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 1io0_1_A DATA FIRST_RESID 179 DATA SEQUENCE NSTDVEETLK RIQNNDPDLE EVNLNNIMNI PVPTLKACAE ALKTNTYVKK DATA SEQUENCE FSIVGTRSND PVAFALAEML KVNNTLKSLN VESNFISGSG ILALVEALQS DATA SEQUENCE NTSLIELRID NQSQPLGNNV EMEIANMLEK NTTLLKFGYH FTQQGPRLRA DATA SEQUENCE SNAMMNNNDL VRKRRL 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 179 N HA 0.000 nan 4.740 nan 0.000 0.220 179 N C 0.000 175.501 175.510 -0.015 0.000 1.280 179 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 179 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 180 S N 0.146 115.838 115.700 -0.013 0.000 2.614 180 S HA 0.134 4.604 4.470 0.000 0.000 0.230 180 S C 0.353 174.948 174.600 -0.009 0.000 0.952 180 S CA -0.195 57.999 58.200 -0.010 0.000 0.949 180 S CB -0.334 62.861 63.200 -0.008 0.000 0.786 180 S HN 0.408 nan 8.310 nan 0.000 0.478 181 T N 3.703 118.249 114.554 -0.013 0.000 2.908 181 T HA 0.033 4.383 4.350 0.000 0.000 0.301 181 T C -0.221 174.475 174.700 -0.006 0.000 1.019 181 T CA 0.245 62.337 62.100 -0.012 0.000 1.152 181 T CB 0.360 69.215 68.868 -0.022 0.000 0.966 181 T HN 0.304 nan 8.240 nan 0.000 0.540 182 D N 3.620 124.020 120.400 -0.001 0.000 2.374 182 D HA 0.099 4.739 4.640 0.000 0.000 0.240 182 D C 1.178 177.484 176.300 0.010 0.000 1.229 182 D CA -0.337 53.666 54.000 0.004 0.000 0.895 182 D CB 0.702 41.506 40.800 0.006 0.000 1.046 182 D HN 0.217 nan 8.370 nan 0.000 0.498 183 V N 4.398 124.318 119.914 0.010 0.000 2.287 183 V HA -0.203 3.917 4.120 0.000 0.000 0.248 183 V C 2.334 178.445 176.094 0.029 0.000 1.053 183 V CA 1.341 63.652 62.300 0.019 0.000 1.027 183 V CB -0.290 31.543 31.823 0.017 0.000 0.646 183 V HN 0.507 nan 8.190 nan 0.000 0.447 184 E N -0.121 120.093 120.200 0.023 0.000 2.077 184 E HA -0.207 4.143 4.350 0.000 0.000 0.193 184 E C 2.260 178.875 176.600 0.026 0.000 0.989 184 E CA 1.156 57.571 56.400 0.025 0.000 0.800 184 E CB -0.267 29.445 29.700 0.019 0.000 0.746 184 E HN 0.666 nan 8.360 nan 0.000 0.452 185 E N -0.006 120.207 120.200 0.021 0.000 2.106 185 E HA -0.119 4.231 4.350 0.000 0.000 0.192 185 E C 1.775 178.393 176.600 0.028 0.000 0.984 185 E CA 1.262 57.675 56.400 0.021 0.000 0.806 185 E CB 0.159 29.867 29.700 0.015 0.000 0.750 185 E HN 0.150 nan 8.360 nan 0.000 0.458 186 T N 1.722 116.296 114.554 0.034 0.000 2.746 186 T HA -0.171 4.179 4.350 0.000 0.000 0.267 186 T C 1.794 176.534 174.700 0.066 0.000 1.039 186 T CA 1.080 63.209 62.100 0.048 0.000 1.142 186 T CB -0.252 68.645 68.868 0.048 0.000 0.866 186 T HN 0.117 nan 8.240 nan 0.000 0.444 187 L N 1.364 122.625 121.223 0.064 0.000 2.046 187 L HA -0.033 4.307 4.340 0.000 0.000 0.208 187 L C 2.159 179.060 176.870 0.051 0.000 1.077 187 L CA 1.828 56.708 54.840 0.068 0.000 0.747 187 L CB -0.578 41.516 42.059 0.058 0.000 0.896 187 L HN 0.077 nan 8.230 nan 0.000 0.432 188 K N -0.644 119.780 120.400 0.040 0.000 2.032 188 K HA -0.185 4.135 4.320 0.000 0.000 0.209 188 K C 2.203 178.824 176.600 0.035 0.000 1.048 188 K CA 1.880 58.187 56.287 0.032 0.000 0.927 188 K CB -0.205 32.310 32.500 0.025 0.000 0.712 188 K HN 0.361 nan 8.250 nan 0.000 0.441 189 R N 0.582 121.105 120.500 0.038 0.000 2.096 189 R HA -0.071 4.269 4.340 0.000 0.000 0.235 189 R C 2.338 178.671 176.300 0.056 0.000 1.127 189 R CA 1.261 57.385 56.100 0.040 0.000 0.968 189 R CB -0.338 29.984 30.300 0.037 0.000 0.861 189 R HN 0.201 nan 8.270 nan 0.000 0.440 190 I N 0.777 121.386 120.570 0.065 0.000 2.202 190 I HA -0.291 3.879 4.170 0.000 0.000 0.242 190 I C 2.345 178.492 176.117 0.051 0.000 1.091 190 I CA 1.423 62.764 61.300 0.069 0.000 1.368 190 I CB -0.316 37.727 38.000 0.072 0.000 1.058 190 I HN 0.220 nan 8.210 nan 0.000 0.410 191 Q N 0.547 120.371 119.800 0.041 0.000 2.124 191 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 191 Q C 1.555 177.576 176.000 0.035 0.000 0.977 191 Q CA 1.312 57.133 55.803 0.030 0.000 0.850 191 Q CB -0.128 28.625 28.738 0.026 0.000 0.901 191 Q HN 0.468 nan 8.270 nan 0.000 0.429 192 N N 0.588 119.313 118.700 0.041 0.000 2.461 192 N HA -0.052 4.688 4.740 0.000 0.000 0.188 192 N C -0.273 175.277 175.510 0.066 0.000 1.134 192 N CA 0.255 53.331 53.050 0.043 0.000 0.878 192 N CB 0.084 38.590 38.487 0.032 0.000 0.972 192 N HN 0.176 nan 8.380 nan 0.000 0.456 193 N N 1.386 120.138 118.700 0.088 0.000 2.740 193 N HA -0.210 4.530 4.740 0.000 0.000 0.248 193 N C -1.193 174.422 175.510 0.176 0.000 1.062 193 N CA 0.298 53.446 53.050 0.163 0.000 0.704 193 N CB -1.192 37.397 38.487 0.170 0.000 0.968 193 N HN 0.197 nan 8.380 nan 0.000 0.547 194 D N -0.170 120.277 120.400 0.079 0.000 2.451 194 D HA 0.053 4.694 4.640 0.000 0.000 0.254 194 D C -1.268 174.953 176.300 -0.131 0.000 1.204 194 D CA -1.447 52.544 54.000 -0.014 0.000 0.896 194 D CB 0.842 41.638 40.800 -0.006 0.000 1.136 194 D HN 0.249 nan 8.370 nan 0.000 0.499 195 P HA -0.086 nan 4.420 nan 0.000 0.222 195 P C 0.501 177.532 177.300 -0.448 0.000 1.147 195 P CA 0.726 63.243 63.100 -0.970 0.000 0.790 195 P CB 0.142 31.212 31.700 -1.049 0.000 0.780 196 D N -1.455 118.812 120.400 -0.221 0.000 2.349 196 D HA -0.036 4.604 4.640 0.000 0.000 0.224 196 D C 0.457 176.728 176.300 -0.049 0.000 1.029 196 D CA 0.095 54.027 54.000 -0.113 0.000 0.879 196 D CB -0.727 40.026 40.800 -0.079 0.000 0.906 196 D HN 0.079 nan 8.370 nan 0.000 0.528 197 L N 1.012 122.219 121.223 -0.026 0.000 2.315 197 L HA 0.308 4.649 4.340 0.000 0.000 0.278 197 L C 0.526 177.439 176.870 0.071 0.000 1.088 197 L CA 0.077 54.935 54.840 0.030 0.000 0.899 197 L CB 0.511 42.599 42.059 0.049 0.000 1.277 197 L HN -0.100 nan 8.230 nan 0.000 0.431 198 E N 2.409 122.646 120.200 0.062 0.000 2.389 198 E HA 0.149 4.499 4.350 0.000 0.000 0.199 198 E C -0.371 176.279 176.600 0.083 0.000 0.978 198 E CA 0.274 56.726 56.400 0.086 0.000 0.912 198 E CB 0.639 30.380 29.700 0.068 0.000 0.907 198 E HN 0.629 