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 1gn1_1_G DATA FIRST_RESID 212 DATA SEQUENCE SCVLRGVMIN KDVTHPRMRR YIKNPRIVLL DSSLEYKXXX XXXXXXXXXX DATA SEQUENCE EDFTRILQME EEYIHQLCED IIQLKPDVVI TEKGISDLAQ HYLMRANVTA DATA SEQUENCE IRRVRKTDNN RIARACGARI VSRPEELRED DVGTGAGLLE IKKIGDEYFT DATA SEQUENCE FITDcKDPKA cTILLR 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 212 S HA 0.000 nan 4.470 nan 0.000 0.327 212 S C 0.000 174.591 174.600 -0.014 0.000 1.055 212 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 212 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 213 C N 0.334 119.625 119.300 -0.015 0.000 4.124 213 C HA 0.933 5.392 4.460 -0.001 0.000 0.181 213 C C -0.757 174.226 174.990 -0.012 0.000 4.040 213 C CA 0.019 59.029 59.018 -0.014 0.000 1.505 213 C CB 0.802 28.531 27.740 -0.018 0.000 4.112 213 C HN 0.803 nan 8.230 nan 0.000 0.460 214 V N 0.494 120.400 119.914 -0.013 0.000 2.971 214 V HA 0.657 4.777 4.120 -0.001 0.000 0.281 214 V C -1.709 174.380 176.094 -0.008 0.000 1.470 214 V CA 0.117 62.413 62.300 -0.008 0.000 0.966 214 V CB 1.145 32.966 31.823 -0.004 0.000 1.156 214 V HN 1.266 nan 8.190 nan 0.000 0.441 215 L N 5.721 126.944 121.223 -0.000 0.000 2.319 215 L HA 1.012 5.351 4.340 -0.001 0.000 0.281 215 L C -0.382 176.505 176.870 0.029 0.000 1.005 215 L CA -0.669 54.177 54.840 0.011 0.000 0.828 215 L CB 1.492 43.560 42.059 0.016 0.000 1.227 215 L HN 0.923 nan 8.230 nan 0.000 0.415 216 R N 2.406 122.925 120.500 0.031 0.000 2.621 216 R HA 0.877 5.216 4.340 -0.001 0.000 0.292 216 R C 0.306 176.634 176.300 0.046 0.000 0.969 216 R CA 0.467 56.587 56.100 0.033 0.000 0.887 216 R CB 2.188 32.499 30.300 0.018 0.000 1.180 216 R HN 1.698 nan 8.270 nan 0.000 0.450 217 G N 1.199 110.028 108.800 0.048 0.000 2.366 217 G HA2 0.110 4.070 3.960 -0.001 0.000 0.190 217 G HA3 0.110 4.070 3.960 -0.001 0.000 0.190 217 G C -1.868 173.058 174.900 0.043 0.000 1.299 217 G CA -0.335 44.797 45.100 0.053 0.000 1.056 217 G HN 0.496 nan 8.290 nan 0.000 0.468 218 V N 0.960 120.900 119.914 0.043 0.000 2.789 218 V HA 0.794 4.913 4.120 -0.001 0.000 0.311 218 V C -0.258 175.805 176.094 -0.052 0.000 1.073 218 V CA -0.425 61.875 62.300 0.001 0.000 0.921 218 V CB 1.868 33.688 31.823 -0.005 0.000 1.009 218 V HN 0.940 nan 8.190 nan 0.000 0.426 219 M N 6.861 126.385 119.600 -0.127 0.000 2.142 219 M HA 0.695 5.175 4.480 -0.001 0.000 0.299 219 M C -1.526 174.670 176.300 -0.172 0.000 0.960 219 M CA -0.548 54.554 55.300 -0.330 0.000 0.920 219 M CB 1.337 33.642 32.600 -0.492 0.000 1.541 219 M HN 0.797 nan 8.290 nan 0.000 0.429 220 I N 1.357 121.860 120.570 -0.110 0.000 2.569 220 I HA 0.468 4.637 4.170 -0.001 0.000 0.296 220 I C -0.693 175.493 176.117 0.115 0.000 1.028 220 I CA -0.728 60.580 61.300 0.013 0.000 1.082 220 I CB 2.072 40.066 38.000 -0.010 0.000 1.264 220 I HN 0.791 nan 8.210 nan 0.000 0.429 221 N N 5.592 124.375 118.700 0.138 0.000 2.892 221 N HA 0.129 4.869 4.740 -0.001 0.000 0.300 221 N C -0.981 174.425 175.510 -0.173 0.000 1.211 221 N CA -0.050 52.934 53.050 -0.108 0.000 1.158 221 N CB 0.256 38.739 38.487 -0.007 0.000 1.455 221 N HN 0.454 nan 8.380 nan 0.000 0.524 222 K N 1.086 121.401 120.400 -0.142 0.000 2.533 222 K HA 0.277 4.596 4.320 -0.001 0.000 0.272 222 K C -1.501 175.074 176.600 -0.042 0.000 0.985 222 K CA -0.722 55.514 56.287 -0.086 0.000 0.876 222 K CB 2.024 34.499 32.500 -0.042 0.000 1.452 222 K HN 0.273 nan 8.250 nan 0.000 0.439 223 D N -0.026 120.348 120.400 -0.044 0.000 2.552 223 D HA 0.349 4.989 4.640 -0.001 0.000 0.239 223 D C -0.639 175.626 176.300 -0.058 0.000 1.139 223 D CA -0.593 53.381 54.000 -0.043 0.000 0.914 223 D CB 1.721 42.416 40.800 -0.175 0.000 1.461 223 D HN 0.261 nan 8.370 nan 0.000 0.462 224 V N 0.007 119.888 119.914 -0.055 0.000 3.178 224 V HA 0.215 4.334 4.120 -0.001 0.000 0.306 224 V C 1.543 177.608 176.094 -0.049 0.000 1.107 224 V CA 0.729 63.010 62.300 -0.033 0.000 1.195 224 V CB 0.155 31.970 31.823 -0.013 0.000 0.993 224 V HN 0.802 nan 8.190 nan 0.000 0.493 225 T N -1.570 112.977 114.554 -0.013 0.000 2.896 225 T HA -0.046 4.304 4.350 -0.001 0.000 0.263 225 T C 0.778 175.484 174.700 0.010 0.000 1.050 225 T CA 1.315 63.411 62.100 -0.005 0.000 1.140 225 T CB -0.352 68.528 68.868 0.021 0.000 0.877 225 T HN 0.942 nan 8.240 nan 0.000 0.457 226 H N 1.255 120.280 119.070 -0.075 0.000 2.589 226 H HA 0.347 4.902 4.556 -0.001 0.000 0.351 226 H C -2.408 172.871 175.328 -0.082 0.000 1.074 226 H CA -2.262 53.734 56.048 -0.087 0.000 1.203 226 H CB 2.530 32.218 29.762 -0.124 0.000 1.558 226 H HN -0.141 nan 8.280 nan 0.000 0.522 227 P HA -0.137 nan 4.420 nan 0.000 0.218 227 P C 0.917 178.301 177.300 0.140 0.000 1.146 227 P CA 1.241 64.347 63.100 0.011 0.000 0.820 227 P CB 0.255 31.898 31.700 -0.095 0.000 0.778 228 R N -1.512 119.189 120.500 0.336 0.000 2.319 228 R HA 0.183 4.523 4.340 -0.001 0.000 0.204 228 R C 0.688 177.013 176.300 0.042 0.000 0.954 228 R CA 0.257 56.427 56.100 0.117 0.000 1.066 228 R CB -0.474 29.835 30.300 0.015 0.000 0.991 228 R HN 0.358 nan 8.270 nan 0.000 0.486 229 M N 0.929 120.564 119.600 0.059 0.000 2.249 229 M HA 0.238 4.717 4.480 -0.001 0.000 0.351 229 M C 0.335 176.661 176.300 0.044 0.000 1.180 229 M CA -0.285 55.031 55.300 0.027 0.000 1.127 229 M CB 1.280 33.894 32.600 0.024 0.000 1.546 229 M HN -0.202 nan 8.290 nan 0.000 0.461 230 R N 1.326 121.854 120.500 