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 3gqu_1_A DATA FIRST_RESID 241 DATA SEQUENCE GGLEDYIDKA MDDVAPNLKA LVGAKLGARL ISLAGGLKEL AMLPSSTIQV DATA SEQUENCE LGAXXXXXXX XXXXXXXXXH GVIYQYPAIN RSPWWQRGKI ARALAGKLAI DATA SEQUENCE AARVDYFSGE YIAEELKKEL EARIKEIKEK YPR 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 241 G HA2 0.000 nan 3.960 nan 0.000 0.244 241 G HA3 0.000 4.102 3.960 0.236 0.000 0.244 241 G C 0.000 174.772 174.900 -0.213 0.000 0.946 241 G CA 0.000 44.927 45.100 -0.288 0.000 0.502 242 G N 0.561 109.267 108.800 -0.157 0.000 2.537 242 G HA2 0.463 4.565 3.960 0.236 0.000 0.273 242 G HA3 0.463 4.565 3.960 0.236 0.000 0.273 242 G C 1.265 176.213 174.900 0.081 0.000 1.189 242 G CA -0.575 44.516 45.100 -0.015 0.000 0.881 242 G HN 0.682 nan 8.290 nan 0.000 0.535 243 L N -0.228 121.113 121.223 0.196 0.000 1.991 243 L HA -0.208 4.273 4.340 0.236 0.000 0.221 243 L C 2.766 179.750 176.870 0.191 0.000 1.079 243 L CA 2.577 57.567 54.840 0.250 0.000 0.778 243 L CB -0.241 41.892 42.059 0.124 0.000 0.893 243 L HN 0.912 nan 8.230 nan 0.000 0.437 244 E N -0.151 120.104 120.200 0.092 0.000 2.130 244 E HA -0.285 4.206 4.350 0.236 0.000 0.196 244 E C 1.775 178.394 176.600 0.033 0.000 0.998 244 E CA 1.832 58.266 56.400 0.056 0.000 0.806 244 E CB -0.115 29.602 29.700 0.029 0.000 0.738 244 E HN 0.730 nan 8.360 nan 0.000 0.459 245 D N -0.482 119.903 120.400 -0.025 0.000 2.144 245 D HA -0.163 4.618 4.640 0.236 0.000 0.200 245 D C 1.752 178.002 176.300 -0.082 0.000 0.978 245 D CA 1.256 55.199 54.000 -0.096 0.000 0.833 245 D CB -0.919 39.762 40.800 -0.198 0.000 0.961 245 D HN 0.346 nan 8.370 nan 0.000 0.470 246 Y N 0.133 120.436 120.300 0.005 0.000 2.165 246 Y HA -0.061 4.491 4.550 0.003 0.000 0.286 246 Y C 2.589 178.493 175.900 0.006 0.000 1.155 246 Y CA 1.201 59.304 58.100 0.005 0.000 1.164 246 Y CB -0.043 38.419 38.460 0.004 0.000 0.978 246 Y HN 0.185 nan 8.280 nan 0.000 0.513 247 I N -0.712 119.962 120.570 0.174 0.000 2.406 247 I HA -0.243 4.069 4.170 0.236 0.000 0.249 247 I C 2.301 178.459 176.117 0.069 0.000 1.122 247 I CA 1.108 62.471 61.300 0.104 0.000 1.431 247 I CB -0.370 37.680 38.000 0.082 0.000 1.087 247 I HN 0.320 nan 8.210 nan 0.000 0.424 248 D N 1.972 122.403 120.400 0.053 0.000 2.104 248 D HA -0.252 4.530 4.640 0.236 0.000 0.194 248 D C 2.259 178.577 176.300 0.031 0.000 0.994 248 D CA 2.276 56.296 54.000 0.033 0.000 0.830 248 D CB 0.355 41.163 40.800 0.014 0.000 0.959 248 D HN 0.262 nan 8.370 nan 0.000 0.452 249 K N 0.934 121.353 120.400 0.032 0.000 2.026 249 K HA -0.001 4.461 4.320 0.236 0.000 0.208 249 K C 2.361 178.989 176.600 0.047 0.000 1.048 249 K CA 1.755 58.062 56.287 0.032 0.000 0.929 249 K CB -1.323 31.195 32.500 0.030 0.000 0.713 249 K HN 0.314 nan 8.250 nan 0.000 0.439 250 A N 0.809 123.670 122.820 0.068 0.000 1.917 250 A HA -0.170 4.291 4.320 0.236 0.000 0.219 250 A C 2.464 180.076 177.584 0.045 0.000 1.182 250 A CA 2.186 54.258 52.037 0.059 0.000 0.633 250 A CB -0.410 18.628 19.000 0.064 0.000 0.819 250 A HN 0.515 nan 8.150 nan 0.000 0.448 251 M N -0.330 119.296 119.600 0.045 0.000 2.213 251 M HA -0.131 4.490 4.480 0.236 0.000 0.263 251 M C 1.274 177.601 176.300 0.044 0.000 1.062 251 M CA 1.276 56.601 55.300 0.042 0.000 1.105 251 M CB -1.321 31.304 32.600 0.042 0.000 1.385 251 M HN 0.355 nan 8.290 nan 0.000 0.417 252 D N 0.764 121.187 120.400 0.038 0.000 2.182 252 D HA -0.153 4.629 4.640 0.236 0.000 0.201 252 D C 1.455 177.774 176.300 0.032 0.000 0.986 252 D CA 1.169 55.187 54.000 0.031 0.000 0.847 252 D CB -0.062 40.748 40.800 0.016 0.000 0.942 252 D HN 0.363 nan 8.370 nan 0.000 0.467 253 D N -0.885 119.535 120.400 0.033 0.000 2.323 253 D HA 0.005 4.787 4.640 0.236 0.000 0.218 253 D C 2.200 178.520 176.300 0.034 0.000 0.973 253 D CA 0.247 54.265 54.000 0.030 0.000 0.890 253 D CB 0.316 41.132 40.800 0.027 0.000 1.011 253 D HN 0.070 nan 8.370 nan 0.000 0.499 254 V N 0.350 120.287 119.914 0.037 0.000 2.725 254 V HA 0.248 4.510 4.120 0.236 0.000 0.247 254 V C 1.000 177.122 176.094 0.046 0.000 