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 1a7o_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 0.000 175.882 176.000 -0.196 0.000 1.003 201 Q CA 0.000 55.728 55.803 -0.125 0.000 1.022 201 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 202 V N 2.444 122.082 119.914 -0.460 0.000 2.607 202 V HA 0.346 4.468 4.120 0.005 0.000 0.289 202 V C -0.047 175.890 176.094 -0.262 0.000 1.053 202 V CA 0.170 62.188 62.300 -0.469 0.000 0.996 202 V CB 1.431 32.489 31.823 -1.275 0.000 0.995 202 V HN 0.298 nan 8.190 nan 0.000 0.476 203 Q N 3.944 123.705 119.800 -0.064 0.000 2.345 203 Q HA 0.775 5.118 4.340 0.005 0.000 0.275 203 Q C -2.262 173.754 176.000 0.026 0.000 1.063 203 Q CA -0.882 54.913 55.803 -0.013 0.000 0.819 203 Q CB 2.099 30.828 28.738 -0.015 0.000 1.356 203 Q HN 0.494 nan 8.270 nan 0.000 0.418 204 L N 1.884 123.133 121.223 0.044 0.000 2.410 204 L HA 0.527 4.870 4.340 0.005 0.000 0.270 204 L C -0.778 176.112 176.870 0.033 0.000 0.983 204 L CA -0.270 54.584 54.840 0.024 0.000 0.822 204 L CB 2.404 44.473 42.059 0.017 0.000 1.285 204 L HN 0.696 nan 8.230 nan 0.000 0.409 205 Q N 2.101 121.908 119.800 0.011 0.000 2.304 205 Q HA 0.531 4.874 4.340 0.005 0.000 0.270 205 Q C -1.295 174.730 176.000 0.041 0.000 1.035 205 Q CA -0.869 54.955 55.803 0.034 0.000 0.781 205 Q CB 3.040 31.794 28.738 0.026 0.000 1.261 205 Q HN 0.486 nan 8.270 nan 0.000 0.444 206 E N 0.945 121.190 120.200 0.075 0.000 2.214 206 E HA 0.522 4.875 4.350 0.005 0.000 0.274 206 E C -1.034 175.625 176.600 0.098 0.000 0.977 206 E CA -0.455 56.016 56.400 0.119 0.000 0.827 206 E CB 1.720 31.528 29.700 0.180 0.000 1.130 206 E HN 0.529 nan 8.360 nan 0.000 0.394 207 S N 0.064 115.827 115.700 0.105 0.000 2.540 207 S HA 0.909 5.381 4.470 0.005 0.000 0.275 207 S C -0.218 174.417 174.600 0.059 0.000 1.123 207 S CA -0.798 57.444 58.200 0.069 0.000 0.907 207 S CB 1.902 65.135 63.200 0.056 0.000 1.081 207 S HN 0.620 nan 8.310 nan 0.000 0.476 208 G N 0.731 109.546 108.800 0.025 0.000 2.788 208 G HA2 0.719 4.682 3.960 0.005 0.000 0.293 208 G HA3 0.719 4.682 3.960 0.005 0.000 0.293 208 G C -2.342 172.543 174.900 -0.025 0.000 1.392 208 G CA -1.217 43.873 45.100 -0.016 0.000 0.810 208 G HN 0.554 nan 8.290 nan 0.000 0.508 209 P HA 0.169 nan 4.420 nan 0.000 0.241 209 P C 1.337 178.618 177.300 -0.032 0.000 1.191 209 P CA 1.416 64.490 63.100 -0.044 0.000 0.771 209 P CB 0.420 32.081 31.700 -0.065 0.000 0.929 210 G N 0.782 109.566 108.800 -0.027 0.000 2.588 210 G HA2 -0.280 3.683 3.960 0.005 0.000 0.273 210 G HA3 -0.280 3.683 3.960 0.005 0.000 0.273 210 G C -0.699 174.192 174.900 -0.016 0.000 1.211 210 G CA -0.020 45.072 45.100 -0.013 0.000 0.958 210 G HN 0.464 nan 8.290 nan 0.000 0.543 211 L N 1.602 122.817 121.223 -0.013 0.000 2.290 211 L HA 0.653 4.996 4.340 0.005 0.000 0.284 211 L C 0.606 177.462 176.870 -0.023 0.000 1.078 211 L CA -0.019 54.813 54.840 -0.013 0.000 0.815 211 L CB 1.215 43.270 42.059 -0.006 0.000 1.162 211 L HN 1.317 nan 