0.046 0.000 2.585 230 R HA 0.035 4.374 4.340 -0.001 0.000 0.275 230 R C 0.617 176.972 176.300 0.092 0.000 1.018 230 R CA 0.477 56.622 56.100 0.074 0.000 1.072 230 R CB 0.538 30.885 30.300 0.077 0.000 0.953 230 R HN 0.642 nan 8.270 nan 0.000 0.419 231 R N 1.571 122.151 120.500 0.134 0.000 2.397 231 R HA 0.058 4.397 4.340 -0.001 0.000 0.241 231 R C -0.597 175.826 176.300 0.204 0.000 0.914 231 R CA 0.072 56.268 56.100 0.160 0.000 1.071 231 R CB 0.579 30.996 30.300 0.195 0.000 1.116 231 R HN 0.471 nan 8.270 nan 0.000 0.524 232 Y N 0.624 120.963 120.300 0.066 0.000 2.346 232 Y HA 0.487 5.036 4.550 -0.002 0.000 0.332 232 Y C -1.263 174.663 175.900 0.044 0.000 0.985 232 Y CA -1.002 57.133 58.100 0.058 0.000 1.112 232 Y CB 1.058 39.547 38.460 0.048 0.000 1.170 232 Y HN -0.169 nan 8.280 nan 0.000 0.447 233 I N 5.689 126.149 120.570 -0.182 0.000 2.610 233 I HA 0.466 4.636 4.170 -0.001 0.000 0.289 233 I C -0.804 175.216 176.117 -0.161 0.000 1.163 233 I CA -0.906 60.356 61.300 -0.063 0.000 1.044 233 I CB 1.748 39.735 38.000 -0.022 0.000 1.251 233 I HN 0.620 nan 8.210 nan 0.000 0.424 234 K N 3.023 123.398 120.400 -0.042 0.000 2.183 234 K HA 0.528 4.847 4.320 -0.001 0.000 0.274 234 K C 0.195 176.787 176.600 -0.013 0.000 1.009 234 K CA -0.487 55.778 56.287 -0.035 0.000 0.888 234 K CB 0.339 32.872 32.500 0.055 0.000 1.078 234 K HN 0.779 nan 8.250 nan 0.000 0.459 235 N N 0.725 119.412 118.700 -0.022 0.000 2.681 235 N HA -0.105 4.634 4.740 -0.001 0.000 0.259 235 N C -2.846 172.659 175.510 -0.009 0.000 1.066 235 N CA 0.627 53.672 53.050 -0.009 0.000 0.717 235 N CB -1.203 37.286 38.487 0.003 0.000 0.885 235 N HN 0.645 nan 8.380 nan 0.000 0.547 236 P HA 0.139 nan 4.420 nan 0.000 0.276 236 P C -0.426 176.870 177.300 -0.007 0.000 1.230 236 P CA 0.011 63.104 63.100 -0.013 0.000 0.776 236 P CB 0.714 32.402 31.700 -0.020 0.000 0.888 237 R N 3.255 123.753 120.500 -0.003 0.000 2.825 237 R HA 0.342 4.681 4.340 -0.001 0.000 0.261 237 R C 0.069 176.367 176.300 -0.003 0.000 1.341 237 R CA -0.418 55.681 56.100 -0.003 0.000 1.353 237 R CB -0.289 30.010 30.300 -0.001 0.000 1.191 237 R HN 0.499 nan 8.270 nan 0.000 0.590 238 I N 1.934 122.502 120.570 -0.004 0.000 2.588 238 I HA 0.067 4.236 4.170 -0.001 0.000 0.283 238 I C 0.147 176.261 176.117 -0.004 0.000 1.119 238 I CA -0.203 61.095 61.300 -0.004 0.000 1.419 238 I CB 1.155 39.153 38.000 -0.003 0.000 1.394 238 I HN 0.094 nan 8.210 nan 0.000 0.562 239 V N 7.385 127.296 119.914 -0.005 0.000 2.443 239 V HA 0.303 4.422 4.120 -0.001 0.000 0.293 239 V C -0.319 175.771 176.094 -0.007 0.000 1.021 239 V CA -0.633 61.663 62.300 -0.006 0.000 0.848 239 V CB 1.636 33.454 31.823 -0.008 0.000 0.998 239 V HN 0.331 nan 8.190 nan 0.000 0.424 240 L N 6.338 127.557 121.223 -0.006 0.000 2.307 240 L HA 0.642 4.981 4.340 -0.001 0.000 0.282 240 L C -0.149 176.717 176.870 -0.007 0.000 1.051 240 L CA -0.012 54.825 54.840 -0.006 0.000 0.804 240 L CB 1.268 43.325 42.059 -0.005 0.000 1.197 240 L HN 0.443 nan 8.230 nan 0.000 0.431 241 L N 2.294 123.513 121.223 -0.007 0.000 2.350 241 L HA 0.514 4.853 4.340 -0.001 0.000 0.260 241 L C -0.188 176.678 176.870 -0.005 0.000 1.015 241 L CA -0.614 54.221 54.840 -0.008 0.000 0.821 241 L CB 2.471 44.523 42.059 -0.011 0.000 1.370 241 L HN 0.615 nan 8.230 nan 0.000 0.416 242 D N -1.529 118.869 120.400 -0.004 0.000 2.500 242 D HA 0.048 4.688 4.640 -0.001 0.000 0.217 242 D C 0.341 176.641 176.300 -0.000 0.000 1.159 242 D CA -0.002 53.997 54.000 -0.002 0.000 0.828 242 D CB 0.454 41.253 40.800 -0.002 0.000 1.039 242 D HN 0.376 nan 8.370 nan 0.000 0.512 243 S N -0.885 114.815 115.700 -0.000 0.000 2.722 243 S HA 0.605 5.075 4.470 -0.001 0.000 0.292 243 S C 0.036 174.640 174.600 0.007 0.000 1.135 243 S CA -0.662 57.541 58.200 0.005 0.000 1.003 243 S CB 1.842 65.046 63.200 0.007 0.000 1.067 243 S HN 0.010 nan 8.310 nan 0.000 0.546 244 S N -0.223 115.488 115.700 0.018 0.000 2.585 244 S HA 0.491 4.960 4.470 -0.001 0.000 0.277 244 S C -0.231 174.384 174.600 0.025 0.000 1.241 244 S CA -0.850 57.364 58.200 0.024 0.000 1.041 244 S CB -0.109 63.112 63.200 0.035 0.000 0.987 244 S HN 0.640 nan 8.310 nan 0.000 0.512 245 L N 3.980 125.211 121.223 0.014 0.000 3.048 245 L HA 0.432 4.771 4.340 -0.001 0.000 0.234 245 L C 0.328 177.214 176.870 0.026 0.000 1.318 245 L CA -0.000 54.834 54.840 -0.010 0.000 1.109 245 L CB -0.256 41.789 42.059 -0.024 0.000 1.480 245 L HN 0.710 nan 8.230 nan 0.000 0.495 246 E N -0.687 119.569 120.200 0.094 0.000 2.469 246 E HA 0.421 4.770 4.350 -0.001 0.000 0.237 246 E C -1.711 175.093 176.600 0.339 0.000 0.840 246 E CA -0.874 55.618 56.400 0.153 0.000 0.894 246 E CB 2.344 32.106 29.700 0.104 0.000 1.681 246 E HN 0.012 nan 8.360 nan 0.000 0.401 247 Y N 0.448 120.827 120.300 0.132 0.000 2.362 247 Y HA 0.393 4.942 4.550 -0.001 0.000 0.326 247 Y C -0.311 175.577 175.900 -0.020 0.000 1.083 247 Y CA 0.505 58.660 58.100 0.093 0.000 1.073 247 Y CB 0.367 38.898 38.460 0.119 0.000 1.211 247 Y HN 0.695 nan 8.280 nan 0.000 0.433 263 D N 2.463 122.917 120.400 0.090 0.000 2.323 263 D HA -0.005 4.634 4.640 -0.001 0.000 0.218 263 D C 1.348 177.709 176.300 0.101 0.000 0.973 263 D CA 0.282 54.328 54.000 0.076 0.000 0.890 263 D CB -0.016 40.824 40.800 0.067 0.000 1.011 263 D HN 0.324 nan 8.370 nan 0.000 0.499 264 F N 1.843 121.791 119.950 -0.003 0.000 2.202 264 F HA 0.025 4.551 4.527 -0.001 