 0.000 0.804 221 E CB -0.187 29.564 29.700 0.085 0.000 0.745 221 E HN 0.255 nan 8.360 nan 0.000 0.458 222 A N 1.014 123.739 122.820 -0.158 0.000 1.898 222 A HA -0.107 4.213 4.320 0.000 0.000 0.216 222 A C 2.371 179.807 177.584 -0.245 0.000 1.181 222 A CA 0.890 52.825 52.037 -0.170 0.000 0.620 222 A CB -0.617 18.317 19.000 -0.110 0.000 0.819 222 A HN 0.174 nan 8.150 nan 0.000 0.442 223 L N -1.030 119.977 121.223 -0.361 0.000 2.093 223 L HA -0.156 4.184 4.340 0.000 0.000 0.208 223 L C 2.539 179.295 176.870 -0.190 0.000 1.085 223 L CA 1.005 55.669 54.840 -0.292 0.000 0.755 223 L CB -0.459 41.343 42.059 -0.428 0.000 0.904 223 L HN 0.465 nan 8.230 nan 0.000 0.435 224 L N 0.241 121.294 121.223 -0.282 0.000 2.017 224 L HA -0.082 4.258 4.340 0.000 0.000 0.208 224 L C 2.351 178.994 176.870 -0.378 0.000 1.073 224 L CA 2.215 56.868 54.840 -0.311 0.000 0.745 224 L CB -1.219 40.615 42.059 -0.375 0.000 0.894 224 L HN 0.130 nan 8.230 nan 0.000 0.432 225 G N -1.836 106.623 108.800 -0.567 0.000 2.418 225 G HA2 -0.375 3.585 3.960 0.000 0.000 0.217 225 G HA3 -0.375 3.585 3.960 0.000 0.000 0.217 225 G C 1.580 176.449 174.900 -0.051 0.000 1.158 225 G CA 0.955 45.876 45.100 -0.297 0.000 0.771 225 G HN 0.503 nan 8.290 nan 0.000 0.545 226 Y N 1.401 121.591 120.300 -0.183 0.000 2.181 226 Y HA -0.080 4.470 4.550 -0.000 0.000 0.288 226 Y C 2.729 178.580 175.900 -0.083 0.000 1.146 226 Y CA 1.925 59.956 58.100 -0.115 0.000 1.164 226 Y CB -0.178 38.212 38.460 -0.115 0.000 0.982 226 Y HN 0.201 nan 8.280 nan 0.000 0.515 227 K N 0.458 120.809 120.400 -0.081 0.000 2.097 227 K HA -0.196 4.124 4.320 0.000 0.000 0.206 227 K C 1.429 177.953 176.600 -0.126 0.000 1.049 227 K CA 1.893 58.101 56.287 -0.131 0.000 0.933 227 K CB -0.168 32.282 32.500 -0.084 0.000 0.717 227 K HN 0.451 nan 8.250 nan 0.000 0.442 228 E N -0.874 119.275 120.200 -0.084 0.000 2.502 228 E HA 0.016 4.366 4.350 0.000 0.000 0.194 228 E C 0.564 177.141 176.600 -0.038 0.000 1.062 228 E CA 0.365 56.745 56.400 -0.033 0.000 0.867 228 E CB 0.262 29.985 29.700 0.037 0.000 0.888 228 E HN 0.596 nan 8.360 nan 0.000 0.510 229 G N 0.879 109.614 108.800 -0.108 0.000 2.137 229 G HA2 -0.235 3.725 3.960 0.000 0.000 0.237 229 G HA3 -0.235 3.725 3.960 0.000 0.000 0.237 229 G C 0.350 175.198 174.900 -0.086 0.000 1.002 229 G CA -0.111 44.907 45.100 -0.136 0.000 0.702 229 G HN 0.493 nan 8.290 nan 0.000 0.515 230 G N -1.570 107.244 108.800 0.024 0.000 2.887 230 G HA2 0.699 4.659 3.960 0.000 0.000 0.277 230 G HA3 0.699 4.659 3.960 0.000 0.000 0.277 230 G C 0.065 175.010 174.900 0.076 0.000 1.346 230 G CA -0.115 45.080 45.100 0.158 0.000 1.058 230 G HN 0.903 nan 8.290 nan 0.000 0.535 231 V N 2.220 122.184 119.914 0.083 0.000 2.479 231 V HA 0.185 4.305 4.120 0.000 0.000 0.281 231 V C -1.477 174.422 176.094 -0.324 0.000 1.031 231 V CA -0.781 61.279 62.300 -0.400 0.000 1.038 231 V CB 1.194 32.941 31.823 -0.128 0.000 0.981 231 V HN 0.578 nan 8.190 nan 0.000 0.478 232 P HA 0.280 nan 4.420 nan 0.000 0.230 232 P C -0.515 176.654 177.300 -0.217 0.000 1.791 232 P CA 0.307 63.246 63.100 -0.269 0.000 1.020 232 P CB -0.134 31.384 31.700 -0.303 0.000 1.977 233 I N 0.891 121.387 120.570 -0.124 0.000 2.439 233 I HA 0.533 4.703 4.170 0.000 0.000 0.285 233 I C 0.619 176.759 176.117 0.038 0.000 1.021 233 I CA -0.555 60.712 61.300 -0.055 0.000 1.091 233 I CB 2.393 40.353 38.000 -0.066 0.000 1.242 233 I HN 0.105 nan 8.210 nan 0.000 0.439 234 G N 3.247 112.080 108.800 0.056 0.000 2.714 234 G HA2 0.904 4.864 3.960 0.000 0.000 0.292 234 G HA3 0.904 4.864 3.960 0.000 0.000 0.292 234 G C -0.883 174.085 174.900 0.112 0.000 1.308 234 G CA -0.833 44.328 45.100 0.101 0.000 0.964 234 G HN 0.825 nan 8.290 nan 0.000 0.484 235 G N -2.188 106.686 108.800 0.124 0.000 2.488 235 G HA2 0.682 4.642 3.960 0.000 0.000 0.301 235 G HA3 0.682 4.642 3.960 0.000 0.000 0.301 235 G C -0.988 173.994 174.900 0.137 0.000 1.339 235 G CA 0.287 45.474 45.100 0.145 0.000 0.803 235 G HN 2.046 nan 8.290 nan 0.000 0.482 236 C N -1.515 117.891 119.300 0.177 0.000 3.307 236 C HA 0.827 5.287 4.460 0.000 0.000 0.333 236 C C -1.612 173.504 174.990 0.211 0.000 1.291 236 C CA -1.011 58.097 59.018 0.150 0.000 1.273 236 C CB 0.779 28.579 27.740 0.100 0.000 1.580 236 C HN 1.209 nan 8.230 nan 0.000 0.481 237 L N 2.229 123.535 121.223 0.138 0.000 2.333 237 L HA 0.837 5.177 4.340 0.000 0.000 0.280 237 L C -0.691 176.235 176.870 0.093 0.000 1.004 237 L CA -0.681 54.234 54.840 0.124 0.000 0.820 237 L CB 1.060 43.158 42.059 0.065 0.000 1.247 237 L HN 0.785 nan 8.230 nan 0.000 0.416 238 I N 4.252 124.907 120.570 0.141 0.000 2.474 238 I HA 0.349 4.519 4.170 0.000 0.000 0.294 238 I C -0.265 175.841 176.117 -0.018 0.000 1.005 238 I CA -0.836 60.490 61.300 0.045 0.000 1.113 238 I CB 1.847 39.921 38.000 0.124 0.000 1.289 238 I HN 0.570 nan 8.210 nan 0.000 0.436 