1.058 254 V CA 1.076 63.400 62.300 0.039 0.000 1.080 254 V CB 0.025 31.869 31.823 0.034 0.000 0.713 254 V HN 0.235 nan 8.190 nan 0.000 0.465 255 A N -0.602 122.248 122.820 0.050 0.000 3.134 255 A HA 0.484 4.945 4.320 0.236 0.000 0.237 255 A C -2.263 175.361 177.584 0.068 0.000 1.233 255 A CA -0.268 51.801 52.037 0.053 0.000 1.112 255 A CB 0.031 19.053 19.000 0.036 0.000 1.365 255 A HN 0.264 nan 8.150 nan 0.000 0.796 256 P HA -0.056 nan 4.420 nan 0.000 0.226 256 P C 1.134 178.548 177.300 0.190 0.000 1.153 256 P CA 0.974 64.167 63.100 0.155 0.000 0.777 256 P CB 0.253 32.075 31.700 0.204 0.000 0.794 257 N N -0.574 118.185 118.700 0.098 0.000 2.251 257 N HA 0.026 4.907 4.740 0.236 0.000 0.181 257 N C 1.798 177.305 175.510 -0.004 0.000 1.019 257 N CA 0.766 53.809 53.050 -0.012 0.000 0.862 257 N CB -0.540 37.902 38.487 -0.074 0.000 0.992 257 N HN 0.168 nan 8.380 nan 0.000 0.429 258 L N 1.629 122.858 121.223 0.011 0.000 1.970 258 L HA -0.201 4.280 4.340 0.236 0.000 0.212 258 L C 2.624 179.506 176.870 0.020 0.000 1.071 258 L CA 1.425 56.266 54.840 0.002 0.000 0.751 258 L CB -0.519 41.544 42.059 0.005 0.000 0.889 258 L HN 0.182 nan 8.230 nan 0.000 0.432 259 K N 0.221 120.647 120.400 0.045 0.000 2.059 259 K HA -0.265 4.196 4.320 0.236 0.000 0.212 259 K C 2.038 178.680 176.600 0.069 0.000 1.050 259 K CA 1.883 58.205 56.287 0.057 0.000 0.927 259 K CB -0.177 32.364 32.500 0.068 0.000 0.714 259 K HN 0.309 nan 8.250 nan 0.000 0.447 260 A N 0.790 123.666 122.820 0.093 0.000 1.933 260 A HA -0.131 4.331 4.320 0.236 0.000 0.218 260 A C 2.045 179.665 177.584 0.060 0.000 1.175 260 A CA 1.283 53.382 52.037 0.103 0.000 0.628 260 A CB -0.571 18.524 19.000 0.159 0.000 0.814 260 A HN 0.366 nan 8.150 nan 0.000 0.444 261 L N -0.109 121.127 121.223 0.022 0.000 2.005 261 L HA -0.101 4.381 4.340 0.236 0.000 0.207 261 L C 2.192 179.084 176.870 0.037 0.000 1.072 261 L CA 2.707 57.547 54.840 -0.001 0.000 0.744 261 L CB -0.179 41.846 42.059 -0.057 0.000 0.895 261 L HN 0.452 nan 8.230 nan 0.000 0.433 262 V N -4.344 115.589 119.914 0.032 0.000 3.502 262 V HA 0.706 4.967 4.120 0.236 0.000 0.288 262 V C 0.698 176.849 176.094 0.095 0.000 1.461 262 V CA 0.066 62.414 62.300 0.079 0.000 1.029 262 V CB -0.506 31.311 31.823 -0.011 0.000 0.843 262 V HN 0.567 nan 8.190 nan 0.000 0.438 263 G N 0.048 108.889 108.800 0.069 0.000 2.662 263 G HA2 0.267 4.368 3.960 0.236 0.000 0.686 263 G HA3 0.267 4.368 3.960 0.236 0.000 0.686 263 G C 0.561 175.490 174.900 0.048 0.000 1.271 263 G CA -0.317 44.819 45.100 0.060 0.000 0.816 263 G HN 1.269 nan 8.290 nan 0.000 0.608 264 A N 0.347 123.193 122.820 0.043 0.000 1.930 264 A HA 0.344 4.805 4.320 0.236 0.000 0.217 264 A C 2.685 180.291 177.584 0.037 0.000 1.175 264 A CA 3.056 55.116 52.037 0.039 0.000 0.627 264 A CB -0.878 18.144 19.000 0.037 0.000 0.815 264 A HN 2.255 nan 8.150 nan 0.000 0.443 265 K N -0.518 119.904 120.400 0.037 0.000 2.044 265 K HA 0.165 4.627 4.320 0.236 0.000 0.204 265 K C 1.987 178.609 176.600 0.035 0.000 1.049 265 K CA 1.416 57.725 56.287 0.036 0.000 0.945 265 K CB -1.198 31.323 32.500 0.035 0.000 0.724 265 K HN 0.392 nan 8.250 nan 0.000 0.440 266 L N 1.187 122.435 121.223 0.041 0.000 2.017 266 L HA 0.073 4.554 4.340 0.236 0.000 0.208 266 L C 2.638 179.523 176.870 0.025 0.000 1.073 266 L CA 2.516 57.380 54.840 0.040 0.000 0.745 266 L CB -1.042 41.051 42.059 0.057 0.000 0.894 266 L HN 0.414 nan 8.230 nan 0.000 0.432 267 G N -0.977 107.837 108.800 0.023 0.000 2.469 267 G HA2 -0.324 3.778 3.960 0.236 0.000 0.219 267 G HA3 -0.324 3.778 3.960 0.236 0.000 0.219 267 G C 1.552 176.460 174.900 0.013 0.000 1.150 267 G CA 1.023 46.131 45.100 0.014 0.000 0.763 267 G HN 0.668 nan 8.290 nan 0.000 0.561 268 A N 0.284 123.116 122.820 0.020 0.000 1.970 268 A HA 0.159 4.620 4.320 0.236 0.000 0.216 268 A C 2.297 179.890 177.584 0.014 0.000 1.170 268 A CA 1.789 53.837 52.037 0.018 0.000 0.645 268 A CB -0.303 18.713 19.000 0.026 0.000 0.816 268 A HN 0.338 nan 8.150 nan 0.000 0.447 269 R N 0.037 120.547 120.500 0.018 0.000 2.075 