0.000 0.301 264 F C 2.580 178.373 175.800 -0.013 0.000 1.082 264 F CA 2.596 60.592 58.000 -0.006 0.000 1.313 264 F CB -0.320 38.677 39.000 -0.005 0.000 1.024 264 F HN 0.211 nan 8.300 nan 0.000 0.495 265 T N -0.786 113.863 114.554 0.157 0.000 3.088 265 T HA 0.142 4.491 4.350 -0.001 0.000 0.259 265 T C 1.983 176.659 174.700 -0.040 0.000 1.122 265 T CA 1.232 63.364 62.100 0.052 0.000 1.095 265 T CB -0.648 68.287 68.868 0.112 0.000 0.930 265 T HN 0.339 nan 8.240 nan 0.000 0.508 266 R N 1.107 121.587 120.500 -0.033 0.000 2.055 266 R HA 0.392 4.731 4.340 -0.001 0.000 0.226 266 R C 2.376 178.622 176.300 -0.090 0.000 1.135 266 R CA 1.169 57.244 56.100 -0.041 0.000 0.959 266 R CB -1.264 29.030 30.300 -0.010 0.000 0.854 266 R HN 0.726 nan 8.270 nan 0.000 0.431 267 I N -0.223 120.273 120.570 -0.123 0.000 2.127 267 I HA -0.235 3.934 4.170 -0.001 0.000 0.241 267 I C 2.279 178.236 176.117 -0.266 0.000 1.075 267 I CA 1.937 63.142 61.300 -0.158 0.000 1.334 267 I CB -0.190 37.713 38.000 -0.162 0.000 1.040 267 I HN 0.313 nan 8.210 nan 0.000 0.405 268 L N 1.038 122.051 121.223 -0.350 0.000 2.081 268 L HA -0.289 4.051 4.340 -0.001 0.000 0.212 268 L C 2.728 179.450 176.870 -0.248 0.000 1.080 268 L CA 2.148 56.781 54.840 -0.347 0.000 0.754 268 L CB -0.903 40.928 42.059 -0.381 0.000 0.893 268 L HN 0.455 nan 8.230 nan 0.000 0.433 269 Q N -1.433 118.259 119.800 -0.181 0.000 2.170 269 Q HA -0.222 4.118 4.340 -0.001 0.000 0.203 269 Q C 2.170 178.085 176.000 -0.143 0.000 0.976 269 Q CA 1.555 57.284 55.803 -0.123 0.000 0.858 269 Q CB 0.003 28.697 28.738 -0.074 0.000 0.907 269 Q HN 0.516 nan 8.270 nan 0.000 0.433 270 M N -0.160 119.322 119.600 -0.197 0.000 2.098 270 M HA -0.138 4.341 4.480 -0.001 0.000 0.262 270 M C 2.120 178.120 176.300 -0.500 0.000 1.072 270 M CA 1.587 56.755 55.300 -0.220 0.000 1.133 270 M CB -0.310 32.214 32.600 -0.126 0.000 1.344 270 M HN 0.219 nan 8.290 nan 0.000 0.414 271 E N 0.557 120.217 120.200 -0.900 0.000 2.219 271 E HA -0.262 4.087 4.350 -0.001 0.000 0.198 271 E C 1.926 178.279 176.600 -0.412 0.000 0.998 271 E CA 1.220 56.959 56.400 -1.101 0.000 0.818 271 E CB 0.100 29.380 29.700 -0.699 0.000 0.741 271 E HN 0.346 nan 8.360 nan 0.000 0.477 272 E N 0.274 120.318 120.200 -0.260 0.000 2.030 272 E HA -0.154 4.195 4.350 -0.001 0.000 0.189 272 E C 2.241 178.823 176.600 -0.030 0.000 0.974 272 E CA 1.482 57.805 56.400 -0.127 0.000 0.807 272 E CB -0.286 29.360 29.700 -0.090 0.000 0.771 272 E HN 0.422 nan 8.360 nan 0.000 0.451 273 E N 0.620 120.818 120.200 -0.003 0.000 2.147 273 E HA -0.251 4.098 4.350 -0.001 0.000 0.199 273 E C 1.855 178.558 176.600 0.173 0.000 1.005 273 E CA 1.713 58.168 56.400 0.092 0.000 0.810 273 E CB -1.161 28.582 29.700 0.073 0.000 0.736 273 E HN 0.416 nan 8.360 nan 0.000 0.460 274 Y N 0.877 121.186 120.300 0.016 0.000 2.109 274 Y HA -0.060 4.489 4.550 -0.001 0.000 0.281 274 Y C 2.344 178.263 175.900 0.032 0.000 1.113 274 Y CA 1.596 59.744 58.100 0.080 0.000 1.098 274 Y CB -0.330 38.283 38.460 0.254 0.000 0.996 274 Y HN 0.188 nan 8.280 nan 0.000 0.485 275 I N 0.623 121.147 120.570 -0.076 0.000 2.399 275 I HA -0.329 3.840 4.170 -0.001 0.000 0.254 275 I C 2.352 178.315 176.117 -0.257 0.000 1.146 275 I CA 2.094 63.243 61.300 -0.252 0.000 1.412 275 I CB -1.636 36.221 38.000 -0.239 0.000 1.076 275 I HN 0.444 nan 8.210 nan 0.000 0.432 276 H N 1.313 120.243 119.070 -0.233 0.000 2.299 276 H HA -0.213 4.342 4.556 -0.001 0.000 0.302 276 H C 2.256 177.560 175.328 -0.040 0.000 1.078 276 H CA 2.275 58.270 56.048 -0.088 0.000 1.323 276 H CB -0.129 29.678 29.762 0.076 0.000 1.381 276 H HN 0.132 nan 8.280 nan 0.000 0.498 277 Q N 0.202 119.895 119.800 -0.178 0.000 2.045 277 Q HA -0.117 4.223 4.340 -0.001 0.000 0.206 277 Q C 2.429 178.292 176.000 -0.229 0.000 0.991 277 Q CA 1.854 57.525 55.803 -0.220 0.000 0.851 277 Q CB -0.746 27.943 28.738 -0.081 0.000 0.911 277 Q HN 0.523 nan 8.270 nan 0.000 0.418 278 L N -0.722 120.332 121.223 -0.281 0.000 1.990 278 L HA -0.272 4.067 4.340 -0.001 0.000 0.213 278 L C 2.519 179.280 176.870 -0.182 0.000 1.072 278 L CA 1.834 56.511 54.840 -0.271 0.000 0.755 278 L CB -0.787 41.031 42.059 -0.403 0.000 0.889 278 L HN 0.392 nan 8.230 nan 0.000 0.432 279 C N -0.885 118.313 119.300 -0.170 0.000 2.432 279 C HA -0.172 4.287 4.460 -0.001 0.000 0.277 279 C C 3.097 178.046 174.990 -0.068 0.000 1.249 279 C CA 1.084 60.053 59.018 -0.082 0.000 1.725 279 C CB -1.377 26.359 27.740 -0.006 0.000 2.028 279 C HN 0.693 nan 8.230 nan 0.000 0.477 280 E N 0.657 120.775 120.200 -0.136 0.000 2.110 280 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 280 E C 1.502 178.047 176.600 -0.093 0.000 0.988 280 E CA 1.787 58.109 56.400 -0.130 0.000 0.804 280 E CB -0.705 28.845 29.700 -0.251 0.000 0.745 280 E HN 0.662 nan 8.360 nan 0.000 0.458 281 D N 0.137 120.475 120.400 -0.103 0.000 2.117 281 D HA -0.084 4.556 4.640 -0.001 0.000 0.197 281 D C 2.048 178.317 176.300 -0.052 0.000 0.987 281 D CA 1.168 55.125 54.000 -0.072 0.000 0.829 281 D CB -0.169 40.586 40.800 -0.074 0.000 0.961 281 D HN 0.557 nan 8.370 nan 0.000 0.460 282 I N 0.611 121.149 120.570 -0.053 0.000 2.163 282 I HA -0.205 3.964 4.170 -0.001 0.000 0.240 282 I C 2.349 178.452 176.117 -0.024 0.000 1.081 282 I CA 0.728 62.007 61.300 -0.035 0.000 1.353 282 I CB -0.256 37.724 38.000 -0.034 0.000 1.054 282 I HN -0.070 nan 8.210 nan 0.000 0.407 283 I