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 1a7p_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 0.000 175.893 176.000 -0.178 0.000 1.003 201 Q CA 0.000 55.745 55.803 -0.097 0.000 1.022 201 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 202 V N 3.509 123.202 119.914 -0.368 0.000 2.513 202 V HA 0.685 4.807 4.120 0.004 0.000 0.299 202 V C -0.236 175.717 176.094 -0.235 0.000 1.035 202 V CA -0.409 61.639 62.300 -0.421 0.000 0.889 202 V CB 1.790 32.903 31.823 -1.184 0.000 0.988 202 V HN 0.768 nan 8.190 nan 0.000 0.440 203 Q N 3.906 123.666 119.800 -0.068 0.000 2.347 203 Q HA 0.754 5.096 4.340 0.004 0.000 0.271 203 Q C -2.285 173.729 176.000 0.024 0.000 1.064 203 Q CA -0.731 55.060 55.803 -0.020 0.000 0.800 203 Q CB 2.078 30.801 28.738 -0.024 0.000 1.304 203 Q HN 0.618 nan 8.270 nan 0.000 0.438 204 L N 2.810 124.057 121.223 0.041 0.000 2.409 204 L HA 0.506 4.849 4.340 0.004 0.000 0.272 204 L C -0.977 175.917 176.870 0.041 0.000 0.980 204 L CA -0.248 54.610 54.840 0.030 0.000 0.826 204 L CB 2.241 44.313 42.059 0.023 0.000 1.268 204 L HN 0.656 nan 8.230 nan 0.000 0.407 205 Q N 2.080 121.892 119.800 0.019 0.000 2.285 205 Q HA 0.561 4.904 4.340 0.004 0.000 0.269 205 Q C -1.256 174.774 176.000 0.050 0.000 1.030 205 Q CA -0.885 54.943 55.803 0.043 0.000 0.788 205 Q CB 3.014 31.773 28.738 0.035 0.000 1.266 205 Q HN 0.464 nan 8.270 nan 0.000 0.438 206 E N 1.032 121.284 120.200 0.087 0.000 2.204 206 E HA 0.514 4.866 4.350 0.004 0.000 0.276 206 E C -1.011 175.656 176.600 0.112 0.000 0.974 206 E CA -0.466 56.017 56.400 0.138 0.000 0.815 206 E CB 1.579 31.403 29.700 0.207 0.000 1.119 206 E HN 0.504 nan 8.360 nan 0.000 0.393 207 S N 0.220 115.991 115.700 0.118 0.000 2.571 207 S HA 0.890 5.363 4.470 0.004 0.000 0.284 207 S C -0.165 174.473 174.600 0.064 0.000 1.128 207 S CA -0.893 57.352 58.200 0.076 0.000 0.970 207 S CB 1.839 65.077 63.200 0.063 0.000 1.039 207 S HN 0.597 nan 8.310 nan 0.000 0.485 208 G N 0.967 109.783 108.800 0.027 0.000 2.866 208 G HA2 0.747 4.710 3.960 0.004 0.000 0.289 208 G HA3 0.747 4.710 3.960 0.004 0.000 0.289 208 G C -2.263 172.621 174.900 -0.026 0.000 1.396 208 G CA -1.345 43.743 45.100 -0.020 0.000 0.848 208 G HN 0.550 nan 8.290 nan 0.000 0.515 209 P HA 0.177 nan 4.420 nan 0.000 0.245 209 P C 1.303 178.584 177.300 -0.032 0.000 1.206 209 P CA 1.310 64.384 63.100 -0.043 0.000 0.781 209 P CB 0.542 32.204 31.700 -0.062 0.000 0.994 210 G N 0.969 109.752 108.800 -0.028 0.000 2.609 210 G HA2 -0.293 3.669 3.960 0.004 0.000 0.288 210 G HA3 -0.293 3.669 3.960 0.004 0.000 0.288 210 G C -0.584 174.306 174.900 -0.016 0.000 1.211 210 G CA 0.052 45.144 45.100 -0.013 0.000 0.963 210 G HN 0.495 nan 8.290 nan 0.000 0.541 211 L N 0.926 122.141 121.223 -0.013 0.000 2.331 211 L HA 0.786 5.128 4.340 0.004 0.000 0.278 211 L C 0.400 177.256 176.870 -0.023 0.000 1.106 211 L CA 0.028 54.861 54.840 -0.012 0.000 0.824 211 L CB 1.272 43.328 42.059 -0.006 0.000 1.142 211 L HN 1.243 nan 8.230 nan 0.000 0.443 212 V N 4.733 124.631 119.914 -0.027 0.000 3.049 212 V HA 0.879 5.001 4.120 0.004 0.000 0.309 212 V C -0.628 175.446 176.094 -0.033 0.000 1.148 212 V CA -0.284 61.993 62.300 -0.038 0.000 0.990 212 V CB 2.205 33.993 31.823 -0.059 0.000 1.039 212 V HN 1.057 nan 8.190 nan 0.000 0.430 213 A N 6.136 128.934 122.820 -0.036 0.000 2.304 213 A HA 0.895 5.217 4.320 0.004 0.000 0.301 213 A C -2.622 174.937 177.584 -0.042 0.000 1.132 213 A CA -1.638 50.381 52.037 -0.031 0.000 0.819 213 A CB 0.492 19.476 19.000 -0.026 0.000 1.094 213 A HN 0.688 nan 8.150 nan 0.000 0.492 214 P HA 0.076 nan 4.420 nan 0.000 0.267 214 P C 0.576 177.837 177.300 -0.066 0.000 1.195 214 P CA 0.973 64.045 63.100 -0.048 0.000 0.773 214 P CB 0.511 32.204 31.700 -0.013 0.000 0.837 215 S N -2.745 112.890 115.700 -0.108 0.000 2.608 215 S HA -0.185 4.288 4.470 0.004 0.000 0.256 215 S C 0.777 175.319 174.600 -0.096 0.000 1.270 215 S CA 1.228 59.366 58.200 -0.103 0.000 1.465 215 S CB -1.343 61.822 63.200 -0.057 0.000 1.833 215 S HN 0.585 nan 8.310 nan 0.000 0.641 216 