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 2ful_1_B DATA FIRST_RESID 236 DATA SEQUENCE GSPEFVNSEL TQLDEYGEWI LEQAGEDKEN LPSDVELYKK AAELDVLNDP DATA SEQUENCE KIGCVLAQCL FDEDIVNEIA EHNAFFTKIL VTPEYEKNFM GGIERFLGLE DATA SEQUENCE HKDLIPLLPK ILVQLYNNDI ISEEEIMRFG TKSSKKFVPK EVSKKVRRAA DATA SEQUENCE KPFITWLET 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 236 G HA2 0.000 nan 3.960 nan 0.000 0.244 236 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 236 G C 0.000 174.903 174.900 0.005 0.000 0.946 236 G CA 0.000 45.119 45.100 0.031 0.000 0.502 237 S N 0.278 115.981 115.700 0.005 0.000 2.525 237 S HA 0.603 5.074 4.470 0.001 0.000 0.278 237 S C -0.722 173.817 174.600 -0.102 0.000 1.234 237 S CA -0.938 57.243 58.200 -0.032 0.000 1.058 237 S CB 1.436 64.630 63.200 -0.010 0.000 0.983 237 S HN 0.472 nan 8.310 nan 0.000 0.495 238 P HA 0.082 nan 4.420 nan 0.000 0.237 238 P C -0.275 176.714 177.300 -0.519 0.000 1.178 238 P CA 0.229 63.157 63.100 -0.287 0.000 0.766 238 P CB 0.067 31.641 31.700 -0.210 0.000 0.876 239 E N -0.008 119.999 120.200 -0.321 0.000 2.413 239 E HA 0.029 4.380 4.350 0.001 0.000 0.263 239 E C 0.362 176.777 176.600 -0.308 0.000 1.015 239 E CA 0.248 56.481 56.400 -0.279 0.000 0.916 239 E CB 0.307 29.950 29.700 -0.095 0.000 0.947 239 E HN 0.298 nan 8.360 nan 0.000 0.440 240 F N 0.576 120.536 119.950 0.017 0.000 2.721 240 F HA 0.019 4.546 4.527 0.001 0.000 0.301 240 F C 0.953 176.760 175.800 0.012 0.000 1.096 240 F CA -0.396 57.612 58.000 0.014 0.000 1.308 240 F CB 0.738 39.745 39.000 0.012 0.000 1.086 240 F HN 0.212 nan 8.300 nan 0.000 0.587 241 V N -2.259 117.746 119.914 0.152 0.000 3.019 241 V HA 0.549 4.670 4.120 0.001 0.000 0.317 241 V C -0.834 175.291 176.094 0.052 0.000 1.094 241 V CA -1.080 61.276 62.300 0.093 0.000 1.000 241 V CB 1.805 33.675 31.823 0.079 0.000 1.060 241 V HN -0.041 nan 8.190 nan 0.000 0.443 242 N N 1.500 120.224 118.700 0.040 0.000 2.438 242 N HA 0.748 5.489 4.740 0.001 0.000 0.282 242 N C -0.572 174.950 175.510 0.020 0.000 1.037 242 N CA 0.405 53.470 53.050 0.025 0.000 0.942 242 N CB 1.489 39.987 38.487 0.019 0.000 1.136 242 N HN 1.277 nan 8.380 nan 0.000 0.481 243 S N 1.112 116.821 115.700 0.014 0.000 2.615 243 S HA 0.337 4.808 4.470 0.001 0.000 0.269 243 S C 0.527 175.131 174.600 0.006 0.000 1.161 243 S CA -0.763 57.444 58.200 0.010 0.000 0.817 243 S CB 1.071 64.278 63.200 0.013 0.000 1.131 243 S HN 0.504 nan 8.310 nan 0.000 0.467 244 E N 0.264 120.465 120.200 0.002 0.000 2.097 244 E HA -0.140 4.210 4.350 0.001 0.000 0.196 244 E C 1.554 178.157 176.600 0.005 0.000 1.000 244 E CA 1.713 58.112 56.400 -0.002 0.000 0.804 244 E CB -0.505 29.191 29.700 -0.007 0.000 0.740 244 E HN 0.540 nan 8.360 nan 0.000 0.454 245 L N 0.445 121.674 121.223 0.010 0.000 2.072 245 L HA -0.129 4.212 4.340 0.001 0.000 0.205 245 L C 2.893 179.777 176.870 0.024 0.000 1.079 245 L CA 1.511 56.361 54.840 0.018 0.000 0.752 245 L CB -0.678 41.391 42.059 0.015 0.000 0.906 245 L HN 0.293 nan 8.230 nan 0.000 0.436 246 T N -3.491 111.075 114.554 0.019 0.000 2.995 246 T HA -0.174 4.177 4.350 0.001 0.000 0.269 246 T C 1.725 176.442 174.700 0.028 0.000 1.091 246 T CA 0.860 62.972 62.100 0.019 0.000 1.128 246 T CB -0.116 68.759 68.868 0.012 0.000 0.891 246 T HN 0.339 nan 8.240 nan 0.000 0.492 247 Q N 0.500 120.314 119.800 0.023 0.000 2.079 247 Q HA 0.106 4.447 4.340 0.001 0.000 0.200 247 Q C 2.376 178.410 176.000 0.058 0.000 0.974 247 Q CA 1.360 57.176 55.803 0.022 0.000 0.840 247 Q CB -0.390 28.344 28.738 -0.006 0.000 0.898 247 Q HN 0.511 nan 8.270 nan 0.000 0.430 248 L N 0.346 121.606 121.223 0.061 0.000 2.046 248 L HA -0.217 4.124 4.340 0.001 0.000 0.208 248 L C 2.028 178.985 176.870 0.145 0.000 1.077 248 L CA 1.245 56.153 54.840 0.114 0.000 0.747 248 L CB -0.316 41.793 42.059 0.083 0.000 0.896 248 L HN 0.230 nan 8.230 nan 0.000 0.432 249 D N -0.195 120.260 120.400 0.091 0.000 2.144 249 D HA -0.238 4.403 4.640 0.001 0.000 0.199 249 D C 2.063 178.418 176.300 0.092 0.000 0.984 249 D CA 0.982 55.027 54.000 0.076 0.000 0.834 249 D CB 0.197 41.020 40.800 0.038 0.000 0.955 249 D HN 0.165 nan 8.370 nan 0.000 0.465 250 E N -1.109 119.150 120.200 0.098 0.000 2.077 250 E HA -0.221 4.129 4.350 0.001 0.000 0.193 250 E C 1.819 178.540 176.600 0.202 0.000 0.989 250 E CA 1.003 57.471 56.400 0.114 0.000 0.800 250 E CB -0.493 29.253 29.700 0.076 0.000 0.746 250 E HN 0.451 nan 8.360 nan 0.000 0.452 251 Y N 0.122 120.466 120.300 0.073 0.000 2.114 251 Y HA -0.038 4.513 4.550 0.001 0.000 0.284 251 Y C 2.143 178.176 175.900 0.222 0.000 1.143 251 Y CA 2.088 60.262 58.100 0.124 0.000 1.135 251 Y CB -0.874 37.626 38.460 0.067 0.000 0.980 251 Y HN 0.104 nan 8.280 nan 0.000 0.499 252 G N -0.021 108.843 108.800 0.107 0.000 2.446 252 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 252 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 252 G C 1.547 176.441 174.900 -0.009 0.000 1.168 252 G CA 1.020 46.115 45.100 -0.009 0.000 0.771 252 G HN 0.374 nan 8.290 nan 0.000 0.551 253 E N -0.241 119.988 120.200 0.048 0.000 2.150 253 E HA -0.119 4.232 4.350 0.001 0.000 0.193 253 E C 1.957 178.586 176.600 0.049 0.000 0.985 253 E CA 0.673 57.092 56.400 0.032 0.000 0.814 253 E CB -0.334 29.389 29.700 0.038 0.000 0.752 253 E HN 0.723 nan 8.360 nan 0.000 0.466 254 W N 1.748 123.000 121.300 -0.080 0.000 2.355 254 W HA -0.157 4.503 4.660 0.001 0.000 0.309 254 W C 1.955 178.395 176.519 -0.131 0.000 1.206 254 W CA 1.470 58.765 57.345 -0.083 0.000 1.284 254 W CB -0.413 29.018 29.460 -0.050 0.000 1.145 254 W HN -0.073 nan 8.180 nan 0.000 