269 R HA 0.044 4.526 4.340 0.236 0.000 0.232 269 R C 1.775 178.082 176.300 0.011 0.000 1.126 269 R CA 1.416 57.527 56.100 0.017 0.000 0.963 269 R CB -0.641 29.674 30.300 0.025 0.000 0.858 269 R HN 0.479 nan 8.270 nan 0.000 0.435 270 L N -0.215 121.012 121.223 0.007 0.000 2.093 270 L HA -0.108 4.374 4.340 0.236 0.000 0.208 270 L C 2.247 179.110 176.870 -0.011 0.000 1.085 270 L CA 1.136 55.975 54.840 -0.001 0.000 0.755 270 L CB -0.332 41.721 42.059 -0.009 0.000 0.904 270 L HN 0.212 nan 8.230 nan 0.000 0.435 271 I N -0.780 119.782 120.570 -0.012 0.000 2.179 271 I HA -0.273 4.038 4.170 0.236 0.000 0.242 271 I C 2.596 178.701 176.117 -0.020 0.000 1.088 271 I CA 1.305 62.591 61.300 -0.022 0.000 1.357 271 I CB -0.254 37.736 38.000 -0.017 0.000 1.051 271 I HN 0.181 nan 8.210 nan 0.000 0.409 272 S N 0.949 116.644 115.700 -0.009 0.000 2.353 272 S HA -0.155 4.457 4.470 0.236 0.000 0.222 272 S C 1.950 176.544 174.600 -0.009 0.000 1.035 272 S CA 1.056 59.251 58.200 -0.008 0.000 1.025 272 S CB -0.501 62.699 63.200 -0.000 0.000 0.902 272 S HN 0.202 nan 8.310 nan 0.000 0.440 273 L N 1.786 123.006 121.223 -0.004 0.000 2.081 273 L HA -0.067 4.415 4.340 0.236 0.000 0.212 273 L C 2.709 179.572 176.870 -0.011 0.000 1.080 273 L CA 1.714 56.553 54.840 -0.003 0.000 0.754 273 L CB -1.883 40.179 42.059 0.006 0.000 0.893 273 L HN 0.389 nan 8.230 nan 0.000 0.433 274 A N -1.602 121.206 122.820 -0.020 0.000 1.969 274 A HA 0.195 4.657 4.320 0.236 0.000 0.218 274 A C 2.043 179.605 177.584 -0.037 0.000 1.169 274 A CA 1.749 53.766 52.037 -0.032 0.000 0.635 274 A CB -0.464 18.507 19.000 -0.048 0.000 0.810 274 A HN 0.572 nan 8.150 nan 0.000 0.445 275 G N -3.330 105.450 108.800 -0.033 0.000 2.238 275 G HA2 0.317 4.419 3.960 0.236 0.000 0.217 275 G HA3 0.317 4.419 3.960 0.236 0.000 0.217 275 G C 0.913 175.787 174.900 -0.043 0.000 0.996 275 G CA 0.353 45.433 45.100 -0.033 0.000 0.632 275 G HN 2.176 nan 8.290 nan 0.000 0.503 276 G N -1.710 107.054 108.800 -0.061 0.000 2.316 276 G HA2 0.528 4.629 3.960 0.236 0.000 0.296 276 G HA3 0.528 4.629 3.960 0.236 0.000 0.296 276 G C 0.328 175.161 174.900 -0.112 0.000 1.399 276 G CA 0.013 45.072 45.100 -0.069 0.000 0.833 276 G HN 1.175 nan 8.290 nan 0.000 0.565 277 L N 0.856 122.014 121.223 -0.108 0.000 2.013 277 L HA 0.044 4.526 4.340 0.236 0.000 0.212 277 L C 3.200 179.817 176.870 -0.422 0.000 1.073 277 L CA 3.872 58.615 54.840 -0.163 0.000 0.753 277 L CB -1.024 41.010 42.059 -0.043 0.000 0.890 277 L HN 1.053 nan 8.230 nan 0.000 0.432 278 K N -0.100 119.950 120.400 -0.583 0.000 2.009 278 K HA -0.179 4.283 4.320 0.236 0.000 0.210 278 K C 1.780 178.080 176.600 -0.500 0.000 1.049 278 K CA 1.741 57.444 56.287 -0.974 0.000 0.929 278 K CB -1.224 30.892 32.500 -0.639 0.000 0.714 278 K HN 0.704 nan 8.250 nan 0.000 0.440 279 E N 1.117 121.153 120.200 -0.273 0.000 2.110 279 E HA -0.144 4.348 4.350 0.236 0.000 0.193 279 E C 2.137 178.652 176.600 -0.143 0.000 0.988 279 E CA 1.079 57.382 56.400 -0.162 0.000 0.804 279 E CB -0.733 28.909 29.700 -0.098 0.000 0.745 279 E HN 0.513 nan 8.360 nan 0.000 0.458 280 L N 0.687 121.819 121.223 -0.152 0.000 2.042 280 L HA -0.135 4.347 4.340 0.236 0.000 0.210 280 L C 2.407 179.210 176.870 -0.113 0.000 1.076 280 L CA 1.569 56.344 54.840 -0.110 0.000 0.749 280 L CB -0.412 41.588 42.059 -0.097 0.000 0.893 280 L HN 0.163 nan 8.230 nan 0.000 0.432 281 A N -0.974 121.728 122.820 -0.196 0.000 2.070 281 A HA -0.191 4.270 4.320 0.236 0.000 0.220 281 A C 1.869 179.427 177.584 -0.042 0.000 1.159 281 A CA 1.265 53.211 52.037 -0.151 0.000 0.656 281 A CB -0.280 18.499 19.000 -0.367 0.000 0.800 281 A HN 0.444 nan 8.150 nan 0.000 0.453 282 M N -0.420 119.135 119.600 -0.074 0.000 2.561 282 M HA 0.323 4.945 4.480 0.236 0.000 0.238 282 M C 0.152 176.451 176.300 -0.003 0.000 1.131 282 M CA -0.227 55.070 55.300 -0.006 0.000 1.046 282 M CB -1.035 31.552 32.600 -0.021 0.000 1.532 282 M HN 0.192 nan 8.290 nan 0.000 0.497 283 L N 0.656 121.870 121.223 -0.016 0.000 2.326 283 L HA 0.169 4.651 4.340 0.236 0.000 0.278 283 L