Q N 1.453 121.198 119.800 -0.092 0.000 2.397 216 Q HA 0.607 4.950 4.340 0.004 0.000 0.193 216 Q C 0.659 176.596 176.000 -0.105 0.000 1.083 216 Q CA 0.235 55.987 55.803 -0.085 0.000 1.108 216 Q CB 0.412 29.107 28.738 -0.072 0.000 1.172 216 Q HN 0.661 nan 8.270 nan 0.000 0.617 217 S N -0.236 115.404 115.700 -0.100 0.000 2.578 217 S HA 0.668 5.141 4.470 0.004 0.000 0.301 217 S C -0.513 174.012 174.600 -0.126 0.000 1.091 217 S CA -0.926 57.205 58.200 -0.114 0.000 1.032 217 S CB 1.290 64.427 63.200 -0.104 0.000 1.064 217 S HN 0.493 nan 8.310 nan 0.000 0.508 218 L N 1.621 122.752 121.223 -0.153 0.000 2.334 218 L HA 0.731 5.074 4.340 0.004 0.000 0.276 218 L C -0.863 175.891 176.870 -0.194 0.000 1.014 218 L CA -0.232 54.495 54.840 -0.188 0.000 0.815 218 L CB 1.899 43.813 42.059 -0.242 0.000 1.268 218 L HN 0.909 nan 8.230 nan 0.000 0.428 219 S N 5.194 120.787 115.700 -0.178 0.000 2.672 219 S HA 0.688 5.160 4.470 0.004 0.000 0.291 219 S C -0.847 173.672 174.600 -0.134 0.000 1.145 219 S CA -0.504 57.609 58.200 -0.146 0.000 1.013 219 S CB 0.965 64.102 63.200 -0.106 0.000 1.017 219 S HN 0.519 nan 8.310 nan 0.000 0.487 220 I N 3.119 123.591 120.570 -0.164 0.000 2.569 220 I HA 0.513 4.686 4.170 0.004 0.000 0.296 220 I C 0.011 176.203 176.117 0.126 0.000 1.028 220 I CA -0.634 60.604 61.300 -0.104 0.000 1.082 220 I CB 2.485 40.306 38.000 -0.297 0.000 1.264 220 I HN 0.582 nan 8.210 nan 0.000 0.429 221 T N 3.661 118.361 114.554 0.244 0.000 2.861 221 T HA 0.395 4.748 4.350 0.004 0.000 0.287 221 T C -1.136 173.726 174.700 0.270 0.000 1.003 221 T CA -0.574 61.705 62.100 0.299 0.000 0.977 221 T CB 1.363 70.433 68.868 0.336 0.000 0.996 221 T HN 0.733 nan 8.240 nan 0.000 0.448 222 c N 5.250 123.966 118.600 0.194 0.000 2.264 222 c HA 0.720 5.292 4.570 0.004 0.000 0.322 222 c C 0.252 174.282 174.090 -0.101 0.000 1.210 222 c CA -0.167 56.168 56.329 0.009 0.000 1.539 222 c CB -1.033 41.328 42.510 -0.249 0.000 2.167 222 c HN 0.997 nan 8.230 nan 0.000 0.463 223 T N 5.936 120.450 114.554 -0.066 0.000 2.767 223 T HA 0.494 4.847 4.350 0.004 0.000 0.284 223 T C 0.047 174.675 174.700 -0.120 0.000 0.973 223 T CA -0.295 61.745 62.100 -0.100 0.000 0.996 223 T CB 1.094 69.933 68.868 -0.049 0.000 0.927 223 T HN 0.944 nan 8.240 nan 0.000 0.456 224 V N 1.197 120.991 119.914 -0.200 0.000 2.630 224 V HA 0.927 5.050 4.120 0.004 0.000 0.305 224 V C -0.269 175.640 176.094 -0.308 0.000 1.046 224 V CA -0.481 61.656 62.300 -0.272 0.000 0.934 224 V CB 2.028 33.558 31.823 -0.488 0.000 1.003 224 V HN 0.759 nan 8.190 nan 0.000 0.451 225 S N 1.885 117.434 115.700 -0.252 0.000 2.541 225 S HA 0.813 5.285 4.470 0.004 0.000 0.280 225 S C 0.623 175.138 174.600 -0.142 0.000 1.112 225 S CA 0.281 58.361 58.200 -0.201 0.000 0.925 225 S CB 1.393 64.531 63.200 -0.104 0.000 1.067 225 S HN 2.358 nan 8.310 nan 0.000 0.479 226 G N 1.654 110.374 108.800 -0.134 0.000 2.175 226 G HA2 -0.187 3.776 3.960 0.004 0.000 0.244 226 G HA3 -0.187 3.776 3.960 0.004 0.000 0.244 226 G C -0.211 174.717 174.900 0.047 0.000 0.982 226 G CA 0.628 45.706 45.100 -0.038 0.000 0.641 226 G HN 1.212 nan 8.290 nan 0.000 0.527 227 F N -0.595 119.260 119.950 -0.158 0.000 2.685 227 F HA 0.865 5.394 4.527 0.004 0.000 0.315 227 F C -0.262 175.505 175.800 -0.054 0.000 1.126 227 F CA -1.307 56.612 58.000 -0.134 0.000 0.950 227 F CB 1.167 39.947 39.000 -0.366 0.000 1.360 227 F HN 0.348 nan 8.300 nan 0.000 0.469 228 S N 1.245 117.023 115.700 0.131 0.000 2.525 228 S HA 0.439 4.912 4.470 0.004 0.000 0.278 228 S C 0.593 175.282 174.600 0.149 0.000 1.234 228 S CA -0.742 57.486 58.200 0.047 0.000 1.058 228 S CB 0.741 64.019 63.200 0.131 0.000 0.983 228 S HN 0.815 nan 8.310 nan 0.000 0.495 229 L N 3.815 125.031 121.223 -0.011 0.000 2.465 229 L HA -0.016 4.327 4.340 0.004 0.000 0.224 229 L C 2.489 179.433 176.870 0.123 0.000 1.145 229 L CA 1.283 56.162 54.840 0.065 0.000 0.834 229 L CB -0.669 41.363 42.059 -0.044 0.000 0.944 229 L HN 0.897 nan 8.230 nan 0.000 0.451 230 T N -4.926 109.690 114.554 0.103 0.000 3.067 230 T HA 0.006 4.359 4.350 