0.502 255 I N 0.552 120.977 120.570 -0.243 0.000 2.163 255 I HA -0.376 3.795 4.170 0.001 0.000 0.243 255 I C 2.493 178.363 176.117 -0.412 0.000 1.085 255 I CA 1.624 62.611 61.300 -0.522 0.000 1.347 255 I CB -0.882 36.900 38.000 -0.363 0.000 1.044 255 I HN 0.052 nan 8.210 nan 0.000 0.408 256 L N 0.171 121.248 121.223 -0.242 0.000 2.046 256 L HA -0.218 4.123 4.340 0.001 0.000 0.208 256 L C 2.618 179.382 176.870 -0.176 0.000 1.077 256 L CA 1.453 56.191 54.840 -0.169 0.000 0.747 256 L CB -0.568 41.436 42.059 -0.091 0.000 0.896 256 L HN 0.320 nan 8.230 nan 0.000 0.432 257 E N -0.439 119.647 120.200 -0.190 0.000 2.106 257 E HA -0.217 4.134 4.350 0.001 0.000 0.192 257 E C 2.236 178.695 176.600 -0.234 0.000 0.984 257 E CA 0.815 57.114 56.400 -0.167 0.000 0.806 257 E CB 0.211 29.841 29.700 -0.117 0.000 0.750 257 E HN 0.411 nan 8.360 nan 0.000 0.458 258 Q N -0.271 119.287 119.800 -0.405 0.000 2.172 258 Q HA -0.073 4.268 4.340 0.001 0.000 0.200 258 Q C 1.986 177.803 176.000 -0.305 0.000 0.964 258 Q CA 1.231 56.774 55.803 -0.433 0.000 0.855 258 Q CB -0.094 28.172 28.738 -0.787 0.000 0.918 258 Q HN 0.323 nan 8.270 nan 0.000 0.444 259 A N 0.303 122.950 122.820 -0.289 0.000 1.898 259 A HA 0.297 4.618 4.320 0.001 0.000 0.214 259 A C 1.116 178.620 177.584 -0.133 0.000 1.183 259 A CA 1.343 53.254 52.037 -0.210 0.000 0.622 259 A CB -0.573 18.303 19.000 -0.206 0.000 0.824 259 A HN 0.417 nan 8.150 nan 0.000 0.444 260 G N -1.300 107.431 108.800 -0.114 0.000 2.781 260 G HA2 -0.143 3.818 3.960 0.001 0.000 0.683 260 G HA3 -0.143 3.818 3.960 0.001 0.000 0.683 260 G C 0.161 175.033 174.900 -0.048 0.000 1.390 260 G CA 0.050 45.106 45.100 -0.072 0.000 0.850 260 G HN 0.157 nan 8.290 nan 0.000 0.557 261 E N 0.034 120.218 120.200 -0.027 0.000 2.110 261 E HA -0.090 4.261 4.350 0.001 0.000 0.193 261 E C 1.553 178.157 176.600 0.007 0.000 0.988 261 E CA 1.623 58.020 56.400 -0.004 0.000 0.804 261 E CB -0.044 29.658 29.700 0.002 0.000 0.745 261 E HN 0.565 nan 8.360 nan 0.000 0.458 262 D N 0.389 120.787 120.400 -0.003 0.000 2.325 262 D HA -0.004 4.637 4.640 0.001 0.000 0.225 262 D C 0.153 176.452 176.300 -0.001 0.000 1.096 262 D CA 0.009 54.011 54.000 0.005 0.000 0.844 262 D CB 0.361 41.161 40.800 0.000 0.000 0.925 262 D HN -0.044 nan 8.370 nan 0.000 0.513 263 K N 1.004 121.393 120.400 -0.019 0.000 3.088 263 K HA -0.203 4.118 4.320 0.001 0.000 0.273 263 K C 1.209 177.784 176.600 -0.042 0.000 1.111 263 K CA 0.678 56.942 56.287 -0.038 0.000 0.803 263 K CB -1.554 30.938 32.500 -0.014 0.000 1.226 263 K HN 0.474 nan 8.250 nan 0.000 0.485 264 E N 0.200 120.375 120.200 -0.041 0.000 2.285 264 E HA -0.096 4.255 4.350 0.001 0.000 0.194 264 E C 0.464 177.031 176.600 -0.056 0.000 0.997 264 E CA 0.781 57.157 56.400 -0.040 0.000 0.845 264 E CB 0.015 29.696 29.700 -0.031 0.000 0.782 264 E HN 0.318 nan 8.360 nan 0.000 0.491 265 N N 1.031 119.685 118.700 -0.076 0.000 2.328 265 N HA 0.134 4.875 4.740 0.001 0.000 0.247 265 N C -0.213 175.214 175.510 -0.138 0.000 1.165 265 N CA -0.352 52.640 53.050 -0.096 0.000 0.873 265 N CB 0.471 38.901 38.487 -0.096 0.000 1.125 265 N HN 0.101 nan 8.380 nan 0.000 0.513 266 L N 2.537 123.681 121.223 -0.132 0.000 2.540 266 L HA 0.129 4.469 4.340 0.001 0.000 0.276 266 L C -1.977 174.791 176.870 -0.170 0.000 1.212 266 L CA -0.746 53.991 54.840 -0.172 0.000 0.893 266 L CB 0.023 42.012 42.059 -0.117 0.000 1.138 266 L HN 0.011 nan 8.230 nan 0.000 0.491 267 P HA 0.086 nan 4.420 nan 0.000 0.267 267 P C -0.846 176.398 177.300 -0.093 0.000 1.200 267 P CA -0.221 62.786 63.100 -0.155 0.000 0.772 267 P CB 0.364 31.949 31.700 -0.192 0.000 0.855 268 S N 0.955 116.630 115.700 -0.042 0.000 2.576 268 S HA 0.014 4.485 4.470 0.001 0.000 0.272 268 S C 0.823 175.376 174.600 -0.079 0.000 1.352 268 S CA -0.137 58.033 58.200 -0.049 0.000 1.021 268 S CB 0.278 63.468 63.200 -0.017 0.000 0.887 268 S HN 0.343 nan 8.310 nan 0.000 0.542 269 D N 1.019 121.346 120.400 -0.121 0.000 2.149 269 D HA -0.084 4.557 4.640 0.001 0.000 0.198 269 D C 1.975 178.255 176.300 -0.033 0.000 0.990 269 D CA 0.910 54.772 54.000 -0.231 0.000 0.839 269 D CB -0.579 40.135 40.800 -0.144 0.000 0.948 269 D HN 0.372 nan 8.370 nan 0.000 0.460 270 V N 1.105 121.041 119.914 0.038 0.000 2.295 270 V HA -0.240 3.880 4.120 0.001 0.000 0.246 270 V C 2.290 178.479 176.094 0.159 0.000 1.049 270 V CA 1.705 64.069 62.300 0.107 0.000 1.024 270 V CB -0.422 31.439 31.823 0.063 0.000 0.648 270 V HN 0.219 nan 8.190 nan 0.000 0.447 271 E N -0.102 120.176 120.200 0.130 0.000 2.077 271 E HA -0.188 4.162 4.350 0.001 0.000 0.193 271 E C 2.247 179.020 176.600 0.288 0.000 0.989 271 E CA 1.213 57.736 56.400 0.204 0.000 0.800 271 E CB -0.210 29.631 29.700 0.235 0.000 0.746 271 E HN 0.509 nan 8.360 nan 0.000 0.452 272 L N -0.121 121.241 121.223 0.231 0.000 2.046 272 L HA -0.221 4.120 4.340 0.001 0.000 0.208 272 L C 2.489 179.630 176.870 0.452 0.000 1.077 272 L CA 1.280 56.298 54.840 0.296 0.000 0.747 272 L CB -0.443 41.485 42.059 -0.218 0.000 0.896 272 L HN 0.201 nan 8.230 nan 0.000 0.432 273 Y N 0.834 121.344 120.300 0.350 0.000 2.184 273 Y HA -0.206 4.345 4.550 0.001 0.000 0.290 273 Y C 2.604 178.596 175.900 0.154 0.000 1.129 273 Y CA 1.514 59.832 58.100 0.364 0.000 1.144 273 Y CB 0.031 38.685 38.460 0.323 0.000 0.995 273 Y HN -0.031 nan 8.280 nan 0.000 0.513 274 K N -0.193 120.353 120.400 0.243 0.000 2.097 274 K HA -0.220 4.101 4.320 0.001 0.000 0.206 274 K C 2.058 178.618 176.600 -0.067 0.000 1.049 274 K CA 1.614 57.956 56.287 0.092 0.000 0.933 274 K CB -0.131 32.433 32.500 0.106 0.000 0.717 274 K HN 0.051 nan 