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 1r9w_1_A DATA FIRST_RESID 210 DATA SEQUENCE KQGAMLAVFK DTYGLSFTDL VRXXXXXXXT CTDWVTAIFG VNPTIAEGFK DATA SEQUENCE TLIQPFILYA HIQCLDCKWG VLILALLRYK CGKSRLTVAK GLSTLLHVPE DATA SEQUENCE TCMLIQPPKL RSSVAALYWY RTGISNISEV MGDTPEWIQR LTIIQ 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 210 K HA 0.000 nan 4.320 nan 0.000 0.191 210 K C 0.000 176.541 176.600 -0.098 0.000 0.988 210 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 210 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 211 Q N -0.143 119.615 119.800 -0.071 0.000 2.259 211 Q HA 0.063 4.392 4.340 -0.018 0.000 0.201 211 Q C 1.811 177.774 176.000 -0.061 0.000 0.938 211 Q CA 1.199 56.952 55.803 -0.084 0.000 0.872 211 Q CB 0.306 29.015 28.738 -0.048 0.000 0.971 211 Q HN 0.325 nan 8.270 nan 0.000 0.494 212 G N 1.108 109.896 108.800 -0.021 0.000 2.440 212 G HA2 -0.294 3.655 3.960 -0.018 0.000 0.218 212 G HA3 -0.294 3.655 3.960 -0.018 0.000 0.218 212 G C 1.480 176.393 174.900 0.023 0.000 1.154 212 G CA 1.058 46.164 45.100 0.009 0.000 0.767 212 G HN 0.405 nan 8.290 nan 0.000 0.552 213 A N 0.523 123.359 122.820 0.026 0.000 1.908 213 A HA -0.003 4.305 4.320 -0.018 0.000 0.218 213 A C 2.482 180.135 177.584 0.116 0.000 1.181 213 A CA 1.925 54.017 52.037 0.092 0.000 0.627 213 A CB -0.365 18.726 19.000 0.153 0.000 0.818 213 A HN 0.394 nan 8.150 nan 0.000 0.445 214 M N -0.815 118.761 119.600 -0.038 0.000 2.175 214 M HA -0.052 4.417 4.480 -0.018 0.000 0.264 214 M C 2.094 178.401 176.300 0.012 0.000 1.063 214 M CA 1.144 56.265 55.300 -0.298 0.000 1.119 214 M CB -0.422 31.640 32.600 -0.896 0.000 1.377 214 M HN 0.376 nan 8.290 nan 0.000 0.415 215 L N -0.295 120.947 121.223 0.033 0.000 2.046 215 L HA -0.186 4.143 4.340 -0.018 0.000 0.208 215 L C 2.816 179.826 176.870 0.233 0.000 1.077 215 L CA 1.210 56.138 54.840 0.147 0.000 0.747 215 L CB -0.860 41.255 42.059 0.094 0.000 0.896 215 L HN 0.296 nan 8.230 nan 0.000 0.432 216 A N -0.391 122.518 122.820 0.149 0.000 1.877 216 A HA -0.148 4.161 4.320 -0.018 0.000 0.216 216 A C 2.317 179.982 177.584 0.136 0.000 1.186 216 A CA 1.774 53.883 52.037 0.120 0.000 0.620 216 A CB -0.841 18.195 19.000 0.061 0.000 0.822 216 A HN 0.180 nan 8.150 nan 0.000 0.443 217 V N -1.189 118.809 119.914 0.141 0.000 2.407 217 V HA -0.230 3.879 4.120 -0.018 0.000 0.248 217 V C 2.276 178.547 176.094 0.295 0.000 1.055 217 V CA 2.046 64.421 62.300 0.126 0.000 1.049 217 V CB -0.932 30.918 31.823 0.044 0.000 0.662 217 V HN 0.635 nan 8.190 nan 0.000 0.455 218 F N 1.182 121.347 119.950 0.359 0.000 2.134 218 F HA -0.188 4.328 4.527 -0.020 0.000 0.299 218 F C 2.453 178.414 175.800 0.268 0.000 1.097 218 F CA 2.278 60.493 58.000 0.358 0.000 1.264 218 F CB -0.198 39.008 39.000 0.344 0.000 1.001 218 F HN -0.020 nan 8.300 nan 0.000 0.479 219 K N 0.065 120.657 120.400 0.321 0.000 2.097 219 K HA -0.174 4.135 4.320 -0.018 0.000 0.205 219 K C 1.690 178.311 176.600 0.034 0.000 1.050 219 K CA 1.739 58.131 56.287 0.174 0.000 0.938 219 K CB -0.281 32.340 32.500 0.201 0.000 0.718 219 K HN 0.242 nan 8.250 nan 0.000 0.442 220 D N -0.110 120.309 120.400 0.032 0.000 2.144 220 D HA -0.106 4.523 4.640 -0.018 0.000 0.200 220 D C 1.707 177.963 176.300 -0.073 0.000 0.978 220 D CA 1.357 55.345 54.000 -0.020 0.000 0.833 220 D CB -0.135 40.649 40.800 -0.028 0.000 0.961 220 D HN 0.263 nan 8.370 nan 0.000 0.470 221 T N -0.534 113.963 114.554 -0.096 0.000 2.809 221 T HA -0.083 4.256 4.350 -0.018 0.000 0.260 221 T C 1.599 176.072 174.700 -0.378 0.000 1.039 221 T CA 0.721 62.700 62.100 -0.202 0.000 1.141 221 T CB -0.238 68.549 68.868 -0.136 0.000 0.869 221 T HN 0.164 nan 8.240 nan 0.000 0.437 222 Y N 0.534 120.588 120.300 -0.411 0.000 2.462 222 Y HA 0.386 4.924 4.550 -0.019 0.000 0.261 222 Y C 1.944 177.733 175.900 -0.186 0.000 1.146 222 Y CA -0.054 57.828 58.100 -0.362 0.000 1.283 222 Y CB 0.179 38.220 38.460 -0.698 0.000 1.090 222 Y HN 0.369 nan 8.280 nan 0.000 0.526 223 G N 0.947 109.716 108.800 -0.052 0.000 2.159 223 G HA2 -0.259 3.690 3.960 -0.018 0.000 0.256 223 G HA3 -0.259 3.690 3.960 -0.018 0.000 0.256 223 G C -0.051 174.872 174.900 0.038 0.000 0.977 223 G CA 0.427 45.528 45.100 0.002 0.000 0.652 223 G HN 0.442 nan 8.290 nan 0.000 0.531 224 L N -2.827 118.431 121.223 0.058 0.000 2.540 224 L HA 0.917 5.246 4.340 -0.018 0.000 0.256 224 L C 0.003 177.013 176.870 0.232 0.000 1.001 224 L CA -0.530 54.361 54.840 0.086 0.000 0.843 224 L CB 1.546 43.597 42.059 -0.013 0.000 1.436 224 L HN 0.293 nan 8.230 nan 0.000 0.410 225 S N 0.341 116.147 115.700 0.176 0.000 2.549 225 S HA 0.203 4.662 4.470 -0.018 0.000 0.279 225 S C 0.625 175.355 174.600 0.217 0.000 1.321 225 S CA -0.284 58.053 58.200 0.228 0.000 1.054 225 S CB 0.226 63.495 63.200 0.115 0.000 0.899 225 S HN 0.627 nan 8.310 