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 1k41_1_B DATA FIRST_RESID 202 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFSRQGX XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLS 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 202 N HA 0.000 nan 4.740 nan 0.000 0.220 202 N C 0.000 175.522 175.510 0.020 0.000 1.280 202 N CA 0.000 53.074 53.050 0.040 0.000 0.885 202 N CB 0.000 38.510 38.487 0.038 0.000 1.341 203 L N -2.754 118.474 121.223 0.009 0.000 3.475 203 L HA 0.058 4.398 4.340 -0.000 0.000 0.305 203 L C -1.829 175.034 176.870 -0.011 0.000 3.965 203 L CA 1.268 56.102 54.840 -0.011 0.000 1.528 203 L CB -2.986 39.050 42.059 -0.038 0.000 3.205 203 L HN 0.984 nan 8.230 nan 0.000 0.874 204 P HA 0.403 nan 4.420 nan 0.000 0.260 204 P C 0.667 177.949 177.300 -0.030 0.000 1.185 204 P CA 1.014 64.076 63.100 -0.063 0.000 0.763 204 P CB 0.288 31.892 31.700 -0.160 0.000 0.776 205 T N 0.670 115.213 114.554 -0.017 0.000 2.619 205 T HA 0.195 4.545 4.350 -0.000 0.000 0.330 205 T C 1.507 176.219 174.700 0.020 0.000 1.037 205 T CA 0.029 62.148 62.100 0.031 0.000 1.005 205 T CB 0.172 69.054 68.868 0.024 0.000 1.084 205 T HN 0.294 nan 8.240 nan 0.000 0.521 206 A N 0.754 123.614 122.820 0.066 0.000 1.851 206 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 206 A C 2.554 180.116 177.584 -0.036 0.000 1.195 206 A CA 1.904 53.931 52.037 -0.016 0.000 0.622 206 A CB -1.233 17.744 19.000 -0.038 0.000 0.831 206 A HN 0.934 nan 8.150 nan 0.000 0.444 207 Q N -0.370 119.419 119.800 -0.018 0.000 2.096 207 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 207 Q C 1.924 177.889 176.000 -0.058 0.000 0.982 207 Q CA 1.530 57.315 55.803 -0.031 0.000 0.850 207 Q CB -0.418 28.310 28.738 -0.016 0.000 0.901 207 Q HN 0.767 nan 8.270 nan 0.000 0.422 208 E N 0.730 120.888 120.200 -0.070 0.000 2.033 208 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 208 E C 2.217 178.707 176.600 -0.183 0.000 1.011 208 E CA 1.638 57.971 56.400 -0.112 0.000 0.815 208 E CB -0.135 29.497 29.700 -0.114 0.000 0.755 208 E HN 0.143 nan 8.360 nan 0.000 0.451 209 V N 1.708 121.494 119.914 -0.213 0.000 2.453 209 V HA -0.311 3.809 4.120 -0.000 0.000 0.252 209 V C 2.302 178.283 176.094 -0.189 0.000 1.068 209 V CA 1.797 63.910 62.300 -0.312 0.000 1.070 209 V CB -0.635 31.080 31.823 -0.179 0.000 0.664 209 V HN 0.286 nan 8.190 nan 0.000 0.461 210 Q N 0.157 119.895 119.800 -0.103 0.000 1.975 210 Q HA -0.170 4.170 4.340 -0.000 0.000 0.205 210 Q C 2.491 178.456 176.000 -0.058 0.000 0.990 210 Q CA 1.916 57.687 55.803 -0.054 0.000 0.845 210 Q CB -0.765 27.951 28.738 -0.038 0.000 0.913 210 Q HN 0.686 nan 8.270 nan 0.000 0.420 211 G N 1.244 110.001 108.800 -0.072 0.000 2.529 211 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 211 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 211 G C 1.449 176.308 174.900 -0.067 0.000 1.177 211 G CA 1.003 46.067 45.100 -0.060 0.000 0.773 211 G HN 0.178 nan 8.290 nan 0.000 0.573 212 L N -0.190 120.947 121.223 -0.143 0.000 2.081 212 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 212 L C 3.163 180.033 176.870 0.000 0.000 1.080 212 L CA 1.341 56.093 54.840 -0.146 0.000 0.754 212 L CB -0.213 41.574 42.059 -0.454 0.000 0.893 212 L HN 0.264 nan 8.230 nan 0.000 0.433 213 M N -1.425 118.182 119.600 0.012 0.000 2.099 213 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 213 M C 2.385 178.732 176.300 0.078 0.000 1.067 213 M CA 1.783 57.146 55.300 0.105 0.000 1.124 213 M CB -0.503 32.156 32.600 0.098 0.000 1.353 213 M HN 0.304 nan 8.290 nan 0.000 0.410 214 A N 0.098 122.938 122.820 0.034 0.000 2.172 214 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 214 A C 2.023 179.621 177.584 0.023 0.000 1.154 214 A CA 1.445 53.495 52.037 0.022 0.000 0.701 214 A CB -0.607 18.399 19.000 0.009 0.000 0.789 214 A HN 0.477 nan 8.150 nan 0.000 0.465 215 R N -1.607 118.916 120.500 0.039 0.000 2.055 215 R HA -0.106 4.234 4.340 -0.000 0.000 0.226 215 R C 1.952 178.286 176.300 0.057 0.000 1.135 215 R CA 1.624 57.744 56.100 0.033 0.000 0.959 215 R CB -0.889 29.427 30.300 0.027 0.000 0.854 215 R HN 0.422 nan 8.270 nan 0.000 0.431 216 Y N 0.766 121.044 120.300 -0.037 0.000 2.139 216 