8.230 nan 0.000 0.435 212 V N 2.148 122.046 119.914 -0.027 0.000 3.007 212 V HA 0.943 5.066 4.120 0.005 0.000 0.311 212 V C -0.105 175.970 176.094 -0.032 0.000 1.120 212 V CA -0.862 61.415 62.300 -0.038 0.000 0.980 212 V CB 1.102 32.890 31.823 -0.059 0.000 1.033 212 V HN 0.929 nan 8.190 nan 0.000 0.429 213 A N 2.944 125.744 122.820 -0.034 0.000 2.322 213 A HA 0.875 5.198 4.320 0.005 0.000 0.269 213 A C -2.442 175.119 177.584 -0.038 0.000 1.094 213 A CA -1.660 50.361 52.037 -0.028 0.000 0.807 213 A CB -0.095 18.890 19.000 -0.026 0.000 1.047 213 A HN 0.794 nan 8.150 nan 0.000 0.487 214 P HA 0.174 nan 4.420 nan 0.000 0.267 214 P C 0.521 177.786 177.300 -0.058 0.000 1.200 214 P CA 0.819 63.895 63.100 -0.040 0.000 0.772 214 P CB 0.834 32.530 31.700 -0.006 0.000 0.855 215 S N -2.040 113.600 115.700 -0.100 0.000 2.691 215 S HA -0.151 4.321 4.470 0.005 0.000 0.262 215 S C 0.699 175.243 174.600 -0.093 0.000 1.284 215 S CA 1.024 59.163 58.200 -0.100 0.000 1.372 215 S CB -1.169 61.998 63.200 -0.054 0.000 1.693 215 S HN 0.602 nan 8.310 nan 0.000 0.647 216 Q N 1.227 120.975 119.800 -0.088 0.000 2.247 216 Q HA 0.612 4.955 4.340 0.005 0.000 0.184 216 Q C 0.723 176.662 176.000 -0.102 0.000 1.067 216 Q CA 0.258 56.013 55.803 -0.081 0.000 1.115 216 Q CB 0.554 29.252 28.738 -0.067 0.000 1.147 216 Q HN 0.641 nan 8.270 nan 0.000 0.599 217 S N -0.020 115.622 115.700 -0.098 0.000 2.704 217 S HA 0.754 5.226 4.470 0.005 0.000 0.305 217 S C -0.578 173.948 174.600 -0.124 0.000 1.107 217 S CA -0.844 57.288 58.200 -0.114 0.000 0.993 217 S CB 1.346 64.483 63.200 -0.105 0.000 1.110 217 S HN 0.532 nan 8.310 nan 0.000 0.534 218 L N 0.773 121.905 121.223 -0.151 0.000 2.422 218 L HA 0.805 5.148 4.340 0.005 0.000 0.264 218 L C -1.229 175.526 176.870 -0.190 0.000 0.984 218 L CA -0.244 54.489 54.840 -0.179 0.000 0.819 218 L CB 1.654 43.578 42.059 -0.224 0.000 1.330 218 L HN 0.926 nan 8.230 nan 0.000 0.410 219 S N 4.788 120.387 115.700 -0.169 0.000 2.557 219 S HA 0.811 5.283 4.470 0.005 0.000 0.291 219 S C -0.906 173.616 174.600 -0.130 0.000 1.116 219 S CA -0.540 57.575 58.200 -0.142 0.000 0.992 219 S CB 1.112 64.254 63.200 -0.097 0.000 1.028 219 S HN 0.576 nan 8.310 nan 0.000 0.484 220 I N 3.121 123.596 120.570 -0.159 0.000 2.569 220 I HA 0.459 4.632 4.170 0.005 0.000 0.296 220 I C 0.026 176.200 176.117 0.095 0.000 1.028 220 I CA -0.661 60.579 61.300 -0.100 0.000 1.082 220 I CB 2.488 40.335 38.000 -0.255 0.000 1.264 220 I HN 0.625 nan 8.210 nan 0.000 0.429 221 T N 3.647 118.321 114.554 0.200 0.000 2.856 221 T HA 0.414 4.767 4.350 0.005 0.000 0.283 221 T C -1.044 173.787 174.700 0.220 0.000 1.008 221 T CA -0.559 61.664 62.100 0.206 0.000 0.997 221 T CB 1.452 70.447 68.868 0.212 0.000 0.992 221 T HN 0.735 nan 8.240 nan 0.000 0.454 222 c N 5.316 123.993 118.600 0.129 0.000 2.294 222 c HA 0.666 5.239 4.570 0.005 0.000 0.319 222 c C 0.282 174.296 174.090 -0.127 0.000 1.164 222 c CA -0.266 56.055 56.329 -0.014 0.000 1.497 222 c CB -1.249 41.118 42.510 -0.238 0.000 2.061 222 c HN 0.998 nan 8.230 nan 0.000 0.438 223 T N 5.463 119.965 114.554 -0.087 0.000 2.771 223 T HA 0.474 4.827 4.350 0.005 0.000 0.291 223 T C 0.142 174.769 174.700 -0.122 0.000 0.954 223 T CA -0.215 61.819 62.100 -0.111 0.000 1.045 223 T CB 1.055 69.886 68.868 -0.061 0.000 0.917 223 T HN 0.937 nan 8.240 nan 0.000 0.484 224 V N 1.103 120.903 119.914 -0.190 0.000 2.769 224 V HA 0.939 5.062 4.120 0.005 0.000 0.312 224 V C -0.376 175.553 176.094 -0.275 0.000 1.058 224 V CA -0.527 61.628 62.300 -0.242 0.000 0.952 224 V CB 2.179 33.757 31.823 -0.408 0.000 1.019 224 V HN 0.779 nan 8.190 nan 0.000 0.445 225 S N 1.582 117.147 115.700 -0.224 0.000 2.540 225 S HA 0.812 5.285 4.470 0.005 0.000 0.275 225 S C 0.598 175.138 174.600 -0.100 0.000 1.123 225 S CA 0.224 58.323 58.200 -0.168 0.000 0.907 225 S CB 1.380 64.531 63.200 -0.083 0.000 1.081 225 S HN 2.362 nan 8.310 nan 0.000 0.476 226 G N 1.386 110.127 108.800 -0.099 0.000 2.176 226 G HA2 -0.202 3.761 3.960 0.005 0.000 0.253 226 G HA3 -0.202 3.761 3.960 0.005 0.000 0.253 226 G C -0.197 174.747 174.900 0.074 0.000 0.979 226 G CA 0.753 45.844 45.100 -0.015 0.000 0.641 226 G HN 1.237 nan 8.290 nan 0.000 0.530 227 F N -0.812 119.046 119.950 -0.154 0.000 2.685 227 F HA 0.865 5.395 4.527 0.004 0.000 0.315 227 F C -0.307 175.466 175.800 -0.046 0.000 1.126 227 F CA -1.381 56.542 58.000 -0.129 0.000 0.950 227 F CB 1.170 39.963 39.000 -0.345 0.000 1.360 227 F HN 0.285 nan 8.300 nan 0.000 0.469 228 S N 1.171 116.931 115.700 0.099 0.000 2.480 228 S HA 0.439 4.911 4.470 0.005 0.000 0.286 228 S C 0.646 175.320 174.600 0.124 0.000 1.180 228 S CA -0.723 57.502 58.200 0.041 0.000 1.075 228 S CB 0.570 63.861 63.200 0.151 0.000 0.996 228 S HN 0.789 nan 8.310 nan 0.000 0.487 229 L N 4.033 125.225 121.223 -0.051 0.000 2.456 229 L HA -0.032 4.311 4.340 0.005 0.000 0.224 229 L C 2.431 179.371 176.870 0.118 0.000 1.148 229 L CA 1.277 56.133 54.840 0.028 0.000 0.825 229 L CB -0.591 41.427 42.059 -0.068 0.000 0.937 229 L HN 0.849 nan 8.230 nan 0.000 0.450 230 T N -5.292 109.327 114.554 0.109 0.000 3.054 230 T HA 0.020 4.373 4.350 0.005 0.000 0.259 230 T C 1.675 176.429 174.700 0.090 0.000 1.092 230 T CA 0.699 62.854 62.100 0.091 0.000 1.121 230 T CB 0.023 68.924 68.868 0.055 0.000 0.912 230 T HN 0.309 nan 8.240 nan 0.000 0.489 231 G N -0.557 108.319 108.800 0.126 0.000 2.939 231 G HA2 0.419 4.382 3.960 0.005 0.000 0.210 231 G HA3 0.419 4.382 3.960 0.005 0.000 0.210 231 G C -0.352 174.349 174.900 -0.331 0.000 1.160 231 G CA -0.262 44.782 45.100 -0.093 0.000 0.770 231 G HN 0.523 nan 8.290 nan 0.000 0.543 232 Y N -1.522 118.859 120.300 0.135 0.000 2.588 232 Y HA 0.602 5.155 4.550 0.005 0.000 0.343 232 Y C 0.585 176.506 175.900 0.034 0.000 1.065 232 Y CA -1.193 56.950 58.100 0.072 0.000 1.038 232 Y CB 1.128 39.610 38.460 0.035 0.000 1.297 232 Y HN 0.070 nan 8.280 nan 0.000 0.467 233 G N 0.245 109.087 108.800 0.069 0.000 2.477 233 G HA2 