nan 0.000 0.497 226 F N 4.239 124.195 119.950 0.010 0.000 2.269 226 F HA -0.063 4.453 4.527 -0.020 0.000 0.301 226 F C 2.549 178.235 175.800 -0.190 0.000 1.082 226 F CA 2.101 59.863 58.000 -0.398 0.000 1.360 226 F CB -0.743 37.858 39.000 -0.665 0.000 1.041 226 F HN 0.796 nan 8.300 nan 0.000 0.512 227 T N -3.312 111.224 114.554 -0.030 0.000 3.051 227 T HA -0.130 4.208 4.350 -0.018 0.000 0.269 227 T C 1.435 176.056 174.700 -0.132 0.000 1.127 227 T CA 1.295 63.347 62.100 -0.081 0.000 1.107 227 T CB -0.517 68.357 68.868 0.010 0.000 0.898 227 T HN 0.159 nan 8.240 nan 0.000 0.517 228 D N 1.075 121.394 120.400 -0.136 0.000 2.269 228 D HA 0.123 4.752 4.640 -0.018 0.000 0.208 228 D C 1.707 177.895 176.300 -0.188 0.000 0.963 228 D CA 0.591 54.511 54.000 -0.133 0.000 0.864 228 D CB -0.043 40.683 40.800 -0.123 0.000 0.936 228 D HN 0.443 nan 8.370 nan 0.000 0.505 229 L N -0.249 120.796 121.223 -0.297 0.000 2.556 229 L HA 0.169 4.498 4.340 -0.018 0.000 0.226 229 L C 0.524 177.274 176.870 -0.201 0.000 1.089 229 L CA -0.089 54.602 54.840 -0.249 0.000 0.864 229 L CB 0.534 42.382 42.059 -0.352 0.000 1.067 229 L HN -0.135 nan 8.230 nan 0.000 0.477 230 V N -2.137 117.587 119.914 -0.317 0.000 2.715 230 V HA 0.540 4.649 4.120 -0.018 0.000 0.310 230 V C 0.042 176.040 176.094 -0.160 0.000 1.054 230 V CA -1.093 61.061 62.300 -0.243 0.000 0.928 230 V CB 1.651 33.283 31.823 -0.319 0.000 1.007 230 V HN 0.256 nan 8.190 nan 0.000 0.437 240 C N 0.064 119.472 119.300 0.180 0.000 3.275 240 C HA 0.790 5.239 4.460 -0.018 0.000 0.340 240 C C 1.608 176.714 174.990 0.193 0.000 1.366 240 C CA 0.080 59.123 59.018 0.042 0.000 1.227 240 C CB 0.676 28.274 27.740 -0.237 0.000 1.512 240 C HN 1.064 nan 8.230 nan 0.000 0.461 241 T N -2.609 112.019 114.554 0.124 0.000 3.031 241 T HA 0.175 4.514 4.350 -0.018 0.000 0.254 241 T C -0.052 174.854 174.700 0.344 0.000 1.060 241 T CA 1.024 63.294 62.100 0.283 0.000 1.135 241 T CB -0.414 68.577 68.868 0.205 0.000 0.896 241 T HN 0.772 nan 8.240 nan 0.000 0.472 242 D N 0.991 121.427 120.400 0.059 0.000 2.280 242 D HA 0.484 5.113 4.640 -0.018 0.000 0.243 242 D C -1.352 174.837 176.300 -0.185 0.000 1.129 242 D CA -0.204 53.822 54.000 0.043 0.000 0.848 242 D CB 0.597 41.401 40.800 0.008 0.000 1.107 242 D HN 0.464 nan 8.370 nan 0.000 0.471 243 W N 1.135 122.535 121.300 0.167 0.000 3.138 243 W HA 0.472 5.119 4.660 -0.021 0.000 0.331 243 W C -0.989 175.607 176.519 0.129 0.000 1.166 243 W CA -0.978 56.461 57.345 0.157 0.000 1.212 243 W CB 1.347 30.953 29.460 0.244 0.000 1.399 243 W HN -0.032 nan 8.180 nan 0.000 0.514 244 V N 2.694 122.842 119.914 0.389 0.000 2.394 244 V HA 0.648 4.757 4.120 -0.018 0.000 0.282 244 V C -0.014 176.340 176.094 0.434 0.000 1.031 244 V CA -0.622 61.874 62.300 0.328 0.000 0.881 244 V CB 1.168 33.132 31.823 0.236 0.000 0.982 244 V HN 0.514 nan 8.190 nan 0.000 0.451 245 T N 1.923 116.700 114.554 0.372 0.000 2.841 245 T HA 0.816 5.154 4.350 -0.018 0.000 0.285 245 T C -0.564 174.257 174.700 0.202 0.000 0.991 245 T CA -0.544 61.730 62.100 0.289 0.000 0.966 245 T CB 1.723 70.720 68.868 0.216 0.000 0.962 245 T HN 0.948 nan 8.240 nan 0.000 0.438 246 A N 3.964 126.843 122.820 0.098 0.000 2.291 246 A HA 0.760 5.069 4.320 -0.018 0.000 0.311 246 A C -0.657 176.860 177.584 -0.112 0.000 1.224 246 A CA -0.838 51.147 52.037 -0.086 0.000 0.821 246 A CB 0.159 18.998 19.000 -0.268 0.000 1.172 246 A HN 0.815 nan 8.150 nan 0.000 0.494 247 I N 2.516 122.965 120.570 -0.202 0.000 2.378 247 I HA 0.443 4.602 4.170 -0.018 0.000 0.291 247 I C -0.718 175.318 176.117 -0.135 0.000 0.992 247 I CA -0.033 61.214 61.300 -0.088 0.000 1.154 247 I CB 1.090 38.992 38.000 -0.164 0.000 1.315 247 I HN 0.534 nan 8.210 nan 0.000 0.448 248 F N 3.442 123.399 119.950 0.011 0.000 2.422 248 F HA 0.579 5.095 4.527 -0.017 0.000 0.333 248 F C 1.279 177.119 175.800 0.067 0.000 1.095 248 F CA -0.659 57.405 58.000 0.106 0.000 1.038 248 F CB 1.799 40.899 39.000 0.168 0.000 1.156 248 F HN 0.697 nan 8.300 nan 0.000 0.483 249 G N 1.629 110.631 108.800 0.337 0.000 2.225 249 G HA2 -0.203 3.745 3.960 -0.018 0.000 0.264 249 G HA3 -0.203 3.745 3.960 -0.018 0.000 0.264 249 G C -0.480 174.492 174.900 0.121 0.000 1.060 249 G CA -0.224 45.022 45.100 0.243 0.000 0.833 249 G HN 0.542 nan 8.290 nan 0.000 0.498 250 V N 0.614 120.577 119.914 0.082 0.000 2.732 250 V HA 0.262 4.371 4.120 -0.018 0.000 0.297 250 V C 1.262 177.388 176.094 0.053 0.000 1.060 250 V CA -0.634 61.688 62.300 0.037 0.000 1.038 250 V CB 1.589 33.400 31.823 -0.021 0.000 1.003 250 V HN 0.581 nan 8.190 nan 0.000 0.481 251 N N 4.293 123.026 118.700 0.055 0.000 2.492 251 N HA 0.056 4.784 4.740 -0.018 0.000 0.262 251 N C -1.820 173.722 175.510 0.054 0.000 1.202 251 N CA -1.071 52.016 53.050 0.062 0.000 0.926 251 N CB 1.764 40.299 38.487 0.079 0.000 