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 3kjq_1_A DATA FIRST_RESID 223 DATA SEQUENCE DKVYQMKSKP RGYCLIINNH NFAKAREKVP KLHSIRDRNG THLDAGALTT DATA SEQUENCE TFEELHFEIK PHDDCTVEQI YEILKIYQLM DHSNMDCFIC CILSHGDKGI DATA SEQUENCE IYGTDGQEAP IYELTSQFTG LKCPSLAGKP KVFFIQACQG DNYQKGIPVE DATA SEQUENCE TD 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 223 D HA 0.000 nan 4.640 nan 0.000 0.175 223 D C 0.000 176.282 176.300 -0.030 0.000 2.045 223 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 223 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 224 K N 0.595 120.965 120.400 -0.050 0.000 2.401 224 K HA 0.522 4.842 4.320 0.000 0.000 0.278 224 K C -0.357 176.177 176.600 -0.109 0.000 1.018 224 K CA -0.254 55.985 56.287 -0.080 0.000 0.981 224 K CB 0.926 33.362 32.500 -0.105 0.000 0.933 224 K HN 0.098 nan 8.250 nan 0.000 0.477 225 V N 3.371 123.224 119.914 -0.102 0.000 2.841 225 V HA 0.191 4.311 4.120 0.000 0.000 0.310 225 V C -0.965 175.088 176.094 -0.069 0.000 1.090 225 V CA -1.146 61.108 62.300 -0.077 0.000 0.930 225 V CB 1.167 32.994 31.823 0.006 0.000 1.014 225 V HN 0.554 nan 8.190 nan 0.000 0.425 226 Y N 1.879 122.203 120.300 0.040 0.000 2.511 226 Y HA 0.140 4.693 4.550 0.004 0.000 0.332 226 Y C 0.983 176.906 175.900 0.038 0.000 1.177 226 Y CA 0.373 58.498 58.100 0.042 0.000 1.422 226 Y CB 0.355 38.847 38.460 0.053 0.000 1.271 226 Y HN 0.690 nan 8.280 nan 0.000 0.550 227 Q N 3.036 122.954 119.800 0.196 0.000 2.283 227 Q HA 0.126 4.466 4.340 0.000 0.000 0.301 227 Q C -0.761 175.304 176.000 0.108 0.000 1.063 227 Q CA 0.175 56.047 55.803 0.115 0.000 0.952 227 Q CB 0.242 29.032 28.738 0.086 0.000 1.166 227 Q HN 0.720 nan 8.270 nan 0.000 0.381 228 M N 4.752 124.394 119.600 0.069 0.000 2.769 228 M HA 0.175 4.655 4.480 0.000 0.000 0.309 228 M C -1.215 175.086 176.300 0.001 0.000 1.427 228 M CA 0.020 55.347 55.300 0.044 0.000 0.657 228 M CB 0.563 33.219 32.600 0.093 0.000 1.947 228 M HN 0.703 nan 8.290 nan 0.000 0.396 229 K N -1.041 119.342 120.400 -0.028 0.000 2.529 229 K HA 0.359 4.679 4.320 0.000 0.000 0.215 229 K C 0.046 176.594 176.600 -0.087 0.000 1.286 229 K CA 0.138 56.393 56.287 -0.053 0.000 0.997 229 K CB 0.268 32.750 32.500 -0.030 0.000 1.063 229 K HN 0.424 nan 8.250 nan 0.000 0.590 230 S N 1.439 117.084 115.700 -0.091 0.000 2.579 230 S HA 0.220 4.690 4.470 0.000 0.000 0.275 230 S C -0.376 174.134 174.600 -0.150 0.000 1.345 230 S CA -0.459 57.678 58.200 -0.105 0.000 1.031 230 S CB 0.686 63.830 63.200 -0.094 0.000 0.892 230 S HN 0.237 nan 8.310 nan 0.000 0.529 231 K N 2.417 122.737 120.400 -0.133 0.000 2.535 231 K HA 0.414 4.734 4.320 0.000 0.000 0.253 231 K C -2.583 173.955 176.600 -0.103 0.000 0.953 231 K CA -1.610 54.597 56.287 -0.134 0.000 0.863 231 K CB 1.468 33.884 32.500 -0.140 0.000 1.111 231 K HN 0.590 nan 8.250 nan 0.000 0.431 232 P HA 0.195 nan 4.420 nan 0.000 0.272 232 P C 0.498 177.636 177.300 -0.270 0.000 1.230 232 P CA -0.571 62.428 63.100 -0.167 0.000 0.788 232 P CB 0.855 32.456 31.700 -0.165 0.000 0.949 233 R N 0.224 120.453 120.500 -0.452 0.000 2.105 233 R HA 0.094 4.434 4.340 0.000 0.000 0.239 233 R C 1.293 177.300 176.300 -0.489 0.000 1.135 233 R CA 1.375 57.100 56.100 -0.623 0.000 0.967 233 R CB -1.047 28.456 30.300 -1.329 0.000 0.861 233 R HN 0.825 nan 8.270 nan 0.000 0.442 234 G N -1.788 106.738 108.800 -0.457 0.000 2.315 234 G HA2 0.210 4.170 3.960 0.000 0.000 0.294 234 G HA3 0.210 4.170 3.960 0.000 0.000 0.294 234 G C -1.736 173.145 174.900 -0.031 0.000 1.300 234 G CA -0.976 44.035 45.100 -0.148 0.000 0.843 234 G HN -0.024 nan 8.290 nan 0.000 0.527 235 Y N -0.702 119.789 120.300 0.319 0.000 2.309 235 Y HA 0.510 5.060 4.550 0.000 0.000 0.327 235 Y C 0.949 176.846 175.900 -0.004 0.000 1.172 235 Y CA -0.434 57.791 58.100 0.209 0.000 1.280 235 Y CB 1.576 40.191 38.460 0.258 0.000 1.234 235 Y HN 0.563 nan 8.280 nan 0.000 0.512 236 C N 6.684 126.005 119.300 0.035 0.000 2.335 236 C HA 0.566 5.026 4.460 0.000 0.000 0.318 236 C C -0.463 174.356 174.990 -0.284 0.000 1.150 236 C CA -1.128 57.687 59.018 -0.339 0.000 1.466 236 C CB -1.789 25.684 27.740 -0.444 0.000 2.024 236 C HN 0.769 nan 8.230 nan 0.000 0.429 237 L N 6.360 127.326 121.223 -0.429 0.000 2.380 237 L HA 0.458 4.798 4.340 0.000 0.000 0.273 237 L C -0.004 176.750 176.870 -0.192 0.000 1.138 237 L CA 0.188 54.863 54.840 -0.274 0.000 0.832 237 L CB 0.649 42.520 42.059 -0.314 0.000 1.124 237 L HN 0.542 nan 8.230 nan 0.000 0.454 238 I N 4.393 124.926 120.570 -0.060 0.000 2.439 238 I HA 0.285 4.455 4.170 0.000 0.000 0.283 238 I C -0.455 175.690 176.117 0.047 0.000 1.023 238 I CA -0.485 60.799 61.300 -0.026 0.000 1.100 238 I CB 1.937 39.926 38.000 -0.019 0.000 1.238 238 I HN 0.363 nan 8.210 nan 0.000 0.445 239 I N 5.638 126.233 120.570 0.042 0.000 2.301 239 I HA 0.172 4.342 4.170 0.000 0.000 0.292 239 I C 0.168 176.323 176.117 0.063 0.000 1.046 239 I CA 0.097 61.439 61.300 0.071 0.000 1.282 239 I CB 0.664 38.691 38.000 0.045 0.000 1.409 239 I HN 0.667 nan 8.210 nan 0.000 0.484 240 N N 6.472 125.217 118.700 0.075 0.000 2.706 240 N HA 0.202 4.942 4.740 0.000 0.000 0.240 240 N C -0.839 174.726 175.510 0.091 0.000 1.039 240 N CA -0.450 52.646 53.050 0.077 0.000 0.888 240 N CB 0.610 39.138 38.487 0.068 0.000 1.128 240 N HN 0.402 nan 8.380 nan 0.000 0.512 241 N N 2.286 121.052 118.700 0.109 0.000 