8.250 nan 0.000 0.442 275 K N 1.126 121.464 120.400 -0.103 0.000 2.097 275 K HA -0.038 4.283 4.320 0.001 0.000 0.205 275 K C 1.833 178.280 176.600 -0.255 0.000 1.050 275 K CA 1.243 57.348 56.287 -0.304 0.000 0.938 275 K CB -0.225 31.808 32.500 -0.778 0.000 0.718 275 K HN 0.120 nan 8.250 nan 0.000 0.442 276 A N 0.530 123.195 122.820 -0.260 0.000 1.933 276 A HA -0.083 4.237 4.320 0.001 0.000 0.218 276 A C 2.345 179.669 177.584 -0.432 0.000 1.175 276 A CA 2.001 53.675 52.037 -0.605 0.000 0.628 276 A CB -0.999 17.622 19.000 -0.632 0.000 0.814 276 A HN 0.404 nan 8.150 nan 0.000 0.444 277 A N -0.408 122.191 122.820 -0.369 0.000 1.898 277 A HA -0.165 4.155 4.320 0.001 0.000 0.216 277 A C 2.046 179.524 177.584 -0.178 0.000 1.181 277 A CA 1.735 53.617 52.037 -0.258 0.000 0.620 277 A CB -0.548 18.344 19.000 -0.181 0.000 0.819 277 A HN 0.674 nan 8.150 nan 0.000 0.442 278 E N -0.119 119.979 120.200 -0.171 0.000 2.085 278 E HA -0.151 4.200 4.350 0.001 0.000 0.194 278 E C 1.504 178.020 176.600 -0.140 0.000 0.994 278 E CA 1.144 57.460 56.400 -0.140 0.000 0.801 278 E CB -0.171 29.435 29.700 -0.156 0.000 0.743 278 E HN 0.611 nan 8.360 nan 0.000 0.453 279 L N 0.529 121.644 121.223 -0.180 0.000 2.591 279 L HA 0.038 4.379 4.340 0.001 0.000 0.228 279 L C 0.274 177.060 176.870 -0.139 0.000 1.133 279 L CA 0.054 54.806 54.840 -0.147 0.000 0.880 279 L CB 0.061 42.038 42.059 -0.138 0.000 1.033 279 L HN 0.163 nan 8.230 nan 0.000 0.450 280 D N 0.225 120.532 120.400 -0.155 0.000 2.699 280 D HA -0.145 4.496 4.640 0.001 0.000 0.239 280 D C 0.734 176.955 176.300 -0.131 0.000 1.136 280 D CA 0.901 54.826 54.000 -0.124 0.000 0.668 280 D CB -0.729 40.025 40.800 -0.077 0.000 1.060 280 D HN 0.235 nan 8.370 nan 0.000 0.429 281 V N -2.867 116.924 119.914 -0.205 0.000 3.528 281 V HA 0.283 4.404 4.120 0.001 0.000 0.294 281 V C 2.346 178.343 176.094 -0.162 0.000 1.404 281 V CA 0.026 62.211 62.300 -0.193 0.000 1.065 281 V CB -0.133 31.531 31.823 -0.265 0.000 0.904 281 V HN 0.253 nan 8.190 nan 0.000 0.435 282 L N 2.494 123.609 121.223 -0.180 0.000 2.131 282 L HA -0.098 4.243 4.340 0.001 0.000 0.210 282 L C 2.407 179.323 176.870 0.077 0.000 1.092 282 L CA 2.064 56.842 54.840 -0.104 0.000 0.759 282 L CB -0.555 41.389 42.059 -0.192 0.000 0.903 282 L HN 0.674 nan 8.230 nan 0.000 0.435 283 N N -1.798 116.929 118.700 0.044 0.000 2.449 283 N HA -0.074 4.667 4.740 0.001 0.000 0.191 283 N C -0.052 175.514 175.510 0.094 0.000 1.161 283 N CA 0.214 53.327 53.050 0.106 0.000 0.863 283 N CB -0.299 38.212 38.487 0.039 0.000 0.980 283 N HN 0.131 nan 8.380 nan 0.000 0.458 284 D N 0.339 120.757 120.400 0.031 0.000 2.414 284 D HA 0.306 4.946 4.640 0.001 0.000 0.232 284 D C -1.916 174.175 176.300 -0.348 0.000 1.070 284 D CA -2.277 51.662 54.000 -0.101 0.000 0.839 284 D CB 2.093 42.852 40.800 -0.069 0.000 1.079 284 D HN -0.129 nan 8.370 nan 0.000 0.521 285 P HA -0.126 nan 4.420 nan 0.000 0.218 285 P C 0.792 177.794 177.300 -0.496 0.000 1.146 285 P CA 1.134 63.492 63.100 -1.236 0.000 0.813 285 P CB 0.307 31.582 31.700 -0.707 0.000 0.778 286 K N -0.929 119.342 120.400 -0.215 0.000 2.504 286 K HA -0.024 4.297 4.320 0.001 0.000 0.195 286 K C 1.930 178.543 176.600 0.022 0.000 1.036 286 K CA 0.347 56.612 56.287 -0.036 0.000 0.984 286 K CB -0.561 31.945 32.500 0.009 0.000 0.788 286 K HN 0.227 nan 8.250 nan 0.000 0.488 287 I N 0.833 121.408 120.570 0.008 0.000 2.335 287 I HA -0.239 3.932 4.170 0.001 0.000 0.251 287 I C 1.993 178.237 176.117 0.211 0.000 1.129 287 I CA 1.351 62.727 61.300 0.128 0.000 1.402 287 I CB -0.230 37.839 38.000 0.114 0.000 1.069 287 I HN 0.216 nan 8.210 nan 0.000 0.424 288 G N -0.280 108.639 108.800 0.199 0.000 2.422 288 G HA2 -0.338 3.622 3.960 0.001 0.000 0.218 288 G HA3 -0.338 3.622 3.960 0.001 0.000 0.218 288 G C 1.832 176.807 174.900 0.126 0.000 1.146 288 G CA 0.851 46.113 45.100 0.270 0.000 0.769 288 G HN 0.547 nan 8.290 nan 0.000 0.547 289 C N -0.073 119.263 119.300 0.060 0.000 2.446 289 C HA 0.034 4.495 4.460 0.001 0.000 0.277 289 C C 3.078 178.071 174.990 0.006 0.000 1.275 289 C CA 1.091 60.100 59.018 -0.014 0.000 1.727 289 C CB -0.946 26.846 27.740 0.087 0.000 2.010 289 C HN 0.251 nan 8.230 nan 0.000 0.486 290 V N 1.126 121.091 119.914 0.084 0.000 2.261 290 V HA -0.219 3.902 4.120 0.001 0.000 0.246 290 V C 2.442 178.570 176.094 0.056 0.000 1.047 290 V CA 2.284 64.643 62.300 0.099 0.000 1.015 290 V CB -0.744 31.195 31.823 0.193 0.000 0.642 290 V HN 0.577 nan 8.190 nan 0.000 0.446 291 L N 0.247 121.550 121.223 0.134 0.000 2.042 291 L HA -0.199 4.142 4.340 0.001 0.000 0.210 291 L C 2.660 179.466 176.870 -0.107 0.000 1.076 291 L CA 1.756 56.669 54.840 0.122 0.000 0.749 291 L CB -0.763 41.554 42.059 0.429 0.000 0.893 291 L HN 0.371 nan 8.230 nan 0.000 0.432 292 A N -0.940 121.748 122.820 -0.219 0.000 2.067 292 A HA -0.200 4.121 4.320 0.001 0.000 0.219 292 A C 2.117 179.532 177.584 -0.282 0.000 1.158 292 A CA 1.309 53.082 52.037 -0.439 0.000 0.661 292 A CB -0.301 18.102 19.000 -0.995 0.000 0.801 292 A HN 0.539 nan 8.150 nan 0.000 0.452 293 Q N -2.167 117.541 119.800 -0.153 0.000 2.408 293 Q HA 0.059 4.399 4.340 0.001 0.000 0.205 293 Q C 1.363 177.347 176.000 -0.027 0.000 0.919 293 Q CA 0.656 56.460 55.803 0.000 0.000 0.932 293 Q CB 0.168 28.948 28.738 0.069 0.000 1.058 293 Q HN 0.732 nan 8.270 nan 0.000 0.517 294 C N -0.810 118.388 119.300 -0.170 0.000 2.964 294 C HA 0.228 4.688 4.460 0.001 0.000 0.358 294 C C 1.986 176.780 174.990 -0.328 0.000 1.289 294 C CA -0.209 58.698 59.018 -0.186 0.000 1.856 294 C CB 0.015 27.653 27.740 -0.170 0.000 2.488 294 