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 216 Y C 1.650 177.498 175.900 -0.085 0.000 1.179 216 Y CA 1.862 59.934 58.100 -0.047 0.000 1.161 216 Y CB 0.001 38.432 38.460 -0.049 0.000 0.970 216 Y HN 0.121 nan 8.280 nan 0.000 0.511 217 I N 0.195 120.768 120.570 0.005 0.000 2.928 217 I HA -0.141 4.029 4.170 -0.000 0.000 0.266 217 I C 1.942 177.991 176.117 -0.112 0.000 1.234 217 I CA 1.061 62.284 61.300 -0.128 0.000 1.483 217 I CB -0.986 36.930 38.000 -0.140 0.000 1.097 217 I HN 0.282 nan 8.210 nan 0.000 0.455 218 E N 1.121 121.276 120.200 -0.075 0.000 2.107 218 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 218 E C 2.311 178.860 176.600 -0.084 0.000 0.982 218 E CA 0.882 57.246 56.400 -0.059 0.000 0.809 218 E CB -0.123 29.556 29.700 -0.035 0.000 0.756 218 E HN 0.406 nan 8.360 nan 0.000 0.459 219 L N -0.848 120.300 121.223 -0.125 0.000 2.109 219 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 219 L C 2.272 179.034 176.870 -0.179 0.000 1.086 219 L CA 0.487 55.241 54.840 -0.144 0.000 0.760 219 L CB -0.391 41.569 42.059 -0.165 0.000 0.910 219 L HN 0.025 nan 8.230 nan 0.000 0.437 220 V N 0.208 119.971 119.914 -0.251 0.000 2.453 220 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 220 V C 2.281 178.303 176.094 -0.121 0.000 1.048 220 V CA 1.996 64.167 62.300 -0.215 0.000 1.049 220 V CB -0.247 31.423 31.823 -0.253 0.000 0.672 220 V HN 0.460 nan 8.190 nan 0.000 0.457 221 D N 0.167 120.509 120.400 -0.098 0.000 2.097 221 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 221 D C 2.095 178.365 176.300 -0.050 0.000 0.989 221 D CA 2.115 56.081 54.000 -0.055 0.000 0.827 221 D CB -0.175 40.601 40.800 -0.039 0.000 0.966 221 D HN 0.372 nan 8.370 nan 0.000 0.456 222 V N -2.641 117.239 119.914 -0.056 0.000 2.244 222 V HA 0.219 4.339 4.120 -0.000 0.000 0.244 222 V C 1.936 178.000 176.094 -0.049 0.000 1.042 222 V CA 1.865 64.138 62.300 -0.045 0.000 1.006 222 V CB -0.934 30.864 31.823 -0.042 0.000 0.641 222 V HN 0.392 nan 8.190 nan 0.000 0.446 223 G N -0.320 108.442 108.800 -0.064 0.000 2.234 223 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.153 223 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.153 223 G C -0.174 174.690 174.900 -0.060 0.000 1.013 223 G CA 0.095 45.156 45.100 -0.065 0.000 0.712 223 G HN 0.560 nan 8.290 nan 0.000 0.491 224 D N 1.002 121.367 120.400 -0.059 0.000 2.385 224 D HA 0.275 4.915 4.640 -0.000 0.000 0.260 224 D C 1.712 177.985 176.300 -0.046 0.000 1.326 224 D CA -0.215 53.758 54.000 -0.045 0.000 1.023 224 D CB 0.225 41.001 40.800 -0.039 0.000 1.083 224 D HN 0.192 nan 8.370 nan 0.000 0.517 225 I N 2.776 123.324 120.570 -0.038 0.000 2.394 225 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 225 I C 2.155 178.273 176.117 0.002 0.000 1.136 225 I CA 0.966 62.249 61.300 -0.027 0.000 1.425 225 I CB 0.028 38.009 38.000 -0.032 0.000 1.079 225 I HN 0.306 nan 8.210 nan 0.000 0.425 226 E N 0.242 120.444 120.200 0.003 0.000 2.152 226 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 226 E C 2.306 178.925 176.600 0.032 0.000 0.983 226 E CA 1.138 57.549 56.400 0.018 0.000 0.818 226 E CB -0.170 29.536 29.700 0.010 0.000 0.758 226 E HN 0.505 nan 8.360 nan 0.000 0.467 227 A N 0.388 123.220 122.820 0.020 0.000 1.935 227 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 227 A C 2.093 179.709 177.584 0.054 0.000 1.178 227 A CA 0.521 52.575 52.037 0.028 0.000 0.640 227 A CB -0.355 18.649 19.000 0.006 0.000 0.825 227 A HN 0.135 nan 8.150 nan 0.000 0.447 228 I N 0.063 120.656 120.570 0.038 0.000 2.091 228 I HA -0.236 3.933 4.170 -0.000 0.000 0.239 228 I C 1.863 178.129 176.117 0.248 0.000 1.061 228 I CA 1.381 62.729 61.300 0.079 0.000 1.317 228 I CB -0.224 37.780 38.000 0.007 0.000 1.031 228 I HN 0.105 nan 8.210 nan 0.000 0.401 229 V N 0.503 120.533 119.914 0.193 0.000 3.504 229 V HA -0.200 3.920 4.120 -0.000 0.000 0.273 229 V C 1.699 177.917 176.094 0.207 0.000 1.228 229 V CA 1.153 63.582 62.300 0.215 0.000 1.189 229 V CB -0.807 31.076 31.823 0.100 0.000 0.881 229 V HN 0.468 nan 8.190 nan 0.000 0.529 230 Q N -0.765 119.147 119.800 0.186 0.000 2.280 230 Q HA 0.182 4.522 4.340 -0.000 0.000 0.228 230 Q C 1.969 178.054 176.000 0.142 0.000 0.857 230 Q CA 0.443 56.327 55.803 0.136 