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 1zkk_1_C DATA FIRST_RESID 193 DATA SEQUENCE KSKAELQSEE RKRIDELIES GKEEGMKIDL IDGKGRGVIA TKQFSRGDFV DATA SEQUENCE VEYHGDLIEI TDAKKREALY AQDPSTGCYM YYFQYLSKTY CVDATRETNR DATA SEQUENCE LGRLINHSKC GNCQTKLHDI DGVPHLILIA SRDIAAGEEL LYDYGDRSKA DATA SEQUENCE SIEAHPWLKH 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 193 K HA 0.000 nan 4.320 nan 0.000 0.191 193 K C 0.000 176.602 176.600 0.004 0.000 0.988 193 K CA 0.000 56.289 56.287 0.003 0.000 0.838 193 K CB 0.000 32.502 32.500 0.003 0.000 1.064 194 S N 0.417 116.119 115.700 0.004 0.000 2.624 194 S HA 0.170 4.641 4.470 0.002 0.000 0.263 194 S C 1.094 175.698 174.600 0.006 0.000 1.287 194 S CA -0.395 57.808 58.200 0.005 0.000 0.990 194 S CB 1.557 64.760 63.200 0.005 0.000 0.950 194 S HN 0.788 nan 8.310 nan 0.000 0.561 195 K N 0.467 120.872 120.400 0.008 0.000 2.057 195 K HA -0.115 4.206 4.320 0.002 0.000 0.207 195 K C 2.214 178.820 176.600 0.010 0.000 1.049 195 K CA 1.297 57.589 56.287 0.009 0.000 0.931 195 K CB -0.904 31.602 32.500 0.010 0.000 0.714 195 K HN 0.756 nan 8.250 nan 0.000 0.440 196 A N 1.341 124.166 122.820 0.008 0.000 1.902 196 A HA -0.207 4.115 4.320 0.002 0.000 0.217 196 A C 1.857 179.446 177.584 0.008 0.000 1.181 196 A CA 1.781 53.823 52.037 0.008 0.000 0.623 196 A CB -0.482 18.522 19.000 0.007 0.000 0.818 196 A HN 0.486 nan 8.150 nan 0.000 0.443 197 E N -0.281 119.923 120.200 0.006 0.000 2.051 197 E HA -0.154 4.197 4.350 0.002 0.000 0.192 197 E C 1.971 178.574 176.600 0.006 0.000 0.991 197 E CA 1.258 57.660 56.400 0.005 0.000 0.799 197 E CB -0.305 29.397 29.700 0.003 0.000 0.748 197 E HN 0.614 nan 8.360 nan 0.000 0.449 198 L N 0.881 122.109 121.223 0.007 0.000 2.046 198 L HA -0.258 4.083 4.340 0.002 0.000 0.208 198 L C 2.613 179.491 176.870 0.013 0.000 1.077 198 L CA 1.373 56.219 54.840 0.009 0.000 0.747 198 L CB -0.346 41.720 42.059 0.010 0.000 0.896 198 L HN 0.153 nan 8.230 nan 0.000 0.432 199 Q N -0.481 119.328 119.800 0.015 0.000 2.050 199 Q HA -0.197 4.145 4.340 0.002 0.000 0.202 199 Q C 2.489 178.501 176.000 0.021 0.000 0.980 199 Q CA 2.040 57.855 55.803 0.020 0.000 0.840 199 Q CB -0.152 28.597 28.738 0.019 0.000 0.898 199 Q HN 0.648 nan 8.270 nan 0.000 0.424 200 S N 0.508 116.217 115.700 0.014 0.000 2.383 200 S HA -0.161 4.310 4.470 0.002 0.000 0.227 200 S C 1.658 176.263 174.600 0.009 0.000 1.026 200 S CA 1.082 59.289 58.200 0.012 0.000 0.981 200 S CB -0.241 62.963 63.200 0.007 0.000 0.818 200 S HN 0.320 nan 8.310 nan 0.000 0.472 201 E N 1.201 121.404 120.200 0.005 0.000 2.077 201 E HA -0.173 4.178 4.350 0.002 0.000 0.193 201 E C 2.152 178.750 176.600 -0.003 0.000 0.989 201 E CA 1.332 57.730 56.400 -0.002 0.000 0.800 201 E CB -0.185 29.513 29.700 -0.004 0.000 0.746 201 E HN 0.666 nan 8.360 nan 0.000 0.452 202 E N 1.507 121.711 120.200 0.007 0.000 2.051 202 E HA -0.227 4.125 4.350 0.002 0.000 0.192 202 E C 2.032 178.645 176.600 0.021 0.000 0.991 202 E CA 1.496 57.903 56.400 0.011 0.000 0.799 202 E CB -0.082 29.634 29.700 0.026 0.000 0.748 202 E HN 0.108 nan 8.360 nan 0.000 0.449 203 R N 0.425 120.954 120.500 0.048 0.000 2.083 203 R HA -0.170 4.171 4.340 0.002 0.000 0.237 203 R C 2.187 178.517 176.300 0.050 0.000 1.137 203 R CA 1.947 58.104 56.100 0.094 0.000 0.951 203 R CB -0.166 30.178 30.300 0.072 0.000 0.851 203 R HN 0.079 nan 8.270 nan 0.000 0.434 204 K N -0.073 120.333 120.400 0.009 0.000 2.057 204 K HA -0.126 4.195 4.320 0.002 0.000 0.207 204 K C 2.369 178.931 176.600 -0.063 0.000 1.049 204 K CA 1.554 57.829 56.287 -0.020 0.000 0.931 204 K CB -0.102 32.386 32.500 -0.020 0.000 0.714 204 K HN 0.244 nan 8.250 nan 0.000 0.440 205 R N 0.482 120.939 120.500 -0.072 0.000 2.073 205 R HA -0.082 4.259 4.340 0.002 0.000 0.234 205 R C 2.283 178.455 176.300 -0.215 0.000 1.134 205 R CA 1.148 57.176 56.100 -0.121 0.000 0.952 205 R CB -0.243 30.000 30.300 -0.095 0.000 0.850 205 R HN 0.147 nan 8.270 nan 0.000 0.433 206 I N 1.320 121.757 120.570 -0.221 0.000 2.252 206 I HA -0.222 3.949 4.170 0.002 0.000 0.245 206 I C 1.591 177.453 176.117 -0.425 0.000 1.102 206 I CA 1.431 62.484 61.300 -0.411 0.000 1.385 206 I CB -1.168 36.544 38.000 -0.479 0.000 1.064 206 I HN 0.098 nan 8.210 nan 0.000 0.414 207 D N 1.059 121.337 120.400 -0.203 0.000 2.133 207 D HA -0.209 4.432 4.640 0.002 0.000 0.195 207 D C 2.157 178.344 176.300 -0.189 0.000 0.997 207 D CA 1.354 55.279 54.000 -0.125 0.000 0.840 207 D CB -0.134 40.656 40.800 -0.017 0.000 0.947 207 D HN 0.452 nan 8.370 nan 0.000 0.452 208 E N -0.283 119.805 120.200 -0.187 0.000 2.152 208 E HA -0.021 4.330 4.350 0.002 0.000 0.192 208 E C 2.309 178.767 176.600 -0.236 0.000 0.983 208 E CA 0.121 56.417 56.400 -0.172 0.000 0.818 208 E CB 0.021 29.644 29.700 -0.129 0.000 0.758 208 E HN 0.225 nan 8.360 nan 0.000 0.467 209 L N 0.638 121.633 121.223 -0.381 0.000 2.046 209 L HA -0.197 4.144 4.340 0.002 0.000 0.208 209 L C 2.307 178.919 176.870 -0.430 0.000 1.077 209 L CA 1.009 55.523 54.840 -0.544 0.000 0.747 209 L CB -0.252 41.127 42.059 -1.133 0.000 0.896 209 L HN 0.175 nan 8.230 nan 0.000 0.432 210 I N -0.454 119.877 120.570 -0.397 0.000 2.142 210 I HA -0.288 3.883 4.170 0.002 0.000 0.240 210 I C 2.416 178.452 176.117 -0.135 0.000 1.078 210 I CA 1.476 62.654 61.300 -0.202 0.000 1.343 210 I CB -0.242 37.581 38.000 -0.295 0.000 1.046 210 I HN 0.252 nan 8.210 nan 0.000 0.405 211 E N 0.406 120.516 120.200 -0.150 0.000 2.106 211 E HA -0.176 4.176 4.350 0.002 0.000 0.192 211 E C 2.268 178.826 176.600 -0.070 0.000 0.984 211 E CA 1.596 57.943 56.400 -0.088 0.000 0.806 211 E CB -0.050 29.603 29.700 -0.079 0.000 0.750 211 E HN 0.531 nan 8.360 nan 0.000 0.458 