C HN 0.424 nan 8.230 nan 0.000 0.604 295 L N -0.238 120.608 121.223 -0.627 0.000 2.341 295 L HA 0.170 4.511 4.340 0.001 0.000 0.214 295 L C -0.105 176.333 176.870 -0.721 0.000 1.115 295 L CA 1.044 55.377 54.840 -0.845 0.000 0.820 295 L CB -0.143 41.119 42.059 -1.329 0.000 0.944 295 L HN 0.210 nan 8.230 nan 0.000 0.452 296 F N -0.393 119.440 119.950 -0.194 0.000 2.556 296 F HA 0.441 4.969 4.527 0.002 0.000 0.327 296 F C 0.120 175.855 175.800 -0.108 0.000 1.059 296 F CA -1.741 56.115 58.000 -0.240 0.000 0.953 296 F CB 1.153 39.841 39.000 -0.520 0.000 1.227 296 F HN -0.118 nan 8.300 nan 0.000 0.478 297 D N -1.041 119.485 120.400 0.209 0.000 3.096 297 D HA 0.143 4.784 4.640 0.001 0.000 0.277 297 D C 0.794 177.189 176.300 0.159 0.000 1.256 297 D CA -0.431 53.685 54.000 0.193 0.000 1.044 297 D CB -0.261 40.609 40.800 0.118 0.000 1.318 297 D HN 0.436 nan 8.370 nan 0.000 0.622 298 E N -0.032 120.207 120.200 0.065 0.000 2.265 298 E HA -0.181 4.170 4.350 0.001 0.000 0.196 298 E C -0.184 176.444 176.600 0.047 0.000 0.996 298 E CA 1.078 57.503 56.400 0.041 0.000 0.832 298 E CB -0.469 29.250 29.700 0.032 0.000 0.756 298 E HN 0.401 nan 8.360 nan 0.000 0.491 299 D N 1.116 121.548 120.400 0.053 0.000 2.370 299 D HA 0.115 4.756 4.640 0.001 0.000 0.230 299 D C 1.600 177.912 176.300 0.020 0.000 1.143 299 D CA -0.177 53.843 54.000 0.034 0.000 0.834 299 D CB -0.099 40.723 40.800 0.036 0.000 0.944 299 D HN 0.268 nan 8.370 nan 0.000 0.504 300 I N 0.222 120.795 120.570 0.005 0.000 2.185 300 I HA -0.349 3.822 4.170 0.001 0.000 0.246 300 I C 1.862 177.859 176.117 -0.199 0.000 1.088 300 I CA 1.223 62.435 61.300 -0.146 0.000 1.347 300 I CB 0.247 38.126 38.000 -0.202 0.000 1.041 300 I HN -0.130 nan 8.210 nan 0.000 0.415 301 V N 1.368 121.214 119.914 -0.115 0.000 2.392 301 V HA -0.318 3.803 4.120 0.001 0.000 0.249 301 V C 1.672 177.717 176.094 -0.082 0.000 1.059 301 V CA 2.648 64.883 62.300 -0.109 0.000 1.051 301 V CB -1.126 30.653 31.823 -0.074 0.000 0.658 301 V HN 0.560 nan 8.190 nan 0.000 0.455 302 N N -0.812 117.860 118.700 -0.048 0.000 2.398 302 N HA -0.009 4.732 4.740 0.001 0.000 0.188 302 N C 1.474 176.984 175.510 -0.000 0.000 1.122 302 N CA 0.385 53.421 53.050 -0.023 0.000 0.866 302 N CB 0.199 38.679 38.487 -0.012 0.000 0.970 302 N HN 0.580 nan 8.380 nan 0.000 0.462 303 E N 0.123 120.334 120.200 0.018 0.000 2.364 303 E HA 0.174 4.525 4.350 0.001 0.000 0.203 303 E C 1.422 178.164 176.600 0.236 0.000 0.888 303 E CA -0.082 56.408 56.400 0.150 0.000 0.989 303 E CB 0.371 30.264 29.700 0.320 0.000 0.985 303 E HN 0.209 nan 8.360 nan 0.000 0.499 304 I N 1.012 121.560 120.570 -0.035 0.000 2.567 304 I HA -0.156 4.014 4.170 0.001 0.000 0.257 304 I C 1.578 177.840 176.117 0.243 0.000 1.184 304 I CA 0.778 62.056 61.300 -0.036 0.000 1.451 304 I CB 0.236 38.005 38.000 -0.386 0.000 1.089 304 I HN 0.021 nan 8.210 nan 0.000 0.441 305 A N -0.613 122.281 122.820 0.124 0.000 2.500 305 A HA 0.193 4.514 4.320 0.001 0.000 0.267 305 A C 1.160 178.781 177.584 0.062 0.000 1.290 305 A CA -0.145 51.956 52.037 0.107 0.000 0.928 305 A CB -0.128 18.889 19.000 0.028 0.000 1.066 305 A HN 0.284 nan 8.150 nan 0.000 0.516 306 E N 0.212 120.430 120.200 0.029 0.000 2.451 306 E HA 0.101 4.452 4.350 0.001 0.000 0.194 306 E C -0.423 175.923 176.600 -0.424 0.000 1.027 306 E CA 0.110 56.394 56.400 -0.193 0.000 0.914 306 E CB -0.014 29.536 29.700 -0.249 0.000 1.054 306 E HN 0.707 nan 8.360 nan 0.000 0.461 307 H N -0.287 118.770 119.070 -0.022 0.000 2.767 307 H HA 0.250 4.807 4.556 0.001 0.000 0.235 307 H C 0.585 175.824 175.328 -0.149 0.000 1.256 307 H CA -0.319 55.609 56.048 -0.199 0.000 0.957 307 H CB 0.436 29.855 29.762 -0.573 0.000 2.117 307 H HN -0.014 nan 8.280 nan 0.000 0.602 308 N N 1.668 120.412 118.700 0.073 0.000 2.058 308 N HA -0.109 4.632 4.740 0.001 0.000 0.191 308 N C 2.154 177.718 175.510 0.090 0.000 1.037 308 N CA 1.516 54.636 53.050 0.117 0.000 0.848 308 N CB -0.061 38.467 38.487 0.069 0.000 1.021 308 N HN 0.404 nan 8.380 nan 0.000 0.422 309 A N 0.540 123.392 122.820 0.053 0.000 1.902 309 A HA -0.137 4.184 4.320 0.001 0.000 0.217 309 A C 2.140 179.761 177.584 0.061 0.000 1.181 309 A CA 1.056 53.115 52.037 0.036 0.000 0.623 309 A CB -0.987 18.020 19.000 0.013 0.000 0.818 309 A HN 0.307 nan 8.150 nan 0.000 0.443 310 F N -0.022 119.883 119.950 -0.074 0.000 2.069 310 F HA -0.189 4.339 4.527 0.001 0.000 0.298 310 F C 1.846 177.666 175.800 0.033 0.000 1.113 310 F CA 1.746 59.710 58.000 -0.061 0.000 1.214 310 F CB -0.506 38.409 39.000 -0.141 0.000 0.978 310 F HN 0.208 nan 8.300 nan 0.000 0.474 311 F N 0.651 120.591 119.950 -0.016 0.000 2.216 311 F HA -0.126 4.402 4.527 0.001 0.000 0.300 311 F C 2.635 178.319 175.800 -0.193 0.000 1.085 311 F CA 1.611 59.496 58.000 -0.190 0.000 1.326 311 F CB -1.742 37.194 39.000 -0.107 0.000 1.027 311 F HN -0.072 nan 8.300 nan 0.000 0.497 312 T N -0.298 114.290 114.554 0.057 0.000 2.788 312 T HA -0.179 4.171 4.350 0.001 0.000 0.268 312 T C 1.960 176.616 174.700 -0.072 0.000 1.044 312 T CA 1.343 63.432 62.100 -0.018 0.000 1.139 312 T CB -0.157 68.702 68.868 -0.016 0.000 0.867 312 T HN 0.230 nan 8.240 nan 0.000 0.454 313 K N 0.280 120.623 120.400 -0.095 0.000 2.243 313 K HA 0.115 4.436 4.320 0.001 0.000 0.201 313 K C 2.109 178.664 176.600 -0.075 0.000 1.051 313 K CA 0.797 57.017 56.287 -0.111 0.000 0.970 313 K CB 0.000 32.382 32.500 -0.198 0.000 0.755 313 K HN 0.471 nan 8.250 nan 0.000 0.465 314 I N -2.414 118.064 120.570 -0.152 0.000 3.339 314 I HA 0.051 4.221 4.170 0.001 0.000 0.285 314 I C 0.460 176.423 176.117 -0.256 0.000 1.201 