2.420 241 N HA 0.063 4.803 4.740 0.000 0.000 0.249 241 N C 0.391 176.036 175.510 0.225 0.000 1.033 241 N CA -0.227 52.880 53.050 0.094 0.000 0.944 241 N CB 0.963 39.507 38.487 0.096 0.000 1.113 241 N HN 0.627 nan 8.380 nan 0.000 0.502 242 H N 1.969 121.077 119.070 0.064 0.000 2.373 242 H HA 0.156 4.711 4.556 -0.000 0.000 0.290 242 H C -0.430 175.012 175.328 0.190 0.000 0.989 242 H CA 0.232 56.370 56.048 0.151 0.000 1.250 242 H CB 0.736 30.550 29.762 0.087 0.000 1.477 242 H HN 0.359 nan 8.280 nan 0.000 0.551 243 N N 0.826 119.477 118.700 -0.082 0.000 2.462 243 N HA 0.031 4.771 4.740 0.000 0.000 0.242 243 N C -1.160 174.203 175.510 -0.245 0.000 1.010 243 N CA -0.294 52.688 53.050 -0.113 0.000 0.939 243 N CB -0.223 38.289 38.487 0.042 0.000 1.127 243 N HN 0.090 nan 8.380 nan 0.000 0.509 244 F N 2.130 122.041 119.950 -0.066 0.000 2.730 244 F HA 0.368 4.895 4.527 -0.000 0.000 0.295 244 F C 1.802 177.578 175.800 -0.040 0.000 1.143 244 F CA -0.348 57.634 58.000 -0.031 0.000 1.367 244 F CB -0.138 38.853 39.000 -0.014 0.000 0.970 244 F HN 0.626 nan 8.300 nan 0.000 0.514 245 A N 0.046 122.899 122.820 0.055 0.000 1.917 245 A HA -0.213 4.107 4.320 0.000 0.000 0.219 245 A C 2.407 180.007 177.584 0.028 0.000 1.182 245 A CA 1.989 54.048 52.037 0.037 0.000 0.633 245 A CB -0.499 18.514 19.000 0.021 0.000 0.819 245 A HN 0.234 nan 8.150 nan 0.000 0.448 246 K N -0.627 119.777 120.400 0.007 0.000 2.057 246 K HA 0.082 4.402 4.320 0.000 0.000 0.206 246 K C 2.490 179.104 176.600 0.025 0.000 1.050 246 K CA 1.166 57.458 56.287 0.008 0.000 0.935 246 K CB -1.295 31.198 32.500 -0.010 0.000 0.715 246 K HN 0.752 nan 8.250 nan 0.000 0.439 247 A N 1.594 124.443 122.820 0.047 0.000 1.883 247 A HA -0.209 4.111 4.320 0.000 0.000 0.217 247 A C 2.312 179.907 177.584 0.017 0.000 1.186 247 A CA 1.858 53.925 52.037 0.050 0.000 0.624 247 A CB -0.531 18.546 19.000 0.127 0.000 0.822 247 A HN 0.426 nan 8.150 nan 0.000 0.444 248 R N -0.828 119.688 120.500 0.026 0.000 2.096 248 R HA -0.150 4.190 4.340 0.000 0.000 0.235 248 R C 2.301 178.618 176.300 0.029 0.000 1.127 248 R CA 1.495 57.603 56.100 0.013 0.000 0.968 248 R CB -0.269 30.039 30.300 0.015 0.000 0.861 248 R HN 0.791 nan 8.270 nan 0.000 0.440 249 E N 0.481 120.696 120.200 0.026 0.000 2.046 249 E HA -0.143 4.207 4.350 0.000 0.000 0.190 249 E C 1.240 177.854 176.600 0.024 0.000 0.982 249 E CA 0.979 57.393 56.400 0.024 0.000 0.800 249 E CB 0.356 30.068 29.700 0.020 0.000 0.756 249 E HN 0.043 nan 8.360 nan 0.000 0.449 250 K N -0.280 120.134 120.400 0.023 0.000 2.348 250 K HA 0.170 4.490 4.320 0.000 0.000 0.194 250 K C 0.024 176.639 176.600 0.026 0.000 1.052 250 K CA 0.150 56.451 56.287 0.024 0.000 1.004 250 K CB 1.280 33.795 32.500 0.026 0.000 0.873 250 K HN -0.034 nan 8.250 nan 0.000 0.523 251 V N 3.898 123.826 119.914 0.023 0.000 2.313 251 V HA 0.150 4.270 4.120 0.000 0.000 0.278 251 V C -1.790 174.322 176.094 0.030 0.000 1.017 251 V CA -1.527 60.786 62.300 0.022 0.000 0.823 251 V CB 1.567 33.394 31.823 0.007 0.000 1.010 251 V HN -0.078 nan 8.190 nan 0.000 0.443 252 P HA -0.244 nan 4.420 nan 0.000 0.217 252 P C 1.603 178.968 177.300 0.108 0.000 1.162 252 P CA 1.637 64.764 63.100 0.047 0.000 0.901 252 P CB 0.138 31.851 31.700 0.021 0.000 0.793 253 K N -0.239 120.212 120.400 0.085 0.000 2.362 253 K HA -0.057 4.263 4.320 0.000 0.000 0.200 253 K C 1.282 177.916 176.600 0.057 0.000 1.046 253 K CA 1.155 57.511 56.287 0.115 0.000 0.952 253 K CB -0.741 31.792 32.500 0.055 0.000 0.753 253 K HN 0.175 nan 8.250 nan 0.000 0.466 254 L N 2.229 123.434 121.223 -0.029 0.000 2.728 254 L HA 0.173 4.513 4.340 0.000 0.000 0.235 254 L C 1.367 178.142 176.870 -0.159 0.000 1.197 254 L CA -0.302 54.428 54.840 -0.184 0.000 0.992 254 L CB -0.737 41.172 42.059 -0.250 0.000 1.263 254 L HN 0.353 nan 8.230 nan 0.000 0.484 255 H N -0.659 118.364 119.070 -0.079 0.000 2.357 255 H HA -0.194 4.362 4.556 0.000 0.000 0.296 255 H C 1.819 177.111 175.328 -0.060 0.000 1.108 255 H CA 1.649 57.664 56.048 -0.055 0.000 1.273 255 H CB -0.380 29.358 29.762 -0.039 0.000 1.367 255 H HN 0.359 nan 8.280 nan 0.000 0.498 256 S N 0.141 115.483 115.700 -0.598 0.000 2.664 256 S HA 0.221 4.691 4.470 0.000 0.000 0.245 256 S C 0.329 174.736 174.600 -0.322 0.000 1.019 256 S CA -0.703 57.274 58.200 -0.372 0.000 0.996 256 S CB -0.501 62.463 63.200 -0.393 0.000 0.878 256 S HN 0.413 nan 8.310 nan 0.000 0.493 257 I N 2.751 123.112 120.570 -0.347 0.000 2.618 257 I HA 0.170 4.340 4.170 0.000 0.000 0.284 257 I C 0.266 176.216 176.117 -0.279 0.000 1.146 257 I CA -0.340 60.704 61.300 -0.426 0.000 1.425 257 I CB 0.515 38.174 38.000 -0.568 0.000 1.383 257 I HN 0.239 nan 8.210 nan 0.000 0.562 258 R N 5.422 125.777 120.500 -0.242 0.000 2.500 258 R HA 0.239 4.579 4.340 0.000 0.000 0.277 258 R C -0.676 175.646 176.300 0.038 0.000 1.026 258 R CA -0.857 55.204 56.100 -0.064 0.000 1.058 258 R CB 0.693 30.976 30.300 -0.030 0.000 1.078 258 R HN 0.571 nan 8.270 nan 0.000 0.509 259 D N 1.649 122.062 120.400 0.021 0.000 2.423 259 D HA -0.011 4.629 4.640 0.000 0.000 0.238 259 D C 0.152 176.417 176.300 -0.058 0.000 1.142 259 D CA 0.498 54.464 54.000 -0.058 0.000 0.884 259 D CB 0.633 41.255 40.800 -0.296 0.000 1.199 259 D HN 0.211 nan 8.370 nan 0.000 0.438 260 R N 2.121 122.576 120.500 -0.075 0.000 4.390 260 R HA 0.122 4.462 4.340 0.000 0.000 0.229 