nan 8.360 nan 0.000 0.494 199 E N 0.878 121.117 120.200 0.066 0.000 2.263 199 E HA 0.334 4.684 4.350 0.000 0.000 0.268 199 E C -1.417 175.212 176.600 0.047 0.000 0.884 199 E CA -0.435 56.000 56.400 0.058 0.000 0.766 199 E CB 3.067 32.786 29.700 0.032 0.000 1.196 199 E HN -0.170 nan 8.360 nan 0.000 0.416 200 V N 3.358 123.304 119.914 0.053 0.000 2.384 200 V HA 0.313 4.433 4.120 0.000 0.000 0.287 200 V C -0.397 175.608 176.094 -0.149 0.000 1.020 200 V CA -0.791 61.505 62.300 -0.007 0.000 0.850 200 V CB 1.392 33.278 31.823 0.105 0.000 0.987 200 V HN 0.541 nan 8.190 nan 0.000 0.436 201 N N 5.199 123.821 118.700 -0.130 0.000 2.573 201 N HA 0.402 5.142 4.740 0.000 0.000 0.262 201 N C -0.240 175.181 175.510 -0.148 0.000 1.029 201 N CA -0.411 52.548 53.050 -0.152 0.000 0.882 201 N CB 1.454 39.889 38.487 -0.086 0.000 1.204 201 N HN 0.607 nan 8.380 nan 0.000 0.519 202 L N 1.372 122.468 121.223 -0.212 0.000 2.818 202 L HA 0.322 4.662 4.340 0.000 0.000 0.243 202 L C 0.111 176.913 176.870 -0.114 0.000 1.185 202 L CA -0.503 54.247 54.840 -0.150 0.000 0.988 202 L CB -0.334 41.620 42.059 -0.176 0.000 1.292 202 L HN 0.268 nan 8.230 nan 0.000 0.519 203 N N 2.100 120.733 118.700 -0.112 0.000 2.357 203 N HA -0.085 4.655 4.740 0.000 0.000 0.257 203 N C 0.638 176.117 175.510 -0.051 0.000 1.250 203 N CA 0.548 53.550 53.050 -0.080 0.000 0.862 203 N CB 0.002 38.445 38.487 -0.072 0.000 1.066 203 N HN 0.178 nan 8.380 nan 0.000 0.468 204 N N -0.192 118.486 118.700 -0.037 0.000 2.753 204 N HA -0.227 4.513 4.740 0.000 0.000 0.251 204 N C -0.774 174.728 175.510 -0.013 0.000 1.097 204 N CA 0.641 53.679 53.050 -0.020 0.000 0.786 204 N CB -1.287 37.188 38.487 -0.020 0.000 1.137 204 N HN 0.571 nan 8.380 nan 0.000 0.566 205 I N 1.489 122.049 120.570 -0.017 0.000 2.291 205 I HA 0.131 4.301 4.170 0.000 0.000 0.292 205 I C 1.653 177.771 176.117 0.001 0.000 1.064 205 I CA -0.082 61.211 61.300 -0.010 0.000 1.269 205 I CB 0.530 38.520 38.000 -0.017 0.000 1.418 205 I HN -0.032 nan 8.210 nan 0.000 0.485 206 M N 4.684 124.289 119.600 0.008 0.000 2.495 206 M HA 0.069 4.549 4.480 0.000 0.000 0.237 206 M C 0.733 177.042 176.300 0.014 0.000 1.131 206 M CA 0.256 55.568 55.300 0.019 0.000 1.032 206 M CB -0.383 32.231 32.600 0.025 0.000 1.513 206 M HN 0.575 nan 8.290 nan 0.000 0.488 207 N N 1.242 119.947 118.700 0.009 0.000 2.275 207 N HA 0.203 4.943 4.740 0.000 0.000 0.236 207 N C -0.416 175.100 175.510 0.009 0.000 1.154 207 N CA -0.175 52.879 53.050 0.007 0.000 0.866 207 N CB -0.065 38.425 38.487 0.004 0.000 1.093 207 N HN 0.318 nan 8.380 nan 0.000 0.515 208 I N 1.727 122.305 120.570 0.013 0.000 2.396 208 I HA 0.224 4.394 4.170 0.000 0.000 0.289 208 I C -1.982 174.148 176.117 0.022 0.000 1.056 208 I CA -1.791 59.520 61.300 0.019 0.000 1.365 208 I CB 0.477 38.490 38.000 0.023 0.000 1.407 208 I HN -0.194 nan 8.210 nan 0.000 0.509 209 P HA 0.034 nan 4.420 nan 0.000 0.268 209 P C 1.009 178.327 177.300 0.030 0.000 1.205 209 P CA -0.265 62.847 63.100 0.021 0.000 0.771 209 P CB 0.849 32.560 31.700 0.018 0.000 0.858 210 V N 5.147 125.078 119.914 0.029 0.000 2.332 210 V HA -0.186 3.934 4.120 0.000 0.000 0.248 210 V C -0.738 175.382 176.094 0.043 0.000 1.055 210 V CA 2.283 64.606 62.300 0.040 0.000 1.038 210 V CB -2.028 29.816 31.823 0.036 0.000 0.651 210 V HN 0.662 nan 8.190 nan 0.000 0.450 211 P HA -0.124 nan 4.420 nan 0.000 0.217 211 P C 1.745 179.068 177.300 0.038 0.000 1.148 211 P CA 1.639 64.758 63.100 0.032 0.000 0.828 211 P CB -0.180 31.535 31.700 0.024 0.000 0.783 212 T N -0.720 113.859 114.554 0.041 0.000 2.857 212 T HA -0.026 4.324 4.350 0.000 0.000 0.266 212 T C 1.725 176.467 174.700 0.071 0.000 1.048 212 T CA 0.924 63.054 62.100 0.049 0.000 1.139 212 T CB -0.765 68.129 68.868 0.045 0.000 0.874 212 T HN 0.063 nan 8.240 nan 0.000 0.455 213 L N 0.401 121.672 121.223 0.080 0.000 2.093 213 L HA -0.029 4.311 4.340 0.000 0.000 0.208 213 L C 2.659 179.588 176.870 0.097 0.000 1.085 213 L CA 1.238 56.150 54.840 0.119 0.000 0.755 213 L CB -0.368 41.759 42.059 0.114 0.000 0.904 213 L HN 0.165 nan 8.230 nan 0.000 0.435 214 K N -0.052 120.388 120.400 0.067 0.000 2.097 214 K HA -0.137 4.183 4.320 0.000 0.000 0.206 214 K C 2.213 178.830 176.600 0.030 0.000 1.049 214 K CA 1.292 57.607 56.287 0.047 0.000 0.933 214 K CB -0.190 32.337 32.500 0.044 0.000 0.717 214 K HN 0.286 nan 8.250 nan 0.000 0.442 215 A N 0.822 123.663 122.820 0.035 0.000 1.930 215 A HA -0.171 4.149 4.320 0.000 0.000 0.217 215 A C 2.369 179.964 177.584 0.018 0.000 1.175 215 A CA 1.350 53.403 52.037 0.025 0.000 0.627 215 A CB -0.852 18.167 19.000 0.032 0.000 0.815 215 A HN 0.398 nan 8.150 nan 0.000 0.443 216 C N -1.063 118.262 119.300 0.042 0.000 2.429 216 C HA 0.061 4.521 4.460 0.000 0.000 0.277 216 C C 3.316 178.236 174.990 -0.117 0.000 1.262 216 C CA 0.760 59.796 59.018 0.029 0.000 1.733 216 C CB -1.303 26.553 27.740 0.194 0.000 2.010 216 C HN 0.707 nan 8.230 nan 0.000 0.483 217 A N 0.511 123.262 122.820 -0.114 0.000 1.877 217 A HA -0.217 4.103 4.320 0.000 0.000 0.216 217 A C 2.018 179.536 177.584 -0.110 0.000 1.186 217 A CA 2.195 54.131 52.037 -0.168 0.000 0.620 217 A CB -0.618 18.334 19.000 -0.081 0.000 0.822 217 A HN 0.576 nan 8.150 nan 0.000 0.443 218 E N 0.281 120.449 120.200 -0.054 0.000 2.077 218 E HA -0.075 4.275 4.350 0.000 0.000 0.193 218 E C 2.005 178.580 176.600 -0.041 0.000 0.989 218 E CA 1.660 58.039 56.400 -0.036 0.000 0.800 218 E CB -0.496 29.196 29.700 -0.014 0.000 0.746 218 E HN 0.462 nan 8.360 nan 0.000 0.452 219 A N 0.380 123.177 122.820 -0.039 0.000 1.933 219 A HA -0.121 4.199 4.320 0.000 0.000 0.218 219 A C 2.272 179.827 177.584 -0.049 0.000 1.175 219 A CA 1.316 53.336 52.037 -0.029 0.000 0.628 219 A CB -0.706 18.289 19.000 -0.008 0.000 0.814 219 A HN 0.360 nan 8.150 nan 0.000 0.444 220 L N -0.800 120.363 121.223 -0.100 0.000 2.275 220 L HA -0.162 4.178 4.340 0.000 0.000 0.215 220 L C 2.374 179.191 176.870 -0.087 0.000 1.119 220 L CA 1.074 55.841 54.840 -0.122 0.000 0.790 220 L CB -0.310 41.601 42.059 -0.246 0.000 0.919 220 L HN 0.387 nan 8.230 nan 0.000 0.443 221 K N -0.376 119.982 120.400 -0.071 0.000 2.103 221 K HA -0.152 4.168 4.320 0.000 0.000 0.207 221 K C 1.808 178.382 176.600 -0.043 0.000 1.048 221 K CA 1.922 58.178 56.287 -0.052 0.000 0.930 221 K CB -0.157 32.320 32.500 -0.039 0.000 0.716 221 K HN 0.442 nan 8.250 nan 0.000 0.444 222 T N -2.169 112.363 114.554 -0.036 0.000 3.054 222 T HA 0.051 4.401 4.350 0.000 0.000 0.255 222 T C 0.456 175.137 174.700 -0.032 0.000 1.035 222 T CA -0.535 61.547 62.100 -0.030 0.000 0.941 222 T CB -0.044 68.813 68.868 -0.018 0.000 1.026 222 T HN -0.012 nan 8.240 nan 0.000 0.533 223 N N 2.431 121.112 118.700 -0.031 0.000 2.520 223 N HA 0.083 4.823 4.740 0.000 0.000 0.273 223 N C 0.682 176.155 175.510 -0.061 0.000 1.155 223 N CA 0.585 53.625 53.050 -0.016 0.000 0.967 223 N CB 1.634 40.125 38.487 0.007 0.000 1.092 223 N HN 0.415 nan 8.380 nan 0.000 0.457 224 T N 0.441 114.919 114.554 -0.128 0.000 3.040 224 T HA 0.189 4.539 4.350 0.000 0.000 0.266 224 T C 0.658 175.141 174.700 -0.362 0.000 1.005 224 T CA -0.041 61.900 62.100 -0.266 0.000 0.906 224 T CB -0.293 68.344 68.868 -0.385 0.000 1.082 224 T HN 0.468 nan 8.240 nan 0.000 0.531 225 Y N 0.887 121.193 120.300 0.011 0.000 2.535 225 Y HA 0.482 5.032 4.550 0.000 0.000 0.266 225 Y C 1.092 177.007 175.900 0.026 0.000 1.088 225 Y CA -0.942 57.168 58.100 0.017 0.000 1.285 225 Y CB 0.372 38.842 38.460 0.017 0.000 1.166 225 Y HN 0.031 nan 8.280 nan 0.000 0.525 226 V N 2.657 122.670 119.914 0.165 0.000 2.485 226 V HA -0.055 4.065 4.120 0.000 0.000 0.287 226 V C 0.715 176.869 176.094 0.100 0.000 1.022 226 V CA 0.555 62.935 62.300 0.133 0.000 1.067 226 V CB 0.979 32.879 31.823 0.129 0.000 0.967 226 V HN 0.341 nan 8.190 nan 0.000 0.479 227 K N 3.197 123.658 120.400 0.101 0.000 2.335 227 K HA 0.207 4.527 4.320 0.000 0.000 0.195 227 K C 0.608 177.260 176.600 0.087 0.000 1.058 227 K CA 0.182 56.516 56.287 0.079 0.000 0.988 227 K CB 0.588 33.130 32.500 0.069 0.000 0.880 227 K HN 0.476 nan 8.250 nan 0.000 0.513 228 K N 0.692 121.157 120.400 0.107 0.000 2.471 228 K HA 0.277 4.597 4.320 0.000 0.000 0.252 228 K C -1.960 174.747 176.600 0.179 0.000 0.938 228 K CA -0.601 55.754 56.287 0.113 0.000 0.796 228 K CB 1.173 33.711 32.500 0.064 0.000 1.161 228 K HN -0.165 nan 8.250 nan 0.000 0.425 229 F N 2.599 122.556 119.950 0.011 0.000 2.536 229 F HA 0.452 4.979 4.527 0.000 0.000 0.322 229 F C -1.169 174.632 175.800 0.002 0.000 1.144 229 F CA -0.292 57.713 58.000 0.009 0.000 0.924 229 F CB 1.988 40.995 39.000 0.011 0.000 1.181 229 F HN 0.380 nan 8.300 nan 0.000 0.438 230 S N 6.505 121.927 115.700 -0.464 0.000 2.532 230 S HA 0.666 5.136 4.470 0.000 0.000 0.299 230 S C -0.336 174.001 174.600 -0.439 0.000 1.105 230 S CA -0.586 57.422 58.200 -0.320 0.000 1.018 230 S CB 0.859 63.956 63.200 -0.171 0.000 1.021 230 S HN 0.652 nan 8.310 nan 0.000 0.483 231 I N 2.216 122.626 120.570 -0.266 0.000 2.913 231 I HA 0.494 4.664 4.170 0.000 0.000 0.334 231 I C -0.631 175.432 176.117 -0.089 0.000 1.449 231 I CA -0.741 60.444 61.300 -0.190 0.000 0.867 231 I CB 0.770 38.695 38.000 -0.126 0.000 1.918 231 I HN 0.194 nan 8.210 nan 0.000 0.556 232 V N 2.655 122.516 119.914 -0.089 0.000 2.673 232 V HA 0.277 4.397 4.120 0.000 0.000 0.303 232 V C 1.670 177.738 176.094 -0.045 0.000 1.046 232 V CA 1.102 63.364 62.300 -0.063 0.000 1.126 232 V CB 0.558 32.343 31.823 -0.063 0.000 0.934 232 V HN 0.912 nan 8.190 nan 0.000 0.487 233 G N 4.016 112.796 108.800 -0.034 0.000 2.356 233 G HA2 -0.259 3.701 3.960 0.000 0.000 0.296 233 G HA3 -0.259 3.701 3.960 0.000 0.000 0.296 233 G C 0.529 175.442 174.900 0.022 0.000 1.022 233 G CA 0.587 45.682 45.100 -0.008 0.000 0.961 233 G HN 1.273 nan 8.290 nan 0.000 0.510 234 T N -3.177 111.396 114.554 0.032 0.000 3.134 234 T HA 0.411 4.761 4.350 0.000 0.000 0.260 234 T C 1.144 175.895 174.700 0.085 0.000 1.027 234 T CA 0.454 62.579 62.100 0.041 0.000 0.913 234 T CB 0.105 68.982 68.868 0.016 0.000 1.046 234 T HN 0.831 nan 8.240 nan 0.000 0.553 235 R N 0.509 121.106 120.500 0.161 0.000 3.770 235 R HA -0.131 4.209 4.340 0.000 0.000 0.305 235 R C -0.282 176.136 176.300 0.196 0.000 1.184 235 R CA 0.471 56.724 56.100 0.255 0.000 0.823 235 R CB -2.735 27.628 30.300 0.105 0.000 1.285 235 R HN 0.427 nan 8.270 nan 0.000 0.499 236 S N 0.946 116.748 115.700 0.169 0.000 2.585 236 S HA 0.274 4.744 4.470 0.000 0.000 0.273 236 S C 0.648 175.336 174.600 0.147 0.000 1.339 236 S CA -0.313 57.958 58.200 0.118 0.000 1.028 236 S CB 0.789 64.038 63.200 0.082 0.000 0.906 236 S HN 0.463 nan 8.310 nan 0.000 0.528 237 N N 0.410 119.165 118.700 0.093 0.000 3.167 237 N HA 0.389 5.129 4.740 0.000 0.000 0.323 237 N C -0.146 175.379 175.510 0.025 0.000 1.478 237 N CA -0.815 52.285 53.050 0.083 0.000 0.753 237 N CB -0.278 38.251 38.487 0.070 0.000 1.721 237 N HN 0.207 nan 8.380 nan 0.000 0.618 238 D N -0.261 120.145 120.400 0.010 0.000 2.116 238 D HA -0.083 4.558 4.640 0.000 0.000 0.193 238 D C -0.916 175.413 176.300 0.048 0.000 0.998 238 D CA 1.721 55.672 54.000 -0.081 0.000 0.836 238 D CB -1.500 39.313 40.800 0.023 0.000 0.951 238 D HN 0.477 nan 8.370 nan 0.000 0.449 239 P HA -0.111 nan 4.420 nan 0.000 0.216 239 P C 1.775 179.167 177.300 0.154 0.000 1.150 239 P CA 0.737 63.970 63.100 0.223 0.000 0.843 239 P CB 0.093 31.874 31.700 0.135 0.000 0.787 240 V N -0.095 119.870 119.914 0.085 0.000 2.379 240 V HA -0.206 3.914 4.120 0.000 0.000 0.245 240 V C 2.473 178.590 176.094 0.038 0.000 1.044 240 V CA 2.110 64.451 62.300 0.069 0.000 1.036 240 V CB -1.709 30.155 31.823 0.069 0.000 0.664 240 V HN 0.096 nan 8.190 nan 0.000 0.453 241 A N -0.261 122.534 122.820 -0.042 0.000 1.902 241 A