C -1.023 175.848 176.870 0.002 0.000 1.092 283 L CA -1.623 53.211 54.840 -0.009 0.000 0.810 283 L CB 0.455 42.504 42.059 -0.017 0.000 1.153 283 L HN 0.015 nan 8.230 nan 0.000 0.439 284 P HA -0.250 nan 4.420 nan 0.000 0.213 284 P C 0.936 178.239 177.300 0.005 0.000 1.176 284 P CA 1.815 64.920 63.100 0.008 0.000 0.919 284 P CB 0.281 31.986 31.700 0.008 0.000 0.791 285 S N -4.268 111.434 115.700 0.004 0.000 1.241 285 S HA -0.146 4.466 4.470 0.236 0.000 0.253 285 S C 1.742 176.347 174.600 0.008 0.000 0.592 285 S CA 0.992 59.192 58.200 -0.000 0.000 0.945 285 S CB -2.165 61.033 63.200 -0.005 0.000 0.842 285 S HN 0.228 nan 8.310 nan 0.000 0.485 286 S N 1.168 116.877 115.700 0.015 0.000 2.402 286 S HA -0.098 4.514 4.470 0.236 0.000 0.233 286 S C 1.748 176.367 174.600 0.031 0.000 1.030 286 S CA 2.216 60.432 58.200 0.028 0.000 1.003 286 S CB -1.395 61.820 63.200 0.026 0.000 0.813 286 S HN 0.741 nan 8.310 nan 0.000 0.477 287 T N 2.556 117.122 114.554 0.020 0.000 2.812 287 T HA 0.223 4.715 4.350 0.236 0.000 0.264 287 T C 1.744 176.457 174.700 0.021 0.000 1.042 287 T CA 1.174 63.285 62.100 0.019 0.000 1.140 287 T CB -0.425 68.448 68.868 0.009 0.000 0.870 287 T HN 0.390 nan 8.240 nan 0.000 0.445 288 I N 1.311 121.888 120.570 0.012 0.000 2.248 288 I HA -0.265 4.047 4.170 0.236 0.000 0.248 288 I C 2.789 178.923 176.117 0.028 0.000 1.107 288 I CA 1.455 62.760 61.300 0.007 0.000 1.373 288 I CB -0.438 37.554 38.000 -0.012 0.000 1.055 288 I HN 0.319 nan 8.210 nan 0.000 0.418 289 Q N 0.700 120.525 119.800 0.042 0.000 2.226 289 Q HA -0.157 4.324 4.340 0.236 0.000 0.204 289 Q C 1.710 177.814 176.000 0.173 0.000 0.975 289 Q CA 1.645 57.501 55.803 0.088 0.000 0.866 289 Q CB 0.225 29.019 28.738 0.093 0.000 0.915 289 Q HN 0.595 nan 8.270 nan 0.000 0.440 290 V N -3.170 116.812 119.914 0.113 0.000 3.427 290 V HA 0.130 4.392 4.120 0.236 0.000 0.305 290 V C 1.629 177.764 176.094 0.070 0.000 1.412 290 V CA -0.055 62.305 62.300 0.101 0.000 1.086 290 V CB -0.216 31.641 31.823 0.055 0.000 0.964 290 V HN 0.218 nan 8.190 nan 0.000 0.439 291 L N 1.545 122.806 121.223 0.062 0.000 2.013 291 L HA -0.057 4.425 4.340 0.236 0.000 0.212 291 L C 2.717 179.613 176.870 0.044 0.000 1.073 291 L CA 2.313 57.177 54.840 0.040 0.000 0.753 291 L CB -0.863 41.212 42.059 0.027 0.000 0.890 291 L HN 0.532 nan 8.230 nan 0.000 0.432 292 G N -0.531 108.309 108.800 0.067 0.000 2.511 292 G HA2 -0.181 3.920 3.960 0.236 0.000 0.216 292 G HA3 -0.181 3.920 3.960 0.236 0.000 0.216 292 G C 0.971 175.900 174.900 0.048 0.000 1.218 292 G CA 0.668 45.806 45.100 0.064 0.000 0.788 292 G HN 0.542 nan 8.290 nan 0.000 0.560 311 G N 0.333 109.282 108.800 0.248 0.000 2.588 311 G HA2 0.377 4.478 3.960 0.236 0.000 0.281 311 G HA3 0.377 4.478 3.960 0.236 0.000 0.281 311 G C 1.302 176.377 174.900 0.292 0.000 1.236 311 G CA -0.147 45.085 45.100 0.221 0.000 0.969 311 G HN 0.466 nan 8.290 nan 0.000 0.504 312 V N -1.089 118.927 119.914 0.171 0.000 2.944 312 V HA -0.195 4.066 4.120 0.236 0.000 0.265 312 V C 2.287 178.471 176.094 0.150 0.000 1.125 312 V CA 2.045 64.431 62.300 0.143 0.000 1.145 312 V CB -1.355 30.520 31.823 0.086 0.000 0.725 312 V HN 0.677 nan 8.190 nan 0.000 0.510 313 I N -4.028 116.631 120.570 0.148 0.000 2.928 313 I HA -0.002 4.309 4.170 0.236 0.000 0.266 313 I C 2.425 178.561 176.117 0.031 0.000 1.234 313 I CA 0.914 62.240 61.300 0.043 0.000 1.483 313 I CB -0.880 37.069 38.000 -0.085 0.000 1.097 313 I HN 0.156 nan 8.210 nan 0.000 0.455 314 Y N 2.472 122.810 120.300 0.064 0.000 2.241 314 Y HA -0.224 4.467 4.550 0.236 0.000 0.286 314 Y C 2.576 178.506 175.900 0.051 0.000 1.166 314 Y CA 1.634 59.756 58.100 0.037 0.000 1.203 314 Y CB -0.816 37.631 38.460 -0.021 0.000 0.977 314 Y HN 0.363 nan 8.280 nan 0.000 0.529 315 Q N -1.015 118.892 119.800 0.179 0.000 2.508 315 Q HA -0.195 4.287 4.340 0.236 0.000 0.214 315 Q C 0.083 176.149 176.000 0.109 0.000 0.979 315 Q CA 0.417 56.290 55.803 0.116 0.000 0.911 315 Q CB -0.520 28.277 28.738 0.100 0.000 0.969 315 Q HN 0.475 nan 8.270 nan 0.000 0.504 316 