239 N N 4.958 123.588 118.700 -0.118 0.000 2.442 239 N HA 0.085 4.825 4.740 0.000 0.000 0.265 239 N C 0.514 175.955 175.510 -0.115 0.000 1.138 239 N CA 0.098 53.083 53.050 -0.107 0.000 0.956 239 N CB 0.786 39.193 38.487 -0.134 0.000 1.067 239 N HN 0.505 nan 8.380 nan 0.000 0.474 240 N N 3.409 122.104 118.700 -0.009 0.000 2.381 240 N HA -0.101 4.639 4.740 0.000 0.000 0.182 240 N C 0.930 176.496 175.510 0.092 0.000 1.025 240 N CA 0.862 53.961 53.050 0.083 0.000 0.888 240 N CB 0.204 38.759 38.487 0.114 0.000 0.965 240 N HN 0.599 nan 8.380 nan 0.000 0.438 241 K N 0.331 120.747 120.400 0.027 0.000 2.211 241 K HA -0.110 4.210 4.320 0.000 0.000 0.203 241 K C 0.257 176.882 176.600 0.042 0.000 1.050 241 K CA 1.478 57.788 56.287 0.038 0.000 0.945 241 K CB 0.156 32.660 32.500 0.006 0.000 0.732 241 K HN 0.347 nan 8.250 nan 0.000 0.451 242 D N -3.324 117.049 120.400 -0.046 0.000 2.480 242 D HA 0.070 4.710 4.640 0.000 0.000 0.276 242 D C 0.791 176.855 176.300 -0.392 0.000 1.294 242 D CA 0.433 54.392 54.000 -0.069 0.000 0.829 242 D CB 0.097 40.855 40.800 -0.070 0.000 1.242 242 D HN 0.096 nan 8.370 nan 0.000 0.513 243 G N 0.420 108.714 108.800 -0.843 0.000 2.162 243 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 243 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 243 G C 0.309 174.628 174.900 -0.970 0.000 0.976 243 G CA 0.340 44.294 45.100 -1.911 0.000 0.655 243 G HN 0.446 nan 8.290 nan 0.000 0.533 244 S N -0.492 114.898 115.700 -0.517 0.000 2.562 244 S HA 0.416 4.886 4.470 0.000 0.000 0.281 244 S C 0.668 175.125 174.600 -0.237 0.000 1.333 244 S CA -0.204 57.813 58.200 -0.305 0.000 1.052 244 S CB 1.998 65.078 63.200 -0.199 0.000 0.884 244 S HN 0.630 nan 8.310 nan 0.000 0.506 245 V N 5.407 125.219 119.914 -0.169 0.000 2.353 245 V HA 0.119 4.239 4.120 0.000 0.000 0.264 245 V C 1.129 177.174 176.094 -0.083 0.000 1.049 245 V CA -0.047 62.190 62.300 -0.106 0.000 0.896 245 V CB 0.285 32.062 31.823 -0.077 0.000 1.025 245 V HN 0.828 nan 8.190 nan 0.000 0.475 246 L N 4.069 125.246 121.223 -0.077 0.000 2.217 246 L HA 0.288 4.628 4.340 0.000 0.000 0.211 246 L C 1.145 177.982 176.870 -0.055 0.000 1.107 246 L CA 1.148 55.939 54.840 -0.083 0.000 0.783 246 L CB -0.171 41.820 42.059 -0.114 0.000 0.919 246 L HN 0.803 nan 8.230 nan 0.000 0.442 247 G N -0.116 108.668 108.800 -0.026 0.000 2.387 247 G HA2 0.513 4.473 3.960 0.000 0.000 0.294 247 G HA3 0.513 4.473 3.960 0.000 0.000 0.294 247 G C -1.689 173.224 174.900 0.021 0.000 1.509 247 G CA -0.858 44.239 45.100 -0.006 0.000 0.806 247 G HN 0.104 nan 8.290 nan 0.000 0.546 248 R N -0.537 119.979 120.500 0.027 0.000 2.707 248 R HA 0.891 5.231 4.340 0.000 0.000 0.272 248 R C -0.288 176.044 176.300 0.053 0.000 1.011 248 R CA -0.650 55.480 56.100 0.050 0.000 0.893 248 R CB 1.961 32.289 30.300 0.046 0.000 1.233 248 R HN 1.833 nan 8.270 nan 0.000 0.464 249 G N 0.923 109.769 108.800 0.078 0.000 2.495 249 G HA2 0.481 4.441 3.960 0.000 0.000 0.294 249 G HA3 0.481 4.441 3.960 0.000 0.000 0.294 249 G C -1.731 173.240 174.900 0.118 0.000 1.397 249 G CA -0.725 44.406 45.100 0.051 0.000 0.790 249 G HN 0.909 nan 8.290 nan 0.000 0.486 250 H N -0.837 118.249 119.070 0.027 0.000 2.977 250 H HA 0.527 5.083 4.556 -0.000 0.000 0.350 250 H C -0.664 174.684 175.328 0.033 0.000 1.238 250 H CA -0.960 55.100 56.048 0.021 0.000 1.124 250 H CB 1.210 30.973 29.762 0.001 0.000 1.866 250 H HN 0.525 nan 8.280 nan 0.000 0.550 251 N N 0.740 119.517 118.700 0.130 0.000 2.357 251 N HA -0.069 4.671 4.740 0.000 0.000 0.257 251 N C 0.139 175.695 175.510 0.077 0.000 1.250 251 N CA 0.212 53.313 53.050 0.085 0.000 0.862 251 N CB 0.402 38.933 38.487 0.074 0.000 1.066 251 N HN 0.502 nan 8.380 nan 0.000 0.468 252 M N 3.404 123.023 119.600 0.032 0.000 2.596 252 M HA 0.078 4.558 4.480 0.000 0.000 0.364 252 M C 1.503 177.818 176.300 0.026 0.000 1.158 252 M CA -0.202 55.111 55.300 0.023 0.000 0.940 252 M CB -0.512 32.062 32.600 -0.043 0.000 1.388 252 M HN 0.625 nan 8.290 nan 0.000 0.522 253 R N 0.621 121.125 120.500 0.006 0.000 2.094 253 R HA -0.161 4.179 4.340 0.000 0.000 0.239 253 R C 1.351 177.511 176.300 -0.234 0.000 1.137 253 R CA 2.193 58.200 56.100 -0.155 0.000 0.943 253 R CB -0.103 30.023 30.300 -0.290 0.000 0.850 253 R HN 0.179 nan 8.270 nan 0.000 0.433 254 F N 0.429 120.421 119.950 0.071 0.000 2.293 254 F HA 0.010 4.537 4.527 -0.000 0.000 0.297 254 F C 2.500 178.330 175.800 0.049 0.000 1.089 254 F CA 0.774 58.813 58.000 0.065 0.000 1.377 254 F CB -0.196 38.853 39.000 0.082 0.000 1.051 254 F HN 0.070 nan 8.300 nan 0.000 0.511 255 Q N 0.424 120.347 119.800 0.205 0.000 2.119 255 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 255 Q C 1.232 177.275 176.000 0.071 0.000 0.972 255 Q CA 1.376 57.256 55.803 0.128 0.000 0.847 255 Q CB -0.103 28.704 28.738 0.115 0.000 0.903 255 Q HN 0.299 nan 8.270 nan 