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 1a7n_1_H DATA FIRST_RESID 201 DATA SEQUENCE QVQLQESGPG LVAPSQSLSI TcTVSGFSLT GYGVNWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGNTDYN SALKSRLSIS KDNSKSQVFL KMNSLHTDDT ARYYcARERD DATA SEQUENCE YRLDYWGQGT TVTVSS 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 201 Q HA 0.000 nan 4.340 nan 0.000 0.214 201 Q C 0.000 175.905 176.000 -0.158 0.000 1.003 201 Q CA 0.000 55.747 55.803 -0.094 0.000 1.022 201 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 202 V N 3.413 123.127 119.914 -0.334 0.000 2.483 202 V HA 0.710 4.833 4.120 0.005 0.000 0.295 202 V C -0.234 175.721 176.094 -0.231 0.000 1.035 202 V CA -0.354 61.699 62.300 -0.412 0.000 0.896 202 V CB 1.735 32.845 31.823 -1.189 0.000 0.986 202 V HN 0.772 nan 8.190 nan 0.000 0.447 203 Q N 3.869 123.631 119.800 -0.064 0.000 2.331 203 Q HA 0.730 5.073 4.340 0.005 0.000 0.272 203 Q C -2.327 173.689 176.000 0.026 0.000 1.062 203 Q CA -0.745 55.048 55.803 -0.015 0.000 0.806 203 Q CB 2.227 30.950 28.738 -0.025 0.000 1.312 203 Q HN 0.636 nan 8.270 nan 0.000 0.431 204 L N 2.796 124.046 121.223 0.045 0.000 2.409 204 L HA 0.497 4.840 4.340 0.005 0.000 0.272 204 L C -0.977 175.916 176.870 0.039 0.000 0.980 204 L CA -0.248 54.611 54.840 0.030 0.000 0.826 204 L CB 2.199 44.274 42.059 0.026 0.000 1.268 204 L HN 0.603 nan 8.230 nan 0.000 0.407 205 Q N 2.313 122.123 119.800 0.017 0.000 2.274 205 Q HA 0.533 4.876 4.340 0.005 0.000 0.268 205 Q C -1.220 174.810 176.000 0.049 0.000 1.015 205 Q CA -0.868 54.960 55.803 0.041 0.000 0.775 205 Q CB 2.966 31.723 28.738 0.033 0.000 1.256 205 Q HN 0.465 nan 8.270 nan 0.000 0.442 206 E N 1.131 121.382 120.200 0.086 0.000 2.242 206 E HA 0.499 4.851 4.350 0.005 0.000 0.275 206 E C -0.918 175.747 176.600 0.109 0.000 1.002 206 E CA -0.400 56.079 56.400 0.132 0.000 0.841 206 E CB 1.527 31.343 29.700 0.194 0.000 1.109 206 E HN 0.525 nan 8.360 nan 0.000 0.394 207 S N 0.149 115.919 115.700 0.116 0.000 2.540 207 S HA 0.900 5.373 4.470 0.005 0.000 0.275 207 S C -0.187 174.454 174.600 0.068 0.000 1.123 207 S CA -0.845 57.401 58.200 0.078 0.000 0.907 207 S CB 1.914 65.152 63.200 0.063 0.000 1.081 207 S HN 0.602 nan 8.310 nan 0.000 0.476 208 G N 0.734 109.554 108.800 0.033 0.000 2.866 208 G HA2 0.738 4.701 3.960 0.005 0.000 0.289 208 G HA3 0.738 4.701 3.960 0.005 0.000 0.289 208 G C -2.289 172.601 174.900 -0.018 0.000 1.396 208 G CA -1.255 43.838 45.100 -0.010 0.000 0.848 208 G HN 0.560 nan 8.290 nan 0.000 0.515 209 P HA 0.184 nan 4.420 nan 0.000 0.240 209 P C 1.299 178.582 177.300 -0.027 0.000 1.190 209 P CA 1.399 64.476 63.100 -0.037 0.000 0.781 209 P CB 0.574 32.240 31.700 -0.056 0.000 0.931 210 G N 0.818 109.604 108.800 -0.023 0.000 2.588 210 G HA2 -0.228 3.735 3.960 0.005 0.000 0.273 210 G HA3 -0.228 3.735 3.960 0.005 0.000 0.273 210 G C -0.616 174.277 174.900 -0.011 0.000 1.211 210 G CA -0.251 44.844 45.100 -0.009 0.000 0.958 210 G HN 0.275 nan 8.290 nan 0.000 0.543 211 L N 1.380 122.597 121.223 -0.010 0.000 2.326 211 L HA 0.680 5.022 4.340 0.005 0.000 0.278 211 L C 0.518 177.376 176.870 -0.021 0.000 1.092 211 L CA -0.044 54.790 54.840 -0.010 0.000 0.810 211 L CB 0.897 42.952 42.059 -0.006 0.000 1.153 211 L HN 0.585 nan 8.230 nan 0.000 0.439 212 V N 1.840 121.740 119.914 -0.024 0.000 3.049 212 V HA 0.664 4.787 4.120 0.005 0.000 0.309 212 V C 0.058 176.133 176.094 -0.032 0.000 1.148 212 V CA -1.087 61.191 62.300 -0.035 0.000 0.990 212 V CB 1.888 33.680 31.823 -0.052 0.000 1.039 212 V HN 0.877 nan 8.190 nan 0.000 0.430 213 A N 3.789 126.586 122.820 -0.037 0.000 2.322 213 A HA 0.836 5.159 4.320 0.005 0.000 0.269 213 A C -2.525 175.028 177.584 -0.052 0.000 1.094 213 A CA -1.510 50.505 52.037 -0.037 0.000 0.807 213 A CB 0.078 19.056 19.000 -0.035 0.000 1.047 213 A HN 0.627 nan 8.150 nan 0.000 0.487 214 P HA 0.155 nan 4.420 nan 0.000 0.267 214 P C 0.474 177.709 177.300 -0.108 0.000 1.200 214 P CA 0.783 63.832 63.100 -0.086 0.000 0.772 214 P CB 0.817 32.475 31.700 -0.071 0.000 0.855 215 S N -2.194 113.408 115.700 -0.164 0.000 2.691 215 S