260 R C -0.250 176.181 176.300 0.218 0.000 1.674 260 R CA -0.640 55.470 56.100 0.017 0.000 1.526 260 R CB -0.298 29.983 30.300 -0.031 0.000 1.418 260 R HN 0.220 nan 8.270 nan 0.000 0.790 261 N N 0.848 119.675 118.700 0.212 0.000 2.357 261 N HA -0.048 4.692 4.740 0.000 0.000 0.257 261 N C 1.370 176.994 175.510 0.190 0.000 1.250 261 N CA 1.429 54.650 53.050 0.286 0.000 0.862 261 N CB 0.946 39.549 38.487 0.193 0.000 1.066 261 N HN 0.699 nan 8.380 nan 0.000 0.468 262 G N 0.737 109.667 108.800 0.217 0.000 2.195 262 G HA2 -0.345 3.615 3.960 0.000 0.000 0.246 262 G HA3 -0.345 3.615 3.960 0.000 0.000 0.246 262 G C 1.081 175.961 174.900 -0.033 0.000 0.984 262 G CA 0.759 45.892 45.100 0.055 0.000 0.633 262 G HN 0.627 nan 8.290 nan 0.000 0.525 263 T N 1.001 115.618 114.554 0.106 0.000 2.833 263 T HA -0.169 4.181 4.350 0.000 0.000 0.269 263 T C 2.239 176.957 174.700 0.030 0.000 1.054 263 T CA 2.188 64.327 62.100 0.064 0.000 1.135 263 T CB -0.498 68.447 68.868 0.128 0.000 0.869 263 T HN 0.850 nan 8.240 nan 0.000 0.466 264 H N 0.729 119.800 119.070 0.002 0.000 2.457 264 H HA -0.019 4.537 4.556 0.000 0.000 0.297 264 H C 2.140 177.456 175.328 -0.020 0.000 1.092 264 H CA 1.162 57.197 56.048 -0.021 0.000 1.309 264 H CB -0.854 28.878 29.762 -0.050 0.000 1.382 264 H HN 0.415 nan 8.280 nan 0.000 0.535 265 L N 0.527 121.398 121.223 -0.587 0.000 2.141 265 L HA -0.126 4.214 4.340 0.000 0.000 0.209 265 L C 2.163 178.929 176.870 -0.174 0.000 1.094 265 L CA 1.222 55.831 54.840 -0.384 0.000 0.763 265 L CB -0.266 41.568 42.059 -0.374 0.000 0.908 265 L HN 0.144 nan 8.230 nan 0.000 0.437 266 D N 0.297 120.620 120.400 -0.128 0.000 2.103 266 D HA -0.107 4.533 4.640 0.000 0.000 0.199 266 D C 2.283 178.553 176.300 -0.051 0.000 0.978 266 D CA 1.424 55.377 54.000 -0.079 0.000 0.829 266 D CB -0.051 40.715 40.800 -0.056 0.000 0.981 266 D HN 0.242 nan 8.370 nan 0.000 0.464 267 A N 0.677 123.481 122.820 -0.026 0.000 1.908 267 A HA -0.064 4.256 4.320 0.000 0.000 0.218 267 A C 2.349 179.929 177.584 -0.005 0.000 1.181 267 A CA 2.219 54.255 52.037 -0.000 0.000 0.627 267 A CB -1.128 17.889 19.000 0.028 0.000 0.818 267 A HN 0.312 nan 8.150 nan 0.000 0.445 268 G N -0.716 108.075 108.800 -0.015 0.000 2.402 268 G HA2 0.045 4.005 3.960 0.000 0.000 0.216 268 G HA3 0.045 4.005 3.960 0.000 0.000 0.216 268 G C 1.759 176.638 174.900 -0.036 0.000 1.162 268 G CA 1.397 46.487 45.100 -0.016 0.000 0.777 268 G HN 0.797 nan 8.290 nan 0.000 0.539 269 A N 0.682 123.465 122.820 -0.061 0.000 1.883 269 A HA 0.049 4.369 4.320 0.000 0.000 0.217 269 A C 2.443 179.975 177.584 -0.086 0.000 1.186 269 A CA 1.376 53.363 52.037 -0.083 0.000 0.624 269 A CB -0.469 18.470 19.000 -0.101 0.000 0.822 269 A HN 0.351 nan 8.150 nan 0.000 0.444 270 L N -0.793 120.401 121.223 -0.047 0.000 2.046 270 L HA -0.169 4.171 4.340 0.000 0.000 0.208 270 L C 2.823 179.746 176.870 0.088 0.000 1.077 270 L CA 1.743 56.602 54.840 0.032 0.000 0.747 270 L CB -0.875 41.224 42.059 0.066 0.000 0.896 270 L HN 0.363 nan 8.230 nan 0.000 0.432 271 T N -1.261 113.316 114.554 0.040 0.000 2.643 271 T HA -0.191 4.159 4.350 0.000 0.000 0.264 271 T C 1.909 176.624 174.700 0.025 0.000 1.045 271 T CA 1.989 64.117 62.100 0.046 0.000 1.155 271 T CB -0.351 68.530 68.868 0.023 0.000 0.863 271 T HN 0.320 nan 8.240 nan 0.000 0.420 272 T N 1.882 116.424 114.554 -0.020 0.000 2.665 272 T HA -0.151 4.199 4.350 0.000 0.000 0.268 272 T C 2.272 176.917 174.700 -0.091 0.000 1.035 272 T CA 1.872 63.943 62.100 -0.049 0.000 1.151 272 T CB -0.789 68.041 68.868 -0.063 0.000 0.862 272 T HN 0.410 nan 8.240 nan 0.000 0.438 273 T N 1.326 115.784 114.554 -0.159 0.000 2.674 273 T HA -0.019 4.331 4.350 0.000 0.000 0.265 273 T C 1.575 176.061 174.700 -0.357 0.000 1.039 273 T CA 1.155 63.062 62.100 -0.322 0.000 1.150 273 T CB -0.450 68.118 68.868 -0.501 0.000 0.864 273 T HN 0.288 nan 8.240 nan 0.000 0.427 274 F N 1.324 121.226 119.950 -0.080 0.000 2.416 274 F HA 0.164 4.691 4.527 -0.001 0.000 0.296 274 F C 2.409 178.253 175.800 0.072 0.000 1.099 274 F CA 0.249 58.225 58.000 -0.039 0.000 1.427 274 F CB -0.355 38.536 39.000 -0.181 0.000 1.079 274 F HN 0.205 nan 8.300 nan 0.000 0.536 275 E N 0.130 120.420 120.200 0.150 0.000 2.077 275 E HA -0.256 4.094 4.350 0.000 0.000 0.193 275 E C 2.035 178.612 176.600 -0.039 0.000 0.989 275 E CA 1.246 57.696 56.400 0.084 0.000 0.800 275 E CB -0.195 29.532 29.700 0.046 0.000 0.746 275 E HN 0.477 nan 8.360 nan 0.000 0.452 276 E N 0.720 120.863 120.200 -0.094 0.000 2.160 276 E HA -0.162 4.188 4.350 0.000 0.000 0.195 276 E C 1.537 177.925 176.600 -0.353 0.000 0.991 276 E CA 0.700 56.980 56.400 -0.200 0.000 0.810 276 E CB 0.082 29.691 29.700 -0.152 0.000 0.742 276 E HN 0.195 nan 8.360 nan 0.000 0.466 277 L N 0.294 121.426 121.223 -0.152 0.000 2.627 277 L HA 0.087 4.427 4.340 0.000 0.000 0.232 277 L C -0.141 176.801 176.870 0.120 0.000 1.150 277 L CA -0.004 54.834 54.840 -0.003 0.000 0.917 277 L CB -0.239 41.962 42.059 0.238 0.000 1.104 277 L HN 0.292 nan 8.230 nan 0.000 0.445 278 H N -3.134 116.028 119.070 0.153 0.000 2.969 278 H HA -0.144 4.412 4.556 0.000 0.000 0.269 278 H C -0.149 175.128 175.328 -0.085 0.000 1.230 278 H CA 0.331 56.389 56.048 0.018 0.000 1.123 278 H CB -2.224 27.499 29.762 -0.065 0.000 1.289 278 H HN 0.182 nan 8.280 nan 0.000 0.364 279 F N 1.228 121.246 119.950 0.115 0.000 