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 3b42_1_B DATA FIRST_RESID 237 DATA SEQUENCE SLDLQLKNAR NLAGLIIHDI DGYMMKGDSS EVDRFISAVK SKNFIMDLRV DATA SEQUENCE FDEQAKEVSP TPSQTPNAKI QQAIAAGRTL EFKETLDGKR TLSLVLPFPN DATA SEQUENCE EQRCQSCHDA GAAYLGGLLV TTSIEEGYE 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 237 S HA 0.000 nan 4.470 nan 0.000 0.327 237 S C 0.000 174.606 174.600 0.010 0.000 1.055 237 S CA 0.000 58.205 58.200 0.008 0.000 1.107 237 S CB 0.000 63.206 63.200 0.009 0.000 0.593 238 L N 3.854 125.082 121.223 0.009 0.000 2.093 238 L HA 0.169 4.508 4.340 -0.001 0.000 0.208 238 L C 2.023 178.900 176.870 0.010 0.000 1.085 238 L CA 2.318 57.163 54.840 0.009 0.000 0.755 238 L CB -0.455 41.608 42.059 0.007 0.000 0.904 238 L HN 0.921 nan 8.230 nan 0.000 0.435 239 D N -0.689 119.718 120.400 0.010 0.000 2.178 239 D HA -0.194 4.445 4.640 -0.001 0.000 0.201 239 D C 2.134 178.443 176.300 0.015 0.000 0.980 239 D CA 1.291 55.298 54.000 0.012 0.000 0.842 239 D CB 0.210 41.017 40.800 0.011 0.000 0.948 239 D HN 0.376 nan 8.370 nan 0.000 0.472 240 L N 1.115 122.347 121.223 0.016 0.000 2.056 240 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 240 L C 2.308 179.190 176.870 0.021 0.000 1.078 240 L CA 1.601 56.452 54.840 0.020 0.000 0.749 240 L CB -0.680 41.391 42.059 0.020 0.000 0.901 240 L HN -0.044 nan 8.230 nan 0.000 0.433 241 Q N -0.939 118.872 119.800 0.019 0.000 2.124 241 Q HA -0.207 4.133 4.340 -0.001 0.000 0.202 241 Q C 2.170 178.182 176.000 0.019 0.000 0.977 241 Q CA 1.741 57.556 55.803 0.020 0.000 0.850 241 Q CB -0.339 28.409 28.738 0.016 0.000 0.901 241 Q HN 0.487 nan 8.270 nan 0.000 0.429 242 L N 1.223 122.456 121.223 0.016 0.000 2.027 242 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 242 L C 2.192 179.072 176.870 0.016 0.000 1.074 242 L CA 1.879 56.728 54.840 0.014 0.000 0.745 242 L CB -0.442 41.624 42.059 0.011 0.000 0.898 242 L HN 0.018 nan 8.230 nan 0.000 0.433 243 K N -0.434 119.977 120.400 0.018 0.000 2.032 243 K HA -0.217 4.102 4.320 -0.001 0.000 0.209 243 K C 1.911 178.526 176.600 0.025 0.000 1.048 243 K CA 2.120 58.420 56.287 0.021 0.000 0.927 243 K CB -0.275 32.239 32.500 0.023 0.000 0.712 243 K HN 0.562 nan 8.250 nan 0.000 0.441 244 N N -0.055 118.662 118.700 0.029 0.000 2.120 244 N HA -0.166 4.573 4.740 -0.001 0.000 0.188 244 N C 1.869 177.399 175.510 0.034 0.000 1.024 244 N CA 0.892 53.963 53.050 0.035 0.000 0.852 244 N CB -0.162 38.348 38.487 0.038 0.000 1.003 244 N HN 0.274 nan 8.380 nan 0.000 0.424 245 A N 1.793 124.630 122.820 0.028 0.000 1.902 245 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 245 A C 2.124 179.719 177.584 0.019 0.000 1.181 245 A CA 1.179 53.230 52.037 0.025 0.000 0.623 245 A CB -0.576 18.434 19.000 0.018 0.000 0.818 245 A HN 0.230 nan 8.150 nan 0.000 0.443 246 R N -0.248 120.261 120.500 0.015 0.000 2.091 246 R HA -0.164 4.176 4.340 -0.001 0.000 0.238 246 R C 1.660 177.962 176.300 0.004 0.000 1.136 246 R CA 1.804 57.908 56.100 0.007 0.000 0.959 246 R CB -0.313 29.992 30.300 0.007 0.000 0.856 246 R HN 0.530 nan 8.270 nan 0.000 0.437 247 N N 0.846 119.556 118.700 0.016 0.000 2.244 247 N HA -0.159 4.581 4.740 -0.001 0.000 0.183 247 N C 1.685 177.212 175.510 0.027 0.000 1.016 247 N CA 0.792 53.853 53.050 0.019 0.000 0.866 247 N CB -0.239 38.269 38.487 0.035 0.000 0.980 247 N HN 0.204 nan 8.380 nan 0.000 0.430 248 L N 1.244 122.492 121.223 0.042 0.000 2.046 248 L HA -0.006 4.333 4.340 -0.001 0.000 0.208 248 L C 2.099 178.997 176.870 0.048 0.000 1.077 248 L CA 1.520 56.401 54.840 0.068 0.000 0.747 248 L CB -0.863 41.239 42.059 0.072 0.000 0.896 248 L HN 0.092 nan 8.230 nan 0.000 0.432 249 A N -0.449 122.380 122.820 0.015 0.000 1.933 249 A HA -0.049 4.271 4.320 -0.001 0.000 0.218 249 A C 2.336 179.891 177.584 -0.049 0.000 1.175 249 A CA 1.482 53.516 52.037 -0.005 0.000 0.628 249 A CB -1.585 17.407 19.000 -0.013 0.000 0.814 249 A HN 0.541 nan 8.150 nan 0.000 0.444 250 G N -0.165 108.583 108.800 -0.086 0.000 2.418 250 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.217 250 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.217 250 G C 1.493 176.219 174.900 -0.289 0.000 1.158 250 G CA 1.192 46.148 45.100 -0.241 0.000 0.771 250 G HN 0.517 nan 8.290 nan 0.000 0.545 251 L N 0.808 122.000 121.223 -0.053 0.000 2.017 251 L HA 0.045 4.384 4.340 -0.001 0.000 0.208 251 L C 2.683 179.628 176.870 0.124 0.000 1.073 251 L CA 1.446 56.334 54.840 0.081 0.000 0.745 251 L CB -0.427 41.725 42.059 0.155 0.000 0.894 251 L HN 0.264 nan 8.230 nan 0.000 0.432 252 I N -0.684 119.962 120.570 0.126 0.000 