HA -0.145 4.328 4.470 0.005 0.000 0.262 215 S C 0.640 175.175 174.600 -0.109 0.000 1.284 215 S CA 1.002 59.113 58.200 -0.148 0.000 1.372 215 S CB -1.163 61.975 63.200 -0.103 0.000 1.693 215 S HN 0.597 nan 8.310 nan 0.000 0.647 216 Q N 1.214 120.956 119.800 -0.098 0.000 2.222 216 Q HA 0.636 4.979 4.340 0.005 0.000 0.211 216 Q C 0.618 176.564 176.000 -0.089 0.000 1.013 216 Q CA 0.117 55.871 55.803 -0.081 0.000 0.993 216 Q CB 0.810 29.506 28.738 -0.069 0.000 1.151 216 Q HN 0.620 nan 8.270 nan 0.000 0.544 217 S N -0.500 115.150 115.700 -0.083 0.000 2.681 217 S HA 0.761 5.234 4.470 0.005 0.000 0.299 217 S C -0.649 173.890 174.600 -0.103 0.000 1.113 217 S CA -0.807 57.339 58.200 -0.092 0.000 1.013 217 S CB 1.311 64.460 63.200 -0.085 0.000 1.076 217 S HN 0.428 nan 8.310 nan 0.000 0.534 218 L N 0.961 122.109 121.223 -0.126 0.000 2.381 218 L HA 0.819 5.162 4.340 0.005 0.000 0.268 218 L C -0.703 176.064 176.870 -0.171 0.000 0.997 218 L CA -0.050 54.695 54.840 -0.159 0.000 0.818 218 L CB 2.280 44.213 42.059 -0.210 0.000 1.310 218 L HN 0.889 nan 8.230 nan 0.000 0.416 219 S N 4.501 120.106 115.700 -0.157 0.000 2.614 219 S HA 0.756 5.229 4.470 0.005 0.000 0.288 219 S C -1.062 173.468 174.600 -0.118 0.000 1.137 219 S CA -0.499 57.620 58.200 -0.134 0.000 0.992 219 S CB 0.751 63.894 63.200 -0.095 0.000 1.026 219 S HN 0.517 nan 8.310 nan 0.000 0.486 220 I N 3.223 123.705 120.570 -0.146 0.000 2.530 220 I HA 0.430 4.602 4.170 0.005 0.000 0.297 220 I C -0.173 176.029 176.117 0.141 0.000 1.011 220 I CA -0.505 60.750 61.300 -0.075 0.000 1.107 220 I CB 2.574 40.441 38.000 -0.221 0.000 1.285 220 I HN 0.459 nan 8.210 nan 0.000 0.436 221 T N 3.827 118.520 114.554 0.232 0.000 2.797 221 T HA 0.237 4.590 4.350 0.005 0.000 0.279 221 T C -0.920 173.923 174.700 0.238 0.000 0.991 221 T CA -0.363 61.897 62.100 0.267 0.000 0.979 221 T CB 1.214 70.235 68.868 0.255 0.000 0.943 221 T HN 0.646 nan 8.240 nan 0.000 0.444 222 c N 4.803 123.498 118.600 0.158 0.000 2.239 222 c HA 0.610 5.183 4.570 0.005 0.000 0.323 222 c C 0.380 174.409 174.090 -0.102 0.000 1.205 222 c CA -0.326 56.010 56.329 0.013 0.000 1.584 222 c CB -1.465 40.919 42.510 -0.209 0.000 2.201 222 c HN 0.911 nan 8.230 nan 0.000 0.475 223 T N 5.922 120.435 114.554 -0.068 0.000 2.767 223 T HA 0.495 4.848 4.350 0.005 0.000 0.288 223 T C 0.099 174.724 174.700 -0.125 0.000 0.963 223 T CA -0.290 61.748 62.100 -0.103 0.000 1.019 223 T CB 1.104 69.941 68.868 -0.053 0.000 0.923 223 T HN 0.949 nan 8.240 nan 0.000 0.468 224 V N 1.084 120.874 119.914 -0.206 0.000 2.769 224 V HA 0.953 5.076 4.120 0.005 0.000 0.312 224 V C -0.406 175.495 176.094 -0.321 0.000 1.058 224 V CA -0.555 61.577 62.300 -0.281 0.000 0.952 224 V CB 2.092 33.612 31.823 -0.506 0.000 1.019 224 V HN 0.809 nan 8.190 nan 0.000 0.445 225 S N 1.416 116.950 115.700 -0.276 0.000 2.546 225 S HA 0.827 5.299 4.470 0.005 0.000 0.274 225 S C 0.583 175.087 174.600 -0.159 0.000 1.121 225 S CA 0.136 58.206 58.200 -0.216 0.000 0.887 225 S CB 1.397 64.530 63.200 -0.111 0.000 1.094 225 S HN 2.357 nan 8.310 nan 0.000 0.474 226 G N 1.046 109.765 108.800 -0.135 0.000 2.176 226 G HA2 -0.191 3.772 3.960 0.005 0.000 0.253 226 G HA3 -0.191 3.772 3.960 0.005 0.000 0.253 226 G C -0.213 174.717 174.900 0.050 0.000 0.979 226 G CA 0.674 45.751 45.100 -0.038 0.000 0.641 226 G HN 1.342 nan 8.290 nan 0.000 0.530 227 F N -0.621 119.242 119.950 -0.145 0.000 2.686 227 F HA 0.830 5.359 4.527 0.004 0.000 0.311 227 F C -0.358 175.419 175.800 -0.038 0.000 1.128 227 F CA -1.147 56.784 58.000 -0.115 0.000 0.946 227 F CB 1.090 39.887 39.000 -0.338 0.000 1.336 227 F HN 0.534 nan 8.300 nan 0.000 0.457 228 S N 2.000 117.793 115.700 0.156 0.000 2.508 228 S HA 0.455 4.928 4.470 0.005 0.000 0.284 228 S C 0.478 175.188 174.600 0.183 0.000 1.192 228 S CA -0.767 57.462 58.200 0.047 0.000 1.070 228 S CB 1.096 64.352 63.200 0.092 0.000 1.004 228 S HN 0.879 nan 8.310 nan 0.000 0.493 229 L N 3.443 124.670 121.223 0.007 0.000 2.456 229 L HA -0.027 4.315 4.340 0.005 0.000 0.224 229 L C 2.500 179.448 176.870 0.130 0.000 1.148 229 L CA 1.353 