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 3emx_1_A DATA FIRST_RESID 224 DATA SEQUENCE SLSYVKEGLA VLEDGRLIYI TPEEFRQLLQ GDAILAVYSK TCPHCHRDWP DATA SEQUENCE QLIQASKEVD VPIVMFIWGS LIGERELSAA RLEMNKAGVE GTPTLVFYKE DATA SEQUENCE GRIVDKLVGA TPWSLKVEKA REIY 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 224 S HA 0.000 nan 4.470 nan 0.000 0.327 224 S C 0.000 174.536 174.600 -0.107 0.000 1.055 224 S CA 0.000 58.207 58.200 0.012 0.000 1.107 224 S CB 0.000 63.027 63.200 -0.289 0.000 0.593 225 L N 4.234 125.276 121.223 -0.301 0.000 2.127 225 L HA 0.101 4.440 4.340 -0.002 0.000 0.211 225 L C 2.208 178.786 176.870 -0.487 0.000 1.089 225 L CA 2.615 57.001 54.840 -0.758 0.000 0.757 225 L CB -0.873 40.454 42.059 -1.221 0.000 0.899 225 L HN 0.769 nan 8.230 nan 0.000 0.434 226 S N -1.154 114.346 115.700 -0.333 0.000 2.419 226 S HA -0.155 4.314 4.470 -0.002 0.000 0.235 226 S C 1.032 175.560 174.600 -0.120 0.000 1.019 226 S CA 1.206 59.281 58.200 -0.209 0.000 0.982 226 S CB -0.393 62.641 63.200 -0.277 0.000 0.789 226 S HN 0.590 nan 8.310 nan 0.000 0.490 227 Y N 0.334 120.634 120.300 0.001 0.000 2.524 227 Y HA 0.408 4.957 4.550 -0.001 0.000 0.266 227 Y C 0.320 176.214 175.900 -0.010 0.000 1.180 227 Y CA -1.384 56.717 58.100 0.003 0.000 1.244 227 Y CB -0.727 37.754 38.460 0.034 0.000 1.125 227 Y HN -0.081 nan 8.280 nan 0.000 0.524 228 V N 1.766 121.701 119.914 0.035 0.000 2.498 228 V HA 0.126 4.245 4.120 -0.002 0.000 0.279 228 V C 0.341 176.428 176.094 -0.011 0.000 1.048 228 V CA -1.165 61.139 62.300 0.007 0.000 0.967 228 V CB 1.190 32.914 31.823 -0.165 0.000 0.988 228 V HN 0.029 nan 8.190 nan 0.000 0.473 229 K N 5.726 126.144 120.400 0.031 0.000 2.416 229 K HA 0.068 4.387 4.320 -0.002 0.000 0.283 229 K C 0.575 177.176 176.600 0.001 0.000 1.037 229 K CA 0.123 56.376 56.287 -0.057 0.000 0.995 229 K CB 0.378 32.741 32.500 -0.228 0.000 0.938 229 K HN 0.804 nan 8.250 nan 0.000 0.475 230 E N 2.855 122.994 120.200 -0.100 0.000 2.371 230 E HA 0.512 4.861 4.350 -0.002 0.000 0.257 230 E C 0.391 176.963 176.600 -0.047 0.000 1.134 230 E CA -0.271 56.046 56.400 -0.138 0.000 0.919 230 E CB 0.914 30.431 29.700 -0.305 0.000 1.025 230 E HN 0.729 nan 8.360 nan 0.000 0.438 231 G N 0.205 108.972 108.800 -0.056 0.000 2.302 231 G HA2 0.133 4.092 3.960 -0.002 0.000 0.264 231 G HA3 0.133 4.092 3.960 -0.002 0.000 0.264 231 G C -1.409 173.533 174.900 0.069 0.000 1.335 231 G CA -0.621 44.511 45.100 0.054 0.000 0.982 231 G HN 0.438 nan 8.290 nan 0.000 0.473 232 L N 0.492 121.783 121.223 0.112 0.000 2.329 232 L HA 0.848 5.187 4.340 -0.002 0.000 0.279 232 L C 0.508 177.390 176.870 0.020 0.000 1.014 232 L CA -0.477 54.409 54.840 0.076 0.000 0.814 232 L CB 1.564 43.631 42.059 0.012 0.000 1.257 232 L HN 1.356 nan 8.230 nan 0.000 0.424 233 A N 2.140 124.930 122.820 -0.050 0.000 2.602 233 A HA 0.745 5.064 4.320 -0.002 0.000 0.290 233 A C -1.731 175.787 177.584 -0.110 0.000 1.114 233 A CA -0.520 51.378 52.037 -0.233 0.000 0.683 233 A CB 2.106 20.690 19.000 -0.694 0.000 1.281 233 A HN 0.410 nan 8.150 nan 0.000 0.416 234 V N 0.792 120.626 119.914 -0.134 0.000 2.555 234 V HA 0.711 4.830 4.120 -0.002 0.000 0.302 234 V C -1.366 174.658 176.094 -0.117 0.000 1.038 234 V CA -0.717 61.523 62.300 -0.100 0.000 0.887 234 V CB 1.322 33.099 31.823 -0.076 0.000 0.991 234 V HN 1.074 nan 8.190 nan 0.000 0.434 235 L N 6.149 127.311 121.223 -0.102 0.000 2.259 235 L HA 0.603 4.942 4.340 -0.002 0.000 0.288 235 L C -0.206 176.605 176.870 -0.098 0.000 1.051 235 L CA 0.387 55.168 54.840 -0.097 0.000 0.824 235 L CB 0.892 42.897 42.059 -0.091 0.000 1.206 235 L HN 0.880 nan 8.230 nan 0.000 0.429 236 E N 3.959 124.104 120.200 -0.091 0.000 2.182 236 E HA 0.273 4.622 4.350 -0.002 0.000 0.258 236 E C -0.796 175.752 176.600 -0.088 0.000 0.879 236 E CA -0.480 55.869 56.400 -0.085 0.000 0.754 236 E CB 0.637 30.295 29.700 -0.070 0.000 1.162 236 E HN 0.594 nan 8.360 nan 0.000 0.419 237 D N 4.056 124.397 120.400 -0.099 0.000 2.686 237 D HA -0.212 4.427 4.640 -0.002 0.000 0.235 237 D C 0.728 176.953 176.300 -0.124 0.000 1.160 237 D CA 1.772 55.707 54.000 -0.109 0.000 0.645 237 D CB -1.237 39.511 40.800 -0.087 0.000 1.039 237 D HN 0.984 nan 8.370 nan 0.000 0.423 238 G N -0.477 108.232 108.800 -0.152 0.000 2.162 238 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.260 238 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.260 