0.004 0.000 0.261 230 T C 1.578 176.324 174.700 0.076 0.000 1.110 230 T CA 0.755 62.904 62.100 0.082 0.000 1.113 230 T CB 0.042 68.940 68.868 0.050 0.000 0.917 230 T HN 0.321 nan 8.240 nan 0.000 0.499 231 G N -0.693 108.173 108.800 0.111 0.000 3.126 231 G HA2 0.461 4.423 3.960 0.004 0.000 0.224 231 G HA3 0.461 4.423 3.960 0.004 0.000 0.224 231 G C -0.461 174.203 174.900 -0.393 0.000 1.142 231 G CA -0.388 44.651 45.100 -0.101 0.000 0.759 231 G HN 0.501 nan 8.290 nan 0.000 0.550 232 Y N -1.422 118.922 120.300 0.073 0.000 2.615 232 Y HA 0.616 5.168 4.550 0.004 0.000 0.341 232 Y C 0.545 176.425 175.900 -0.033 0.000 1.089 232 Y CA -1.046 57.051 58.100 -0.005 0.000 1.049 232 Y CB 1.446 39.885 38.460 -0.035 0.000 1.296 232 Y HN 0.068 nan 8.280 nan 0.000 0.470 233 G N 0.244 109.045 108.800 0.002 0.000 2.434 233 G HA2 0.586 4.549 3.960 0.004 0.000 0.330 233 G HA3 0.586 4.549 3.960 0.004 0.000 0.330 233 G C -1.739 173.067 174.900 -0.157 0.000 1.155 233 G CA -0.707 44.283 45.100 -0.183 0.000 0.917 233 G HN 0.390 nan 8.290 nan 0.000 0.493 234 V N 2.088 121.890 119.914 -0.186 0.000 2.444 234 V HA 0.360 4.482 4.120 0.004 0.000 0.294 234 V C -0.340 175.580 176.094 -0.289 0.000 1.022 234 V CA -1.081 61.072 62.300 -0.246 0.000 0.850 234 V CB 1.474 33.163 31.823 -0.224 0.000 0.992 234 V HN 0.707 nan 8.190 nan 0.000 0.426 235 N N 2.693 121.192 118.700 -0.335 0.000 2.466 235 N HA 0.481 5.224 4.740 0.004 0.000 0.294 235 N C -1.415 173.904 175.510 -0.318 0.000 1.129 235 N CA -0.424 52.507 53.050 -0.198 0.000 0.931 235 N CB 2.265 40.697 38.487 -0.092 0.000 1.193 235 N HN 0.586 nan 8.380 nan 0.000 0.500 236 W N 0.910 122.147 121.300 -0.106 0.000 2.587 236 W HA 0.513 5.176 4.660 0.004 0.000 0.324 236 W C -0.646 175.850 176.519 -0.039 0.000 1.040 236 W CA -0.568 56.751 57.345 -0.042 0.000 1.222 236 W CB 1.432 30.874 29.460 -0.029 0.000 1.381 236 W HN -0.018 nan 8.180 nan 0.000 0.483 237 V N 4.247 124.383 119.914 0.370 0.000 2.789 237 V HA 0.608 4.731 4.120 0.004 0.000 0.311 237 V C -0.324 175.961 176.094 0.317 0.000 1.073 237 V CA -1.264 61.234 62.300 0.330 0.000 0.921 237 V CB 1.911 33.974 31.823 0.400 0.000 1.009 237 V HN 0.611 nan 8.190 nan 0.000 0.426 238 R N 2.834 123.406 120.500 0.121 0.000 2.888 238 R HA 0.828 5.171 4.340 0.004 0.000 0.266 238 R C -1.088 175.218 176.300 0.009 0.000 1.020 238 R CA -0.946 55.071 56.100 -0.139 0.000 0.963 238 R CB 2.343 32.180 30.300 -0.772 0.000 1.197 238 R HN 0.642 nan 8.270 nan 0.000 0.481 239 Q N 1.892 121.684 119.800 -0.012 0.000 2.337 239 Q HA 0.401 4.743 4.340 0.004 0.000 0.260 239 Q C -2.603 173.398 176.000 0.002 0.000 0.982 239 Q CA -2.144 53.693 55.803 0.058 0.000 0.734 239 Q CB 2.406 31.260 28.738 0.194 0.000 1.272 239 Q HN 0.457 nan 8.270 nan 0.000 0.461 240 P HA 0.152 nan 4.420 nan 0.000 0.272 240 P C -2.592 174.723 177.300 0.024 0.000 1.223 240 P CA -1.095 62.010 63.100 0.008 0.000 0.784 240 P CB 0.044 31.753 31.700 0.015 0.000 0.923 241 P HA -0.010 nan 4.420 nan 0.000 0.261 241 P C 1.052 178.367 177.300 0.025 0.000 1.183 241 P CA 1.367 64.483 63.100 0.028 0.000 0.761 241 P CB -0.227 31.490 31.700 0.028 0.000 0.785 242 G N 2.080 110.895 108.800 0.025 0.000 2.186 242 G HA2 -0.306 3.657 3.960 0.004 0.000 0.266 242 G HA3 -0.306 3.657 3.960 0.004 0.000 0.266 242 G C 0.333 175.244 174.900 0.020 0.000 0.982 242 G CA 0.494 45.606 45.100 0.020 0.000 0.670 242 G HN 0.535 nan 8.290 nan 0.000 0.533 243 K N -0.511 119.904 120.400 0.025 0.000 2.502 243 K HA 0.650 4.973 4.320 0.004 0.000 0.256 243 K C 1.025 177.642 176.600 0.028 0.000 1.053 243 K CA -0.427 55.875 56.287 0.025 0.000 1.002 243 K CB 0.805 33.320 32.500 0.026 0.000 1.384 243 K HN 0.203 nan 8.250 nan 0.000 0.537 244 G N 0.193 109.012 108.800 0.032 0.000 2.531 244 G HA2 0.456 4.419 3.960 0.004 0.000 0.313 244 G HA3 0.456 4.419 3.960 0.004 0.000 0.313 244 G C -0.523 174.411 174.900 0.057 0.000 1.238 244 G CA -0.887 44.233 45.100 0.035 0.000 0.994 244 G HN 0.303 nan 8.290 nan 0.000 0.493 245 L N 0.082 121.346 121.223 0.068 0.000 2.416 245 L HA 0.356 4.699 