314 I CA 0.461 61.658 61.300 -0.171 0.000 1.434 314 I CB 0.173 38.009 38.000 -0.274 0.000 1.152 314 I HN -0.185 nan 8.210 nan 0.000 0.443 315 L N 3.155 124.266 121.223 -0.187 0.000 2.423 315 L HA 0.235 4.576 4.340 0.001 0.000 0.249 315 L C 1.161 177.863 176.870 -0.280 0.000 1.276 315 L CA -0.514 54.224 54.840 -0.171 0.000 1.199 315 L CB 0.495 42.495 42.059 -0.100 0.000 1.407 315 L HN 0.285 nan 8.230 nan 0.000 0.410 316 V N -1.836 117.700 119.914 -0.630 0.000 3.541 316 V HA 0.105 4.226 4.120 0.001 0.000 0.267 316 V C 0.963 176.920 176.094 -0.228 0.000 1.213 316 V CA 0.722 62.770 62.300 -0.420 0.000 1.149 316 V CB -0.464 31.085 31.823 -0.455 0.000 0.822 316 V HN 0.716 nan 8.190 nan 0.000 0.462 317 T N -4.869 109.624 114.554 -0.102 0.000 2.841 317 T HA 0.574 4.925 4.350 0.001 0.000 0.296 317 T C -2.619 172.171 174.700 0.150 0.000 1.166 317 T CA -1.281 60.871 62.100 0.088 0.000 1.007 317 T CB 1.697 70.681 68.868 0.194 0.000 1.253 317 T HN -0.049 nan 8.240 nan 0.000 0.511 318 P HA 0.004 nan 4.420 nan 0.000 0.222 318 P C 1.232 178.617 177.300 0.143 0.000 1.147 318 P CA 0.830 63.996 63.100 0.110 0.000 0.790 318 P CB 0.159 31.911 31.700 0.086 0.000 0.780 319 E N -1.152 119.148 120.200 0.167 0.000 2.106 319 E HA -0.183 4.167 4.350 0.001 0.000 0.192 319 E C 1.588 178.265 176.600 0.128 0.000 0.984 319 E CA 1.294 57.774 56.400 0.133 0.000 0.806 319 E CB -0.910 28.840 29.700 0.083 0.000 0.750 319 E HN 0.296 nan 8.360 nan 0.000 0.458 320 Y N 0.791 121.124 120.300 0.056 0.000 2.181 320 Y HA -0.145 4.406 4.550 0.001 0.000 0.288 320 Y C 2.217 178.150 175.900 0.055 0.000 1.146 320 Y CA 1.575 59.708 58.100 0.054 0.000 1.164 320 Y CB -0.028 38.446 38.460 0.023 0.000 0.982 320 Y HN 0.133 nan 8.280 nan 0.000 0.515 321 E N 0.327 120.640 120.200 0.189 0.000 2.051 321 E HA -0.248 4.103 4.350 0.001 0.000 0.192 321 E C 2.108 178.768 176.600 0.100 0.000 0.991 321 E CA 1.257 57.712 56.400 0.091 0.000 0.799 321 E CB -0.167 29.561 29.700 0.047 0.000 0.748 321 E HN 0.345 nan 8.360 nan 0.000 0.449 322 K N 0.922 121.391 120.400 0.115 0.000 2.063 322 K HA -0.186 4.134 4.320 0.001 0.000 0.208 322 K C 1.916 178.544 176.600 0.047 0.000 1.048 322 K CA 1.312 57.673 56.287 0.124 0.000 0.928 322 K CB 0.009 32.626 32.500 0.194 0.000 0.713 322 K HN 0.046 nan 8.250 nan 0.000 0.442 323 N N 0.014 118.771 118.700 0.095 0.000 2.188 323 N HA -0.158 4.582 4.740 0.001 0.000 0.184 323 N C 1.725 177.156 175.510 -0.132 0.000 1.018 323 N CA 1.056 54.119 53.050 0.022 0.000 0.858 323 N CB -0.195 38.355 38.487 0.105 0.000 0.989 323 N HN 0.181 nan 8.380 nan 0.000 0.426 324 F N 1.883 121.740 119.950 -0.154 0.000 2.095 324 F HA -0.153 4.375 4.527 0.001 0.000 0.298 324 F C 2.337 177.957 175.800 -0.299 0.000 1.104 324 F CA 1.244 59.127 58.000 -0.194 0.000 1.232 324 F CB -0.055 38.820 39.000 -0.208 0.000 0.987 324 F HN -0.083 nan 8.300 nan 0.000 0.475 325 M N 0.394 119.886 119.600 -0.180 0.000 2.159 325 M HA -0.088 4.392 4.480 0.001 0.000 0.263 325 M C 2.569 178.528 176.300 -0.567 0.000 1.063 325 M CA 1.460 56.477 55.300 -0.472 0.000 1.110 325 M CB -2.317 29.982 32.600 -0.502 0.000 1.374 325 M HN 0.311 nan 8.290 nan 0.000 0.411 326 G N -0.296 108.005 108.800 -0.831 0.000 2.422 326 G HA2 -0.105 3.856 3.960 0.001 0.000 0.218 326 G HA3 -0.105 3.856 3.960 0.001 0.000 0.218 326 G C 1.597 176.113 174.900 -0.639 0.000 1.146 326 G CA 1.024 45.230 45.100 -1.490 0.000 0.769 326 G HN 0.551 nan 8.290 nan 0.000 0.547 327 G N 1.123 109.626 108.800 -0.496 0.000 2.402 327 G HA2 -0.146 3.815 3.960 0.001 0.000 0.216 327 G HA3 -0.146 3.815 3.960 0.001 0.000 0.216 327 G C 1.657 176.436 174.900 -0.202 0.000 1.162 327 G CA 0.782 45.719 45.100 -0.272 0.000 0.777 327 G HN 0.306 nan 8.290 nan 0.000 0.539 328 I N 1.131 121.492 120.570 -0.348 0.000 2.208 328 I HA -0.143 4.028 4.170 0.001 0.000 0.245 328 I C 2.481 178.636 176.117 0.063 0.000 1.097 328 I CA 1.358 62.553 61.300 -0.174 0.000 1.363 328 I CB -1.014 36.793 38.000 -0.321 0.000 1.051 328 I HN 0.371 nan 8.210 nan 0.000 0.413 329 E N 0.989 121.223 120.200 0.058 0.000 2.077 329 E HA -0.218 4.133 4.350 0.001 0.000 0.193 329 E C 2.387 179.090 176.600 0.171 0.000 0.989 329 E CA 1.094 57.628 56.400 0.224 0.000 0.800 329 E CB 0.106 29.995 29.700 0.315 0.000 0.746 329 E HN 0.398 nan 8.360 nan 0.000 0.452 330 R N -0.483 120.102 120.500 0.141 0.000 2.066 330 R HA -0.125 4.216 4.340 0.001 0.000 0.232 330 R C 2.348 178.749 176.300 0.169 0.000 1.131 330 R CA 1.377 57.564 56.100 0.146 0.000 0.955 330 R CB -0.492 29.892 30.300 0.140 0.000 0.851 330 R HN 0.231 nan 8.270 nan 0.000 0.432 331 F N 1.681 121.666 119.950 0.059 0.000 2.069 331 F HA -0.204 4.324 4.527 0.001 0.000 0.298 331 F C 1.873 177.779 175.800 0.178 0.000 1.113 331 F CA 1.594 59.672 58.000 0.130 0.000 1.214 331 F CB -0.211 38.841 39.000 0.086 0.000 0.978 331 F HN -0.104 nan 8.300 nan 0.000 0.474 332 L N -0.561 120.757 121.223 0.157 0.000 2.095 332 L HA -0.012 4.328 4.340 0.001 0.000 0.204 332 L C 2.747 179.626 176.870 0.015 0.000 1.080 332 L CA 1.218 56.085 54.840 0.045 0.000 0.759 332 L CB -1.447 40.704 42.059 0.152 0.000 0.914 332 L HN 0.323 nan 8.230 nan 0.000 0.439 333 G N -0.426 108.408 108.800 0.056 0.000 2.430 333 G HA2 -0.037 3.924 3.960 0.001 0.000 0.216 333 G HA3 -0.037 3.924 3.960 0.001 0.000 0.216 333 G C 1.548 176.448 174.900 0.001 0.000 1.146 333 G CA 0.289 45.411 45.100 0.037 0.000 0.793 333 G HN 0.188 nan 8.290 nan 0.000 0.537 334 L N -0.870 120.347 121.223 -0.011 0.000 2.433 334 L HA 0.282 4.623 4.340 0.001 0.000 0.200 334 L C 2.497 179.296 176.870 -0.118 0.000 1.059 334 