212 S N -0.339 115.306 115.700 -0.090 0.000 2.406 212 S HA 0.001 4.473 4.470 0.002 0.000 0.228 212 S C 1.825 176.384 174.600 -0.068 0.000 1.020 212 S CA 0.548 58.704 58.200 -0.074 0.000 0.965 212 S CB -0.225 62.926 63.200 -0.081 0.000 0.798 212 S HN 0.349 nan 8.310 nan 0.000 0.488 213 G N 1.833 110.592 108.800 -0.068 0.000 2.249 213 G HA2 -0.314 3.647 3.960 0.002 0.000 0.273 213 G HA3 -0.314 3.647 3.960 0.002 0.000 0.273 213 G C 0.610 175.485 174.900 -0.041 0.000 1.036 213 G CA 0.723 45.786 45.100 -0.061 0.000 0.824 213 G HN 0.585 nan 8.290 nan 0.000 0.504 214 K N 0.031 120.420 120.400 -0.019 0.000 2.155 214 K HA 0.044 4.365 4.320 0.002 0.000 0.203 214 K C 1.183 177.797 176.600 0.024 0.000 1.052 214 K CA 0.751 57.034 56.287 -0.006 0.000 0.948 214 K CB -0.084 32.411 32.500 -0.008 0.000 0.728 214 K HN 0.645 nan 8.250 nan 0.000 0.448 215 E N 1.288 121.530 120.200 0.070 0.000 2.252 215 E HA -0.203 4.149 4.350 0.002 0.000 0.218 215 E C -1.049 175.611 176.600 0.099 0.000 1.253 215 E CA 0.384 56.841 56.400 0.096 0.000 0.705 215 E CB -1.539 28.186 29.700 0.041 0.000 1.172 215 E HN 0.459 nan 8.360 nan 0.000 0.369 216 E N -0.410 119.861 120.200 0.119 0.000 2.373 216 E HA 0.333 4.684 4.350 0.002 0.000 0.263 216 E C 1.212 177.908 176.600 0.159 0.000 1.073 216 E CA 0.376 56.834 56.400 0.096 0.000 0.894 216 E CB 0.898 30.629 29.700 0.053 0.000 1.008 216 E HN 0.427 nan 8.360 nan 0.000 0.420 217 G N 1.572 110.435 108.800 0.106 0.000 2.136 217 G HA2 -0.274 3.687 3.960 0.002 0.000 0.242 217 G HA3 -0.274 3.687 3.960 0.002 0.000 0.242 217 G C -0.093 174.959 174.900 0.253 0.000 0.989 217 G CA 0.157 45.333 45.100 0.127 0.000 0.682 217 G HN 0.336 nan 8.290 nan 0.000 0.522 218 M N -0.683 119.017 119.600 0.167 0.000 2.484 218 M HA 0.597 5.078 4.480 0.002 0.000 0.289 218 M C -0.371 175.972 176.300 0.072 0.000 1.206 218 M CA -0.853 54.524 55.300 0.128 0.000 0.892 218 M CB 2.719 35.379 32.600 0.101 0.000 1.712 218 M HN 0.317 nan 8.290 nan 0.000 0.462 219 K N 1.483 121.917 120.400 0.056 0.000 2.502 219 K HA 0.706 5.027 4.320 0.002 0.000 0.257 219 K C -1.580 175.037 176.600 0.028 0.000 0.938 219 K CA -0.805 55.503 56.287 0.035 0.000 0.819 219 K CB 1.856 34.374 32.500 0.030 0.000 1.333 219 K HN 0.648 nan 8.250 nan 0.000 0.434 220 I N 1.808 122.389 120.570 0.020 0.000 2.634 220 I HA 0.155 4.326 4.170 0.002 0.000 0.284 220 I C -0.321 175.804 176.117 0.013 0.000 1.124 220 I CA 0.201 61.511 61.300 0.017 0.000 1.417 220 I CB 0.757 38.764 38.000 0.012 0.000 1.396 220 I HN 0.712 nan 8.210 nan 0.000 0.571 221 D N 4.820 125.226 120.400 0.011 0.000 2.596 221 D HA 0.443 5.084 4.640 0.002 0.000 0.234 221 D C -1.007 175.294 176.300 0.001 0.000 1.181 221 D CA -0.526 53.477 54.000 0.006 0.000 0.856 221 D CB 1.718 42.522 40.800 0.006 0.000 1.498 221 D HN 0.238 nan 8.370 nan 0.000 0.446 222 L N 2.204 123.425 121.223 -0.002 0.000 2.360 222 L HA 0.372 4.713 4.340 0.002 0.000 0.276 222 L C -0.210 176.651 176.870 -0.015 0.000 1.121 222 L CA -0.437 54.399 54.840 -0.008 0.000 0.845 222 L CB 0.516 42.571 42.059 -0.006 0.000 1.143 222 L HN 0.290 nan 8.230 nan 0.000 0.452 223 I N 2.367 122.922 120.570 -0.026 0.000 2.406 223 I HA 0.167 4.338 4.170 0.002 0.000 0.290 223 I C -0.048 176.043 176.117 -0.045 0.000 0.999 223 I CA -0.618 60.661 61.300 -0.036 0.000 1.124 223 I CB 1.532 39.502 38.000 -0.050 0.000 1.289 223 I HN 0.491 nan 8.210 nan 0.000 0.441 224 D N 4.729 125.107 120.400 -0.037 0.000 2.502 224 D HA 0.246 4.888 4.640 0.002 0.000 0.249 224 D C 1.313 177.585 176.300 -0.048 0.000 1.188 224 D CA 1.781 55.761 54.000 -0.034 0.000 0.890 224 D CB 0.534 41.320 40.800 -0.025 0.000 1.140 224 D HN 0.900 nan 8.370 nan 0.000 0.505 225 G N 3.873 112.644 108.800 -0.047 0.000 2.179 225 G HA2 -0.335 3.627 3.960 0.002 0.000 0.260 225 G HA3 -0.335 3.627 3.960 0.002 0.000 0.260 225 G C 0.982 175.810 174.900 -0.119 0.000 0.977 225 G CA 0.632 45.697 45.100 -0.058 0.000 0.641 225 G HN 0.581 nan 8.290 nan 0.000 0.533 226 K N -0.088 120.230 120.400 -0.136 0.000 2.438 226 K HA 0.467 4.789 4.320 0.002 0.000 0.206 226 K C 1.561 178.065 176.600 -0.161 0.000 1.081 226 K CA 0.421 56.576 56.287 -0.220 0.000 1.053 226 K CB 1.330 33.694 32.500 -0.226 0.000 0.908 226 K HN 1.330 nan 8.250 nan 0.000 0.556 227 G N 2.495 111.241 108.800 -0.090 0.000 2.498 227 G HA2 -0.309 3.652 3.960 0.002 0.000 0.251 227 G HA3 -0.309 3.652 3.960 0.002 0.000 0.251 227 G C -0.687 174.195 174.900 -0.031 0.000 1.170 227 G CA -0.454 44.618 45.100 -0.046 0.000 0.944 227 G HN 0.237 nan 8.290 nan 0.000 0.567 228 R N 0.513 121.009 120.500 -0.006 0.000 2.560 228 R HA 0.573 4.915 4.340 0.002 0.000 0.270 228 R C 0.720 177.021 176.300 0.002 0.000 1.074 228 R CA 0.363 56.467 56.100 0.006 0.000 1.140 228 R CB 1.001 31.318 30.300 0.028 0.000 1.073 228 R HN 1.166 nan 8.270 nan 0.000 0.527 229 G N -0.235 108.569 108.800 0.006 0.000 2.749 229 G HA2 0.519 4.480 3.960 0.002 0.000 0.300 229 G HA3 0.519 4.480 3.960 0.002 0.000 0.300 229 G C -1.639 173.275 174.900 0.023 0.000 1.352 229 G CA -0.514 44.593 45.100 0.012 0.000 0.789 229 G HN 0.347 nan 8.290 nan 0.000 0.509 230 V N 0.288 120.219 119.914 0.028 0.000 2.531 230 V HA 0.549 4.670 4.120 0.002 0.000 0.301 230 V C -0.878 175.230 176.094 0.022 0.000 1.034 230 V CA -0.505 61.812 62.300 0.029 0.000 0.865 230 V CB 1.377 33.221 31.823 0.036 0.000 0.995 230 V HN 0.560 nan 8.190 nan 0.000 0.424 231 I N 3.300 123.888 120.570 0.029 0.000 2.493 231 I HA 0.704 4.875 4.170 0.002 0.000 0.298 231 I C 0.704 176.864 176.117 0.070 0.000 0.998 231 I CA -0.265 61.058 61.300 0.037 0.000 1.137 231 I CB 1.841 39.860 38.000 0.031 0.000 1.310 231 I HN 0.730 nan 8.210 nan 0.000 0.445 232 