Y N 2.485 122.771 120.300 -0.023 0.000 2.632 316 Y HA -0.003 4.688 4.550 0.235 0.000 0.329 316 Y C -1.751 174.119 175.900 -0.049 0.000 1.174 316 Y CA -2.187 55.885 58.100 -0.046 0.000 1.469 316 Y CB 0.730 39.141 38.460 -0.082 0.000 1.242 316 Y HN -0.076 nan 8.280 nan 0.000 0.540 317 P HA -0.275 nan 4.420 nan 0.000 0.214 317 P C 1.199 178.280 177.300 -0.365 0.000 1.163 317 P CA 3.065 65.931 63.100 -0.389 0.000 0.889 317 P CB -0.011 31.445 31.700 -0.407 0.000 0.790 318 A N -1.196 121.291 122.820 -0.555 0.000 2.024 318 A HA -0.191 4.270 4.320 0.236 0.000 0.220 318 A C 2.197 179.707 177.584 -0.124 0.000 1.164 318 A CA 1.513 53.392 52.037 -0.263 0.000 0.643 318 A CB -1.600 17.302 19.000 -0.164 0.000 0.806 318 A HN 0.167 nan 8.150 nan 0.000 0.451 319 I N -1.034 119.494 120.570 -0.070 0.000 2.480 319 I HA -0.137 4.175 4.170 0.236 0.000 0.251 319 I C 2.317 178.398 176.117 -0.059 0.000 1.124 319 I CA 1.413 62.687 61.300 -0.043 0.000 1.444 319 I CB -0.239 37.743 38.000 -0.029 0.000 1.098 319 I HN 0.445 nan 8.210 nan 0.000 0.428 320 N N 1.400 120.063 118.700 -0.061 0.000 2.250 320 N HA -0.111 4.771 4.740 0.236 0.000 0.181 320 N C 1.885 177.356 175.510 -0.065 0.000 1.017 320 N CA 1.120 54.144 53.050 -0.042 0.000 0.866 320 N CB -0.052 38.416 38.487 -0.032 0.000 0.985 320 N HN 0.097 nan 8.380 nan 0.000 0.429 321 R N -0.160 120.284 120.500 -0.093 0.000 2.340 321 R HA 0.287 4.769 4.340 0.236 0.000 0.215 321 R C 0.327 176.559 176.300 -0.113 0.000 1.017 321 R CA 0.323 56.367 56.100 -0.093 0.000 1.111 321 R CB -1.103 29.136 30.300 -0.101 0.000 1.049 321 R HN 0.149 nan 8.270 nan 0.000 0.490 322 S N 0.350 115.971 115.700 -0.133 0.000 2.568 322 S HA 0.593 5.205 4.470 0.236 0.000 0.293 322 S C -2.765 171.671 174.600 -0.273 0.000 1.089 322 S CA -1.596 56.480 58.200 -0.206 0.000 0.945 322 S CB 2.200 65.279 63.200 -0.201 0.000 1.077 322 S HN 0.192 nan 8.310 nan 0.000 0.485 323 P HA -0.028 nan 4.420 nan 0.000 0.263 323 P C 0.240 177.177 177.300 -0.606 0.000 1.175 323 P CA -0.100 62.513 63.100 -0.812 0.000 0.761 323 P CB 0.130 30.641 31.700 -1.982 0.000 0.794 324 W N 4.866 126.000 121.300 -0.278 0.000 2.131 324 W HA -0.097 4.705 4.660 0.236 0.000 0.357 324 W C 0.879 177.370 176.519 -0.047 0.000 1.312 324 W CA 0.173 57.484 57.345 -0.056 0.000 1.334 324 W CB -0.809 28.717 29.460 0.110 0.000 1.238 324 W HN 0.831 nan 8.180 nan 0.000 0.626 325 W N -0.130 120.889 121.300 -0.468 0.000 0.884 325 W HA -0.333 4.469 4.660 0.237 0.000 0.222 325 W C 0.995 177.269 176.519 -0.409 0.000 0.932 325 W CA 1.429 58.230 57.345 -0.907 0.000 0.354 325 W CB -1.800 26.471 29.460 -1.981 0.000 1.928 325 W HN 0.497 nan 8.180 nan 0.000 1.288 326 Q N 0.399 119.810 119.800 -0.649 0.000 2.356 326 Q HA 0.218 4.700 4.340 0.236 0.000 0.205 326 Q C 2.152 178.047 176.000 -0.174 0.000 0.901 326 Q CA 0.583 56.168 55.803 -0.363 0.000 0.938 326 Q CB 0.057 28.501 28.738 -0.490 0.000 1.081 326 Q HN 0.519 nan 8.270 nan 0.000 0.517 327 R N -0.165 120.266 120.500 -0.115 0.000 2.055 327 R HA -0.008 4.474 4.340 0.236 0.000 0.226 327 R C 2.299 178.633 176.300 0.057 0.000 1.135 327 R CA 1.212 57.302 56.100 -0.016 0.000 0.959 327 R CB -0.394 29.947 30.300 0.068 0.000 0.854 327 R HN 0.206 nan 8.270 nan 0.000 0.431 328 G N 1.127 110.033 108.800 0.177 0.000 2.450 328 G HA2 -0.349 3.753 3.960 0.236 0.000 0.220 328 G HA3 -0.349 3.753 3.960 0.236 0.000 0.220 328 G C 1.742 176.696 174.900 0.089 0.000 1.130 328 G CA 1.526 46.760 45.100 0.223 0.000 0.760 328 G HN 0.428 nan 8.290 nan 0.000 0.557 329 K N 0.784 121.210 120.400 0.043 0.000 2.076 329 K HA 0.264 4.725 4.320 0.236 0.000 0.204 329 K C 2.339 178.926 176.600 -0.023 0.000 1.051 329 K CA 1.025 57.320 56.287 0.013 0.000 0.949 329 K CB -0.594 31.911 32.500 0.008 0.000 0.726 329 K HN 0.378 nan 8.250 nan 0.000 0.443 330 I N 0.822 121.365 120.570 -0.047 0.000 2.286 330 I HA -0.201 4.111 4.170 0.236 0.000 0.248 330 I C 3.013 179.059 176.117 -0.118 0.000 1.115 330 I CA 0.963 62.223 61.300 -0.066 0.000 1.392 330 I CB -0.338 37.627 38.000 -0.058 0.000 1.065 