0.569 4.532 3.960 0.005 0.000 0.304 233 G HA3 0.569 4.532 3.960 0.005 0.000 0.304 233 G C -1.571 173.244 174.900 -0.141 0.000 1.175 233 G CA -0.646 44.354 45.100 -0.168 0.000 0.907 233 G HN 0.406 nan 8.290 nan 0.000 0.509 234 V N 1.654 121.450 119.914 -0.196 0.000 2.577 234 V HA 0.349 4.471 4.120 0.005 0.000 0.303 234 V C -0.363 175.536 176.094 -0.326 0.000 1.042 234 V CA -1.024 61.122 62.300 -0.257 0.000 0.872 234 V CB 1.523 33.211 31.823 -0.225 0.000 0.998 234 V HN 0.756 nan 8.190 nan 0.000 0.423 235 N N 2.649 121.116 118.700 -0.389 0.000 2.430 235 N HA 0.518 5.261 4.740 0.005 0.000 0.298 235 N C -1.543 173.693 175.510 -0.456 0.000 1.130 235 N CA -0.567 52.296 53.050 -0.313 0.000 0.894 235 N CB 2.321 40.720 38.487 -0.146 0.000 1.209 235 N HN 0.552 nan 8.380 nan 0.000 0.503 236 W N 0.976 122.116 121.300 -0.267 0.000 2.532 236 W HA 0.502 5.165 4.660 0.005 0.000 0.321 236 W C -0.644 175.767 176.519 -0.180 0.000 1.037 236 W CA -0.546 56.704 57.345 -0.159 0.000 1.220 236 W CB 1.336 30.732 29.460 -0.106 0.000 1.361 236 W HN -0.016 nan 8.180 nan 0.000 0.468 237 V N 4.524 124.589 119.914 0.252 0.000 2.735 237 V HA 0.626 4.749 4.120 0.005 0.000 0.310 237 V C -0.186 176.076 176.094 0.279 0.000 1.061 237 V CA -1.270 61.178 62.300 0.247 0.000 0.913 237 V CB 1.910 33.932 31.823 0.332 0.000 1.005 237 V HN 0.598 nan 8.190 nan 0.000 0.428 238 R N 2.917 123.477 120.500 0.100 0.000 2.888 238 R HA 0.829 5.172 4.340 0.005 0.000 0.266 238 R C -1.102 175.204 176.300 0.009 0.000 1.020 238 R CA -0.987 55.017 56.100 -0.159 0.000 0.963 238 R CB 2.268 32.109 30.300 -0.765 0.000 1.197 238 R HN 0.608 nan 8.270 nan 0.000 0.481 239 Q N 1.545 121.323 119.800 -0.036 0.000 2.414 239 Q HA 0.381 4.724 4.340 0.005 0.000 0.256 239 Q C -2.576 173.420 176.000 -0.007 0.000 0.974 239 Q CA -2.196 53.637 55.803 0.049 0.000 0.723 239 Q CB 2.338 31.197 28.738 0.202 0.000 1.281 239 Q HN 0.440 nan 8.270 nan 0.000 0.470 240 P HA 0.106 nan 4.420 nan 0.000 0.269 240 P C -2.565 174.748 177.300 0.021 0.000 1.209 240 P CA -1.029 62.075 63.100 0.006 0.000 0.776 240 P CB -0.037 31.673 31.700 0.016 0.000 0.876 241 P HA -0.007 nan 4.420 nan 0.000 0.260 241 P C 1.042 178.357 177.300 0.024 0.000 1.185 241 P CA 1.408 64.523 63.100 0.025 0.000 0.763 241 P CB -0.261 31.454 31.700 0.025 0.000 0.776 242 G N 2.057 110.871 108.800 0.023 0.000 2.166 242 G HA2 -0.293 3.670 3.960 0.005 0.000 0.260 242 G HA3 -0.293 3.670 3.960 0.005 0.000 0.260 242 G C 0.225 175.136 174.900 0.019 0.000 0.986 242 G CA 0.382 45.493 45.100 0.019 0.000 0.683 242 G HN 0.541 nan 8.290 nan 0.000 0.527 243 K N -0.698 119.717 120.400 0.024 0.000 2.307 243 K HA 0.660 4.983 4.320 0.005 0.000 0.239 243 K C 1.040 177.657 176.600 0.029 0.000 1.083 243 K CA -0.523 55.778 56.287 0.025 0.000 0.913 243 K CB 0.992 33.508 32.500 0.027 0.000 1.322 243 K HN 0.204 nan 8.250 nan 0.000 0.514 244 G N 0.302 109.121 108.800 0.032 0.000 2.563 244 G HA2 0.385 4.348 3.960 0.005 0.000 0.283 244 G HA3 0.385 