2.163 252 I HA -0.345 3.825 4.170 -0.001 0.000 0.243 252 I C 2.493 178.652 176.117 0.071 0.000 1.085 252 I CA 1.702 63.113 61.300 0.184 0.000 1.347 252 I CB -0.351 37.745 38.000 0.160 0.000 1.044 252 I HN 0.279 nan 8.210 nan 0.000 0.408 253 I N 0.056 120.621 120.570 -0.007 0.000 2.226 253 I HA -0.333 3.837 4.170 -0.001 0.000 0.245 253 I C 2.455 178.601 176.117 0.049 0.000 1.100 253 I CA 1.689 62.975 61.300 -0.025 0.000 1.374 253 I CB -0.558 37.392 38.000 -0.082 0.000 1.057 253 I HN 0.311 nan 8.210 nan 0.000 0.413 254 H N -0.044 119.039 119.070 0.022 0.000 2.389 254 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 254 H C 1.751 177.078 175.328 -0.002 0.000 1.081 254 H CA 0.923 56.979 56.048 0.013 0.000 1.345 254 H CB 0.148 29.927 29.762 0.028 0.000 1.393 254 H HN 0.301 nan 8.280 nan 0.000 0.520 255 D N 0.648 121.120 120.400 0.120 0.000 2.097 255 D HA -0.112 4.527 4.640 -0.001 0.000 0.197 255 D C 2.154 178.404 176.300 -0.084 0.000 0.984 255 D CA 0.830 54.837 54.000 0.011 0.000 0.826 255 D CB -0.154 40.636 40.800 -0.016 0.000 0.973 255 D HN 0.369 nan 8.370 nan 0.000 0.460 256 I N 1.105 121.552 120.570 -0.204 0.000 2.394 256 I HA -0.210 3.960 4.170 -0.001 0.000 0.251 256 I C 1.700 177.807 176.117 -0.016 0.000 1.136 256 I CA 0.849 62.029 61.300 -0.200 0.000 1.425 256 I CB -0.133 37.749 38.000 -0.196 0.000 1.079 256 I HN -0.107 nan 8.210 nan 0.000 0.425 257 D N 1.134 121.543 120.400 0.015 0.000 2.149 257 D HA -0.146 4.494 4.640 -0.001 0.000 0.198 257 D C 2.181 178.492 176.300 0.017 0.000 0.990 257 D CA 1.614 55.631 54.000 0.030 0.000 0.839 257 D CB -0.457 40.378 40.800 0.058 0.000 0.948 257 D HN 0.407 nan 8.370 nan 0.000 0.460 258 G N -0.104 108.702 108.800 0.010 0.000 2.433 258 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.216 258 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.216 258 G C 1.431 176.294 174.900 -0.062 0.000 1.186 258 G CA 0.552 45.622 45.100 -0.050 0.000 0.779 258 G HN 0.259 nan 8.290 nan 0.000 0.543 259 Y N 0.236 120.457 120.300 -0.132 0.000 2.193 259 Y HA -0.147 4.402 4.550 -0.001 0.000 0.285 259 Y C 3.139 178.993 175.900 -0.076 0.000 1.166 259 Y CA 1.386 59.418 58.100 -0.112 0.000 1.181 259 Y CB -0.188 38.178 38.460 -0.157 0.000 0.976 259 Y HN 0.060 nan 8.280 nan 0.000 0.520 260 M N -1.218 118.435 119.600 0.089 0.000 2.059 260 M HA -0.233 4.247 4.480 -0.001 0.000 0.259 260 M C 2.070 178.377 176.300 0.012 0.000 1.072 260 M CA 1.566 56.889 55.300 0.038 0.000 1.117 260 M CB -0.847 31.766 32.600 0.021 0.000 1.320 260 M HN 0.300 nan 8.290 nan 0.000 0.408 261 M N 0.192 119.790 119.600 -0.004 0.000 2.279 261 M HA -0.138 4.341 4.480 -0.001 0.000 0.264 261 M C 1.590 177.873 176.300 -0.028 0.000 1.062 261 M CA 1.266 56.556 55.300 -0.017 0.000 1.099 261 M CB -1.227 31.357 32.600 -0.026 0.000 1.394 261 M HN 0.104 nan 8.290 nan 0.000 0.426 262 K N -0.221 120.155 120.400 -0.041 0.000 2.487 262 K HA 0.189 4.509 4.320 -0.001 0.000 0.192 262 K C 1.120 177.702 176.600 -0.031 0.000 1.027 262 K CA 0.724 56.978 56.287 -0.055 0.000 1.054 262 K CB -0.339 32.097 32.500 -0.107 0.000 0.824 262 K HN 0.538 nan 8.250 nan 0.000 0.510 263 G N 2.245 111.040 108.800 -0.009 0.000 2.147 263 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.244 263 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.244 263 G C -0.223 174.689 174.900 0.020 0.000 1.005 263 G CA 0.199 45.301 45.100 0.003 0.000 0.713 263 G HN 0.272 nan 8.290 nan 0.000 0.515 264 D N 0.727 121.152 120.400 0.042 0.000 2.895 264 D HA 0.251 4.891 4.640 -0.001 0.000 0.258 264 D C 2.035 178.411 176.300 0.128 0.000 1.311 264 D CA 0.557 54.612 54.000 0.093 0.000 0.843 264 D CB 0.236 41.110 40.800 0.123 0.000 1.055 264 D HN 0.485 nan 8.370 nan 0.000 0.486 265 S N -0.203 115.538 115.700 0.069 0.000 2.400 265 S HA -0.224 4.246 4.470 -0.001 0.000 0.232 265 S C 1.989 176.604 174.600 0.026 0.000 1.025 265 S CA 1.405 59.630 58.200 0.041 0.000 0.993 265 S CB -0.321 62.891 63.200 0.020 0.000 0.808 265 S HN 0.241 nan 8.310 nan 0.000 0.478 266 S N 1.489 117.211 115.700 0.037 0.000 2.555 266 S HA 0.029 4.498 4.470 -0.001 0.000 0.230 266 S C 1.298 175.918 174.600 0.033 0.000 0.978 266 S CA 0.560 58.777 58.200 0.028 0.000 0.934 266 S CB -0.511 62.707 63.200 0.030 0.000 0.766 266 S HN 0.747 nan 8.310 nan 0.000 0.533 267 E N 0.801 121.035 120.200 0.058 0.000 2.479 267 E HA 0.133 4.483 4.350 -0.001 0.000 0.193 267 E C 1.380 177.931 176.600 -0.081 0.000 1.049 267 E CA 0.058 56.496 56.400 0.063 0.000 0.870 267 E CB 0.046 29.892 29.700 0.242 0.000 0.944 267 E HN 0.375 nan 8.360 nan 0.000 0.492 268 V N 1.991 