HA -0.188 4.132 4.320 0.000 0.000 0.217 241 A C 2.015 179.534 177.584 -0.108 0.000 1.181 241 A CA 1.824 53.784 52.037 -0.129 0.000 0.623 241 A CB -0.711 18.119 19.000 -0.282 0.000 0.818 241 A HN 0.454 nan 8.150 nan 0.000 0.443 242 F N 0.174 120.134 119.950 0.017 0.000 2.171 242 F HA -0.056 4.471 4.527 0.000 0.000 0.300 242 F C 2.770 178.572 175.800 0.002 0.000 1.090 242 F CA 0.653 58.658 58.000 0.008 0.000 1.293 242 F CB -0.740 38.265 39.000 0.008 0.000 1.013 242 F HN 0.261 nan 8.300 nan 0.000 0.486 243 A N 0.025 122.953 122.820 0.180 0.000 1.898 243 A HA -0.117 4.203 4.320 0.000 0.000 0.216 243 A C 2.259 179.867 177.584 0.040 0.000 1.181 243 A CA 1.351 53.443 52.037 0.092 0.000 0.620 243 A CB -1.064 17.976 19.000 0.067 0.000 0.819 243 A HN 0.376 nan 8.150 nan 0.000 0.442 244 L N -0.858 120.380 121.223 0.026 0.000 2.141 244 L HA -0.148 4.192 4.340 0.000 0.000 0.209 244 L C 3.043 179.913 176.870 0.000 0.000 1.094 244 L CA 0.830 55.662 54.840 -0.015 0.000 0.763 244 L CB -0.459 41.599 42.059 -0.002 0.000 0.908 244 L HN 0.444 nan 8.230 nan 0.000 0.437 245 A N -0.021 122.820 122.820 0.034 0.000 1.902 245 A HA -0.212 4.108 4.320 0.000 0.000 0.217 245 A C 2.164 179.775 177.584 0.044 0.000 1.181 245 A CA 1.538 53.603 52.037 0.047 0.000 0.623 245 A CB -0.368 18.688 19.000 0.092 0.000 0.818 245 A HN 0.426 nan 8.150 nan 0.000 0.443 246 E N -0.907 119.325 120.200 0.053 0.000 2.077 246 E HA -0.206 4.144 4.350 0.000 0.000 0.193 246 E C 2.077 178.679 176.600 0.002 0.000 0.989 246 E CA 1.278 57.696 56.400 0.030 0.000 0.800 246 E CB -0.276 29.442 29.700 0.029 0.000 0.746 246 E HN 0.625 nan 8.360 nan 0.000 0.452 247 M N 0.977 120.569 119.600 -0.014 0.000 2.117 247 M HA -0.172 4.308 4.480 0.000 0.000 0.262 247 M C 2.053 178.331 176.300 -0.036 0.000 1.065 247 M CA 1.524 56.799 55.300 -0.043 0.000 1.114 247 M CB -0.377 32.171 32.600 -0.087 0.000 1.361 247 M HN 0.158 nan 8.290 nan 0.000 0.408 248 L N 0.102 121.311 121.223 -0.024 0.000 2.187 248 L HA -0.230 4.110 4.340 0.000 0.000 0.213 248 L C 2.209 179.075 176.870 -0.007 0.000 1.100 248 L CA 1.208 56.040 54.840 -0.013 0.000 0.765 248 L CB -0.507 41.553 42.059 0.002 0.000 0.904 248 L HN 0.338 nan 8.230 nan 0.000 0.437 249 K N -1.028 119.370 120.400 -0.003 0.000 2.432 249 K HA -0.007 4.313 4.320 0.000 0.000 0.196 249 K C 1.698 178.292 176.600 -0.009 0.000 1.038 249 K CA 0.484 56.770 56.287 -0.002 0.000 0.986 249 K CB 0.410 32.913 32.500 0.004 0.000 0.782 249 K HN 0.174 nan 8.250 nan 0.000 0.485 250 V N 0.448 120.352 119.914 -0.016 0.000 2.908 250 V HA -0.033 4.087 4.120 0.000 0.000 0.240 250 V C 0.761 176.838 176.094 -0.028 0.000 1.117 250 V CA -0.064 62.223 62.300 -0.021 0.000 1.133 250 V CB -0.066 31.744 31.823 -0.023 0.000 0.857 250 V HN 0.326 nan 8.190 nan 0.000 0.478 251 N N 2.079 120.758 118.700 -0.034 0.000 2.497 251 N HA -0.017 4.723 4.740 0.000 0.000 0.268 251 N C -0.150 175.341 175.510 -0.032 0.000 1.171 251 N CA 0.456 53.481 53.050 -0.040 0.000 0.948 251 N CB 0.854 39.310 38.487 -0.052 0.000 1.069 251 N HN 0.297 nan 8.380 nan 0.000 0.460 252 N N 1.605 120.283 118.700 -0.036 0.000 2.351 252 N HA 0.062 4.802 4.740 0.000 0.000 0.254 252 N C 0.278 175.768 175.510 -0.032 0.000 1.241 252 N CA -0.135 52.898 53.050 -0.029 0.000 0.883 252 N CB 0.379 38.849 38.487 -0.030 0.000 1.202 252 N HN 0.603 nan 8.380 nan 0.000 0.512 253 T N -1.590 112.943 114.554 -0.035 0.000 2.980 253 T HA 0.236 4.586 4.350 0.000 0.000 0.252 253 T C -0.032 174.663 174.700 -0.009 0.000 0.962 253 T CA -0.206 61.874 62.100 -0.034 0.000 0.932 253 T CB -0.188 68.640 68.868 -0.067 0.000 1.188 253 T HN 0.054 nan 8.240 nan 0.000 0.500 254 L N 2.885 124.105 121.223 -0.006 0.000 2.499 254 L HA 0.352 4.692 4.340 0.000 0.000 0.273 254 L C 0.958 177.844 176.870 0.027 0.000 1.195 254 L CA 0.431 55.281 54.840 0.017 0.000 0.882 254 L CB 0.714 42.776 42.059 0.006 0.000 1.133 254 L HN -0.022 nan 8.230 nan 0.000 0.483 255 K N 1.981 122.406 120.400 0.042 0.000 2.313 255 K HA 0.225 4.545 4.320 0.000 0.000 0.197 255 K C 0.197 176.827 176.600 0.050 0.000 1.061 255 K CA 0.383 56.694 56.287 0.041 0.000 0.980 255 K CB 0.301 32.825 32.500 0.039 0.000 0.888 255 K HN 0.564 nan 8.250 nan 0.000 0.502 256 S N 0.705 116.443 115.700 0.063 0.000 2.571 256 S HA 0.561 5.032 4.470 0.000 0.000 0.284 256 S C -1.801 172.855 174.600 0.094 0.000 1.128 256 S CA -0.795 57.444 58.200 0.066 0.000 0.970 256 S CB 0.791 64.022 63.200 0.051 0.000 1.039 256 S HN 0.072 nan 8.310 nan 0.000 0.485 257 L N 4.837 126.112 121.223 0.087 0.000 2.381 257 L HA 0.734 5.074 4.340 0.000 0.000 0.274 257 L C -1.163 175.747 176.870 0.067 0.000 0.988 257 L CA -0.221 54.693 54.840 0.122 0.000 0.824 257 L CB 1.835 43.961 42.059 0.112 0.000 1.263 257 L HN 0.730 nan 8.230 nan 0.000 0.410 258 N N 3.692 122.427 118.700 0.058 0.000 2.448 258 N HA 0.397 5.137 4.740 0.000 0.000 0.279 258 N C -0.379 175.123 175.510 -0.012 0.000 1.025 258 N CA -0.311 52.735 53.050 -0.007 0.000 0.898 258 N CB 1.870 40.337 38.487 -0.034 0.000 1.303 258 N HN 0.483 nan 8.380 nan 0.000 0.495 259 V N -0.175 119.722 119.914 -0.028 0.000 2.988 259 V HA 0.445 4.565 4.120 0.000 0.000 0.356 259 V C 0.457 176.514 176.094 -0.061 0.000 1.380 259 V CA -0.533 61.751 62.300 -0.027 0.000 1.184 259 V CB -0.709 31.107 31.823 -0.012 0.000 1.204 259 V HN 0.443 nan 8.190 nan 0.000 0.530 260 E N 0.970 121.125 120.200 -0.076 0.000 2.438 260 E HA 0.275 4.626 4.350 0.000 0.000 0.261 260 E C 0.588 177.136 176.600 -0.087 0.000 1.103 260 E CA 0.662 57.009 56.400 -0.087 0.000 0.959 260 E CB 0.336 29.987 29.700 -0.083 0.000 0.958 260 E HN 0.560 nan 8.360 nan 0.000 0.447 261 S N 1.388 117.023 115.700 -0.109 0.000 3.628 261 S HA -0.153 4.317 4.470 0.000 0.000 0.373 261 S C -0.377 174.119 174.600 -0.174 0.000 0.968 261 S CA 0.434 58.549 58.200 -0.142 0.000 1.215 261 S CB -1.216 61.924 63.200 -0.101 