4.348 3.960 0.005 0.000 0.283 244 G C -0.367 174.568 174.900 0.058 0.000 1.309 244 G CA -0.778 44.344 45.100 0.036 0.000 1.022 244 G HN 0.297 nan 8.290 nan 0.000 0.501 245 L N -0.201 121.063 121.223 0.069 0.000 2.397 245 L HA 0.394 4.737 4.340 0.005 0.000 0.271 245 L C 0.349 177.301 176.870 0.137 0.000 1.148 245 L CA -0.121 54.789 54.840 0.116 0.000 0.825 245 L CB 1.152 43.286 42.059 0.126 0.000 1.117 245 L HN 0.589 nan 8.230 nan 0.000 0.456 246 E N 2.202 122.496 120.200 0.157 0.000 2.241 246 E HA 0.148 4.501 4.350 0.005 0.000 0.263 246 E C -1.574 175.165 176.600 0.231 0.000 0.882 246 E CA -0.774 55.729 56.400 0.171 0.000 0.769 246 E CB 1.195 30.959 29.700 0.107 0.000 1.185 246 E HN 0.474 nan 8.360 nan 0.000 0.415 247 W N 6.524 127.882 121.300 0.096 0.000 2.266 247 W HA 0.199 4.861 4.660 0.003 0.000 0.317 247 W C -0.260 176.332 176.519 0.123 0.000 1.310 247 W CA -0.077 57.329 57.345 0.102 0.000 1.207 247 W CB 0.628 30.131 29.460 0.073 0.000 1.199 247 W HN 0.687 nan 8.180 nan 0.000 0.544 248 L N 4.838 125.765 121.223 -0.494 0.000 2.349 248 L HA 0.536 4.879 4.340 0.005 0.000 0.200 248 L C 1.247 177.625 176.870 -0.820 0.000 1.064 248 L CA 0.576 55.178 54.840 -0.397 0.000 0.821 248 L CB -0.557 41.439 42.059 -0.104 0.000 1.027 248 L HN 0.605 nan 8.230 nan 0.000 0.476 249 G N -0.055 107.930 108.800 -1.358 0.000 2.349 249 G HA2 0.479 4.441 3.960 0.005 0.000 0.294 249 G HA3 0.479 4.441 3.960 0.005 0.000 0.294 249 G C -1.638 172.838 174.900 -0.707 0.000 1.380 249 G CA -0.348 44.050 45.100 -1.170 0.000 0.811 249 G HN -0.003 nan 8.290 nan 0.000 0.519 250 M N -0.953 118.445 119.600 -0.337 0.000 2.622 250 M HA 0.887 5.370 4.480 0.005 0.000 0.276 250 M C -1.931 174.267 176.300 -0.170 0.000 1.265 250 M CA -1.059 54.132 55.300 -0.182 0.000 0.850 250 M CB 2.642 35.172 32.600 -0.116 0.000 1.720 250 M HN 0.730 nan 8.290 nan 0.000 0.465 251 I N 2.114 122.607 120.570 -0.129 0.000 2.447 251 I HA 0.486 4.659 4.170 0.005 0.000 0.287 251 I C -1.305 174.808 176.117 -0.006 0.000 1.023 251 I CA -0.317 60.981 61.300 -0.004 0.000 1.083 251 I CB 1.341 39.380 38.000 0.065 0.000 1.245 251 I HN 0.756 nan 8.210 nan 0.000 0.434 252 W N 5.624 126.934 121.300 0.017 0.000 2.183 252 W HA 0.244 4.906 4.660 0.004 0.000 0.348 252 W C 1.355 177.891 176.519 0.027 0.000 1.257 252 W CA 0.344 57.699 57.345 0.017 0.000 1.324 252 W CB 1.425 30.887 29.460 0.003 0.000 1.144 252 W HN 0.782 nan 8.180 nan 0.000 0.622 253 G N 0.823 109.825 108.800 0.337 0.000 2.507 253 G HA2 -0.345 3.618 3.960 0.005 0.000 0.221 253 G HA3 -0.345 3.618 3.960 0.005 0.000 0.221 253 G C 0.899 175.895 174.900 0.159 0.000 1.119 253 G CA 1.503 46.726 45.100 0.204 0.000 0.751 253 G HN 0.577 nan 8.290 nan 0.000 0.574 254 D N -0.863 119.644 120.400 0.178 0.000 2.340 254 D HA 0.236 4.879 4.640 0.005 0.000 0.220 254 D C 1.707 178.072 176.300 0.108 0.000 1.039 254 D CA 0.818 54.878 54.000 0.100 0.000 0.866 254 D CB -0.421 40.401 40.800 0.036 0.000 0.913 254 D HN 0.563 nan 