56.238 54.840 0.076 0.000 0.825 229 L CB -0.762 41.275 42.059 -0.036 0.000 0.937 229 L HN 0.952 nan 8.230 nan 0.000 0.450 230 T N -5.103 109.516 114.554 0.109 0.000 3.067 230 T HA 0.016 4.369 4.350 0.005 0.000 0.261 230 T C 1.593 176.336 174.700 0.072 0.000 1.110 230 T CA 0.724 62.873 62.100 0.082 0.000 1.113 230 T CB 0.064 68.962 68.868 0.050 0.000 0.917 230 T HN 0.323 nan 8.240 nan 0.000 0.499 231 G N -0.699 108.159 108.800 0.097 0.000 3.126 231 G HA2 0.454 4.417 3.960 0.005 0.000 0.224 231 G HA3 0.454 4.417 3.960 0.005 0.000 0.224 231 G C -0.439 174.219 174.900 -0.404 0.000 1.142 231 G CA -0.376 44.647 45.100 -0.130 0.000 0.759 231 G HN 0.499 nan 8.290 nan 0.000 0.550 232 Y N -1.398 118.957 120.300 0.091 0.000 2.615 232 Y HA 0.607 5.160 4.550 0.004 0.000 0.341 232 Y C 0.575 176.474 175.900 -0.002 0.000 1.089 232 Y CA -0.982 57.128 58.100 0.016 0.000 1.049 232 Y CB 1.548 39.988 38.460 -0.035 0.000 1.296 232 Y HN 0.071 nan 8.280 nan 0.000 0.470 233 G N 0.261 109.087 108.800 0.044 0.000 2.434 233 G HA2 0.584 4.547 3.960 0.005 0.000 0.330 233 G HA3 0.584 4.547 3.960 0.005 0.000 0.330 233 G C -1.713 173.099 174.900 -0.146 0.000 1.155 233 G CA -0.682 44.335 45.100 -0.138 0.000 0.917 233 G HN 0.392 nan 8.290 nan 0.000 0.493 234 V N 1.736 121.533 119.914 -0.195 0.000 2.531 234 V HA 0.343 4.466 4.120 0.005 0.000 0.301 234 V C -0.295 175.592 176.094 -0.344 0.000 1.034 234 V CA -1.006 61.132 62.300 -0.270 0.000 0.865 234 V CB 1.451 33.125 31.823 -0.249 0.000 0.995 234 V HN 0.733 nan 8.190 nan 0.000 0.424 235 N N 2.924 121.383 118.700 -0.402 0.000 2.466 235 N HA 0.481 5.224 4.740 0.005 0.000 0.294 235 N C -1.459 173.783 175.510 -0.447 0.000 1.129 235 N CA -0.526 52.331 53.050 -0.320 0.000 0.931 235 N CB 2.152 40.547 38.487 -0.152 0.000 1.193 235 N HN 0.549 nan 8.380 nan 0.000 0.500 236 W N 1.071 122.214 121.300 -0.262 0.000 2.475 236 W HA 0.504 5.167 4.660 0.005 0.000 0.317 236 W C -0.628 175.798 176.519 -0.155 0.000 1.046 236 W CA -0.545 56.714 57.345 -0.143 0.000 1.215 236 W CB 1.387 30.788 29.460 -0.098 0.000 1.335 236 W HN -0.004 nan 8.180 nan 0.000 0.471 237 V N 4.339 124.427 119.914 0.290 0.000 2.789 237 V HA 0.627 4.749 4.120 0.005 0.000 0.311 237 V C -0.267 176.019 176.094 0.319 0.000 1.073 237 V CA -1.273 61.201 62.300 0.292 0.000 0.921 237 V CB 1.905 33.954 31.823 0.377 0.000 1.009 237 V HN 0.605 nan 8.190 nan 0.000 0.426 238 R N 2.885 123.468 120.500 0.139 0.000 2.867 238 R HA 0.834 5.177 4.340 0.005 0.000 0.268 238 R C -1.173 175.134 176.300 0.011 0.000 1.014 238 R CA -0.950 55.073 56.100 -0.127 0.000 0.946 238 R CB 2.366 32.243 30.300 -0.706 0.000 1.208 238 R HN 0.636 nan 8.270 nan 0.000 0.477 239 Q N 1.792 121.564 119.800 -0.045 0.000 2.444 239 Q HA 0.385 4.728 4.340 0.005 0.000 0.251 239 Q C -2.632 173.357 176.000 -0.018 0.000 0.939 239 Q CA -2.107 53.720 55.803 0.040 0.000 0.740 239 Q CB 2.480 31.331 28.738 0.189 0.000 1.308 239 Q HN 0.459 nan 8.270 nan 0.000 0.461 240 P HA 0.142 nan 4.420 nan 0.000 0.269 240 P C -2.567 174.742 177.300 0.015 0.000 1.209 240 P CA -1.061 62.038 63.100 -0.002 0.000 0.776 240 P CB 0.010 31.715 31.700 0.008 0.000 0.876 241 P HA -0.024 nan 4.420 nan 0.000 0.258 241 P C 1.055 178.367 177.300 0.021 0.000 1.172 241 P CA 1.552 64.665 63.100 0.022 0.000 0.762 241 P CB -0.279 31.434 31.700 0.022 0.000 0.764 242 G N 1.983 110.796 108.800 0.021 0.000 2.175 242 G HA2 -0.292 3.670 3.960 0.005 0.000 0.265 242 G HA3 -0.292 3.670 3.960 0.005 0.000 0.265 242 G C 0.307 175.218 174.900 0.018 0.000 0.979 242 G CA 0.320 45.431 45.100 0.018 0.000 0.663 242 G HN 0.531 nan 8.290 nan 0.000 0.533 243 K N -0.603 119.810 120.400 0.022 0.000 2.380 243 K HA 0.653 4.976 4.320 0.005 0.000 0.243 243 K C 1.056 177.672 176.600 0.027 0.000 1.071 243 K CA -0.400 55.900 56.287 0.023 0.000 0.942 243 K CB 1.086 33.600 32.500 0.023 0.000 1.324 243 K HN 0.193 nan 8.250 nan 0.000 0.517 244 G N 0.196 109.014 108.800 0.031 0.000 2.532 244 G HA2 0.440 4.403 3.960 0.005 0.000 0.291 244 G HA3 0.440 4.403 3.960 0.005 0.000 0.291 244 G C -0.496 174.439 174.900 0.059 0.000 