0.000 0.912 261 S HN 0.489 nan 8.310 nan 0.000 0.495 262 N N -0.693 117.882 118.700 -0.209 0.000 3.294 262 N HA 0.644 5.384 4.740 0.000 0.000 0.355 262 N C -0.388 174.892 175.510 -0.383 0.000 1.497 262 N CA -0.713 52.238 53.050 -0.165 0.000 0.707 262 N CB 0.361 38.842 38.487 -0.011 0.000 1.732 262 N HN 0.159 nan 8.380 nan 0.000 0.640 263 F N 0.765 120.701 119.950 -0.024 0.000 2.908 263 F HA 0.502 5.029 4.527 0.000 0.000 0.328 263 F C 0.244 176.024 175.800 -0.033 0.000 1.211 263 F CA -0.295 57.692 58.000 -0.021 0.000 1.291 263 F CB 0.031 39.024 39.000 -0.011 0.000 0.962 263 F HN 0.070 nan 8.300 nan 0.000 0.505 264 I N 0.776 121.367 120.570 0.035 0.000 2.496 264 I HA 0.118 4.288 4.170 0.000 0.000 0.285 264 I C 1.015 177.108 176.117 -0.040 0.000 1.080 264 I CA -0.243 61.043 61.300 -0.024 0.000 1.404 264 I CB 0.792 38.743 38.000 -0.081 0.000 1.403 264 I HN 0.234 nan 8.210 nan 0.000 0.539 265 S N 4.214 119.889 115.700 -0.041 0.000 2.661 265 S HA 0.313 4.783 4.470 0.000 0.000 0.265 265 S C 1.389 175.952 174.600 -0.063 0.000 1.225 265 S CA -0.171 58.013 58.200 -0.028 0.000 0.986 265 S CB 1.300 64.505 63.200 0.008 0.000 1.008 265 S HN 0.802 nan 8.310 nan 0.000 0.565 266 G N 0.488 109.266 108.800 -0.036 0.000 2.450 266 G HA2 -0.131 3.829 3.960 0.000 0.000 0.220 266 G HA3 -0.131 3.829 3.960 0.000 0.000 0.220 266 G C 1.412 176.285 174.900 -0.044 0.000 1.130 266 G CA 0.894 45.967 45.100 -0.044 0.000 0.760 266 G HN 0.670 nan 8.290 nan 0.000 0.557 267 S N 0.476 116.163 115.700 -0.020 0.000 2.355 267 S HA -0.033 4.437 4.470 0.000 0.000 0.222 267 S C 2.532 177.041 174.600 -0.151 0.000 1.031 267 S CA 1.189 59.402 58.200 0.021 0.000 0.993 267 S CB -0.519 62.772 63.200 0.152 0.000 0.859 267 S HN 0.518 nan 8.310 nan 0.000 0.453 268 G N 1.901 110.488 108.800 -0.355 0.000 2.402 268 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 268 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 268 G C 1.270 175.960 174.900 -0.349 0.000 1.162 268 G CA 0.522 45.226 45.100 -0.659 0.000 0.777 268 G HN 0.367 nan 8.290 nan 0.000 0.539 269 I N 0.418 120.864 120.570 -0.207 0.000 2.252 269 I HA -0.047 4.123 4.170 0.000 0.000 0.245 269 I C 2.615 178.678 176.117 -0.090 0.000 1.102 269 I CA 0.628 61.842 61.300 -0.143 0.000 1.385 269 I CB -1.031 36.876 38.000 -0.155 0.000 1.064 269 I HN 0.104 nan 8.210 nan 0.000 0.414 270 L N 1.368 122.548 121.223 -0.072 0.000 2.083 270 L HA -0.108 4.232 4.340 0.000 0.000 0.209 270 L C 2.577 179.450 176.870 0.004 0.000 1.083 270 L CA 1.961 56.789 54.840 -0.020 0.000 0.752 270 L CB -0.920 41.142 42.059 0.006 0.000 0.899 270 L HN 0.199 nan 8.230 nan 0.000 0.433 271 A N -0.807 122.010 122.820 -0.004 0.000 1.902 271 A HA -0.181 4.139 4.320 0.000 0.000 0.217 271 A C 2.277 179.877 177.584 0.028 0.000 1.181 271 A CA 1.901 53.974 52.037 0.060 0.000 0.623 271 A CB -0.787 18.277 19.000 0.107 0.000 0.818 271 A HN 0.458 nan 8.150 nan 0.000 0.443 272 L N -0.536 120.675 121.223 -0.020 0.000 2.046 272 L HA -0.166 4.174 4.340 0.000 0.000 0.208 272 L C 2.519 179.409 176.870 0.032 0.000 1.077 272 L CA 1.201 56.043 54.840 0.003 0.000 0.747 272 L CB -0.491 41.559 42.059 -0.014 0.000 0.896 272 L HN 0.263 nan 8.230 nan 0.000 0.432 273 V N -0.694 119.241 119.914 0.035 0.000 2.427 273 V HA -0.216 3.904 4.120 0.000 0.000 0.248 273 V C 2.520 178.620 176.094 0.010 0.000 1.051 273 V CA 1.528 63.848 62.300 0.034 0.000 1.048 273 V CB -0.524 31.307 31.823 0.014 0.000 0.666 273 V HN 0.457 nan 8.190 nan 0.000 0.456 274 E N 0.919 121.129 120.200 0.016 0.000 2.153 274 E HA -0.219 4.131 4.350 0.000 0.000 0.194 274 E C 2.223 178.834 176.600 0.018 0.000 0.988 274 E CA 1.461 57.871 56.400 0.016 0.000 0.811 274 E CB -0.131 29.588 29.700 0.032 0.000 0.746 274 E HN 0.538 nan 8.360 nan 0.000 0.466 275 A N 1.047 123.883 122.820 0.026 0.000 2.070 275 A HA -0.119 4.201 4.320 0.000 0.000 0.220 275 A C 2.308 179.901 177.584 0.015 0.000 1.159 275 A CA 0.806 52.857 52.037 0.023 0.000 0.656 275 A CB -0.574 18.442 19.000 0.027 0.000 0.800 275 A HN 0.306 nan 8.150 nan 0.000 0.453 276 L N -0.820 120.411 121.223 0.013 0.000 2.362 276 L HA -0.202 4.138 4.340 0.000 0.000 0.219 276 L C 2.566 179.435 176.870 -0.001 0.000 1.134 276 L CA 0.875 55.720 54.840 0.007 0.000 0.807 276 L CB -0.547 41.513 42.059 0.002 0.000 0.927 276 L HN 0.526 nan 8.230 nan 0.000 0.447 277 Q N -0.144 119.655 119.800 -0.002 0.000 2.291 277 Q HA -0.118 4.223 4.340 0.000 0.000 0.205 277 Q C 1.199 177.198 176.000 -0.003 0.000 0.970 277 Q CA 1.534 57.334 55.803 -0.005 0.000 0.876 277 Q CB 0.101 28.837 28.738 -0.003 0.000 0.935 277 Q HN 0.536 nan 8.270 nan 0.000 0.455 278 S N -0.098 115.602 115.700 0.000 0.000 2.558 278 S HA 0.261 4.731 4.470 0.000 0.000 0.238 278 S C -0.641 173.958 174.600 -0.001 0.000 1.183 278 S CA -0.793 57.406 58.200 -0.001 0.000 1.185 278 S CB 0.212 63.412 63.200 -0.000 0.000 1.003 278 S HN 0.127 nan 8.310 nan 0.000 0.478 279 N N 1.098 119.798 118.700 0.000 0.000 2.369 279 N HA 0.249 4.989 4.740 0.000 0.000 0.287 279 N C -0.256 175.256 175.510 0.002 0.000 1.067 279 N CA -0.240 52.810 53.050 0.001 0.000 0.888 279 N CB 2.293 40.783 38.487 0.005 0.000 1.616 279 N HN 0.285 nan 8.380 nan 0.000 0.482 280 T N -1.090 113.464 114.554 0.000 0.000 3.043 280 T HA 0.121 4.471 4.350 0.000 0.000 0.272 280 T C 1.140 175.842 174.700 0.004 0.000 0.990 280 T CA 0.134 62.235 62.100 0.001 0.000 0.897 280 T CB 0.150 69.017 68.868 -0.002 0.000 1.111 280 T HN 0.282 nan 8.240 nan 0.000 0.529 281 S N 0.353 116.055 115.700 0.004 0.000 2.460 281 S HA 0.323 4.793 4.470 0.000 0.000 0.226 281 S C 0.619 175.228 174.600 0.015 0.000 1.057 281 S CA -0.464 57.739 58.200 0.005 0.000 0.948 281 S CB -0.357 62.842 63.200 -0.002 0.000 0.822 281 S HN 0.434 nan 8.310 nan 0.000 0.512 282 L N 3.338 124.573 121.223 0.019 0.000 2.513 282 L HA 0.277 4.617 4.340 0.000 0.000 0.272 282 