238 G C 0.283 175.100 174.900 -0.139 0.000 0.976 238 G CA 0.437 45.427 45.100 -0.184 0.000 0.655 238 G HN 0.552 nan 8.290 nan 0.000 0.533 239 R N -0.521 119.922 120.500 -0.095 0.000 2.494 239 R HA 0.617 4.956 4.340 -0.002 0.000 0.305 239 R C 0.128 176.402 176.300 -0.044 0.000 0.959 239 R CA -0.912 55.159 56.100 -0.049 0.000 0.864 239 R CB 1.474 31.754 30.300 -0.033 0.000 1.159 239 R HN 0.169 nan 8.270 nan 0.000 0.446 240 L N 4.363 125.579 121.223 -0.012 0.000 2.367 240 L HA 0.326 4.665 4.340 -0.002 0.000 0.275 240 L C -0.101 176.723 176.870 -0.075 0.000 1.129 240 L CA 0.076 54.862 54.840 -0.091 0.000 0.839 240 L CB 0.474 42.465 42.059 -0.113 0.000 1.133 240 L HN 0.459 nan 8.230 nan 0.000 0.453 241 I N 3.429 123.914 120.570 -0.143 0.000 2.411 241 I HA 0.249 4.418 4.170 -0.002 0.000 0.284 241 I C -0.683 175.366 176.117 -0.113 0.000 1.012 241 I CA -0.507 60.765 61.300 -0.048 0.000 1.119 241 I CB 1.005 38.986 38.000 -0.030 0.000 1.261 241 I HN 0.357 nan 8.210 nan 0.000 0.448 242 Y N 6.782 127.089 120.300 0.012 0.000 2.359 242 Y HA 0.446 4.995 4.550 -0.001 0.000 0.330 242 Y C 0.682 176.593 175.900 0.019 0.000 1.143 242 Y CA -0.132 57.975 58.100 0.013 0.000 1.318 242 Y CB 0.853 39.312 38.460 -0.001 0.000 1.234 242 Y HN 0.414 nan 8.280 nan 0.000 0.522 243 I N -1.109 119.540 120.570 0.131 0.000 3.294 243 I HA 0.722 4.891 4.170 -0.002 0.000 0.311 243 I C -0.296 175.884 176.117 0.105 0.000 1.111 243 I CA -1.120 60.241 61.300 0.101 0.000 0.976 243 I CB 2.154 40.204 38.000 0.083 0.000 1.260 243 I HN 0.506 nan 8.210 nan 0.000 0.474 244 T N -1.463 113.142 114.554 0.085 0.000 2.881 244 T HA 0.464 4.813 4.350 -0.002 0.000 0.278 244 T C -2.060 172.689 174.700 0.082 0.000 0.982 244 T CA -1.634 60.506 62.100 0.066 0.000 0.989 244 T CB 1.238 70.136 68.868 0.051 0.000 1.058 244 T HN 0.467 nan 8.240 nan 0.000 0.529 245 P HA -0.068 nan 4.420 nan 0.000 0.216 245 P C 1.236 178.611 177.300 0.127 0.000 1.150 245 P CA 1.021 64.152 63.100 0.052 0.000 0.837 245 P CB 0.053 31.755 31.700 0.004 0.000 0.786 246 E N -0.252 119.997 120.200 0.081 0.000 2.033 246 E HA -0.233 4.116 4.350 -0.002 0.000 0.199 246 E C 2.055 178.700 176.600 0.076 0.000 1.011 246 E CA 1.420 57.861 56.400 0.069 0.000 0.815 246 E CB -1.013 28.713 29.700 0.043 0.000 0.755 246 E HN 0.214 nan 8.360 nan 0.000 0.451 247 E N 0.004 120.249 120.200 0.075 0.000 2.085 247 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 247 E C 1.759 178.402 176.600 0.071 0.000 0.994 247 E CA 0.949 57.383 56.400 0.056 0.000 0.801 247 E CB -0.464 29.266 29.700 0.050 0.000 0.743 247 E HN 0.282 nan 8.360 nan 0.000 0.453 248 F N 1.008 120.938 119.950 -0.033 0.000 2.063 248 F HA -0.258 4.268 4.527 -0.002 0.000 0.298 248 F C 2.342 178.093 175.800 -0.080 0.000 1.109 248 F CA 2.188 60.157 58.000 -0.051 0.000 1.212 248 F CB -0.184 38.801 39.000 -0.025 0.000 0.973 248 F HN -0.048 nan 8.300 nan 0.000 0.480 249 R N -0.463 120.099 120.500 0.103 0.000 2.073 249 R HA -0.206 4.133 4.340 -0.002 0.000 0.234 249 R C 2.278 178.515 176.300 -0.104 0.000 1.134 249 R CA 1.575 57.660 56.100 -0.026 0.000 0.952 249 R CB -0.605 29.736 30.300 0.068 0.000 0.850 249 R HN 0.311 nan 8.270 nan 0.000 0.433 250 Q N 0.974 120.741 119.800 -0.054 0.000 2.062 250 Q HA -0.173 4.166 4.340 -0.002 0.000 0.209 250 Q C 1.993 177.924 176.000 -0.115 0.000 0.996 250 Q CA 1.783 57.548 55.803 -0.062 0.000 0.859 250 Q CB -0.376 28.344 28.738 -0.031 0.000 0.920 250 Q HN 0.312 nan 8.270 nan 0.000 0.415 251 L N -0.443 120.686 121.223 -0.157 0.000 2.079 251 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 251 L C 2.156 178.859 176.870 -0.280 0.000 1.081 251 L CA 0.886 55.607 54.840 -0.198 0.000 0.752 251 L CB -0.423 41.508 42.059 -0.213 0.000 0.896 251 L HN 0.283 nan 8.230 nan 0.000 0.433 252 L N -0.373 120.596 121.223 -0.423 0.000 2.549 252 L HA -0.145 4.194 4.340 -0.002 0.000 0.229 252 L C 2.345 179.047 176.870 -0.280 0.000 1.158 252 L CA 0.443 54.934 54.840 -0.582 0.000 0.842 252 L CB -0.442 41.086 42.059 -0.885 0.000 0.952 252 L HN 0.426 nan 8.230 nan 0.000 0.452 253 Q N -0.057 119.656 119.800 -0.145 0.000 2.435 253 Q HA 0.059 4.398 4.340 -0.002 0.000 0.207 253 Q C 1.263 177.263 176.000 -0.001 0.000 0.956 253 Q CA 0.859 56.639 55.803 -0.038 0.000 0.917 253 Q CB 0.136 28.858 28.738 -0.026 0.000 0.997 253 Q HN 0.515 nan 8.270 nan 0.000 0.497 254 G N 0.725 109.510 108.800 -0.026 