A N 2.857 125.736 122.820 0.099 0.000 2.477 232 A HA 0.429 4.750 4.320 0.002 0.000 0.246 232 A C 0.923 178.599 177.584 0.152 0.000 1.078 232 A CA 0.358 52.522 52.037 0.211 0.000 0.770 232 A CB -0.149 19.024 19.000 0.289 0.000 1.011 232 A HN 0.889 nan 8.150 nan 0.000 0.494 233 T N -1.282 113.361 114.554 0.149 0.000 3.054 233 T HA 0.311 4.663 4.350 0.002 0.000 0.255 233 T C 0.270 174.983 174.700 0.022 0.000 1.035 233 T CA 0.257 62.398 62.100 0.068 0.000 0.941 233 T CB -0.531 68.366 68.868 0.049 0.000 1.026 233 T HN 0.876 nan 8.240 nan 0.000 0.533 234 K N -0.009 120.392 120.400 0.002 0.000 2.495 234 K HA 0.481 4.802 4.320 0.002 0.000 0.268 234 K C -1.087 175.436 176.600 -0.128 0.000 1.008 234 K CA -1.116 55.101 56.287 -0.117 0.000 0.882 234 K CB 1.367 33.717 32.500 -0.251 0.000 1.443 234 K HN -0.000 nan 8.250 nan 0.000 0.447 235 Q N 0.938 120.652 119.800 -0.144 0.000 2.332 235 Q HA 0.183 4.524 4.340 0.002 0.000 0.263 235 Q C -1.471 174.386 176.000 -0.239 0.000 0.979 235 Q CA -0.089 55.667 55.803 -0.078 0.000 0.885 235 Q CB 0.377 29.087 28.738 -0.047 0.000 1.218 235 Q HN 0.465 nan 8.270 nan 0.000 0.405 236 F N 1.147 121.104 119.950 0.011 0.000 2.482 236 F HA 0.334 4.863 4.527 0.002 0.000 0.331 236 F C 0.236 176.044 175.800 0.013 0.000 1.115 236 F CA -0.696 57.313 58.000 0.014 0.000 0.955 236 F CB 2.132 41.138 39.000 0.010 0.000 1.136 236 F HN 0.383 nan 8.300 nan 0.000 0.452 237 S N 1.963 117.765 115.700 0.170 0.000 2.616 237 S HA 0.363 4.834 4.470 0.002 0.000 0.277 237 S C -0.044 174.624 174.600 0.113 0.000 1.234 237 S CA -0.864 57.401 58.200 0.110 0.000 1.028 237 S CB 1.085 64.324 63.200 0.064 0.000 0.988 237 S HN 0.597 nan 8.310 nan 0.000 0.522 238 R N 0.560 121.107 120.500 0.078 0.000 2.494 238 R HA 0.184 4.526 4.340 0.002 0.000 0.291 238 R C 1.243 177.581 176.300 0.063 0.000 0.953 238 R CA 1.429 57.566 56.100 0.061 0.000 1.098 238 R CB -0.588 29.739 30.300 0.045 0.000 0.911 238 R HN 1.019 nan 8.270 nan 0.000 0.407 239 G N 3.044 111.879 108.800 0.058 0.000 2.213 239 G HA2 -0.234 3.728 3.960 0.002 0.000 0.236 239 G HA3 -0.234 3.728 3.960 0.002 0.000 0.236 239 G C -0.377 174.572 174.900 0.082 0.000 0.991 239 G CA 0.169 45.304 45.100 0.059 0.000 0.629 239 G HN 0.674 nan 8.290 nan 0.000 0.517 240 D N 0.154 120.624 120.400 0.117 0.000 2.382 240 D HA 0.424 5.065 4.640 0.002 0.000 0.245 240 D C 0.547 176.959 176.300 0.188 0.000 1.120 240 D CA -0.411 53.697 54.000 0.180 0.000 0.890 240 D CB 0.423 41.383 40.800 0.267 0.000 1.201 240 D HN 0.183 nan 8.370 nan 0.000 0.433 241 F N 2.279 122.267 119.950 0.063 0.000 2.608 241 F HA -0.036 4.492 4.527 0.002 0.000 0.380 241 F C 0.823 176.675 175.800 0.086 0.000 1.083 241 F CA 0.168 58.184 58.000 0.027 0.000 1.266 241 F CB 0.480 39.474 39.000 -0.009 0.000 1.076 241 F HN 0.090 nan 8.300 nan 0.000 0.574 242 V N 5.732 125.275 119.914 -0.620 0.000 2.735 242 V HA 0.254 4.375 4.120 0.002 0.000 0.234 242 V C 0.004 175.710 176.094 -0.648 0.000 1.121 242 V CA 0.659 62.632 62.300 -0.546 0.000 1.160 242 V CB 0.579 32.013 31.823 -0.649 0.000 0.908 242 V HN 0.626 nan 8.190 nan 0.000 0.495 243 V N -0.489 118.847 119.914 -0.963 0.000 3.167 243 V HA 0.359 4.481 4.120 0.002 0.000 0.293 243 V C -1.408 174.410 176.094 -0.459 0.000 1.379 243 V CA -0.761 61.212 62.300 -0.545 0.000 1.019 243 V CB 2.191 33.890 31.823 -0.207 0.000 1.115 243 V HN 0.551 nan 8.190 nan 0.000 0.442 244 E N 2.640 122.794 120.200 -0.077 0.000 2.366 244 E HA 0.194 4.545 4.350 0.002 0.000 0.266 244 E C -1.344 175.259 176.600 0.006 0.000 1.051 244 E CA -0.412 56.000 56.400 0.020 0.000 0.884 244 E CB 0.829 30.639 29.700 0.183 0.000 1.006 244 E HN 0.657 nan 8.360 nan 0.000 0.417 245 Y N 5.275 125.512 120.300 -0.105 0.000 2.616 245 Y HA 0.043 4.595 4.550 0.003 0.000 0.350 245 Y C -0.534 175.368 175.900 0.002 0.000 1.119 245 Y CA -0.071 57.992 58.100 -0.061 0.000 1.467 245 Y CB -0.192 38.168 38.460 -0.166 0.000 1.287 245 Y HN 0.455 nan 8.280 nan 0.000 0.504 246 H N 4.153 123.075 119.070 -0.247 0.000 2.473 246 H HA 0.640 5.197 4.556 0.002 0.000 0.327 246 H C -0.051 175.187 175.328 -0.150 0.000 1.105 246 H CA 0.465 56.445 56.048 -0.113 0.000 1.280 246 H CB 1.377 31.096 29.762 -0.072 0.000 1.450 246 H HN 0.871 nan 8.280 nan 0.000 0.492 247 G N 3.503 112.118 108.800 -0.308 0.000 2.450 247 G HA2 0.000 3.962 3.960 0.002 0.000 0.273 247 G HA3 0.000 3.962 3.960 0.002 0.000 0.273 247 G C -1.484 173.321 174.900 -0.159 0.000 1.221 247 G CA -0.673 44.353 45.100 -0.124 0.000 0.900 247 G HN 0.500 nan 8.290 nan 0.000 0.483 248 D N 1.090 121.469 120.400 -0.036 0.000 2.347 248 D HA 0.413 5.054 4.640 0.002 0.000 0.235 248 D C -0.155 176.146 176.300 0.002 0.000 1.149 248 D CA -0.135 53.852 54.000 -0.021 0.000 0.850 248 D CB 1.904 42.718 40.800 0.023 0.000 1.061 248 D HN 0.304 nan 8.370 nan 0.000 0.487 249 L N 4.837 126.044 121.223 -0.027 0.000 2.361 249 L HA 0.318 4.659 4.340 0.002 0.000 0.278 249 L C -0.264 176.639 176.870 0.055 0.000 1.113 249 L CA 0.089 54.938 54.840 0.016 0.000 0.849 249 L CB -0.083 41.944 42.059 -0.054 0.000 1.155 249 L HN 0.332 nan 8.230 nan 0.000 0.452 250 I N 0.788 121.411 120.570 0.090 0.000 3.042 250 I HA 0.627 4.798 4.170 0.002 0.000 0.310 250 I C -0.646 175.533 176.117 0.104 0.000 1.117 250 I CA -0.971 60.377 61.300 0.082 0.000 1.003 250 I CB 2.062 40.086 38.000 0.039 0.000 1.228 250 I HN 0.500 nan 8.210 nan 0.000 0.443 251 E N 1.462 121.684 120.200 0.037 0.000 2.312 251 E HA 0.290 4.641 4.350 0.002 0.000 0.259 251 E C 0.725 177.269 176.600 -0.092 0.000 1.122 251 E CA -0.536 55.796 56.400 -0.113 0.000 0.922 251 E CB 2.487 32.092 29.700 -0.158 0.000 1.109 251 E HN 0.681 nan 8.360 nan 0.000 0.442 252 I N 