N 1.180 121.738 120.570 -0.021 0.000 2.335 283 I HA -0.327 3.843 4.170 -0.001 0.000 0.251 283 I C 3.216 179.325 176.117 -0.014 0.000 1.129 283 I CA 1.602 62.895 61.300 -0.010 0.000 1.402 283 I CB -1.019 36.980 38.000 -0.001 0.000 1.069 283 I HN 0.350 nan 8.210 nan 0.000 0.424 284 Q N 0.863 120.650 119.800 -0.022 0.000 2.217 284 Q HA -0.196 4.143 4.340 -0.001 0.000 0.209 284 Q C 1.890 177.882 176.000 -0.013 0.000 0.988 284 Q CA 1.963 57.755 55.803 -0.019 0.000 0.878 284 Q CB -1.086 27.636 28.738 -0.025 0.000 0.909 284 Q HN 0.525 nan 8.270 nan 0.000 0.424 285 L N 0.230 121.445 121.223 -0.013 0.000 2.629 285 L HA 0.229 4.568 4.340 -0.001 0.000 0.230 285 L C 0.304 177.170 176.870 -0.007 0.000 1.151 285 L CA 0.219 55.053 54.840 -0.010 0.000 0.924 285 L CB -0.199 41.854 42.059 -0.010 0.000 1.137 285 L HN 0.379 nan 8.230 nan 0.000 0.457 286 K N 0.253 120.649 120.400 -0.006 0.000 3.777 286 K HA -0.180 4.139 4.320 -0.001 0.000 0.276 286 K C -2.262 174.336 176.600 -0.002 0.000 0.877 286 K CA 0.037 56.322 56.287 -0.003 0.000 0.724 286 K CB -1.305 31.194 32.500 -0.002 0.000 1.589 286 K HN 0.284 nan 8.250 nan 0.000 0.444 287 P HA 0.163 nan 4.420 nan 0.000 0.281 287 P C -0.179 177.120 177.300 -0.000 0.000 1.264 287 P CA -0.363 62.736 63.100 -0.002 0.000 0.824 287 P CB 1.016 32.713 31.700 -0.005 0.000 1.092 288 D N -0.415 119.986 120.400 0.001 0.000 2.338 288 D HA 0.083 4.722 4.640 -0.001 0.000 0.224 288 D C 0.347 176.649 176.300 0.003 0.000 0.967 288 D CA 1.072 55.074 54.000 0.003 0.000 0.896 288 D CB 0.480 41.282 40.800 0.004 0.000 1.028 288 D HN 0.104 nan 8.370 nan 0.000 0.493 289 V N 1.178 121.093 119.914 0.001 0.000 2.735 289 V HA 0.422 4.541 4.120 -0.001 0.000 0.310 289 V C -0.264 175.829 176.094 -0.001 0.000 1.061 289 V CA -0.798 61.503 62.300 0.001 0.000 0.913 289 V CB 2.962 34.786 31.823 0.002 0.000 1.005 289 V HN -0.247 nan 8.190 nan 0.000 0.428 290 V N 5.342 125.255 119.914 -0.001 0.000 2.482 290 V HA 0.538 4.657 4.120 -0.001 0.000 0.295 290 V C -0.525 175.567 176.094 -0.004 0.000 1.026 290 V CA -0.244 62.053 62.300 -0.004 0.000 0.856 290 V CB 1.639 33.458 31.823 -0.006 0.000 1.001 290 V HN 0.680 nan 8.190 nan 0.000 0.424 291 I N 3.670 124.237 120.570 -0.004 0.000 2.474 291 I HA 0.664 4.833 4.170 -0.001 0.000 0.294 291 I C -0.028 176.086 176.117 -0.006 0.000 1.005 291 I CA -0.297 61.000 61.300 -0.004 0.000 1.113 291 I CB 2.322 40.320 38.000 -0.003 0.000 1.289 291 I HN 0.593 nan 8.210 nan 0.000 0.436 292 T N 2.581 117.132 114.554 -0.005 0.000 2.896 292 T HA 0.296 4.646 4.350 -0.001 0.000 0.297 292 T C 0.459 175.157 174.700 -0.004 0.000 1.108 292 T CA -0.414 61.683 62.100 -0.005 0.000 1.004 292 T CB 1.790 70.655 68.868 -0.005 0.000 1.159 292 T HN 0.708 nan 8.240 nan 0.000 0.499 293 E N 0.984 121.183 120.200 -0.003 0.000 2.285 293 E HA 0.132 4.482 4.350 -0.001 0.000 0.194 293 E C 1.374 177.973 176.600 -0.001 0.000 0.997 293 E CA 0.564 56.962 56.400 -0.003 0.000 0.845 293 E CB 0.122 29.821 29.700 -0.002 0.000 0.782 293 E HN 0.676 nan 8.360 nan 0.000 0.491 294 K N 1.040 121.441 120.400 0.000 0.000 2.727 294 K HA 0.571 4.891 4.320 -0.001 0.000 0.299 294 K C 0.554 177.156 176.600 0.004 0.000 0.996 294 K CA 0.046 56.335 56.287 0.003 0.000 1.212 294 K CB -0.638 31.866 32.500 0.007 0.000 1.529 294 K HN 0.108 nan 8.250 nan 0.000 0.646 295 G N -0.927 107.879 108.800 0.009 0.000 2.521 295 G HA2 0.600 4.559 3.960 -0.001 0.000 0.323 295 G HA3 0.600 4.559 3.960 -0.001 0.000 0.323 295 G C -0.743 174.166 174.900 0.014 0.000 1.211 295 G CA -0.615 44.492 45.100 0.011 0.000 0.979 295 G HN 0.539 nan 8.290 nan 0.000 0.490 296 I N 1.177 121.756 120.570 0.016 0.000 2.468 296 I HA 0.210 4.379 4.170 -0.001 0.000 0.285 296 I C 0.546 176.680 176.117 0.027 0.000 1.039 296 I CA -0.694 60.616 61.300 0.016 0.000 1.074 296 I CB 2.079 40.086 38.000 0.011 0.000 1.228 296 I HN 0.600 nan 8.210 nan 0.000 0.436 297 S N 2.245 117.962 115.700 0.029 0.000 2.576 297 S HA 0.074 4.544 4.470 -0.001 0.000 0.272 297 S C 0.556 175.188 174.600 0.053 0.000 1.352 297 S CA -0.173 58.050 58.200 0.038 0.000 1.021 297 S CB 1.086 64.305 63.200 0.032 0.000 0.887 297 S HN 0.625 nan 8.310 nan 0.000 0.542 298 D N 0.368 120.813 120.400 0.076 0.000 2.144 298 D HA -0.067 4.572 4.640 -0.001 0.000 0.199 298 D C 1.726 178.142 176.300 0.194 0.000 0.984 298 D CA 1.012 55.100 54.000 0.147 0.000 0.834 298 D CB -0.240 40.644 40.800 0.140 0.000 0.955 298 D HN 0.437 nan 8.370 nan 0.000 0.465 299 L N 0.679 121.950 121.223 0.080 0.000 2.017 299 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 299 L C 2.048 178.911 176.870 -0.012 0.000 1.073 299 L CA 1.732 56.592 54.840 0.032 0.000 0.745 299 L CB -0.828 41.157 42.059 -0.123 0.000 0.894 299 L HN 0.028 nan 8.230 nan 0.000 0.432 300 A N -1.163 121.610 122.820 -0.079 0.000 1.908 300 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 300 A C 2.152 179.769 177.584 0.056 0.000 1.181 300 A CA 1.857 53.845 52.037 -0.081 0.000 0.627 300 A CB -0.621 18.337 19.000 -0.070 0.000 0.818 300 A HN 0.668 nan 8.150 nan 0.000 0.445 301 Q N -1.223 118.624 119.800 0.079 0.000 2.077 301 Q HA -0.276 4.064 4.340 -0.001 0.000 0.206 301 Q C 2.024 178.028 176.000 0.006 0.000 0.989 301 Q CA 2.087 57.919 55.803 0.049 0.000 0.853 301 Q CB -0.411 28.369 28.738 0.070 0.000 0.907 301 Q HN 0.868 nan 8.270 nan 0.000 0.418 302 H N -0.994 118.132 119.070 0.094 