2.371 279 F HA 0.279 4.805 4.527 -0.000 0.000 0.329 279 F C 1.207 177.033 175.800 0.043 0.000 1.107 279 F CA -0.347 57.688 58.000 0.059 0.000 1.137 279 F CB 0.897 39.921 39.000 0.039 0.000 1.214 279 F HN 0.048 nan 8.300 nan 0.000 0.536 280 E N 2.999 123.306 120.200 0.177 0.000 2.089 280 E HA 0.259 4.609 4.350 0.000 0.000 0.284 280 E C -0.979 175.745 176.600 0.207 0.000 1.023 280 E CA -0.613 55.880 56.400 0.155 0.000 0.819 280 E CB 0.385 30.145 29.700 0.100 0.000 1.076 280 E HN 0.282 nan 8.360 nan 0.000 0.396 281 I N 4.798 125.459 120.570 0.153 0.000 2.441 281 I HA 0.160 4.330 4.170 0.000 0.000 0.287 281 I C 0.168 176.336 176.117 0.085 0.000 1.049 281 I CA -0.310 61.049 61.300 0.097 0.000 1.381 281 I CB 0.798 38.839 38.000 0.069 0.000 1.409 281 I HN 0.435 nan 8.210 nan 0.000 0.523 282 K N 7.553 127.980 120.400 0.044 0.000 2.540 282 K HA 0.387 4.707 4.320 0.000 0.000 0.218 282 K C -2.586 173.971 176.600 -0.071 0.000 1.017 282 K CA -1.524 54.772 56.287 0.016 0.000 1.029 282 K CB 1.656 34.207 32.500 0.085 0.000 1.348 282 K HN 0.318 nan 8.250 nan 0.000 0.508 283 P HA 0.237 nan 4.420 nan 0.000 0.282 283 P C -0.762 176.304 177.300 -0.390 0.000 1.249 283 P CA -0.144 62.866 63.100 -0.150 0.000 0.806 283 P CB 1.119 32.766 31.700 -0.088 0.000 0.984 284 H N 1.194 120.275 119.070 0.018 0.000 3.018 284 H HA 0.274 4.830 4.556 -0.000 0.000 0.334 284 H C -0.821 174.519 175.328 0.019 0.000 0.983 284 H CA -0.391 55.672 56.048 0.026 0.000 1.363 284 H CB 1.515 31.298 29.762 0.035 0.000 1.668 284 H HN 0.367 nan 8.280 nan 0.000 0.513 285 D N 2.583 123.041 120.400 0.097 0.000 2.175 285 D HA 0.103 4.743 4.640 0.000 0.000 0.248 285 D C 0.018 176.351 176.300 0.054 0.000 1.047 285 D CA 0.010 54.048 54.000 0.064 0.000 0.883 285 D CB 1.000 41.821 40.800 0.034 0.000 1.180 285 D HN 0.455 nan 8.370 nan 0.000 0.438 286 D N 0.598 121.015 120.400 0.029 0.000 2.956 286 D HA -0.165 4.475 4.640 0.000 0.000 0.240 286 D C -0.672 175.604 176.300 -0.040 0.000 1.141 286 D CA 0.452 54.432 54.000 -0.033 0.000 0.820 286 D CB -1.151 39.636 40.800 -0.020 0.000 0.988 286 D HN 0.252 nan 8.370 nan 0.000 0.417 287 C N 1.123 120.402 119.300 -0.035 0.000 2.319 287 C HA 0.574 5.034 4.460 0.000 0.000 0.335 287 C C 1.429 176.395 174.990 -0.039 0.000 1.274 287 C CA -0.615 58.393 59.018 -0.017 0.000 1.806 287 C CB 0.885 28.628 27.740 0.004 0.000 2.329 287 C HN 0.569 nan 8.230 nan 0.000 0.524 288 T N 0.278 114.821 114.554 -0.019 0.000 2.766 288 T HA 0.229 4.579 4.350 0.000 0.000 0.295 288 T C 1.256 175.973 174.700 0.029 0.000 1.024 288 T CA -0.495 61.608 62.100 0.004 0.000 1.018 288 T CB 0.549 69.429 68.868 0.020 0.000 1.002 288 T HN 0.371 nan 8.240 nan 0.000 0.532 289 V N 1.257 121.209 119.914 0.064 0.000 2.332 289 V HA -0.131 3.989 4.120 0.000 0.000 0.248 289 V C 2.937 179.114 176.094 0.139 0.000 1.055 289 V CA 1.928 64.270 62.300 0.071 0.000 1.038 289 V CB -0.877 31.035 31.823 0.148 0.000 0.651 289 V HN 0.840 nan 8.190 nan 0.000 0.450 290 E N -0.143 120.159 120.200 0.169 0.000 2.110 290 E HA -0.227 4.123 4.350 0.000 0.000 0.193 290 E C 2.292 178.975 176.600 0.137 0.000 0.988 290 E CA 1.234 57.751 56.400 0.194 0.000 0.804 290 E CB -0.304 29.465 29.700 0.116 0.000 0.745 290 E HN 0.695 nan 8.360 nan 0.000 0.458 291 Q N 0.033 119.876 119.800 0.071 0.000 2.124 291 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 291 Q C 2.384 178.389 176.000 0.008 0.000 0.977 291 Q CA 0.911 56.735 55.803 0.035 0.000 0.850 291 Q CB -0.108 28.642 28.738 0.019 0.000 0.901 291 Q HN 0.306 nan 8.270 nan 0.000 0.429 292 I N -0.426 120.132 120.570 -0.019 0.000 2.179 292 I HA -0.295 3.875 4.170 0.000 0.000 0.242 292 I C 1.795 177.877 176.117 -0.059 0.000 1.088 292 I CA 1.255 62.505 61.300 -0.084 0.000 1.357 292 I CB -0.270 37.624 38.000 -0.176 0.000 1.051 292 I HN 0.196 nan 8.210 nan 0.000 0.409 293 Y N 0.832 121.160 120.300 0.045 0.000 2.224 293 Y HA -0.262 4.288 4.550 -0.000 0.000 0.289 293 Y C 2.629 178.548 175.900 0.033 0.000 1.146 293 Y CA 1.576 59.703 58.100 0.044 0.000 1.182 293 Y CB -0.567 37.909 38.460 0.027 0.000 0.983 293 Y HN 0.238 nan 8.280 nan 0.000 0.524 294 E N 0.439 120.738 120.200 0.165 0.000 2.058 294 E HA -0.216 4.134 4.350 0.000 0.000 0.194 294 E C 2.053 178.691 176.600 0.063 0.000 0.997 294 E CA 1.665 58.117 56.400 0.086 0.000 0.801 294 E CB -0.334 29.396 29.700 0.051 0.000 0.746 294 E HN 0.484 nan 8.360 nan 0.000 0.450 295 I N 0.976 121.568 120.570 0.038 0.000 2.179 295 I HA -0.299 3.871 4.170 0.000 0.000 0.242 295 I C 2.468 178.736 176.117 0.250 0.000 1.088 295 I CA 0.929 62.255 61.300 0.043 0.000 1.357 295 I CB -0.193 37.709 38.000 -0.163 0.000 1.051 295 I HN 0.196 nan 8.210 nan 0.000 0.409 296 L N 0.428 121.802 121.223 0.253 0.000 2.093 296 L HA -0.214 4.126 4.340 0.000 0.000 0.208 296 L C 2.593 179.615 176.870 0.252 0.000 1.085 296 L CA 1.314 56.400 54.840 0.411 0.000 0.755 296 L CB -0.596 41.700 42.059 0.395 0.000 0.904 296 L HN 0.249 nan 8.230 nan 0.000 0.435 297 K N 1.001 121.478 120.400 0.128 0.000 2.057 297 K HA -0.180 4.140 4.320 0.000 0.000 0.207 297 K C 2.076 178.672 176.600 -0.008 0.000 1.049 297 K CA 1.296 57.596 56.287 0.021 0.000 0.931 297 K CB -0.065 32.447 32.500 0.019 0.000 0.714 297 K HN 0.188 nan 8.250 nan 0.000 0.440 298 I N 0.128 120.693 120.570 -0.008 0.000 2.163 298 I HA -0.308 3.862 4.170 0.000 0.000 0.243 298 