1.076 121.561 120.570 -0.141 0.000 2.208 252 I HA -0.308 3.864 4.170 0.002 0.000 0.245 252 I C 2.245 178.368 176.117 0.009 0.000 1.097 252 I CA 2.045 63.333 61.300 -0.021 0.000 1.363 252 I CB -0.102 37.868 38.000 -0.050 0.000 1.051 252 I HN 0.712 nan 8.210 nan 0.000 0.413 253 T N -2.644 111.891 114.554 -0.031 0.000 2.777 253 T HA -0.218 4.134 4.350 0.002 0.000 0.266 253 T C 1.656 176.352 174.700 -0.007 0.000 1.040 253 T CA 1.518 63.607 62.100 -0.018 0.000 1.141 253 T CB -0.543 68.306 68.868 -0.031 0.000 0.868 253 T HN 0.374 nan 8.240 nan 0.000 0.444 254 D N 1.878 122.272 120.400 -0.010 0.000 2.117 254 D HA 0.063 4.705 4.640 0.002 0.000 0.197 254 D C 2.380 178.680 176.300 0.001 0.000 0.987 254 D CA 1.292 55.287 54.000 -0.009 0.000 0.829 254 D CB -0.611 40.185 40.800 -0.007 0.000 0.961 254 D HN 0.495 nan 8.370 nan 0.000 0.460 255 A N 0.581 123.420 122.820 0.031 0.000 1.908 255 A HA -0.238 4.083 4.320 0.002 0.000 0.218 255 A C 2.128 179.784 177.584 0.120 0.000 1.181 255 A CA 1.744 53.828 52.037 0.079 0.000 0.627 255 A CB -0.510 18.559 19.000 0.116 0.000 0.818 255 A HN 0.219 nan 8.150 nan 0.000 0.445 256 K N -0.284 120.179 120.400 0.104 0.000 2.097 256 K HA -0.135 4.186 4.320 0.002 0.000 0.206 256 K C 2.092 178.701 176.600 0.015 0.000 1.049 256 K CA 1.582 57.910 56.287 0.067 0.000 0.933 256 K CB -0.165 32.354 32.500 0.032 0.000 0.717 256 K HN 0.455 nan 8.250 nan 0.000 0.442 257 K N 0.561 120.953 120.400 -0.013 0.000 2.026 257 K HA -0.128 4.193 4.320 0.002 0.000 0.208 257 K C 2.201 178.734 176.600 -0.112 0.000 1.048 257 K CA 1.286 57.544 56.287 -0.049 0.000 0.929 257 K CB -0.084 32.387 32.500 -0.048 0.000 0.713 257 K HN 0.110 nan 8.250 nan 0.000 0.439 258 R N 0.869 121.275 120.500 -0.157 0.000 2.081 258 R HA -0.094 4.247 4.340 0.002 0.000 0.235 258 R C 2.203 178.244 176.300 -0.432 0.000 1.131 258 R CA 0.991 56.844 56.100 -0.413 0.000 0.960 258 R CB -0.136 29.932 30.300 -0.387 0.000 0.856 258 R HN 0.243 nan 8.270 nan 0.000 0.436 259 E N 0.766 120.924 120.200 -0.070 0.000 2.070 259 E HA -0.219 4.133 4.350 0.002 0.000 0.197 259 E C 2.008 178.640 176.600 0.054 0.000 1.004 259 E CA 1.615 58.076 56.400 0.100 0.000 0.805 259 E CB -0.178 29.605 29.700 0.138 0.000 0.744 259 E HN 0.352 nan 8.360 nan 0.000 0.451 260 A N 0.905 123.722 122.820 -0.004 0.000 1.930 260 A HA -0.105 4.217 4.320 0.002 0.000 0.217 260 A C 2.359 179.940 177.584 -0.006 0.000 1.175 260 A CA 0.895 52.934 52.037 0.003 0.000 0.627 260 A CB -0.538 18.456 19.000 -0.009 0.000 0.815 260 A HN 0.135 nan 8.150 nan 0.000 0.443 261 L N -1.985 119.192 121.223 -0.076 0.000 2.027 261 L HA -0.160 4.181 4.340 0.002 0.000 0.206 261 L C 2.525 179.417 176.870 0.037 0.000 1.074 261 L CA 1.145 55.944 54.840 -0.069 0.000 0.745 261 L CB -0.729 41.232 42.059 -0.164 0.000 0.898 261 L HN 0.393 nan 8.230 nan 0.000 0.433 262 Y N 0.254 120.589 120.300 0.058 0.000 2.224 262 Y HA -0.188 4.363 4.550 0.002 0.000 0.289 262 Y C 2.636 178.575 175.900 0.065 0.000 1.146 262 Y CA 0.575 58.716 58.100 0.069 0.000 1.182 262 Y CB -1.183 37.329 38.460 0.087 0.000 0.983 262 Y HN 0.128 nan 8.280 nan 0.000 0.524 263 A N -0.182 122.763 122.820 0.207 0.000 2.070 263 A HA -0.212 4.109 4.320 0.002 0.000 0.220 263 A C 2.118 179.764 177.584 0.103 0.000 1.159 263 A CA 1.287 53.406 52.037 0.137 0.000 0.656 263 A CB -0.605 18.455 19.000 0.099 0.000 0.800 263 A HN 0.540 nan 8.150 nan 0.000 0.453 264 Q N -0.853 119.005 119.800 0.097 0.000 2.226 264 Q HA -0.124 4.217 4.340 0.002 0.000 0.204 264 Q C -0.118 175.930 176.000 0.080 0.000 0.975 264 Q CA 1.033 56.880 55.803 0.074 0.000 0.866 264 Q CB 0.052 28.828 28.738 0.062 0.000 0.915 264 Q HN 0.590 nan 8.270 nan 0.000 0.440 265 D N -0.369 120.095 120.400 0.105 0.000 2.446 265 D HA 0.116 4.757 4.640 0.002 0.000 0.251 265 D C -2.005 174.352 176.300 0.096 0.000 1.137 265 D CA -2.345 51.712 54.000 0.095 0.000 0.890 265 D CB 1.345 42.208 40.800 0.105 0.000 1.071 265 D HN -0.135 nan 8.370 nan 0.000 0.528 266 P HA -0.131 nan 4.420 nan 0.000 0.223 266 P C 1.088 178.435 177.300 0.079 0.000 1.144 266 P CA 0.686 63.833 63.100 0.079 0.000 0.783 266 P CB 0.128 31.866 31.700 0.062 0.000 0.771 267 S N -2.227 113.516 115.700 0.072 0.000 2.562 267 S HA -0.028 4.444 4.470 0.002 0.000 0.221 267 S C 1.660 176.305 174.600 0.075 0.000 0.975 267 S CA 0.759 59.001 58.200 0.069 0.000 0.918 267 S CB -1.395 61.840 63.200 0.058 0.000 0.772 267 S HN 0.068 nan 8.310 nan 0.000 0.531 268 T N 1.746 116.345 114.554 0.074 0.000 2.652 268 T HA 0.325 4.676 4.350 0.002 0.000 0.267 268 T C 1.179 175.936 174.700 0.094 0.000 1.039 268 T CA 1.280 63.410 62.100 0.050 0.000 1.153 268 T CB -1.267 67.606 68.868 0.008 0.000 0.863 268 T HN 1.241 nan 8.240 nan 0.000 0.428 269 G N -0.677 108.167 108.800 0.073 0.000 2.690 269 G HA2 -0.114 3.848 3.960 0.002 0.000 0.686 269 G HA3 -0.114 3.848 3.960 0.002 0.000 0.686 269 G C -0.541 174.281 174.900 -0.129 0.000 1.277 269 G CA -0.772 44.335 45.100 0.012 0.000 0.799 269 G HN 0.588 nan 8.290 nan 0.000 0.613 270 C N 1.528 120.581 119.300 -0.410 0.000 2.258 270 C HA 0.643 5.104 4.460 0.002 0.000 0.321 270 C C 0.337 175.010 174.990 -0.529 0.000 1.168 270 C CA -0.377 58.451 59.018 -0.317 0.000 1.531 270 C CB -0.923 26.698 27.740 -0.198 0.000 2.095 270 C HN 0.617 nan 8.230 nan 0.000 0.449 271 Y N 0.559 120.857 120.300 -0.004 0.000 2.675 271 Y HA 0.357 4.909 4.550 0.002 0.000 0.248 271 Y C 0.754 176.747 175.900 0.154 0.000 1.161 271 Y CA -0.344 57.805 58.100 0.081 0.000 1.203 271 Y CB -0.093 38.396 38.460 0.048 0.000 1.262 271 Y HN 0.515 nan 8.280 nan 0.000 0.544 272 M N 0.657 120.360 119.600 0.170 0.000 2.188 272 M HA 0.258 4.739 4.480 0.002 0.000 0.357 272 