0.000 2.387 302 H HA -0.152 4.404 4.556 -0.001 0.000 0.299 302 H C 1.564 176.991 175.328 0.165 0.000 1.099 302 H CA 1.635 57.737 56.048 0.091 0.000 1.315 302 H CB -0.001 29.850 29.762 0.148 0.000 1.380 302 H HN 0.272 nan 8.280 nan 0.000 0.513 303 Y N -0.036 120.309 120.300 0.075 0.000 2.184 303 Y HA -0.102 4.447 4.550 -0.001 0.000 0.290 303 Y C 2.366 178.265 175.900 -0.002 0.000 1.129 303 Y CA 0.767 58.893 58.100 0.044 0.000 1.144 303 Y CB -0.671 37.824 38.460 0.057 0.000 0.995 303 Y HN 0.120 nan 8.280 nan 0.000 0.513 304 L N -0.918 120.399 121.223 0.156 0.000 2.046 304 L HA -0.258 4.081 4.340 -0.001 0.000 0.208 304 L C 2.530 179.401 176.870 0.002 0.000 1.077 304 L CA 1.589 56.463 54.840 0.057 0.000 0.747 304 L CB -0.570 41.507 42.059 0.030 0.000 0.896 304 L HN 0.243 nan 8.230 nan 0.000 0.432 305 M N -0.273 119.300 119.600 -0.045 0.000 2.213 305 M HA -0.227 4.252 4.480 -0.001 0.000 0.263 305 M C 2.387 178.631 176.300 -0.092 0.000 1.062 305 M CA 1.576 56.805 55.300 -0.118 0.000 1.105 305 M CB -0.106 32.315 32.600 -0.297 0.000 1.385 305 M HN 0.055 nan 8.290 nan 0.000 0.417 306 R N -0.166 120.295 120.500 -0.064 0.000 2.235 306 R HA 0.008 4.348 4.340 -0.001 0.000 0.213 306 R C 0.934 177.209 176.300 -0.041 0.000 1.059 306 R CA 1.107 57.171 56.100 -0.059 0.000 0.997 306 R CB -0.020 30.234 30.300 -0.076 0.000 0.884 306 R HN 0.440 nan 8.270 nan 0.000 0.462 307 A N 0.518 123.324 122.820 -0.023 0.000 2.500 307 A HA 0.110 4.430 4.320 -0.001 0.000 0.267 307 A C 0.179 177.756 177.584 -0.011 0.000 1.290 307 A CA -0.130 51.900 52.037 -0.013 0.000 0.928 307 A CB 0.012 19.013 19.000 0.002 0.000 1.066 307 A HN 0.503 nan 8.150 nan 0.000 0.516 308 N N -0.773 117.916 118.700 -0.019 0.000 2.740 308 N HA -0.148 4.592 4.740 -0.001 0.000 0.248 308 N C -0.936 174.570 175.510 -0.006 0.000 1.062 308 N CA 1.037 54.080 53.050 -0.013 0.000 0.704 308 N CB -1.684 36.800 38.487 -0.005 0.000 0.968 308 N HN 0.231 nan 8.380 nan 0.000 0.547 309 V N 0.990 120.898 119.914 -0.009 0.000 2.384 309 V HA 0.385 4.505 4.120 -0.001 0.000 0.287 309 V C 0.726 176.818 176.094 -0.004 0.000 1.020 309 V CA -0.580 61.718 62.300 -0.003 0.000 0.850 309 V CB 1.755 33.578 31.823 0.000 0.000 0.987 309 V HN 0.249 nan 8.190 nan 0.000 0.436 310 T N 4.726 119.282 114.554 0.003 0.000 2.869 310 T HA 0.597 4.946 4.350 -0.001 0.000 0.295 310 T C 0.159 174.862 174.700 0.005 0.000 0.987 310 T CA -0.004 62.100 62.100 0.007 0.000 1.109 310 T CB 1.132 70.010 68.868 0.017 0.000 0.932 310 T HN 0.926 nan 8.240 nan 0.000 0.518 311 A N 3.883 126.706 122.820 0.005 0.000 2.355 311 A HA 0.805 5.124 4.320 -0.001 0.000 0.317 311 A C -0.668 176.917 177.584 0.003 0.000 1.094 311 A CA -0.740 51.300 52.037 0.004 0.000 0.764 311 A CB 0.768 19.771 19.000 0.004 0.000 1.230 311 A HN 0.831 nan 8.150 nan 0.000 0.448 312 I N 2.224 122.793 120.570 -0.000 0.000 2.465 312 I HA 0.543 4.713 4.170 -0.001 0.000 0.291 312 I C -0.002 176.112 176.117 -0.006 0.000 1.014 312 I CA -0.838 60.459 61.300 -0.005 0.000 1.093 312 I CB 2.261 40.259 38.000 -0.003 0.000 1.267 312 I HN 0.939 nan 8.210 nan 0.000 0.431 313 R N 3.170 123.665 120.500 -0.009 0.000 2.919 313 R HA 0.880 5.220 4.340 -0.001 0.000 0.260 313 R C 0.339 176.633 176.300 -0.010 0.000 1.067 313 R CA -0.558 55.538 56.100 -0.007 0.000 1.003 313 R CB 0.398 30.696 30.300 -0.003 0.000 1.192 313 R HN 0.587 nan 8.270 nan 0.000 0.488 314 R N -0.654 119.842 120.500 -0.007 0.000 3.516 314 R HA -0.095 4.244 4.340 -0.001 0.000 0.271 314 R C -0.318 175.977 176.300 -0.009 0.000 1.098 314 R CA 1.181 57.277 56.100 -0.007 0.000 0.732 314 R CB -3.177 27.118 30.300 -0.008 0.000 1.152 314 R HN 0.420 nan 8.270 nan 0.000 0.455 315 V N 2.250 122.160 119.914 -0.008 0.000 2.555 315 V HA 0.230 4.349 4.120 -0.001 0.000 0.286 315 V C 1.409 177.500 176.094 -0.005 0.000 1.044 315 V CA -0.551 61.745 62.300 -0.008 0.000 1.026 315 V CB 1.371 33.190 31.823 -0.007 0.000 0.981 315 V HN 0.718 nan 8.190 nan 0.000 0.480 316 R N 3.093 123.590 120.500 -0.004 0.000 2.756 316 R HA 0.104 4.444 4.340 -0.001 0.000 0.264 316 R C 1.630 177.929 176.300 -0.002 0.000 1.026 316 R CA 0.502 56.601 56.100 -0.002 0.000 1.121 316 R CB 0.239 30.539 30.300 -0.000 0.000 0.999 316 R HN 0.841 nan 8.270 nan 0.000 0.449 317 K N 1.242 121.641 120.400 -0.002 0.000 2.057 317 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 317 K C 2.033 178.632 176.600 -0.002 0.000 1.049 317 K CA 2.331 58.617 56.287 -0.002 0.000 0.931 317 K CB -1.322 31.177 32.500 -0.001 0.000 0.714 317 K HN 0.900 nan 8.250 nan 0.000 0.440 318 T N -0.567 113.987 114.554 -0.001 0.000 2.674 318 T HA -0.186 4.163 4.350 -0.001 0.000 0.265 318 T C 1.656 176.355 174.700 -0.002 0.000 1.039 318 T CA 1.359 63.459 62.100 -0.001 0.000 1.150 318 T CB -0.396 68.472 68.868 -0.000 0.000 0.864 318 T HN 0.467 nan 8.240 nan 0.000 0.427 319 D N 1.459 121.858 120.400 -0.002 0.000 2.123 319 D HA -0.097 4.542 4.640 -0.001 0.000 0.196 319 D C 2.209 178.506 176.300 -0.005 0.000 0.992 319 D CA 1.106 55.103 54.000 -0.004 0.000 0.833 319 D CB -0.672 40.126 40.800 -0.004 0.000 0.954 319 D HN 0.344 nan 8.370 nan 0.000 0.455 320 N N 0.593 119.291 118.700 -0.004 0.000 2.149 320 N HA -0.191 4.548 4.740 -0.001 0.000 0.188 320 N C 1.621 177.129 175.510 -0.003 0.000 1.019 320 N CA 1.805 54.853 53.050 -0.004 0.000 0.857 320 N CB -0.685 37.800 38.487 -0.003 0.000 0.997 320 N HN 