1.349 244 G CA -0.822 44.299 45.100 0.035 0.000 1.038 244 G HN 0.311 nan 8.290 nan 0.000 0.518 245 L N -0.092 121.174 121.223 0.072 0.000 2.371 245 L HA 0.415 4.758 4.340 0.005 0.000 0.272 245 L C 0.300 177.255 176.870 0.141 0.000 1.124 245 L CA -0.165 54.748 54.840 0.122 0.000 0.816 245 L CB 1.170 43.310 42.059 0.135 0.000 1.129 245 L HN 0.573 nan 8.230 nan 0.000 0.448 246 E N 2.177 122.475 120.200 0.163 0.000 2.218 246 E HA 0.144 4.497 4.350 0.005 0.000 0.263 246 E C -1.566 175.181 176.600 0.245 0.000 0.879 246 E CA -0.795 55.711 56.400 0.176 0.000 0.762 246 E CB 1.214 30.979 29.700 0.109 0.000 1.166 246 E HN 0.481 nan 8.360 nan 0.000 0.415 247 W N 6.500 127.862 121.300 0.103 0.000 2.303 247 W HA 0.178 4.840 4.660 0.003 0.000 0.318 247 W C -0.234 176.365 176.519 0.133 0.000 1.362 247 W CA -0.020 57.393 57.345 0.113 0.000 1.234 247 W CB 0.590 30.101 29.460 0.085 0.000 1.248 247 W HN 0.693 nan 8.180 nan 0.000 0.546 248 L N 5.175 126.176 121.223 -0.369 0.000 2.388 248 L HA 0.518 4.860 4.340 0.005 0.000 0.209 248 L C 1.299 177.780 176.870 -0.649 0.000 1.061 248 L CA 0.597 55.260 54.840 -0.294 0.000 0.834 248 L CB -0.616 41.413 42.059 -0.051 0.000 1.029 248 L HN 0.642 nan 8.230 nan 0.000 0.473 249 G N 0.105 108.114 108.800 -1.318 0.000 2.324 249 G HA2 0.418 4.381 3.960 0.005 0.000 0.293 249 G HA3 0.418 4.381 3.960 0.005 0.000 0.293 249 G C -1.579 172.882 174.900 -0.732 0.000 1.297 249 G CA -0.268 44.094 45.100 -1.229 0.000 0.853 249 G HN -0.011 nan 8.290 nan 0.000 0.535 250 M N -1.289 118.081 119.600 -0.384 0.000 2.682 250 M HA 0.854 5.337 4.480 0.005 0.000 0.272 250 M C -1.937 174.253 176.300 -0.185 0.000 1.232 250 M CA -1.057 54.120 55.300 -0.205 0.000 0.849 250 M CB 2.472 34.974 32.600 -0.163 0.000 1.695 250 M HN 0.846 nan 8.290 nan 0.000 0.481 251 I N 1.512 121.995 120.570 -0.145 0.000 2.436 251 I HA 0.588 4.761 4.170 0.005 0.000 0.289 251 I C -1.584 174.491 176.117 -0.070 0.000 1.010 251 I CA -0.226 61.054 61.300 -0.034 0.000 1.098 251 I CB 1.360 39.390 38.000 0.051 0.000 1.266 251 I HN 0.828 nan 8.210 nan 0.000 0.434 252 W N 4.843 126.152 121.300 0.014 0.000 2.183 252 W HA 0.406 5.069 4.660 0.004 0.000 0.348 252 W C 1.684 178.215 176.519 0.020 0.000 1.257 252 W CA 0.266 57.619 57.345 0.014 0.000 1.324 252 W CB 0.699 30.162 29.460 0.005 0.000 1.144 252 W HN 0.658 nan 8.180 nan 0.000 0.622 253 G N 0.532 109.494 108.800 0.270 0.000 2.475 253 G HA2 -0.331 3.632 3.960 0.005 0.000 0.220 253 G HA3 -0.331 3.632 3.960 0.005 0.000 0.220 253 G C 0.931 175.917 174.900 0.142 0.000 1.125 253 G CA 1.452 46.651 45.100 0.165 0.000 0.755 253 G HN 0.622 nan 8.290 nan 0.000 0.565 254 D N -1.007 119.491 120.400 0.164 0.000 2.328 254 D HA 0.253 4.896 4.640 0.005 0.000 0.226 254 D C 1.687 178.052 176.300 0.107 0.000 1.066 254 D CA 0.653 54.713 54.000 0.100 0.000 0.861 254 D CB -0.415 40.414 40.800 0.050 0.000 0.912 254 D HN 0.499 nan 8.370 nan 0.000 0.521 255 G N -0.126 108.763 108.800 0.148 0.000 2.217 255 G HA2 -0.280 3.683 3.960 0.005 0.000 0.246 255 G HA3 -0.280 3.683 3.960 0.005 0.000 0.246 255 G C 0.168 175.160 174.900 0.154 0.000 0.990 255 G CA -0.141 45.039 45.100 0.133 0.000 0.627 255 G HN 0.420 nan 8.290 nan 0.000 0.522 256 N N 1.648 120.459 118.700 0.184 0.000 2.508 256 N HA 0.427 5.169 4.740 0.005 0.000 0.264 256 N C 0.470 176.155 175.510 0.292 0.000 1.216 256 N CA 1.318 54.478 53.050 0.184 0.000 0.943 256 N CB 0.976 39.508 38.487 0.075 0.000 1.113 256 N HN 0.630 nan 8.380 nan 0.000 0.447 257 T N -1.834 112.827 114.554 0.178 0.000 2.908 257 T HA 0.492 4.845 4.350 0.005 0.000 0.290 257 T C -0.927 173.757 174.700 -0.027 0.000 1.034 257 T CA -0.979 61.131 62.100 0.017 0.000 1.010 257 T CB 2.313 71.076 68.868 -0.175 0.000 1.068 257 T HN 0.227 nan 8.240 nan 0.000 0.481 258 D N 0.423 120.712 120.400 -0.184 0.000 2.819 258 D HA 0.478 5.120 4.640 0.005 0.000 0.232 258 D C -1.330 174.785 176.300 -0.309 0.000 1.160 258 D CA -0.181 53.823 54.000 0.007 0.000 0.858 258 D CB 2.290 43.325 40.800 0.391 0.000 1.610 258 D HN 0.558 nan 8.370 nan 0.000 0.481 259 Y N 0.014 120.445 120.300 