8.370 nan 0.000 0.523 255 G N -0.081 108.812 108.800 0.154 0.000 2.195 255 G HA2 -0.264 3.699 3.960 0.005 0.000 0.246 255 G HA3 -0.264 3.699 3.960 0.005 0.000 0.246 255 G C 0.080 175.071 174.900 0.152 0.000 0.984 255 G CA -0.116 45.066 45.100 0.136 0.000 0.633 255 G HN 0.433 nan 8.290 nan 0.000 0.525 256 N N 1.592 120.400 118.700 0.180 0.000 2.525 256 N HA 0.459 5.202 4.740 0.005 0.000 0.271 256 N C 0.358 176.032 175.510 0.273 0.000 1.194 256 N CA 1.110 54.267 53.050 0.178 0.000 0.964 256 N CB 1.161 39.701 38.487 0.088 0.000 1.126 256 N HN 0.582 nan 8.380 nan 0.000 0.452 257 T N -3.262 111.399 114.554 0.178 0.000 2.924 257 T HA 0.671 5.024 4.350 0.005 0.000 0.291 257 T C -0.456 174.247 174.700 0.005 0.000 1.045 257 T CA -0.987 61.135 62.100 0.036 0.000 1.015 257 T CB 1.532 70.312 68.868 -0.147 0.000 1.103 257 T HN 0.510 nan 8.240 nan 0.000 0.496 258 D N 0.080 120.379 120.400 -0.169 0.000 2.819 258 D HA 0.629 5.272 4.640 0.005 0.000 0.232 258 D C -1.659 174.471 176.300 -0.283 0.000 1.160 258 D CA -0.761 53.248 54.000 0.014 0.000 0.858 258 D CB 1.463 42.484 40.800 0.369 0.000 1.610 258 D HN 0.683 nan 8.370 nan 0.000 0.481 259 Y N 0.162 120.604 120.300 0.238 0.000 2.576 259 Y HA 0.480 5.033 4.550 0.005 0.000 0.346 259 Y C 0.424 176.487 175.900 0.272 0.000 1.018 259 Y CA -1.399 56.765 58.100 0.106 0.000 1.050 259 Y CB 1.987 40.486 38.460 0.065 0.000 1.280 259 Y HN 0.518 nan 8.280 nan 0.000 0.474 260 N N 0.706 119.616 118.700 0.350 0.000 2.452 260 N HA -0.023 4.720 4.740 0.005 0.000 0.266 260 N C 0.519 176.191 175.510 0.270 0.000 1.209 260 N CA 0.642 53.916 53.050 0.374 0.000 0.929 260 N CB 1.128 39.768 38.487 0.256 0.000 1.063 260 N HN 0.749 nan 8.380 nan 0.000 0.472 261 S N 3.540 119.388 115.700 0.247 0.000 2.370 261 S HA -0.192 4.281 4.470 0.005 0.000 0.226 261 S C 1.872 176.545 174.600 0.122 0.000 1.033 261 S CA 1.386 59.689 58.200 0.171 0.000 1.011 261 S CB -0.356 62.929 63.200 0.141 0.000 0.852 261 S HN 0.769 nan 8.310 nan 0.000 0.457 262 A N 0.803 123.696 122.820 0.121 0.000 2.015 262 A HA 0.124 4.446 4.320 0.005 0.000 0.219 262 A C 1.959 179.587 177.584 0.073 0.000 1.163 262 A CA 1.063 53.152 52.037 0.088 0.000 0.646 262 A CB -0.415 18.639 19.000 0.089 0.000 0.806 262 A HN 0.481 nan 8.150 nan 0.000 0.448 263 L N -1.923 119.349 121.223 0.082 0.000 2.664 263 L HA 0.169 4.512 4.340 0.005 0.000 0.233 263 L C 1.901 178.769 176.870 -0.004 0.000 1.113 263 L CA 0.372 55.242 54.840 0.050 0.000 0.896 263 L CB 0.017 42.117 42.059 0.068 0.000 1.163 263 L HN 0.305 nan 8.230 nan 0.000 0.497 264 K N 1.053 121.452 120.400 -0.001 0.000 2.148 264 K HA -0.300 4.023 4.320 0.005 0.000 0.213 264 K C 2.005 178.465 176.600 -0.234 0.000 1.050 264 K CA 2.323 58.540 56.287 -0.116 0.000 0.932 264 K CB -0.073 32.427 32.500 0.000 0.000 0.717 264 K HN 0.412 nan 8.250 nan 0.000 0.462 265 S N -0.622 115.008 115.700 -0.117 0.000 2.461 265 S HA -0.013 4.460 4.470 0.005 0.000 0.228 265 S C 1.822 176.367 174.600 -0.092 0.000 