0.360 nan 8.380 nan 0.000 0.426 321 N N 0.606 119.305 118.700 -0.003 0.000 2.171 321 N HA -0.075 4.665 4.740 -0.001 0.000 0.184 321 N C 1.979 177.488 175.510 -0.002 0.000 1.021 321 N CA 1.291 54.340 53.050 -0.002 0.000 0.854 321 N CB -0.607 37.879 38.487 -0.002 0.000 0.994 321 N HN 0.340 nan 8.380 nan 0.000 0.426 322 R N -0.057 120.442 120.500 -0.002 0.000 2.091 322 R HA 0.039 4.378 4.340 -0.001 0.000 0.238 322 R C 2.166 178.466 176.300 -0.001 0.000 1.136 322 R CA 1.487 57.586 56.100 -0.002 0.000 0.959 322 R CB -0.533 29.765 30.300 -0.004 0.000 0.856 322 R HN 0.504 nan 8.270 nan 0.000 0.437 323 I N 0.679 121.248 120.570 -0.002 0.000 2.286 323 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 323 I C 2.673 178.789 176.117 -0.001 0.000 1.115 323 I CA 1.128 62.427 61.300 -0.001 0.000 1.392 323 I CB -0.458 37.541 38.000 -0.003 0.000 1.065 323 I HN 0.175 nan 8.210 nan 0.000 0.418 324 A N 1.169 123.988 122.820 -0.001 0.000 1.883 324 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 324 A C 2.415 179.999 177.584 -0.000 0.000 1.186 324 A CA 1.648 53.685 52.037 -0.001 0.000 0.624 324 A CB -0.572 18.427 19.000 -0.002 0.000 0.822 324 A HN 0.339 nan 8.150 nan 0.000 0.444 325 R N -0.634 119.866 120.500 0.000 0.000 2.066 325 R HA -0.023 4.316 4.340 -0.001 0.000 0.232 325 R C 2.531 178.832 176.300 0.002 0.000 1.131 325 R CA 1.160 57.260 56.100 0.001 0.000 0.955 325 R CB -0.535 29.766 30.300 0.001 0.000 0.851 325 R HN 0.498 nan 8.270 nan 0.000 0.432 326 A N 1.225 124.046 122.820 0.003 0.000 1.908 326 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 326 A C 2.393 179.979 177.584 0.004 0.000 1.181 326 A CA 1.717 53.757 52.037 0.005 0.000 0.627 326 A CB -0.674 18.330 19.000 0.007 0.000 0.818 326 A HN 0.685 nan 8.150 nan 0.000 0.445 327 C N -3.317 115.984 119.300 0.002 0.000 2.906 327 C HA 0.579 5.038 4.460 -0.001 0.000 0.274 327 C C 1.713 176.703 174.990 -0.000 0.000 1.257 327 C CA 0.167 59.186 59.018 0.001 0.000 1.695 327 C CB -0.541 27.199 27.740 -0.000 0.000 1.958 327 C HN 1.758 nan 8.230 nan 0.000 0.619 328 G N 1.048 109.848 108.800 0.000 0.000 2.147 328 G HA2 0.149 4.109 3.960 -0.001 0.000 0.244 328 G HA3 0.149 4.109 3.960 -0.001 0.000 0.244 328 G C 0.232 175.131 174.900 -0.001 0.000 1.005 328 G CA 0.421 45.521 45.100 -0.000 0.000 0.713 328 G HN 1.452 nan 8.290 nan 0.000 0.515 329 A N -0.850 121.969 122.820 -0.002 0.000 2.257 329 A HA 0.999 5.318 4.320 -0.001 0.000 0.289 329 A C 0.641 178.224 177.584 -0.002 0.000 1.095 329 A CA 0.858 52.894 52.037 -0.002 0.000 0.836 329 A CB 0.660 19.658 19.000 -0.003 0.000 1.111 329 A HN 1.995 nan 8.150 nan 0.000 0.497 330 R N 1.162 121.660 120.500 -0.003 0.000 2.358 330 R HA 0.571 4.910 4.340 -0.001 0.000 0.309 330 R C -0.411 175.886 176.300 -0.004 0.000 1.026 330 R CA -0.460 55.638 56.100 -0.003 0.000 0.909 330 R CB -0.388 29.910 30.300 -0.003 0.000 1.153 330 R HN 0.727 nan 8.270 nan 0.000 0.515 331 I N 2.420 122.988 120.570 -0.004 0.000 2.906 331 I HA 0.001 4.170 4.170 -0.001 0.000 0.301 331 I C 0.171 176.286 176.117 -0.004 0.000 1.221 331 I CA 0.491 61.789 61.300 -0.004 0.000 1.435 331 I CB 0.427 38.425 38.000 -0.003 0.000 1.345 331 I HN 0.301 nan 8.210 nan 0.000 0.558 332 V N 5.736 125.646 119.914 -0.006 0.000 3.113 332 V HA 0.313 4.432 4.120 -0.001 0.000 0.316 332 V C 0.419 176.509 176.094 -0.006 0.000 1.125 332 V CA -0.278 62.018 62.300 -0.006 0.000 1.026 332 V CB 2.114 33.933 31.823 -0.008 0.000 1.080 332 V HN 0.870 nan 8.190 nan 0.000 0.444 333 S N 0.368 116.065 115.700 -0.005 0.000 2.559 333 S HA 0.259 4.729 4.470 -0.001 0.000 0.212 333 S C 0.640 175.237 174.600 -0.005 0.000 0.994 333 S CA 0.078 58.276 58.200 -0.003 0.000 0.903 333 S CB 0.114 63.314 63.200 0.001 0.000 0.861 333 S HN 0.595 nan 8.310 nan 0.000 0.601 334 R N 1.854 122.352 120.500 -0.004 0.000 2.202 334 R HA 0.248 4.587 4.340 -0.001 0.000 0.334 334 R C -2.280 174.010 176.300 -0.018 0.000 1.036 334 R CA -1.784 54.312 56.100 -0.007 0.000 0.878 334 R CB 0.592 30.894 30.300 0.003 0.000 1.067 334 R HN 0.188 nan 8.270 nan 0.000 0.457 335 P HA -0.258 nan 4.420 nan 0.000 0.217 335 P C 1.010 178.290 177.300 -0.034 0.000 1.148 335 P CA 1.336 64.412 63.100 -0.039 0.000 0.828 335 P CB 0.204 31.868 31.700 -0.061 0.000 0.783 336 E N 1.207 121.388 120.200 -0.032 0.000 2.097 336 E HA -0.257 4.093 4.350 -0.001 0.000 0.196 336 E C 1.589 178.180 176.600 -0.015 0.000 1.000 336 E CA 1.389 57.775 56.400 -0.023 0.000 0.804 336 E CB -1.064 28.628 29.700 -0.012 0.000 0.740 336 E HN 0.423 nan 8.360 nan 0.000 0.454 337 E N 1.202 121.396 120.200 -0.011 0.000 2.476 337 E HA 0.060 4.409 4.350 -0.001 0.000 0.191 337 E C 0.501 177.096 176.600 -0.009 0.000 1.064 337 E CA -0.299 56.096 56.400 -0.008 0.000 0.866 337 E CB -0.121 29.577 29.700 -0.004 0.000 0.952 337 E HN 0.265 nan 8.360 nan 0.000 0.492 338 L N 1.326 122.541 121.223 -0.013 0.000 2.483 338 L HA 0.254 4.593 4.340 -0.001 0.000 0.275 338 L C 0.754 177.618 176.870 -0.010 0.000 1.220 338 L CA 0.783 55.615 54.840 -0.013 0.000 0.833 338 L CB 0.579 42.628 42.059 -0.017 0.000 1.102 338 L HN 0.321 nan 8.230 nan 0.000 0.490 339 R N 1.383 121.878 120.500 -0.009 0.000 2.905 339 R HA 0.384 4.724 4.340 -0.001 0.000 0.260 339 R C 0.393 176.690 176.300 -0.007 0.000 1.086 339 R CA -0.045 56.051 56.100 -0.007 0.000 0.978 339 R CB 0.588 30.885 30.300 -0.005 0.000 1.215 339 R HN 0.699 nan 