330 I HN 0.411 nan 8.210 nan 0.000 0.418 331 A N 1.333 124.041 122.820 -0.187 0.000 1.859 331 A HA -0.314 4.148 4.320 0.236 0.000 0.217 331 A C 2.734 180.228 177.584 -0.150 0.000 1.198 331 A CA 3.063 54.921 52.037 -0.297 0.000 0.629 331 A CB -1.205 17.545 19.000 -0.416 0.000 0.830 331 A HN 0.388 nan 8.150 nan 0.000 0.446 332 R N -0.869 119.593 120.500 -0.064 0.000 2.115 332 R HA -0.058 4.424 4.340 0.236 0.000 0.239 332 R C 2.654 178.923 176.300 -0.052 0.000 1.133 332 R CA 2.868 58.949 56.100 -0.032 0.000 0.935 332 R CB -1.858 28.443 30.300 0.001 0.000 0.853 332 R HN 1.199 nan 8.270 nan 0.000 0.433 333 A N 0.431 123.217 122.820 -0.056 0.000 1.948 333 A HA -0.016 4.446 4.320 0.236 0.000 0.220 333 A C 2.464 179.991 177.584 -0.094 0.000 1.177 333 A CA 1.811 53.812 52.037 -0.060 0.000 0.636 333 A CB -0.482 18.491 19.000 -0.046 0.000 0.815 333 A HN 0.635 nan 8.150 nan 0.000 0.449 334 L N -0.602 120.536 121.223 -0.143 0.000 2.044 334 L HA 0.038 4.520 4.340 0.236 0.000 0.205 334 L C 2.693 179.456 176.870 -0.179 0.000 1.075 334 L CA 2.077 56.783 54.840 -0.224 0.000 0.747 334 L CB -0.691 41.149 42.059 -0.365 0.000 0.903 334 L HN 0.321 nan 8.230 nan 0.000 0.435 335 A N -0.312 122.426 122.820 -0.138 0.000 1.883 335 A HA -0.103 4.359 4.320 0.236 0.000 0.217 335 A C 2.350 179.892 177.584 -0.070 0.000 1.186 335 A CA 1.655 53.636 52.037 -0.094 0.000 0.624 335 A CB -1.712 17.253 19.000 -0.058 0.000 0.822 335 A HN 0.538 nan 8.150 nan 0.000 0.444 336 G N -0.240 108.524 108.800 -0.059 0.000 2.491 336 G HA2 -0.313 3.789 3.960 0.236 0.000 0.218 336 G HA3 -0.313 3.789 3.960 0.236 0.000 0.218 336 G C 1.602 176.471 174.900 -0.050 0.000 1.180 336 G CA 1.560 46.634 45.100 -0.044 0.000 0.774 336 G HN 0.458 nan 8.290 nan 0.000 0.562 337 K N 0.082 120.439 120.400 -0.071 0.000 2.152 337 K HA 0.122 4.584 4.320 0.236 0.000 0.206 337 K C 2.468 179.023 176.600 -0.074 0.000 1.048 337 K CA 0.510 56.752 56.287 -0.074 0.000 0.933 337 K CB -0.482 31.961 32.500 -0.094 0.000 0.721 337 K HN 0.367 nan 8.250 nan 0.000 0.447 338 L N -0.604 120.568 121.223 -0.086 0.000 2.072 338 L HA -0.118 4.364 4.340 0.236 0.000 0.205 338 L C 2.254 179.098 176.870 -0.044 0.000 1.079 338 L CA 1.146 55.941 54.840 -0.076 0.000 0.752 338 L CB -0.501 41.504 42.059 -0.090 0.000 0.906 338 L HN 0.162 nan 8.230 nan 0.000 0.436 339 A N 0.455 123.255 122.820 -0.034 0.000 1.877 339 A HA -0.197 4.265 4.320 0.236 0.000 0.216 339 A C 2.164 179.753 177.584 0.008 0.000 1.186 339 A CA 1.573 53.604 52.037 -0.011 0.000 0.620 339 A CB -0.642 18.353 19.000 -0.008 0.000 0.822 339 A HN 0.325 nan 8.150 nan 0.000 0.443 340 I N -0.170 120.399 120.570 -0.001 0.000 2.179 340 I HA -0.276 4.036 4.170 0.236 0.000 0.242 340 I C 2.985 179.107 176.117 0.009 0.000 1.088 340 I CA 1.062 62.368 61.300 0.009 0.000 1.357 340 I CB -0.352 37.642 38.000 -0.011 0.000 1.051 340 I HN 0.348 nan 8.210 nan 0.000 0.409 341 A N 0.711 123.520 122.820 -0.018 0.000 1.892 341 A HA -0.252 4.210 4.320 0.236 0.000 0.218 341 A C 2.501 180.087 177.584 0.004 0.000 1.188 341 A CA 2.265 54.287 52.037 -0.025 0.000 0.631 341 A CB -0.976 17.996 19.000 -0.046 0.000 0.822 341 A HN 0.456 nan 8.150 nan 0.000 0.447 342 A N -0.786 122.038 122.820 0.007 0.000 1.968 342 A HA -0.060 4.401 4.320 0.236 0.000 0.217 342 A C 2.232 179.846 177.584 0.050 0.000 1.169 342 A CA 1.250 53.292 52.037 0.009 0.000 0.638 342 A CB -0.376 18.610 19.000 -0.023 0.000 0.812 342 A HN 0.552 nan 8.150 nan 0.000 0.446 343 R N -0.575 119.982 120.500 0.096 0.000 2.070 343 R HA -0.084 4.398 4.340 0.236 0.000 0.233 343 R C 1.999 178.457 176.300 0.263 0.000 1.137 343 R CA 1.538 57.780 56.100 0.237 0.000 0.945 343 R CB -0.666 29.784 30.300 0.249 0.000 0.845 343 R HN 0.353 nan 8.270 nan 0.000 0.430 344 V N 1.797 121.803 119.914 0.154 0.000 2.469 344 V HA -0.241 4.021 4.120 0.236 0.000 0.251 344 V C 1.514 177.669 176.094 0.101 0.000 1.064 344 V CA 1.824 64.196 62.300 0.119 0.000 1.066 344 V CB -0.461 31.391 31.823 0.050 0.000 0.667 344 V HN 0.280 nan 8.190 nan 0.000 0.461 345 D N -1.602 