0.000 3.099 254 G HA2 0.230 4.189 3.960 -0.002 0.000 0.151 254 G HA3 0.230 4.189 3.960 -0.002 0.000 0.151 254 G C -1.064 173.873 174.900 0.061 0.000 1.265 254 G CA -0.468 44.639 45.100 0.011 0.000 0.981 254 G HN -0.034 nan 8.290 nan 0.000 0.601 255 D N 1.056 121.482 120.400 0.044 0.000 2.280 255 D HA 0.644 5.283 4.640 -0.002 0.000 0.243 255 D C 0.119 176.378 176.300 -0.068 0.000 1.129 255 D CA 0.515 54.564 54.000 0.082 0.000 0.848 255 D CB 1.379 42.197 40.800 0.030 0.000 1.107 255 D HN 0.599 nan 8.370 nan 0.000 0.471 256 A N 2.285 125.117 122.820 0.019 0.000 2.599 256 A HA 0.569 4.888 4.320 -0.002 0.000 0.294 256 A C -1.297 176.317 177.584 0.051 0.000 1.055 256 A CA -0.721 51.266 52.037 -0.082 0.000 0.683 256 A CB 0.830 19.725 19.000 -0.174 0.000 1.278 256 A HN 0.448 nan 8.150 nan 0.000 0.412 257 I N 1.708 122.235 120.570 -0.072 0.000 2.339 257 I HA 0.379 4.549 4.170 -0.002 0.000 0.290 257 I C -0.477 175.572 176.117 -0.114 0.000 0.994 257 I CA -0.676 60.535 61.300 -0.149 0.000 1.191 257 I CB 1.529 39.356 38.000 -0.288 0.000 1.343 257 I HN 0.598 nan 8.210 nan 0.000 0.458 258 L N 7.401 128.610 121.223 -0.024 0.000 2.265 258 L HA 0.678 5.017 4.340 -0.002 0.000 0.288 258 L C 0.053 176.957 176.870 0.056 0.000 1.058 258 L CA 0.066 54.920 54.840 0.024 0.000 0.809 258 L CB 0.969 43.104 42.059 0.126 0.000 1.179 258 L HN 0.678 nan 8.230 nan 0.000 0.429 259 A N 5.491 128.355 122.820 0.072 0.000 2.260 259 A HA 0.634 4.953 4.320 -0.002 0.000 0.314 259 A C -0.707 177.038 177.584 0.268 0.000 1.257 259 A CA -0.563 51.545 52.037 0.119 0.000 0.871 259 A CB 0.708 19.680 19.000 -0.047 0.000 1.166 259 A HN 0.557 nan 8.150 nan 0.000 0.522 260 V N 4.452 124.588 119.914 0.370 0.000 2.334 260 V HA 0.305 4.424 4.120 -0.002 0.000 0.267 260 V C -0.824 175.579 176.094 0.515 0.000 1.040 260 V CA -0.050 62.533 62.300 0.471 0.000 0.866 260 V CB -0.451 31.587 31.823 0.358 0.000 1.019 260 V HN 0.767 nan 8.190 nan 0.000 0.468 261 Y N 2.275 122.671 120.300 0.159 0.000 2.598 261 Y HA 0.726 5.275 4.550 -0.002 0.000 0.340 261 Y C 0.314 176.192 175.900 -0.037 0.000 1.038 261 Y CA -1.017 57.097 58.100 0.024 0.000 1.100 261 Y CB 2.465 40.880 38.460 -0.076 0.000 1.281 261 Y HN 0.509 nan 8.280 nan 0.000 0.488 262 S N 0.844 116.568 115.700 0.041 0.000 2.548 262 S HA 0.382 4.851 4.470 -0.002 0.000 0.276 262 S C -0.017 174.595 174.600 0.020 0.000 1.129 262 S CA -0.766 57.487 58.200 0.088 0.000 0.931 262 S CB 1.174 64.445 63.200 0.118 0.000 1.068 262 S HN 0.728 nan 8.310 nan 0.000 0.480 263 K N 1.352 121.784 120.400 0.052 0.000 2.288 263 K HA -0.018 4.301 4.320 -0.002 0.000 0.201 263 K C 1.581 178.285 176.600 0.173 0.000 1.048 263 K CA 1.503 57.791 56.287 0.002 0.000 0.956 263 K CB -0.143 32.335 32.500 -0.037 0.000 0.746 263 K HN 0.787 nan 8.250 nan 0.000 0.461 264 T N -2.110 112.554 114.554 0.183 0.000 3.144 264 T HA 0.064 4.413 4.350 -0.002 0.000 0.249 264 T C 0.511 175.256 174.700 0.075 0.000 1.089 264 T CA -0.494 61.688 62.100 0.137 0.000 0.989 264 T CB -0.556 68.403 68.868 0.151 0.000 0.992 264 T HN 0.110 nan 8.240 nan 0.000 0.540 265 C N 4.019 123.378 119.300 0.099 0.000 2.255 265 C HA 0.579 5.038 4.460 -0.002 0.000 0.326 265 C C -0.968 174.054 174.990 0.053 0.000 1.258 265 C CA -2.295 56.748 59.018 0.042 0.000 1.676 265 C CB 1.393 29.146 27.740 0.021 0.000 2.314 265 C HN 0.264 nan 8.230 nan 0.000 0.509 266 P HA -0.135 nan 4.420 nan 0.000 0.219 266 P C 1.129 178.318 177.300 -0.185 0.000 1.150 266 P CA 1.648 64.618 63.100 -0.217 0.000 0.814 266 P CB -0.093 31.389 31.700 -0.363 0.000 0.787 267 H N -0.525 118.545 119.070 0.001 0.000 2.357 267 H HA -0.017 4.538 4.556 -0.002 0.000 0.301 267 H C 2.300 177.593 175.328 -0.058 0.000 1.082 267 H CA 1.192 57.233 56.048 -0.013 0.000 1.342 267 H CB -1.187 28.559 29.762 -0.026 0.000 1.389 267 H HN 0.205 nan 8.280 nan 0.000 0.511 268 C N 0.665 119.928 119.300 -0.061 0.000 2.425 268 C HA -0.104 4.356 4.460 -0.002 0.000 0.277 268 C C 2.652 177.556 174.990 -0.144 0.000 1.280 268 C CA 0.407 59.187 59.018 -0.397 0.000 1.744 268 C CB -1.033 26.272 27.740 -0.725 0.000 1.989 268 C HN 0.631 nan 8.230 nan 0.000 0.491 269 H N 0.744 119.763 119.070 -0.084 0.000 2.353 269 H HA -0.069 4.486 4.556 -0.002 0.000 0.300 269 H C 2.450 177.842 175.328 0.107 0.000 1.090 269 H CA 1.277 57.333 56.048 0.014 0.000 1.327 269 H CB -0.140 29.598 29.762 -0.040 0.000 1.383 269 H HN 