0.000 0.433 256 K N -1.353 119.071 120.400 0.040 0.000 2.469 256 K HA 0.295 4.615 4.320 0.000 0.000 0.204 256 K C 0.087 176.685 176.600 -0.004 0.000 1.047 256 K CA 0.329 56.624 56.287 0.014 0.000 1.072 256 K CB 1.319 33.819 32.500 -0.001 0.000 0.863 256 K HN 0.200 nan 8.250 nan 0.000 0.530 257 G N 2.452 111.243 108.800 -0.015 0.000 2.323 257 G HA2 -0.278 3.682 3.960 0.000 0.000 0.292 257 G HA3 -0.278 3.682 3.960 0.000 0.000 0.292 257 G C -0.183 174.681 174.900 -0.060 0.000 1.040 257 G CA 0.744 45.816 45.100 -0.046 0.000 0.942 257 G HN 0.296 nan 8.290 nan 0.000 0.506 258 S N -0.671 114.988 115.700 -0.068 0.000 2.480 258 S HA 0.723 5.193 4.470 0.000 0.000 0.286 258 S C 1.251 175.808 174.600 -0.071 0.000 1.180 258 S CA 0.563 58.729 58.200 -0.057 0.000 1.075 258 S CB 1.366 64.544 63.200 -0.036 0.000 0.996 258 S HN 1.483 nan 8.310 nan 0.000 0.487 259 A N 3.373 126.154 122.820 -0.066 0.000 2.238 259 A HA 0.176 4.496 4.320 0.000 0.000 0.210 259 A C 1.756 179.284 177.584 -0.095 0.000 1.179 259 A CA 0.940 52.934 52.037 -0.072 0.000 0.827 259 A CB -0.379 18.581 19.000 -0.067 0.000 0.856 259 A HN 0.946 nan 8.150 nan 0.000 0.488 260 T N -3.707 110.792 114.554 -0.090 0.000 2.959 260 T HA 0.306 4.656 4.350 0.000 0.000 0.254 260 T C 0.619 175.258 174.700 -0.103 0.000 1.003 260 T CA -0.124 61.893 62.100 -0.138 0.000 0.950 260 T CB -0.398 68.410 68.868 -0.100 0.000 1.090 260 T HN 0.118 nan 8.240 nan 0.000 0.503 261 L N 2.988 124.195 121.223 -0.026 0.000 2.511 261 L HA 0.285 4.625 4.340 0.000 0.000 0.239 261 L C 0.595 177.535 176.870 0.116 0.000 1.400 261 L CA -0.327 54.525 54.840 0.020 0.000 1.226 261 L CB -0.874 41.184 42.059 -0.002 0.000 1.475 261 L HN 0.398 nan 8.230 nan 0.000 0.428 262 H N -0.324 118.742 119.070 -0.006 0.000 2.730 262 H HA 0.003 4.559 4.556 -0.000 0.000 0.376 262 H C 1.302 176.644 175.328 0.022 0.000 1.299 262 H CA -0.078 55.977 56.048 0.011 0.000 1.447 262 H CB 1.194 30.967 29.762 0.018 0.000 1.493 262 H HN 0.489 nan 8.280 nan 0.000 0.619 263 G N 1.057 109.940 108.800 0.139 0.000 2.469 263 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 263 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 263 G C 1.292 176.256 174.900 0.106 0.000 1.150 263 G CA 1.187 46.349 45.100 0.102 0.000 0.763 263 G HN 0.603 nan 8.290 nan 0.000 0.561 264 E N 0.176 120.453 120.200 0.128 0.000 2.072 264 E HA -0.038 4.312 4.350 0.000 0.000 0.191 264 E C 2.564 179.222 176.600 0.096 0.000 0.985 264 E CA 0.562 57.030 56.400 0.113 0.000 0.801 264 E CB -0.127 29.645 29.700 0.120 0.000 0.750 264 E HN 0.340 nan 8.360 nan 0.000 0.452 265 I N 0.500 121.128 120.570 0.097 0.000 2.252 265 I HA -0.209 3.961 4.170 0.000 0.000 0.245 265 I C 2.368 178.516 176.117 0.051 0.000 1.102 265 I CA 1.195 62.535 61.300 0.066 0.000 1.385 265 I CB -1.299 36.721 38.000 0.033 0.000 1.064 265 I HN 0.106 nan 8.210 nan 0.000 0.414 266 S N 0.273 115.998 115.700 0.042 0.000 2.368 266 S HA -0.176 4.294 4.470 0.000 0.000 0.225 266 S C 2.101 176.708 174.600 0.012 0.000 1.030 266 S CA 2.186 60.388 58.200 0.004 0.000 0.999 266 S CB -0.226 62.951 63.200 -0.040 0.000 0.844 266 S HN 0.478 nan 8.310 nan 0.000 0.459 267 T N 2.867 117.444 114.554 0.039 0.000 2.684 267 T HA -0.021 4.329 4.350 0.000 0.000 0.267 267 T C 1.732 176.461 174.700 0.049 0.000 1.036 267 T CA 1.610 63.739 62.100 0.049 0.000 1.148 267 T CB -0.456 68.458 68.868 0.077 0.000 0.863 267 T HN 0.340 nan 8.240 nan 0.000 0.436 268 L N 0.569 121.830 121.223 0.063 0.000 2.083 268 L HA -0.100 4.240 4.340 0.000 0.000 0.209 268 L C 2.769 179.674 176.870 0.058 0.000 1.083 268 L CA 1.301 56.184 54.840 0.072 0.000 0.752 268 L CB -0.498 41.615 42.059 0.092 0.000 0.899 268 L HN 0.244 nan 8.230 nan 0.000 0.433 269 E N 0.751 120.980 120.200 0.048 0.000 2.077 269 E HA -0.204 4.146 4.350 0.000 0.000 0.193 269 E C 1.812 178.423 176.600 0.018 0.000 0.989 269 E CA 1.273 57.694 56.400 0.036 0.000 0.800 269 E CB -0.010 29.703 29.700 0.021 0.000 0.746 269 E HN 0.331 nan 8.360 nan 0.000 0.452 270 N N -0.650 118.056 118.700 0.009 0.000 2.520 270 N HA -0.096 4.644 4.740 0.000 0.000 0.185 270 N C 1.082 176.589 175.510 -0.005 0.000 1.068 270 N CA 0.814 53.863 53.050 -0.001 0.000 0.911 270 N CB -0.359 38.125 38.487 -0.004 0.000 0.961 270 N HN 0.273 nan 8.380 nan 0.000 0.446 271 C N -0.215 119.082 119.300 -0.004 0.000 2.514 271 C HA 0.338 4.798 4.460 0.000 0.000 0.271 271 C C 1.511 176.478 174.990 -0.039 0.000 1.399 271 C CA 0.357 59.356 59.018 -0.032 0.000 1.765 271 C CB -1.401 26.310 27.740 -0.048 0.000 1.893 271 C HN 0.600 nan 8.230 nan 0.000 0.531 272 G N 0.414 109.208 108.800 -0.011 0.000 2.782 272 G HA2 -0.181 3.779 3.960 0.000 0.000 0.228 272 G HA3 -0.181 3.779 3.960 0.000 0.000 0.228 272 G C -0.565 174.337 174.900 0.004 0.000 1.372 272 G CA -0.843 44.255 45.100 -0.004 0.000 0.862 272 G HN 0.520 nan 8.290 