121.827 119.914 -0.131 0.000 2.332 268 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 268 V C 1.753 177.824 176.094 -0.039 0.000 1.055 268 V CA 2.016 64.215 62.300 -0.168 0.000 1.038 268 V CB -0.346 31.409 31.823 -0.114 0.000 0.651 268 V HN 0.232 nan 8.190 nan 0.000 0.450 269 D N -0.392 119.992 120.400 -0.026 0.000 2.117 269 D HA -0.177 4.463 4.640 -0.001 0.000 0.197 269 D C 2.318 178.606 176.300 -0.020 0.000 0.987 269 D CA 1.361 55.349 54.000 -0.019 0.000 0.829 269 D CB -0.252 40.540 40.800 -0.014 0.000 0.961 269 D HN 0.359 nan 8.370 nan 0.000 0.460 270 R N -0.508 119.992 120.500 0.000 0.000 2.092 270 R HA -0.124 4.216 4.340 -0.001 0.000 0.231 270 R C 2.265 178.570 176.300 0.008 0.000 1.119 270 R CA 0.680 56.789 56.100 0.016 0.000 0.970 270 R CB -0.385 29.950 30.300 0.059 0.000 0.864 270 R HN 0.133 nan 8.270 nan 0.000 0.440 271 F N 1.236 121.084 119.950 -0.170 0.000 2.134 271 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 271 F C 1.755 177.451 175.800 -0.174 0.000 1.097 271 F CA 1.478 59.349 58.000 -0.214 0.000 1.264 271 F CB -0.209 38.461 39.000 -0.549 0.000 1.001 271 F HN -0.034 nan 8.300 nan 0.000 0.479 272 I N -0.470 119.944 120.570 -0.259 0.000 2.179 272 I HA -0.324 3.845 4.170 -0.001 0.000 0.242 272 I C 2.467 178.393 176.117 -0.319 0.000 1.088 272 I CA 1.508 62.607 61.300 -0.335 0.000 1.357 272 I CB -0.791 37.130 38.000 -0.131 0.000 1.051 272 I HN 0.099 nan 8.210 nan 0.000 0.409 273 S N 0.856 116.438 115.700 -0.196 0.000 2.370 273 S HA -0.188 4.282 4.470 -0.001 0.000 0.226 273 S C 2.264 176.755 174.600 -0.181 0.000 1.033 273 S CA 1.403 59.513 58.200 -0.150 0.000 1.011 273 S CB -0.404 62.748 63.200 -0.080 0.000 0.852 273 S HN 0.554 nan 8.310 nan 0.000 0.457 274 A N 1.029 123.728 122.820 -0.201 0.000 1.902 274 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 274 A C 2.322 179.735 177.584 -0.285 0.000 1.181 274 A CA 1.487 53.425 52.037 -0.165 0.000 0.623 274 A CB -0.862 18.088 19.000 -0.085 0.000 0.818 274 A HN 0.351 nan 8.150 nan 0.000 0.443 275 V N -0.022 119.518 119.914 -0.622 0.000 2.515 275 V HA -0.208 3.911 4.120 -0.001 0.000 0.250 275 V C 2.233 177.886 176.094 -0.736 0.000 1.058 275 V CA 2.210 63.870 62.300 -1.067 0.000 1.064 275 V CB -0.540 30.493 31.823 -1.317 0.000 0.675 275 V HN 0.547 nan 8.190 nan 0.000 0.461 276 K N 0.454 120.604 120.400 -0.417 0.000 2.400 276 K HA 0.078 4.397 4.320 -0.001 0.000 0.194 276 K C 1.186 177.710 176.600 -0.126 0.000 1.033 276 K CA 0.472 56.615 56.287 -0.240 0.000 1.021 276 K CB 0.108 32.499 32.500 -0.182 0.000 0.808 276 K HN 0.595 nan 8.250 nan 0.000 0.505 277 S N 1.360 116.996 115.700 -0.107 0.000 2.608 277 S HA 0.026 4.496 4.470 -0.001 0.000 0.261 277 S C 0.998 175.614 174.600 0.026 0.000 1.314 277 S CA -0.548 57.634 58.200 -0.031 0.000 0.992 277 S CB 1.132 64.320 63.200 -0.021 0.000 0.935 277 S HN 0.288 nan 8.310 nan 0.000 0.564 278 K N 0.604 121.022 120.400 0.030 0.000 2.504 278 K HA 0.009 4.328 4.320 -0.001 0.000 0.195 278 K C 0.556 177.195 176.600 0.065 0.000 1.036 278 K CA 0.825 57.140 56.287 0.047 0.000 0.984 278 K CB -0.445 32.073 32.500 0.029 0.000 0.788 278 K HN 0.476 nan 8.250 nan 0.000 0.488 279 N N 0.178 118.922 118.700 0.074 0.000 2.398 279 N HA -0.037 4.703 4.740 -0.001 0.000 0.188 279 N C 0.885 176.478 175.510 0.138 0.000 1.122 279 N CA 0.281 53.380 53.050 0.082 0.000 0.866 279 N CB -0.057 38.471 38.487 0.068 0.000 0.970 279 N HN 0.168 nan 8.380 nan 0.000 0.462 280 F N 1.744 121.679 119.950 -0.025 0.000 2.098 280 F HA 0.083 4.609 4.527 -0.001 0.000 0.294 280 F C 0.671 176.464 175.800 -0.011 0.000 1.107 280 F CA 0.867 58.851 58.000 -0.028 0.000 1.234 280 F CB 0.218 39.187 39.000 -0.051 0.000 1.002 280 F HN -0.188 nan 8.300 nan 0.000 0.472 281 I N 1.883 122.459 120.570 0.009 0.000 2.503 281 I HA 0.118 4.287 4.170 -0.001 0.000 0.277 281 I C 0.693 176.801 176.117 -0.015 0.000 1.078 281 I CA 0.061 61.304 61.300 -0.095 0.000 1.184 281 I CB 0.601 38.565 38.000 -0.060 0.000 1.353 281 I HN 0.294 nan 8.210 nan 0.000 0.490 282 M N 1.698 121.285 119.600 -0.022 0.000 2.419 282 M HA -0.018 4.462 4.480 -0.001 0.000 0.264 282 M C -0.084 176.219 176.300 0.005 0.000 1.082 282 M CA 1.373 56.674 55.300 0.003 0.000 1.119 282 M CB 0.064 32.666 32.600 0.003 0.000 1.398 282 M HN 0.436 nan 8.290 nan 0.000 0.453 283 D N -0.456 119.941 120.400 -0.005 0.000 2.769 283 D HA 0.474 5.114 4.640 -0.001 0.000 0.219 283 D C -2.163 174.143 176.300 0.011 0.000 1.245 283 D CA -0.489 53.520 54.000 0.014 0.000 0.801 283 D CB 1.799 42.618 40.800 0.032 0.000 1.598 283 D HN -0.106 nan 8.370 nan 0.000 0.485 284 L