I C 1.760 177.712 176.117 -0.275 0.000 1.085 298 I CA 1.472 62.669 61.300 -0.172 0.000 1.347 298 I CB -0.260 37.583 38.000 -0.261 0.000 1.044 298 I HN 0.216 nan 8.210 nan 0.000 0.408 299 Y N 0.157 120.510 120.300 0.089 0.000 2.395 299 Y HA -0.173 4.376 4.550 -0.000 0.000 0.293 299 Y C 2.669 178.727 175.900 0.264 0.000 1.123 299 Y CA 0.985 59.193 58.100 0.179 0.000 1.227 299 Y CB -0.378 38.258 38.460 0.293 0.000 1.012 299 Y HN 0.221 nan 8.280 nan 0.000 0.552 300 Q N 0.544 120.417 119.800 0.122 0.000 2.124 300 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 300 Q C 1.575 177.554 176.000 -0.035 0.000 0.977 300 Q CA 1.499 57.195 55.803 -0.179 0.000 0.850 300 Q CB -0.188 28.299 28.738 -0.418 0.000 0.901 300 Q HN 0.525 nan 8.270 nan 0.000 0.429 301 L N 0.195 121.395 121.223 -0.038 0.000 2.558 301 L HA 0.160 4.500 4.340 0.000 0.000 0.225 301 L C 1.247 178.096 176.870 -0.035 0.000 1.128 301 L CA -0.385 54.432 54.840 -0.039 0.000 0.868 301 L CB 0.043 42.065 42.059 -0.063 0.000 1.006 301 L HN 0.307 nan 8.230 nan 0.000 0.454 302 M N 0.481 120.053 119.600 -0.047 0.000 2.226 302 M HA 0.018 4.498 4.480 0.000 0.000 0.324 302 M C -0.079 176.186 176.300 -0.059 0.000 1.112 302 M CA 0.003 55.222 55.300 -0.135 0.000 1.176 302 M CB 0.713 33.117 32.600 -0.327 0.000 1.430 302 M HN -0.141 nan 8.290 nan 0.000 0.462 303 D N 1.540 121.895 120.400 -0.076 0.000 2.365 303 D HA 0.089 4.729 4.640 0.000 0.000 0.237 303 D C -0.013 176.273 176.300 -0.023 0.000 1.190 303 D CA 0.236 54.237 54.000 0.002 0.000 0.867 303 D CB 0.339 41.146 40.800 0.010 0.000 1.050 303 D HN 0.548 nan 8.370 nan 0.000 0.491 304 H N 2.442 121.582 119.070 0.117 0.000 2.519 304 H HA 0.100 4.656 4.556 -0.000 0.000 0.289 304 H C 1.317 176.687 175.328 0.070 0.000 1.040 304 H CA -0.117 56.007 56.048 0.127 0.000 1.165 304 H CB 0.531 30.374 29.762 0.135 0.000 1.462 304 H HN 0.325 nan 8.280 nan 0.000 0.555 305 S N 1.272 117.053 115.700 0.136 0.000 2.387 305 S HA -0.139 4.331 4.470 0.000 0.000 0.230 305 S C 1.667 176.304 174.600 0.061 0.000 1.035 305 S CA 1.085 59.337 58.200 0.087 0.000 1.014 305 S CB 0.013 63.248 63.200 0.058 0.000 0.836 305 S HN 0.546 nan 8.310 nan 0.000 0.466 306 N N 0.360 119.086 118.700 0.044 0.000 2.322 306 N HA 0.170 4.910 4.740 0.000 0.000 0.194 306 N C -0.245 175.260 175.510 -0.008 0.000 1.126 306 N CA 0.387 53.443 53.050 0.011 0.000 0.845 306 N CB 0.055 38.538 38.487 -0.006 0.000 0.976 306 N HN 0.342 nan 8.380 nan 0.000 0.475 307 M N -0.159 119.456 119.600 0.025 0.000 2.528 307 M HA 0.267 4.747 4.480 0.000 0.000 0.318 307 M C 0.425 176.739 176.300 0.024 0.000 1.195 307 M CA -0.385 54.919 55.300 0.005 0.000 1.000 307 M CB 1.182 33.827 32.600 0.076 0.000 1.615 307 M HN -0.212 nan 8.290 nan 0.000 0.469 308 D N -0.144 120.248 120.400 -0.014 0.000 2.441 308 D HA 0.198 4.838 4.640 0.000 0.000 0.210 308 D C -0.271 176.039 176.300 0.017 0.000 1.102 308 D CA 0.413 54.416 54.000 0.005 0.000 0.840 308 D CB 0.931 41.724 40.800 -0.013 0.000 0.990 308 D HN 0.535 nan 8.370 nan 0.000 0.505 309 C N 0.005 119.333 119.300 0.047 0.000 3.307 309 C HA 0.653 5.113 4.460 0.000 0.000 0.333 309 C C -2.100 173.026 174.990 0.227 0.000 1.291 309 C CA -0.971 58.113 59.018 0.109 0.000 1.273 309 C CB 0.894 28.759 27.740 0.207 0.000 1.580 309 C HN 0.076 nan 8.230 nan 0.000 0.481 310 F N 4.267 124.184 119.950 -0.055 0.000 2.561 310 F HA 0.858 5.384 4.527 -0.001 0.000 0.313 310 F C -1.131 174.439 175.800 -0.382 0.000 1.126 310 F CA -0.865 57.042 58.000 -0.154 0.000 0.918 310 F CB 1.120 39.944 39.000 -0.293 0.000 1.199 310 F HN 0.538 nan 8.300 nan 0.000 0.444 311 I N 5.779 125.625 120.570 -1.206 0.000 2.545 311 I HA 0.426 4.596 4.170 0.000 0.000 0.292 311 I C -1.324 173.874 176.117 -1.532 0.000 1.040 311 I CA -0.902 59.623 61.300 -1.292 0.000 1.068 311 I CB 1.991 39.298 38.000 -1.155 0.000 1.251 311 I HN 0.719 nan 8.210 nan 0.000 0.424 312 C N 6.393 124.881 119.300 -1.353 0.000 2.381 312 C HA 0.659 5.119 4.460 0.000 0.000 0.328 312 C C -0.409 174.308 174.990 -0.454 0.000 1.190 312 C CA -0.402 58.071 59.018 -0.908 0.000 1.369 312 C CB -0.310 26.897 27.740 -0.888 0.000 2.029 312 C HN 0.904 nan 8.230 nan 0.000 0.448 313 C N 6.708 125.856 119.300 -0.253 0.000 2.322 313 C HA 0.628 5.088 4.460 0.000 0.000 0.324 313 C C -0.126 174.853 174.990 -0.019 0.000 1.284 313 C CA -0.553 58.429 59.018 -0.060 0.000 1.606 313 C CB -0.211 27.507 27.740 -0.037 0.000 2.251 313 C HN 0.787 nan 8.230 nan 0.000 0.502 314 I N 4.164 124.752 120.570 0.029 0.000 2.389 314 I HA 0.404 4.574 4.170 0.000 0.000 0.288 314 I C -0.697 175.445 176.117 0.043 0.000 0.999 314 I CA -0.275 61.046 61.300 0.036 0.000 1.129 314 I CB 1.104 39.126 38.000 0.038 0.000 1.288 314 I HN 0.460 nan 8.210 nan 0.000 0.444 315 L N 6.038 127.289 121.223 0.046 0.000 2.316 315 L HA 0.638 4.978 4.340 0.000 0.000 0.280 315 L C -0.083 176.831 176.870 0.074 0.000 1.006 315 L CA -0.090 54.777 54.840 0.044 0.000 0.836 315 L CB 1.411 43.493 42.059 0.039 0.000 1.221 315 L HN 0.591 nan 8.230 nan 0.000 0.418 316 S N 0.215 115.951 115.700 0.060 0.000 2.655 316 S HA 0.448 4.918 4.470 0.000 0.000 0.266 316 S C -1.098 173.500 174.600 -0.002 0.000 1.149 316 S CA -0.723 57.553 58.200 0.128 0.000 0.818 316 S CB 1.181 64.522 63.200 0.234 0.000 1.130 316 S HN 0.581 nan 8.310 nan 0.000 0.476 317 H N 0.065 119.193 119.070 0.097 0.000 