4.340 0.004 0.000 0.272 245 L C 0.397 177.351 176.870 0.139 0.000 1.161 245 L CA 0.011 54.920 54.840 0.115 0.000 0.845 245 L CB 0.917 43.049 42.059 0.120 0.000 1.119 245 L HN 0.583 nan 8.230 nan 0.000 0.464 246 E N 2.714 123.011 120.200 0.162 0.000 2.241 246 E HA 0.151 4.503 4.350 0.004 0.000 0.263 246 E C -1.549 175.203 176.600 0.254 0.000 0.882 246 E CA -0.814 55.694 56.400 0.180 0.000 0.769 246 E CB 1.261 31.026 29.700 0.108 0.000 1.185 246 E HN 0.492 nan 8.360 nan 0.000 0.415 247 W N 6.600 127.962 121.300 0.104 0.000 2.266 247 W HA 0.218 4.879 4.660 0.003 0.000 0.317 247 W C -0.351 176.253 176.519 0.141 0.000 1.310 247 W CA -0.164 57.253 57.345 0.119 0.000 1.207 247 W CB 0.655 30.171 29.460 0.093 0.000 1.199 247 W HN 0.684 nan 8.180 nan 0.000 0.544 248 L N 5.067 125.997 121.223 -0.489 0.000 2.362 248 L HA 0.511 4.854 4.340 0.004 0.000 0.204 248 L C 1.266 177.646 176.870 -0.817 0.000 1.060 248 L CA 0.648 55.238 54.840 -0.417 0.000 0.827 248 L CB -0.589 41.421 42.059 -0.083 0.000 1.027 248 L HN 0.661 nan 8.230 nan 0.000 0.474 249 G N 0.034 108.054 108.800 -1.300 0.000 2.313 249 G HA2 0.422 4.384 3.960 0.004 0.000 0.296 249 G HA3 0.422 4.384 3.960 0.004 0.000 0.296 249 G C -1.618 173.052 174.900 -0.383 0.000 1.356 249 G CA -0.322 44.149 45.100 -1.047 0.000 0.833 249 G HN -0.014 nan 8.290 nan 0.000 0.552 250 M N -0.918 118.590 119.600 -0.153 0.000 2.578 250 M HA 0.864 5.346 4.480 0.004 0.000 0.276 250 M C -1.976 174.273 176.300 -0.086 0.000 1.245 250 M CA -1.068 54.204 55.300 -0.046 0.000 0.871 250 M CB 2.588 35.185 32.600 -0.004 0.000 1.722 250 M HN 0.777 nan 8.290 nan 0.000 0.473 251 I N 2.081 122.604 120.570 -0.077 0.000 2.436 251 I HA 0.569 4.742 4.170 0.004 0.000 0.289 251 I C -1.504 174.604 176.117 -0.016 0.000 1.010 251 I CA -0.285 61.027 61.300 0.021 0.000 1.098 251 I CB 1.240 39.285 38.000 0.074 0.000 1.266 251 I HN 0.860 nan 8.210 nan 0.000 0.434 252 W N 4.861 126.170 121.300 0.015 0.000 2.086 252 W HA 0.394 5.057 4.660 0.004 0.000 0.355 252 W C 1.696 178.227 176.519 0.020 0.000 1.313 252 W CA 0.365 57.718 57.345 0.013 0.000 1.358 252 W CB 0.572 30.034 29.460 0.003 0.000 1.166 252 W HN 0.655 nan 8.180 nan 0.000 0.630 253 G N 0.554 109.512 108.800 0.263 0.000 2.469 253 G HA2 -0.341 3.622 3.960 0.004 0.000 0.220 253 G HA3 -0.341 3.622 3.960 0.004 0.000 0.220 253 G C 0.926 175.912 174.900 0.144 0.000 1.136 253 G CA 1.486 46.682 45.100 0.161 0.000 0.759 253 G HN 0.622 nan 8.290 nan 0.000 0.562 254 D N -0.904 119.596 120.400 0.167 0.000 2.336 254 D HA 0.260 4.902 4.640 0.004 0.000 0.229 254 D C 1.697 178.061 176.300 0.106 0.000 1.061 254 D CA 0.718 54.778 54.000 0.101 0.000 0.875 254 D CB -0.427 40.404 40.800 0.051 0.000 0.904 254 D HN 0.529 nan 8.370 nan 0.000 0.525 255 G N -0.248 108.639 108.800 0.145 0.000 2.217 255 G HA2 -0.278 3.685 3.960 0.004 0.000 0.246 255 G HA3 -0.278 3.685 3.960 0.004 0.000 0.246 255 G C 0.165 175.151 174.900 0.143 0.000 0.990 255 G CA -0.163 45.014 45.100 0.128 0.000 0.627 255 G HN 0.413 nan 8.290 nan 0.000 0.522 256 N N 1.641 120.438 118.700 0.161 0.000 2.482 256 N HA 0.440 5.182 4.740 0.004 0.000 0.260 256 N C 0.380 176.046 175.510 0.261 0.000 1.236 256 N CA 1.316 54.451 53.050 0.142 0.000 0.938 256 N CB 0.976 39.464 38.487 0.002 0.000 1.128 256 N HN 0.608 nan 8.380 nan 0.000 0.448 257 T N -1.799 112.851 114.554 0.161 0.000 2.908 257 T HA 0.490 4.843 4.350 0.004 0.000 0.290 257 T C -0.964 173.727 174.700 -0.016 0.000 1.034 257 T CA -1.005 61.119 62.100 0.040 0.000 1.010 257 T CB 2.289 71.059 68.868 -0.163 0.000 1.068 257 T HN 0.229 nan 8.240 nan 0.000 0.481 258 D N 0.534 120.865 120.400 -0.114 0.000 2.671 258 D HA 0.488 5.130 4.640 0.004 0.000 0.232 258 D C -1.273 174.854 176.300 -0.287 0.000 1.114 258 D CA -0.201 53.823 54.000 0.040 0.000 0.858 258 D CB 2.285 43.331 40.800 0.410 0.000 1.544 258 D HN 0.552 nan 8.370 nan 0.000 0.471 259 Y N -0.046 120.365 120.300 0.184 0.000 2.605 259 Y HA 0.201 4.754 4.550 0.004 0.000 0.343 259 Y C 0.570 176.518 175.900 0.079 0.000 1.036 259 Y CA -1.155 56.918 