nan 0.000 0.547 273 R N -0.773 119.737 120.500 0.016 0.000 2.537 273 R HA 0.496 4.836 4.340 0.000 0.000 0.280 273 R C 0.273 176.568 176.300 -0.008 0.000 1.058 273 R CA 0.248 56.370 56.100 0.038 0.000 1.057 273 R CB 0.162 30.487 30.300 0.041 0.000 0.973 273 R HN 0.452 nan 8.270 nan 0.000 0.438 274 L N 1.682 122.904 121.223 -0.001 0.000 2.393 274 L HA 0.326 4.666 4.340 0.000 0.000 0.260 274 L C -0.167 176.695 176.870 -0.013 0.000 1.002 274 L CA -1.221 53.551 54.840 -0.113 0.000 0.818 274 L CB 2.163 43.959 42.059 -0.438 0.000 1.369 274 L HN 0.438 nan 8.230 nan 0.000 0.412 275 E N 0.974 121.148 120.200 -0.043 0.000 2.413 275 E HA 0.020 4.370 4.350 0.000 0.000 0.263 275 E C 0.926 177.574 176.600 0.080 0.000 1.015 275 E CA 0.491 56.906 56.400 0.024 0.000 0.916 275 E CB 1.255 30.953 29.700 -0.004 0.000 0.947 275 E HN 0.813 nan 8.360 nan 0.000 0.440 276 G N 3.905 112.812 108.800 0.179 0.000 2.469 276 G HA2 -0.363 3.597 3.960 0.000 0.000 0.220 276 G HA3 -0.363 3.597 3.960 0.000 0.000 0.220 276 G C 1.342 176.385 174.900 0.239 0.000 1.136 276 G CA 1.465 46.742 45.100 0.295 0.000 0.759 276 G HN 0.596 nan 8.290 nan 0.000 0.562 277 K N 0.250 120.718 120.400 0.113 0.000 2.147 277 K HA 0.008 4.328 4.320 0.000 0.000 0.205 277 K C 2.183 178.804 176.600 0.035 0.000 1.049 277 K CA 1.339 57.669 56.287 0.072 0.000 0.936 277 K CB -0.529 31.992 32.500 0.035 0.000 0.722 277 K HN 0.191 nan 8.250 nan 0.000 0.446 278 V N 1.279 121.164 119.914 -0.049 0.000 2.287 278 V HA -0.277 3.843 4.120 0.000 0.000 0.248 278 V C 2.031 178.041 176.094 -0.141 0.000 1.053 278 V CA 1.814 64.017 62.300 -0.162 0.000 1.027 278 V CB -0.845 30.777 31.823 -0.334 0.000 0.646 278 V HN 0.277 nan 8.190 nan 0.000 0.447 279 Y N 0.512 120.790 120.300 -0.037 0.000 2.333 279 Y HA -0.133 4.417 4.550 0.000 0.000 0.290 279 Y C 2.361 178.272 175.900 0.018 0.000 1.144 279 Y CA 0.880 58.962 58.100 -0.030 0.000 1.228 279 Y CB -0.443 37.999 38.460 -0.030 0.000 0.985 279 Y HN 0.153 nan 8.280 nan 0.000 0.542 280 K N -0.222 120.286 120.400 0.181 0.000 2.442 280 K HA -0.135 4.185 4.320 0.000 0.000 0.198 280 K C 0.086 176.731 176.600 0.075 0.000 1.044 280 K CA 0.997 57.355 56.287 0.120 0.000 0.948 280 K CB -0.095 32.460 32.500 0.092 0.000 0.762 280 K HN 0.256 nan 8.250 nan 0.000 0.472 281 D N 0.897 121.331 120.400 0.057 0.000 2.945 281 D HA 0.051 4.691 4.640 0.000 0.000 0.369 281 D C -0.828 175.493 176.300 0.034 0.000 1.294 281 D CA -0.092 53.934 54.000 0.042 0.000 0.778 281 D CB 0.396 41.213 40.800 0.028 0.000 1.188 281 D HN 0.113 nan 8.370 nan 0.000 0.479 282 T N -3.116 111.467 114.554 0.049 0.000 2.888 282 T HA 0.753 5.103 4.350 0.000 0.000 0.288 282 T C -0.158 174.563 174.700 0.034 0.000 1.063 282 T CA -0.604 61.519 62.100 0.038 0.000 1.010 282 T CB 2.172 71.062 68.868 0.036 0.000 1.214 282 T HN -0.148 nan 8.240 nan 0.000 0.533 283 T N 2.438 116.996 114.554 0.006 0.000 2.841 283 T HA 0.511 4.861 4.350 0.000 0.000 0.285 283 T C -1.149 173.425 174.700 -0.211 0.000 0.991 283 T CA -0.753 61.264 62.100 -0.139 0.000 0.966 283 T CB 1.244 69.964 68.868 -0.247 0.000 0.962 283 T HN 0.677 nan 8.240 nan 0.000 0.438 284 L N 4.875 125.971 121.223 -0.212 0.000 2.264 284 L HA 0.531 4.871 4.340 0.000 0.000 0.289 284 L C -1.443 175.280 176.870 -0.245 0.000 1.044 284 L CA -0.535 54.239 54.840 -0.111 0.000 0.807 284 L CB 0.207 42.258 42.059 -0.014 0.000 1.192 284 L HN 0.684 nan 8.230 nan 0.000 0.425 285 Y N 3.266 123.608 120.300 0.069 0.000 2.330 285 Y HA 0.498 5.048 4.550 -0.000 0.000 0.336 285 Y C 0.697 176.641 175.900 0.073 0.000 1.036 285 Y CA -0.282 57.861 58.100 0.072 0.000 1.125 285 Y CB 1.890 40.393 38.460 0.072 0.000 1.194 285 Y HN 0.587 nan 8.280 nan 0.000 0.469 286 T N 0.211 114.883 114.554 0.196 0.000 2.933 286 T HA 0.211 4.561 4.350 0.000 0.000 0.305 286 T C 0.762 175.546 174.700 0.141 0.000 1.092 286 T CA -0.232 61.959 62.100 0.151 0.000 1.008 286 T CB 0.981 69.922 68.868 0.121 0.000 1.102 286 T HN 0.769 nan 8.240 nan 0.000 0.469 287 T N 2.435 117.061 114.554 0.120 0.000 3.035 287 T HA 0.196 4.546 4.350 0.000 0.000 0.268 287 T C 0.502 175.250 174.700 0.080 0.000 1.109 287 T CA 0.402 62.562 62.100 0.100 0.000 1.119 287 T CB -0.123 68.799 68.868 0.090 0.000 0.900 287 T HN 0.333 nan 8.240 nan 0.000 0.503 288 L N 0.695 121.974 121.223 0.095 0.000 2.422 288 L HA 0.626 4.966 4.340 0.000 0.000 0.264 288 L C -0.193 176.791 176.870 0.190 0.000 0.984 288 L CA -0.776 54.140 54.840 0.126 0.000 0.819 288 L CB 2.260 44.379 42.059 0.099 0.000 1.330 288 L HN 0.047 nan 8.230 nan 0.000 0.410 289 S N 5.518 121.350 115.700 0.220 0.000 2.575 289 S HA 0.197 4.667 4.470 0.000 0.000 0.295 289 S C -2.244 172.554 174.600 0.330 0.000 1.267 289 S CA -0.698 57.627 58.200 0.209 0.000 1.074 289 S CB 0.041 63.321 63.200 0.133 0.000 0.829 289 S HN 0.486 nan 8.310 nan 0.000 0.497 290 P HA 0.104 