0.218 0.000 2.605 259 Y HA 0.205 4.758 4.550 0.005 0.000 0.343 259 Y C 0.652 176.694 175.900 0.238 0.000 1.036 259 Y CA -1.131 57.013 58.100 0.073 0.000 1.065 259 Y CB 1.107 39.599 38.460 0.054 0.000 1.288 259 Y HN 0.200 nan 8.280 nan 0.000 0.481 260 N N 0.583 119.476 118.700 0.321 0.000 2.483 260 N HA -0.028 4.715 4.740 0.005 0.000 0.264 260 N C 0.494 176.164 175.510 0.267 0.000 1.197 260 N CA 0.730 53.999 53.050 0.365 0.000 0.927 260 N CB 1.320 39.953 38.487 0.243 0.000 1.065 260 N HN 0.750 nan 8.380 nan 0.000 0.461 261 S N 3.600 119.444 115.700 0.240 0.000 2.359 261 S HA -0.201 4.272 4.470 0.005 0.000 0.223 261 S C 1.893 176.560 174.600 0.110 0.000 1.039 261 S CA 1.668 59.966 58.200 0.163 0.000 1.042 261 S CB -0.525 62.755 63.200 0.134 0.000 0.915 261 S HN 0.804 nan 8.310 nan 0.000 0.439 262 A N 1.010 123.891 122.820 0.102 0.000 1.902 262 A HA 0.034 4.357 4.320 0.005 0.000 0.217 262 A C 1.991 179.602 177.584 0.044 0.000 1.181 262 A CA 1.261 53.336 52.037 0.064 0.000 0.623 262 A CB -0.540 18.498 19.000 0.062 0.000 0.818 262 A HN 0.483 nan 8.150 nan 0.000 0.443 263 L N -1.396 119.859 121.223 0.054 0.000 2.616 263 L HA 0.128 4.471 4.340 0.005 0.000 0.229 263 L C 2.024 178.875 176.870 -0.031 0.000 1.110 263 L CA 0.409 55.260 54.840 0.020 0.000 0.884 263 L CB -0.140 41.942 42.059 0.039 0.000 1.115 263 L HN 0.378 nan 8.230 nan 0.000 0.481 264 K N 0.609 120.993 120.400 -0.027 0.000 2.127 264 K HA -0.306 4.017 4.320 0.005 0.000 0.212 264 K C 2.296 178.763 176.600 -0.221 0.000 1.050 264 K CA 2.034 58.231 56.287 -0.149 0.000 0.929 264 K CB -0.128 32.360 32.500 -0.021 0.000 0.715 264 K HN 0.180 nan 8.250 nan 0.000 0.457 265 S N -0.212 115.423 115.700 -0.108 0.000 2.419 265 S HA -0.046 4.427 4.470 0.005 0.000 0.233 265 S C 1.582 176.125 174.600 -0.095 0.000 1.016 265 S CA 0.910 59.057 58.200 -0.089 0.000 0.974 265 S CB -0.047 63.130 63.200 -0.038 0.000 0.786 265 S HN 0.358 nan 8.310 nan 0.000 0.492 266 R N -0.377 120.069 120.500 -0.090 0.000 2.334 266 R HA 0.343 4.686 4.340 0.005 0.000 0.212 266 R C -0.256 175.977 176.300 -0.111 0.000 0.897 266 R CA 0.019 56.078 56.100 -0.068 0.000 1.056 266 R CB 0.313 30.609 30.300 -0.007 0.000 1.046 266 R HN 0.342 nan 8.270 nan 0.000 0.513 267 L N 0.239 121.346 121.223 -0.193 0.000 2.331 267 L HA 0.406 4.748 4.340 0.005 0.000 0.275 267 L C -0.108 176.577 176.870 -0.308 0.000 1.022 267 L CA -0.645 54.059 54.840 -0.227 0.000 0.812 267 L CB 2.004 43.930 42.059 -0.222 0.000 1.257 267 L HN -0.155 nan 8.230 nan 0.000 0.435 268 S N 2.689 118.320 115.700 -0.116 0.000 2.575 268 S HA 0.710 5.183 4.470 0.005 0.000 0.278 268 S C -1.052 173.633 174.600 0.142 0.000 1.139 268 S CA -0.466 57.741 58.200 0.011 0.000 0.954 268 S CB 1.048 64.236 63.200 -0.022 0.000 1.054 268 S HN 0.444 nan 8.310 nan 0.000 0.483 269 I N 3.871 124.633 120.570 0.320 0.000 2.509 269 I HA 0.593 4.766 4.170 0.005 0.000 0.293 269 I C -0.063 176.194 176.117 0.233 0.000 1.020 269 I CA -0.294 61.145 61.300 0.231 0.000 1.088 269 I CB 2.256 40.384 38.000 0.212 0.000 1.267 269 I HN 0.776 nan 8.210 nan 0.000 0.430 270 S N 5.119 120.980 115.700 0.268 0.000 2.671 270 S HA 0.810 5.283 4.470 0.005 0.000 0.277 270 S C -1.153 173.633 174.600 0.310 0.000 1.165 270 S CA -0.938 57.426 58.200 0.273 0.000 0.822 270 S CB 2.576 65.930 63.200 0.257 0.000 1.150 270 S HN 0.694 nan 8.310 nan 0.000 0.479 271 K N -0.404 120.150 120.400 0.258 0.000 2.522 271 K HA 0.625 4.947 4.320 0.005 0.000 0.275 271 K C -2.179 174.545 176.600 0.206 0.000 1.006 271 K CA -0.783 55.589 56.287 0.143 0.000 0.890 271 K CB 1.828 34.352 32.500 0.040 0.000 1.475 271 K HN 0.486 nan 8.250 nan 0.000 0.441 272 D N 0.962 121.445 120.400 0.139 0.000 2.408 272 D HA 0.213 4.855 4.640 0.005 0.000 0.261 272 D C -0.222 176.104 176.300 0.043 0.000 1.190 272 D CA -0.389 53.700 54.000 0.147 0.000 0.910 272 D CB 0.864 41.820 40.800 0.260 0.000 1.097 272 D HN 0.569 nan 8.370 nan 0.000 0.522 273 N N 1.153 119.873 118.700 0.034 0.000 2.149 273 N HA -0.179 4.563 4.740 0.005 0.000 0.188 273 N C 1.589 177.091 175.510 -0.012 0.000 1.019 273 N