0.000 0.939 230 Q CB 0.251 29.040 28.738 0.086 0.000 1.114 230 Q HN 0.553 nan 8.270 nan 0.000 0.514 231 M N -0.868 118.832 119.600 0.166 0.000 2.193 231 M HA 0.040 4.520 4.480 -0.000 0.000 0.265 231 M C 0.024 176.363 176.300 0.064 0.000 1.071 231 M CA 0.645 56.005 55.300 0.099 0.000 1.140 231 M CB -0.493 32.147 32.600 0.068 0.000 1.369 231 M HN -0.012 nan 8.290 nan 0.000 0.423 232 Y N 1.568 121.942 120.300 0.124 0.000 2.610 232 Y HA 0.239 4.789 4.550 -0.000 0.000 0.332 232 Y C 0.980 176.922 175.900 0.070 0.000 1.201 232 Y CA -0.625 57.523 58.100 0.081 0.000 1.465 232 Y CB 0.126 38.635 38.460 0.081 0.000 1.283 232 Y HN 0.175 nan 8.280 nan 0.000 0.563 233 A N 2.349 125.292 122.820 0.205 0.000 2.371 233 A HA 0.147 4.467 4.320 -0.000 0.000 0.257 233 A C 0.801 178.466 177.584 0.134 0.000 1.089 233 A CA -0.433 51.690 52.037 0.142 0.000 0.794 233 A CB 0.115 19.190 19.000 0.125 0.000 1.029 233 A HN 0.886 nan 8.150 nan 0.000 0.488 234 D N 0.899 121.354 120.400 0.092 0.000 2.203 234 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 234 D C 0.943 177.288 176.300 0.074 0.000 0.997 234 D CA 1.743 55.786 54.000 0.073 0.000 0.863 234 D CB -0.038 40.790 40.800 0.047 0.000 0.928 234 D HN 0.720 nan 8.370 nan 0.000 0.458 235 D N 0.563 121.011 120.400 0.081 0.000 2.350 235 D HA 0.093 4.733 4.640 -0.000 0.000 0.213 235 D C 0.902 177.268 176.300 0.109 0.000 1.031 235 D CA -0.001 54.049 54.000 0.083 0.000 0.861 235 D CB -0.312 40.529 40.800 0.069 0.000 0.926 235 D HN 0.225 nan 8.370 nan 0.000 0.520 236 A N 1.044 123.935 122.820 0.117 0.000 2.609 236 A HA 0.326 4.646 4.320 -0.000 0.000 0.235 236 A C 0.718 178.354 177.584 0.087 0.000 1.092 236 A CA 0.950 53.063 52.037 0.127 0.000 0.780 236 A CB -0.128 19.008 19.000 0.226 0.000 1.031 236 A HN 0.457 nan 8.150 nan 0.000 0.515 237 T N -2.256 112.323 114.554 0.040 0.000 2.903 237 T HA 0.630 4.979 4.350 -0.000 0.000 0.299 237 T C -1.018 173.614 174.700 -0.112 0.000 1.093 237 T CA -0.607 61.430 62.100 -0.104 0.000 1.002 237 T CB 1.437 70.218 68.868 -0.145 0.000 1.127 237 T HN 1.082 nan 8.240 nan 0.000 0.488 238 V N 2.396 122.179 119.914 -0.219 0.000 2.623 238 V HA 0.464 4.584 4.120 -0.000 0.000 0.304 238 V C -0.793 175.159 176.094 -0.236 0.000 1.054 238 V CA -0.813 61.376 62.300 -0.186 0.000 0.882 238 V CB 1.959 33.631 31.823 -0.252 0.000 1.002 238 V HN 1.012 nan 8.190 nan 0.000 0.424 239 E N 3.673 123.783 120.200 -0.150 0.000 2.073 239 E HA 0.534 4.884 4.350 -0.000 0.000 0.269 239 E C -1.366 175.162 176.600 -0.121 0.000 0.917 239 E CA -0.516 55.783 56.400 -0.167 0.000 0.757 239 E CB 2.034 31.666 29.700 -0.113 0.000 1.111 239 E HN 0.519 nan 8.360 nan 0.000 0.410 240 D N 3.932 124.231 120.400 -0.168 0.000 2.613 240 D HA 0.202 4.842 4.640 -0.000 0.000 0.230 240 D C -2.573 173.737 176.300 0.016 0.000 1.365 240 D CA -1.674 52.313 54.000 -0.022 0.000 0.976 240 D CB 2.002 42.754 40.800 -0.079 0.000 1.415 240 D HN 0.150 nan 8.370 nan 0.000 0.589 241 P HA 0.256 nan 4.420 nan 0.000 0.276 241 P C -0.037 177.097 177.300 -0.277 0.000 1.252 241 P CA -0.572 62.387 63.100 -0.235 0.000 0.802 241 P CB 0.630 31.682 31.700 -1.081 0.000 1.035 242 F N 0.881 120.569 119.950 -0.437 0.000 2.578 242 F HA 0.333 4.860 4.527 0.000 0.000 0.381 242 F C 1.430 177.046 175.800 -0.307 0.000 1.069 242 F CA 2.099 59.840 58.000 -0.432 0.000 1.231 242 F CB -0.267 38.264 39.000 -0.781 0.000 1.086 242 F HN 0.691 nan 8.300 nan 0.000 0.564 243 G N 3.541 111.789 108.800 -0.920 0.000 2.260 243 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.179 243 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.179 243 G C -0.170 174.484 174.900 -0.410 0.000 1.002 243 G CA -0.141 44.598 45.100 -0.602 0.000 0.677 243 G HN 0.712 nan 8.290 nan 0.000 0.486 244 Q N 1.144 120.715 119.800 -0.383 0.000 2.205 244 Q HA 0.663 5.003 4.340 -0.000 0.000 0.249 244 Q C -2.245 173.611 176.000 -0.240 0.000 0.948 244 Q CA -1.719 53.928 55.803 -0.260 0.000 0.895 244 Q CB 1.258 29.867 28.738 -0.215 0.000 1.249 244 Q HN 0.192 nan 8.270 nan 0.000 0.458 245 P HA 0.122 nan 4.420 nan 0.000 0.268 245 P C -2.543 174.647 177.300 -0.183 0.000 1.208 245 P CA -0.743 62.269 63.100 -0.147 0.000 0.777 245 P CB -0.098 31.545 31.700 -0.095 0.000 