1.078 251 N HN 0.292 nan 8.380 nan 0.000 0.454 252 P HA -0.100 nan 4.420 nan 0.000 0.216 252 P C 1.043 178.372 177.300 0.049 0.000 1.153 252 P CA 1.675 64.802 63.100 0.045 0.000 0.858 252 P CB 0.132 31.855 31.700 0.039 0.000 0.789 253 T N -0.504 114.082 114.554 0.053 0.000 2.821 253 T HA -0.087 4.252 4.350 -0.018 0.000 0.267 253 T C 1.705 176.447 174.700 0.069 0.000 1.046 253 T CA 0.929 63.063 62.100 0.057 0.000 1.139 253 T CB -0.646 68.255 68.868 0.055 0.000 0.871 253 T HN -0.036 nan 8.240 nan 0.000 0.454 254 I N 1.714 122.329 120.570 0.076 0.000 2.252 254 I HA -0.069 4.090 4.170 -0.018 0.000 0.245 254 I C 2.933 179.098 176.117 0.080 0.000 1.102 254 I CA 1.026 62.374 61.300 0.080 0.000 1.385 254 I CB -1.604 36.439 38.000 0.073 0.000 1.064 254 I HN 0.182 nan 8.210 nan 0.000 0.414 255 A N 0.374 123.230 122.820 0.059 0.000 1.902 255 A HA -0.255 4.054 4.320 -0.018 0.000 0.217 255 A C 2.337 179.992 177.584 0.118 0.000 1.181 255 A CA 1.863 53.938 52.037 0.063 0.000 0.623 255 A CB -0.738 18.280 19.000 0.031 0.000 0.818 255 A HN 0.488 nan 8.150 nan 0.000 0.443 256 E N -0.717 119.536 120.200 0.089 0.000 2.204 256 E HA -0.111 4.228 4.350 -0.018 0.000 0.195 256 E C 1.659 178.314 176.600 0.092 0.000 0.990 256 E CA 0.986 57.435 56.400 0.082 0.000 0.821 256 E CB -0.292 29.442 29.700 0.057 0.000 0.750 256 E HN 0.532 nan 8.360 nan 0.000 0.477 257 G N -0.674 108.189 108.800 0.106 0.000 3.088 257 G HA2 -0.109 3.840 3.960 -0.018 0.000 0.217 257 G HA3 -0.109 3.840 3.960 -0.018 0.000 0.217 257 G C 0.895 175.872 174.900 0.129 0.000 1.159 257 G CA -0.282 44.875 45.100 0.095 0.000 0.760 257 G HN 0.257 nan 8.290 nan 0.000 0.550 258 F N 3.183 123.137 119.950 0.006 0.000 2.126 258 F HA -0.155 4.367 4.527 -0.008 0.000 0.299 258 F C 2.709 178.511 175.800 0.003 0.000 1.096 258 F CA 1.856 59.856 58.000 0.000 0.000 1.255 258 F CB -0.088 38.913 39.000 0.002 0.000 0.997 258 F HN 0.290 nan 8.300 nan 0.000 0.479 259 K N -0.851 119.486 120.400 -0.105 0.000 2.020 259 K HA -0.207 4.102 4.320 -0.018 0.000 0.212 259 K C 1.818 178.295 176.600 -0.205 0.000 1.050 259 K CA 2.323 58.482 56.287 -0.214 0.000 0.929 259 K CB -1.494 30.957 32.500 -0.083 0.000 0.714 259 K HN 0.204 nan 8.250 nan 0.000 0.443 260 T N 1.623 116.117 114.554 -0.100 0.000 2.788 260 T HA -0.016 4.323 4.350 -0.018 0.000 0.268 260 T C 1.868 176.533 174.700 -0.059 0.000 1.044 260 T CA 1.329 63.390 62.100 -0.066 0.000 1.139 260 T CB -0.238 68.618 68.868 -0.021 0.000 0.867 260 T HN 0.142 nan 8.240 nan 0.000 0.454 261 L N -0.075 121.112 121.223 -0.059 0.000 2.056 261 L HA 0.009 4.338 4.340 -0.018 0.000 0.207 261 L C 2.365 179.239 176.870 0.007 0.000 1.078 261 L CA 0.882 55.724 54.840 0.003 0.000 0.749 261 L CB -0.379 41.715 42.059 0.058 0.000 0.901 261 L HN 0.207 nan 8.230 nan 0.000 0.433 262 I N -0.637 119.792 120.570 -0.235 0.000 3.226 262 I HA -0.168 3.991 4.170 -0.018 0.000 0.277 262 I C 2.410 178.516 176.117 -0.018 0.000 1.243 262 I CA 0.932 62.120 61.300 -0.187 0.000 1.459 262 I CB -0.230 37.354 38.000 -0.694 0.000 1.093 262 I HN 0.232 nan 8.210 nan 0.000 0.453 263 Q N 1.044 120.787 119.800 -0.095 0.000 2.133 263 Q HA -0.210 4.119 4.340 -0.018 0.000 0.208 263 Q C -0.684 175.297 176.000 -0.033 0.000 0.991 263 Q CA 2.313 58.071 55.803 -0.076 0.000 0.867 263 Q CB -0.878 27.807 28.738 -0.087 0.000 0.911 263 Q HN 0.335 nan 8.270 nan 0.000 0.417 264 P HA -0.104 nan 4.420 nan 0.000 0.228 264 P C -0.071 177.052 177.300 -0.296 0.000 1.151 264 P CA 1.068 64.045 63.100 -0.205 0.000 0.770 264 P CB 0.004 31.505 31.700 -0.332 0.000 0.786 265 F N -1.534 118.418 119.950 0.004 0.000 2.721 265 F HA 0.218 4.739 4.527 -0.009 0.000 0.301 265 F C 1.166 177.009 175.800 0.071 0.000 1.096 265 F CA -0.471 57.581 58.000 0.087 0.000 1.308 265 F CB -0.199 38.914 39.000 0.188 0.000 1.086 265 F HN -0.168 nan 8.300 nan 0.000 0.587 266 I N -2.949 117.682 120.570 0.103 0.000 3.170 266 I HA 0.431 4.590 4.170 -0.018 0.000 0.312 266 I C 0.128 176.255 176.117 0.018 0.000 1.085 266 I CA -0.801 60.498 61.300 -0.001 0.000 0.999 266 I CB 1.129 39.028 38.000 -0.168 0.000 1.233 266 I HN -0.111 nan 8.210 nan 0.000 0.467 267 L N 0.220 121.469 121.223 0.043 0.000 2.609 267 L HA 0.381 4.710 4.340 -0.018 0.000 0.230 267 L C -0.543 176.398 176.870 0.118 0.000 1.064 267 L CA 0.224 55.107 54.840 0.072 0.000 0.873 267 L CB 0.393 42.507 42.059 0.092 0.000 1.139 267 L HN 0.707 nan 8.230 nan 0.000 0.490 268 Y N 0.327 120.594 120.300 -0.055 0.000 2.552 268 Y HA 0.681 5.220 4.550 -0.019 0.000 0.337 268 Y C -1.530 174.317 175.900 -0.089 0.000 1.094 268 Y CA -1.113 56.948 58.100 -0.065 0.000 1.028 268 Y CB 1.684 40.108 38.460 -0.062 0.000 1.321 268 Y HN -0.151 nan 8.280 nan 0.000 0.456 269 A N 4.345 126.632 122.820 -0.889 0.000 2.488 269 A HA 0.526 4.835 4.320 -0.018 0.000 0.295 269 A C -2.403 174.733 177.584 -0.745 0.000 1.045 269 A CA -0.532 51.124 52.037 -0.634 0.000 0.703 269 A CB 1.187 19.970 19.000 -0.362 0.000 1.271 269 A HN 0.821 nan 8.150 nan 0.000 0.400 270 H N 3.089 121.851 119.070 -0.513 0.000 2.860 270 H HA 0.639 5.184 4.556 -0.018 0.000 0.312 270 H C -1.705 173.629 175.328 0.010 0.000 0.995 270 H CA -0.416 55.497 56.048 -0.226 0.000 1.311 270 H CB 0.571 30.275 29.762 -0.097 0.000 1.478 270 H HN 0.570 nan 8.280 nan 0.000 0.508 271 I N 4.466 125.091 120.570 0.091 0.000 2.465 271 I HA 0.290 4.449 4.170 -0.018 0.000 0.291 271 I C -0.364 175.887 176.117 0.223 0.000 1.014 271 I CA -0.607 60.830 61.300 0.227 0.000 1.093 271 I CB 2.272 40.390 38.000 0.196 0.000 1.267 271 I HN 0.401 nan 8.210 nan 0.000 0.431 272 Q N 4.356 124.349 119.800 0.322 0.000 2.413 272 Q HA 0.668 4.997 4.340 -0.018 0.000 0.276 272 Q C -1.649 174.531 176.000 0.300 0.000 1.099 272 Q CA -0.717 55.278 55.803 0.320 0.000 0.814 272 Q CB 3.159 32.200 28.738 0.506 0.000 1.379 272 Q HN 0.628 nan 8.270 nan 0.000 0.436 273 C N 2.554 121.983 119.300 0.215 0.000 2.446 273 C HA 0.670 5.119 4.460 -0.018 0.000 0.329 273 C C -0.831 174.198 174.990 0.064 0.000 1.166 273 C CA -0.626 58.481 59.018 0.150 0.000 1.341 273 C CB 0.227 28.025 27.740 0.097 0.000 1.970 273 C HN 0.658 nan 8.230 nan 0.000 0.452 274 L N 2.577 123.814 121.223 0.023 0.000 2.409 274 L HA 0.504 4.833 4.340 -0.018 0.000 0.262 274 L C -0.822 176.011 176.870 -0.062 0.000 0.992 274 L CA -0.480 54.292 54.840 -0.113 0.000 0.817 274 L CB 1.951 43.769 42.059 -0.402 0.000 1.350 274 L HN 0.539 nan 8.230 nan 0.000 0.411 275 D N 1.189 121.551 120.400 -0.062 0.000 2.345 275 D HA 0.384 5.013 4.640 -0.018 0.000 0.247 275 D C -0.238 176.038 176.300 -0.039 0.000 1.108 275 D CA 0.026 54.010 54.000 -0.027 0.000 0.894 275 D CB 1.646 42.432 40.800 -0.023 0.000 1.203 275 D HN 0.604 nan 8.370 nan 0.000 0.430 276 C N -0.108 119.194 119.300 0.003 0.000 3.259 276 C HA 0.440 4.889 4.460 -0.018 0.000 0.328 276 C C 1.830 176.792 174.990 -0.048 0.000 1.425 276 C CA -0.853 58.152 59.018 -0.021 0.000 1.465 276 C CB 1.589 29.358 27.740 0.048 0.000 1.890 276 C HN 0.669 nan 8.230 nan 0.000 0.450 277 K N -0.242 120.048 120.400 -0.184 0.000 2.044 277 K HA -0.211 4.098 4.320 -0.018 0.000 0.224 277 K C 1.535 178.059 176.600 -0.126 0.000 1.056 277 K CA 2.978 59.085 56.287 -0.299 0.000 0.962 277 K CB -0.250 31.763 32.500 -0.811 0.000 0.730 277 K HN 0.866 nan 8.250 nan 0.000 0.453 278 W N -0.137 121.208 121.300 0.074 0.000 2.905 278 W HA 0.131 4.779 4.660 -0.019 0.000 0.251 278 W C 1.200 177.757 176.519 0.063 0.000 1.305 278 W CA 1.026 58.414 57.345 0.071 0.000 1.465 278 W CB -0.281 29.241 29.460 0.104 0.000 1.122 278 W HN 0.492 nan 8.180 nan 0.000 0.659 279 G N -0.614 108.331 108.800 0.243 0.000 2.240 279 G HA2 -0.032 3.916 3.960 -0.018 0.000 0.199 279 G HA3 -0.032 3.916 3.960 -0.018 0.000 0.199 279 G C -1.274 173.701 174.900 0.125 0.000 1.342 279 G CA -0.788 44.405 45.100 0.154 0.000 1.145 279 G HN -0.223 nan 8.290 nan 0.000 0.477 280 V N 1.364 121.335 119.914 0.095 0.000 2.614 280 V HA 0.529 4.638 4.120 -0.018 0.000 0.291 280 V C 0.580 176.711 176.094 0.062 0.000 1.049 280 V CA -0.209 62.130 62.300 0.064 0.000 1.038 280 V CB 1.315 33.162 31.823 0.041 0.000 0.980 280 V HN 0.664 nan 8.190 nan 0.000 0.481 281 L N 6.434 127.686 121.223 0.048 0.000 2.295 281 L HA 0.553 4.882 4.340 -0.018 0.000 0.281 281 L C -0.517 176.380 176.870 0.044 0.000 1.018 281 L CA -0.386 54.444 54.840 -0.017 0.000 0.841 281 L CB 0.875 42.939 42.059 0.009 0.000 1.218 281 L HN 0.555 nan 8.230 nan 0.000 0.424 282 I N 5.269 125.799 120.570 -0.066 0.000 2.395 282 I HA 0.204 4.363 4.170 -0.018 0.000 0.289 282 I C -0.523 175.585 176.117 -0.016 0.000 1.023 282 I CA -0.435 60.848 61.300 -0.029 0.000 1.350 282 I CB 1.619 39.487 38.000 -0.220 0.000 1.409 282 I HN 0.420 nan 8.210 nan 0.000 0.507 283 L N 7.513 128.800 121.223 0.106 0.000 2.349 283 L HA 0.855 5.184 4.340 -0.018 0.000 0.278 283 L C -0.714 176.338 176.870 0.303 0.000 0.996 283 L CA -0.098 54.819 54.840 0.128 0.000 0.825 283 L CB 1.377 43.350 42.059 -0.143 0.000 1.243 283 L HN 0.686 nan 8.230 nan 0.000 0.412 284 A N 4.655 127.668 122.820 0.322 0.000 2.520 284 A HA 0.704 5.013 4.320 -0.018 0.000 0.298 284 A C -2.025 175.674 177.584 0.191 0.000 1.051 284 A CA -0.548 51.678 52.037 0.316 0.000 0.690 284 A CB 1.483 20.692 19.000 0.348 0.000 1.281 284 A HN 0.758 nan 8.150 nan 0.000 0.402 285 L N 2.691 123.891 121.223 -0.039 0.000 2.272 285 L HA 0.766 5.095 4.340 -0.018 0.000 0.289 285 L C -1.210 175.627 176.870 -0.055 0.000 1.032 285 L CA -0.133 54.544 54.840 -0.272 0.000 0.810 285 L CB 0.471 41.910 42.059 -1.033 0.000 1.205 285 L HN 0.596 nan 8.230 nan 0.000 0.422 286 L N 5.209 126.458 121.223 0.044 0.000 2.381 286 L HA 0.645 4.974 