CA 0.690 53.741 53.050 0.001 0.000 0.857 273 N CB 0.039 38.534 38.487 0.014 0.000 0.997 273 N HN 0.284 nan 8.380 nan 0.000 0.426 274 S N 0.769 116.475 115.700 0.010 0.000 2.359 274 S HA -0.063 4.410 4.470 0.005 0.000 0.224 274 S C 1.572 176.168 174.600 -0.006 0.000 1.035 274 S CA 1.160 59.363 58.200 0.005 0.000 1.018 274 S CB 0.068 63.281 63.200 0.022 0.000 0.876 274 S HN 0.311 nan 8.310 nan 0.000 0.448 275 K N 0.470 120.874 120.400 0.007 0.000 2.426 275 K HA 0.238 4.561 4.320 0.005 0.000 0.193 275 K C 0.464 177.035 176.600 -0.049 0.000 1.028 275 K CA 0.363 56.652 56.287 0.003 0.000 1.047 275 K CB 0.273 32.810 32.500 0.062 0.000 0.821 275 K HN 0.238 nan 8.250 nan 0.000 0.513 276 S N 1.393 117.042 115.700 -0.086 0.000 3.698 276 S HA -0.148 4.325 4.470 0.005 0.000 0.338 276 S C -0.555 173.926 174.600 -0.198 0.000 1.089 276 S CA 0.705 58.805 58.200 -0.168 0.000 0.991 276 S CB -0.999 62.084 63.200 -0.196 0.000 0.909 276 S HN 0.463 nan 8.310 nan 0.000 0.485 277 Q N -0.228 119.446 119.800 -0.210 0.000 2.365 277 Q HA 0.707 5.050 4.340 0.005 0.000 0.269 277 Q C -0.580 175.042 176.000 -0.630 0.000 1.061 277 Q CA -0.811 54.754 55.803 -0.397 0.000 0.816 277 Q CB 2.342 30.833 28.738 -0.412 0.000 1.325 277 Q HN 0.213 nan 8.270 nan 0.000 0.446 278 V N 2.378 121.925 119.914 -0.612 0.000 2.628 278 V HA 0.589 4.712 4.120 0.005 0.000 0.306 278 V C -1.043 174.767 176.094 -0.474 0.000 1.045 278 V CA -0.642 61.413 62.300 -0.409 0.000 0.905 278 V CB 1.174 32.927 31.823 -0.117 0.000 0.997 278 V HN 0.562 nan 8.190 nan 0.000 0.436 279 F N 3.780 123.909 119.950 0.298 0.000 2.546 279 F HA 0.773 5.302 4.527 0.004 0.000 0.320 279 F C -0.422 175.368 175.800 -0.017 0.000 1.076 279 F CA -0.908 57.191 58.000 0.164 0.000 0.928 279 F CB 1.867 40.894 39.000 0.045 0.000 1.189 279 F HN 0.312 nan 8.300 nan 0.000 0.465 280 L N 3.368 124.462 121.223 -0.215 0.000 2.381 280 L HA 0.618 4.961 4.340 0.005 0.000 0.274 280 L C -1.374 175.293 176.870 -0.338 0.000 0.988 280 L CA -0.382 54.077 54.840 -0.635 0.000 0.824 280 L CB 1.391 42.456 42.059 -1.657 0.000 1.263 280 L HN 0.550 nan 8.230 nan 0.000 0.410 281 K N 6.718 126.985 120.400 -0.223 0.000 2.378 281 K HA 0.703 5.026 4.320 0.005 0.000 0.252 281 K C -1.435 175.068 176.600 -0.162 0.000 0.931 281 K CA -0.728 55.458 56.287 -0.168 0.000 0.794 281 K CB 2.523 34.959 32.500 -0.107 0.000 1.181 281 K HN 0.608 nan 8.250 nan 0.000 0.425 282 M N 2.218 121.723 119.600 -0.158 0.000 2.386 282 M HA 0.351 4.833 4.480 0.005 0.000 0.293 282 M C -0.891 175.350 176.300 -0.097 0.000 1.120 282 M CA -0.968 54.261 55.300 -0.118 0.000 0.909 282 M CB 2.027 34.566 32.600 -0.102 0.000 1.661 282 M HN 0.465 nan 8.290 nan 0.000 0.452 283 N N 0.542 119.199 118.700 -0.073 0.000 2.482 283 N HA 0.379 5.122 4.740 0.005 0.000 0.279 283 N C -0.451 175.029 175.510 -0.051 0.000 1.182 283 N CA -0.247 52.764 53.050 -0.064 0.000 0.969 283 N CB 1.457 39.912 38.487 -0.053 0.000 1.201 283 N HN 0.753 nan 8.380 nan 0.000 0.523 284 S N -0.025 115.627 115.700 -0.081 0.000 3.292 284 S HA -0.175 4.298 4.470 0.005 0.000 0.360 284 S C 0.406 174.849 174.600 -0.261 0.000 0.930 284 S CA 0.083 58.195 58.200 -0.148 0.000 1.317 284 S CB -1.526 61.618 63.200 -0.093 0.000 0.920 284 S HN 0.361 nan 8.310 nan 0.000 0.540 285 L N 3.051 124.154 121.223 -0.201 0.000 2.506 285 L HA 0.174 4.517 4.340 0.005 0.000 0.281 285 L C 1.239 177.878 176.870 -0.386 0.000 1.228 285 L CA 0.383 55.124 54.840 -0.165 0.000 0.850 285 L CB 0.225 42.227 42.059 -0.095 0.000 1.110 285 L HN 0.552 nan 8.230 nan 0.000 0.496 286 H N -0.075 118.998 119.070 0.006 0.000 2.731 286 H HA 0.153 4.711 4.556 0.005 0.000 0.368 286 H C 0.698 176.038 175.328 0.019 0.000 1.168 286 H CA -0.186 55.868 56.048 0.011 0.000 1.181 286 H CB 1.854 31.625 29.762 0.015 0.000 1.743 286 H HN 0.695 nan 8.280 nan 0.000 0.547 287 T N -1.924 112.707 114.554 0.128 0.000 2.849 287 T HA -0.223 4.130 4.350 0.005 0.000 0.270 287 T C 1.051 175.807 174.700 0.094 0.000 1.066 287 T CA 1.669 63.819 62.100 0.083 0.000 1.130 287 T CB -0.473 68.429 68.868 0.057 0.000 0.864 287 T HN 0.665 