0.875 246 P HA 0.262 nan 4.420 nan 0.000 0.281 246 P C -0.662 176.420 177.300 -0.363 0.000 1.249 246 P CA -0.290 62.625 63.100 -0.308 0.000 0.810 246 P CB 0.621 32.103 31.700 -0.363 0.000 1.008 247 I N -0.554 119.772 120.570 -0.407 0.000 2.330 247 I HA 0.478 4.648 4.170 -0.000 0.000 0.289 247 I C -0.749 175.148 176.117 -0.367 0.000 1.001 247 I CA -0.802 60.312 61.300 -0.311 0.000 1.193 247 I CB 0.612 38.454 38.000 -0.263 0.000 1.345 247 I HN 0.303 nan 8.210 nan 0.000 0.461 248 H N 4.070 123.103 119.070 -0.063 0.000 2.463 248 H HA 0.777 5.333 4.556 -0.000 0.000 0.332 248 H C 0.427 175.735 175.328 -0.033 0.000 1.127 248 H CA 0.295 56.318 56.048 -0.042 0.000 1.238 248 H CB 1.856 31.602 29.762 -0.027 0.000 1.478 248 H HN 1.121 nan 8.280 nan 0.000 0.499 249 G N 1.404 110.264 108.800 0.100 0.000 2.907 249 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 249 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 249 G C 0.490 175.399 174.900 0.015 0.000 1.115 249 G CA -0.319 44.814 45.100 0.056 0.000 0.760 249 G HN 0.732 nan 8.290 nan 0.000 0.620 250 R N 0.732 121.250 120.500 0.030 0.000 2.105 250 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 250 R C 2.333 178.638 176.300 0.009 0.000 1.135 250 R CA 2.287 58.402 56.100 0.025 0.000 0.967 250 R CB -0.191 30.145 30.300 0.061 0.000 0.861 250 R HN 0.690 nan 8.270 nan 0.000 0.442 251 E N 0.569 120.780 120.200 0.018 0.000 2.013 251 E HA -0.261 4.088 4.350 -0.000 0.000 0.202 251 E C 1.965 178.574 176.600 0.015 0.000 1.018 251 E CA 2.027 58.438 56.400 0.018 0.000 0.834 251 E CB -0.065 29.648 29.700 0.021 0.000 0.770 251 E HN 0.333 nan 8.360 nan 0.000 0.459 252 Q N -0.595 119.213 119.800 0.013 0.000 2.181 252 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 252 Q C 2.243 178.257 176.000 0.023 0.000 0.980 252 Q CA 1.432 57.245 55.803 0.017 0.000 0.862 252 Q CB -0.143 28.599 28.738 0.006 0.000 0.905 252 Q HN 0.393 nan 8.270 nan 0.000 0.429 253 I N 0.067 120.619 120.570 -0.030 0.000 2.493 253 I HA -0.219 3.950 4.170 -0.000 0.000 0.254 253 I C 2.253 178.389 176.117 0.032 0.000 1.160 253 I CA 0.696 61.967 61.300 -0.048 0.000 1.445 253 I CB -0.278 37.545 38.000 -0.295 0.000 1.086 253 I HN 0.137 nan 8.210 nan 0.000 0.433 254 A N 0.894 123.722 122.820 0.013 0.000 1.873 254 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 254 A C 2.575 180.173 177.584 0.023 0.000 1.186 254 A CA 1.774 53.822 52.037 0.019 0.000 0.616 254 A CB -0.854 18.156 19.000 0.017 0.000 0.823 254 A HN 0.394 nan 8.150 nan 0.000 0.442 255 A N -1.169 121.675 122.820 0.040 0.000 1.933 255 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 255 A C 2.057 179.673 177.584 0.052 0.000 1.175 255 A CA 1.644 53.704 52.037 0.039 0.000 0.628 255 A CB -0.700 18.329 19.000 0.048 0.000 0.814 255 A HN 0.766 nan 8.150 nan 0.000 0.444 256 F N 1.084 121.010 119.950 -0.039 0.000 2.146 256 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 256 F C 2.460 178.243 175.800 -0.028 0.000 1.096 256 F CA 1.663 59.643 58.000 -0.034 0.000 1.275 256 F CB -0.495 38.476 39.000 -0.048 0.000 1.008 256 F HN 0.176 nan 8.300 nan 0.000 0.480 257 S N 0.651 116.233 115.700 -0.196 0.000 2.351 257 S HA -0.229 4.241 4.470 -0.000 0.000 0.220 257 S C 2.118 176.553 174.600 -0.274 0.000 1.035 257 S CA 1.591 59.632 58.200 -0.266 0.000 1.031 257 S CB -0.436 62.728 63.200 -0.059 0.000 0.928 257 S HN 0.375 nan 8.310 nan 0.000 0.433 258 R N 0.644 121.049 120.500 -0.159 0.000 2.152 258 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 258 R C 2.484 178.691 176.300 -0.154 0.000 1.117 258 R CA 1.202 57.228 56.100 -0.123 0.000 0.981 258 R CB -0.225 30.035 30.300 -0.068 0.000 0.870 258 R HN 0.296 nan 8.270 nan 0.000 0.451 259 Q N -0.002 119.677 119.800 -0.202 0.000 2.197 259 Q HA -0.077 4.263 4.340 -0.000 0.000 0.207 259 Q C 0.418 176.278 176.000 -0.233 0.000 0.984 259 Q CA 1.663 57.352 55.803 -0.190 0.000 0.869 259 Q CB -0.034 28.595 28.738 -0.181 0.000 0.906 259 Q HN 0.315 nan 8.270 nan 0.000 0.426 266 V N 3.709 123.614 119.914 -0.014 0.000 2.803 266 V HA 0.210 4.330 4.120 -0.000 0.000 0.244 266 V C -1.788 174.297 176.094 -0.015 0.000 1.813 266 V CA -0.815 61.475 62.300 -0.017 0.000 0.835 266 V CB 1.771 33.572 31.823 -0.035 0.000 1.279 266 V HN 0.865 nan 8.190 nan 0.000 0.496 267 R N 3.937 124.436 120.500 -0.002 0.000 2.500 267 R HA 0.897 5.237 4.340 -0.000 0.000 0.299 267 R C -0.539 175.778 176.300 0.028 0.000 1.038 267 R CA -0.269 55.833 56.100 0.004 0.000 0.903 267 R CB 2.016 32.319 30.300 0.005 0.000 1.177 267 R HN 0.993 nan 8.270 nan 0.000 0.455 268 A N 3.707 126.547 122.820 0.033 0.000 2.302 268 A HA 0.487 4.807 4.320 -0.000 0.000 0.295 268 A C -0.032 177.600 177.584 0.080 0.000 1.235 268 A CA -0.683 51.410 52.037 0.093 0.000 0.876 268 A CB 0.011 19.057 19.000 0.077 0.000 1.133 268 A HN 0.906 nan 8.150 nan 0.000 0.533 269 C N 2.710 122.086 119.300 0.128 0.000 2.376 269 C HA 0.625 5.085 4.460 -0.000 0.000 0.335 269 C C 0.416 175.504 174.990 0.163 0.000 1.229 269 C CA -1.181 57.899 59.018 0.103 0.000 1.867 269 C CB -0.099 27.687 27.740 0.077 0.000 2.319 269 C HN 0.789 nan 8.230 nan 0.000 0.515 270 L N 2.812 124.106 121.223 0.118 0.000 2.367 270 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 270 L C 1.386 178.332 176.870 0.126 0.000 1.129 270 L CA 0.368 55.296 54.840 0.146 0.000 0.839 270 L CB 1.607 43.717 42.059 0.084 0.000 1.133 270 L HN 1.010 nan 8.230 nan 0.000 0.453 271 T N -0.529 114.112 114.554 0.145 0.000 3.081 271 T HA 0.319 4.669 4.350 -0.000 0.000 0.250 271 T C 0.623 175.364 174.700 0.069 0.000 1.100 271 T CA 0.227 62.382 62.100 0.092 0.000 1.038 271 T CB 0.460 69.376 68.868 0.079 0.000 0.962 271 T HN 0.779 nan 8.240 nan 0.000 0.516 272 G N 1.208 110.054 108.800 0.076 0.000 2.349 272 G HA2 0.495 4.454 3.960 -0.000 0.000 0.294 272 G HA3 0.495 4.454 3.960 -0.000 0.000 0.294 272 G C -3.224 171.708 174.900 0.053 0.000 1.380 272 G CA -1.194 43.937 45.100 0.053 0.000 0.811 272 G HN -0.083 nan 8.290 nan 0.000 0.519 273 P HA 0.317 nan 4.420 nan 0.000 0.267 273 P C -0.014 177.308 177.300 0.036 0.000 1.201 273 P CA -0.329 62.788 63.100 0.029 0.000 0.775 273 P CB 0.692 32.402 31.700 0.016 0.000 0.854 274 V N 3.788 123.720 119.914 0.030 0.000 2.546 274 V HA 0.242 4.362 4.120 -0.000 0.000 0.284 274 V C 0.644 176.747 176.094 0.014 0.000 1.050 274 V CA -0.197 62.123 62.300 0.034 0.000 0.981 274 V CB 0.766 32.605 31.823 0.028 0.000 0.990 274 V HN 0.398 nan 8.190 nan 0.000 0.474 275 R N 3.388 123.896 120.500 0.013 0.000 2.229 275 R HA 0.718 5.057 4.340 -0.000 0.000 0.328 275 R C -0.187 176.103 176.300 -0.016 0.000 1.009 275 R CA -0.329 55.765 56.100 -0.010 0.000 0.864 275 R CB 1.151 31.445 30.300 -0.012 0.000 1.085 275 R HN 0.866 nan 8.270 nan 0.000 0.453 276 A N 1.851 124.643 122.820 -0.046 0.000 2.343 276 A HA 0.611 4.931 4.320 -0.000 0.000 0.316 276 A C 0.033 177.534 177.584 -0.139 0.000 1.104 276 A CA -0.577 51.422 52.037 -0.063 0.000 0.768 276 A CB 0.983 19.946 19.000 -0.063 0.000 1.213 276 A HN 0.792 nan 8.150 nan 0.000 0.456 277 S N 1.187 116.816 115.700 -0.118 0.000 2.623 277 S HA 0.461 4.931 4.470 -0.000 0.000 0.278 277 S C 0.251 174.711 174.600 -0.233 0.000 1.148 277 S CA -0.347 57.746 58.200 -0.179 0.000 1.028 277 S CB 0.297 63.462 63.200 -0.059 0.000 1.145 277 S HN 0.684 nan 8.310 nan 0.000 0.523 278 H N 0.497 119.572 119.070 0.009 0.000 2.674 278 H HA 0.324 4.879 4.556 -0.000 0.000 0.274 278 H C -0.100 175.233 175.328 0.008 0.000 1.121 278 H CA 0.043 56.094 56.048 0.004 0.000 1.132 278 H CB -0.516 29.246 29.762 0.000 0.000 1.606 278 H HN 0.833 nan 8.280 nan 0.000 0.558 279 N N -0.962 117.801 118.700 0.106 0.000 2.480 279 N HA 0.222 4.961 4.740 -0.000 0.000 0.281 279 N C 0.680 176.234 175.510 0.073 0.000 1.381 279 N CA -0.008 53.088 53.050 0.076 0.000 0.903 279 N CB 1.055 39.577 38.487 0.058 0.000 1.274 279 N HN 0.046 nan 8.380 nan 0.000 0.505 280 G N 0.287 109.138 108.800 0.085 0.000 2.295 280 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.287 280 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.287 280 G C -0.189 174.830 174.900 0.197 0.000 1.055 280 G CA 0.100 45.276 45.100 0.126 0.000 0.922 280 G HN 0.501 nan 8.290 nan 0.000 0.503 281 C N -1.159 118.225 119.300 0.140 0.000 2.779 281 C HA 1.027 5.487 4.460 -0.000 0.000 0.314 281 C C 0.779 175.843 174.990 0.123 0.000 1.231 281 C CA 0.155 59.250 59.018 0.128 0.000 1.652 281 C CB 1.779 29.549 27.740 0.049 0.000 2.198 281 C HN 