4.340 -0.018 0.000 0.268 286 L C -0.400 176.516 176.870 0.076 0.000 0.997 286 L CA -0.828 53.998 54.840 -0.023 0.000 0.818 286 L CB 2.079 44.013 42.059 -0.209 0.000 1.310 286 L HN 0.595 nan 8.230 nan 0.000 0.416 287 R N 1.853 122.383 120.500 0.051 0.000 2.371 287 R HA 0.420 4.749 4.340 -0.018 0.000 0.312 287 R C -1.474 174.872 176.300 0.077 0.000 0.980 287 R CA -0.463 55.728 56.100 0.153 0.000 0.867 287 R CB 0.733 31.149 30.300 0.194 0.000 1.163 287 R HN 0.422 nan 8.270 nan 0.000 0.492 288 Y N 2.610 123.034 120.300 0.207 0.000 2.326 288 Y HA 0.107 4.646 4.550 -0.018 0.000 0.333 288 Y C 1.454 177.443 175.900 0.149 0.000 1.240 288 Y CA -0.004 58.207 58.100 0.185 0.000 1.365 288 Y CB 1.091 39.675 38.460 0.206 0.000 1.289 288 Y HN 0.494 nan 8.280 nan 0.000 0.548 289 K N 0.507 121.087 120.400 0.299 0.000 2.097 289 K HA -0.021 4.287 4.320 -0.018 0.000 0.205 289 K C -0.188 176.519 176.600 0.179 0.000 1.050 289 K CA 0.989 57.388 56.287 0.186 0.000 0.938 289 K CB -0.059 32.523 32.500 0.137 0.000 0.718 289 K HN 0.439 nan 8.250 nan 0.000 0.442 290 C N 0.564 119.994 119.300 0.218 0.000 2.561 290 C HA 0.482 4.931 4.460 -0.018 0.000 0.319 290 C C 0.686 175.774 174.990 0.165 0.000 1.198 290 C CA -1.594 57.517 59.018 0.156 0.000 1.665 290 C CB 1.118 28.928 27.740 0.117 0.000 2.258 290 C HN 0.465 nan 8.230 nan 0.000 0.493 291 G N 2.226 111.105 108.800 0.131 0.000 2.432 291 G HA2 0.429 4.377 3.960 -0.018 0.000 0.239 291 G HA3 0.429 4.377 3.960 -0.018 0.000 0.239 291 G C -0.647 174.314 174.900 0.101 0.000 1.291 291 G CA 0.068 45.253 45.100 0.142 0.000 0.863 291 G HN 0.783 nan 8.290 nan 0.000 0.560 292 K N 0.275 120.764 120.400 0.149 0.000 2.482 292 K HA 0.515 4.824 4.320 -0.018 0.000 0.257 292 K C -0.114 176.573 176.600 0.144 0.000 0.969 292 K CA -0.723 55.571 56.287 0.011 0.000 0.842 292 K CB 2.179 34.486 32.500 -0.321 0.000 1.359 292 K HN 0.645 nan 8.250 nan 0.000 0.441 293 S N -0.039 115.654 115.700 -0.012 0.000 2.693 293 S HA 0.266 4.725 4.470 -0.018 0.000 0.276 293 S C 1.049 175.473 174.600 -0.294 0.000 1.192 293 S CA -0.722 57.501 58.200 0.038 0.000 0.994 293 S CB 1.826 65.029 63.200 0.004 0.000 1.012 293 S HN 0.800 nan 8.310 nan 0.000 0.550 294 R N -0.590 119.746 120.500 -0.274 0.000 2.091 294 R HA -0.108 4.221 4.340 -0.018 0.000 0.238 294 R C 2.047 178.114 176.300 -0.387 0.000 1.136 294 R CA 1.469 57.223 56.100 -0.575 0.000 0.959 294 R CB -0.622 29.584 30.300 -0.157 0.000 0.856 294 R HN 0.686 nan 8.270 nan 0.000 0.437 295 L N 0.670 121.765 121.223 -0.213 0.000 2.046 295 L HA -0.115 4.214 4.340 -0.018 0.000 0.208 295 L C 1.930 178.682 176.870 -0.197 0.000 1.077 295 L CA 2.097 56.839 54.840 -0.163 0.000 0.747 295 L CB -0.706 41.295 42.059 -0.096 0.000 0.896 295 L HN 0.146 nan 8.230 nan 0.000 0.432 296 T N -1.233 113.187 114.554 -0.222 0.000 2.821 296 T HA -0.136 4.203 4.350 -0.018 0.000 0.267 296 T C 1.982 176.488 174.700 -0.323 0.000 1.046 296 T CA 1.483 63.445 62.100 -0.229 0.000 1.139 296 T CB -0.313 68.433 68.868 -0.204 0.000 0.871 296 T HN 0.196 nan 8.240 nan 0.000 0.454 297 V N 1.696 121.325 119.914 -0.474 0.000 2.295 297 V HA -0.165 3.944 4.120 -0.018 0.000 0.246 297 V C 2.896 178.811 176.094 -0.299 0.000 1.049 297 V CA 1.739 63.729 62.300 -0.517 0.000 1.024 297 V CB -1.188 30.159 31.823 -0.794 0.000 0.648 297 V HN 0.523 nan 8.190 nan 0.000 0.447 298 A N -0.192 122.468 122.820 -0.267 0.000 1.902 298 A HA -0.251 4.058 4.320 -0.018 0.000 0.217 298 A C 2.269 179.773 177.584 -0.134 0.000 1.181 298 A CA 2.038 53.975 52.037 -0.167 0.000 0.623 298 A CB -0.443 18.470 19.000 -0.145 0.000 0.818 298 A HN 0.572 nan 8.150 nan 0.000 0.443 299 K N -0.803 119.511 120.400 -0.143 0.000 2.057 299 K HA -0.098 4.211 4.320 -0.018 0.000 0.207 299 K C 2.144 178.673 176.600 -0.118 0.000 1.049 299 K CA 1.144 57.365 56.287 -0.110 0.000 0.931 299 K CB -0.466 31.973 32.500 -0.102 0.000 0.714 299 K HN 0.463 nan 8.250 nan 0.000 0.440 300 G N 1.493 110.192 108.800 -0.168 0.000 2.418 300 G HA2 -0.207 3.742 3.960 -0.018 0.000 0.217 300 G HA3 -0.207 3.742 3.960 -0.018 0.000 0.217 300 G C 1.502 176.307 174.900 -0.159 0.000 1.158 300 G CA 0.504 45.475 45.100 -0.215 0.000 0.771 300 G HN 0.078 nan 8.290 nan 0.000 0.545 301 L N 0.624 121.784 121.223 -0.105 0.000 2.093 301 L HA -0.049 4.280 4.340 -0.018 0.000 0.208 301 L C 3.161 179.986 176.870 -0.075 0.000 1.085 301 L CA 0.982 55.793 54.840 -0.048 0.000 0.755 301 L CB -0.368 41.669 42.059 -0.037 0.000 0.904 301 L HN 0.173 nan 8.230 nan 0.000 0.435 302 S N -0.701 114.953 115.700 -0.077 0.000 2.368 302 S HA -0.174 4.285 4.470 -0.018 0.000 0.225 302 S C 2.018 176.588 174.600 -0.050 0.000 1.030 302 S CA 1.838 60.002 58.200 -0.059 0.000 0.999 302 S CB -0.232 62.941 63.200 -0.045 0.000 0.844 302 S HN 0.432 nan 8.310 nan 0.000 0.459 303 T N 2.610 117.136 