nan 8.240 nan 0.000 0.481 288 D N 0.781 121.250 120.400 0.115 0.000 2.352 288 D HA -0.022 4.621 4.640 0.005 0.000 0.232 288 D C 1.086 177.446 176.300 0.101 0.000 1.055 288 D CA 0.102 54.152 54.000 0.084 0.000 0.891 288 D CB -0.325 40.506 40.800 0.052 0.000 0.897 288 D HN 0.245 nan 8.370 nan 0.000 0.529 289 D N 0.071 120.554 120.400 0.139 0.000 2.340 289 D HA -0.020 4.623 4.640 0.005 0.000 0.220 289 D C 0.056 176.479 176.300 0.206 0.000 1.039 289 D CA 0.357 54.464 54.000 0.179 0.000 0.866 289 D CB 0.046 40.956 40.800 0.184 0.000 0.913 289 D HN 0.163 nan 8.370 nan 0.000 0.523 290 T N 1.496 116.132 114.554 0.136 0.000 2.829 290 T HA 0.410 4.762 4.350 0.005 0.000 0.293 290 T C 0.271 175.038 174.700 0.112 0.000 0.970 290 T CA 0.096 62.272 62.100 0.126 0.000 1.168 290 T CB 0.846 69.759 68.868 0.075 0.000 0.911 290 T HN 0.164 nan 8.240 nan 0.000 0.535 291 A N 3.541 126.451 122.820 0.151 0.000 2.490 291 A HA 0.681 5.003 4.320 0.005 0.000 0.292 291 A C -0.975 176.624 177.584 0.025 0.000 1.047 291 A CA -1.060 50.975 52.037 -0.003 0.000 0.632 291 A CB 0.980 19.831 19.000 -0.249 0.000 1.323 291 A HN 0.709 nan 8.150 nan 0.000 0.448 292 R N 0.107 120.540 120.500 -0.111 0.000 2.312 292 R HA 0.634 4.977 4.340 0.005 0.000 0.311 292 R C -1.831 174.297 176.300 -0.287 0.000 1.004 292 R CA -0.156 55.857 56.100 -0.145 0.000 0.902 292 R CB 0.472 30.624 30.300 -0.248 0.000 1.073 292 R HN 0.608 nan 8.270 nan 0.000 0.457 293 Y N 3.769 123.963 120.300 -0.176 0.000 2.341 293 Y HA 0.356 4.909 4.550 0.004 0.000 0.337 293 Y C -0.831 175.078 175.900 0.015 0.000 1.014 293 Y CA -0.328 57.782 58.100 0.017 0.000 1.111 293 Y CB 1.315 39.842 38.460 0.113 0.000 1.194 293 Y HN 0.477 nan 8.280 nan 0.000 0.462 294 Y N 1.332 121.883 120.300 0.419 0.000 2.524 294 Y HA 0.604 5.157 4.550 0.004 0.000 0.344 294 Y C -0.058 175.859 175.900 0.027 0.000 1.012 294 Y CA -1.486 56.788 58.100 0.289 0.000 1.068 294 Y CB 1.501 40.191 38.460 0.384 0.000 1.249 294 Y HN 0.698 nan 8.280 nan 0.000 0.468 295 c N 0.525 119.053 118.600 -0.121 0.000 2.435 295 c HA 1.024 5.597 4.570 0.005 0.000 0.333 295 c C -0.243 173.568 174.090 -0.465 0.000 1.202 295 c CA -0.834 55.064 56.329 -0.718 0.000 1.830 295 c CB 0.345 42.132 42.510 -1.204 0.000 2.326 295 c HN 1.033 nan 8.230 nan 0.000 0.507 296 A N 2.825 125.261 122.820 -0.639 0.000 2.455 296 A HA 0.789 5.112 4.320 0.005 0.000 0.300 296 A C -0.587 176.667 177.584 -0.550 0.000 1.040 296 A CA -0.582 50.992 52.037 -0.772 0.000 0.697 296 A CB 1.045 19.122 19.000 -1.537 0.000 1.265 296 A HN 1.043 nan 8.150 nan 0.000 0.407 297 R N 1.201 121.438 120.500 -0.440 0.000 2.390 297 R HA 0.390 4.733 4.340 0.005 0.000 0.291 297 R C -0.330 175.777 176.300 -0.321 0.000 1.070 297 R CA -0.004 55.868 56.100 -0.380 0.000 1.014 297 R CB 0.670 30.632 30.300 -0.563 0.000 1.007 297 R HN 0.831 nan 8.270 nan 0.000 0.466 298 E N 3.625 123.685 120.200 -0.234 0.000 2.199 298 E HA 0.304 4.657 4.350 0.005 0.000 0.269 298 E C -1.418 175.156 176.600 -0.044 0.000 0.899 298 E CA -0.974 55.318 56.400 -0.180 0.000 0.772 298 E CB 1.121 30.669 29.700 -0.254 0.000 1.155 298 E HN 0.655 nan 8.360 nan 0.000 0.408 299 R N 4.018 124.491 120.500 -0.046 0.000 2.515 299 R HA 0.186 4.529 4.340 0.005 0.000 0.278 299 R C -1.392 174.856 176.300 -0.087 0.000 1.107 299 R CA -0.579 55.517 56.100 -0.006 0.000 0.945 299 R CB 1.148 31.552 30.300 0.173 0.000 1.219 299 R HN 0.600 nan 8.270 nan 0.000 0.434 300 D N 4.370 124.656 120.400 -0.190 0.000 3.142 300 D HA -0.254 4.389 4.640 0.005 0.000 0.221 300 D C -0.789 175.386 176.300 -0.208 0.000 1.193 300 D CA 1.599 55.424 54.000 -0.291 0.000 0.900 300 D CB -0.265 40.495 40.800 -0.067 0.000 0.886 300 D HN 0.751 nan 8.370 nan 0.000 0.399 301 Y N -0.920 119.388 120.300 0.013 0.000 3.225 301 Y HA -0.350 4.203 4.550 0.004 0.000 0.211 301 Y C 1.101 176.990 175.900 -0.019 0.000 1.223 301 Y CA 1.598 59.694 58.100 -0.006 0.000 1.284 301 Y CB -1.821 36.639 38.460 0.001 0.000 1.367 301 Y HN 0.730 nan 8.280 nan 0.000 0.566 302 R N -1.225 119.295 120.500 0.033 0.000 2.687 302 R HA 0.652 4.994 4.340 0.005 