0.547 nan 8.280 nan 0.000 0.508 270 R N 0.437 121.051 120.500 0.190 0.000 2.075 270 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 270 R C 1.815 178.231 176.300 0.194 0.000 1.126 270 R CA 1.456 57.654 56.100 0.164 0.000 0.963 270 R CB -0.347 30.029 30.300 0.127 0.000 0.858 270 R HN 0.332 nan 8.270 nan 0.000 0.435 271 D N 0.090 120.613 120.400 0.205 0.000 2.234 271 D HA -0.146 4.493 4.640 -0.002 0.000 0.205 271 D C 1.640 178.174 176.300 0.390 0.000 0.962 271 D CA 0.475 54.631 54.000 0.260 0.000 0.855 271 D CB -0.106 40.833 40.800 0.231 0.000 0.951 271 D HN 0.300 nan 8.370 nan 0.000 0.500 272 W N 1.383 122.801 121.300 0.196 0.000 2.302 272 W HA -0.189 4.470 4.660 -0.002 0.000 0.320 272 W C -1.009 175.582 176.519 0.121 0.000 1.241 272 W CA 1.081 58.555 57.345 0.216 0.000 1.264 272 W CB -1.161 28.375 29.460 0.125 0.000 1.154 272 W HN 0.115 nan 8.180 nan 0.000 0.483 273 P HA -0.216 nan 4.420 nan 0.000 0.218 273 P C 1.537 178.806 177.300 -0.051 0.000 1.148 273 P CA 1.863 64.887 63.100 -0.125 0.000 0.822 273 P CB -0.359 31.346 31.700 0.008 0.000 0.784 274 Q N -0.820 119.042 119.800 0.103 0.000 2.079 274 Q HA -0.089 4.250 4.340 -0.002 0.000 0.200 274 Q C 2.184 178.262 176.000 0.131 0.000 0.974 274 Q CA 0.942 56.866 55.803 0.201 0.000 0.840 274 Q CB -1.332 27.559 28.738 0.254 0.000 0.898 274 Q HN 0.244 nan 8.270 nan 0.000 0.430 275 L N 0.755 122.046 121.223 0.113 0.000 2.056 275 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 275 L C 1.992 178.785 176.870 -0.128 0.000 1.078 275 L CA 1.285 56.162 54.840 0.062 0.000 0.749 275 L CB -0.579 41.573 42.059 0.155 0.000 0.901 275 L HN 0.081 nan 8.230 nan 0.000 0.433 276 I N -0.500 119.877 120.570 -0.322 0.000 2.208 276 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 276 I C 2.529 178.445 176.117 -0.335 0.000 1.097 276 I CA 1.231 62.268 61.300 -0.437 0.000 1.363 276 I CB -1.432 36.194 38.000 -0.622 0.000 1.051 276 I HN 0.432 nan 8.210 nan 0.000 0.413 277 Q N 0.464 120.055 119.800 -0.350 0.000 2.079 277 Q HA -0.078 4.261 4.340 -0.002 0.000 0.200 277 Q C 2.438 178.119 176.000 -0.531 0.000 0.974 277 Q CA 1.790 57.263 55.803 -0.551 0.000 0.840 277 Q CB -0.404 27.793 28.738 -0.903 0.000 0.898 277 Q HN 0.535 nan 8.270 nan 0.000 0.430 278 A N 1.133 123.795 122.820 -0.263 0.000 1.917 278 A HA -0.225 4.095 4.320 -0.002 0.000 0.219 278 A C 2.322 179.843 177.584 -0.105 0.000 1.182 278 A CA 2.366 54.362 52.037 -0.067 0.000 0.633 278 A CB -0.775 18.290 19.000 0.107 0.000 0.819 278 A HN 0.514 nan 8.150 nan 0.000 0.448 279 S N -0.183 115.434 115.700 -0.139 0.000 2.442 279 S HA -0.143 4.326 4.470 -0.002 0.000 0.236 279 S C 1.512 176.027 174.600 -0.142 0.000 1.007 279 S CA 1.526 59.650 58.200 -0.127 0.000 0.965 279 S CB -0.341 62.774 63.200 -0.141 0.000 0.773 279 S HN 0.630 nan 8.310 nan 0.000 0.504 280 K N 0.589 120.870 120.400 -0.199 0.000 2.444 280 K HA 0.189 4.508 4.320 -0.002 0.000 0.193 280 K C 1.270 177.770 176.600 -0.168 0.000 1.024 280 K CA 0.508 56.681 56.287 -0.190 0.000 1.077 280 K CB 0.204 32.562 32.500 -0.236 0.000 0.833 280 K HN 0.409 nan 8.250 nan 0.000 0.517 281 E N 0.304 120.413 120.200 -0.152 0.000 2.511 281 E HA 0.030 4.380 4.350 -0.002 0.000 0.209 281 E C 0.523 177.122 176.600 -0.002 0.000 0.986 281 E CA 0.205 56.561 56.400 -0.074 0.000 0.974 281 E CB 0.818 30.490 29.700 -0.047 0.000 1.030 281 E HN 0.130 nan 8.360 nan 0.000 0.490 282 V N -1.815 118.091 119.914 -0.013 0.000 3.113 282 V HA 0.482 4.601 4.120 -0.002 0.000 0.316 282 V C 0.143 176.219 176.094 -0.030 0.000 1.125 282 V CA -0.775 61.531 62.300 0.010 0.000 1.026 282 V CB 2.311 34.160 31.823 0.042 0.000 1.080 282 V HN -0.303 nan 8.190 nan 0.000 0.444 283 D N 0.174 120.552 120.400 -0.038 0.000 2.380 283 D HA 0.147 4.786 4.640 -0.002 0.000 0.212 283 D C 0.813 177.050 176.300 -0.105 0.000 1.021 283 D CA 0.672 54.636 54.000 -0.061 0.000 0.884 283 D CB 1.136 41.910 40.800 -0.044 0.000 1.001 283 D HN 0.414 nan 8.370 nan 0.000 0.506 284 V N 2.900 122.718 119.914 -0.160 0.000 2.655 284 V HA 0.109 4.228 4.120 -0.002 0.000 0.300 284 V C -2.275 173.703 176.094 -0.194 0.000 1.044 284 V CA -1.289 60.850 62.300 -0.269 0.000 1.095 284 V CB 1.039 32.506 31.823 -0.593 0.000 0.952 284 V HN -0.081 nan 8.190 nan 0.000 0.485 285 P HA 0.217 nan 4.420 nan 0.000 0.267 285 P C -0.527 176.688 177.300 -0.141 0.000 1.205 285 P CA 0.278 63.294 63.100 -0.141 0.000 0.765 