114.554 -0.047 0.000 2.746 303 T HA 0.029 4.368 4.350 -0.018 0.000 0.267 303 T C 1.672 176.334 174.700 -0.062 0.000 1.039 303 T CA 0.986 63.078 62.100 -0.013 0.000 1.142 303 T CB -0.307 68.553 68.868 -0.013 0.000 0.866 303 T HN 0.273 nan 8.240 nan 0.000 0.444 304 L N -0.108 121.054 121.223 -0.102 0.000 2.179 304 L HA 0.171 4.500 4.340 -0.018 0.000 0.208 304 L C 1.935 178.612 176.870 -0.323 0.000 1.096 304 L CA 0.892 55.661 54.840 -0.119 0.000 0.779 304 L CB -0.224 41.851 42.059 0.026 0.000 0.922 304 L HN 0.235 nan 8.230 nan 0.000 0.443 305 L N -2.141 118.888 121.223 -0.323 0.000 2.664 305 L HA 0.179 4.508 4.340 -0.018 0.000 0.233 305 L C 0.132 176.803 176.870 -0.333 0.000 1.113 305 L CA -0.108 54.526 54.840 -0.344 0.000 0.896 305 L CB -0.141 41.801 42.059 -0.195 0.000 1.163 305 L HN 0.275 nan 8.230 nan 0.000 0.497 306 H N -1.665 117.405 119.070 -0.000 0.000 2.839 306 H HA -0.110 4.435 4.556 -0.018 0.000 0.298 306 H C -0.542 174.776 175.328 -0.017 0.000 1.224 306 H CA -0.165 55.880 56.048 -0.005 0.000 1.144 306 H CB -1.825 27.939 29.762 0.004 0.000 1.372 306 H HN 0.091 nan 8.280 nan 0.000 0.408 307 V N 1.214 121.144 119.914 0.028 0.000 2.656 307 V HA 0.407 4.516 4.120 -0.018 0.000 0.307 307 V C -1.786 174.294 176.094 -0.023 0.000 1.051 307 V CA -1.674 60.624 62.300 -0.004 0.000 0.893 307 V CB 2.327 34.134 31.823 -0.027 0.000 0.999 307 V HN 0.021 nan 8.190 nan 0.000 0.426 308 P HA 0.163 nan 4.420 nan 0.000 0.276 308 P C 0.372 177.637 177.300 -0.060 0.000 1.252 308 P CA -0.165 62.906 63.100 -0.047 0.000 0.802 308 P CB 1.348 33.014 31.700 -0.057 0.000 1.035 309 E N 0.208 120.371 120.200 -0.062 0.000 2.274 309 E HA -0.119 4.220 4.350 -0.018 0.000 0.194 309 E C 1.282 177.836 176.600 -0.077 0.000 0.996 309 E CA 1.355 57.715 56.400 -0.066 0.000 0.840 309 E CB -0.299 29.360 29.700 -0.068 0.000 0.772 309 E HN 0.518 nan 8.360 nan 0.000 0.491 310 T N -2.223 112.277 114.554 -0.091 0.000 3.098 310 T HA -0.060 4.279 4.350 -0.018 0.000 0.266 310 T C 1.363 175.960 174.700 -0.171 0.000 1.145 310 T CA 0.469 62.498 62.100 -0.120 0.000 1.092 310 T CB -0.303 68.493 68.868 -0.120 0.000 0.908 310 T HN 0.132 nan 8.240 nan 0.000 0.526 311 C N 1.652 120.865 119.300 -0.145 0.000 2.638 311 C HA 0.611 5.060 4.460 -0.018 0.000 0.282 311 C C 0.096 175.097 174.990 0.019 0.000 1.473 311 C CA -0.943 57.977 59.018 -0.163 0.000 1.781 311 C CB -1.712 25.935 27.740 -0.154 0.000 2.780 311 C HN 0.579 nan 8.230 nan 0.000 0.531 312 M N 0.384 119.982 119.600 -0.004 0.000 2.501 312 M HA 0.506 4.975 4.480 -0.018 0.000 0.293 312 M C -1.204 175.107 176.300 0.018 0.000 1.192 312 M CA -0.299 55.051 55.300 0.083 0.000 0.886 312 M CB 2.120 34.728 32.600 0.015 0.000 1.710 312 M HN -0.076 nan 8.290 nan 0.000 0.457 313 L N 3.986 125.234 121.223 0.042 0.000 2.316 313 L HA 0.629 4.958 4.340 -0.018 0.000 0.280 313 L C -1.246 175.661 176.870 0.061 0.000 1.006 313 L CA -0.353 54.428 54.840 -0.099 0.000 0.836 313 L CB 1.102 42.817 42.059 -0.574 0.000 1.221 313 L HN 0.635 nan 8.230 nan 0.000 0.418 314 I N 3.920 124.580 120.570 0.150 0.000 2.439 314 I HA 0.440 4.599 4.170 -0.018 0.000 0.285 314 I C -0.590 175.771 176.117 0.407 0.000 1.021 314 I CA -0.300 61.152 61.300 0.254 0.000 1.091 314 I CB 2.009 40.039 38.000 0.049 0.000 1.242 314 I HN 0.613 nan 8.210 nan 0.000 0.439 315 Q N 8.091 128.231 119.800 0.567 0.000 2.472 315 Q HA 0.489 4.818 4.340 -0.018 0.000 0.281 315 Q C -2.829 173.342 176.000 0.285 0.000 0.997 315 Q CA -1.759 54.326 55.803 0.469 0.000 0.828 315 Q CB 3.497 32.410 28.738 0.291 0.000 1.443 315 Q HN 0.183 nan 8.270 nan 0.000 0.390 316 P HA 0.168 nan 4.420 nan 0.000 0.268 316 P C -2.598 174.563 177.300 -0.231 0.000 1.205 316 P CA -0.960 61.892 63.100 -0.413 0.000 0.771 316 P CB 0.000 31.346 31.700 -0.590 0.000 0.858 317 P HA 0.156 nan 4.420 nan 0.000 0.274 317 P C -0.296 176.817 177.300 -0.312 0.000 1.237 317 P CA -0.147 62.845 63.100 -0.181 0.000 0.793 317 P CB 0.579 32.173 31.700 -0.177 0.000 0.977 318 K N 1.542 121.812 120.400 -0.217 0.000 2.368 318 K HA 0.186 4.494 4.320 -0.018 0.000 0.282 318 K C 0.803 177.152 176.600 -0.418 0.000 1.035 318 K CA -0.100 56.045 56.287 -0.237 0.000 0.973 318 K CB 0.202 32.636 32.500 -0.110 0.000 0.957 318 K HN 0.432 nan 8.250 nan 0.000 0.474 319 L N 2.792 123.738 121.223 -0.462 0.000 2.664 319 L HA 0.156 4.484 4.340 -0.018 0.000 0.233 319 L C 1.156 177.916 176.870 -0.183 0.000 1.113 319 L CA 0.248 54.723 54.840 -0.608 0.000 0.896 319 L CB 0.155 41.827 42.059 -0.645 0.000 1.163 319 L HN 0.461 nan 8.230 nan 0.000 0.497 320 R N -0.778 119.658 120.500 -0.106 0.000 2.613 320 R HA 0.192 4.521 4.340 -0.018 0.000 0.361 320 R C 0.298 176.605 176.300 0.013 0.000 1.072 320 R CA -0.082 56.004 56.100 -0.025 0.000 1.089 320 R CB 1.063 31.336 30.300 -0.046 0.000 1.343 320 R HN -0.056 