0.000 0.265 302 R C -1.703 174.569 176.300 -0.046 0.000 1.048 302 R CA -1.188 54.924 56.100 0.020 0.000 0.884 302 R CB 0.622 30.941 30.300 0.032 0.000 1.258 302 R HN 0.180 nan 8.270 nan 0.000 0.469 303 L N 3.226 124.432 121.223 -0.029 0.000 2.287 303 L HA 0.247 4.589 4.340 0.005 0.000 0.280 303 L C 0.568 177.415 176.870 -0.038 0.000 1.055 303 L CA -0.604 54.142 54.840 -0.157 0.000 0.863 303 L CB 1.123 43.005 42.059 -0.294 0.000 1.245 303 L HN 0.796 nan 8.230 nan 0.000 0.432 304 D N 1.224 121.557 120.400 -0.111 0.000 2.213 304 D HA -0.117 4.526 4.640 0.005 0.000 0.205 304 D C 0.039 176.165 176.300 -0.289 0.000 0.961 304 D CA 0.967 54.865 54.000 -0.171 0.000 0.853 304 D CB 0.100 40.781 40.800 -0.200 0.000 0.967 304 D HN 0.233 nan 8.370 nan 0.000 0.496 305 Y N -1.194 119.045 120.300 -0.100 0.000 2.391 305 Y HA 0.442 4.994 4.550 0.004 0.000 0.341 305 Y C -0.823 175.035 175.900 -0.071 0.000 0.965 305 Y CA -1.186 56.895 58.100 -0.032 0.000 1.067 305 Y CB 1.509 39.877 38.460 -0.153 0.000 1.199 305 Y HN -0.215 nan 8.280 nan 0.000 0.450 306 W N 1.182 122.501 121.300 0.033 0.000 2.761 306 W HA 0.698 5.361 4.660 0.004 0.000 0.340 306 W C 0.394 176.946 176.519 0.054 0.000 1.072 306 W CA -1.048 56.293 57.345 -0.007 0.000 1.215 306 W CB 1.537 30.944 29.460 -0.089 0.000 1.420 306 W HN 0.675 nan 8.180 nan 0.000 0.519 307 G N 1.026 110.000 108.800 0.290 0.000 2.582 307 G HA2 0.241 4.203 3.960 0.005 0.000 0.283 307 G HA3 0.241 4.203 3.960 0.005 0.000 0.283 307 G C 0.529 175.647 174.900 0.364 0.000 1.270 307 G CA -0.376 44.870 45.100 0.243 0.000 0.998 307 G HN 0.505 nan 8.290 nan 0.000 0.499 308 Q N -0.392 119.572 119.800 0.274 0.000 2.425 308 Q HA 0.269 4.611 4.340 0.005 0.000 0.204 308 Q C 0.861 177.029 176.000 0.281 0.000 0.933 308 Q CA 0.848 56.825 55.803 0.289 0.000 0.939 308 Q CB -0.199 28.638 28.738 0.164 0.000 1.044 308 Q HN 1.740 nan 8.270 nan 0.000 0.513 309 G N 0.331 109.249 108.800 0.197 0.000 2.746 309 G HA2 -0.170 3.792 3.960 0.005 0.000 0.685 309 G HA3 -0.170 3.792 3.960 0.005 0.000 0.685 309 G C -1.143 173.737 174.900 -0.034 0.000 1.350 309 G CA -0.195 44.833 45.100 -0.120 0.000 0.837 309 G HN 0.339 nan 8.290 nan 0.000 0.564 310 T N 0.255 114.795 114.554 -0.022 0.000 2.879 310 T HA 0.675 5.027 4.350 0.005 0.000 0.290 310 T C 0.252 174.985 174.700 0.055 0.000 0.993 310 T CA 0.448 62.571 62.100 0.039 0.000 0.975 310 T CB 1.139 70.054 68.868 0.079 0.000 0.981 310 T HN 0.960 nan 8.240 nan 0.000 0.439 311 T N 3.944 118.521 114.554 0.038 0.000 2.817 311 T HA 0.536 4.889 4.350 0.005 0.000 0.293 311 T C -0.330 174.414 174.700 0.073 0.000 0.964 311 T CA -0.386 61.751 62.100 0.061 0.000 1.085 311 T CB 0.895 69.782 68.868 0.032 0.000 0.921 311 T HN 0.441 nan 8.240 nan 0.000 0.502 312 V N 3.853 123.843 119.914 0.127 0.000 2.487 312 V HA 0.504 4.627 4.120 0.005 0.000 0.298 312 V C 0.001 176.145 176.094 0.084 0.000 1.028 312 V CA -0.725 61.620 62.300 0.075 0.000 0.860 312 V CB 2.148 33.978 31.823 0.011 0.000 0.991 312 V HN 0.986 nan 8.190 nan 0.000 0.427 313 T N 4.000 118.578 114.554 0.040 0.000 2.809 313 T HA 0.440 4.792 4.350 0.005 0.000 0.284 313 T C -0.399 174.314 174.700 0.022 0.000 0.992 313 T CA -0.413 61.709 62.100 0.038 0.000 0.957 313 T CB 1.579 70.464 68.868 0.027 0.000 0.942 313 T HN 0.297 nan 8.240 nan 0.000 0.439 314 V N 3.409 123.340 119.914 0.029 0.000 2.339 314 V HA 0.552 4.675 4.120 0.005 0.000 0.261 314 V C 0.256 176.357 176.094 0.012 0.000 1.058 314 V CA -0.229 62.079 62.300 0.014 0.000 0.897 314 V CB 0.703 32.540 31.823 0.023 0.000 1.052 314 V HN 0.906 nan 8.190 nan 0.000 0.480 315 S N 3.558 119.259 115.700 0.001 0.000 2.614 315 S HA 0.771 5.244 4.470 0.005 0.000 0.288 315 S C 0.214 174.810 174.600 -0.007 0.000 1.137 315 S CA 0.114 58.315 58.200 0.001 0.000 0.992 315 S CB 1.479 64.682 63.200 0.004 0.000 1.026 315 S HN 0.977 nan 8.310 nan 0.000 0.486 316 S N 0.000 115.696 115.700 -0.007 0.000 2.498 316 S HA 0.000 4.473 4.470 0.005 0.000 0.327 316 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 316 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517