L CA 0.364 55.181 54.840 -0.039 0.000 0.835 334 L CB -0.006 42.050 42.059 -0.004 0.000 1.076 334 L HN -0.030 nan 8.230 nan 0.000 0.481 335 E N -0.467 119.619 120.200 -0.190 0.000 2.216 335 E HA 0.036 4.387 4.350 0.001 0.000 0.192 335 E C 0.062 176.198 176.600 -0.773 0.000 0.973 335 E CA 0.770 56.905 56.400 -0.442 0.000 0.851 335 E CB 0.407 29.856 29.700 -0.417 0.000 0.804 335 E HN 0.519 nan 8.360 nan 0.000 0.477 336 H N -0.531 118.350 119.070 -0.316 0.000 2.712 336 H HA 0.253 4.810 4.556 0.001 0.000 0.226 336 H C 0.504 175.711 175.328 -0.202 0.000 1.422 336 H CA -0.152 55.698 56.048 -0.329 0.000 1.270 336 H CB 0.541 29.917 29.762 -0.644 0.000 1.891 336 H HN -0.109 nan 8.280 nan 0.000 0.518 337 K N 0.502 120.865 120.400 -0.061 0.000 2.209 337 K HA -0.144 4.177 4.320 0.001 0.000 0.204 337 K C 1.342 177.939 176.600 -0.006 0.000 1.048 337 K CA 1.484 57.755 56.287 -0.026 0.000 0.940 337 K CB 0.164 32.647 32.500 -0.029 0.000 0.729 337 K HN 0.536 nan 8.250 nan 0.000 0.451 338 D N 0.959 121.357 120.400 -0.003 0.000 2.350 338 D HA -0.167 4.474 4.640 0.001 0.000 0.216 338 D C 1.381 177.690 176.300 0.015 0.000 0.968 338 D CA 0.853 54.858 54.000 0.007 0.000 0.894 338 D CB -0.163 40.643 40.800 0.009 0.000 0.909 338 D HN 0.252 nan 8.370 nan 0.000 0.520 339 L N -0.135 121.099 121.223 0.018 0.000 2.607 339 L HA 0.244 4.585 4.340 0.001 0.000 0.228 339 L C 2.289 179.182 176.870 0.040 0.000 1.123 339 L CA -0.210 54.645 54.840 0.026 0.000 0.890 339 L CB 0.011 42.082 42.059 0.021 0.000 1.103 339 L HN -0.118 nan 8.230 nan 0.000 0.468 340 I N 1.259 121.851 120.570 0.036 0.000 2.194 340 I HA -0.221 3.950 4.170 0.001 0.000 0.246 340 I C -0.340 175.804 176.117 0.045 0.000 1.093 340 I CA 1.520 62.850 61.300 0.050 0.000 1.355 340 I CB -1.080 36.945 38.000 0.042 0.000 1.046 340 I HN 0.234 nan 8.210 nan 0.000 0.413 341 P HA -0.142 nan 4.420 nan 0.000 0.223 341 P C 1.482 178.793 177.300 0.019 0.000 1.144 341 P CA 1.211 64.326 63.100 0.025 0.000 0.783 341 P CB -0.053 31.658 31.700 0.017 0.000 0.771 342 L N -2.029 119.205 121.223 0.019 0.000 2.554 342 L HA -0.024 4.317 4.340 0.001 0.000 0.226 342 L C 2.054 178.919 176.870 -0.008 0.000 1.137 342 L CA 0.079 54.919 54.840 0.001 0.000 0.863 342 L CB -0.680 41.382 42.059 0.005 0.000 0.985 342 L HN 0.027 nan 8.230 nan 0.000 0.451 343 L N 1.539 122.775 121.223 0.023 0.000 2.012 343 L HA -0.094 4.247 4.340 0.001 0.000 0.210 343 L C -0.413 176.447 176.870 -0.017 0.000 1.073 343 L CA 2.223 57.082 54.840 0.031 0.000 0.748 343 L CB -1.373 40.748 42.059 0.104 0.000 0.891 343 L HN 0.088 nan 8.230 nan 0.000 0.431 344 P HA -0.195 nan 4.420 nan 0.000 0.215 344 P C 1.469 178.643 177.300 -0.210 0.000 1.153 344 P CA 1.456 64.522 63.100 -0.056 0.000 0.853 344 P CB -0.017 31.695 31.700 0.019 0.000 0.788 345 K N 0.033 120.345 120.400 -0.148 0.000 2.097 345 K HA -0.076 4.245 4.320 0.001 0.000 0.206 345 K C 1.979 178.454 176.600 -0.208 0.000 1.049 345 K CA 1.249 57.430 56.287 -0.176 0.000 0.933 345 K CB -1.226 31.209 32.500 -0.109 0.000 0.717 345 K HN 0.038 nan 8.250 nan 0.000 0.442 346 I N 0.397 120.864 120.570 -0.172 0.000 2.163 346 I HA -0.315 3.856 4.170 0.001 0.000 0.243 346 I C 2.023 178.000 176.117 -0.232 0.000 1.085 346 I CA 1.223 62.416 61.300 -0.179 0.000 1.347 346 I CB -0.249 37.667 38.000 -0.140 0.000 1.044 346 I HN 0.122 nan 8.210 nan 0.000 0.408 347 L N -0.293 120.747 121.223 -0.306 0.000 2.046 347 L HA -0.202 4.138 4.340 0.001 0.000 0.208 347 L C 2.606 179.049 176.870 -0.713 0.000 1.077 347 L CA 0.968 55.537 54.840 -0.451 0.000 0.747 347 L CB -0.704 41.062 42.059 -0.488 0.000 0.896 347 L HN 0.099 nan 8.230 nan 0.000 0.432 348 V N -0.516 118.881 119.914 -0.862 0.000 2.287 348 V HA -0.301 3.820 4.120 0.001 0.000 0.248 348 V C 2.644 178.611 176.094 -0.211 0.000 1.053 348 V CA 1.656 63.583 62.300 -0.622 0.000 1.027 348 V CB -0.520 31.039 31.823 -0.439 0.000 0.646 348 V HN 0.491 nan 8.190 nan 0.000 0.447 349 Q N -0.501 119.185 119.800 -0.190 0.000 2.050 349 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 349 Q C 2.308 178.269 176.000 -0.064 0.000 0.980 349 Q CA 1.665 57.407 55.803 -0.101 0.000 0.840 349 Q CB -0.418 28.256 28.738 -0.107 0.000 0.898 349 Q HN 0.569 nan 8.270 nan 0.000 0.424 350 L N -0.598 120.572 121.223 -0.089 0.000 2.046 350 L HA -0.204 4.137 4.340 0.001 0.000 0.208 350 L C 2.447 179.325 176.870 0.013 0.000 1.077 350 L CA 1.288 56.088 54.840 -0.066 0.000 0.747 350 L CB -0.651 41.351 42.059 -0.094 0.000 0.896 350 L HN 0.181 nan 8.230 nan 0.000 0.432 351 Y N 1.197 121.460 120.300 -0.062 0.000 2.114 351 Y HA -0.270 4.281 4.550 0.001 0.000 0.284 351 Y C 2.289 178.222 175.900 0.056 0.000 1.143 351 Y CA 2.048 60.185 58.100 0.063 0.000 1.135 351 Y CB -0.469 38.125 38.460 0.225 0.000 0.980 351 Y HN 0.178 nan 8.280 nan 0.000 0.499 352 N N -0.142 118.577 118.700 0.032 0.000 2.223 352 N HA -0.182 4.559 4.740 0.001 0.000 0.185 352 N C 0.914 176.368 175.510 -0.094 0.000 1.016 352 N CA 1.048 54.056 53.050 -0.070 0.000 0.863 352 N CB -0.138 38.365 38.487 0.027 0.000 0.983 352 N HN 0.413 nan 8.380 nan 0.000 0.429 353 N N 0.865 119.531 118.700 -0.056 0.000 2.322 353 N HA -0.026 4.715 4.740 0.001 0.000 0.194 353 N C -0.742 174.740 175.510 -0.047 0.000 1.126 353 N CA 0.476 53.504 53.050 -0.037 0.000 0.845 353 N CB 0.412 38.900 38.487 0.001 0.000 0.976 353 N HN 0.122 nan 8.380 nan 0.000 0.475 354 D N 0.258 120.606 120.400 -0.087 0.000 2.837 354 D HA -0.194 4.447 4.640 0.001 0.000 0.230 354 D C 1.104 177.362 176.300 -0.070 0.000 1.152 354 D CA 0.420 54.370 54.000 -0.084 0.000 0.736 354 D CB -1.321 39.436 