nan 4.420 nan 0.000 0.268 290 P C 0.574 178.090 177.300 0.359 0.000 1.205 290 P CA -0.489 62.777 63.100 0.277 0.000 0.771 290 P CB -0.075 31.724 31.700 0.165 0.000 0.858 291 C N 2.201 121.759 119.300 0.430 0.000 2.641 291 C HA 0.242 4.702 4.460 0.000 0.000 0.318 291 C C 1.877 177.005 174.990 0.230 0.000 1.490 291 C CA -0.338 58.939 59.018 0.432 0.000 2.260 291 C CB -0.636 27.351 27.740 0.412 0.000 2.103 291 C HN 0.549 nan 8.230 nan 0.000 0.641 292 D N -0.358 120.141 120.400 0.165 0.000 2.178 292 D HA -0.163 4.477 4.640 0.000 0.000 0.201 292 D C 1.890 178.229 176.300 0.065 0.000 0.980 292 D CA 1.833 55.883 54.000 0.083 0.000 0.842 292 D CB -0.254 40.562 40.800 0.027 0.000 0.948 292 D HN 0.756 nan 8.370 nan 0.000 0.472 293 M N 0.171 119.806 119.600 0.059 0.000 2.123 293 M HA -0.137 4.343 4.480 0.000 0.000 0.263 293 M C 2.167 178.484 176.300 0.029 0.000 1.069 293 M CA 1.367 56.672 55.300 0.008 0.000 1.133 293 M CB 0.001 32.560 32.600 -0.068 0.000 1.356 293 M HN -0.004 nan 8.290 nan 0.000 0.415 294 C N 0.387 119.736 119.300 0.081 0.000 2.435 294 C HA -0.083 4.377 4.460 0.000 0.000 0.279 294 C C 2.623 177.652 174.990 0.064 0.000 1.321 294 C CA 1.407 60.479 59.018 0.090 0.000 1.752 294 C CB -1.330 26.505 27.740 0.158 0.000 1.959 294 C HN 0.622 nan 8.230 nan 0.000 0.500 295 T N 0.635 115.236 114.554 0.078 0.000 2.746 295 T HA -0.057 4.293 4.350 0.000 0.000 0.267 295 T C 2.025 176.738 174.700 0.023 0.000 1.039 295 T CA 1.821 63.952 62.100 0.052 0.000 1.142 295 T CB -0.550 68.387 68.868 0.115 0.000 0.866 295 T HN 0.683 nan 8.240 nan 0.000 0.444 296 G N 0.956 109.785 108.800 0.048 0.000 2.422 296 G HA2 -0.054 3.906 3.960 0.000 0.000 0.218 296 G HA3 -0.054 3.906 3.960 0.000 0.000 0.218 296 G C 1.795 176.679 174.900 -0.027 0.000 1.146 296 G CA 0.925 46.043 45.100 0.029 0.000 0.769 296 G HN 0.573 nan 8.290 nan 0.000 0.547 297 A N 0.803 123.610 122.820 -0.022 0.000 1.902 297 A HA 0.059 4.379 4.320 0.000 0.000 0.217 297 A C 2.387 179.966 177.584 -0.009 0.000 1.181 297 A CA 1.250 53.274 52.037 -0.022 0.000 0.623 297 A CB -0.346 18.675 19.000 0.035 0.000 0.818 297 A HN 0.369 nan 8.150 nan 0.000 0.443 298 I N -0.316 120.233 120.570 -0.035 0.000 2.226 298 I HA -0.267 3.903 4.170 0.000 0.000 0.245 298 I C 2.298 178.325 176.117 -0.151 0.000 1.100 298 I CA 1.315 62.561 61.300 -0.089 0.000 1.374 298 I CB -0.305 37.584 38.000 -0.186 0.000 1.057 298 I HN 0.316 nan 8.210 nan 0.000 0.413 299 I N -0.232 120.220 120.570 -0.195 0.000 2.202 299 I HA -0.308 3.862 4.170 0.000 0.000 0.242 299 I C 2.653 178.783 176.117 0.021 0.000 1.091 299 I CA 1.142 62.405 61.300 -0.061 0.000 1.368 299 I CB -0.373 37.607 38.000 -0.032 0.000 1.058 299 I HN 0.317 nan 8.210 nan 0.000 0.410 300 M N 0.401 119.957 119.600 -0.072 0.000 2.080 300 M HA -0.275 4.205 4.480 0.000 0.000 0.260 300 M C 2.221 178.401 176.300 -0.201 0.000 1.068 300 M CA 2.269 57.468 55.300 -0.169 0.000 1.109 300 M CB -0.628 31.791 32.600 -0.303 0.000 1.342 300 M HN 0.174 nan 8.290 nan 0.000 0.405 301 Y N 0.351 120.556 120.300 -0.157 0.000 2.583 301 Y HA 0.179 4.729 4.550 0.000 0.000 0.293 301 Y C 1.630 177.486 175.900 -0.075 0.000 1.157 301 Y CA 0.756 58.694 58.100 -0.270 0.000 1.315 301 Y CB -0.698 37.371 38.460 -0.652 0.000 1.021 301 Y HN 0.578 nan 8.280 nan 0.000 0.536 302 G N 0.886 109.788 108.800 0.170 0.000 2.176 302 G HA2 -0.311 3.649 3.960 0.000 0.000 0.252 302 G HA3 -0.311 3.649 3.960 0.000 0.000 0.252 302 G C 0.101 175.148 174.900 0.245 0.000 1.024 302 G CA 0.066 45.296 45.100 0.216 0.000 0.755 302 G HN 0.336 nan 8.290 nan 0.000 0.507 303 I N 1.711 122.433 120.570 0.252 0.000 2.578 303 I HA 0.072 4.242 4.170 0.000 0.000 0.286 303 I C 0.164 176.445 176.117 0.272 0.000 1.126 303 I CA -1.390 60.034 61.300 0.206 0.000 1.380 303 I CB 0.919 39.002 38.000 0.138 0.000 1.408 303 I HN 0.032 nan 8.210 nan 0.000 0.532 304 P HA -0.142 nan 4.420 nan 0.000 0.222 304 P C 0.389 177.769 177.300 0.132 0.000 1.147 304 P CA 1.162 64.336 63.100 0.124 0.000 0.790 304 P CB 0.366 32.093 31.700 0.045 0.000 0.780 305 R N -1.188 119.369 120.500 0.093 0.000 2.621 305 R HA 0.542 4.882 4.340 0.000 0.000 0.284 305 R C -1.912 174.363 176.300 -0.042 0.000 0.998 305 R CA -0.613 55.504 56.100 0.028 0.000 0.895 305 R CB 1.806 32.103 30.300 -0.005 0.000 1.195 305 R HN -0.057 nan 8.270 nan 0.000 0.450 306 C N 4.973 124.243 119.300 -0.050 0.000 2.381 306 C HA 0.610 5.070 4.460 0.000 0.000 0.328 306 C C -1.012 173.923 174.990 -0.092 0.000 1.190 306 C CA -0.366 58.597 59.018 -0.092 0.000 1.369 306 C CB 0.825 28.541 27.740 -0.040 0.000 2.029 306 C HN 0.583 nan 8.230 nan 0.000 0.448 307 V N 8.046 127.855 119.914 -0.174 0.000 2.370 307 V HA 0.469 4.589 4.120 0.000 0.000 0.283 307 V C 0.071 176.195 176.094 0.050 0.000 1.023 307 V CA -0.154 62.116 62.300 -0.051 0.000 0.857 307 V CB 1.293 33.096 31.823 -0.033 0.000 0.985 307 V HN 0.754 nan 8.190 nan 0.000 0.443 308 I N 3.489 124.101 120.570 0.070 0.000 2.377 308 I HA 0.408 4.578 4.170 0.000 0.000 0.293 308 I C 1.588 177.759 176.117 0.090 0.000 0.987 308 I CA -0.193 61.159 61.300 0.086 0.000 1.185 308 I CB 1.857 39.901 38.000 0.073 0.000 1.341 308 I HN 0.681 nan 8.210 nan 0.000 0.455 309 G N 5.057 113.914 108.800 0.095 0.000 2.433 309 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 309 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 309 G C 0.205 175.131 174.900 0.044 0.000 1.186 309 G CA 0.944 46.085 45.100 0.068 0.000 0.779 309 G HN 0.765 nan 8.290 nan 0.000 0.543 310 E N -1.806 118.425 120.200 0.052 0.000 2.401 310 E HA 0.399 4.749 4.350 0.000 0.000 0.280 310 E C -1.044 175.594 176.600 0.063 0.000 1.039 310 E CA -0.878 55.546 56.400 0.041 0.000 0.814 310 E CB 0.575 30.286 29.700 0.019 0.000 1.275 310 E HN 0.108 nan 8.360 nan 0.000 0.448 311 N N 0.546 119.277 118.700 0.051 0.000 2.377 311 N HA 0.143 4.883 4.740 0.000 0.000 0.259 311 N C -0.206 175.331 175.510 0.045 0.000 1.332 311 N CA -0.218 52.866 53.050 0.057 0.000 0.877 311 N CB 0.573 39.079 38.487 0.032 0.000 1.299 311 N HN 0.250 nan 8.380 nan 0.000 0.501 312 V N 0.610 120.549 119.914 0.043 0.000 2.446 312 V HA -0.008 4.112 4.120 0.000 0.000 0.244 312 V C 1.474 177.602 176.094 0.056 0.000 1.039 312 V CA 1.484 63.805 62.300 0.035 0.000 1.045 312 V CB -0.624 31.209 31.823 0.017 0.000 0.681 312 V HN 0.340 nan 8.190 nan 0.000 0.459 313 N N -1.196 117.540 118.700 0.060 0.000 2.409 313 N HA 0.115 4.855 4.740 0.000 0.000 0.179 313 N C -0.122 175.531 175.510 0.239 0.000 1.032 313 N CA 0.541 53.630 53.050 0.065 0.000 0.898 313 N CB 0.385 38.836 38.487 -0.060 0.000 0.971 313 N HN 0.491 nan 8.380 nan 0.000 0.441 314 F N 0.033 120.035 119.950 0.086 0.000 2.688 314 F HA 0.387 4.914 4.527 0.000 0.000 0.308 314 F C -1.887 174.004 175.800 0.151 0.000 1.117 314 F CA -1.010 57.112 58.000 0.204 0.000 0.976 314 F CB 1.379 40.599 39.000 0.368 0.000 1.291 314 F HN -0.403 nan 8.300 nan 0.000 0.439 315 K N 4.044 123.957 120.400 -0.813 0.000 2.587 315 K HA 0.484 4.804 4.320 0.000 0.000 0.256 315 K C -1.642 174.521 176.600 -0.730 0.000 0.974 315 K CA -0.370 55.565 56.287 -0.588 0.000 0.855 315 K CB 1.698 34.073 32.500 -0.209 0.000 1.292 315 K HN 0.830 nan 8.250 nan 0.000 0.444 316 S N 2.395 117.759 115.700 -0.560 0.000 2.768 316 S HA 0.390 4.860 4.470 0.000 0.000 0.300 316 S C 0.716 175.249 174.600 -0.112 0.000 1.122 316 S CA -0.721 57.304 58.200 -0.291 0.000 0.995 316 S CB 1.398 64.547 63.200 -0.084 0.000 1.195 316 S HN 0.663 nan 8.310 nan 0.000 0.547 317 K N -0.074 120.295 120.400 -0.052 0.000 2.439 317 K HA 0.055 4.375 4.320 0.000 0.000 0.197 317 K C 1.976 178.600 176.600 0.040 0.000 1.041 317 K CA 0.760 57.037 56.287 -0.017 0.000 0.970 317 K CB -0.737 31.739 32.500 -0.040 0.000 0.773 317 K HN 0.763 nan 8.250 nan 0.000 0.479 318 G N 1.423 110.255 108.800 0.053 0.000 2.422 318 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 318 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 318 G C 1.284 176.256 174.900 0.119 0.000 1.146 318 G CA 0.571 45.745 45.100 0.124 0.000 0.769 318 G HN 0.356 nan 8.290 nan 0.000 0.547 319 E N 0.012 120.253 120.200 0.067 0.000 2.058 319 E HA -0.169 4.181 4.350 0.000 0.000 0.194 319 E C 2.412 179.050 176.600 0.065 0.000 0.997 319 E CA 0.995 57.428 56.400 0.054 0.000 0.801 319 E CB 0.040 29.756 29.700 0.028 0.000 0.746 319 E HN 0.143 nan 8.360 nan 0.000 0.450 320 K N -0.083 120.361 120.400 0.074 0.000 2.062 320 K HA -0.142 4.178 4.320 0.000 0.000 0.205 320 K C 2.055 178.732 176.600 0.129 0.000 1.051 320 K CA 0.809 57.145 56.287 0.082 0.000 0.941 320 K CB -0.660 31.883 32.500 0.071 0.000 0.719 320 K HN 0.256 nan 8.250 nan 0.000 0.440 321 Y N 2.124 122.433 120.300 0.015 0.000 2.207 321 Y HA -0.172 4.378 4.550 -0.000 0.000 0.287 321 Y C 2.021 177.948 175.900 0.044 0.000 1.156 321 Y CA 1.095 59.209 58.100 0.023 0.000 1.182 321 Y CB -0.435 38.034 38.460 0.014 0.000 0.979 321 Y HN -0.060 nan 8.280 nan 0.000 0.521 322 L N -0.362 120.880 121.223 0.031 0.000 2.042 322 L HA -0.319 4.021 4.340 0.000 0.000 0.210 322 L C 2.462 179.353 176.870 0.036 0.000 1.076 322 L CA 1.958 56.783 54.840 -0.025 0.000 0.749 322 L CB -0.570 41.483 42.059 -0.010 0.000 0.893 322 L HN 0.292 nan 8.230 nan 0.000 0.432 323 Q N -1.157 118.661 119.800 0.030 0.000 2.123 323 Q HA -0.145 4.195 4.340 0.000 0.000 0.199 323 Q C 2.114 178.106 176.000 -0.012 0.000 0.966 323 Q CA 1.767 57.584 55.803 0.023 0.000 0.845 323 Q CB -0.206 28.549 28.738 0.028 0.000 0.907 323 Q HN 0.458 nan 8.270 nan 0.000 0.439 324 T N 0.758 115.293 114.554 -0.031 0.000 2.788 324 T HA -0.065 4.285 4.350 0.000 0.000 0.268 324 T C 1.483 176.112 174.700 -0.119 0.000 1.044 324 T CA 0.852 62.923 62.100 -0.047 0.000 1.139 324 T CB 0.025 