N 2.969 124.208 121.223 0.027 0.000 2.528 284 L HA 0.609 4.948 4.340 -0.001 0.000 0.267 284 L C -1.588 175.311 176.870 0.049 0.000 0.961 284 L CA -0.129 54.733 54.840 0.037 0.000 0.866 284 L CB 1.389 43.460 42.059 0.021 0.000 1.248 284 L HN 0.497 nan 8.230 nan 0.000 0.404 285 R N 3.985 124.545 120.500 0.099 0.000 2.673 285 R HA 0.815 5.154 4.340 -0.001 0.000 0.281 285 R C -1.509 174.842 176.300 0.085 0.000 0.991 285 R CA -1.011 55.101 56.100 0.019 0.000 0.896 285 R CB 2.652 32.943 30.300 -0.014 0.000 1.201 285 R HN 0.358 nan 8.270 nan 0.000 0.457 286 V N 3.568 123.425 119.914 -0.095 0.000 2.483 286 V HA 0.544 4.664 4.120 -0.001 0.000 0.295 286 V C -0.872 175.129 176.094 -0.156 0.000 1.035 286 V CA -0.522 61.837 62.300 0.099 0.000 0.896 286 V CB 1.183 33.072 31.823 0.111 0.000 0.986 286 V HN 0.500 nan 8.190 nan 0.000 0.447 287 F N 2.195 122.237 119.950 0.154 0.000 2.546 287 F HA 0.566 5.093 4.527 -0.001 0.000 0.320 287 F C 0.298 176.162 175.800 0.106 0.000 1.076 287 F CA -1.361 56.703 58.000 0.106 0.000 0.928 287 F CB 1.331 40.386 39.000 0.091 0.000 1.189 287 F HN 0.654 nan 8.300 nan 0.000 0.465 288 D N -0.182 120.359 120.400 0.235 0.000 2.447 288 D HA 0.107 4.746 4.640 -0.001 0.000 0.265 288 D C 0.651 177.047 176.300 0.161 0.000 1.250 288 D CA -0.327 53.764 54.000 0.152 0.000 1.046 288 D CB 0.327 41.184 40.800 0.096 0.000 1.095 288 D HN 0.669 nan 8.370 nan 0.000 0.555 289 E N -1.448 118.822 120.200 0.117 0.000 2.267 289 E HA -0.194 4.155 4.350 -0.001 0.000 0.197 289 E C 1.052 177.707 176.600 0.092 0.000 0.998 289 E CA 0.926 57.390 56.400 0.107 0.000 0.830 289 E CB -0.022 29.731 29.700 0.089 0.000 0.751 289 E HN 0.341 nan 8.360 nan 0.000 0.491 290 Q N -0.855 119.000 119.800 0.093 0.000 2.280 290 Q HA 0.271 4.610 4.340 -0.001 0.000 0.202 290 Q C 0.354 176.409 176.000 0.091 0.000 0.903 290 Q CA 0.506 56.355 55.803 0.077 0.000 0.948 290 Q CB 0.786 29.564 28.738 0.067 0.000 1.058 290 Q HN 0.286 nan 8.270 nan 0.000 0.493 291 A N -0.298 122.595 122.820 0.122 0.000 2.847 291 A HA -0.294 4.025 4.320 -0.001 0.000 0.263 291 A C -0.123 177.631 177.584 0.282 0.000 1.391 291 A CA 1.071 53.188 52.037 0.133 0.000 0.866 291 A CB -1.895 17.112 19.000 0.012 0.000 1.057 291 A HN 0.276 nan 8.150 nan 0.000 0.673 292 K N 0.374 120.939 120.400 0.275 0.000 2.183 292 K HA 0.390 4.710 4.320 -0.001 0.000 0.274 292 K C 0.216 176.938 176.600 0.204 0.000 1.009 292 K CA -0.465 55.969 56.287 0.246 0.000 0.888 292 K CB 1.231 33.803 32.500 0.119 0.000 1.078 292 K HN 0.532 nan 8.250 nan 0.000 0.459 293 E N 2.278 122.501 120.200 0.039 0.000 2.415 293 E HA -0.044 4.306 4.350 -0.001 0.000 0.263 293 E C 0.617 177.076 176.600 -0.236 0.000 0.995 293 E CA -0.182 55.918 56.400 -0.500 0.000 0.915 293 E CB 0.692 30.029 29.700 -0.605 0.000 0.951 293 E HN 0.494 nan 8.360 nan 0.000 0.449 294 V N 0.637 120.407 119.914 -0.241 0.000 3.455 294 V HA 0.296 4.415 4.120 -0.001 0.000 0.250 294 V C 0.443 176.464 176.094 -0.121 0.000 1.230 294 V CA 0.377 62.606 62.300 -0.119 0.000 1.105 294 V CB 0.918 32.703 31.823 -0.063 0.000 0.850 294 V HN 0.381 nan 8.190 nan 0.000 0.461 295 S N 0.823 116.422 115.700 -0.170 0.000 2.535 295 S HA 0.611 5.080 4.470 -0.001 0.000 0.272 295 S C -2.743 171.771 174.600 -0.143 0.000 1.149 295 S CA -0.434 57.695 58.200 -0.118 0.000 0.888 295 S CB 2.312 65.472 63.200 -0.067 0.000 1.110 295 S HN 0.198 nan 8.310 nan 0.000 0.463 296 P HA 0.218 nan 4.420 nan 0.000 0.261 296 P C -0.283 176.981 177.300 -0.060 0.000 1.268 296 P CA 0.093 63.157 63.100 -0.060 0.000 0.833 296 P CB 0.001 31.681 31.700 -0.034 0.000 1.231 297 T N 2.043 116.546 114.554 -0.084 0.000 3.064 297 T HA 0.356 4.706 4.350 -0.001 0.000 0.367 297 T C -2.791 171.860 174.700 -0.081 0.000 1.202 297 T CA -1.629 60.433 62.100 -0.064 0.000 1.133 297 T CB 1.019 69.860 68.868 -0.045 0.000 1.074 297 T HN -0.089 nan 8.240 nan 0.000 0.519 298 P HA 0.214 nan 4.420 nan 0.000 0.264 298 P C -0.396 176.883 177.300 -0.035 0.000 1.183 298 P CA 0.220 63.286 63.100 -0.056 0.000 0.763 298 P CB 0.555 32.233 31.700 -0.035 0.000 0.807 299 S N 1.810 117.494 115.700 -0.026 0.000 2.564 299 S HA 0.288 4.757 4.470 -0.001 0.000 0.274 299 S C 0.020 174.635 174.600 0.025 0.000 1.124 299 S CA -0.512 57.691 58.200 0.006 0.000 0.869 299 S CB 1.196 64.410 63.200 0.024 0.000 1.105 299 S HN 0.208 nan 8.310 nan 0.000 0.472 300 Q N 1.224 121.042 119.800 0.030 0.000 2.247 300 Q HA 0.237 4.577 4.340 -0.001 0.000 0.211 300 Q C -0.262 175.765 176.000 0.045 0.000 0.861 300 Q CA 0.422 56.246 55.803 0.034 0.000 0.949 300 Q CB 0.805 29.557 28.738 0.024 0.000 1.115 300 