285 P CB 0.163 31.782 31.700 -0.135 0.000 0.828 286 I N 3.632 124.132 120.570 -0.116 0.000 2.301 286 I HA 0.150 4.319 4.170 -0.002 0.000 0.292 286 I C 0.046 176.104 176.117 -0.099 0.000 1.046 286 I CA -0.715 60.520 61.300 -0.107 0.000 1.282 286 I CB 0.886 38.831 38.000 -0.092 0.000 1.409 286 I HN -0.004 nan 8.210 nan 0.000 0.484 287 V N 7.688 127.541 119.914 -0.102 0.000 2.439 287 V HA 0.395 4.515 4.120 -0.002 0.000 0.282 287 V C 0.318 176.423 176.094 0.018 0.000 1.039 287 V CA -0.422 61.835 62.300 -0.071 0.000 0.913 287 V CB 1.572 33.283 31.823 -0.187 0.000 0.983 287 V HN 0.644 nan 8.190 nan 0.000 0.460 288 M N 5.267 124.907 119.600 0.067 0.000 2.294 288 M HA 0.484 4.963 4.480 -0.002 0.000 0.335 288 M C -1.118 175.329 176.300 0.245 0.000 1.079 288 M CA -0.385 54.964 55.300 0.082 0.000 0.982 288 M CB 2.151 34.707 32.600 -0.073 0.000 1.651 288 M HN 0.660 nan 8.290 nan 0.000 0.437 289 F N 5.107 125.136 119.950 0.130 0.000 2.411 289 F HA 0.633 5.159 4.527 -0.002 0.000 0.352 289 F C -1.294 174.570 175.800 0.108 0.000 1.123 289 F CA -0.729 57.330 58.000 0.098 0.000 1.044 289 F CB 0.651 39.728 39.000 0.129 0.000 1.135 289 F HN 0.447 nan 8.300 nan 0.000 0.461 290 I N 6.982 127.193 120.570 -0.597 0.000 2.420 290 I HA 0.133 4.302 4.170 -0.002 0.000 0.282 290 I C -1.148 174.536 176.117 -0.722 0.000 1.019 290 I CA -0.672 60.328 61.300 -0.501 0.000 1.130 290 I CB 0.824 38.659 38.000 -0.275 0.000 1.262 290 I HN 0.691 nan 8.210 nan 0.000 0.454 291 W N 6.752 127.521 121.300 -0.884 0.000 2.238 291 W HA 0.579 5.238 4.660 -0.002 0.000 0.321 291 W C 0.382 176.756 176.519 -0.242 0.000 1.293 291 W CA 0.686 57.702 57.345 -0.548 0.000 1.204 291 W CB 1.188 30.493 29.460 -0.259 0.000 1.167 291 W HN 0.521 nan 8.180 nan 0.000 0.553 292 G N 2.025 110.050 108.800 -1.292 0.000 2.608 292 G HA2 0.218 4.177 3.960 -0.002 0.000 0.291 292 G HA3 0.218 4.177 3.960 -0.002 0.000 0.291 292 G C -0.273 173.736 174.900 -1.485 0.000 1.425 292 G CA -0.379 44.030 45.100 -1.152 0.000 0.787 292 G HN 0.332 nan 8.290 nan 0.000 0.484 293 S N -0.802 114.379 115.700 -0.865 0.000 2.419 293 S HA -0.064 4.405 4.470 -0.002 0.000 0.233 293 S C 1.846 176.230 174.600 -0.361 0.000 1.016 293 S CA 1.020 58.902 58.200 -0.530 0.000 0.974 293 S CB -0.214 62.869 63.200 -0.194 0.000 0.786 293 S HN 0.344 nan 8.310 nan 0.000 0.492 294 L N 0.914 121.936 121.223 -0.335 0.000 2.728 294 L HA 0.401 4.741 4.340 -0.002 0.000 0.235 294 L C 0.221 176.964 176.870 -0.213 0.000 1.197 294 L CA -0.082 54.631 54.840 -0.213 0.000 0.992 294 L CB -0.357 41.606 42.059 -0.160 0.000 1.263 294 L HN 0.213 nan 8.230 nan 0.000 0.484 295 I N 0.328 120.717 120.570 -0.302 0.000 2.752 295 I HA 0.240 4.409 4.170 -0.002 0.000 0.287 295 I C 1.256 177.320 176.117 -0.088 0.000 1.188 295 I CA 0.275 61.450 61.300 -0.208 0.000 1.427 295 I CB 0.669 38.511 38.000 -0.264 0.000 1.365 295 I HN 0.167 nan 8.210 nan 0.000 0.585 296 G N 5.156 113.929 108.800 -0.045 0.000 2.467 296 G HA2 0.125 4.084 3.960 -0.002 0.000 0.257 296 G HA3 0.125 4.084 3.960 -0.002 0.000 0.257 296 G C 0.476 175.381 174.900 0.007 0.000 1.227 296 G CA -0.344 44.744 45.100 -0.020 0.000 0.835 296 G HN 0.847 nan 8.290 nan 0.000 0.556 297 E N 0.674 120.880 120.200 0.009 0.000 2.070 297 E HA -0.196 4.153 4.350 -0.002 0.000 0.197 297 E C 2.591 179.198 176.600 0.011 0.000 1.004 297 E CA 1.237 57.649 56.400 0.021 0.000 0.805 297 E CB 0.019 29.728 29.700 0.015 0.000 0.744 297 E HN 0.541 nan 8.360 nan 0.000 0.451 298 R N 0.709 121.208 120.500 -0.002 0.000 2.090 298 R HA -0.083 4.256 4.340 -0.002 0.000 0.228 298 R C 2.182 178.457 176.300 -0.043 0.000 1.110 298 R CA 0.938 57.029 56.100 -0.014 0.000 0.973 298 R CB -0.363 29.931 30.300 -0.009 0.000 0.869 298 R HN 0.271 nan 8.270 nan 0.000 0.440 299 E N 1.250 121.426 120.200 -0.040 0.000 2.070 299 E HA -0.222 4.127 4.350 -0.002 0.000 0.197 299 E C 2.016 178.566 176.600 -0.083 0.000 1.004 299 E CA 1.251 57.605 56.400 -0.077 0.000 0.805 299 E CB -0.219 29.473 29.700 -0.013 0.000 0.744 299 E HN 0.090 nan 8.360 nan 0.000 0.451 300 L N 1.407 122.640 121.223 0.017 0.000 2.017 300 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 300 L C 2.430 179.251 176.870 -0.082 0.000 1.073 300 L CA 2.413 57.279 54.840 0.043 0.000 0.745 300 L CB -0.817 41.334 42.059 0.154 0.000 0.894 300 L HN 0.121 nan 8.230 nan 0.000 0.432 301 S N -0.319 115.351 115.700 -0.050 0.000 2.368 