68.900 68.868 0.011 0.000 0.867 324 T HN 0.102 nan 8.240 nan 0.000 0.454 325 R N 0.408 120.784 120.500 -0.205 0.000 2.320 325 R HA 0.252 4.592 4.340 0.000 0.000 0.211 325 R C 1.755 177.979 176.300 -0.126 0.000 0.931 325 R CA 0.533 56.521 56.100 -0.188 0.000 1.071 325 R CB -0.384 29.755 30.300 -0.268 0.000 1.025 325 R HN 0.560 nan 8.270 nan 0.000 0.495 326 G N 0.541 109.280 108.800 -0.101 0.000 2.195 326 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 326 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 326 G C 0.132 174.926 174.900 -0.177 0.000 0.984 326 G CA -0.136 44.877 45.100 -0.144 0.000 0.633 326 G HN 0.437 nan 8.290 nan 0.000 0.525 327 H N 1.008 120.042 119.070 -0.061 0.000 2.707 327 H HA 0.343 4.899 4.556 -0.000 0.000 0.359 327 H C 0.437 175.749 175.328 -0.027 0.000 1.113 327 H CA 0.461 56.486 56.048 -0.039 0.000 1.422 327 H CB 1.097 30.835 29.762 -0.041 0.000 1.443 327 H HN 0.513 nan 8.280 nan 0.000 0.591 328 E N 2.204 122.458 120.200 0.089 0.000 2.229 328 E HA 0.286 4.636 4.350 0.000 0.000 0.283 328 E C -1.195 175.435 176.600 0.051 0.000 1.030 328 E CA -0.576 55.853 56.400 0.049 0.000 0.836 328 E CB 0.646 30.364 29.700 0.029 0.000 1.068 328 E HN 0.207 nan 8.360 nan 0.000 0.401 329 V N 5.138 125.075 119.914 0.039 0.000 2.540 329 V HA 0.361 4.481 4.120 0.000 0.000 0.302 329 V C -0.548 175.562 176.094 0.026 0.000 1.035 329 V CA -0.818 61.501 62.300 0.031 0.000 0.873 329 V CB 1.814 33.658 31.823 0.035 0.000 0.992 329 V HN 0.510 nan 8.190 nan 0.000 0.428 330 V N 5.200 125.128 119.914 0.024 0.000 2.483 330 V HA 0.476 4.596 4.120 0.000 0.000 0.297 330 V C -0.422 175.696 176.094 0.040 0.000 1.027 330 V CA -0.631 61.688 62.300 0.032 0.000 0.855 330 V CB 2.096 33.942 31.823 0.038 0.000 0.995 330 V HN 0.590 nan 8.190 nan 0.000 0.424 331 V N 5.771 125.708 119.914 0.038 0.000 2.328 331 V HA 0.204 4.324 4.120 0.000 0.000 0.278 331 V C 0.879 176.996 176.094 0.037 0.000 1.021 331 V CA -0.077 62.247 62.300 0.040 0.000 0.838 331 V CB 1.613 33.456 31.823 0.033 0.000 0.999 331 V HN 0.820 nan 8.190 nan 0.000 0.447 332 V N 0.646 120.586 119.914 0.044 0.000 3.406 332 V HA 0.153 4.273 4.120 0.000 0.000 0.263 332 V C 0.930 177.033 176.094 0.016 0.000 1.172 332 V CA 0.805 63.125 62.300 0.034 0.000 1.140 332 V CB -0.764 31.087 31.823 0.047 0.000 0.784 332 V HN 0.954 nan 8.190 nan 0.000 0.467 333 D N 1.382 121.791 120.400 0.014 0.000 2.705 333 D HA -0.203 4.437 4.640 0.000 0.000 0.240 333 D C -0.129 176.160 176.300 -0.018 0.000 1.137 333 D CA 1.017 55.017 54.000 0.001 0.000 0.677 333 D CB -1.653 39.146 40.800 -0.001 0.000 1.049 333 D HN 0.786 nan 8.370 nan 0.000 0.427 334 D N 0.822 121.207 120.400 -0.025 0.000 2.358 334 D HA -0.022 4.618 4.640 0.000 0.000 0.258 334 D C 1.238 177.484 176.300 -0.090 0.000 1.223 334 D CA -0.094 53.866 54.000 -0.065 0.000 0.886 334 D CB 0.792 41.548 40.800 -0.073 0.000 1.120 334 D HN 0.232 nan 8.370 nan 0.000 0.482 335 E N 3.873 124.013 120.200 -0.100 0.000 2.153 335 E HA -0.163 4.187 4.350 0.000 0.000 0.194 335 E C 1.841 178.357 176.600 -0.139 0.000 0.988 335 E CA 0.760 57.101 56.400 -0.097 0.000 0.811 335 E CB 0.114 29.765 29.700 -0.081 0.000 0.746 335 E HN 0.591 nan 8.360 nan 0.000 0.466 336 R N 0.064 120.416 120.500 -0.245 0.000 2.073 336 R HA -0.076 4.264 4.340 0.000 0.000 0.234 336 R C 2.644 178.805 176.300 -0.232 0.000 1.134 336 R CA 1.609 57.478 56.100 -0.386 0.000 0.952 336 R CB -0.618 29.099 30.300 -0.971 0.000 0.850 336 R HN 0.174 nan 8.270 nan 0.000 0.433 337 C N 1.143 120.327 119.300 -0.193 0.000 2.432 337 C HA -0.052 4.408 4.460 0.000 0.000 0.277 337 C C 2.449 177.417 174.990 -0.038 0.000 1.249 337 C CA 0.556 59.564 59.018 -0.016 0.000 1.725 337 C CB -0.593 27.149 27.740 0.003 0.000 2.028 337 C HN 0.451 nan 8.230 nan 0.000 0.477 338 K N 1.150 121.516 120.400 -0.056 0.000 2.032 338 K HA -0.227 4.093 4.320 0.000 0.000 0.209 338 K C 2.124 178.686 176.600 -0.063 0.000 1.048 338 K CA 1.448 57.703 56.287 -0.053 0.000 0.927 338 K CB -0.391 32.083 32.500 -0.044 0.000 0.712 338 K HN 0.530 nan 8.250 nan 0.000 0.441 339 K N 1.135 121.498 120.400 -0.063 0.000 2.057 339 K HA -0.170 4.150 4.320 0.000 0.000 0.207 339 K C 2.252 178.803 176.600 -0.082 0.000 1.049 339 K CA 0.962 57.212 56.287 -0.061 0.000 0.931 339 K CB -0.120 32.349 32.500 -0.051 0.000 0.714 339 K HN -0.015 nan 8.250 nan 0.000 0.440 340 L N 0.988 122.161 121.223 -0.083 0.000 2.017 340 L HA -0.131 4.209 4.340 0.000 0.000 0.208 340 L C 2.370 179.116 176.870 -0.206 0.000 1.073 340 L CA 1.721 56.457 54.840 -0.173 0.000 0.745 340 L CB -0.530 41.463 42.059 -0.110 0.000 0.894 340 L HN 0.274 nan 8.230 nan 0.000 0.432 341 M N -0.449 119.057 119.600 -0.156 0.000 2.175 341 M HA -0.175 4.305 4.480 0.000 0.000 0.264 341 M C 2.257 178.473 176.300 -0.140 0.000 1.063 341 M CA 1.691 56.884 55.300 -0.178 0.000 1.119 