Q HN 0.675 nan 8.270 nan 0.000 0.507 301 T N 3.228 117.815 114.554 0.054 0.000 2.733 301 T HA 0.354 4.704 4.350 -0.001 0.000 0.294 301 T C -2.428 172.323 174.700 0.086 0.000 0.956 301 T CA -1.244 60.890 62.100 0.057 0.000 0.987 301 T CB 1.382 70.279 68.868 0.049 0.000 0.920 301 T HN -0.044 nan 8.240 nan 0.000 0.470 302 P HA 0.084 nan 4.420 nan 0.000 0.266 302 P C -0.166 177.167 177.300 0.054 0.000 1.195 302 P CA -0.399 62.745 63.100 0.073 0.000 0.768 302 P CB 0.438 32.160 31.700 0.037 0.000 0.838 303 N N 2.080 120.799 118.700 0.031 0.000 2.439 303 N HA 0.171 4.911 4.740 -0.001 0.000 0.249 303 N C 0.990 176.427 175.510 -0.121 0.000 1.003 303 N CA -0.169 52.844 53.050 -0.063 0.000 0.942 303 N CB 1.154 39.490 38.487 -0.251 0.000 1.115 303 N HN 0.291 nan 8.380 nan 0.000 0.505 304 A N 5.307 128.071 122.820 -0.093 0.000 1.917 304 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 304 A C 2.036 179.544 177.584 -0.126 0.000 1.182 304 A CA 1.266 53.244 52.037 -0.097 0.000 0.633 304 A CB -0.158 18.788 19.000 -0.090 0.000 0.819 304 A HN 0.679 nan 8.150 nan 0.000 0.448 305 K N -0.337 119.970 120.400 -0.155 0.000 2.001 305 K HA -0.042 4.277 4.320 -0.001 0.000 0.208 305 K C 1.934 178.433 176.600 -0.168 0.000 1.048 305 K CA 1.056 57.258 56.287 -0.143 0.000 0.932 305 K CB -0.647 31.789 32.500 -0.108 0.000 0.715 305 K HN 0.446 nan 8.250 nan 0.000 0.437 306 I N 1.897 122.302 120.570 -0.275 0.000 2.163 306 I HA -0.293 3.877 4.170 -0.001 0.000 0.243 306 I C 2.688 178.688 176.117 -0.194 0.000 1.085 306 I CA 1.372 62.474 61.300 -0.330 0.000 1.347 306 I CB -1.016 36.589 38.000 -0.657 0.000 1.044 306 I HN 0.376 nan 8.210 nan 0.000 0.408 307 Q N 0.608 120.316 119.800 -0.154 0.000 2.112 307 Q HA -0.296 4.044 4.340 -0.001 0.000 0.206 307 Q C 2.281 178.226 176.000 -0.091 0.000 0.987 307 Q CA 2.218 57.967 55.803 -0.091 0.000 0.858 307 Q CB -0.108 28.591 28.738 -0.065 0.000 0.905 307 Q HN 0.568 nan 8.270 nan 0.000 0.420 308 Q N -0.761 118.979 119.800 -0.101 0.000 2.123 308 Q HA -0.128 4.211 4.340 -0.001 0.000 0.199 308 Q C 1.936 177.863 176.000 -0.121 0.000 0.966 308 Q CA 1.109 56.855 55.803 -0.094 0.000 0.845 308 Q CB -0.150 28.537 28.738 -0.084 0.000 0.907 308 Q HN 0.477 nan 8.270 nan 0.000 0.439 309 A N 0.941 123.676 122.820 -0.141 0.000 1.883 309 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 309 A C 1.980 179.404 177.584 -0.268 0.000 1.186 309 A CA 1.440 53.367 52.037 -0.184 0.000 0.624 309 A CB -0.682 18.213 19.000 -0.174 0.000 0.822 309 A HN 0.482 nan 8.150 nan 0.000 0.444 310 I N -0.537 119.905 120.570 -0.214 0.000 2.202 310 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 310 I C 2.936 178.939 176.117 -0.191 0.000 1.091 310 I CA 1.037 62.205 61.300 -0.220 0.000 1.368 310 I CB -0.296 37.669 38.000 -0.058 0.000 1.058 310 I HN 0.360 nan 8.210 nan 0.000 0.410 311 A N 0.425 123.178 122.820 -0.112 0.000 1.969 311 A HA -0.019 4.301 4.320 -0.001 0.000 0.218 311 A C 2.379 179.917 177.584 -0.077 0.000 1.169 311 A CA 1.662 53.663 52.037 -0.061 0.000 0.635 311 A CB -0.528 18.447 19.000 -0.041 0.000 0.810 311 A HN 0.430 nan 8.150 nan 0.000 0.445 312 A N -1.854 120.890 122.820 -0.126 0.000 2.095 312 A HA 0.423 4.743 4.320 -0.001 0.000 0.212 312 A C 1.780 179.264 177.584 -0.166 0.000 1.162 312 A CA 1.161 53.133 52.037 -0.109 0.000 0.753 312 A CB -0.761 18.181 19.000 -0.096 0.000 0.840 312 A HN 1.850 nan 8.150 nan 0.000 0.468 313 G N -0.407 108.160 108.800 -0.389 0.000 2.246 313 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.273 313 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.273 313 G C 0.095 174.787 174.900 -0.347 0.000 1.055 313 G CA 0.631 45.293 45.100 -0.729 0.000 0.851 313 G HN 0.694 nan 8.290 nan 0.000 0.500 314 R N -1.245 119.093 120.500 -0.269 0.000 2.836 314 R HA 0.635 4.975 4.340 -0.001 0.000 0.269 314 R C -0.562 175.656 176.300 -0.137 0.000 1.010 314 R CA -0.771 55.243 56.100 -0.142 0.000 0.930 314 R CB 1.280 31.528 30.300 -0.087 0.000 1.218 314 R HN 0.111 nan 8.270 nan 0.000 0.473 315 T N 2.172 116.672 114.554 -0.091 0.000 2.771 315 T HA 0.322 4.671 4.350 -0.001 0.000 0.291 315 T C -0.805 173.861 174.700 -0.057 0.000 0.954 315 T CA -0.320 61.731 62.100 -0.083 0.000 1.045 315 T CB 0.572 69.398 68.868 -0.069 0.000 0.917 315 T HN 0.156 nan 8.240 nan 0.000 0.484 316 L N 4.346 125.542 121.223 -0.045 0.000 2.329 316 L HA 0.635 4.974 4.340 -0.001 0.000 0.279 316 L C -0.276 176.607 176.870 0.021 0.000 1.014 316 L CA -0.445 54.398 54.840 0.005 0.000 0.814 316 L CB 1.334 43.411 42.059 0.030 0.000 1.257 316 L HN 0.749 nan 8.230 nan 0.000 0.424 317 