118.849 120.400 0.085 0.000 2.183 345 D HA -0.127 4.654 4.640 0.236 0.000 0.203 345 D C 1.855 178.200 176.300 0.075 0.000 0.969 345 D CA 1.143 55.187 54.000 0.073 0.000 0.842 345 D CB 0.015 40.851 40.800 0.061 0.000 0.957 345 D HN 0.584 nan 8.370 nan 0.000 0.484 346 Y N -0.525 119.711 120.300 -0.107 0.000 2.262 346 Y HA 0.052 4.741 4.550 0.232 0.000 0.295 346 Y C 1.817 177.575 175.900 -0.237 0.000 1.121 346 Y CA 1.136 59.081 58.100 -0.259 0.000 1.144 346 Y CB -0.352 37.804 38.460 -0.506 0.000 1.043 346 Y HN -0.160 nan 8.280 nan 0.000 0.528 347 F N -1.262 118.677 119.950 -0.018 0.000 2.446 347 F HA -0.000 4.671 4.527 0.241 0.000 0.292 347 F C 2.528 178.286 175.800 -0.069 0.000 1.096 347 F CA 0.856 58.801 58.000 -0.091 0.000 1.438 347 F CB 0.090 39.108 39.000 0.031 0.000 1.107 347 F HN 0.156 nan 8.300 nan 0.000 0.546 348 S N -1.158 114.642 115.700 0.166 0.000 2.613 348 S HA 0.296 4.908 4.470 0.236 0.000 0.235 348 S C 1.747 176.381 174.600 0.057 0.000 1.073 348 S CA 0.686 58.946 58.200 0.100 0.000 0.899 348 S CB 0.419 63.679 63.200 0.100 0.000 0.818 348 S HN 0.430 nan 8.310 nan 0.000 0.484 349 G N 1.128 109.960 108.800 0.053 0.000 2.168 349 G HA2 -0.228 3.874 3.960 0.236 0.000 0.263 349 G HA3 -0.228 3.874 3.960 0.236 0.000 0.263 349 G C -0.002 174.940 174.900 0.070 0.000 0.977 349 G CA 0.633 45.762 45.100 0.047 0.000 0.659 349 G HN 0.576 nan 8.290 nan 0.000 0.533 350 E N -0.933 119.310 120.200 0.072 0.000 2.342 350 E HA 0.539 5.031 4.350 0.236 0.000 0.257 350 E C -0.506 176.170 176.600 0.127 0.000 1.150 350 E CA -0.847 55.607 56.400 0.090 0.000 0.926 350 E CB 0.603 30.340 29.700 0.062 0.000 1.074 350 E HN 0.269 nan 8.360 nan 0.000 0.449 351 Y N 1.743 122.053 120.300 0.016 0.000 2.464 351 Y HA 0.290 4.981 4.550 0.235 0.000 0.326 351 Y C 0.602 176.510 175.900 0.014 0.000 0.969 351 Y CA -0.137 57.972 58.100 0.015 0.000 1.270 351 Y CB 0.174 38.641 38.460 0.012 0.000 1.103 351 Y HN 0.472 nan 8.280 nan 0.000 0.491 352 I N 3.996 124.292 120.570 -0.457 0.000 2.731 352 I HA -0.052 4.260 4.170 0.236 0.000 0.260 352 I C 2.292 178.139 176.117 -0.450 0.000 1.138 352 I CA 0.962 62.067 61.300 -0.326 0.000 1.461 352 I CB -0.209 37.657 38.000 -0.223 0.000 1.128 352 I HN 0.853 nan 8.210 nan 0.000 0.438 353 A N 1.343 123.669 122.820 -0.823 0.000 1.875 353 A HA -0.458 4.004 4.320 0.236 0.000 0.271 353 A C 1.910 179.387 177.584 -0.178 0.000 2.691 353 A CA 2.793 54.551 52.037 -0.465 0.000 0.798 353 A CB -1.674 17.066 19.000 -0.433 0.000 0.820 353 A HN 0.560 nan 8.150 nan 0.000 0.572 354 E N 0.697 120.834 120.200 -0.104 0.000 2.629 354 E HA 0.057 4.548 4.350 0.236 0.000 0.213 354 E C 0.875 177.447 176.600 -0.047 0.000 1.371 354 E CA 1.204 57.581 56.400 -0.038 0.000 1.170 354 E CB -1.631 28.068 29.700 -0.002 0.000 1.173 354 E HN 0.962 nan 8.360 nan 0.000 0.474 355 E N -1.696 118.463 120.200 -0.069 0.000 2.463 355 E HA 0.264 4.756 4.350 0.236 0.000 0.193 355 E C 2.106 178.682 176.600 -0.039 0.000 1.041 355 E CA 0.512 56.881 56.400 -0.052 0.000 0.879 355 E CB -0.192 29.470 29.700 -0.063 0.000 0.997 355 E HN 0.474 nan 8.360 nan 0.000 0.478 356 L N 1.478 122.682 121.223 -0.031 0.000 2.083 356 L HA -0.154 4.328 4.340 0.236 0.000 0.209 356 L C 2.846 179.717 176.870 0.002 0.000 1.083 356 L CA 3.002 57.840 54.840 -0.004 0.000 0.752 356 L CB -2.162 39.905 42.059 0.013 0.000 0.899 356 L HN 0.456 nan 8.230 nan 0.000 0.433 357 K N 0.124 120.522 120.400 -0.003 0.000 2.002 357 K HA -0.224 4.237 4.320 0.236 0.000 0.209 357 K C 2.365 178.962 176.600 -0.005 0.000 1.048 357 K CA 1.669 57.956 56.287 -0.001 0.000 0.930 357 K CB -0.992 31.507 32.500 -0.001 0.000 0.714 357 K HN 0.787 nan 8.250 nan 0.000 0.438 358 K N 0.032 120.425 120.400 -0.012 0.000 2.059 358 K HA -0.254 4.208 4.320 0.236 0.000 0.212 358 K C 2.422 179.015 176.600 -0.011 0.000 1.050 358 K CA 1.938 58.217 56.287 -0.013 0.000 0.927 358 K CB -0.111 32.377 32.500 -0.020 0.000 0.714 358 K HN 0.656 nan 8.250 nan 0.000 0.447 359 E N 1.476 121.669 120.200 -0.012 0.000 2.028 359 E HA -0.166 4.325 4.350 0.236 