58.100 -0.045 0.000 1.065 259 Y CB 1.112 39.566 38.460 -0.010 0.000 1.288 259 Y HN 0.185 nan 8.280 nan 0.000 0.481 260 N N 0.743 119.492 118.700 0.082 0.000 2.468 260 N HA -0.042 4.701 4.740 0.004 0.000 0.265 260 N C 0.873 176.518 175.510 0.225 0.000 1.199 260 N CA 0.848 54.057 53.050 0.265 0.000 0.928 260 N CB 1.263 39.833 38.487 0.138 0.000 1.059 260 N HN 0.800 nan 8.380 nan 0.000 0.467 261 S N 3.612 119.454 115.700 0.238 0.000 2.382 261 S HA -0.158 4.314 4.470 0.004 0.000 0.228 261 S C 1.914 176.580 174.600 0.111 0.000 1.027 261 S CA 0.932 59.231 58.200 0.165 0.000 0.991 261 S CB -0.492 62.797 63.200 0.147 0.000 0.823 261 S HN 0.653 nan 8.310 nan 0.000 0.469 262 A N 1.617 124.505 122.820 0.113 0.000 1.972 262 A HA 0.192 4.515 4.320 0.004 0.000 0.219 262 A C 2.126 179.744 177.584 0.057 0.000 1.169 262 A CA 1.313 53.397 52.037 0.078 0.000 0.635 262 A CB -0.590 18.459 19.000 0.082 0.000 0.810 262 A HN 0.569 nan 8.150 nan 0.000 0.446 263 L N -1.721 119.534 121.223 0.053 0.000 2.693 263 L HA 0.152 4.494 4.340 0.004 0.000 0.235 263 L C 1.927 178.767 176.870 -0.050 0.000 1.127 263 L CA 0.238 55.087 54.840 0.015 0.000 0.914 263 L CB -0.049 42.026 42.059 0.027 0.000 1.193 263 L HN 0.336 nan 8.230 nan 0.000 0.502 264 K N 0.774 121.143 120.400 -0.052 0.000 2.097 264 K HA -0.263 4.059 4.320 0.004 0.000 0.214 264 K C 2.094 178.549 176.600 -0.243 0.000 1.052 264 K CA 2.169 58.345 56.287 -0.184 0.000 0.932 264 K CB -0.043 32.430 32.500 -0.045 0.000 0.716 264 K HN 0.170 nan 8.250 nan 0.000 0.455 265 S N -0.016 115.611 115.700 -0.121 0.000 2.419 265 S HA -0.046 4.427 4.470 0.004 0.000 0.233 265 S C 1.477 176.013 174.600 -0.107 0.000 1.016 265 S CA 0.949 59.089 58.200 -0.099 0.000 0.974 265 S CB -0.095 63.080 63.200 -0.042 0.000 0.786 265 S HN 0.338 nan 8.310 nan 0.000 0.492 266 R N 0.004 120.441 120.500 -0.104 0.000 2.312 266 R HA 0.296 4.638 4.340 0.004 0.000 0.205 266 R C -0.034 176.184 176.300 -0.137 0.000 0.904 266 R CA 0.188 56.233 56.100 -0.092 0.000 1.052 266 R CB 0.103 30.380 30.300 -0.039 0.000 1.014 266 R HN 0.327 nan 8.270 nan 0.000 0.503 267 L N 0.328 121.421 121.223 -0.217 0.000 2.331 267 L HA 0.418 4.760 4.340 0.004 0.000 0.275 267 L C -0.053 176.625 176.870 -0.319 0.000 1.022 267 L CA -0.707 53.985 54.840 -0.246 0.000 0.812 267 L CB 1.965 43.876 42.059 -0.246 0.000 1.257 267 L HN -0.154 nan 8.230 nan 0.000 0.435 268 S N 2.604 118.240 115.700 -0.108 0.000 2.614 268 S HA 0.680 5.153 4.470 0.004 0.000 0.275 268 S C -1.134 173.559 174.600 0.156 0.000 1.161 268 S CA -0.463 57.759 58.200 0.037 0.000 0.969 268 S CB 0.966 64.159 63.200 -0.011 0.000 1.059 268 S HN 0.461 nan 8.310 nan 0.000 0.482 269 I N 4.106 124.877 120.570 0.335 0.000 2.465 269 I HA 0.598 4.771 4.170 0.004 0.000 0.291 269 I C -0.017 176.255 176.117 0.259 0.000 1.014 269 I CA -0.284 61.179 61.300 0.272 0.000 1.093 269 I CB 2.234 40.396 38.000 0.270 0.000 1.267 269 I HN 0.768 nan 8.210 nan 0.000 0.431 270 S N 5.208 121.086 115.700 0.296 0.000 2.671 270 S HA 0.842 5.315 4.470 0.004 0.000 0.277 270 S C -1.120 173.679 174.600 0.331 0.000 1.165 270 S CA -0.925 57.453 58.200 0.295 0.000 0.822 270 S CB 2.569 65.936 63.200 0.277 0.000 1.150 270 S HN 0.684 nan 8.310 nan 0.000 0.479 271 K N -0.341 120.219 120.400 0.266 0.000 2.533 271 K HA 0.632 4.955 4.320 0.004 0.000 0.272 271 K C -2.202 174.517 176.600 0.198 0.000 0.985 271 K CA -0.802 55.551 56.287 0.110 0.000 0.876 271 K CB 1.781 34.291 32.500 0.015 0.000 1.452 271 K HN 0.497 nan 8.250 nan 0.000 0.439 272 D N 0.941 121.411 120.400 0.116 0.000 2.454 272 D HA 0.217 4.860 4.640 0.004 0.000 0.247 272 D C -0.342 175.977 176.300 0.032 0.000 1.129 272 D CA -0.401 53.685 54.000 0.144 0.000 0.877 272 D CB 1.109 42.059 40.800 0.250 0.000 1.082 272 D HN 0.569 nan 8.370 nan 0.000 0.537 273 N N 1.405 120.122 118.700 0.029 0.000 2.223 273 N HA -0.165 4.577 4.740 0.004 0.000 0.185 273 N C 1.600 177.098 175.510 -0.019 0.000 1.016 273 N CA 0.587 53.633 53.050 -0.006 0.000 0.863 273 N CB 0.063 38.557 38.487 0.012 0.000 0.983 273 N HN 0.336 