E N 3.993 124.215 120.200 0.037 0.000 2.272 317 E HA 0.639 4.989 4.350 -0.001 0.000 0.269 317 E C -1.729 174.917 176.600 0.078 0.000 0.877 317 E CA -0.732 55.648 56.400 -0.032 0.000 0.755 317 E CB 1.876 31.535 29.700 -0.067 0.000 1.192 317 E HN 0.455 nan 8.360 nan 0.000 0.422 318 F N -0.537 119.398 119.950 -0.024 0.000 2.591 318 F HA 0.565 5.092 4.527 -0.001 0.000 0.309 318 F C -0.926 174.870 175.800 -0.006 0.000 1.098 318 F CA -1.285 56.705 58.000 -0.016 0.000 0.937 318 F CB 1.440 40.426 39.000 -0.024 0.000 1.250 318 F HN 0.220 nan 8.300 nan 0.000 0.447 319 K N 2.236 122.729 120.400 0.156 0.000 2.218 319 K HA 0.455 4.774 4.320 -0.001 0.000 0.276 319 K C -0.839 175.865 176.600 0.173 0.000 1.022 319 K CA -0.458 55.882 56.287 0.088 0.000 0.946 319 K CB 1.477 34.025 32.500 0.080 0.000 1.000 319 K HN 0.829 nan 8.250 nan 0.000 0.468 320 E N 0.907 121.168 120.200 0.102 0.000 2.352 320 E HA 0.154 4.503 4.350 -0.001 0.000 0.280 320 E C -1.512 175.118 176.600 0.051 0.000 0.930 320 E CA -0.543 55.934 56.400 0.129 0.000 0.765 320 E CB 1.985 31.826 29.700 0.235 0.000 1.219 320 E HN 0.387 nan 8.360 nan 0.000 0.434 321 T N 3.986 118.561 114.554 0.035 0.000 2.762 321 T HA 0.450 4.800 4.350 -0.001 0.000 0.303 321 T C -0.436 174.276 174.700 0.021 0.000 0.977 321 T CA -0.162 61.942 62.100 0.007 0.000 0.961 321 T CB -0.140 68.721 68.868 -0.012 0.000 0.944 321 T HN 0.235 nan 8.240 nan 0.000 0.481 322 L N 2.341 123.576 121.223 0.019 0.000 2.371 322 L HA 0.457 4.796 4.340 -0.001 0.000 0.262 322 L C 0.048 176.929 176.870 0.018 0.000 1.006 322 L CA -1.197 53.658 54.840 0.025 0.000 0.818 322 L CB 1.811 43.891 42.059 0.035 0.000 1.354 322 L HN 0.464 nan 8.230 nan 0.000 0.415 323 D N 1.754 122.165 120.400 0.019 0.000 2.733 323 D HA -0.179 4.460 4.640 -0.001 0.000 0.232 323 D C 0.977 177.285 176.300 0.013 0.000 1.161 323 D CA 1.675 55.685 54.000 0.017 0.000 0.653 323 D CB -0.889 39.923 40.800 0.019 0.000 1.052 323 D HN 1.073 nan 8.370 nan 0.000 0.424 324 G N -0.893 107.913 108.800 0.009 0.000 2.176 324 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.252 324 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.252 324 G C 0.123 175.024 174.900 0.002 0.000 1.024 324 G CA 0.636 45.738 45.100 0.004 0.000 0.755 324 G HN 0.512 nan 8.290 nan 0.000 0.507 325 K N -1.079 119.322 120.400 0.001 0.000 2.532 325 K HA 0.436 4.755 4.320 -0.001 0.000 0.265 325 K C -0.074 176.518 176.600 -0.014 0.000 0.948 325 K CA -1.130 55.157 56.287 0.000 0.000 0.842 325 K CB 1.864 34.377 32.500 0.022 0.000 1.392 325 K HN 0.140 nan 8.250 nan 0.000 0.436 326 R N 1.337 121.816 120.500 -0.035 0.000 2.347 326 R HA 0.175 4.514 4.340 -0.001 0.000 0.304 326 R C 0.098 176.407 176.300 0.014 0.000 1.072 326 R CA 0.234 56.298 56.100 -0.060 0.000 0.980 326 R CB 0.738 30.911 30.300 -0.210 0.000 0.986 326 R HN 0.722 nan 8.270 nan 0.000 0.448 327 T N 0.032 114.592 114.554 0.009 0.000 2.887 327 T HA 0.573 4.922 4.350 -0.001 0.000 0.292 327 T C -1.132 173.549 174.700 -0.032 0.000 1.087 327 T CA -0.959 61.142 62.100 0.002 0.000 1.009 327 T CB 1.478 70.335 68.868 -0.017 0.000 1.203 327 T HN 0.259 nan 8.240 nan 0.000 0.518 328 L N 1.188 122.364 121.223 -0.077 0.000 2.381 328 L HA 0.736 5.076 4.340 -0.001 0.000 0.274 328 L C -0.667 176.034 176.870 -0.281 0.000 0.988 328 L CA -0.158 54.588 54.840 -0.157 0.000 0.824 328 L CB 2.117 44.121 42.059 -0.092 0.000 1.263 328 L HN 0.865 nan 8.230 nan 0.000 0.410 329 S N 5.146 120.506 115.700 -0.567 0.000 2.451 329 S HA 0.786 5.255 4.470 -0.001 0.000 0.301 329 S C -0.851 173.371 174.600 -0.631 0.000 1.116 329 S CA -0.387 57.404 58.200 -0.682 0.000 1.093 329 S CB 1.061 63.589 63.200 -1.120 0.000 1.017 329 S HN 0.433 nan 8.310 nan 0.000 0.482 330 L N 3.185 124.209 121.223 -0.332 0.000 2.333 330 L HA 0.589 4.928 4.340 -0.001 0.000 0.280 330 L C -0.699 176.088 176.870 -0.137 0.000 1.004 330 L CA -0.581 54.133 54.840 -0.209 0.000 0.820 330 L CB 1.730 43.698 42.059 -0.152 0.000 1.247 330 L HN 0.326 nan 8.230 nan 0.000 0.416 331 V N 4.801 124.662 119.914 -0.089 0.000 2.334 331 V HA 0.498 4.618 4.120 -0.001 0.000 0.281 331 V C -0.417 175.607 176.094 -0.118 0.000 1.016 331 V CA -0.424 61.828 62.300 -0.080 0.000 0.832 331 V CB 1.362 33.166 31.823 -0.031 0.000 0.999 331 V HN 0.417 nan 8.190 nan 0.000 0.439 332 L N 8.372 129.499 121.223 -0.161 0.000 2.346 332 L HA 0.667 5.006 4.340 -0.001 0.000 0.276 332 L C -2.341 174.371 176.870 -0.264 0.000 1.006 332 L CA -1.649 53.068 54.840 -0.204 0.000 0.817 332 L CB 2.173 44.095 42.059 -0.229 0.000 1.272 332 L HN 0.387 nan 8.230 nan 0.000 0.421 333 P HA 