L C 0.717 177.611 176.870 0.040 0.000 1.187 282 L CA 0.408 55.268 54.840 0.032 0.000 0.895 282 L CB 0.624 42.706 42.059 0.038 0.000 1.147 282 L HN 0.514 nan 8.230 nan 0.000 0.483 283 I N 0.378 120.975 120.570 0.044 0.000 4.181 283 I HA 0.400 4.570 4.170 0.000 0.000 0.331 283 I C 0.233 176.388 176.117 0.063 0.000 1.312 283 I CA -0.171 61.158 61.300 0.048 0.000 1.146 283 I CB 0.242 38.265 38.000 0.038 0.000 1.074 283 I HN 0.610 nan 8.210 nan 0.000 0.402 284 E N 2.026 122.266 120.200 0.066 0.000 2.263 284 E HA 0.527 4.877 4.350 0.000 0.000 0.268 284 E C -1.909 174.736 176.600 0.074 0.000 0.884 284 E CA -0.826 55.617 56.400 0.072 0.000 0.766 284 E CB 2.649 32.378 29.700 0.048 0.000 1.196 284 E HN 0.210 nan 8.360 nan 0.000 0.416 285 L N 4.662 125.942 121.223 0.095 0.000 2.404 285 L HA 0.525 4.865 4.340 0.000 0.000 0.272 285 L C -1.508 175.311 176.870 -0.084 0.000 0.980 285 L CA -0.293 54.587 54.840 0.066 0.000 0.836 285 L CB 1.380 43.548 42.059 0.182 0.000 1.238 285 L HN 0.545 nan 8.230 nan 0.000 0.408 286 R N 5.865 126.293 120.500 -0.120 0.000 2.310 286 R HA 0.513 4.853 4.340 0.000 0.000 0.324 286 R C 0.467 176.635 176.300 -0.219 0.000 0.955 286 R CA -0.293 55.679 56.100 -0.214 0.000 0.830 286 R CB 1.289 31.511 30.300 -0.130 0.000 1.154 286 R HN 0.851 nan 8.270 nan 0.000 0.458 287 I N -2.761 117.607 120.570 -0.337 0.000 4.240 287 I HA 0.289 4.459 4.170 0.000 0.000 0.331 287 I C 0.078 176.082 176.117 -0.189 0.000 1.381 287 I CA -0.477 60.667 61.300 -0.260 0.000 1.136 287 I CB 0.474 38.275 38.000 -0.332 0.000 1.137 287 I HN 0.272 nan 8.210 nan 0.000 0.411 288 D N 2.670 122.971 120.400 -0.166 0.000 2.478 288 D HA -0.062 4.578 4.640 0.000 0.000 0.234 288 D C 0.450 176.721 176.300 -0.047 0.000 1.154 288 D CA 1.284 55.247 54.000 -0.061 0.000 0.874 288 D CB 0.183 40.912 40.800 -0.119 0.000 1.198 288 D HN 0.428 nan 8.370 nan 0.000 0.455 289 N N 0.856 119.553 118.700 -0.006 0.000 2.708 289 N HA -0.204 4.536 4.740 0.000 0.000 0.255 289 N C -0.728 174.720 175.510 -0.104 0.000 1.046 289 N CA 0.124 53.148 53.050 -0.043 0.000 0.715 289 N CB -0.157 38.301 38.487 -0.049 0.000 0.895 289 N HN 0.321 nan 8.380 nan 0.000 0.545 290 Q N -0.366 119.373 119.800 -0.102 0.000 2.308 290 Q HA 0.183 4.523 4.340 0.000 0.000 0.207 290 Q C 1.467 177.339 176.000 -0.213 0.000 1.035 290 Q CA 0.166 55.865 55.803 -0.173 0.000 1.008 290 Q CB 0.624 29.289 28.738 -0.122 0.000 1.168 290 Q HN 0.308 nan 8.270 nan 0.000 0.565 291 S N -0.208 115.298 115.700 -0.323 0.000 2.383 291 S HA -0.086 4.384 4.470 0.000 0.000 0.227 291 S C 0.302 174.850 174.600 -0.087 0.000 1.026 291 S CA 1.060 59.095 58.200 -0.274 0.000 0.981 291 S CB 0.320 63.332 63.200 -0.314 0.000 0.818 291 S HN 0.385 nan 8.310 nan 0.000 0.472 292 Q N 1.453 121.226 119.800 -0.045 0.000 2.301 292 Q HA 0.536 4.876 4.340 0.000 0.000 0.267 292 Q C -2.587 173.414 176.000 0.001 0.000 1.035 292 Q CA -2.345 53.457 55.803 -0.003 0.000 0.856 292 Q CB 0.977 29.730 28.738 0.024 0.000 1.337 292 Q HN 0.328 nan 8.270 nan 0.000 0.450 293 P HA 0.219 nan 4.420 nan 0.000 0.276 293 P C 0.435 177.757 177.300 0.036 0.000 1.244 293 P CA -0.313 62.811 63.100 0.040 0.000 0.801 293 P CB 1.092 32.817 31.700 0.042 0.000 1.006 294 L N 0.059 121.314 121.223 0.053 0.000 2.095 294 L HA 0.192 4.532 4.340 0.000 0.000 0.204 294 L C 1.312 178.205 176.870 0.039 0.000 1.080 294 L CA 1.237 56.086 54.840 0.015 0.000 0.759 294 L CB -1.005 41.029 42.059 -0.042 0.000 0.914 294 L HN 0.785 nan 8.230 nan 0.000 0.439 295 G N 0.198 109.041 108.800 0.071 0.000 2.675 295 G HA2 -0.258 3.702 3.960 0.000 0.000 0.686 295 G HA3 -0.258 3.702 3.960 0.000 0.000 0.686 295 G C -0.029 174.925 174.900 0.090 0.000 1.215 295 G CA -0.015 45.127 45.100 0.069 0.000 0.777 295 G HN 0.188 nan 8.290 nan 0.000 0.638 296 N N 0.299 119.052 118.700 0.087 0.000 2.104 296 N HA -0.123 4.617 4.740 0.000 0.000 0.190 296 N C 2.012 177.576 175.510 0.091 0.000 1.024 296 N CA 2.556 55.666 53.050 0.100 0.000 0.853 296 N CB -0.235 38.299 38.487 0.078 0.000 1.008 296 N HN 0.646 nan 8.380 nan 0.000 0.424 297 N N -1.076 117.663 118.700 0.066 0.000 2.166 297 N HA -0.107 4.633 4.740 0.000 0.000 0.186 297 N C 1.480 177.024 175.510 0.057 0.000 1.019 297 N CA 1.106 54.188 53.050 0.055 0.000 0.856 297 N CB 0.095 38.607 38.487 0.042 0.000 0.993 297 N HN 0.030 nan 8.380 nan 0.000 0.426 298 V N 1.455 121.402 119.914 0.055 0.000 2.379 298 V HA -0.162 3.958 4.120 0.000 0.000 0.245 298 V C 2.021 178.158 176.094 0.073 0.000 1.044 298 V CA 1.531 63.855 62.300 0.041 0.000 1.036 298 V CB -0.413 31.415 31.823 0.009 0.000 0.664 298 V HN 0.287 nan 8.190 nan 0.000 0.453 299 E N -0.360 119.918 120.200 0.130 0.000 2.085 299 E HA -0.242 4.108 4.350 0.000 0.000 0.194 299 E C 2.268 179.034 176.600 0.276 0.000 0.994 299 E CA 1.515 58.087 56.400 0.286 0.000 0.801 299 E CB -0.185 29.750 29.700 0.393 0.000 0.743 299 E HN 0.520 nan 8.360 nan 0.000 0.453 300 M N 0.186 119.878 119.600 0.154 0.000 2.132 300 M HA -0.165 4.315 4.480 0.000 0.000 0.263 300 M C 2.297 178.630 176.300 0.055 0.000 1.065 300 M CA 1.209 56.560 55.300 0.086 0.000 1.122 300 M CB -0.181 32.453 32.600 0.057 0.000 1.365 300 M HN -0.031 nan 8.290 nan 0.000 0.411 301 E N 1.159 121.392 120.200 0.054 0.000 2.106 301 E HA -0.110 4.240 4.350 0.000 0.000 0.192 301 E C 1.636 178.247 176.600 0.018 0.000 0.984 301 E CA 1.255 57.671 56.400 0.028 0.000 0.806 301 E CB -0.274 29.441 29.700 0.025 0.000 0.750 301 E HN 0.471 nan 8.360 nan 0.000 0.458 302 I N 0.275 120.874 120.570 0.048 0.000 2.179 302 I HA -0.298 3.872 4.170 0.000 0.000 0.242 302 I C 2.342 178.446 176.117 -0.021 0.000 1.088 302 I CA 1.111 62.424 61.300 0.022 0.000 1.357 302 I CB -0.421 37.638 38.000 0.099 0.000 1.051 302 I HN 0.208 nan 8.210 nan 0.000 0.409 303 A N 1.007 123.838 122.820 0.019 0.000 1.908 303 A HA -0.307 4.013 4.320 0.000 0.000 0.218 303 A C 