2.603 317 H HA 0.596 5.152 4.556 0.000 0.000 0.370 317 H C 0.646 176.085 175.328 0.184 0.000 1.225 317 H CA 0.774 56.837 56.048 0.024 0.000 1.410 317 H CB 0.954 30.590 29.762 -0.210 0.000 1.495 317 H HN 0.857 nan 8.280 nan 0.000 0.602 318 G N -0.029 108.945 108.800 0.289 0.000 2.606 318 G HA2 0.320 4.280 3.960 0.000 0.000 0.300 318 G HA3 0.320 4.280 3.960 0.000 0.000 0.300 318 G C -1.361 173.544 174.900 0.007 0.000 1.360 318 G CA -0.321 44.796 45.100 0.029 0.000 0.783 318 G HN 0.547 nan 8.290 nan 0.000 0.484 319 D N -1.053 119.258 120.400 -0.148 0.000 2.825 319 D HA 0.297 4.937 4.640 0.000 0.000 0.327 319 D C -0.623 175.622 176.300 -0.091 0.000 1.277 319 D CA -0.625 53.327 54.000 -0.079 0.000 0.950 319 D CB 1.498 42.261 40.800 -0.062 0.000 1.438 319 D HN 0.308 nan 8.370 nan 0.000 0.526 320 K N 0.445 120.810 120.400 -0.058 0.000 2.405 320 K HA 0.320 4.640 4.320 0.000 0.000 0.276 320 K C 0.852 177.420 176.600 -0.054 0.000 1.099 320 K CA 1.162 57.422 56.287 -0.044 0.000 1.120 320 K CB -0.331 32.154 32.500 -0.024 0.000 0.877 320 K HN 0.631 nan 8.250 nan 0.000 0.472 321 G N 2.471 111.238 108.800 -0.055 0.000 2.168 321 G HA2 -0.289 3.671 3.960 0.000 0.000 0.263 321 G HA3 -0.289 3.671 3.960 0.000 0.000 0.263 321 G C 0.051 174.898 174.900 -0.089 0.000 0.977 321 G CA 0.743 45.809 45.100 -0.056 0.000 0.659 321 G HN 0.672 nan 8.290 nan 0.000 0.533 322 I N -1.752 118.741 120.570 -0.128 0.000 3.074 322 I HA 0.905 5.075 4.170 0.000 0.000 0.310 322 I C -0.323 175.670 176.117 -0.207 0.000 1.153 322 I CA -2.451 58.746 61.300 -0.171 0.000 0.993 322 I CB 1.771 39.638 38.000 -0.222 0.000 1.237 322 I HN 0.442 nan 8.210 nan 0.000 0.443 323 I N 0.561 121.019 120.570 -0.187 0.000 2.740 323 I HA 0.640 4.810 4.170 0.000 0.000 0.303 323 I C -1.533 174.502 176.117 -0.137 0.000 1.044 323 I CA -0.678 60.540 61.300 -0.135 0.000 1.064 323 I CB 1.629 39.610 38.000 -0.032 0.000 1.249 323 I HN 0.522 nan 8.210 nan 0.000 0.433 324 Y N 2.562 122.937 120.300 0.124 0.000 2.323 324 Y HA 0.700 5.250 4.550 0.000 0.000 0.331 324 Y C 1.095 177.120 175.900 0.208 0.000 1.092 324 Y CA -0.162 58.046 58.100 0.181 0.000 1.150 324 Y CB 1.599 40.217 38.460 0.262 0.000 1.200 324 Y HN 0.904 nan 8.280 nan 0.000 0.472 325 G N 0.245 109.233 108.800 0.313 0.000 2.606 325 G HA2 0.216 4.176 3.960 0.000 0.000 0.252 325 G HA3 0.216 4.176 3.960 0.000 0.000 0.252 325 G C 0.866 175.836 174.900 0.116 0.000 1.206 325 G CA -0.062 45.135 45.100 0.162 0.000 0.861 325 G HN 0.766 nan 8.290 nan 0.000 0.561 326 T N -1.646 112.786 114.554 -0.203 0.000 2.929 326 T HA -0.169 4.181 4.350 0.000 0.000 0.271 326 T C 1.455 176.031 174.700 -0.206 0.000 1.085 326 T CA 1.658 63.391 62.100 -0.612 0.000 1.125 326 T CB -0.135 68.394 68.868 -0.565 0.000 0.874 326 T HN 0.587 nan 8.240 nan 0.000 0.494 327 D N 1.009 121.386 120.400 -0.038 0.000 2.349 327 D HA 0.179 4.819 4.640 0.000 0.000 0.224 327 D C 1.680 178.028 176.300 0.080 0.000 1.029 327 D CA 0.567 54.582 54.000 0.025 0.000 0.879 327 D CB -0.829 39.990 40.800 0.031 0.000 0.906 327 D HN 0.586 nan 8.370 nan 0.000 0.528 328 G N -0.032 108.854 108.800 0.143 0.000 2.162 328 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 328 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 328 G C 0.211 175.258 174.900 0.244 0.000 0.976 328 G CA 0.024 45.191 45.100 0.112 0.000 0.655 328 G HN 0.366 nan 8.290 nan 0.000 0.533 329 Q N 0.587 120.529 119.800 0.237 0.000 2.368 329 Q HA 0.456 4.796 4.340 0.000 0.000 0.237 329 Q C 0.470 176.640 176.000 0.284 0.000 0.987 329 Q CA 0.231 56.171 55.803 0.229 0.000 0.896 329 Q CB 0.679 29.512 28.738 0.159 0.000 1.241 329 Q HN 0.694 nan 8.270 nan 0.000 0.485 330 E N 0.069 120.378 120.200 0.181 0.000 2.179 330 E HA 0.614 4.964 4.350 0.000 0.000 0.275 330 E C -1.129 175.510 176.600 0.065 0.000 0.945 330 E CA -0.703 55.727 56.400 0.051 0.000 0.792 330 E CB 1.673 31.362 29.700 -0.018 0.000 1.125 330 E HN 0.545 nan 8.360 nan 0.000 0.397 331 A N 4.258 127.077 122.820 -0.002 0.000 2.310 331 A HA 0.491 4.811 4.320 0.000 0.000 0.304 331 A C -2.538 175.034 177.584 -0.020 0.000 1.231 331 A CA -1.786 50.261 52.037 0.017 0.000 0.799 331 A CB 0.589 19.504 19.000 -0.143 0.000 1.162 331 A HN 0.306 nan 8.150 nan 0.000 0.486 332 P HA 0.155 nan 4.420 nan 0.000 0.268 332 P C 0.921 178.207 177.300 -0.023 0.000 1.204 332 P CA -0.081 63.022 63.100 0.006 0.000 0.768 332 P CB 0.534 32.268 31.700 0.057 0.000 0.842 333 I N 2.034 122.541 120.570 -0.104 0.000 2.208 333 I HA -0.307 3.863 4.170 0.000 0.000 0.245 333 I C 1.605 177.586 176.117 -0.228 0.000 1.097 333 I CA 1.830 63.002 61.300 -0.213 0.000 1.363 333 I CB -0.507 37.292 38.000 -0.335 0.000 1.051 333 I HN 0.400 nan 8.210 nan 0.000 0.413 334 Y N 0.889 121.148 120.300 -0.069 0.000 2.509 334 Y HA -0.131 4.419 4.550 -0.000 0.000 0.293 334 Y C 2.389 178.266 175.900 -0.038 0.000 1.133 334 Y CA 0.770 58.825 58.100 -0.076 0.000 1.283 334 Y CB -0.468 37.958 38.460 -0.057 0.000 1.001 334 Y HN 0.229 nan 8.280 nan 0.000 0.555 335 E N -0.255 120.024 120.200 0.131 0.000 2.204 335 E HA -0.140 4.210 4.350 0.000 0.000 0.194 335 E C 1.862 178.563 176.600 0.168 0.000 0.989 335 E CA 0.817 57.310 56.400 0.156 0.000 0.824 335 E CB -0.114 29.719 29.700 0.222 0.000 0.756 335 E HN 0.481 nan 8.360 nan 0.000 0.477 336 L N 0.296 121.562 121.223 0.072 0.000 2.084 336 L HA -0.096 4.244 