M C -1.491 174.816 176.300 0.011 0.000 1.204 272 M CA -0.430 54.933 55.300 0.105 0.000 1.095 272 M CB 1.026 33.676 32.600 0.084 0.000 1.604 272 M HN 0.046 nan 8.290 nan 0.000 0.464 273 Y N 3.596 123.798 120.300 -0.164 0.000 2.363 273 Y HA 0.425 4.976 4.550 0.001 0.000 0.325 273 Y C -1.485 174.388 175.900 -0.044 0.000 0.984 273 Y CA -1.452 56.540 58.100 -0.180 0.000 1.248 273 Y CB 0.631 38.766 38.460 -0.543 0.000 1.116 273 Y HN 0.481 nan 8.280 nan 0.000 0.470 274 Y N 6.347 126.892 120.300 0.409 0.000 2.301 274 Y HA 0.507 5.058 4.550 0.002 0.000 0.325 274 Y C -0.168 175.997 175.900 0.441 0.000 1.203 274 Y CA -0.193 58.092 58.100 0.309 0.000 1.255 274 Y CB 0.860 39.405 38.460 0.141 0.000 1.232 274 Y HN 0.482 nan 8.280 nan 0.000 0.501 275 F N -1.032 119.085 119.950 0.279 0.000 2.773 275 F HA 0.560 5.088 4.527 0.001 0.000 0.314 275 F C -1.903 174.035 175.800 0.230 0.000 1.160 275 F CA -1.432 56.689 58.000 0.202 0.000 0.920 275 F CB 1.249 40.297 39.000 0.080 0.000 1.323 275 F HN 0.178 nan 8.300 nan 0.000 0.457 276 Q N 1.561 121.537 119.800 0.294 0.000 2.274 276 Q HA 0.442 4.784 4.340 0.002 0.000 0.260 276 Q C -1.945 174.307 176.000 0.421 0.000 0.974 276 Q CA -0.622 55.309 55.803 0.214 0.000 0.876 276 Q CB 2.643 31.483 28.738 0.170 0.000 1.297 276 Q HN 0.847 nan 8.270 nan 0.000 0.446 277 Y N 1.578 122.014 120.300 0.227 0.000 2.399 277 Y HA 0.221 4.773 4.550 0.003 0.000 0.327 277 Y C -0.221 175.805 175.900 0.210 0.000 1.111 277 Y CA -0.837 57.404 58.100 0.236 0.000 1.047 277 Y CB 0.863 39.449 38.460 0.209 0.000 1.259 277 Y HN 0.679 nan 8.280 nan 0.000 0.434 278 L N 5.672 126.698 121.223 -0.328 0.000 3.739 278 L HA -0.377 3.964 4.340 0.002 0.000 0.442 278 L C 0.576 177.380 176.870 -0.110 0.000 1.241 278 L CA 1.249 55.891 54.840 -0.329 0.000 0.819 278 L CB -1.931 39.777 42.059 -0.586 0.000 1.679 278 L HN 0.893 nan 8.230 nan 0.000 0.889 279 S N -2.609 113.067 115.700 -0.040 0.000 3.382 279 S HA -0.154 4.317 4.470 0.002 0.000 0.293 279 S C 0.361 174.942 174.600 -0.031 0.000 1.262 279 S CA 1.670 59.856 58.200 -0.024 0.000 0.969 279 S CB -0.551 62.627 63.200 -0.035 0.000 1.136 279 S HN 0.555 nan 8.310 nan 0.000 0.635 280 K N 0.796 121.188 120.400 -0.014 0.000 2.443 280 K HA 0.625 4.946 4.320 0.002 0.000 0.251 280 K C -0.246 176.244 176.600 -0.183 0.000 0.972 280 K CA -0.529 55.679 56.287 -0.130 0.000 0.833 280 K CB 1.465 33.828 32.500 -0.229 0.000 1.317 280 K HN 0.068 nan 8.250 nan 0.000 0.441 281 T N 1.857 116.218 114.554 -0.321 0.000 2.795 281 T HA 0.536 4.887 4.350 0.002 0.000 0.282 281 T C -0.594 173.762 174.700 -0.573 0.000 0.980 281 T CA -0.272 61.655 62.100 -0.288 0.000 1.012 281 T CB 0.162 68.958 68.868 -0.121 0.000 0.936 281 T HN 0.243 nan 8.240 nan 0.000 0.457 282 Y N 0.234 120.255 120.300 -0.465 0.000 2.659 282 Y HA 0.688 5.239 4.550 0.002 0.000 0.333 282 Y C 0.203 175.815 175.900 -0.480 0.000 1.064 282 Y CA -1.051 56.723 58.100 -0.543 0.000 1.141 282 Y CB 1.625 39.570 38.460 -0.859 0.000 1.316 282 Y HN 0.694 nan 8.280 nan 0.000 0.509 283 C N 1.162 120.414 119.300 -0.079 0.000 2.608 283 C HA 0.701 5.162 4.460 0.002 0.000 0.325 283 C C -1.263 173.793 174.990 0.110 0.000 1.147 283 C CA -0.642 58.312 59.018 -0.106 0.000 1.359 283 C CB 0.119 27.594 27.740 -0.442 0.000 1.912 283 C HN 0.577 nan 8.230 nan 0.000 0.466 284 V N 5.558 125.607 119.914 0.225 0.000 2.372 284 V HA 0.230 4.351 4.120 0.002 0.000 0.261 284 V C 0.171 176.390 176.094 0.209 0.000 1.055 284 V CA 0.257 62.683 62.300 0.211 0.000 0.930 284 V CB 0.888 32.874 31.823 0.273 0.000 1.031 284 V HN 0.853 nan 8.190 nan 0.000 0.479 285 D N 5.011 125.492 120.400 0.135 0.000 2.393 285 D HA 0.375 5.016 4.640 0.002 0.000 0.232 285 D C 0.615 177.006 176.300 0.153 0.000 1.192 285 D CA -0.269 53.825 54.000 0.158 0.000 0.882 285 D CB 1.459 42.351 40.800 0.152 0.000 1.038 285 D HN 0.585 nan 8.370 nan 0.000 0.499 286 A N 3.221 126.165 122.820 0.208 0.000 2.577 286 A HA 0.147 4.468 4.320 0.002 0.000 0.280 286 A C 1.718 179.275 177.584 -0.046 0.000 1.331 286 A CA -0.294 51.786 52.037 0.072 0.000 0.935 286 A CB -0.142 18.846 19.000 -0.018 0.000 1.082 286 A HN 0.518 nan 8.150 nan 0.000 0.525 287 T N -0.073 114.474 114.554 -0.010 0.000 2.746 287 T HA -0.112 4.240 4.350 0.002 0.000 0.267 287 T C 1.251 175.781 174.700 -0.284 0.000 1.039 287 T CA 0.990 62.985 62.100 -0.176 0.000 1.142 287 T CB -0.221 68.496 68.868 -0.252 0.000 0.866 287 T HN 0.618 nan 8.240 nan 0.000 0.444 288 R N 2.365 122.780 120.500 -0.141 0.000 2.489 288 R HA 0.001 4.342 4.340 0.002 0.000 0.287 288 R C -0.359 175.833 176.300 -0.180 0.000 1.053 288 R CA -0.015 56.014 56.100 -0.118 0.000 1.036 288 R CB 0.356 30.634 30.300 -0.038 0.000 0.966 288 R HN 0.203 nan 8.270 nan 0.000 0.432 289 E N 3.369 123.466 120.200 -0.171 0.000 2.265 289 E HA 0.020 4.371 4.350 0.002 0.000 0.272 289 E C -0.036 176.501 176.600 -0.104 0.000 1.067 289 E CA 0.299 56.597 56.400 -0.169 0.000 0.900 289 E CB 1.206 30.825 29.700 -0.135 0.000 1.017 289 E HN 0.698 nan 8.360 nan 0.000 0.431 290 T N -0.499 113.993 114.554 -0.104 0.000 2.807 290 T HA 0.228 4.580 4.350 0.002 0.000 0.277 290 T C 0.866 175.525 174.700 -0.068 0.000 1.006 290 T CA -0.851 61.208 62.100 -0.068 0.000 1.006 290 T CB 0.747 69.585 68.868 -0.050 0.000 1.274 290 T HN 0.291 nan 8.240 nan 0.000 0.569 291 N N -0.343 118.321 118.700 -0.060 0.000 2.398 291 N HA 0.021 4.763 4.740 0.002 0.000 0.188 291 N C 0.030 175.502 175.510 -0.064 0.000 1.122 291 N CA -0.268 52.748 53.050 -0.055 0.000 0.866 291 N CB -0.300 38.159 38.487 -0.048 0.000 0.970 291 N HN 0.294 nan 8.380 nan 0.000 0.462 292 R N 0.576 121.028 120.500 -0.080 0.000 2.490 292 R HA 0.252 4.594 4.340 0.002 