0.266 nan 4.420 nan 0.000 0.286 333 P C -0.992 176.300 177.300 -0.014 0.000 1.261 333 P CA -0.408 62.607 63.100 -0.142 0.000 0.821 333 P CB 0.760 32.238 31.700 -0.370 0.000 1.013 334 F N 3.822 123.883 119.950 0.185 0.000 2.404 334 F HA 0.250 4.776 4.527 -0.001 0.000 0.359 334 F C -1.354 174.565 175.800 0.200 0.000 1.134 334 F CA -1.963 56.130 58.000 0.154 0.000 1.160 334 F CB 0.676 39.715 39.000 0.065 0.000 1.186 334 F HN 0.129 nan 8.300 nan 0.000 0.526 335 P HA -0.051 nan 4.420 nan 0.000 0.271 335 P C -0.441 176.814 177.300 -0.076 0.000 1.216 335 P CA -0.277 62.783 63.100 -0.067 0.000 0.776 335 P CB 0.825 32.503 31.700 -0.036 0.000 0.881 336 N N 2.884 121.460 118.700 -0.206 0.000 2.895 336 N HA 0.011 4.750 4.740 -0.001 0.000 0.277 336 N C -0.009 175.447 175.510 -0.089 0.000 1.185 336 N CA 0.095 53.064 53.050 -0.134 0.000 1.106 336 N CB -0.470 37.932 38.487 -0.142 0.000 1.422 336 N HN 0.304 nan 8.380 nan 0.000 0.521 337 E N 0.252 120.425 120.200 -0.044 0.000 2.428 337 E HA -0.110 4.239 4.350 -0.001 0.000 0.257 337 E C 0.971 177.568 176.600 -0.006 0.000 1.197 337 E CA -0.272 56.116 56.400 -0.021 0.000 0.974 337 E CB 0.770 30.474 29.700 0.007 0.000 0.976 337 E HN 0.520 nan 8.360 nan 0.000 0.463 338 Q N 1.455 121.254 119.800 -0.002 0.000 2.077 338 Q HA -0.275 4.064 4.340 -0.001 0.000 0.206 338 Q C 2.176 178.186 176.000 0.017 0.000 0.989 338 Q CA 2.234 58.040 55.803 0.005 0.000 0.853 338 Q CB -0.054 28.687 28.738 0.004 0.000 0.907 338 Q HN 0.536 nan 8.270 nan 0.000 0.418 339 R N -0.595 119.917 120.500 0.020 0.000 2.105 339 R HA -0.130 4.210 4.340 -0.001 0.000 0.239 339 R C 2.219 178.544 176.300 0.041 0.000 1.135 339 R CA 1.622 57.739 56.100 0.027 0.000 0.967 339 R CB -0.998 29.318 30.300 0.027 0.000 0.861 339 R HN 0.286 nan 8.270 nan 0.000 0.442 340 C N 1.228 120.559 119.300 0.051 0.000 2.435 340 C HA 0.007 4.466 4.460 -0.001 0.000 0.279 340 C C 2.386 177.461 174.990 0.142 0.000 1.321 340 C CA 0.419 59.498 59.018 0.102 0.000 1.752 340 C CB -0.806 26.965 27.740 0.051 0.000 1.959 340 C HN 0.561 nan 8.230 nan 0.000 0.500 341 Q N 1.583 121.431 119.800 0.080 0.000 2.437 341 Q HA -0.121 4.218 4.340 -0.001 0.000 0.210 341 Q C 2.198 178.224 176.000 0.043 0.000 0.972 341 Q CA 1.487 57.333 55.803 0.070 0.000 0.903 341 Q CB -0.171 28.587 28.738 0.034 0.000 0.967 341 Q HN 0.894 nan 8.270 nan 0.000 0.486 342 S N -1.305 114.415 115.700 0.033 0.000 2.469 342 S HA -0.121 4.348 4.470 -0.001 0.000 0.238 342 S C 1.689 176.280 174.600 -0.016 0.000 0.998 342 S CA 0.861 59.066 58.200 0.008 0.000 0.957 342 S CB -0.047 63.157 63.200 0.006 0.000 0.764 342 S HN 0.410 nan 8.310 nan 0.000 0.514 343 C N -0.368 118.914 119.300 -0.030 0.000 2.878 343 C HA 0.354 4.813 4.460 -0.001 0.000 0.490 343 C C 0.577 175.456 174.990 -0.184 0.000 1.339 343 C CA -0.585 58.355 59.018 -0.129 0.000 2.353 343 C CB -0.542 27.068 27.740 -0.216 0.000 3.174 343 C HN 0.561 nan 8.230 nan 0.000 0.569 344 H N 2.847 121.907 119.070 -0.016 0.000 2.782 344 H HA 0.246 4.802 4.556 -0.001 0.000 0.285 344 H C -0.587 174.734 175.328 -0.012 0.000 1.093 344 H CA 0.117 56.157 56.048 -0.014 0.000 1.410 344 H CB 0.512 30.264 29.762 -0.017 0.000 1.439 344 H HN 0.586 nan 8.280 nan 0.000 0.469 345 D N 1.455 121.903 120.400 0.080 0.000 2.533 345 D HA 0.019 4.658 4.640 -0.001 0.000 0.236 345 D C 1.060 177.391 176.300 0.052 0.000 1.137 345 D CA -0.190 53.839 54.000 0.048 0.000 0.867 345 D CB 0.887 41.706 40.800 0.031 0.000 1.170 345 D HN 0.470 nan 8.370 nan 0.000 0.474 346 A N 3.116 125.955 122.820 0.031 0.000 2.285 346 A HA 0.003 4.323 4.320 -0.001 0.000 0.214 346 A C 2.105 179.692 177.584 0.006 0.000 1.188 346 A CA 1.178 53.223 52.037 0.013 0.000 0.707 346 A CB -1.045 17.957 19.000 0.004 0.000 0.771 346 A HN 0.774 nan 8.150 nan 0.000 0.488 347 G N -0.125 108.686 108.800 0.017 0.000 2.422 347 G HA2 0.176 4.136 3.960 -0.001 0.000 0.218 347 G HA3 0.176 4.136 3.960 -0.001 0.000 0.218 347 G C 0.819 175.727 174.900 0.014 0.000 1.146 347 G CA 0.761 45.870 45.100 0.016 0.000 0.769 347 G HN 0.930 nan 8.290 nan 0.000 0.547 348 A N -0.056 122.774 122.820 0.017 0.000 2.328 348 A HA 0.712 5.032 4.320 -0.001 0.000 0.284 348 A C 1.435 178.996 177.584 -0.039 0.000 1.160 348 A CA 0.476 52.521 52.037 0.014 0.000 0.818 348 A CB 1.173 20.192 19.000 0.031 0.000 1.087 348 A HN 0.683 nan 8.150 nan 0.000 0.504 349 A N 2.362 125.155 122.820 -0.044 0.000 1.930 349 A HA 0.323 4.643 4.320 -0.001 0.000 0.215 349 A C 0.266 177.538 177.584 -0.520 0.000 1.176 349 A CA 1.041 52.946 52.037 -0.220 0.000 0.632 349 A CB -0.121 18.820 19.000 -0.097 0.000 0.819 