4.340 0.000 0.000 0.202 336 L C 2.897 179.803 176.870 0.060 0.000 1.074 336 L CA 1.508 56.389 54.840 0.068 0.000 0.757 336 L CB -0.879 41.168 42.059 -0.021 0.000 0.918 336 L HN 0.204 nan 8.230 nan 0.000 0.444 337 T N -2.678 111.743 114.554 -0.222 0.000 2.821 337 T HA -0.164 4.186 4.350 0.000 0.000 0.267 337 T C 2.001 176.714 174.700 0.021 0.000 1.046 337 T CA 1.283 63.107 62.100 -0.460 0.000 1.139 337 T CB -0.632 67.860 68.868 -0.628 0.000 0.871 337 T HN 0.401 nan 8.240 nan 0.000 0.454 338 S N 1.531 117.268 115.700 0.061 0.000 2.500 338 S HA -0.118 4.352 4.470 0.000 0.000 0.239 338 S C 1.997 176.613 174.600 0.026 0.000 0.989 338 S CA 0.574 58.812 58.200 0.064 0.000 0.951 338 S CB -0.721 62.510 63.200 0.051 0.000 0.759 338 S HN 0.673 nan 8.310 nan 0.000 0.523 339 Q N -0.418 119.381 119.800 -0.001 0.000 2.436 339 Q HA 0.123 4.463 4.340 0.000 0.000 0.209 339 Q C 0.139 175.808 176.000 -0.551 0.000 0.965 339 Q CA 0.790 56.429 55.803 -0.273 0.000 0.910 339 Q CB -0.200 28.319 28.738 -0.365 0.000 0.980 339 Q HN 0.749 nan 8.270 nan 0.000 0.491 340 F N -0.045 119.948 119.950 0.071 0.000 2.698 340 F HA 0.109 4.636 4.527 -0.000 0.000 0.304 340 F C 0.941 176.763 175.800 0.037 0.000 1.108 340 F CA -0.570 57.458 58.000 0.046 0.000 1.263 340 F CB 0.286 39.368 39.000 0.137 0.000 1.013 340 F HN -0.140 nan 8.300 nan 0.000 0.532 341 T N -2.227 112.399 114.554 0.120 0.000 2.791 341 T HA 0.164 4.514 4.350 0.000 0.000 0.323 341 T C 1.731 176.464 174.700 0.056 0.000 1.082 341 T CA 0.097 62.246 62.100 0.081 0.000 1.084 341 T CB 1.141 70.032 68.868 0.039 0.000 0.992 341 T HN 0.308 nan 8.240 nan 0.000 0.547 342 G N 0.238 109.069 108.800 0.051 0.000 2.442 342 G HA2 -0.107 3.853 3.960 0.000 0.000 0.219 342 G HA3 -0.107 3.853 3.960 0.000 0.000 0.219 342 G C 1.413 176.326 174.900 0.023 0.000 1.141 342 G CA 0.693 45.817 45.100 0.040 0.000 0.763 342 G HN 0.715 nan 8.290 nan 0.000 0.554 343 L N -0.437 120.794 121.223 0.013 0.000 2.109 343 L HA 0.046 4.386 4.340 0.000 0.000 0.207 343 L C 2.879 179.741 176.870 -0.012 0.000 1.086 343 L CA 1.001 55.842 54.840 0.001 0.000 0.760 343 L CB -0.187 41.870 42.059 -0.003 0.000 0.910 343 L HN 0.174 nan 8.230 nan 0.000 0.437 344 K N -1.191 119.194 120.400 -0.025 0.000 2.243 344 K HA -0.014 4.306 4.320 0.000 0.000 0.201 344 K C 0.603 177.162 176.600 -0.068 0.000 1.051 344 K CA 0.470 56.721 56.287 -0.060 0.000 0.970 344 K CB 0.216 32.660 32.500 -0.093 0.000 0.755 344 K HN 0.207 nan 8.250 nan 0.000 0.465 345 C N 1.932 121.212 119.300 -0.033 0.000 3.328 345 C HA 0.349 4.809 4.460 0.000 0.000 0.230 345 C C -2.133 172.873 174.990 0.028 0.000 1.232 345 C CA -2.000 57.015 59.018 -0.006 0.000 1.431 345 C CB 0.187 27.922 27.740 -0.009 0.000 1.818 345 C HN 0.168 nan 8.230 nan 0.000 0.484 346 P HA -0.125 nan 4.420 nan 0.000 0.218 346 P C 1.593 178.926 177.300 0.054 0.000 1.148 346 P CA 1.678 64.800 63.100 0.038 0.000 0.822 346 P CB 0.072 31.790 31.700 0.030 0.000 0.784 347 S N -1.651 114.097 115.700 0.079 0.000 2.555 347 S HA 0.014 4.484 4.470 0.000 0.000 0.230 347 S C 1.488 176.148 174.600 0.099 0.000 0.978 347 S CA 0.580 58.844 58.200 0.108 0.000 0.934 347 S CB -1.143 62.153 63.200 0.161 0.000 0.766 347 S HN 0.123 nan 8.310 nan 0.000 0.533 348 L N 0.894 122.142 121.223 0.041 0.000 2.693 348 L HA 0.432 4.772 4.340 0.000 0.000 0.235 348 L C 1.113 178.002 176.870 0.032 0.000 1.127 348 L CA -0.253 54.586 54.840 -0.001 0.000 0.914 348 L CB -0.148 41.847 42.059 -0.107 0.000 1.193 348 L HN 0.317 nan 8.230 nan 0.000 0.502 349 A N 0.189 123.037 122.820 0.047 0.000 2.546 349 A HA 0.369 4.689 4.320 0.000 0.000 0.243 349 A C 1.478 179.103 177.584 0.069 0.000 1.063 349 A CA 0.827 52.898 52.037 0.056 0.000 0.757 349 A CB -0.277 18.753 19.000 0.050 0.000 0.991 349 A HN 0.601 nan 8.150 nan 0.000 0.503 350 G N 1.865 110.718 108.800 0.087 0.000 2.184 350 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 350 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 350 G C 0.187 175.179 174.900 0.152 0.000 0.975 350 G CA 0.954 46.132 45.100 0.130 0.000 0.642 350 G HN 0.888 nan 8.290 nan 0.000 0.536 351 K N 1.171 121.606 120.400 0.058 0.000 2.203 351 K HA 0.544 4.864 4.320 0.000 0.000 0.251 351 K C -2.575 173.912 176.600 -0.189 0.000 0.944 351 K CA -2.157 54.105 56.287 -0.041 0.000 0.829 351 K CB 2.300 34.798 32.500 -0.003 0.000 1.125 351 K HN -0.010 nan 8.250 nan 0.000 0.430 352 P HA 0.058 nan 4.420 nan 0.000 0.271 352 P C -1.296 175.894 177.300 -0.184 0.000 1.216 352 P CA -0.117 62.704 63.100 -0.464 0.000 0.771 352 P CB 0.505 31.809 31.700 -0.661 0.000 0.864 353 K N 2.000 122.338 120.400 -0.103 0.000 2.450 353 K HA 0.495 4.815 4.320 0.000 0.000 0.257 353 K C -0.989 175.532 176.600 -0.132 0.000 0.953 353 K CA -0.825 55.434 56.287 -0.046 0.000 0.844 353 K CB 1.879 34.482 32.500 0.171 0.000 1.103 353 K HN 0.156 nan 8.250 nan 0.000 0.429 354 V N 4.170 123.801 119.914 -0.472 0.000 2.448 354 V HA 0.499 4.619 4.120 0.000 0.000 0.295 354 V C -1.025 174.500 176.094 -0.948 0.000 1.025 354 V CA -0.815 61.138 62.300 -0.578 0.000 0.859 354 V CB 0.811 32.261 31.823 -0.622 0.000 0.988 354 V HN 0.549 nan 8.190 nan 0.000 0.431 355 F N 4.448 124.017 119.950 -0.634 0.000 2.477 355 F HA 0.679 5.206 4.527 -0.000 0.000 0.335 355 F C -0.525 174.918 175.800 -0.596 0.000 1.130 355 F CA -0.646 57.045 58.000 -0.515 0.000 0.948 