0.000 0.278 292 R C 1.180 177.437 176.300 -0.072 0.000 1.069 292 R CA -0.370 55.676 56.100 -0.089 0.000 1.080 292 R CB 0.863 31.100 30.300 -0.104 0.000 1.030 292 R HN 0.186 nan 8.270 nan 0.000 0.491 293 L N 0.920 122.109 121.223 -0.055 0.000 2.463 293 L HA 0.134 4.475 4.340 0.002 0.000 0.219 293 L C 2.139 178.998 176.870 -0.019 0.000 1.088 293 L CA 0.764 55.589 54.840 -0.026 0.000 0.849 293 L CB -0.162 41.893 42.059 -0.007 0.000 1.012 293 L HN 0.818 nan 8.230 nan 0.000 0.468 294 G N 1.634 110.392 108.800 -0.069 0.000 2.442 294 G HA2 -0.270 3.691 3.960 0.002 0.000 0.219 294 G HA3 -0.270 3.691 3.960 0.002 0.000 0.219 294 G C 1.641 176.541 174.900 0.000 0.000 1.141 294 G CA 0.781 45.856 45.100 -0.041 0.000 0.763 294 G HN 0.477 nan 8.290 nan 0.000 0.554 295 R N 0.144 120.510 120.500 -0.223 0.000 2.241 295 R HA 0.145 4.486 4.340 0.002 0.000 0.224 295 R C 1.741 178.197 176.300 0.260 0.000 1.101 295 R CA 0.869 56.939 56.100 -0.050 0.000 0.995 295 R CB -0.433 29.780 30.300 -0.145 0.000 0.870 295 R HN 0.392 nan 8.270 nan 0.000 0.463 296 L N 1.020 122.347 121.223 0.174 0.000 2.607 296 L HA 0.315 4.656 4.340 0.002 0.000 0.228 296 L C 0.596 177.577 176.870 0.185 0.000 1.123 296 L CA -0.323 54.626 54.840 0.182 0.000 0.890 296 L CB 0.180 42.298 42.059 0.098 0.000 1.103 296 L HN 0.088 nan 8.230 nan 0.000 0.468 297 I N 0.887 121.615 120.570 0.263 0.000 2.496 297 I HA 0.021 4.192 4.170 0.002 0.000 0.285 297 I C 0.324 176.608 176.117 0.279 0.000 1.080 297 I CA -0.064 61.403 61.300 0.278 0.000 1.404 297 I CB 0.470 38.706 38.000 0.393 0.000 1.403 297 I HN 0.176 nan 8.210 nan 0.000 0.539 298 N N 3.659 122.407 118.700 0.080 0.000 2.413 298 N HA 0.162 4.903 4.740 0.002 0.000 0.266 298 N C -0.531 174.762 175.510 -0.362 0.000 1.238 298 N CA -0.439 52.546 53.050 -0.108 0.000 0.972 298 N CB 0.509 38.883 38.487 -0.188 0.000 1.210 298 N HN 0.528 nan 8.380 nan 0.000 0.547 299 H N -1.046 117.520 119.070 -0.839 0.000 2.467 299 H HA 0.500 5.057 4.556 0.002 0.000 0.331 299 H C -0.835 174.248 175.328 -0.409 0.000 1.120 299 H CA -0.093 55.368 56.048 -0.978 0.000 1.270 299 H CB 0.736 29.726 29.762 -1.287 0.000 1.466 299 H HN 0.329 nan 8.280 nan 0.000 0.504 300 S N 2.760 117.824 115.700 -1.061 0.000 2.547 300 S HA 0.237 4.708 4.470 0.002 0.000 0.270 300 S C -0.071 174.125 174.600 -0.673 0.000 1.150 300 S CA -0.900 56.844 58.200 -0.760 0.000 0.850 300 S CB 1.236 64.248 63.200 -0.313 0.000 1.118 300 S HN 0.841 nan 8.310 nan 0.000 0.461 301 K N 0.908 121.090 120.400 -0.364 0.000 2.426 301 K HA 0.121 4.443 4.320 0.002 0.000 0.193 301 K C 0.581 177.143 176.600 -0.062 0.000 1.028 301 K CA 0.765 56.975 56.287 -0.128 0.000 1.047 301 K CB -0.173 32.319 32.500 -0.013 0.000 0.821 301 K HN 0.665 nan 8.250 nan 0.000 0.513 302 C N -0.877 118.378 119.300 -0.075 0.000 2.808 302 C HA 0.530 4.991 4.460 0.002 0.000 0.261 302 C C 0.918 175.880 174.990 -0.046 0.000 1.574 302 C CA -1.500 57.496 59.018 -0.037 0.000 1.611 302 C CB -0.825 26.906 27.740 -0.015 0.000 2.726 302 C HN 0.230 nan 8.230 nan 0.000 0.528 303 G N 1.997 110.764 108.800 -0.055 0.000 2.508 303 G HA2 0.416 4.378 3.960 0.002 0.000 0.278 303 G HA3 0.416 4.378 3.960 0.002 0.000 0.278 303 G C 0.508 175.407 174.900 -0.002 0.000 1.389 303 G CA 0.093 45.170 45.100 -0.038 0.000 1.050 303 G HN 0.657 nan 8.290 nan 0.000 0.522 304 N N -2.690 116.015 118.700 0.009 0.000 2.143 304 N HA 0.163 4.905 4.740 0.002 0.000 0.222 304 N C -0.395 175.112 175.510 -0.005 0.000 1.264 304 N CA -0.322 52.730 53.050 0.003 0.000 0.897 304 N CB 0.193 38.676 38.487 -0.007 0.000 1.092 304 N HN 0.317 nan 8.380 nan 0.000 0.516 305 C N 0.235 119.553 119.300 0.029 0.000 2.707 305 C HA 0.693 5.154 4.460 0.002 0.000 0.313 305 C C -0.776 174.245 174.990 0.052 0.000 1.209 305 C CA -0.666 58.354 59.018 0.004 0.000 1.635 305 C CB 1.515 29.246 27.740 -0.016 0.000 2.206 305 C HN 0.412 nan 8.230 nan 0.000 0.485 306 Q N 0.988 120.785 119.800 -0.005 0.000 2.337 306 Q HA 0.540 4.882 4.340 0.002 0.000 0.270 306 Q C -0.687 175.278 176.000 -0.058 0.000 1.043 306 Q CA 0.142 55.954 55.803 0.015 0.000 0.794 306 Q CB 1.454 30.204 28.738 0.021 0.000 1.281 306 Q HN 0.786 nan 8.270 nan 0.000 0.446 307 T N 4.516 119.037 114.554 -0.055 0.000 2.856 307 T HA 0.527 4.878 4.350 0.002 0.000 0.292 307 T C -0.582 174.060 174.700 -0.095 0.000 0.980 307 T CA -0.528 61.484 62.100 -0.146 0.000 1.091 307 T CB 0.478 69.242 68.868 -0.173 0.000 0.936 307 T HN 0.347 nan 8.240 nan 0.000 0.503 308 K N 1.908 122.231 120.400 -0.127 0.000 2.426 308 K HA 0.447 4.768 4.320 0.002 0.000 0.251 308 K C -1.012 175.523 176.600 -0.108 0.000 0.941 308 K CA -1.058 55.190 56.287 -0.066 0.000 0.808 308 K CB 2.744 35.237 32.500 -0.011 0.000 1.265 308 K HN 0.357 nan 8.250 nan 0.000 0.432 309 L N 1.895 123.078 121.223 -0.065 0.000 2.331 309 L HA 0.257 4.599 4.340 0.002 0.000 0.278 309 L C -0.755 176.131 176.870 0.026 0.000 1.106 309 L CA 0.263 55.052 54.840 -0.085 0.000 0.824 309 L CB 0.222 42.278 42.059 -0.005 0.000 1.142 309 L HN 0.626 nan 8.230 nan 0.000 0.443 310 H N 3.398 122.418 119.070 -0.085 0.000 2.906 310 H HA 0.432 4.990 4.556 0.002 0.000 0.324 310 H C -1.405 173.912 175.328 -0.019 0.000 0.973 310 H CA -0.797 55.236 56.048 -0.024 0.000 1.321 310 H CB 0.729 30.488 29.762 -0.005 0.000 1.535 310 H HN 0.776 nan 8.280 nan 0.000 0.518 311 D N 5.041 125.271 120.400 -0.284 0.000 2.193 311 D HA 0.273 4.914 4.640 0.002 0.000 0.249 311 D C -0.271 175.947 176.300 -0.137 0.000 1.034 311 D CA -0.587 53.317 54.000 -0.161 0.000 0.902 311 D CB 1.865 42.597 40.800 -0.114 0.000 1.182 311 D HN 0.485 nan 8.370 nan 0.000 0.436 312 I N 0.746 121.333 120.570 0.027 0.000 2.468 312 I HA 0.097 