301 S HA -0.146 4.323 4.470 -0.002 0.000 0.225 301 S C 2.181 176.732 174.600 -0.083 0.000 1.030 301 S CA 0.979 59.148 58.200 -0.051 0.000 0.999 301 S CB -1.253 61.936 63.200 -0.018 0.000 0.844 301 S HN 0.556 nan 8.310 nan 0.000 0.459 302 A N 2.503 125.259 122.820 -0.106 0.000 1.903 302 A HA 0.052 4.371 4.320 -0.002 0.000 0.219 302 A C 2.575 180.086 177.584 -0.122 0.000 1.191 302 A CA 2.410 54.390 52.037 -0.094 0.000 0.638 302 A CB -1.605 17.302 19.000 -0.155 0.000 0.823 302 A HN 0.982 nan 8.150 nan 0.000 0.451 303 A N -1.075 121.511 122.820 -0.391 0.000 1.929 303 A HA -0.078 4.241 4.320 -0.002 0.000 0.216 303 A C 2.234 179.615 177.584 -0.339 0.000 1.176 303 A CA 1.519 53.260 52.037 -0.492 0.000 0.628 303 A CB -0.443 17.780 19.000 -1.295 0.000 0.816 303 A HN 0.543 nan 8.150 nan 0.000 0.444 304 R N -0.810 119.515 120.500 -0.291 0.000 2.096 304 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 304 R C 2.028 178.291 176.300 -0.062 0.000 1.127 304 R CA 1.555 57.558 56.100 -0.161 0.000 0.968 304 R CB -0.370 29.870 30.300 -0.100 0.000 0.861 304 R HN 0.460 nan 8.270 nan 0.000 0.440 305 L N 1.288 122.494 121.223 -0.028 0.000 2.017 305 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 305 L C 1.785 178.688 176.870 0.054 0.000 1.073 305 L CA 1.909 56.761 54.840 0.021 0.000 0.745 305 L CB -0.342 41.741 42.059 0.041 0.000 0.894 305 L HN 0.120 nan 8.230 nan 0.000 0.432 306 E N -0.612 119.643 120.200 0.091 0.000 2.107 306 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 306 E C 2.209 178.879 176.600 0.117 0.000 0.982 306 E CA 1.510 58.004 56.400 0.156 0.000 0.809 306 E CB -0.368 29.478 29.700 0.243 0.000 0.756 306 E HN 0.581 nan 8.360 nan 0.000 0.459 307 M N 0.923 120.557 119.600 0.057 0.000 2.117 307 M HA -0.165 4.314 4.480 -0.002 0.000 0.262 307 M C 1.814 178.134 176.300 0.033 0.000 1.065 307 M CA 1.091 56.416 55.300 0.041 0.000 1.114 307 M CB -0.318 32.277 32.600 -0.009 0.000 1.361 307 M HN -0.000 nan 8.290 nan 0.000 0.408 308 N N 1.018 119.730 118.700 0.021 0.000 2.025 308 N HA -0.145 4.594 4.740 -0.002 0.000 0.194 308 N C 1.500 177.025 175.510 0.025 0.000 1.044 308 N CA 1.410 54.471 53.050 0.018 0.000 0.851 308 N CB -0.498 37.998 38.487 0.014 0.000 1.036 308 N HN 0.413 nan 8.380 nan 0.000 0.422 309 K N 0.735 121.157 120.400 0.037 0.000 2.211 309 K HA 0.010 4.329 4.320 -0.002 0.000 0.204 309 K C 1.711 178.323 176.600 0.019 0.000 1.047 309 K CA 1.187 57.495 56.287 0.034 0.000 0.935 309 K CB -0.069 32.465 32.500 0.057 0.000 0.728 309 K HN 0.162 nan 8.250 nan 0.000 0.452 310 A N 0.737 123.573 122.820 0.027 0.000 2.178 310 A HA 0.221 4.540 4.320 -0.002 0.000 0.211 310 A C 1.380 178.971 177.584 0.013 0.000 1.157 310 A CA 0.670 52.710 52.037 0.005 0.000 0.780 310 A CB -0.162 18.851 19.000 0.022 0.000 0.828 310 A HN 0.385 nan 8.150 nan 0.000 0.476 311 G N -0.566 108.245 108.800 0.018 0.000 2.198 311 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.257 311 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.257 311 G C 0.105 175.018 174.900 0.022 0.000 1.042 311 G CA 0.152 45.261 45.100 0.015 0.000 0.791 311 G HN 0.725 nan 8.290 nan 0.000 0.502 312 V N -0.179 119.755 119.914 0.033 0.000 2.637 312 V HA 0.289 4.408 4.120 -0.002 0.000 0.296 312 V C 1.193 177.304 176.094 0.029 0.000 1.046 312 V CA 1.022 63.348 62.300 0.043 0.000 1.066 312 V CB 1.403 33.266 31.823 0.067 0.000 0.968 312 V HN 0.543 nan 8.190 nan 0.000 0.483 313 E N 2.382 122.597 120.200 0.025 0.000 2.641 313 E HA 0.401 4.750 4.350 -0.002 0.000 0.224 313 E C 0.500 177.103 176.600 0.005 0.000 0.951 313 E CA 0.328 56.734 56.400 0.010 0.000 1.102 313 E CB 1.451 31.154 29.700 0.004 0.000 1.091 313 E HN 0.893 nan 8.360 nan 0.000 0.507 314 G N 0.697 109.508 108.800 0.017 0.000 2.430 314 G HA2 0.365 4.324 3.960 -0.002 0.000 0.300 314 G HA3 0.365 4.324 3.960 -0.002 0.000 0.300 314 G C -1.040 173.880 174.900 0.034 0.000 1.330 314 G CA -0.378 44.728 45.100 0.010 0.000 0.813 314 G HN -0.011 nan 8.290 nan 0.000 0.487 315 T N -0.840 113.728 114.554 0.024 0.000 2.903 315 T HA 0.831 5.180 4.350 -0.002 0.000 0.299 315 T C -3.046 171.650 174.700 -0.007 0.000 1.093 315 T CA -1.609 60.509 62.100 0.031 0.000 1.002 315 T CB 2.672 71.558 68.868 0.032 0.000 1.127 315 T HN 0.539 nan 8.240 nan 0.000 0.488 316 P HA 0.415 nan 4.420 nan 0.000 0.272 316 P C -0.746 176.621 177.300 0.111 0.000 1.230 316 P CA -0.138 62.969 