nan 8.380 nan 0.000 0.429 274 S N 0.790 116.493 115.700 0.006 0.000 2.356 274 S HA -0.040 4.432 4.470 0.004 0.000 0.223 274 S C 1.535 176.129 174.600 -0.009 0.000 1.032 274 S CA 1.080 59.282 58.200 0.002 0.000 1.005 274 S CB 0.088 63.301 63.200 0.022 0.000 0.867 274 S HN 0.278 nan 8.310 nan 0.000 0.449 275 K N 0.465 120.868 120.400 0.005 0.000 2.426 275 K HA 0.241 4.563 4.320 0.004 0.000 0.193 275 K C 0.498 177.064 176.600 -0.058 0.000 1.028 275 K CA 0.390 56.676 56.287 -0.002 0.000 1.047 275 K CB 0.259 32.793 32.500 0.057 0.000 0.821 275 K HN 0.260 nan 8.250 nan 0.000 0.513 276 S N 1.266 116.909 115.700 -0.094 0.000 3.748 276 S HA -0.146 4.326 4.470 0.004 0.000 0.329 276 S C -0.607 173.868 174.600 -0.209 0.000 1.104 276 S CA 0.648 58.742 58.200 -0.176 0.000 0.954 276 S CB -0.919 62.160 63.200 -0.200 0.000 0.910 276 S HN 0.457 nan 8.310 nan 0.000 0.494 277 Q N -0.187 119.478 119.800 -0.225 0.000 2.365 277 Q HA 0.698 5.040 4.340 0.004 0.000 0.269 277 Q C -0.690 174.926 176.000 -0.641 0.000 1.061 277 Q CA -0.796 54.767 55.803 -0.400 0.000 0.816 277 Q CB 2.337 30.831 28.738 -0.407 0.000 1.325 277 Q HN 0.218 nan 8.270 nan 0.000 0.446 278 V N 2.646 122.200 119.914 -0.601 0.000 2.555 278 V HA 0.566 4.688 4.120 0.004 0.000 0.302 278 V C -1.072 174.783 176.094 -0.397 0.000 1.038 278 V CA -0.627 61.424 62.300 -0.416 0.000 0.887 278 V CB 1.087 32.827 31.823 -0.138 0.000 0.991 278 V HN 0.560 nan 8.190 nan 0.000 0.434 279 F N 4.278 124.418 119.950 0.318 0.000 2.546 279 F HA 0.764 5.293 4.527 0.004 0.000 0.320 279 F C -0.359 175.477 175.800 0.059 0.000 1.076 279 F CA -0.977 57.148 58.000 0.208 0.000 0.928 279 F CB 1.812 40.853 39.000 0.069 0.000 1.189 279 F HN 0.307 nan 8.300 nan 0.000 0.465 280 L N 3.345 124.476 121.223 -0.152 0.000 2.362 280 L HA 0.640 4.983 4.340 0.004 0.000 0.275 280 L C -1.345 175.334 176.870 -0.319 0.000 0.998 280 L CA -0.628 53.857 54.840 -0.593 0.000 0.820 280 L CB 1.488 42.554 42.059 -1.655 0.000 1.270 280 L HN 0.592 nan 8.230 nan 0.000 0.415 281 K N 6.548 126.819 120.400 -0.214 0.000 2.443 281 K HA 0.648 4.971 4.320 0.004 0.000 0.252 281 K C -1.380 175.118 176.600 -0.171 0.000 0.933 281 K CA -0.742 55.441 56.287 -0.173 0.000 0.792 281 K CB 2.496 34.928 32.500 -0.112 0.000 1.185 281 K HN 0.553 nan 8.250 nan 0.000 0.425 282 M N 2.728 122.221 119.600 -0.178 0.000 2.259 282 M HA 0.243 4.726 4.480 0.004 0.000 0.304 282 M C -0.643 175.575 176.300 -0.137 0.000 1.019 282 M CA -0.739 54.472 55.300 -0.150 0.000 0.922 282 M CB 2.006 34.513 32.600 -0.156 0.000 1.600 282 M HN 0.682 nan 8.290 nan 0.000 0.433 283 N N 1.088 119.716 118.700 -0.120 0.000 2.492 283 N HA 0.179 4.921 4.740 0.004 0.000 0.289 283 N C -0.362 175.065 175.510 -0.138 0.000 1.133 283 N CA 0.160 53.141 53.050 -0.113 0.000 0.961 283 N CB 1.458 39.890 38.487 -0.092 0.000 1.186 283 N HN 0.717 nan 8.380 nan 0.000 0.493 284 S N 1.180 116.789 115.700 -0.152 0.000 3.254 284 S HA -0.158 4.315 4.470 0.004 0.000 0.327 284 S C 0.338 174.664 174.600 -0.458 0.000 0.892 284 S CA -0.062 58.006 58.200 -0.220 0.000 1.357 284 S CB -1.404 61.707 63.200 -0.147 0.000 1.022 284 S HN 0.430 nan 8.310 nan 0.000 0.524 285 L N 5.005 126.018 121.223 -0.350 0.000 2.506 285 L HA 0.194 4.536 4.340 0.004 0.000 0.281 285 L C 1.138 177.692 176.870 -0.527 0.000 1.228 285 L CA 0.180 54.804 54.840 -0.359 0.000 0.850 285 L CB 0.278 42.233 42.059 -0.174 0.000 1.110 285 L HN 0.571 nan 8.230 nan 0.000 0.496 286 H N -0.152 118.922 119.070 0.005 0.000 2.771 286 H HA 0.160 4.718 4.556 0.004 0.000 0.367 286 H C 0.766 176.105 175.328 0.017 0.000 1.172 286 H CA -0.215 55.839 56.048 0.009 0.000 1.186 286 H CB 1.740 31.509 29.762 0.013 0.000 1.790 286 H HN 0.670 nan 8.280 nan 0.000 0.556 287 T N -2.568 112.071 114.554 0.143 0.000 2.929 287 T HA -0.167 4.185 4.350 0.004 0.000 0.271 287 T C 1.180 175.935 174.700 0.093 0.000 1.085 287 T CA 1.589 63.740 62.100 0.086 0.000 1.125 287 T CB -0.142 68.762 68.868 0.060 0.000 0.874 287 T HN 0.419 nan 8.240 nan 0.000 0.494 288 D N 1.258 121.730 120.400 0.120 0.000 