1.005 265 S CA 0.699 58.843 58.200 -0.093 0.000 0.942 265 S CB 0.044 63.222 63.200 -0.035 0.000 0.776 265 S HN 0.322 nan 8.310 nan 0.000 0.514 266 R N -0.094 120.354 120.500 -0.088 0.000 2.282 266 R HA 0.406 4.749 4.340 0.005 0.000 0.195 266 R C -0.303 175.928 176.300 -0.116 0.000 0.909 266 R CA 0.057 56.112 56.100 -0.075 0.000 1.039 266 R CB 0.225 30.513 30.300 -0.021 0.000 1.015 266 R HN 0.332 nan 8.270 nan 0.000 0.513 267 L N -0.173 120.947 121.223 -0.173 0.000 2.331 267 L HA 0.466 4.809 4.340 0.005 0.000 0.275 267 L C -0.268 176.439 176.870 -0.272 0.000 1.022 267 L CA -0.755 53.973 54.840 -0.186 0.000 0.812 267 L CB 1.960 43.945 42.059 -0.123 0.000 1.257 267 L HN -0.159 nan 8.230 nan 0.000 0.435 268 S N 2.327 117.963 115.700 -0.107 0.000 2.619 268 S HA 0.732 5.205 4.470 0.005 0.000 0.280 268 S C -1.063 173.617 174.600 0.133 0.000 1.150 268 S CA -0.446 57.760 58.200 0.009 0.000 0.978 268 S CB 0.958 64.139 63.200 -0.032 0.000 1.041 268 S HN 0.461 nan 8.310 nan 0.000 0.485 269 I N 3.908 124.659 120.570 0.302 0.000 2.509 269 I HA 0.610 4.783 4.170 0.005 0.000 0.293 269 I C -0.073 176.183 176.117 0.233 0.000 1.020 269 I CA -0.238 61.195 61.300 0.221 0.000 1.088 269 I CB 2.334 40.456 38.000 0.203 0.000 1.267 269 I HN 0.790 nan 8.210 nan 0.000 0.430 270 S N 4.758 120.621 115.700 0.273 0.000 2.671 270 S HA 0.819 5.292 4.470 0.005 0.000 0.277 270 S C -1.140 173.670 174.600 0.349 0.000 1.165 270 S CA -1.001 57.365 58.200 0.277 0.000 0.822 270 S CB 2.458 65.803 63.200 0.242 0.000 1.150 270 S HN 0.671 nan 8.310 nan 0.000 0.479 271 K N -0.511 120.065 120.400 0.293 0.000 2.522 271 K HA 0.679 5.002 4.320 0.005 0.000 0.275 271 K C -2.131 174.627 176.600 0.262 0.000 1.006 271 K CA -0.820 55.593 56.287 0.211 0.000 0.890 271 K CB 1.707 34.252 32.500 0.075 0.000 1.475 271 K HN 0.475 nan 8.250 nan 0.000 0.441 272 D N 0.669 121.185 120.400 0.194 0.000 2.375 272 D HA 0.218 4.861 4.640 0.005 0.000 0.259 272 D C -0.290 176.044 176.300 0.058 0.000 1.235 272 D CA -0.381 53.721 54.000 0.171 0.000 0.924 272 D CB 0.862 41.832 40.800 0.284 0.000 1.143 272 D HN 0.561 nan 8.370 nan 0.000 0.529 273 N N 0.947 119.673 118.700 0.043 0.000 2.149 273 N HA -0.188 4.555 4.740 0.005 0.000 0.188 273 N C 1.666 177.170 175.510 -0.010 0.000 1.019 273 N CA 0.772 53.825 53.050 0.005 0.000 0.857 273 N CB 0.020 38.518 38.487 0.018 0.000 0.997 273 N HN 0.364 nan 8.380 nan 0.000 0.426 274 S N 0.986 116.693 115.700 0.013 0.000 2.382 274 S HA -0.056 4.417 4.470 0.005 0.000 0.228 274 S C 1.476 176.072 174.600 -0.006 0.000 1.027 274 S CA 0.905 59.108 58.200 0.005 0.000 0.991 274 S CB 0.084 63.295 63.200 0.019 0.000 0.823 274 S HN 0.288 nan 8.310 nan 0.000 0.469 275 K N 0.503 120.907 120.400 0.007 0.000 2.393 275 K HA 0.267 4.590 4.320 0.005 0.000 0.193 275 K C 0.475 177.044 176.600 -0.052 0.000 1.026 275 K CA 0.465 56.752 56.287 0.000 0.000 1.064 275 K CB 0.168 32.700 32.500 0.054 0.000 0.833 275 K HN 0.263 nan 8.250 nan 0.000 0.521 276 