1.215 nan 8.230 nan 0.000 0.483 282 G N -0.038 108.833 108.800 0.118 0.000 2.695 282 G HA2 0.877 4.837 3.960 -0.000 0.000 0.290 282 G HA3 0.877 4.837 3.960 -0.000 0.000 0.290 282 G C -1.863 173.072 174.900 0.059 0.000 1.410 282 G CA -0.131 45.029 45.100 0.099 0.000 0.844 282 G HN 1.323 nan 8.290 nan 0.000 0.478 283 A N 0.198 123.051 122.820 0.055 0.000 2.459 283 A HA 0.825 5.145 4.320 -0.000 0.000 0.296 283 A C -0.566 177.067 177.584 0.082 0.000 1.039 283 A CA -0.475 51.598 52.037 0.060 0.000 0.698 283 A CB 1.202 20.215 19.000 0.022 0.000 1.261 283 A HN 1.593 nan 8.150 nan 0.000 0.405 284 M N 1.786 121.468 119.600 0.138 0.000 2.470 284 M HA 0.729 5.208 4.480 -0.000 0.000 0.285 284 M C -3.124 173.345 176.300 0.282 0.000 1.213 284 M CA -1.705 53.700 55.300 0.176 0.000 0.901 284 M CB 2.846 35.544 32.600 0.163 0.000 1.718 284 M HN 0.283 nan 8.290 nan 0.000 0.469 285 P HA 0.575 nan 4.420 nan 0.000 0.301 285 P C -1.789 175.689 177.300 0.297 0.000 1.338 285 P CA -0.199 63.012 63.100 0.185 0.000 0.834 285 P CB 0.487 32.241 31.700 0.090 0.000 0.967 286 F N 0.654 120.640 119.950 0.060 0.000 2.645 286 F HA 0.771 5.298 4.527 -0.000 0.000 0.310 286 F C -0.747 175.076 175.800 0.038 0.000 1.102 286 F CA -1.564 56.466 58.000 0.050 0.000 0.952 286 F CB 1.824 40.861 39.000 0.061 0.000 1.326 286 F HN 0.206 nan 8.300 nan 0.000 0.456 287 R N 1.093 121.677 120.500 0.141 0.000 2.732 287 R HA 0.869 5.208 4.340 -0.000 0.000 0.278 287 R C -2.145 174.220 176.300 0.110 0.000 0.976 287 R CA -0.828 55.288 56.100 0.027 0.000 0.963 287 R CB 2.185 32.506 30.300 0.035 0.000 1.150 287 R HN 0.742 nan 8.270 nan 0.000 0.478 288 V N 3.151 123.081 119.914 0.027 0.000 2.439 288 V HA 0.225 4.345 4.120 -0.000 0.000 0.277 288 V C -0.766 175.328 176.094 0.001 0.000 1.008 288 V CA -0.701 61.625 62.300 0.044 0.000 0.846 288 V CB 1.209 33.045 31.823 0.021 0.000 1.031 288 V HN 0.856 nan 8.190 nan 0.000 0.441 289 E N 5.630 125.840 120.200 0.018 0.000 2.366 289 E HA 0.639 4.989 4.350 -0.000 0.000 0.266 289 E C 0.114 176.720 176.600 0.009 0.000 1.051 289 E CA 0.051 56.459 56.400 0.014 0.000 0.884 289 E CB 1.075 30.788 29.700 0.021 0.000 1.006 289 E HN 0.733 nan 8.360 nan 0.000 0.417 290 M N -0.651 118.960 119.600 0.019 0.000 3.855 290 M HA 0.516 4.996 4.480 -0.000 0.000 0.367 290 M C -1.588 174.746 176.300 0.056 0.000 1.680 290 M CA -0.834 54.482 55.300 0.028 0.000 0.869 290 M CB 1.249 33.858 32.600 0.016 0.000 2.350 290 M HN 0.188 nan 8.290 nan 0.000 0.481 291 V N 1.488 121.451 119.914 0.082 0.000 2.629 291 V HA 0.214 4.334 4.120 -0.000 0.000 0.263 291 V C -1.730 174.462 176.094 0.162 0.000 0.959 291 V CA -0.134 62.225 62.300 0.097 0.000 0.869 291 V CB 1.007 32.861 31.823 0.052 0.000 1.060 291 V HN 0.785 nan 8.190 nan 0.000 0.474 292 W N 5.443 126.738 121.300 -0.009 0.000 2.565 292 W HA 0.274 4.934 4.660 -0.000 0.000 0.325 292 W C 0.931 177.449 176.519 -0.001 0.000 1.408 292 W CA -0.149 57.193 57.345 -0.005 0.000 1.350 292 W CB -0.326 29.134 29.460 0.000 0.000 1.426 292 W HN 0.777 nan 8.180 nan 0.000 0.538 293 N N 4.816 123.448 118.700 -0.114 0.000 2.584 293 N HA -0.222 4.518 4.740 -0.000 0.000 0.291 293 N C 1.005 176.409 175.510 -0.176 0.000 1.203 293 N CA 1.299 54.205 53.050 -0.241 0.000 0.735 293 N CB -0.638 37.535 38.487 -0.524 0.000 0.936 293 N HN 1.124 nan 8.380 nan 0.000 0.549 294 G N 1.353 110.107 108.800 -0.076 0.000 2.280 294 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.282 294 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.282 294 G C 0.017 174.888 174.900 -0.049 0.000 1.000 294 G CA 1.139 46.206 45.100 -0.055 0.000 0.751 294 G HN 0.712 nan 8.290 nan 0.000 0.515 295 Q N -0.027 119.750 119.800 -0.040 0.000 2.337 295 Q HA 0.408 4.748 4.340 -0.000 0.000 0.260 295 Q C -2.435 173.595 176.000 0.049 0.000 0.982 295 Q CA -2.173 53.623 55.803 -0.012 0.000 0.734 295 Q CB 2.669 31.378 28.738 -0.047 0.000 1.272 295 Q HN 0.177 nan 8.270 nan 0.000 0.461 296 P HA -0.031 nan 4.420 nan 0.000 0.269 296 P C -0.661 176.691 177.300 0.085 0.000 1.211 296 P CA 0.001 63.136 63.100 0.060 0.000 0.781 296 P CB 0.443 32.166 31.700 0.038 0.000 0.877 297 C N -0.628 118.725 119.300 0.087 0.000 3.178 297 C HA 0.751 5.211 4.460 -0.000 0.000 