2.371 288 D HA -0.033 4.610 4.640 0.004 0.000 0.221 288 D C 1.291 177.659 176.300 0.114 0.000 0.986 288 D CA 0.446 54.506 54.000 0.100 0.000 0.899 288 D CB -0.274 40.575 40.800 0.081 0.000 0.902 288 D HN 0.330 nan 8.370 nan 0.000 0.530 289 D N -0.499 119.986 120.400 0.141 0.000 2.349 289 D HA -0.026 4.616 4.640 0.004 0.000 0.224 289 D C 0.054 176.477 176.300 0.204 0.000 1.029 289 D CA 0.391 54.494 54.000 0.173 0.000 0.879 289 D CB -0.056 40.828 40.800 0.140 0.000 0.906 289 D HN 0.106 nan 8.370 nan 0.000 0.528 290 T N 1.511 116.147 114.554 0.137 0.000 2.793 290 T HA 0.401 4.754 4.350 0.004 0.000 0.289 290 T C 0.265 175.037 174.700 0.121 0.000 0.956 290 T CA 0.091 62.268 62.100 0.129 0.000 1.177 290 T CB 0.697 69.612 68.868 0.078 0.000 0.897 290 T HN 0.150 nan 8.240 nan 0.000 0.533 291 A N 3.658 126.580 122.820 0.170 0.000 2.515 291 A HA 0.696 5.019 4.320 0.004 0.000 0.292 291 A C -0.920 176.713 177.584 0.081 0.000 1.065 291 A CA -1.066 50.987 52.037 0.026 0.000 0.641 291 A CB 1.049 19.917 19.000 -0.219 0.000 1.306 291 A HN 0.696 nan 8.150 nan 0.000 0.441 292 R N 0.298 120.776 120.500 -0.037 0.000 2.265 292 R HA 0.602 4.945 4.340 0.004 0.000 0.319 292 R C -1.819 174.385 176.300 -0.161 0.000 1.006 292 R CA -0.129 55.933 56.100 -0.064 0.000 0.880 292 R CB 0.369 30.570 30.300 -0.165 0.000 1.077 292 R HN 0.600 nan 8.270 nan 0.000 0.454 293 Y N 4.030 124.266 120.300 -0.106 0.000 2.331 293 Y HA 0.342 4.895 4.550 0.004 0.000 0.338 293 Y C -0.812 175.138 175.900 0.082 0.000 0.992 293 Y CA -0.331 57.817 58.100 0.081 0.000 1.121 293 Y CB 1.260 39.795 38.460 0.126 0.000 1.184 293 Y HN 0.471 nan 8.280 nan 0.000 0.469 294 Y N 1.377 121.956 120.300 0.466 0.000 2.485 294 Y HA 0.587 5.140 4.550 0.004 0.000 0.345 294 Y C -0.102 175.859 175.900 0.102 0.000 0.998 294 Y CA -1.469 56.830 58.100 0.331 0.000 1.059 294 Y CB 1.498 40.202 38.460 0.407 0.000 1.234 294 Y HN 0.693 nan 8.280 nan 0.000 0.461 295 c N 0.654 119.211 118.600 -0.071 0.000 2.411 295 c HA 1.020 5.593 4.570 0.004 0.000 0.330 295 c C -0.173 173.661 174.090 -0.428 0.000 1.224 295 c CA -0.766 55.170 56.329 -0.656 0.000 1.770 295 c CB 0.206 42.043 42.510 -1.121 0.000 2.297 295 c HN 1.023 nan 8.230 nan 0.000 0.507 296 A N 2.988 125.443 122.820 -0.609 0.000 2.486 296 A HA 0.792 5.115 4.320 0.004 0.000 0.300 296 A C -0.570 176.683 177.584 -0.551 0.000 1.048 296 A CA -0.623 50.948 52.037 -0.776 0.000 0.696 296 A CB 1.034 19.054 19.000 -1.634 0.000 1.278 296 A HN 1.038 nan 8.150 nan 0.000 0.405 297 R N 1.165 121.395 120.500 -0.450 0.000 2.438 297 R HA 0.361 4.703 4.340 0.004 0.000 0.287 297 R C -0.313 175.793 176.300 -0.324 0.000 1.077 297 R CA 0.037 55.906 56.100 -0.385 0.000 1.034 297 R CB 0.596 30.583 30.300 -0.522 0.000 0.993 297 R HN 0.811 nan 8.270 nan 0.000 0.459 298 E N 1.918 121.969 120.200 -0.248 0.000 2.187 298 E HA 0.468 4.821 4.350 0.004 0.000 0.268 298 E C -1.460 175.082 176.600 -0.096 0.000 0.896 298 E CA -0.596 55.676 56.400 -0.213 0.000 0.766 298 E CB 1.253 30.776 29.700 -0.293 0.000 1.142 298 E HN 0.663 nan 8.360 nan 0.000 0.408 299 R N 3.391 123.842 120.500 -0.080 0.000 2.512 299 R HA 0.243 4.586 4.340 0.004 0.000 0.291 299 R C -0.826 175.404 176.300 -0.117 0.000 1.097 299 R CA -0.194 55.884 56.100 -0.036 0.000 0.940 299 R CB 0.297 30.671 30.300 0.124 0.000 1.198 299 R HN 0.770 nan 8.270 nan 0.000 0.429 300 D N 3.046 123.311 120.400 -0.225 0.000 2.904 300 D HA -0.206 4.436 4.640 0.004 0.000 0.231 300 D C -0.668 175.528 176.300 -0.172 0.000 1.185 300 D CA 1.895 55.727 54.000 -0.278 0.000 0.783 300 D CB -1.130 39.631 40.800 -0.065 0.000 0.961 300 D HN 1.017 nan 8.370 nan 0.000 0.409 301 Y N -2.422 117.864 120.300 -0.022 0.000 3.305 301 Y HA -0.373 4.179 4.550 0.004 0.000 0.212 301 Y C 1.281 177.155 175.900 -0.043 0.000 1.248 301 Y CA 1.438 59.517 58.100 -0.035 0.000 1.359 301 Y CB -1.601 36.847 38.460 -0.020 0.000 1.407 301 Y HN 0.647 nan 8.280 nan 0.000 0.572 302 R N -1.031 119.477 120.500 0.012 0.000 2.690 302 R HA 0.680 5.022 4.340 0.004 0.000 0.269 302 R C -1.742 174.519 