40.800 -0.072 0.000 1.084 354 D HN 0.429 nan 8.370 nan 0.000 0.429 355 I N -0.474 120.044 120.570 -0.087 0.000 2.277 355 I HA -0.095 4.076 4.170 0.001 0.000 0.243 355 I C 1.179 177.161 176.117 -0.225 0.000 1.094 355 I CA 0.869 62.067 61.300 -0.169 0.000 1.393 355 I CB 0.127 37.979 38.000 -0.247 0.000 1.078 355 I HN 0.022 nan 8.210 nan 0.000 0.417 356 I N 0.636 121.116 120.570 -0.151 0.000 2.465 356 I HA 0.182 4.352 4.170 0.001 0.000 0.291 356 I C 0.350 176.480 176.117 0.023 0.000 1.014 356 I CA -0.570 60.678 61.300 -0.086 0.000 1.093 356 I CB 1.618 39.568 38.000 -0.084 0.000 1.267 356 I HN 0.083 nan 8.210 nan 0.000 0.431 357 S N 3.696 119.422 115.700 0.043 0.000 2.584 357 S HA 0.070 4.540 4.470 0.001 0.000 0.270 357 S C 1.122 175.827 174.600 0.176 0.000 1.346 357 S CA -0.184 58.069 58.200 0.089 0.000 1.018 357 S CB 1.246 64.488 63.200 0.069 0.000 0.899 357 S HN 0.748 nan 8.310 nan 0.000 0.542 358 E N 0.948 121.289 120.200 0.234 0.000 2.118 358 E HA -0.245 4.106 4.350 0.001 0.000 0.195 358 E C 1.430 178.140 176.600 0.183 0.000 0.992 358 E CA 1.667 58.240 56.400 0.289 0.000 0.804 358 E CB -0.209 29.672 29.700 0.301 0.000 0.741 358 E HN 0.809 nan 8.360 nan 0.000 0.458 359 E N 0.608 120.890 120.200 0.136 0.000 2.058 359 E HA -0.188 4.163 4.350 0.001 0.000 0.194 359 E C 2.041 178.715 176.600 0.123 0.000 0.997 359 E CA 1.343 57.809 56.400 0.109 0.000 0.801 359 E CB -0.051 29.700 29.700 0.085 0.000 0.746 359 E HN 0.253 nan 8.360 nan 0.000 0.450 360 E N 0.062 120.338 120.200 0.127 0.000 2.107 360 E HA -0.073 4.277 4.350 0.001 0.000 0.191 360 E C 2.200 178.908 176.600 0.179 0.000 0.982 360 E CA 0.535 57.018 56.400 0.138 0.000 0.809 360 E CB -0.099 29.664 29.700 0.104 0.000 0.756 360 E HN 0.351 nan 8.360 nan 0.000 0.459 361 I N 0.608 121.292 120.570 0.189 0.000 2.226 361 I HA -0.266 3.904 4.170 0.001 0.000 0.245 361 I C 2.409 178.687 176.117 0.267 0.000 1.100 361 I CA 0.805 62.253 61.300 0.246 0.000 1.374 361 I CB -0.239 37.944 38.000 0.304 0.000 1.057 361 I HN 0.096 nan 8.210 nan 0.000 0.413 362 M N 0.090 119.807 119.600 0.195 0.000 2.108 362 M HA -0.190 4.291 4.480 0.001 0.000 0.261 362 M C 2.407 178.794 176.300 0.145 0.000 1.066 362 M CA 1.710 57.096 55.300 0.143 0.000 1.107 362 M CB -1.222 31.433 32.600 0.091 0.000 1.356 362 M HN 0.205 nan 8.290 nan 0.000 0.406 363 R N -1.019 119.576 120.500 0.158 0.000 2.083 363 R HA -0.176 4.165 4.340 0.001 0.000 0.237 363 R C 2.186 178.596 176.300 0.182 0.000 1.137 363 R CA 1.556 57.746 56.100 0.150 0.000 0.951 363 R CB -0.762 29.630 30.300 0.153 0.000 0.851 363 R HN 0.273 nan 8.270 nan 0.000 0.434 364 F N 0.570 120.573 119.950 0.087 0.000 2.126 364 F HA -0.118 4.410 4.527 0.001 0.000 0.299 364 F C 1.993 177.841 175.800 0.080 0.000 1.096 364 F CA 1.882 59.932 58.000 0.085 0.000 1.255 364 F CB -0.338 38.710 39.000 0.080 0.000 0.997 364 F HN 0.026 nan 8.300 nan 0.000 0.479 365 G N -2.128 106.773 108.800 0.168 0.000 3.042 365 G HA2 0.033 3.994 3.960 0.001 0.000 0.212 365 G HA3 0.033 3.994 3.960 0.001 0.000 0.212 365 G C 1.091 176.006 174.900 0.024 0.000 1.166 365 G CA 0.760 45.908 45.100 0.080 0.000 0.767 365 G HN 0.443 nan 8.290 nan 0.000 0.546 366 T N -3.613 110.952 114.554 0.019 0.000 2.975 366 T HA 0.373 4.724 4.350 0.001 0.000 0.261 366 T C 0.540 175.235 174.700 -0.007 0.000 0.984 366 T CA -0.208 61.898 62.100 0.011 0.000 0.911 366 T CB 0.773 69.657 68.868 0.027 0.000 1.127 366 T HN -0.056 nan 8.240 nan 0.000 0.514 367 K N 2.089 122.474 120.400 -0.024 0.000 2.477 367 K HA 0.606 4.926 4.320 0.001 0.000 0.255 367 K C -0.579 175.983 176.600 -0.064 0.000 0.952 367 K CA -0.457 55.816 56.287 -0.024 0.000 0.826 367 K CB 2.300 34.805 32.500 0.009 0.000 1.331 367 K HN 0.326 nan 8.250 nan 0.000 0.437 368 S N -0.413 115.259 115.700 -0.047 0.000 2.672 368 S HA 0.607 5.078 4.470 0.001 0.000 0.276 368 S C -0.074 174.519 174.600 -0.011 0.000 1.207 368 S CA -0.546 57.623 58.200 -0.053 0.000 1.002 368 S CB 1.646 64.822 63.200 -0.040 0.000 0.998 368 S HN 0.494 nan 8.310 nan 0.000 0.542 369 S N -0.462 115.245 115.700 0.011 0.000 2.564 369 S HA 0.461 4.932 4.470 0.001 0.000 0.274 369 S C -0.310 174.310 174.600 0.033 0.000 1.124 369 S CA -0.880 57.344 58.200 0.041 0.000 0.869 369 S CB 1.405 64.673 63.200 0.114 0.000 1.105 369 S HN 0.762 nan 8.310 nan 0.000 0.472 370 K N 1.722 122.121 120.400 -0.003 0.000 2.374 370 K HA 0.163 4.484 4.320 0.001 0.000 0.196 370 K C 1.512 178.070 176.600 -0.071 0.000 1.023 370 K CA -0.065 56.211 56.287 -0.019 0.000 1.103 370 K CB 0.172 32.655 32.500 -0.027 0.000 0.848 370 K HN 0.490 nan 8.250 nan 0.000 0.528 371 K N 0.318 120.626 120.400 -0.153 0.000 2.155 371 K HA -0.047 4.273 4.320 0.001 0.000 0.203 371 K C 0.856 177.115 176.600 -0.568 0.000 1.052 371 K CA 1.378 57.404 56.287 -0.435 0.000 0.948 371 K CB 0.167 32.247 32.500 -0.701 0.000 0.728 371 K HN 0.013 nan 8.250 nan 0.000 0.448 372 F N -0.618 119.361 119.950 0.047 0.000 2.637 372 F HA 0.163 4.691 4.527 0.001 0.000 0.284 372 F C 0.449 176.278 175.800 0.048 0.000 1.105 372 F CA -0.459 57.575 58.000 0.055 0.000 1.356 372 F CB 0.770 39.822 39.000 0.086 0.000 1.096 372 F HN -0.182 nan 8.300 nan 0.000 0.616 373 V N -3.763 116.273 119.914 0.204 0.000 3.159 373 V HA 0.656 4.777 4.120 0.001 0.000 0.308 373 V C -2.917 173.217 176.094 0.067 0.000 1.190 373 V CA -3.016 59.357 62.300 0.121 0.000 1.037 373 V CB 1.488 33.386 31.823 0.124 0.000 1.060 373 V HN -0.291 nan 8.190 nan 0.000 0.437 374 P HA 0.135 nan 4.420 nan 0.000 0.266 374 P C 0.631 177.944 177.300 0.021 0.000 1.193 374 P CA 0.078 63.191 63.100 0.022 0.000 