63.100 0.012 0.000 0.788 316 P CB 0.558 32.249 31.700 -0.015 0.000 0.949 317 T N 1.877 116.542 114.554 0.186 0.000 2.991 317 T HA 0.407 4.756 4.350 -0.002 0.000 0.303 317 T C -0.258 174.553 174.700 0.184 0.000 1.015 317 T CA -0.479 61.720 62.100 0.166 0.000 1.007 317 T CB 0.613 69.561 68.868 0.133 0.000 1.034 317 T HN 0.182 nan 8.240 nan 0.000 0.446 318 L N 3.164 124.479 121.223 0.154 0.000 2.292 318 L HA 0.651 4.990 4.340 -0.002 0.000 0.284 318 L C -0.403 176.481 176.870 0.022 0.000 1.065 318 L CA -0.974 53.889 54.840 0.038 0.000 0.806 318 L CB 1.279 43.320 42.059 -0.031 0.000 1.175 318 L HN 0.322 nan 8.230 nan 0.000 0.431 319 V N 3.628 123.524 119.914 -0.029 0.000 2.384 319 V HA 0.355 4.474 4.120 -0.002 0.000 0.287 319 V C -0.330 175.730 176.094 -0.056 0.000 1.020 319 V CA -0.450 61.869 62.300 0.031 0.000 0.850 319 V CB 1.443 33.322 31.823 0.093 0.000 0.987 319 V HN 0.372 nan 8.190 nan 0.000 0.436 320 F N 4.435 124.398 119.950 0.022 0.000 2.404 320 F HA 0.503 5.030 4.527 -0.001 0.000 0.358 320 F C -0.071 175.711 175.800 -0.029 0.000 1.120 320 F CA -0.263 57.794 58.000 0.095 0.000 1.144 320 F CB 0.648 39.669 39.000 0.036 0.000 1.133 320 F HN 0.387 nan 8.300 nan 0.000 0.495 321 Y N 2.308 122.753 120.300 0.242 0.000 2.331 321 Y HA 0.588 5.137 4.550 -0.001 0.000 0.338 321 Y C 0.300 176.356 175.900 0.261 0.000 0.992 321 Y CA -0.833 57.369 58.100 0.170 0.000 1.121 321 Y CB 1.076 39.576 38.460 0.068 0.000 1.184 321 Y HN 0.512 nan 8.280 nan 0.000 0.469 322 K N 1.015 121.581 120.400 0.277 0.000 2.292 322 K HA 0.628 4.947 4.320 -0.002 0.000 0.257 322 K C 0.575 177.281 176.600 0.176 0.000 0.940 322 K CA -0.263 56.172 56.287 0.247 0.000 0.811 322 K CB 0.637 33.197 32.500 0.100 0.000 1.120 322 K HN 1.035 nan 8.250 nan 0.000 0.428 323 E N -0.017 120.280 120.200 0.161 0.000 2.551 323 E HA -0.103 4.246 4.350 -0.002 0.000 0.251 323 E C 1.819 178.484 176.600 0.109 0.000 1.210 323 E CA 2.339 58.803 56.400 0.106 0.000 0.725 323 E CB -2.463 27.283 29.700 0.076 0.000 1.290 323 E HN 2.773 nan 8.360 nan 0.000 0.413 324 G N -4.756 104.142 108.800 0.164 0.000 2.157 324 G HA2 0.267 4.226 3.960 -0.002 0.000 0.239 324 G HA3 0.267 4.226 3.960 -0.002 0.000 0.239 324 G C 0.504 175.545 174.900 0.235 0.000 0.982 324 G CA 1.324 46.538 45.100 0.189 0.000 0.650 324 G HN 2.077 nan 8.290 nan 0.000 0.527 325 R N -0.046 120.553 120.500 0.165 0.000 2.532 325 R HA 0.852 5.191 4.340 -0.002 0.000 0.295 325 R C 0.222 176.483 176.300 -0.064 0.000 0.968 325 R CA -0.381 55.758 56.100 0.064 0.000 0.916 325 R CB 0.698 31.016 30.300 0.030 0.000 1.124 325 R HN 0.645 nan 8.270 nan 0.000 0.463 326 I N 3.067 123.503 120.570 -0.224 0.000 2.517 326 I HA 0.108 4.277 4.170 -0.002 0.000 0.285 326 I C 1.179 177.194 176.117 -0.170 0.000 1.106 326 I CA 0.174 61.237 61.300 -0.395 0.000 1.402 326 I CB 1.481 39.249 38.000 -0.387 0.000 1.399 326 I HN 0.662 nan 8.210 nan 0.000 0.535 327 V N 0.618 120.463 119.914 -0.115 0.000 3.451 327 V HA 0.481 4.600 4.120 -0.002 0.000 0.288 327 V C -0.094 175.961 176.094 -0.064 0.000 1.502 327 V CA 0.100 62.356 62.300 -0.073 0.000 1.026 327 V CB 0.476 32.255 31.823 -0.074 0.000 0.840 327 V HN 0.736 nan 8.190 nan 0.000 0.437 328 D N -0.353 120.046 120.400 -0.001 0.000 2.755 328 D HA 0.475 5.114 4.640 -0.002 0.000 0.277 328 D C -1.604 174.826 176.300 0.216 0.000 1.261 328 D CA -0.392 53.616 54.000 0.013 0.000 0.759 328 D CB 2.216 42.899 40.800 -0.194 0.000 1.279 328 D HN 0.246 nan 8.370 nan 0.000 0.420 329 K N 0.341 120.856 120.400 0.191 0.000 2.508 329 K HA 0.644 4.963 4.320 -0.002 0.000 0.260 329 K C -1.461 175.298 176.600 0.264 0.000 0.949 329 K CA -0.985 55.467 56.287 0.274 0.000 0.834 329 K CB 2.654 35.235 32.500 0.134 0.000 1.365 329 K HN 0.241 nan 8.250 nan 0.000 0.437 330 L N 1.984 123.403 121.223 0.327 0.000 2.404 330 L HA 0.425 4.764 4.340 -0.002 0.000 0.272 330 L C -1.583 175.390 176.870 0.172 0.000 0.980 330 L CA -0.618 54.367 54.840 0.241 0.000 0.836 330 L CB 1.855 44.119 42.059 0.342 0.000 1.238 330 L HN 0.366 nan 8.230 nan 0.000 0.408 331 V N 5.083 125.063 119.914 0.109 0.000 2.435 331 V HA 0.961 5.080 4.120 -0.002 0.000 0.290 331 V C 0.602 176.726 176.094 0.051 0.000 1.030 331 V CA 0.210 62.555 62.300 0.076 0.000 0.881 331 V CB 0.754 32.602 31.823 0.043 0.000 0.983 331 V HN 1.151 nan 8.190 nan 0.000 0.445 332 G N 3.654 112.477 108.800 0.040 0.000 2.662 332 G HA2 0.324 