341 M CB -0.493 31.983 32.600 -0.208 0.000 1.377 341 M HN 0.264 nan 8.290 nan 0.000 0.415 342 K N -0.661 119.669 120.400 -0.117 0.000 2.057 342 K HA -0.260 4.060 4.320 0.000 0.000 0.207 342 K C 2.158 178.708 176.600 -0.084 0.000 1.049 342 K CA 1.902 58.130 56.287 -0.097 0.000 0.931 342 K CB -0.267 32.192 32.500 -0.068 0.000 0.714 342 K HN 0.573 nan 8.250 nan 0.000 0.440 343 Q N -0.296 119.458 119.800 -0.076 0.000 2.050 343 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 343 Q C 2.005 177.991 176.000 -0.024 0.000 0.980 343 Q CA 1.755 57.526 55.803 -0.053 0.000 0.840 343 Q CB -0.233 28.465 28.738 -0.066 0.000 0.898 343 Q HN 0.409 nan 8.270 nan 0.000 0.424 344 F N 0.818 120.669 119.950 -0.165 0.000 2.102 344 F HA -0.191 4.336 4.527 0.000 0.000 0.298 344 F C 1.802 177.526 175.800 -0.127 0.000 1.105 344 F CA 1.488 59.431 58.000 -0.095 0.000 1.239 344 F CB -0.122 38.798 39.000 -0.133 0.000 0.991 344 F HN 0.064 nan 8.300 nan 0.000 0.474 345 I N 0.236 120.687 120.570 -0.199 0.000 2.286 345 I HA -0.261 3.909 4.170 0.000 0.000 0.248 345 I C 2.180 178.138 176.117 -0.265 0.000 1.115 345 I CA 1.539 62.639 61.300 -0.333 0.000 1.392 345 I CB -0.620 37.177 38.000 -0.339 0.000 1.065 345 I HN 0.234 nan 8.210 nan 0.000 0.418 346 D N 1.258 121.552 120.400 -0.177 0.000 2.078 346 D HA -0.206 4.434 4.640 0.000 0.000 0.193 346 D C 2.031 178.245 176.300 -0.142 0.000 0.990 346 D CA 1.625 55.554 54.000 -0.118 0.000 0.827 346 D CB -0.025 40.731 40.800 -0.072 0.000 0.975 346 D HN 0.344 nan 8.370 nan 0.000 0.451 347 E N -0.375 119.727 120.200 -0.163 0.000 2.150 347 E HA -0.075 4.275 4.350 0.000 0.000 0.193 347 E C 0.791 177.248 176.600 -0.239 0.000 0.985 347 E CA 0.637 56.943 56.400 -0.158 0.000 0.814 347 E CB 0.098 29.740 29.700 -0.096 0.000 0.752 347 E HN 0.261 nan 8.360 nan 0.000 0.466 348 R N 0.808 121.045 120.500 -0.438 0.000 2.835 348 R HA 0.146 4.486 4.340 0.000 0.000 0.290 348 R C -1.993 174.052 176.300 -0.425 0.000 1.410 348 R CA -1.090 54.730 56.100 -0.467 0.000 1.590 348 R CB 0.827 30.716 30.300 -0.685 0.000 1.288 348 R HN 0.046 nan 8.270 nan 0.000 0.637 349 P HA -0.253 nan 4.420 nan 0.000 0.215 349 P C 0.788 177.871 177.300 -0.363 0.000 1.157 349 P CA 1.470 64.367 63.100 -0.340 0.000 0.874 349 P CB 0.392 32.005 31.700 -0.145 0.000 0.790 350 Q N -0.608 119.185 119.800 -0.011 0.000 2.170 350 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 350 Q C 1.813 177.925 176.000 0.186 0.000 0.976 350 Q CA 1.277 57.205 55.803 0.209 0.000 0.858 350 Q CB -0.429 28.416 28.738 0.179 0.000 0.907 350 Q HN 0.316 nan 8.270 nan 0.000 0.433 351 D N -0.217 120.263 120.400 0.133 0.000 2.194 351 D HA -0.141 4.499 4.640 0.000 0.000 0.204 351 D C 1.249 177.806 176.300 0.428 0.000 0.964 351 D CA 0.541 54.750 54.000 0.347 0.000 0.846 351 D CB -0.350 40.642 40.800 0.319 0.000 0.962 351 D HN 0.411 nan 8.370 nan 0.000 0.490 352 W N 0.656 121.975 121.300 0.032 0.000 2.379 352 W HA -0.248 4.412 4.660 -0.000 0.000 0.307 352 W C 1.366 177.907 176.519 0.037 0.000 1.200 352 W CA 0.614 58.006 57.345 0.077 0.000 1.297 352 W CB -0.275 29.092 29.460 -0.155 0.000 1.140 352 W HN -0.146 nan 8.180 nan 0.000 0.507 353 F N 1.589 121.480 119.950 -0.098 0.000 2.126 353 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 353 F C 2.539 178.219 175.800 -0.200 0.000 1.096 353 F CA 1.973 59.819 58.000 -0.257 0.000 1.255 353 F CB -1.501 37.455 39.000 -0.074 0.000 0.997 353 F HN 0.059 nan 8.300 nan 0.000 0.479 354 E N 0.223 120.498 120.200 0.125 0.000 2.110 354 E HA -0.273 4.077 4.350 0.000 0.000 0.193 354 E C 1.695 178.286 176.600 -0.015 0.000 0.988 354 E CA 1.483 57.920 56.400 0.060 0.000 0.804 354 E CB -0.228 29.526 29.700 0.090 0.000 0.745 354 E HN 0.340 nan 8.360 nan 0.000 0.458 355 D N 0.189 120.562 120.400 -0.044 0.000 2.218 355 D HA -0.130 4.510 4.640 0.000 0.000 0.204 355 D C 1.645 177.869 176.300 -0.127 0.000 0.976 355 D CA 1.245 55.202 54.000 -0.072 0.000 0.853 355 D CB -0.005 40.748 40.800 -0.077 0.000 0.939 355 D HN 0.466 nan 8.370 nan 0.000 0.481 356 I N -4.549 115.830 120.570 -0.319 0.000 3.816 356 I HA 0.461 4.631 4.170 0.000 0.000 0.334 356 I C 0.936 176.997 176.117 -0.092 0.000 1.551 356 I CA -0.138 61.017 61.300 -0.243 0.000 1.153 356 I CB 0.100 37.808 38.000 -0.486 0.000 1.197 356 I HN -0.021 nan 8.210 nan 0.000 0.439 357 G N 1.559 110.326 108.800 -0.055 0.000 2.323 357 G HA2 -0.258 3.702 3.960 0.000 0.000 0.292 357 G HA3 -0.258 3.702 3.960 0.000 0.000 0.292 357 G C -0.156 174.723 174.900 -0.034 0.000 1.040 357 G CA 0.515 45.596 45.100 -0.031 0.000 0.942 357 G HN 0.717 nan 8.290 nan 0.000 0.506 358 E N 0.000 120.180 120.200 -0.033 0.000 2.725 358 E HA 0.000 4.350 4.350 0.000 0.000 0.291 358 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 358 E CB 0.000 29.627 29.700 -0.122 0.000 0.812 358 E HN 0.000 nan 8.360 nan 0.000 0.440