0.428 297 C C -0.363 174.657 174.990 0.050 0.000 0.967 297 C CA -0.888 58.185 59.018 0.092 0.000 1.205 297 C CB 0.630 28.470 27.740 0.166 0.000 1.584 297 C HN 0.731 nan 8.230 nan 0.000 0.591 298 A N 4.143 126.984 122.820 0.034 0.000 2.286 298 A HA 0.865 5.185 4.320 -0.000 0.000 0.286 298 A C -0.719 176.855 177.584 -0.016 0.000 1.097 298 A CA -0.680 51.361 52.037 0.008 0.000 0.821 298 A CB 0.887 19.894 19.000 0.012 0.000 1.076 298 A HN 1.516 nan 8.150 nan 0.000 0.490 299 L N 1.682 122.874 121.223 -0.052 0.000 2.439 299 L HA 0.345 4.685 4.340 -0.000 0.000 0.270 299 L C -1.617 175.180 176.870 -0.120 0.000 0.972 299 L CA -0.483 54.300 54.840 -0.096 0.000 0.836 299 L CB 1.830 43.769 42.059 -0.199 0.000 1.255 299 L HN 0.705 nan 8.230 nan 0.000 0.404 300 D N 4.247 124.595 120.400 -0.087 0.000 2.274 300 D HA 0.472 5.112 4.640 -0.000 0.000 0.239 300 D C -0.286 175.911 176.300 -0.171 0.000 1.104 300 D CA 0.020 53.944 54.000 -0.127 0.000 0.840 300 D CB 2.560 43.329 40.800 -0.051 0.000 1.100 300 D HN 0.174 nan 8.370 nan 0.000 0.477 301 V N 2.421 122.069 119.914 -0.443 0.000 3.113 301 V HA 0.570 4.689 4.120 -0.000 0.000 0.316 301 V C 0.081 175.905 176.094 -0.449 0.000 1.125 301 V CA -0.921 61.112 62.300 -0.446 0.000 1.026 301 V CB 2.907 34.289 31.823 -0.735 0.000 1.080 301 V HN 0.391 nan 8.190 nan 0.000 0.444 302 I N 1.466 121.998 120.570 -0.063 0.000 2.534 302 I HA 0.407 4.577 4.170 -0.000 0.000 0.286 302 I C -1.600 174.717 176.117 0.333 0.000 1.094 302 I CA -0.167 61.214 61.300 0.134 0.000 1.055 302 I CB 2.092 40.168 38.000 0.127 0.000 1.225 302 I HN 0.641 nan 8.210 nan 0.000 0.435 303 D N 5.291 125.955 120.400 0.440 0.000 2.185 303 D HA 0.584 5.224 4.640 -0.000 0.000 0.247 303 D C -0.636 175.786 176.300 0.203 0.000 1.027 303 D CA -0.135 54.075 54.000 0.349 0.000 0.861 303 D CB 2.861 43.879 40.800 0.363 0.000 1.202 303 D HN 0.033 nan 8.370 nan 0.000 0.453 304 V N 2.927 122.920 119.914 0.130 0.000 2.577 304 V HA 0.570 4.690 4.120 -0.000 0.000 0.303 304 V C -0.298 175.770 176.094 -0.042 0.000 1.042 304 V CA -0.648 61.688 62.300 0.060 0.000 0.872 304 V CB 1.345 33.227 31.823 0.099 0.000 0.998 304 V HN 0.458 nan 8.190 nan 0.000 0.423 305 M N 4.084 123.611 119.600 -0.122 0.000 2.484 305 M HA 0.684 5.164 4.480 -0.000 0.000 0.289 305 M C -0.810 175.274 176.300 -0.359 0.000 1.206 305 M CA -0.649 54.466 55.300 -0.309 0.000 0.892 305 M CB 2.796 35.059 32.600 -0.561 0.000 1.712 305 M HN 0.522 nan 8.290 nan 0.000 0.462 306 R N 1.351 121.621 120.500 -0.383 0.000 2.589 306 R HA 0.785 5.125 4.340 -0.000 0.000 0.293 306 R C -1.961 174.076 176.300 -0.439 0.000 0.963 306 R CA -0.355 55.597 56.100 -0.247 0.000 0.905 306 R CB 1.303 31.546 30.300 -0.095 0.000 1.144 306 R HN 0.683 nan 8.270 nan 0.000 0.459 307 F N 2.136 122.067 119.950 -0.031 0.000 2.480 307 F HA 0.256 4.783 4.527 -0.000 0.000 0.329 307 F C 0.339 176.133 175.800 -0.010 0.000 1.091 307 F CA -0.611 57.372 58.000 -0.028 0.000 0.972 307 F CB 1.497 40.475 39.000 -0.036 0.000 1.150 307 F HN 0.623 nan 8.300 nan 0.000 0.467 308 D N 0.559 121.058 120.400 0.166 0.000 2.478 308 D HA 0.329 4.969 4.640 -0.000 0.000 0.274 308 D C 1.236 177.562 176.300 0.043 0.000 1.234 308 D CA 0.012 54.066 54.000 0.091 0.000 1.069 308 D CB -0.160 40.705 40.800 0.108 0.000 1.113 308 D HN 0.595 nan 8.370 nan 0.000 0.571 309 E N -1.252 118.884 120.200 -0.105 0.000 2.209 309 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 309 E C 1.617 178.080 176.600 -0.228 0.000 0.993 309 E CA 1.773 58.046 56.400 -0.213 0.000 0.819 309 E CB -1.361 28.137 29.700 -0.336 0.000 0.745 309 E HN 0.704 nan 8.360 nan 0.000 0.477 310 H N -1.618 117.484 119.070 0.053 0.000 2.547 310 H HA 0.435 4.990 4.556 -0.000 0.000 0.266 310 H C 1.716 177.073 175.328 0.049 0.000 0.988 310 H CA 0.391 56.465 56.048 0.044 0.000 1.147 310 H CB 0.718 30.508 29.762 0.047 0.000 1.365 310 H HN 0.559 nan 8.280 nan 0.000 0.589 311 G N 0.766 109.650 108.800 0.140 0.000 2.136 311 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.242 311 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.242 311 G C 0.040 175.089 174.900 0.249 0.000 0.989 311 G CA -0.445 44.718 45.100 0.105 0.000 0.682 311 G HN 0.173 nan 8.290 nan 0.000 0.522 