349 A HN 0.773 nan 8.150 nan 0.000 0.445 350 Y N -1.989 118.321 120.300 0.016 0.000 2.512 350 Y HA 0.513 5.062 4.550 -0.001 0.000 0.348 350 Y C 0.480 176.390 175.900 0.016 0.000 0.990 350 Y CA -0.722 57.396 58.100 0.030 0.000 1.033 350 Y CB 1.790 40.275 38.460 0.041 0.000 1.259 350 Y HN -0.062 nan 8.280 nan 0.000 0.461 351 L N 1.884 123.193 121.223 0.142 0.000 2.640 351 L HA 0.535 4.875 4.340 -0.001 0.000 0.230 351 L C 0.867 177.794 176.870 0.096 0.000 1.123 351 L CA 0.425 55.266 54.840 0.001 0.000 0.900 351 L CB 0.025 41.906 42.059 -0.298 0.000 1.146 351 L HN 0.901 nan 8.230 nan 0.000 0.484 352 G N -0.686 108.267 108.800 0.256 0.000 2.356 352 G HA2 0.362 4.321 3.960 -0.001 0.000 0.266 352 G HA3 0.362 4.321 3.960 -0.001 0.000 0.266 352 G C -1.265 173.897 174.900 0.436 0.000 1.312 352 G CA -0.228 45.054 45.100 0.303 0.000 0.922 352 G HN 0.130 nan 8.290 nan 0.000 0.480 353 G N -1.257 107.833 108.800 0.484 0.000 2.695 353 G HA2 0.788 4.747 3.960 -0.001 0.000 0.290 353 G HA3 0.788 4.747 3.960 -0.001 0.000 0.290 353 G C -1.671 173.444 174.900 0.358 0.000 1.410 353 G CA -0.063 45.192 45.100 0.259 0.000 0.844 353 G HN 1.553 nan 8.290 nan 0.000 0.478 354 L N 0.287 121.518 121.223 0.013 0.000 2.408 354 L HA 0.872 5.212 4.340 -0.001 0.000 0.268 354 L C -1.749 175.156 176.870 0.058 0.000 0.986 354 L CA -1.103 53.795 54.840 0.096 0.000 0.820 354 L CB 2.070 44.011 42.059 -0.196 0.000 1.303 354 L HN 0.574 nan 8.230 nan 0.000 0.411 355 L N 5.755 127.095 121.223 0.195 0.000 2.333 355 L HA 0.756 5.096 4.340 -0.001 0.000 0.280 355 L C -1.581 175.326 176.870 0.062 0.000 1.004 355 L CA -0.315 54.594 54.840 0.116 0.000 0.820 355 L CB 1.840 44.041 42.059 0.237 0.000 1.247 355 L HN 0.467 nan 8.230 nan 0.000 0.416 356 V N 4.521 124.418 119.914 -0.028 0.000 2.638 356 V HA 0.717 4.837 4.120 -0.001 0.000 0.306 356 V C -0.754 175.274 176.094 -0.110 0.000 1.052 356 V CA 0.049 62.312 62.300 -0.060 0.000 0.885 356 V CB 2.421 34.192 31.823 -0.086 0.000 0.999 356 V HN 0.932 nan 8.190 nan 0.000 0.424 357 T N 4.640 119.138 114.554 -0.095 0.000 2.792 357 T HA 0.604 4.954 4.350 -0.001 0.000 0.280 357 T C -0.510 174.126 174.700 -0.106 0.000 0.990 357 T CA -0.309 61.723 62.100 -0.113 0.000 0.960 357 T CB 1.452 70.280 68.868 -0.067 0.000 0.939 357 T HN 0.845 nan 8.240 nan 0.000 0.439 358 T N 1.131 115.619 114.554 -0.110 0.000 2.909 358 T HA 0.566 4.915 4.350 -0.001 0.000 0.299 358 T C -0.314 174.372 174.700 -0.022 0.000 1.073 358 T CA -0.557 61.489 62.100 -0.089 0.000 0.999 358 T CB 1.614 70.389 68.868 -0.155 0.000 1.098 358 T HN 0.553 nan 8.240 nan 0.000 0.477 359 S N 2.335 118.053 115.700 0.031 0.000 2.564 359 S HA 0.363 4.832 4.470 -0.001 0.000 0.278 359 S C 1.038 175.698 174.600 0.099 0.000 1.333 359 S CA -0.529 57.709 58.200 0.064 0.000 1.048 359 S CB -0.225 63.024 63.200 0.081 0.000 0.900 359 S HN 0.650 nan 8.310 nan 0.000 0.505 360 I N 1.224 121.867 120.570 0.121 0.000 3.966 360 I HA 0.485 4.655 4.170 -0.001 0.000 0.324 360 I C 1.243 177.517 176.117 0.262 0.000 1.517 360 I CA -0.287 61.114 61.300 0.169 0.000 1.117 360 I CB 0.172 38.272 38.000 0.166 0.000 1.190 360 I HN 0.550 nan 8.210 nan 0.000 0.466 361 E N 2.346 122.677 120.200 0.218 0.000 2.118 361 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 361 E C 1.846 178.603 176.600 0.261 0.000 0.992 361 E CA 1.732 58.281 56.400 0.248 0.000 0.804 361 E CB 0.023 29.799 29.700 0.126 0.000 0.741 361 E HN 0.448 nan 8.360 nan 0.000 0.458 362 E N -0.527 119.787 120.200 0.190 0.000 2.273 362 E HA -0.146 4.204 4.350 -0.001 0.000 0.198 362 E C 1.905 178.580 176.600 0.124 0.000 1.002 362 E CA 1.100 57.601 56.400 0.167 0.000 0.828 362 E CB -0.548 29.272 29.700 0.200 0.000 0.747 362 E HN 0.437 nan 8.360 nan 0.000 0.491 363 G N -0.977 107.867 108.800 0.075 0.000 2.598 363 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.215 363 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.215 363 G C 0.893 175.593 174.900 -0.334 0.000 1.131 363 G CA 0.267 45.270 45.100 -0.163 0.000 0.785 363 G HN 0.263 nan 8.290 nan 0.000 0.539 364 Y N -0.495 119.825 120.300 0.033 0.000 2.467 364 Y HA 0.328 4.877 4.550 -0.001 0.000 0.259 364 Y C 0.993 176.911 175.900 0.029 0.000 1.084 364 Y CA -0.328 57.787 58.100 0.026 0.000 1.275 364 Y CB 0.750 39.223 38.460 0.022 0.000 1.208 364 Y HN -0.001 nan 8.280 nan 0.000 0.511 365 E N 0.000 120.311 120.200 0.184 0.000 2.725 365 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 365 E CA 0.000 56.473 56.400 0.121 0.000 0.976 365 E CB 0.000 29.766 29.700 0.110 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440