8.270 nan 0.000 0.480 340 E N 0.068 120.265 120.200 -0.005 0.000 2.046 340 E HA -0.126 4.224 4.350 -0.001 0.000 0.190 340 E C 0.986 177.584 176.600 -0.004 0.000 0.982 340 E CA 2.008 58.405 56.400 -0.005 0.000 0.800 340 E CB -0.066 29.632 29.700 -0.004 0.000 0.756 340 E HN 0.746 nan 8.360 nan 0.000 0.449 341 D N -0.252 120.146 120.400 -0.003 0.000 2.371 341 D HA -0.057 4.582 4.640 -0.001 0.000 0.234 341 D C 0.343 176.641 176.300 -0.003 0.000 1.049 341 D CA 0.425 54.423 54.000 -0.003 0.000 0.907 341 D CB -0.190 40.609 40.800 -0.002 0.000 0.891 341 D HN 0.188 nan 8.370 nan 0.000 0.531 342 D N -0.979 119.418 120.400 -0.004 0.000 2.277 342 D HA -0.033 4.606 4.640 -0.001 0.000 0.208 342 D C 0.277 176.574 176.300 -0.004 0.000 0.962 342 D CA 0.300 54.298 54.000 -0.004 0.000 0.865 342 D CB 0.290 41.087 40.800 -0.006 0.000 0.939 342 D HN 0.046 nan 8.370 nan 0.000 0.510 343 V N 1.659 121.570 119.914 -0.004 0.000 2.381 343 V HA 0.308 4.427 4.120 -0.001 0.000 0.257 343 V C 1.235 177.327 176.094 -0.003 0.000 1.057 343 V CA -0.549 61.749 62.300 -0.004 0.000 1.013 343 V CB 0.343 32.164 31.823 -0.004 0.000 1.069 343 V HN 0.069 nan 8.190 nan 0.000 0.484 344 G N 3.553 112.351 108.800 -0.003 0.000 2.340 344 G HA2 0.363 4.322 3.960 -0.001 0.000 0.245 344 G HA3 0.363 4.322 3.960 -0.001 0.000 0.245 344 G C 0.761 175.660 174.900 -0.002 0.000 1.294 344 G CA 0.447 45.546 45.100 -0.002 0.000 0.896 344 G HN 0.901 nan 8.290 nan 0.000 0.522 345 T N -1.087 113.466 114.554 -0.002 0.000 3.209 345 T HA 0.229 4.578 4.350 -0.001 0.000 0.295 345 T C 1.736 176.435 174.700 -0.001 0.000 0.977 345 T CA 0.675 62.774 62.100 -0.002 0.000 0.922 345 T CB 0.703 69.570 68.868 -0.001 0.000 1.152 345 T HN 0.588 nan 8.240 nan 0.000 0.527 346 G N 1.196 109.995 108.800 -0.001 0.000 2.650 346 G HA2 0.446 4.406 3.960 -0.001 0.000 0.214 346 G HA3 0.446 4.406 3.960 -0.001 0.000 0.214 346 G C 0.620 175.520 174.900 -0.000 0.000 1.136 346 G CA 0.191 45.291 45.100 0.000 0.000 0.789 346 G HN 0.840 nan 8.290 nan 0.000 0.536 347 A N -0.137 122.682 122.820 -0.002 0.000 2.290 347 A HA 0.636 4.956 4.320 -0.001 0.000 0.310 347 A C 1.204 178.783 177.584 -0.009 0.000 1.202 347 A CA 0.143 52.178 52.037 -0.003 0.000 0.837 347 A CB 1.405 20.404 19.000 -0.003 0.000 1.139 347 A HN 0.314 nan 8.150 nan 0.000 0.509 348 G N 1.030 109.823 108.800 -0.011 0.000 3.126 348 G HA2 0.424 4.384 3.960 -0.001 0.000 0.224 348 G HA3 0.424 4.384 3.960 -0.001 0.000 0.224 348 G C -0.046 174.830 174.900 -0.039 0.000 1.142 348 G CA 0.171 45.261 45.100 -0.017 0.000 0.759 348 G HN 0.673 nan 8.290 nan 0.000 0.550 349 L N 1.097 122.287 121.223 -0.055 0.000 2.676 349 L HA 0.398 4.737 4.340 -0.001 0.000 0.262 349 L C -2.142 174.659 176.870 -0.115 0.000 0.932 349 L CA -0.585 54.182 54.840 -0.122 0.000 0.932 349 L CB 1.829 43.814 42.059 -0.124 0.000 1.355 349 L HN -0.091 nan 8.230 nan 0.000 0.421 350 L N 5.153 126.278 121.223 -0.164 0.000 2.295 350 L HA 0.534 4.874 4.340 -0.001 0.000 0.281 350 L C -0.669 176.111 176.870 -0.150 0.000 1.018 350 L CA 0.050 54.835 54.840 -0.091 0.000 0.841 350 L CB 1.451 43.479 42.059 -0.052 0.000 1.218 350 L HN 0.902 nan 8.230 nan 0.000 0.424 351 E N 5.581 125.758 120.200 -0.039 0.000 2.218 351 E HA 0.405 4.754 4.350 -0.001 0.000 0.263 351 E C -1.216 175.520 176.600 0.226 0.000 0.879 351 E CA -0.608 55.803 56.400 0.018 0.000 0.762 351 E CB 1.602 31.289 29.700 -0.022 0.000 1.166 351 E HN 0.664 nan 8.360 nan 0.000 0.415 352 I N 6.261 126.970 120.570 0.231 0.000 2.310 352 I HA 0.218 4.387 4.170 -0.001 0.000 0.287 352 I C -0.026 176.282 176.117 0.320 0.000 1.073 352 I CA -0.504 60.973 61.300 0.294 0.000 1.216 352 I CB 0.369 38.519 38.000 0.249 0.000 1.415 352 I HN 0.386 nan 8.210 nan 0.000 0.480 353 K N 5.650 126.239 120.400 0.316 0.000 2.238 353 K HA 0.584 4.903 4.320 -0.001 0.000 0.239 353 K C -0.756 175.812 176.600 -0.054 0.000 0.987 353 K CA -1.106 55.267 56.287 0.143 0.000 0.857 353 K CB 2.233 34.807 32.500 0.122 0.000 1.154 353 K HN 0.202 nan 8.250 nan 0.000 0.439 354 K N 2.413 122.596 120.400 -0.362 0.000 2.183 354 K HA 0.340 4.660 4.320 -0.001 0.000 0.274 354 K C -1.204 175.318 176.600 -0.130 0.000 1.009 354 K CA -0.602 55.334 56.287 -0.584 0.000 0.888 354 K CB 0.738 32.610 32.500 -1.047 0.000 1.078 354 K HN 0.654 nan 8.250 nan 0.000 0.459 355 I N 4.271 124.876 120.570 0.058 0.000 2.466 355 I HA 0.290 4.460 4.170 -0.001 0.000 0.289 355 I C 0.665 176.871 176.117 0.149 0.000 1.026 355 I CA -0.420 60.965 61.300 0.142 0.000 1.078 355 I CB 1.644 39.785 38.000 0.235 0.000 1.249 355 I HN 1.066 nan 8.210 nan 0.000 0.429 356 G N 5.699 114.546 108.800 0.079 0.000 2.574 356 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.286 356 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.286 356 G C 0.355 175.289 174.900 0.057 0.000 1.212 356 G CA 0.392 45.536 45.100 0.075 0.000 0.979 356 G HN 0.641 nan 8.290 nan 0.000 0.557 357 D N 1.420 121.859 120.400 0.065 0.000 2.349 357 D HA 0.209 4.849 4.640 -0.001 0.000 0.215 357 D C 1.039 177.371 176.300 0.053 0.000 1.016 357 D CA 0.889 54.922 54.000 0.054 0.000 0.870 357 D CB 0.519 41.347 40.800 0.047 0.000 0.917 357 D HN 0.385 nan 8.370 nan 0.000 0.524 358 E N -0.822 119.397 120.200 0.033 0.000 2.249 358 E HA 0.319 4.668 4.350 -0.001 0.000 0.263 358 E C -1.163 175.340 176.600 -0.160 0.000 0.950 358 E CA -0.629 55.726 56.400 -0.075 0.000 