176.300 -0.064 0.000 1.037 302 R CA -1.157 54.944 56.100 0.001 0.000 0.877 302 R CB 0.715 31.022 30.300 0.012 0.000 1.255 302 R HN 0.197 nan 8.270 nan 0.000 0.467 303 L N 3.127 124.325 121.223 -0.041 0.000 2.297 303 L HA 0.260 4.602 4.340 0.004 0.000 0.277 303 L C 0.434 177.275 176.870 -0.049 0.000 1.040 303 L CA -0.594 54.154 54.840 -0.154 0.000 0.867 303 L CB 1.324 43.227 42.059 -0.260 0.000 1.244 303 L HN 0.793 nan 8.230 nan 0.000 0.433 304 D N 1.170 121.496 120.400 -0.123 0.000 2.240 304 D HA -0.093 4.549 4.640 0.004 0.000 0.206 304 D C -0.003 176.102 176.300 -0.325 0.000 0.963 304 D CA 0.908 54.790 54.000 -0.196 0.000 0.863 304 D CB 0.112 40.764 40.800 -0.247 0.000 0.973 304 D HN 0.220 nan 8.370 nan 0.000 0.501 305 Y N -1.265 118.969 120.300 -0.111 0.000 2.425 305 Y HA 0.455 5.008 4.550 0.004 0.000 0.344 305 Y C -0.836 174.996 175.900 -0.113 0.000 0.969 305 Y CA -1.225 56.850 58.100 -0.042 0.000 1.052 305 Y CB 1.528 39.897 38.460 -0.151 0.000 1.215 305 Y HN -0.225 nan 8.280 nan 0.000 0.451 306 W N 1.032 122.366 121.300 0.057 0.000 2.689 306 W HA 0.698 5.360 4.660 0.004 0.000 0.340 306 W C 0.373 176.938 176.519 0.077 0.000 1.060 306 W CA -0.959 56.398 57.345 0.019 0.000 1.218 306 W CB 1.659 31.084 29.460 -0.058 0.000 1.410 306 W HN 0.687 nan 8.180 nan 0.000 0.528 307 G N 1.114 110.109 108.800 0.324 0.000 2.580 307 G HA2 0.233 4.196 3.960 0.004 0.000 0.278 307 G HA3 0.233 4.196 3.960 0.004 0.000 0.278 307 G C 0.623 175.756 174.900 0.388 0.000 1.212 307 G CA -0.363 44.896 45.100 0.266 0.000 0.939 307 G HN 0.497 nan 8.290 nan 0.000 0.513 308 Q N -0.308 119.658 119.800 0.277 0.000 2.378 308 Q HA 0.223 4.566 4.340 0.004 0.000 0.205 308 Q C 0.943 177.063 176.000 0.200 0.000 0.954 308 Q CA 1.023 56.979 55.803 0.255 0.000 0.901 308 Q CB -0.543 28.279 28.738 0.139 0.000 0.981 308 Q HN 1.867 nan 8.270 nan 0.000 0.483 309 G N 0.118 108.979 108.800 0.101 0.000 2.712 309 G HA2 -0.147 3.815 3.960 0.004 0.000 0.686 309 G HA3 -0.147 3.815 3.960 0.004 0.000 0.686 309 G C -1.116 173.733 174.900 -0.085 0.000 1.321 309 G CA -0.157 44.798 45.100 -0.241 0.000 0.813 309 G HN 0.394 nan 8.290 nan 0.000 0.599 310 T N -0.364 114.167 114.554 -0.038 0.000 2.881 310 T HA 0.694 5.047 4.350 0.004 0.000 0.290 310 T C 0.368 175.101 174.700 0.055 0.000 1.000 310 T CA 0.759 62.877 62.100 0.030 0.000 0.978 310 T CB 1.390 70.300 68.868 0.071 0.000 0.997 310 T HN 1.784 nan 8.240 nan 0.000 0.443 311 T N 3.398 117.975 114.554 0.038 0.000 2.817 311 T HA 0.601 4.954 4.350 0.004 0.000 0.293 311 T C -0.541 174.200 174.700 0.068 0.000 0.964 311 T CA -0.434 61.706 62.100 0.067 0.000 1.085 311 T CB 0.339 69.229 68.868 0.038 0.000 0.921 311 T HN 0.383 nan 8.240 nan 0.000 0.502 312 V N 5.636 125.622 119.914 0.121 0.000 2.384 312 V HA 0.476 4.599 4.120 0.004 0.000 0.287 312 V C 0.255 176.393 176.094 0.074 0.000 1.020 312 V CA -0.678 61.657 62.300 0.058 0.000 0.850 312 V CB 1.868 33.676 31.823 -0.025 0.000 0.987 312 V HN 1.101 nan 8.190 nan 0.000 0.436 313 T N 4.381 118.956 114.554 0.034 0.000 2.786 313 T HA 0.444 4.797 4.350 0.004 0.000 0.283 313 T C -0.299 174.412 174.700 0.018 0.000 0.992 313 T CA -0.406 61.715 62.100 0.035 0.000 0.954 313 T CB 1.550 70.434 68.868 0.027 0.000 0.934 313 T HN 0.293 nan 8.240 nan 0.000 0.440 314 V N 3.466 123.396 119.914 0.027 0.000 2.320 314 V HA 0.533 4.656 4.120 0.004 0.000 0.265 314 V C 0.258 176.361 176.094 0.014 0.000 1.048 314 V CA -0.218 62.089 62.300 0.012 0.000 0.865 314 V CB 0.718 32.552 31.823 0.018 0.000 1.043 314 V HN 0.911 nan 8.190 nan 0.000 0.474 315 S N 3.335 119.038 115.700 0.005 0.000 2.547 315 S HA 0.819 5.292 4.470 0.004 0.000 0.281 315 S C 0.135 174.735 174.600 -0.000 0.000 1.118 315 S CA 0.129 58.332 58.200 0.006 0.000 0.947 315 S CB 1.686 64.890 63.200 0.006 0.000 1.053 315 S HN 0.971 nan 8.310 nan 0.000 0.482 316 S N 0.000 115.701 115.700 0.001 0.000 2.498 316 S HA 0.000 4.473 4.470 0.004 0.000 0.327 316 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 316 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517