nan 8.270 nan 0.000 0.571 321 S N 0.615 116.339 115.700 0.041 0.000 2.422 321 S HA 0.111 4.570 4.470 -0.018 0.000 0.308 321 S C 1.264 175.928 174.600 0.106 0.000 1.097 321 S CA -0.616 57.618 58.200 0.056 0.000 1.099 321 S CB 1.223 64.446 63.200 0.038 0.000 0.976 321 S HN 0.348 nan 8.310 nan 0.000 0.471 322 S N 4.441 120.187 115.700 0.076 0.000 2.423 322 S HA -0.075 4.384 4.470 -0.018 0.000 0.231 322 S C 1.656 176.308 174.600 0.086 0.000 1.014 322 S CA 1.058 59.306 58.200 0.079 0.000 0.965 322 S CB -0.508 62.720 63.200 0.046 0.000 0.785 322 S HN 0.553 nan 8.310 nan 0.000 0.495 323 V N 2.346 122.302 119.914 0.069 0.000 2.358 323 V HA -0.043 4.066 4.120 -0.018 0.000 0.246 323 V C 3.130 179.272 176.094 0.079 0.000 1.047 323 V CA 1.605 63.943 62.300 0.062 0.000 1.035 323 V CB -1.410 30.431 31.823 0.031 0.000 0.658 323 V HN 0.653 nan 8.190 nan 0.000 0.452 324 A N -0.005 122.866 122.820 0.086 0.000 1.898 324 A HA -0.051 4.258 4.320 -0.018 0.000 0.216 324 A C 2.415 180.148 177.584 0.249 0.000 1.181 324 A CA 1.894 53.988 52.037 0.095 0.000 0.620 324 A CB -0.731 18.361 19.000 0.154 0.000 0.819 324 A HN 0.544 nan 8.150 nan 0.000 0.442 325 A N -0.473 122.547 122.820 0.334 0.000 1.902 325 A HA -0.055 4.254 4.320 -0.018 0.000 0.217 325 A C 2.107 179.848 177.584 0.261 0.000 1.181 325 A CA 1.748 54.002 52.037 0.361 0.000 0.623 325 A CB -0.608 18.546 19.000 0.257 0.000 0.818 325 A HN 0.622 nan 8.150 nan 0.000 0.443 326 L N -1.605 119.731 121.223 0.187 0.000 2.083 326 L HA -0.135 4.194 4.340 -0.018 0.000 0.209 326 L C 2.258 179.237 176.870 0.182 0.000 1.083 326 L CA 2.242 57.192 54.840 0.182 0.000 0.752 326 L CB -0.966 41.170 42.059 0.128 0.000 0.899 326 L HN 0.543 nan 8.230 nan 0.000 0.433 327 Y N -1.069 119.224 120.300 -0.011 0.000 2.097 327 Y HA -0.296 4.243 4.550 -0.018 0.000 0.282 327 Y C 2.110 177.954 175.900 -0.092 0.000 1.152 327 Y CA 2.131 60.144 58.100 -0.146 0.000 1.136 327 Y CB -0.752 37.464 38.460 -0.407 0.000 0.975 327 Y HN 0.242 nan 8.280 nan 0.000 0.498 328 W N -1.528 119.841 121.300 0.114 0.000 2.358 328 W HA -0.230 4.420 4.660 -0.015 0.000 0.303 328 W C 2.376 178.941 176.519 0.076 0.000 1.208 328 W CA 1.216 58.526 57.345 -0.058 0.000 1.274 328 W CB -1.001 28.431 29.460 -0.047 0.000 1.138 328 W HN 0.167 nan 8.180 nan 0.000 0.515 329 Y N 1.571 121.986 120.300 0.192 0.000 2.097 329 Y HA -0.278 4.260 4.550 -0.019 0.000 0.282 329 Y C 2.607 178.553 175.900 0.078 0.000 1.152 329 Y CA 1.903 60.073 58.100 0.117 0.000 1.136 329 Y CB -0.643 37.855 38.460 0.063 0.000 0.975 329 Y HN -0.281 nan 8.280 nan 0.000 0.498 330 R N -0.076 120.425 120.500 0.002 0.000 2.073 330 R HA -0.112 4.217 4.340 -0.018 0.000 0.234 330 R C 2.538 178.756 176.300 -0.137 0.000 1.134 330 R CA 2.152 58.180 56.100 -0.119 0.000 0.952 330 R CB -1.274 29.007 30.300 -0.032 0.000 0.850 330 R HN 0.606 nan 8.270 nan 0.000 0.433 331 T N -3.140 111.330 114.554 -0.140 0.000 2.962 331 T HA -0.019 4.320 4.350 -0.018 0.000 0.270 331 T C 2.004 176.725 174.700 0.034 0.000 1.088 331 T CA 1.078 63.130 62.100 -0.079 0.000 1.127 331 T CB -0.469 68.295 68.868 -0.173 0.000 0.883 331 T HN 0.307 nan 8.240 nan 0.000 0.493 332 G N 1.457 110.340 108.800 0.138 0.000 2.403 332 G HA2 0.033 3.982 3.960 -0.018 0.000 0.216 332 G HA3 0.033 3.982 3.960 -0.018 0.000 0.216 332 G C 1.498 176.325 174.900 -0.122 0.000 1.154 332 G CA 0.489 45.596 45.100 0.012 0.000 0.784 332 G HN 0.566 nan 8.290 nan 0.000 0.538 333 I N 0.827 121.279 120.570 -0.196 0.000 2.315 333 I HA -0.033 4.126 4.170 -0.018 0.000 0.248 333 I C 1.796 177.834 176.117 -0.132 0.000 1.117 333 I CA 0.141 61.316 61.300 -0.208 0.000 1.404 333 I CB -0.182 37.639 38.000 -0.299 0.000 1.071 333 I HN 0.127 nan 8.210 nan 0.000 0.419 334 S N 1.060 116.691 115.700 -0.114 0.000 2.572 334 S HA -0.019 4.440 4.470 -0.018 0.000 0.279 334 S C 0.871 175.426 174.600 -0.075 0.000 1.341 334 S CA -0.276 57.876 58.200 -0.081 0.000 1.043 334 S CB 0.634 63.795 63.200 -0.066 0.000 0.887 334 S HN 0.218 nan 8.310 nan 0.000 0.516 335 N N 2.331 120.996 118.700 -0.058 0.000 2.521 335 N HA 0.051 4.780 4.740 -0.018 0.000 0.188 335 N C 1.391 176.875 175.510 -0.042 0.000 1.146 335 N CA 0.715 53.734 53.050 -0.052 0.000 0.893 335 N CB -0.497 37.966 38.487 -0.040 0.000 0.975 335 N HN 0.763 nan 8.380 nan 0.000 0.451 336 I N -2.741 117.807 120.570 -0.035 0.000 2.830 336 I HA 0.031 4.190 4.170 -0.018 0.000 0.263 336 I C 0.276 176.393 176.117 0.001 0.000 1.230 336 I CA 0.092 61.385 61.300 -0.012 0.000 1.480 336 I CB -0.333 37.667 38.000 -0.000 0.000 1.095 336 I HN 0.022 nan 8.210 nan 0.000 0.455 337 S N 0.690 116.361 115.700 -0.049 0.000 2.578 337 S HA 0.499 4.958 4.470 -0.018 0.000 0.301 337 S C -0.520 173.998 174.600 -0.137 0.000 1.091 337 S CA -0.773 57.365 58.200 -0.103 0.000 1.032 337 S CB 1.972 64.982 