4.268 4.170 0.002 0.000 0.284 312 I C -0.549 175.599 176.117 0.052 0.000 1.038 312 I CA -0.792 60.532 61.300 0.040 0.000 1.083 312 I CB 1.369 39.415 38.000 0.076 0.000 1.223 312 I HN 0.284 nan 8.210 nan 0.000 0.443 313 D N 5.384 125.805 120.400 0.034 0.000 2.686 313 D HA -0.202 4.439 4.640 0.002 0.000 0.235 313 D C 1.187 177.522 176.300 0.059 0.000 1.160 313 D CA 1.593 55.618 54.000 0.042 0.000 0.645 313 D CB -0.727 40.095 40.800 0.037 0.000 1.039 313 D HN 1.189 nan 8.370 nan 0.000 0.423 314 G N -1.923 106.929 108.800 0.088 0.000 2.162 314 G HA2 -0.323 3.639 3.960 0.002 0.000 0.260 314 G HA3 -0.323 3.639 3.960 0.002 0.000 0.260 314 G C 0.359 175.325 174.900 0.111 0.000 0.976 314 G CA 0.323 45.516 45.100 0.156 0.000 0.655 314 G HN 0.591 nan 8.290 nan 0.000 0.533 315 V N 2.923 122.832 119.914 -0.008 0.000 2.347 315 V HA 0.516 4.637 4.120 0.002 0.000 0.280 315 V C -1.581 174.302 176.094 -0.352 0.000 1.021 315 V CA -1.611 60.594 62.300 -0.159 0.000 0.847 315 V CB 1.833 33.606 31.823 -0.084 0.000 0.990 315 V HN 0.204 nan 8.190 nan 0.000 0.444 316 P HA 0.346 nan 4.420 nan 0.000 0.279 316 P C -0.936 175.982 177.300 -0.636 0.000 1.239 316 P CA -0.132 62.504 63.100 -0.773 0.000 0.789 316 P CB 0.855 31.941 31.700 -1.023 0.000 0.933 317 H N 1.603 120.474 119.070 -0.332 0.000 2.637 317 H HA 0.395 4.952 4.556 0.002 0.000 0.363 317 H C -0.278 174.820 175.328 -0.383 0.000 1.131 317 H CA -0.834 55.052 56.048 -0.270 0.000 1.183 317 H CB 1.945 31.654 29.762 -0.089 0.000 1.637 317 H HN 0.285 nan 8.280 nan 0.000 0.531 318 L N 4.549 125.559 121.223 -0.355 0.000 2.275 318 L HA 0.418 4.759 4.340 0.002 0.000 0.288 318 L C 0.311 177.055 176.870 -0.210 0.000 1.046 318 L CA -0.563 54.014 54.840 -0.439 0.000 0.805 318 L CB 0.784 42.414 42.059 -0.715 0.000 1.193 318 L HN 0.428 nan 8.230 nan 0.000 0.426 319 I N 0.762 121.221 120.570 -0.187 0.000 2.646 319 I HA 0.548 4.719 4.170 0.002 0.000 0.299 319 I C -1.219 174.741 176.117 -0.262 0.000 1.036 319 I CA -1.081 60.113 61.300 -0.176 0.000 1.074 319 I CB 2.104 40.077 38.000 -0.045 0.000 1.258 319 I HN 0.249 nan 8.210 nan 0.000 0.430 320 L N 6.109 127.113 121.223 -0.364 0.000 2.295 320 L HA 0.585 4.927 4.340 0.002 0.000 0.285 320 L C -0.102 176.546 176.870 -0.371 0.000 1.035 320 L CA -0.347 54.288 54.840 -0.343 0.000 0.806 320 L CB 1.448 43.302 42.059 -0.342 0.000 1.214 320 L HN 0.626 nan 8.230 nan 0.000 0.426 321 I N 0.051 120.488 120.570 -0.221 0.000 2.693 321 I HA 0.893 5.065 4.170 0.002 0.000 0.303 321 I C 0.076 176.127 176.117 -0.110 0.000 1.025 321 I CA -1.120 60.089 61.300 -0.151 0.000 1.086 321 I CB 2.006 39.975 38.000 -0.052 0.000 1.268 321 I HN 0.608 nan 8.210 nan 0.000 0.440 322 A N 3.427 126.201 122.820 -0.077 0.000 2.488 322 A HA 0.357 4.678 4.320 0.002 0.000 0.249 322 A C 1.055 178.637 177.584 -0.003 0.000 1.083 322 A CA 0.194 52.203 52.037 -0.046 0.000 0.768 322 A CB 0.103 19.114 19.000 0.018 0.000 1.017 322 A HN 0.975 nan 8.150 nan 0.000 0.496 323 S N 1.731 117.432 115.700 0.000 0.000 2.548 323 S HA 0.232 4.703 4.470 0.002 0.000 0.215 323 S C 0.607 175.222 174.600 0.024 0.000 0.976 323 S CA 0.155 58.365 58.200 0.017 0.000 0.908 323 S CB -0.218 62.994 63.200 0.021 0.000 0.781 323 S HN 0.971 nan 8.310 nan 0.000 0.519 324 R N -0.687 119.830 120.500 0.027 0.000 2.747 324 R HA 0.516 4.858 4.340 0.002 0.000 0.272 324 R C -2.257 174.073 176.300 0.049 0.000 1.032 324 R CA -1.003 55.117 56.100 0.034 0.000 0.896 324 R CB -0.170 30.146 30.300 0.027 0.000 1.253 324 R HN -0.145 nan 8.270 nan 0.000 0.461 325 D N 1.008 121.439 120.400 0.053 0.000 2.458 325 D HA 0.236 4.877 4.640 0.002 0.000 0.243 325 D C -0.222 176.123 176.300 0.075 0.000 1.146 325 D CA 0.408 54.450 54.000 0.070 0.000 0.877 325 D CB 0.621 41.453 40.800 0.053 0.000 1.176 325 D HN 0.312 nan 8.370 nan 0.000 0.461 326 I N 1.665 122.306 120.570 0.119 0.000 2.378 326 I HA 0.408 4.579 4.170 0.002 0.000 0.291 326 I C 0.329 176.526 176.117 0.134 0.000 0.992 326 I CA -1.001 60.373 61.300 0.124 0.000 1.154 326 I CB 1.677 39.768 38.000 0.152 0.000 1.315 326 I HN 0.270 nan 8.210 nan 0.000 0.448 327 A N 4.852 127.725 122.820 0.088 0.000 2.316 327 A HA 0.748 5.069 4.320 0.002 0.000 0.284 327 A C 0.469 178.101 177.584 0.081 0.000 1.115 327 A CA -0.455 51.623 52.037 0.068 0.000 0.812 327 A CB 0.660 19.686 19.000 0.042 0.000 1.064 327 A HN 0.859 nan 8.150 nan 0.000 0.489 328 A N 0.701 123.559 122.820 0.062 0.000 2.565 328 A HA 0.448 4.769 4.320 0.002 0.000 0.237 328 A C 1.622 179.236 177.584 0.049 0.000 1.053 328 A CA 1.047 53.120 52.037 0.059 0.000 0.755 328 A CB -0.724 18.293 19.000 0.029 0.000 0.980 328 A HN 2.754 nan 8.150 nan 0.000 0.506 329 G N 1.288 110.120 108.800 0.054 0.000 2.234 329 G HA2 -0.197 3.764 3.960 0.002 0.000 0.235 329 G HA3 -0.197 3.764 3.960 0.002 0.000 0.235 329 G C 0.124 175.044 174.900 0.034 0.000 0.997 329 G CA 0.344 45.466 45.100 0.037 0.000 0.623 329 G HN 0.886 nan 8.290 nan 0.000 0.514 330 E N 1.217 121.442 120.200 0.042 0.000 2.373 330 E HA 0.322 4.673 4.350 0.002 0.000 0.267 330 E C 0.274 176.888 176.600 0.023 0.000 1.032 330 E CA -0.235 56.182 56.400 0.029 0.000 0.889 330 E CB 0.906 30.625 29.700 0.033 0.000 0.984 330 E HN 0.481 nan 8.360 nan 0.000 0.425 331 E N 2.970 123.174 120.200 0.006 0.000 2.344 331 E HA 0.054 4.405 4.350 0.002 0.000 0.270 331 E C -0.588 176.008 176.600 -0.008 0.000 1.021 331 E CA -0.350 56.048 56.400 -0.002 0.000 0.887 331 E CB 0.555 30.245 29.700 -0.018 0.000 0.997 331 E HN 0.339 nan 8.360 nan 0.000 0.429 332 L N 5.657 126.876 121.223 -0.008 0.000 2.416 332 L HA 0.255 4.596 4.340 0.002 0.000 0.272 332 L C -0.134 176.751 176.870 0.025 0.000 1.161 332 L CA 0.084 54.917 