312 R N -0.037 120.634 120.500 0.284 0.000 2.368 312 R HA 0.467 4.807 4.340 -0.000 0.000 0.302 312 R C 0.958 177.367 176.300 0.181 0.000 1.002 312 R CA -1.239 55.003 56.100 0.236 0.000 0.929 312 R CB 0.610 31.011 30.300 0.169 0.000 1.073 312 R HN 0.318 nan 8.270 nan 0.000 0.464 313 I N 3.248 123.788 120.570 -0.049 0.000 2.705 313 I HA -0.141 4.029 4.170 -0.000 0.000 0.291 313 I C 1.927 177.913 176.117 -0.218 0.000 1.146 313 I CA 0.537 61.540 61.300 -0.496 0.000 1.383 313 I CB 0.103 37.610 38.000 -0.822 0.000 1.454 313 I HN 0.499 nan 8.210 nan 0.000 0.581 314 Q N 3.879 123.587 119.800 -0.152 0.000 2.378 314 Q HA -0.024 4.316 4.340 -0.000 0.000 0.205 314 Q C 0.205 176.198 176.000 -0.012 0.000 0.954 314 Q CA 0.881 56.673 55.803 -0.018 0.000 0.901 314 Q CB 0.552 29.299 28.738 0.013 0.000 0.981 314 Q HN 0.686 nan 8.270 nan 0.000 0.483 315 T N 0.354 114.853 114.554 -0.092 0.000 3.012 315 T HA 0.452 4.802 4.350 -0.000 0.000 0.330 315 T C -1.874 172.765 174.700 -0.101 0.000 1.321 315 T CA -0.637 61.435 62.100 -0.048 0.000 1.067 315 T CB 1.527 70.377 68.868 -0.031 0.000 1.235 315 T HN 0.176 nan 8.240 nan 0.000 0.479 316 M N 3.325 122.908 119.600 -0.027 0.000 2.421 316 M HA 0.551 5.031 4.480 -0.000 0.000 0.287 316 M C -2.137 174.167 176.300 0.006 0.000 1.183 316 M CA -0.453 54.826 55.300 -0.035 0.000 0.916 316 M CB 2.231 34.843 32.600 0.020 0.000 1.701 316 M HN 0.773 nan 8.290 nan 0.000 0.470 317 Q N 2.155 121.959 119.800 0.008 0.000 2.289 317 Q HA 0.814 5.154 4.340 -0.000 0.000 0.270 317 Q C -1.296 174.682 176.000 -0.036 0.000 1.038 317 Q CA -0.663 55.139 55.803 -0.001 0.000 0.812 317 Q CB 2.504 31.225 28.738 -0.029 0.000 1.300 317 Q HN 0.779 nan 8.270 nan 0.000 0.427 318 A N 1.964 124.777 122.820 -0.012 0.000 2.330 318 A HA 0.733 5.053 4.320 -0.000 0.000 0.327 318 A C -1.601 175.964 177.584 -0.033 0.000 1.155 318 A CA -0.453 51.672 52.037 0.147 0.000 0.803 318 A CB 0.591 19.839 19.000 0.414 0.000 1.208 318 A HN 0.696 nan 8.150 nan 0.000 0.477 319 Y N 3.772 124.213 120.300 0.235 0.000 2.478 319 Y HA 0.527 5.077 4.550 -0.000 0.000 0.329 319 Y C 0.002 176.011 175.900 0.181 0.000 0.967 319 Y CA 0.010 58.179 58.100 0.115 0.000 1.255 319 Y CB 0.773 39.244 38.460 0.019 0.000 1.103 319 Y HN 0.822 nan 8.280 nan 0.000 0.497 320 W N 0.809 122.164 121.300 0.092 0.000 2.895 320 W HA 0.745 5.404 4.660 -0.000 0.000 0.377 320 W C -1.481 175.050 176.519 0.020 0.000 1.191 320 W CA -0.869 56.494 57.345 0.029 0.000 1.179 320 W CB 0.919 30.363 29.460 -0.026 0.000 1.469 320 W HN 0.504 nan 8.180 nan 0.000 0.577 321 S N -1.193 114.579 115.700 0.120 0.000 2.688 321 S HA 0.125 4.594 4.470 -0.000 0.000 0.266 321 S C 0.163 174.857 174.600 0.158 0.000 1.061 321 S CA -0.121 58.039 58.200 -0.066 0.000 0.844 321 S CB 1.405 64.509 63.200 -0.160 0.000 1.103 321 S HN 0.481 nan 8.310 nan 0.000 0.471 322 E N 0.968 121.220 120.200 0.087 0.000 2.208 322 E HA -0.174 4.176 4.350 -0.000 0.000 0.202 322 E C 1.965 178.609 176.600 0.073 0.000 1.014 322 E CA 1.705 58.154 56.400 0.080 0.000 0.819 322 E CB -0.832 28.892 29.700 0.041 0.000 0.735 322 E HN 1.041 nan 8.360 nan 0.000 0.469 323 V N -0.971 118.978 119.914 0.057 0.000 3.186 323 V HA -0.143 3.977 4.120 -0.000 0.000 0.270 323 V C 0.833 176.963 176.094 0.059 0.000 1.149 323 V CA 1.892 64.222 62.300 0.049 0.000 1.160 323 V CB -0.559 31.284 31.823 0.032 0.000 0.758 323 V HN 0.172 nan 8.190 nan 0.000 0.516 324 N N 0.004 118.757 118.700 0.087 0.000 2.184 324 N HA 0.335 5.075 4.740 -0.000 0.000 0.206 324 N C -0.042 175.506 175.510 0.063 0.000 1.151 324 N CA -0.273 52.825 53.050 0.081 0.000 0.878 324 N CB 0.775 39.331 38.487 0.116 0.000 1.014 324 N HN 0.513 nan 8.380 nan 0.000 0.512 325 L N 0.862 122.125 121.223 0.067 0.000 2.326 325 L HA 0.504 4.843 4.340 -0.000 0.000 0.278 325 L C -0.207 176.695 176.870 0.053 0.000 1.092 325 L CA 0.046 54.912 54.840 0.044 0.000 0.810 325 L CB 1.056 43.138 42.059 0.037 0.000 1.153 325 L HN -0.118 nan 8.230 nan 0.000 0.439 326 S N 0.000 115.729 115.700 0.049 0.000 2.498 326 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 326 S CA 0.000 58.231 58.200 0.052 0.000 1.107 326 S CB 0.000 63.222 63.200 0.036 0.000 0.593 326 S HN 0.000 nan 8.310 nan 0.000 0.517