63.200 -0.316 0.000 1.064 337 S HN 0.310 nan 8.310 nan 0.000 0.508 338 E N 1.188 121.312 120.200 -0.127 0.000 2.092 338 E HA 0.524 4.863 4.350 -0.018 0.000 0.271 338 E C -1.274 175.208 176.600 -0.196 0.000 0.919 338 E CA -0.694 55.636 56.400 -0.118 0.000 0.760 338 E CB 1.725 31.392 29.700 -0.056 0.000 1.106 338 E HN 0.440 nan 8.360 nan 0.000 0.408 339 V N 4.915 124.704 119.914 -0.209 0.000 2.555 339 V HA 0.575 4.683 4.120 -0.018 0.000 0.302 339 V C -0.032 175.947 176.094 -0.192 0.000 1.038 339 V CA -0.694 61.453 62.300 -0.255 0.000 0.887 339 V CB 1.391 33.094 31.823 -0.200 0.000 0.991 339 V HN 0.683 nan 8.190 nan 0.000 0.434 340 M N 2.823 122.268 119.600 -0.258 0.000 2.470 340 M HA 0.911 5.380 4.480 -0.018 0.000 0.285 340 M C -0.134 176.101 176.300 -0.108 0.000 1.213 340 M CA -0.065 55.145 55.300 -0.150 0.000 0.901 340 M CB 2.336 34.851 32.600 -0.143 0.000 1.718 340 M HN 1.221 nan 8.290 nan 0.000 0.469 341 G N 1.598 110.406 108.800 0.013 0.000 2.685 341 G HA2 -0.118 3.831 3.960 -0.018 0.000 0.387 341 G HA3 -0.118 3.831 3.960 -0.018 0.000 0.387 341 G C -1.714 173.314 174.900 0.213 0.000 1.324 341 G CA -0.165 45.001 45.100 0.109 0.000 0.878 341 G HN 1.120 nan 8.290 nan 0.000 0.527 342 D N 0.372 120.874 120.400 0.171 0.000 2.295 342 D HA 0.530 5.159 4.640 -0.018 0.000 0.248 342 D C 1.056 177.308 176.300 -0.081 0.000 1.154 342 D CA 0.270 54.306 54.000 0.060 0.000 0.857 342 D CB 0.509 41.313 40.800 0.007 0.000 1.117 342 D HN 0.512 nan 8.370 nan 0.000 0.468 343 T N 5.821 120.269 114.554 -0.177 0.000 2.867 343 T HA 0.148 4.487 4.350 -0.018 0.000 0.297 343 T C -2.149 172.203 174.700 -0.580 0.000 0.989 343 T CA -0.718 61.045 62.100 -0.560 0.000 1.159 343 T CB 0.675 69.395 68.868 -0.248 0.000 0.928 343 T HN 0.344 nan 8.240 nan 0.000 0.538 344 P HA 0.029 nan 4.420 nan 0.000 0.265 344 P C 0.865 177.844 177.300 -0.535 0.000 1.187 344 P CA -0.038 62.672 63.100 -0.649 0.000 0.766 344 P CB 0.531 31.663 31.700 -0.946 0.000 0.820 345 E N 3.901 123.951 120.200 -0.249 0.000 2.118 345 E HA -0.191 4.148 4.350 -0.018 0.000 0.195 345 E C 1.311 177.860 176.600 -0.086 0.000 0.992 345 E CA 1.164 57.489 56.400 -0.126 0.000 0.804 345 E CB -0.239 29.452 29.700 -0.015 0.000 0.741 345 E HN 0.619 nan 8.360 nan 0.000 0.458 346 W N 0.392 121.650 121.300 -0.069 0.000 2.392 346 W HA -0.115 4.534 4.660 -0.018 0.000 0.279 346 W C 1.554 178.056 176.519 -0.027 0.000 1.225 346 W CA 0.333 57.650 57.345 -0.046 0.000 1.233 346 W CB -0.811 28.623 29.460 -0.044 0.000 1.122 346 W HN 0.063 nan 8.180 nan 0.000 0.561 347 I N 1.441 121.676 120.570 -0.559 0.000 2.286 347 I HA -0.289 3.870 4.170 -0.018 0.000 0.245 347 I C 2.829 178.831 176.117 -0.192 0.000 1.104 347 I CA 1.586 62.637 61.300 -0.414 0.000 1.397 347 I CB -0.471 37.148 38.000 -0.635 0.000 1.072 347 I HN -0.004 nan 8.210 nan 0.000 0.417 348 Q N 0.434 120.109 119.800 -0.208 0.000 2.050 348 Q HA -0.188 4.141 4.340 -0.018 0.000 0.202 348 Q C 2.378 178.305 176.000 -0.121 0.000 0.980 348 Q CA 1.406 57.111 55.803 -0.164 0.000 0.840 348 Q CB -0.170 28.491 28.738 -0.128 0.000 0.898 348 Q HN 0.442 nan 8.270 nan 0.000 0.424 349 R N 0.057 120.522 120.500 -0.059 0.000 2.075 349 R HA -0.055 4.274 4.340 -0.018 0.000 0.232 349 R C 2.055 178.349 176.300 -0.010 0.000 1.126 349 R CA 0.861 56.948 56.100 -0.021 0.000 0.963 349 R CB -0.089 30.224 30.300 0.021 0.000 0.858 349 R HN 0.188 nan 8.270 nan 0.000 0.435 350 L N 0.629 121.868 121.223 0.028 0.000 2.395 350 L HA 0.022 4.351 4.340 -0.018 0.000 0.218 350 L C 0.494 177.366 176.870 0.002 0.000 1.130 350 L CA 1.032 55.901 54.840 0.048 0.000 0.826 350 L CB -0.735 41.407 42.059 0.138 0.000 0.941 350 L HN 0.087 nan 8.230 nan 0.000 0.451 351 T N 2.163 116.673 114.554 -0.074 0.000 2.769 351 T HA 0.258 4.597 4.350 -0.018 0.000 0.293 351 T C 0.592 175.207 174.700 -0.142 0.000 0.931 351 T CA 0.066 62.073 62.100 -0.154 0.000 1.139 351 T CB 0.611 69.218 68.868 -0.435 0.000 0.881 351 T HN -0.041 nan 8.240 nan 0.000 0.532 352 I N 5.018 125.544 120.570 -0.074 0.000 2.365 352 I HA 0.280 4.439 4.170 -0.018 0.000 0.291 352 I C 0.516 176.606 176.117 -0.045 0.000 1.004 352 I CA -0.511 60.761 61.300 -0.048 0.000 1.311 352 I CB 0.926 38.919 38.000 -0.012 0.000 1.401 352 I HN 0.543 nan 8.210 nan 0.000 0.491 353 I N 2.569 123.115 120.570 -0.041 0.000 4.701 353 I HA 0.283 4.442 4.170 -0.018 0.000 0.247 353 I C 0.423 176.540 176.117 -0.001 0.000 0.922 353 I CA 0.212 61.500 61.300 -0.019 0.000 2.200 353 I CB -0.210 37.771 38.000 -0.032 0.000 1.517 353 I HN 0.624 nan 8.210 nan 0.000 0.478 354 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 354 Q HA 0.000 4.329 4.340 -0.018 0.000 0.214 354 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 354 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 354 Q HN 0.000 nan 8.270 nan 0.000 0.481