4.283 3.960 -0.002 0.000 0.686 332 G HA3 0.324 4.283 3.960 -0.002 0.000 0.686 332 G C -0.176 174.761 174.900 0.062 0.000 1.271 332 G CA -0.409 44.694 45.100 0.004 0.000 0.816 332 G HN 1.566 nan 8.290 nan 0.000 0.608 333 A N 0.323 123.184 122.820 0.069 0.000 2.511 333 A HA 0.834 5.153 4.320 -0.002 0.000 0.242 333 A C 1.075 178.721 177.584 0.103 0.000 1.069 333 A CA 1.698 53.804 52.037 0.114 0.000 0.763 333 A CB 0.225 19.306 19.000 0.134 0.000 1.001 333 A HN 2.569 nan 8.150 nan 0.000 0.498 334 T N 0.089 114.718 114.554 0.124 0.000 2.843 334 T HA 0.755 5.104 4.350 -0.002 0.000 0.302 334 T C -3.288 171.477 174.700 0.107 0.000 1.232 334 T CA -1.663 60.496 62.100 0.098 0.000 1.009 334 T CB 1.826 70.752 68.868 0.096 0.000 1.254 334 T HN 0.433 nan 8.240 nan 0.000 0.504 335 P HA 0.090 nan 4.420 nan 0.000 0.272 335 P C 1.306 178.641 177.300 0.059 0.000 1.223 335 P CA -0.549 62.560 63.100 0.016 0.000 0.784 335 P CB 0.496 32.135 31.700 -0.103 0.000 0.923 336 W N 1.908 123.237 121.300 0.049 0.000 2.465 336 W HA -0.140 4.520 4.660 -0.001 0.000 0.268 336 W C 1.327 177.876 176.519 0.051 0.000 1.242 336 W CA 1.111 58.486 57.345 0.049 0.000 1.248 336 W CB -2.086 27.390 29.460 0.026 0.000 1.118 336 W HN 0.371 nan 8.180 nan 0.000 0.587 337 S N 1.908 117.354 115.700 -0.424 0.000 2.374 337 S HA -0.291 4.178 4.470 -0.002 0.000 0.227 337 S C 2.028 176.589 174.600 -0.066 0.000 1.037 337 S CA 1.572 59.543 58.200 -0.382 0.000 1.024 337 S CB -1.164 61.731 63.200 -0.509 0.000 0.861 337 S HN 0.396 nan 8.310 nan 0.000 0.456 338 L N 1.368 122.574 121.223 -0.029 0.000 2.093 338 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 338 L C 2.616 179.550 176.870 0.108 0.000 1.085 338 L CA 1.412 56.269 54.840 0.028 0.000 0.755 338 L CB -0.299 41.776 42.059 0.026 0.000 0.904 338 L HN 0.372 nan 8.230 nan 0.000 0.435 339 K N -1.026 119.480 120.400 0.178 0.000 2.057 339 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 339 K C 1.889 178.649 176.600 0.267 0.000 1.049 339 K CA 1.386 57.829 56.287 0.260 0.000 0.931 339 K CB -0.408 32.257 32.500 0.275 0.000 0.714 339 K HN 0.176 nan 8.250 nan 0.000 0.440 340 V N 2.120 122.186 119.914 0.253 0.000 2.358 340 V HA -0.204 3.915 4.120 -0.002 0.000 0.246 340 V C 2.091 178.285 176.094 0.165 0.000 1.047 340 V CA 1.698 64.144 62.300 0.242 0.000 1.035 340 V CB -0.460 31.553 31.823 0.317 0.000 0.658 340 V HN 0.317 nan 8.190 nan 0.000 0.452 341 E N 0.064 120.328 120.200 0.106 0.000 2.077 341 E HA -0.296 4.053 4.350 -0.002 0.000 0.193 341 E C 2.220 178.833 176.600 0.021 0.000 0.989 341 E CA 1.563 57.992 56.400 0.048 0.000 0.800 341 E CB -0.146 29.561 29.700 0.011 0.000 0.746 341 E HN 0.410 nan 8.360 nan 0.000 0.452 342 K N 1.071 121.483 120.400 0.020 0.000 2.057 342 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 342 K C 1.855 178.390 176.600 -0.107 0.000 1.049 342 K CA 1.411 57.621 56.287 -0.127 0.000 0.931 342 K CB -0.351 32.037 32.500 -0.187 0.000 0.714 342 K HN 0.104 nan 8.250 nan 0.000 0.440 343 A N 0.915 123.851 122.820 0.192 0.000 1.883 343 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 343 A C 2.159 179.899 177.584 0.260 0.000 1.186 343 A CA 1.869 54.145 52.037 0.397 0.000 0.624 343 A CB -0.545 18.724 19.000 0.448 0.000 0.822 343 A HN 0.384 nan 8.150 nan 0.000 0.444 344 R N -0.741 119.851 120.500 0.153 0.000 2.073 344 R HA -0.158 4.181 4.340 -0.002 0.000 0.234 344 R C 2.321 178.632 176.300 0.018 0.000 1.134 344 R CA 1.513 57.672 56.100 0.097 0.000 0.952 344 R CB -0.413 29.931 30.300 0.074 0.000 0.850 344 R HN 0.774 nan 8.270 nan 0.000 0.433 345 E N 0.649 120.826 120.200 -0.038 0.000 2.114 345 E HA -0.246 4.103 4.350 -0.002 0.000 0.199 345 E C 1.703 178.210 176.600 -0.156 0.000 1.008 345 E CA 1.580 57.921 56.400 -0.098 0.000 0.810 345 E CB -0.012 29.603 29.700 -0.142 0.000 0.739 345 E HN 0.325 nan 8.360 nan 0.000 0.456 346 I N -0.937 119.480 120.570 -0.255 0.000 2.867 346 I HA -0.042 4.127 4.170 -0.002 0.000 0.265 346 I C 0.287 176.100 176.117 -0.507 0.000 1.162 346 I CA 0.161 61.184 61.300 -0.461 0.000 1.471 346 I CB 0.276 37.820 38.000 -0.761 0.000 1.123 346 I HN 0.024 nan 8.210 nan 0.000 0.440 347 Y N 0.000 120.322 120.300 0.037 0.000 2.660 347 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 347 Y CA 0.000 58.128 58.100 0.047 0.000 1.940 347 Y CB 0.000 38.503 38.460 0.072 0.000 1.050 347 Y HN 0.000 nan 8.280 nan 0.000 0.758