54.840 -0.012 0.000 0.845 332 L CB 0.164 42.203 42.059 -0.034 0.000 1.119 332 L HN 0.492 nan 8.230 nan 0.000 0.464 333 L N 4.103 125.349 121.223 0.040 0.000 2.472 333 L HA 0.528 4.869 4.340 0.002 0.000 0.260 333 L C -1.090 175.848 176.870 0.113 0.000 0.963 333 L CA -0.789 54.060 54.840 0.015 0.000 0.829 333 L CB 2.197 44.205 42.059 -0.085 0.000 1.348 333 L HN 0.505 nan 8.230 nan 0.000 0.408 334 Y N -1.328 118.976 120.300 0.007 0.000 2.644 334 Y HA 0.605 5.156 4.550 0.002 0.000 0.338 334 Y C -1.163 174.765 175.900 0.047 0.000 1.119 334 Y CA -1.312 56.815 58.100 0.045 0.000 1.060 334 Y CB 1.202 39.737 38.460 0.125 0.000 1.294 334 Y HN 0.419 nan 8.280 nan 0.000 0.472 335 D N 1.058 121.563 120.400 0.175 0.000 2.336 335 D HA 0.097 4.738 4.640 0.002 0.000 0.249 335 D C 0.179 176.722 176.300 0.405 0.000 1.213 335 D CA 0.032 54.124 54.000 0.152 0.000 0.870 335 D CB 0.383 41.281 40.800 0.163 0.000 1.076 335 D HN 0.605 nan 8.370 nan 0.000 0.483 336 Y N 2.591 123.037 120.300 0.245 0.000 2.403 336 Y HA -0.003 4.548 4.550 0.002 0.000 0.291 336 Y C 2.319 178.217 175.900 -0.003 0.000 1.143 336 Y CA 0.992 59.091 58.100 -0.002 0.000 1.257 336 Y CB -0.503 37.886 38.460 -0.117 0.000 0.984 336 Y HN 0.729 nan 8.280 nan 0.000 0.550 337 G N -0.388 108.549 108.800 0.229 0.000 2.205 337 G HA2 -0.301 3.660 3.960 0.002 0.000 0.261 337 G HA3 -0.301 3.660 3.960 0.002 0.000 0.261 337 G C 0.120 175.049 174.900 0.049 0.000 0.980 337 G CA 0.369 45.550 45.100 0.136 0.000 0.632 337 G HN 0.390 nan 8.290 nan 0.000 0.533 338 D N 0.328 120.725 120.400 -0.005 0.000 2.352 338 D HA 0.435 5.076 4.640 0.002 0.000 0.245 338 D C 1.474 177.713 176.300 -0.101 0.000 1.224 338 D CA -0.467 53.493 54.000 -0.067 0.000 0.879 338 D CB 0.356 41.092 40.800 -0.106 0.000 1.057 338 D HN 0.192 nan 8.370 nan 0.000 0.491 339 R N 1.736 122.192 120.500 -0.073 0.000 2.397 339 R HA 0.074 4.415 4.340 0.002 0.000 0.241 339 R C 0.389 176.639 176.300 -0.084 0.000 0.914 339 R CA -0.155 55.899 56.100 -0.077 0.000 1.071 339 R CB -0.295 29.979 30.300 -0.043 0.000 1.116 339 R HN 0.436 nan 8.270 nan 0.000 0.524 340 S N 0.729 116.378 115.700 -0.086 0.000 2.537 340 S HA 0.055 4.526 4.470 0.002 0.000 0.286 340 S C 1.248 175.797 174.600 -0.084 0.000 1.299 340 S CA -0.341 57.813 58.200 -0.077 0.000 1.067 340 S CB 1.886 65.042 63.200 -0.073 0.000 0.864 340 S HN 0.159 nan 8.310 nan 0.000 0.494 341 K N 2.740 123.097 120.400 -0.072 0.000 2.107 341 K HA -0.269 4.053 4.320 0.002 0.000 0.211 341 K C 2.181 178.736 176.600 -0.076 0.000 1.049 341 K CA 1.768 58.012 56.287 -0.072 0.000 0.927 341 K CB -0.804 31.663 32.500 -0.056 0.000 0.714 341 K HN 0.869 nan 8.250 nan 0.000 0.452 342 A N 0.157 122.938 122.820 -0.065 0.000 1.898 342 A HA -0.115 4.206 4.320 0.002 0.000 0.216 342 A C 2.169 179.717 177.584 -0.059 0.000 1.181 342 A CA 1.969 53.971 52.037 -0.058 0.000 0.620 342 A CB -0.516 18.458 19.000 -0.043 0.000 0.819 342 A HN 0.350 nan 8.150 nan 0.000 0.442 343 S N -0.259 115.405 115.700 -0.060 0.000 2.368 343 S HA -0.069 4.402 4.470 0.002 0.000 0.224 343 S C 1.780 176.314 174.600 -0.110 0.000 1.029 343 S CA 1.372 59.549 58.200 -0.039 0.000 0.988 343 S CB -0.431 62.712 63.200 -0.095 0.000 0.838 343 S HN 0.533 nan 8.310 nan 0.000 0.462 344 I N 1.292 121.763 120.570 -0.165 0.000 2.315 344 I HA -0.163 4.009 4.170 0.002 0.000 0.248 344 I C 2.621 178.622 176.117 -0.194 0.000 1.117 344 I CA 1.212 62.380 61.300 -0.220 0.000 1.404 344 I CB -0.259 37.629 38.000 -0.188 0.000 1.071 344 I HN 0.276 nan 8.210 nan 0.000 0.419 345 E N 1.787 121.900 120.200 -0.145 0.000 2.077 345 E HA -0.208 4.143 4.350 0.002 0.000 0.193 345 E C 2.047 178.542 176.600 -0.177 0.000 0.989 345 E CA 1.868 58.190 56.400 -0.131 0.000 0.800 345 E CB -0.151 29.491 29.700 -0.096 0.000 0.746 345 E HN 0.396 nan 8.360 nan 0.000 0.452 346 A N -0.457 122.228 122.820 -0.225 0.000 2.067 346 A HA -0.017 4.304 4.320 0.002 0.000 0.217 346 A C 0.445 177.593 177.584 -0.726 0.000 1.156 346 A CA 0.895 52.686 52.037 -0.409 0.000 0.683 346 A CB -0.164 18.603 19.000 -0.389 0.000 0.808 346 A HN 0.392 nan 8.150 nan 0.000 0.455 347 H N -1.562 117.318 119.070 -0.317 0.000 2.429 347 H HA 0.206 4.763 4.556 0.002 0.000 0.231 347 H C -2.387 172.411 175.328 -0.883 0.000 1.416 347 H CA -1.427 54.233 56.048 -0.647 0.000 1.443 347 H CB 0.701 29.930 29.762 -0.890 0.000 1.591 347 H HN 0.215 nan 8.280 nan 0.000 0.507 348 P HA -0.148 nan 4.420 nan 0.000 0.222 348 P C 1.866 179.057 177.300 -0.181 0.000 1.147 348 P CA 0.942 63.900 63.100 -0.236 0.000 0.790 348 P CB -0.106 31.553 31.700 -0.067 0.000 0.780 349 W N -0.791 120.525 121.300 0.027 0.000 2.468 349 W HA -0.046 4.615 4.660 0.002 0.000 0.262 349 W C 1.001 177.526 176.519 0.010 0.000 1.241 349 W CA 0.239 57.609 57.345 0.043 0.000 1.232 349 W CB -1.703 27.773 29.460 0.028 0.000 1.124 349 W HN -0.046 nan 8.180 nan 0.000 0.597 350 L N 1.412 122.285 121.223 -0.583 0.000 2.353 350 L HA -0.147 4.194 4.340 0.002 0.000 0.220 350 L C 2.569 179.321 176.870 -0.197 0.000 1.133 350 L CA 1.335 55.822 54.840 -0.588 0.000 0.798 350 L CB -0.510 41.078 42.059 -0.784 0.000 0.922 350 L HN -0.077 nan 8.230 nan 0.000 0.445 351 K N -1.314 118.965 120.400 -0.202 0.000 2.365 351 K HA -0.013 4.308 4.320 0.002 0.000 0.199 351 K C 0.303 176.579 176.600 -0.540 0.000 1.045 351 K CA 0.625 56.695 56.287 -0.362 0.000 0.962 351 K CB 0.094 32.317 32.500 -0.462 0.000 0.759 351 K HN 0.375 nan 8.250 nan 0.000 0.469 352 H N 0.000 119.147 119.070 0.128 0.000 2.539 352 H HA 0.000 4.557 4.556 0.002 0.000 0.296 352 H CA 0.000 56.099 56.048 0.085 0.000 1.023 352 H CB 0.000 29.796 29.762 0.056 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496