2.020 179.545 177.584 -0.099 0.000 1.181 303 A CA 2.491 54.459 52.037 -0.115 0.000 0.627 303 A CB -0.995 17.906 19.000 -0.166 0.000 0.818 303 A HN 0.559 nan 8.150 nan 0.000 0.445 304 N N -0.530 118.136 118.700 -0.057 0.000 2.120 304 N HA -0.163 4.577 4.740 0.000 0.000 0.188 304 N C 1.732 177.209 175.510 -0.055 0.000 1.024 304 N CA 2.265 55.286 53.050 -0.048 0.000 0.852 304 N CB -0.300 38.171 38.487 -0.026 0.000 1.003 304 N HN 0.400 nan 8.380 nan 0.000 0.424 305 M N -0.013 119.551 119.600 -0.059 0.000 2.117 305 M HA -0.069 4.411 4.480 0.000 0.000 0.262 305 M C 2.019 178.265 176.300 -0.090 0.000 1.065 305 M CA 0.979 56.241 55.300 -0.064 0.000 1.114 305 M CB -0.874 31.689 32.600 -0.061 0.000 1.361 305 M HN 0.257 nan 8.290 nan 0.000 0.408 306 L N -0.269 120.872 121.223 -0.138 0.000 2.265 306 L HA -0.177 4.163 4.340 0.000 0.000 0.215 306 L C 2.071 178.880 176.870 -0.101 0.000 1.117 306 L CA 1.011 55.755 54.840 -0.159 0.000 0.782 306 L CB -0.486 41.427 42.059 -0.243 0.000 0.914 306 L HN 0.383 nan 8.230 nan 0.000 0.441 307 E N -0.178 119.970 120.200 -0.086 0.000 2.299 307 E HA -0.102 4.248 4.350 0.000 0.000 0.193 307 E C 1.745 178.317 176.600 -0.046 0.000 0.998 307 E CA 0.425 56.787 56.400 -0.063 0.000 0.851 307 E CB 0.271 29.935 29.700 -0.061 0.000 0.795 307 E HN 0.414 nan 8.360 nan 0.000 0.492 308 K N 0.623 120.997 120.400 -0.045 0.000 2.400 308 K HA 0.047 4.367 4.320 0.000 0.000 0.194 308 K C 0.680 177.264 176.600 -0.027 0.000 1.033 308 K CA 0.089 56.357 56.287 -0.032 0.000 1.021 308 K CB 0.132 32.615 32.500 -0.028 0.000 0.808 308 K HN -0.011 nan 8.250 nan 0.000 0.505 309 N N 1.417 120.098 118.700 -0.033 0.000 2.400 309 N HA 0.036 4.776 4.740 0.000 0.000 0.288 309 N C 0.001 175.498 175.510 -0.021 0.000 1.024 309 N CA 0.074 53.109 53.050 -0.024 0.000 0.894 309 N CB 1.769 40.241 38.487 -0.025 0.000 1.173 309 N HN -0.036 nan 8.380 nan 0.000 0.487 310 T N -1.039 113.507 114.554 -0.012 0.000 3.129 310 T HA 0.084 4.435 4.350 0.000 0.000 0.267 310 T C 1.075 175.775 174.700 -0.001 0.000 1.018 310 T CA 0.280 62.375 62.100 -0.009 0.000 0.903 310 T CB -0.294 68.569 68.868 -0.008 0.000 1.067 310 T HN 0.534 nan 8.240 nan 0.000 0.549 311 T N -0.536 114.020 114.554 0.003 0.000 3.000 311 T HA 0.371 4.721 4.350 0.000 0.000 0.248 311 T C 0.463 175.175 174.700 0.020 0.000 1.034 311 T CA -0.461 61.645 62.100 0.010 0.000 1.060 311 T CB -0.242 68.631 68.868 0.009 0.000 0.983 311 T HN 0.268 nan 8.240 nan 0.000 0.482 312 L N 2.187 123.423 121.223 0.023 0.000 2.455 312 L HA 0.345 4.685 4.340 0.000 0.000 0.272 312 L C 0.605 177.504 176.870 0.048 0.000 1.174 312 L CA 0.026 54.892 54.840 0.044 0.000 0.869 312 L CB 0.379 42.471 42.059 0.054 0.000 1.130 312 L HN 0.206 nan 8.230 nan 0.000 0.474 313 L N 3.341 124.601 121.223 0.061 0.000 2.642 313 L HA 0.300 4.640 4.340 0.000 0.000 0.233 313 L C 0.271 177.189 176.870 0.080 0.000 1.077 313 L CA 0.018 54.892 54.840 0.058 0.000 0.879 313 L CB -0.098 41.987 42.059 0.044 0.000 1.151 313 L HN 0.529 nan 8.230 nan 0.000 0.495 314 K N 0.436 120.899 120.400 0.106 0.000 2.482 314 K HA 0.397 4.717 4.320 0.000 0.000 0.251 314 K C -1.774 174.951 176.600 0.208 0.000 0.936 314 K CA -0.492 55.870 56.287 0.125 0.000 0.791 314 K CB 2.844 35.388 32.500 0.073 0.000 1.213 314 K HN -0.261 nan 8.250 nan 0.000 0.428 315 F N 1.422 121.400 119.950 0.047 0.000 2.496 315 F HA 0.398 4.925 4.527 0.000 0.000 0.341 315 F C 0.170 175.993 175.800 0.038 0.000 1.134 315 F CA -0.792 57.243 58.000 0.059 0.000 0.968 315 F CB 1.460 40.533 39.000 0.121 0.000 1.205 315 F HN 0.627 nan 8.300 nan 0.000 0.436 316 G N 5.623 114.169 108.800 -0.423 0.000 2.621 316 G HA2 0.355 4.315 3.960 0.000 0.000 0.306 316 G HA3 0.355 4.315 3.960 0.000 0.000 0.306 316 G C -1.827 172.757 174.900 -0.527 0.000 0.893 316 G CA 0.065 44.931 45.100 -0.390 0.000 1.486 316 G HN 0.667 nan 8.290 nan 0.000 0.477 317 Y N 1.804 121.713 120.300 -0.653 0.000 2.527 317 Y HA 0.313 4.863 4.550 0.000 0.000 0.328 317 Y C -1.454 174.146 175.900 -0.500 0.000 1.216 317 Y CA -1.404 56.316 58.100 -0.634 0.000 1.152 317 Y CB 0.888 38.915 38.460 -0.722 0.000 1.342 317 Y HN 0.604 nan 8.280 nan 0.000 0.465 318 H N 5.586 124.143 119.070 -0.855 0.000 2.661 318 H HA 0.415 4.971 4.556 0.000 0.000 0.290 318 H C -1.077 173.781 175.328 -0.783 0.000 1.082 318 H CA -0.595 55.137 56.048 -0.527 0.000 1.234 318 H CB 0.215 29.781 29.762 -0.326 0.000 1.387 318 H HN 0.369 nan 8.280 nan 0.000 0.476 319 F N 1.304 121.075 119.950 -0.300 0.000 2.602 319 F HA -0.060 4.467 4.527 0.000 0.000 0.385 319 F C 1.623 177.390 175.800 -0.055 0.000 1.063 319 F CA 0.407 58.355 58.000 -0.086 0.000 1.233 319 F CB 0.792 39.868 39.000 0.128 0.000 1.067 319 F HN 0.580 nan 8.300 nan 0.000 0.564 320 T N 1.102 115.729 114.554 0.122 0.000 2.896 320 T HA -0.083 4.267 4.350 0.000 0.000 0.263 320 T C 0.729 175.502 174.700 0.120 0.000 1.050 320 T CA 0.714 62.864 62.100 0.084 0.000 1.140 320 T CB -0.067 68.841 68.868 0.068 0.000 0.877 320 T HN 0.344 nan 8.240 nan 0.000 0.457 321 Q N 1.943 121.852 119.800 0.182 0.000 2.267 321 Q HA 0.228 4.568 4.340 0.000 0.000 0.255 321 Q C 1.050 177.116 176.000 0.110 0.000 0.923 321 Q CA -0.230 55.654 55.803 0.134 0.000 0.925 321 Q CB 1.197 30.018 28.738 0.139 0.000 1.195 321 Q HN 0.239 nan 8.270 nan 0.000 0.417 322 Q N 2.889 122.726 119.800 0.061 0.000 2.096 322 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 322 Q C 1.410 177.407 176.000 -0.004 0.000 0.982 322 Q CA 2.081 57.902 55.803 0.030 0.000 0.850 322 Q CB -0.210 28.540 28.738 0.019 0.000 0.901 322 Q HN 0.887 nan 8.270 nan 0.000 0.422 323 G N 1.361 110.159 108.800 -0.003 0.000 2.587 323 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 323 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 323 G C -1.030 173.816 174.900 -0.089 0.000 1.240 323 G CA 1.089 46.171 45.100 -0.031 0.000 0.794 