0.000 0.190 359 E C 2.337 178.941 176.600 0.007 0.000 0.984 359 E CA 1.402 57.796 56.400 -0.010 0.000 0.800 359 E CB -0.531 29.159 29.700 -0.016 0.000 0.758 359 E HN 0.162 nan 8.360 nan 0.000 0.448 360 L N 1.226 122.459 121.223 0.016 0.000 1.963 360 L HA -0.230 4.252 4.340 0.236 0.000 0.220 360 L C 2.769 179.643 176.870 0.006 0.000 1.076 360 L CA 4.023 58.873 54.840 0.018 0.000 0.772 360 L CB -2.543 39.524 42.059 0.013 0.000 0.892 360 L HN 0.601 nan 8.230 nan 0.000 0.435 361 E N -0.476 119.725 120.200 0.002 0.000 2.136 361 E HA -0.194 4.298 4.350 0.236 0.000 0.202 361 E C 2.543 179.141 176.600 -0.004 0.000 1.019 361 E CA 3.299 59.698 56.400 -0.002 0.000 0.819 361 E CB -1.308 28.391 29.700 -0.003 0.000 0.739 361 E HN 1.561 nan 8.360 nan 0.000 0.458 362 A N 0.582 123.399 122.820 -0.005 0.000 1.873 362 A HA 0.096 4.558 4.320 0.236 0.000 0.215 362 A C 2.757 180.336 177.584 -0.007 0.000 1.186 362 A CA 3.372 55.405 52.037 -0.007 0.000 0.616 362 A CB -0.964 18.030 19.000 -0.011 0.000 0.823 362 A HN 0.833 nan 8.150 nan 0.000 0.442 363 R N -0.629 119.868 120.500 -0.005 0.000 2.112 363 R HA -0.137 4.344 4.340 0.236 0.000 0.242 363 R C 2.537 178.828 176.300 -0.014 0.000 1.137 363 R CA 3.181 59.276 56.100 -0.009 0.000 0.944 363 R CB -2.213 28.089 30.300 0.003 0.000 0.857 363 R HN 1.268 nan 8.270 nan 0.000 0.435 364 I N 0.546 121.110 120.570 -0.010 0.000 2.335 364 I HA 0.000 4.312 4.170 0.236 0.000 0.251 364 I C 2.881 178.994 176.117 -0.007 0.000 1.129 364 I CA 3.209 64.503 61.300 -0.010 0.000 1.402 364 I CB -1.912 36.084 38.000 -0.007 0.000 1.069 364 I HN 0.804 nan 8.210 nan 0.000 0.424 365 K N 0.539 120.936 120.400 -0.005 0.000 1.965 365 K HA -0.131 4.330 4.320 0.236 0.000 0.214 365 K C 2.431 179.030 176.600 -0.001 0.000 1.046 365 K CA 2.815 59.101 56.287 -0.002 0.000 0.944 365 K CB -1.732 30.767 32.500 -0.002 0.000 0.726 365 K HN 1.149 nan 8.250 nan 0.000 0.441 366 E N -0.002 120.195 120.200 -0.004 0.000 2.253 366 E HA -0.052 4.440 4.350 0.236 0.000 0.202 366 E C 2.139 178.737 176.600 -0.003 0.000 1.014 366 E CA 2.205 58.602 56.400 -0.004 0.000 0.823 366 E CB -1.545 28.145 29.700 -0.016 0.000 0.736 366 E HN 1.311 nan 8.360 nan 0.000 0.478 367 I N 0.251 120.814 120.570 -0.011 0.000 3.472 367 I HA 0.555 4.867 4.170 0.236 0.000 0.313 367 I C 1.817 177.946 176.117 0.021 0.000 1.173 367 I CA 1.371 62.664 61.300 -0.010 0.000 1.198 367 I CB -2.168 35.819 38.000 -0.022 0.000 0.992 367 I HN 0.558 nan 8.210 nan 0.000 0.538 368 K N 0.768 121.186 120.400 0.030 0.000 2.333 368 K HA 0.688 5.150 4.320 0.236 0.000 0.241 368 K C -0.007 176.637 176.600 0.073 0.000 1.193 368 K CA 0.517 56.829 56.287 0.041 0.000 1.142 368 K CB -1.015 31.500 32.500 0.025 0.000 1.731 368 K HN 1.612 nan 8.250 nan 0.000 0.344 369 E N -0.966 119.306 120.200 0.121 0.000 2.413 369 E HA 0.767 5.259 4.350 0.236 0.000 0.277 369 E C 0.193 176.937 176.600 0.240 0.000 0.958 369 E CA 0.003 56.544 56.400 0.234 0.000 0.779 369 E CB 1.096 31.113 29.700 0.530 0.000 1.278 369 E HN 0.826 nan 8.360 nan 0.000 0.456 370 K N -1.491 118.980 120.400 0.118 0.000 2.613 370 K HA 0.640 5.102 4.320 0.236 0.000 0.209 370 K C 0.327 176.677 176.600 -0.417 0.000 1.556 370 K CA 1.338 57.650 56.287 0.042 0.000 1.017 370 K CB -0.287 32.208 32.500 -0.009 0.000 1.291 370 K HN 2.466 nan 8.250 nan 0.000 0.629 371 Y N 0.007 119.632 120.300 -1.125 0.000 2.807 371 Y HA 0.274 4.966 4.550 0.236 0.000 0.090 371 Y C -2.798 172.657 175.900 -0.742 0.000 2.233 371 Y CA -1.944 55.235 58.100 -1.536 0.000 1.248 371 Y CB -2.547 35.364 38.460 -0.914 0.000 1.921 371 Y HN 0.254 nan 8.280 nan 0.000 0.271 372 P HA 0.681 nan 4.420 nan 0.000 0.270 372 P C 0.091 177.295 177.300 -0.159 0.000 1.223 372 P CA 0.709 63.623 63.100 -0.310 0.000 0.785 372 P CB 0.889 32.456 31.700 -0.222 0.000 0.923 373 R N 0.000 120.443 120.500 -0.095 0.000 2.786 373 R HA 0.000 4.482 4.340 0.236 0.000 0.208 373 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 373 R CB 0.000 30.272 30.300 -0.046 0.000 0.687 373 R HN 0.000 nan 8.270 nan 0.000 0.535