0.770 374 P CB 0.542 32.252 31.700 0.015 0.000 0.836 375 K N 2.488 122.894 120.400 0.010 0.000 2.089 375 K HA -0.252 4.069 4.320 0.001 0.000 0.210 375 K C 1.411 178.012 176.600 0.001 0.000 1.048 375 K CA 1.600 57.889 56.287 0.005 0.000 0.926 375 K CB -0.052 32.447 32.500 -0.001 0.000 0.714 375 K HN 0.363 nan 8.250 nan 0.000 0.448 376 E N 0.258 120.459 120.200 0.002 0.000 2.150 376 E HA -0.119 4.232 4.350 0.001 0.000 0.193 376 E C 2.105 178.706 176.600 0.002 0.000 0.985 376 E CA 0.885 57.284 56.400 -0.000 0.000 0.814 376 E CB -0.106 29.594 29.700 -0.001 0.000 0.752 376 E HN 0.181 nan 8.360 nan 0.000 0.466 377 V N 1.049 120.969 119.914 0.010 0.000 2.358 377 V HA -0.212 3.909 4.120 0.001 0.000 0.246 377 V C 2.559 178.662 176.094 0.016 0.000 1.047 377 V CA 1.829 64.138 62.300 0.016 0.000 1.035 377 V CB -0.602 31.238 31.823 0.028 0.000 0.658 377 V HN 0.240 nan 8.190 nan 0.000 0.452 378 S N -0.443 115.266 115.700 0.014 0.000 2.370 378 S HA -0.260 4.211 4.470 0.001 0.000 0.226 378 S C 2.073 176.641 174.600 -0.054 0.000 1.033 378 S CA 1.914 60.108 58.200 -0.010 0.000 1.011 378 S CB -0.206 62.994 63.200 -0.001 0.000 0.852 378 S HN 0.633 nan 8.310 nan 0.000 0.457 379 K N 0.763 121.142 120.400 -0.035 0.000 2.057 379 K HA -0.085 4.235 4.320 0.001 0.000 0.207 379 K C 2.371 178.951 176.600 -0.033 0.000 1.049 379 K CA 1.334 57.597 56.287 -0.041 0.000 0.931 379 K CB -0.183 32.302 32.500 -0.024 0.000 0.714 379 K HN 0.335 nan 8.250 nan 0.000 0.440 380 K N 1.047 121.438 120.400 -0.015 0.000 2.057 380 K HA -0.127 4.194 4.320 0.001 0.000 0.207 380 K C 1.957 178.560 176.600 0.004 0.000 1.049 380 K CA 1.190 57.475 56.287 -0.003 0.000 0.931 380 K CB 0.082 32.584 32.500 0.004 0.000 0.714 380 K HN -0.069 nan 8.250 nan 0.000 0.440 381 V N 1.299 121.217 119.914 0.006 0.000 2.270 381 V HA -0.193 3.928 4.120 0.001 0.000 0.245 381 V C 2.333 178.430 176.094 0.005 0.000 1.043 381 V CA 1.826 64.148 62.300 0.037 0.000 1.014 381 V CB -0.469 31.405 31.823 0.085 0.000 0.645 381 V HN 0.333 nan 8.190 nan 0.000 0.447 382 R N -0.393 120.038 120.500 -0.116 0.000 2.148 382 R HA -0.031 4.309 4.340 0.001 0.000 0.223 382 R C 2.467 178.722 176.300 -0.075 0.000 1.088 382 R CA 0.823 56.788 56.100 -0.224 0.000 0.985 382 R CB -0.281 29.752 30.300 -0.445 0.000 0.880 382 R HN 0.440 nan 8.270 nan 0.000 0.451 383 R N 0.430 120.906 120.500 -0.040 0.000 2.159 383 R HA -0.080 4.260 4.340 0.001 0.000 0.237 383 R C 2.104 178.420 176.300 0.026 0.000 1.131 383 R CA 1.318 57.415 56.100 -0.005 0.000 0.982 383 R CB -0.231 30.067 30.300 -0.004 0.000 0.868 383 R HN 0.187 nan 8.270 nan 0.000 0.453 384 A N 0.625 123.469 122.820 0.039 0.000 2.121 384 A HA 0.006 4.327 4.320 0.001 0.000 0.218 384 A C 2.122 179.760 177.584 0.090 0.000 1.154 384 A CA 1.290 53.363 52.037 0.060 0.000 0.679 384 A CB -0.289 18.749 19.000 0.063 0.000 0.795 384 A HN 0.372 nan 8.150 nan 0.000 0.458 385 A N -0.294 122.595 122.820 0.115 0.000 2.167 385 A HA 0.033 4.354 4.320 0.001 0.000 0.214 385 A C 1.907 179.591 177.584 0.167 0.000 1.151 385 A CA 1.742 53.884 52.037 0.174 0.000 0.735 385 A CB -0.296 18.846 19.000 0.236 0.000 0.802 385 A HN 0.376 nan 8.150 nan 0.000 0.467 386 K N 0.892 121.357 120.400 0.109 0.000 2.059 386 K HA -0.142 4.179 4.320 0.001 0.000 0.212 386 K C -1.010 175.654 176.600 0.107 0.000 1.050 386 K CA 2.237 58.578 56.287 0.090 0.000 0.927 386 K CB -1.319 31.214 32.500 0.056 0.000 0.714 386 K HN 0.360 nan 8.250 nan 0.000 0.447 387 P HA -0.117 nan 4.420 nan 0.000 0.216 387 P C 1.161 178.575 177.300 0.189 0.000 1.150 387 P CA 1.043 64.220 63.100 0.129 0.000 0.837 387 P CB -0.098 31.669 31.700 0.112 0.000 0.786 388 F N -0.029 119.959 119.950 0.063 0.000 2.206 388 F HA -0.101 4.426 4.527 0.001 0.000 0.298 388 F C 1.949 177.833 175.800 0.141 0.000 1.090 388 F CA 0.999 59.047 58.000 0.079 0.000 1.323 388 F CB -0.553 38.452 39.000 0.008 0.000 1.028 388 F HN -0.271 nan 8.300 nan 0.000 0.492 389 I N 0.151 120.775 120.570 0.090 0.000 2.163 389 I HA -0.287 3.884 4.170 0.001 0.000 0.243 389 I C 2.303 178.384 176.117 -0.058 0.000 1.085 389 I CA 1.737 63.033 61.300 -0.005 0.000 1.347 389 I CB -1.972 36.067 38.000 0.065 0.000 1.044 389 I HN 0.126 nan 8.210 nan 0.000 0.408 390 T N -0.299 114.256 114.554 0.001 0.000 2.759 390 T HA -0.249 4.102 4.350 0.001 0.000 0.269 390 T C 1.565 176.239 174.700 -0.043 0.000 1.042 390 T CA 1.562 63.655 62.100 -0.012 0.000 1.140 390 T CB -0.470 68.414 68.868 0.028 0.000 0.864 390 T HN 0.526 nan 8.240 nan 0.000 0.455 391 W N 1.625 122.797 121.300 -0.213 0.000 2.358 391 W HA -0.028 4.633 4.660 0.001 0.000 0.303 391 W C 1.738 178.048 176.519 -0.347 0.000 1.208 391 W CA 0.805 57.993 57.345 -0.262 0.000 1.274 391 W CB -0.511 28.776 29.460 -0.289 0.000 1.138 391 W HN 0.149 nan 8.180 nan 0.000 0.515 392 L N 0.384 121.364 121.223 -0.405 0.000 2.083 392 L HA -0.221 4.120 4.340 0.001 0.000 0.209 392 L C 2.324 178.949 176.870 -0.408 0.000 1.083 392 L CA 1.767 56.293 54.840 -0.524 0.000 0.752 392 L CB -0.742 41.082 42.059 -0.393 0.000 0.899 392 L HN 0.059 nan 8.230 nan 0.000 0.433 393 E N -0.822 119.210 120.200 -0.280 0.000 2.208 393 E HA -0.075 4.275 4.350 0.001 0.000 0.193 393 E C 0.851 177.321 176.600 -0.218 0.000 0.988 393 E CA 1.085 57.368 56.400 -0.195 0.000 0.828 393 E CB 0.139 29.767 29.700 -0.120 0.000 0.763 393 E HN 0.556 nan 8.360 nan 0.000 0.478 394 T N 0.000 114.381 114.554 -0.288 0.000 3.816 394 T HA 0.000 4.351 4.350 0.001 0.000 0.228 394 T CA 0.000 61.952 62.100 -0.246 0.000 1.349 394 T CB 0.000 68.767 68.868 -0.168 0.000 0.612 394 T HN 0.000 nan 8.240 nan 0.000 0.658