355 F CB 1.655 40.480 39.000 -0.293 0.000 1.154 355 F HN 0.287 nan 8.300 nan 0.000 0.439 356 F N 4.692 124.606 119.950 -0.060 0.000 2.426 356 F HA 0.525 5.051 4.527 -0.000 0.000 0.348 356 F C -0.337 175.448 175.800 -0.025 0.000 1.124 356 F CA -1.023 56.951 58.000 -0.043 0.000 1.008 356 F CB 1.194 40.151 39.000 -0.071 0.000 1.139 356 F HN 0.109 nan 8.300 nan 0.000 0.452 357 I N 3.562 124.223 120.570 0.151 0.000 2.390 357 I HA 0.221 4.391 4.170 0.000 0.000 0.283 357 I C -0.414 175.738 176.117 0.059 0.000 1.016 357 I CA -0.797 60.545 61.300 0.070 0.000 1.151 357 I CB 1.283 39.287 38.000 0.008 0.000 1.293 357 I HN 0.491 nan 8.210 nan 0.000 0.458 358 Q N 6.092 125.921 119.800 0.047 0.000 2.430 358 Q HA 0.751 5.091 4.340 0.000 0.000 0.245 358 Q C -1.242 174.765 176.000 0.012 0.000 1.021 358 Q CA -0.302 55.516 55.803 0.023 0.000 0.867 358 Q CB 1.095 29.839 28.738 0.011 0.000 1.210 358 Q HN 0.770 nan 8.270 nan 0.000 0.487 359 A N 2.345 125.171 122.820 0.010 0.000 2.597 359 A HA 0.536 4.856 4.320 0.000 0.000 0.292 359 A C -0.792 176.801 177.584 0.016 0.000 1.057 359 A CA -0.767 51.278 52.037 0.014 0.000 0.674 359 A CB 0.491 19.505 19.000 0.023 0.000 1.278 359 A HN 0.685 nan 8.150 nan 0.000 0.416 360 C N 0.771 120.093 119.300 0.035 0.000 2.727 360 C HA 0.376 4.836 4.460 0.000 0.000 0.401 360 C C 0.929 175.920 174.990 0.002 0.000 1.294 360 C CA 0.146 59.177 59.018 0.022 0.000 2.134 360 C CB 0.230 27.990 27.740 0.033 0.000 2.724 360 C HN 0.743 nan 8.230 nan 0.000 0.677 361 Q N 0.999 120.791 119.800 -0.013 0.000 2.155 361 Q HA 0.371 4.711 4.340 0.000 0.000 0.273 361 Q C 0.379 176.362 176.000 -0.029 0.000 0.857 361 Q CA 0.284 56.071 55.803 -0.028 0.000 1.116 361 Q CB 0.851 29.573 28.738 -0.026 0.000 1.209 361 Q HN 1.132 nan 8.270 nan 0.000 0.460 362 G N 1.259 110.042 108.800 -0.028 0.000 2.369 362 G HA2 -0.014 3.946 3.960 0.000 0.000 0.295 362 G HA3 -0.014 3.946 3.960 0.000 0.000 0.295 362 G C -1.036 173.822 174.900 -0.069 0.000 1.298 362 G CA -0.173 44.903 45.100 -0.039 0.000 0.940 362 G HN 0.139 nan 8.290 nan 0.000 0.536 363 D N -1.074 119.265 120.400 -0.102 0.000 2.431 363 D HA 0.139 4.779 4.640 0.000 0.000 0.213 363 D C 0.385 176.500 176.300 -0.308 0.000 1.130 363 D CA -0.304 53.587 54.000 -0.182 0.000 0.834 363 D CB -0.254 40.459 40.800 -0.145 0.000 0.985 363 D HN 0.410 nan 8.370 nan 0.000 0.504 364 N N 0.019 118.587 118.700 -0.219 0.000 2.529 364 N HA 0.215 4.955 4.740 0.000 0.000 0.278 364 N C -0.975 174.391 175.510 -0.240 0.000 1.146 364 N CA -0.417 52.502 53.050 -0.219 0.000 0.980 364 N CB 0.531 38.971 38.487 -0.079 0.000 1.124 364 N HN -0.024 nan 8.380 nan 0.000 0.458 365 Y N 0.723 121.025 120.300 0.004 0.000 2.335 365 Y HA 0.134 4.684 4.550 -0.000 0.000 0.331 365 Y C 0.578 176.480 175.900 0.004 0.000 1.094 365 Y CA -0.504 57.598 58.100 0.003 0.000 1.253 365 Y CB 0.599 39.060 38.460 0.002 0.000 1.203 365 Y HN 0.435 nan 8.280 nan 0.000 0.508 366 Q N 3.705 123.602 119.800 0.161 0.000 2.296 366 Q HA 0.165 4.505 4.340 0.000 0.000 0.263 366 Q C -0.812 175.240 176.000 0.086 0.000 1.026 366 Q CA -0.109 55.750 55.803 0.093 0.000 0.912 366 Q CB 0.318 29.096 28.738 0.066 0.000 1.198 366 Q HN 0.508 nan 8.270 nan 0.000 0.407 367 K N 2.025 122.464 120.400 0.066 0.000 2.219 367 K HA 0.432 4.752 4.320 0.000 0.000 0.258 367 K C 0.183 176.800 176.600 0.028 0.000 1.008 367 K CA 0.122 56.436 56.287 0.044 0.000 0.928 367 K CB 0.667 33.190 32.500 0.038 0.000 0.983 367 K HN 0.792 nan 8.250 nan 0.000 0.484 368 G N 1.242 110.051 108.800 0.016 0.000 2.412 368 G HA2 0.573 4.533 3.960 0.000 0.000 0.318 368 G HA3 0.573 4.533 3.960 0.000 0.000 0.318 368 G C -0.476 174.429 174.900 0.009 0.000 1.146 368 G CA -0.761 44.345 45.100 0.010 0.000 0.882 368 G HN 0.658 nan 8.290 nan 0.000 0.501 369 I N -0.329 120.246 120.570 0.008 0.000 2.582 369 I HA 0.603 4.773 4.170 0.000 0.000 0.292 369 I C -2.254 173.866 176.117 0.004 0.000 1.066 369 I CA -2.443 58.861 61.300 0.006 0.000 1.053 369 I CB 2.412 40.417 38.000 0.008 0.000 1.241 369 I HN 0.288 nan 8.210 nan 0.000 0.421 370 P HA 0.410 nan 4.420 nan 0.000 0.280 370 P C -0.586 176.715 177.300 0.002 0.000 1.244 370 P CA -0.110 62.990 63.100 0.001 0.000 0.784 370 P CB 1.719 33.419 31.700 0.001 0.000 0.913 371 V N -2.571 117.344 119.914 0.001 0.000 3.181 371 V HA 0.823 4.943 4.120 0.000 0.000 0.308 371 V C -0.112 175.982 176.094 0.001 0.000 1.214 371 V CA -1.131 61.170 62.300 0.002 0.000 1.053 371 V CB 0.823 32.648 31.823 0.003 0.000 1.069 371 V HN 0.671 nan 8.190 nan 0.000 0.441 372 E N 0.114 120.314 120.200 0.001 0.000 2.398 372 E HA 0.490 4.840 4.350 0.000 0.000 0.263 372 E C 0.328 176.928 176.600 -0.000 0.000 1.046 372 E CA 0.115 56.515 56.400 0.000 0.000 0.908 372 E CB 0.152 29.852 29.700 0.001 0.000 0.963 372 E HN 1.016 nan 8.360 nan 0.000 0.431 373 T N 3.629 118.183 114.554 -0.001 0.000 2.901 373 T HA 0.211 4.561 4.350 0.000 0.000 0.301 373 T C 0.007 174.707 174.700 -0.001 0.000 1.012 373 T CA -0.400 61.700 62.100 -0.001 0.000 1.135 373 T CB 0.416 69.282 68.868 -0.002 0.000 0.936 373 T HN 0.601 nan 8.240 nan 0.000 0.539 374 D N 0.000 120.399 120.400 -0.001 0.000 6.856 374 D HA 0.000 4.640 4.640 0.000 0.000 0.175 374 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 374 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 374 D HN 0.000 nan 8.370 nan 0.000 0.683