0.827 358 E CB 1.394 30.945 29.700 -0.249 0.000 1.220 358 E HN -0.149 nan 8.360 nan 0.000 0.411 359 Y N 0.731 120.822 120.300 -0.349 0.000 2.387 359 Y HA 0.509 5.058 4.550 -0.001 0.000 0.330 359 Y C -0.730 174.838 175.900 -0.554 0.000 1.133 359 Y CA -0.200 57.755 58.100 -0.241 0.000 1.152 359 Y CB 0.866 39.249 38.460 -0.129 0.000 1.215 359 Y HN 0.373 nan 8.280 nan 0.000 0.466 360 F N 0.284 120.291 119.950 0.094 0.000 2.565 360 F HA 0.432 4.959 4.527 -0.001 0.000 0.313 360 F C -0.193 175.594 175.800 -0.021 0.000 1.091 360 F CA -0.953 57.027 58.000 -0.035 0.000 0.915 360 F CB 2.115 41.023 39.000 -0.152 0.000 1.208 360 F HN 0.199 nan 8.300 nan 0.000 0.453 361 T N 3.489 118.069 114.554 0.044 0.000 2.795 361 T HA 0.526 4.876 4.350 -0.001 0.000 0.282 361 T C -1.034 173.585 174.700 -0.135 0.000 0.980 361 T CA -0.243 61.883 62.100 0.043 0.000 1.012 361 T CB 0.206 69.091 68.868 0.028 0.000 0.936 361 T HN 0.198 nan 8.240 nan 0.000 0.457 362 F N 2.906 122.898 119.950 0.070 0.000 2.427 362 F HA 0.540 5.067 4.527 -0.001 0.000 0.348 362 F C 0.146 175.945 175.800 -0.003 0.000 1.125 362 F CA -0.963 57.056 58.000 0.032 0.000 0.989 362 F CB 1.056 40.068 39.000 0.020 0.000 1.165 362 F HN 0.348 nan 8.300 nan 0.000 0.442 363 I N 3.908 124.561 120.570 0.137 0.000 2.354 363 I HA 0.390 4.559 4.170 -0.001 0.000 0.286 363 I C -0.102 176.061 176.117 0.076 0.000 1.007 363 I CA -0.193 61.150 61.300 0.071 0.000 1.167 363 I CB 1.239 39.257 38.000 0.031 0.000 1.320 363 I HN 0.665 nan 8.210 nan 0.000 0.458 364 T N 0.513 115.101 114.554 0.056 0.000 2.831 364 T HA 0.370 4.719 4.350 -0.001 0.000 0.287 364 T C -0.148 174.560 174.700 0.013 0.000 1.070 364 T CA -0.670 61.456 62.100 0.043 0.000 1.010 364 T CB 1.960 70.857 68.868 0.049 0.000 1.264 364 T HN 0.697 nan 8.240 nan 0.000 0.532 365 D N 0.063 120.470 120.400 0.011 0.000 2.778 365 D HA -0.161 4.478 4.640 -0.001 0.000 0.246 365 D C -0.517 175.786 176.300 0.004 0.000 1.107 365 D CA 0.076 54.078 54.000 0.004 0.000 0.732 365 D CB -1.415 39.383 40.800 -0.003 0.000 1.055 365 D HN 0.801 nan 8.370 nan 0.000 0.429 366 c N 0.792 119.396 118.600 0.007 0.000 2.632 366 c HA 0.475 5.045 4.570 -0.001 0.000 0.415 366 c C 2.123 176.215 174.090 0.004 0.000 1.332 366 c CA 0.179 56.511 56.329 0.006 0.000 1.874 366 c CB 0.572 43.087 42.510 0.008 0.000 2.596 366 c HN 0.654 nan 8.230 nan 0.000 0.590 367 K N 1.382 121.784 120.400 0.003 0.000 2.147 367 K HA -0.124 4.195 4.320 -0.001 0.000 0.205 367 K C 0.588 177.189 176.600 0.003 0.000 1.049 367 K CA 2.085 58.373 56.287 0.003 0.000 0.936 367 K CB -0.192 32.309 32.500 0.002 0.000 0.722 367 K HN 0.874 nan 8.250 nan 0.000 0.446 368 D N -0.914 119.488 120.400 0.003 0.000 2.472 368 D HA 0.308 4.947 4.640 -0.001 0.000 0.234 368 D C -2.295 174.007 176.300 0.004 0.000 1.088 368 D CA -2.655 51.347 54.000 0.003 0.000 0.882 368 D CB 1.748 42.550 40.800 0.002 0.000 1.037 368 D HN -0.072 nan 8.370 nan 0.000 0.520 369 P HA -0.150 nan 4.420 nan 0.000 0.222 369 P C 1.051 178.354 177.300 0.004 0.000 1.142 369 P CA 1.530 64.632 63.100 0.004 0.000 0.788 369 P CB 0.240 31.942 31.700 0.004 0.000 0.767 370 K N -0.476 119.926 120.400 0.003 0.000 2.137 370 K HA 0.245 4.565 4.320 -0.001 0.000 0.202 370 K C 2.049 178.651 176.600 0.003 0.000 1.052 370 K CA 1.151 57.440 56.287 0.003 0.000 0.961 370 K CB -1.488 31.014 32.500 0.002 0.000 0.741 370 K HN 0.160 nan 8.250 nan 0.000 0.452 371 A N -0.430 122.392 122.820 0.004 0.000 2.248 371 A HA 0.244 4.563 4.320 -0.001 0.000 0.210 371 A C 0.676 178.264 177.584 0.005 0.000 1.174 371 A CA 0.748 52.787 52.037 0.004 0.000 0.750 371 A CB -0.824 18.178 19.000 0.003 0.000 0.780 371 A HN 0.538 nan 8.150 nan 0.000 0.478 372 c N -0.836 117.768 118.600 0.007 0.000 2.609 372 c HA 0.629 5.198 4.570 -0.001 0.000 0.313 372 c C 0.655 174.751 174.090 0.009 0.000 1.175 372 c CA -0.361 55.974 56.329 0.009 0.000 1.434 372 c CB 1.326 43.844 42.510 0.013 0.000 2.005 372 c HN 0.574 nan 8.230 nan 0.000 0.471 373 T N 0.355 114.914 114.554 0.009 0.000 2.881 373 T HA 0.715 5.064 4.350 -0.001 0.000 0.278 373 T C -0.161 174.547 174.700 0.012 0.000 0.982 373 T CA -0.433 61.672 62.100 0.008 0.000 0.989 373 T CB 0.459 69.330 68.868 0.005 0.000 1.058 373 T HN 0.495 nan 8.240 nan 0.000 0.529 374 I N 1.882 122.458 120.570 0.010 0.000 2.638 374 I HA 0.200 4.370 4.170 -0.001 0.000 0.286 374 I C 1.086 177.212 176.117 0.015 0.000 1.088 374 I CA -0.662 60.646 61.300 0.012 0.000 1.397 374 I CB 0.568 38.572 38.000 0.007 0.000 1.414 374 I HN 0.610 nan 8.210 nan 0.000 0.566 375 L N 4.265 125.502 121.223 0.025 0.000 2.296 375 L HA 0.340 4.680 4.340 -0.001 0.000 0.193 375 L C 0.706 177.584 176.870 0.014 0.000 1.123 375 L CA 0.659 55.517 54.840 0.029 0.000 0.805 375 L CB 0.106 42.209 42.059 0.073 0.000 1.004 375 L HN 0.508 nan 8.230 nan 0.000 0.478 376 L N -1.961 119.270 121.223 0.013 0.000 2.542 376 L HA 0.363 4.702 4.340 -0.001 0.000 0.239 376 L C -0.300 176.568 176.870 -0.003 0.000 1.256 376 L CA -1.014 53.827 54.840 0.001 0.000 1.282 376 L CB 1.313 43.370 42.059 -0.004 0.000 1.667 376 L HN -0.053 nan 8.230 nan 0.000 0.484 377 R N 0.000 120.495 120.500 -0.008 0.000 2.786 377 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 377 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 377 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 377 R HN 0.000 nan 8.270 nan 0.000 0.535