323 G HN 0.426 nan 8.290 nan 0.000 0.580 324 P HA -0.105 nan 4.420 nan 0.000 0.216 324 P C 1.861 178.783 177.300 -0.629 0.000 1.150 324 P CA 1.301 64.242 63.100 -0.266 0.000 0.843 324 P CB -0.110 31.572 31.700 -0.030 0.000 0.787 325 R N -0.323 119.955 120.500 -0.370 0.000 2.083 325 R HA -0.166 4.174 4.340 0.000 0.000 0.237 325 R C 2.115 178.274 176.300 -0.235 0.000 1.137 325 R CA 1.503 57.425 56.100 -0.296 0.000 0.951 325 R CB -1.064 29.255 30.300 0.032 0.000 0.851 325 R HN 0.109 nan 8.270 nan 0.000 0.434 326 L N 1.103 122.236 121.223 -0.149 0.000 2.093 326 L HA -0.081 4.259 4.340 0.000 0.000 0.208 326 L C 2.197 178.989 176.870 -0.131 0.000 1.085 326 L CA 1.621 56.400 54.840 -0.102 0.000 0.755 326 L CB -0.279 41.742 42.059 -0.063 0.000 0.904 326 L HN 0.081 nan 8.230 nan 0.000 0.435 327 R N -0.428 119.964 120.500 -0.179 0.000 2.096 327 R HA -0.071 4.269 4.340 0.000 0.000 0.235 327 R C 2.256 178.438 176.300 -0.196 0.000 1.127 327 R CA 1.256 57.255 56.100 -0.168 0.000 0.968 327 R CB -0.631 29.567 30.300 -0.170 0.000 0.861 327 R HN 0.522 nan 8.270 nan 0.000 0.440 328 A N 0.220 122.847 122.820 -0.322 0.000 1.929 328 A HA -0.136 4.184 4.320 0.000 0.000 0.216 328 A C 2.164 179.690 177.584 -0.098 0.000 1.176 328 A CA 1.569 53.445 52.037 -0.269 0.000 0.628 328 A CB -0.527 18.177 19.000 -0.493 0.000 0.816 328 A HN 0.292 nan 8.150 nan 0.000 0.444 329 S N 0.249 115.899 115.700 -0.083 0.000 2.368 329 S HA -0.191 4.279 4.470 0.000 0.000 0.225 329 S C 1.919 176.509 174.600 -0.016 0.000 1.030 329 S CA 1.750 59.945 58.200 -0.009 0.000 0.999 329 S CB -0.530 62.666 63.200 -0.006 0.000 0.844 329 S HN 0.621 nan 8.310 nan 0.000 0.459 330 N N 1.640 120.314 118.700 -0.043 0.000 2.188 330 N HA 0.090 4.830 4.740 0.000 0.000 0.184 330 N C 1.864 177.355 175.510 -0.032 0.000 1.018 330 N CA 1.253 54.282 53.050 -0.034 0.000 0.858 330 N CB -0.876 37.586 38.487 -0.043 0.000 0.989 330 N HN 0.509 nan 8.380 nan 0.000 0.426 331 A N 1.130 123.920 122.820 -0.049 0.000 1.877 331 A HA -0.089 4.231 4.320 0.000 0.000 0.216 331 A C 2.139 179.711 177.584 -0.020 0.000 1.186 331 A CA 1.254 53.264 52.037 -0.045 0.000 0.620 331 A CB -0.326 18.630 19.000 -0.074 0.000 0.822 331 A HN 0.087 nan 8.150 nan 0.000 0.443 332 M N -0.961 118.637 119.600 -0.003 0.000 2.175 332 M HA -0.037 4.443 4.480 0.000 0.000 0.264 332 M C 2.264 178.576 176.300 0.020 0.000 1.063 332 M CA 1.320 56.635 55.300 0.025 0.000 1.119 332 M CB -1.210 31.428 32.600 0.064 0.000 1.377 332 M HN 0.449 nan 8.290 nan 0.000 0.415 333 M N -0.389 119.218 119.600 0.012 0.000 2.132 333 M HA -0.223 4.257 4.480 0.000 0.000 0.263 333 M C 1.903 178.206 176.300 0.005 0.000 1.065 333 M CA 1.707 57.013 55.300 0.010 0.000 1.122 333 M CB -0.704 31.899 32.600 0.006 0.000 1.365 333 M HN 0.357 nan 8.290 nan 0.000 0.411 334 N N 0.770 119.469 118.700 -0.002 0.000 2.084 334 N HA -0.186 4.554 4.740 0.000 0.000 0.190 334 N C 1.288 176.798 175.510 -0.001 0.000 1.030 334 N CA 1.830 54.878 53.050 -0.005 0.000 0.849 334 N CB -0.048 38.432 38.487 -0.012 0.000 1.012 334 N HN 0.195 nan 8.380 nan 0.000 0.423 335 N N 0.606 119.306 118.700 0.001 0.000 2.166 335 N HA -0.104 4.636 4.740 0.000 0.000 0.186 335 N C 1.108 176.624 175.510 0.010 0.000 1.019 335 N CA 0.807 53.860 53.050 0.005 0.000 0.856 335 N CB -0.572 37.919 38.487 0.008 0.000 0.993 335 N HN 0.400 nan 8.380 nan 0.000 0.426 336 N N 0.870 119.578 118.700 0.013 0.000 2.244 336 N HA -0.095 4.645 4.740 0.000 0.000 0.183 336 N C 0.669 176.185 175.510 0.011 0.000 1.016 336 N CA 0.764 53.823 53.050 0.015 0.000 0.866 336 N CB -0.089 38.409 38.487 0.019 0.000 0.980 336 N HN 0.248 nan 8.380 nan 0.000 0.430 337 D N 1.102 121.506 120.400 0.008 0.000 2.178 337 D HA -0.030 4.610 4.640 0.000 0.000 0.202 337 D C 2.166 178.468 176.300 0.004 0.000 0.974 337 D CA 0.255 54.258 54.000 0.005 0.000 0.841 337 D CB -0.025 40.777 40.800 0.003 0.000 0.953 337 D HN 0.224 nan 8.370 nan 0.000 0.478 338 L N 0.255 121.480 121.223 0.004 0.000 2.046 338 L HA -0.159 4.181 4.340 0.000 0.000 0.208 338 L C 2.506 179.378 176.870 0.005 0.000 1.077 338 L CA 0.656 55.498 54.840 0.003 0.000 0.747 338 L CB -0.271 41.789 42.059 0.002 0.000 0.896 338 L HN -0.048 nan 8.230 nan 0.000 0.432 339 V N -0.190 119.728 119.914 0.007 0.000 2.332 339 V HA -0.318 3.803 4.120 0.000 0.000 0.248 339 V C 2.577 178.676 176.094 0.008 0.000 1.055 339 V CA 1.815 64.120 62.300 0.008 0.000 1.038 339 V CB -0.682 31.148 31.823 0.011 0.000 0.651 339 V HN 0.434 nan 8.190 nan 0.000 0.450 340 R N 0.105 120.609 120.500 0.007 0.000 2.081 340 R HA -0.142 4.198 4.340 0.000 0.000 0.235 340 R C 2.358 178.661 176.300 0.005 0.000 1.131 340 R CA 1.422 57.526 56.100 0.007 0.000 0.960 340 R CB -0.300 30.003 30.300 0.007 0.000 0.856 340 R HN 0.513 nan 8.270 nan 0.000 0.436 341 K N 0.102 120.504 120.400 0.004 0.000 2.288 341 K HA -0.070 4.250 4.320 0.000 0.000 0.201 341 K C 1.764 178.366 176.600 0.003 0.000 1.048 341 K CA 0.969 57.258 56.287 0.003 0.000 0.956 341 K CB 0.118 32.620 32.500 0.002 0.000 0.746 341 K HN 0.117 nan 8.250 nan 0.000 0.461 342 R N 0.391 120.893 120.500 0.004 0.000 2.334 342 R HA 0.113 4.453 4.340 0.000 0.000 0.212 342 R C 0.496 176.799 176.300 0.004 0.000 0.897 342 R CA -0.283 55.819 56.100 0.003 0.000 1.056 342 R CB 0.276 30.578 30.300 0.003 0.000 1.046 342 R HN -0.008 nan 8.270 nan 0.000 0.513 343 R N 1.774 122.277 120.500 0.005 0.000 2.585 343 R HA 0.025 4.365 4.340 0.000 0.000 0.275 343 R C -0.367 175.936 176.300 0.005 0.000 1.018 343 R CA 0.113 56.217 56.100 0.006 0.000 1.072 343 R CB 0.149 30.453 30.300 0.007 0.000 0.953 343 R HN -0.044 nan 8.270 nan 0.000 0.419 344 L N 0.000 121.226 121.223 0.006 0.000 2.949 344 L HA 0.000 4.340 4.340 0.000 0.000 0.249 344 L CA 0.000 54.843 54.840 0.005 0.000 0.813 344 L CB 0.000 42.062 42.059 0.005 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502