S N 1.517 117.166 115.700 -0.086 0.000 3.749 276 S HA -0.140 4.333 4.470 0.005 0.000 0.348 276 S C -0.638 173.847 174.600 -0.193 0.000 1.045 276 S CA 0.669 58.770 58.200 -0.166 0.000 1.051 276 S CB -1.022 62.062 63.200 -0.192 0.000 0.898 276 S HN 0.475 nan 8.310 nan 0.000 0.472 277 Q N -0.204 119.475 119.800 -0.202 0.000 2.375 277 Q HA 0.710 5.053 4.340 0.005 0.000 0.271 277 Q C -0.630 175.023 176.000 -0.577 0.000 1.074 277 Q CA -0.844 54.729 55.803 -0.384 0.000 0.808 277 Q CB 2.390 30.873 28.738 -0.425 0.000 1.327 277 Q HN 0.210 nan 8.270 nan 0.000 0.441 278 V N 2.413 121.977 119.914 -0.584 0.000 2.628 278 V HA 0.598 4.721 4.120 0.005 0.000 0.306 278 V C -1.050 174.784 176.094 -0.433 0.000 1.045 278 V CA -0.641 61.440 62.300 -0.365 0.000 0.905 278 V CB 1.220 32.989 31.823 -0.089 0.000 0.997 278 V HN 0.571 nan 8.190 nan 0.000 0.436 279 F N 3.708 123.832 119.950 0.289 0.000 2.563 279 F HA 0.756 5.286 4.527 0.004 0.000 0.316 279 F C -0.434 175.312 175.800 -0.090 0.000 1.076 279 F CA -0.896 57.186 58.000 0.137 0.000 0.921 279 F CB 1.866 40.880 39.000 0.024 0.000 1.209 279 F HN 0.305 nan 8.300 nan 0.000 0.462 280 L N 2.687 123.711 121.223 -0.332 0.000 2.356 280 L HA 0.646 4.989 4.340 0.005 0.000 0.277 280 L C -1.331 175.323 176.870 -0.360 0.000 0.996 280 L CA -0.478 53.947 54.840 -0.692 0.000 0.822 280 L CB 1.467 42.559 42.059 -1.613 0.000 1.256 280 L HN 0.572 nan 8.230 nan 0.000 0.413 281 K N 5.973 126.231 120.400 -0.236 0.000 2.397 281 K HA 0.717 5.040 4.320 0.005 0.000 0.253 281 K C -1.293 175.202 176.600 -0.176 0.000 0.932 281 K CA -0.407 55.771 56.287 -0.181 0.000 0.795 281 K CB 2.124 34.551 32.500 -0.120 0.000 1.159 281 K HN 0.583 nan 8.250 nan 0.000 0.424 282 M N 1.893 121.385 119.600 -0.179 0.000 2.327 282 M HA 0.333 4.816 4.480 0.005 0.000 0.298 282 M C -0.407 175.809 176.300 -0.140 0.000 1.065 282 M CA -0.647 54.562 55.300 -0.151 0.000 0.916 282 M CB 1.949 34.459 32.600 -0.150 0.000 1.630 282 M HN 0.832 nan 8.290 nan 0.000 0.442 283 N N 0.364 118.990 118.700 -0.123 0.000 2.477 283 N HA 0.569 5.312 4.740 0.005 0.000 0.284 283 N C 0.040 175.462 175.510 -0.146 0.000 1.182 283 N CA -0.594 52.386 53.050 -0.118 0.000 0.949 283 N CB 1.104 39.534 38.487 -0.095 0.000 1.204 283 N HN 0.710 nan 8.380 nan 0.000 0.526 284 S N -0.137 115.470 115.700 -0.155 0.000 3.255 284 S HA -0.124 4.349 4.470 0.005 0.000 0.358 284 S C 0.289 174.599 174.600 -0.483 0.000 0.915 284 S CA 0.112 58.175 58.200 -0.228 0.000 1.335 284 S CB -1.852 61.260 63.200 -0.147 0.000 0.938 284 S HN 0.647 nan 8.310 nan 0.000 0.550 285 L N 3.426 124.436 121.223 -0.355 0.000 2.485 285 L HA 0.202 4.545 4.340 0.005 0.000 0.275 285 L C 1.155 177.732 176.870 -0.488 0.000 1.207 285 L CA 0.193 54.820 54.840 -0.355 0.000 0.855 285 L CB 0.253 42.208 42.059 -0.173 0.000 1.114 285 L HN 0.531 nan 8.230 nan 0.000 0.485 286 H N 0.410 119.484 119.070 0.006 0.000 2.616 286 H HA 0.196 4.755 4.556 0.005 0.000 0.353 286 H C 0.852 176.192 175.328 0.019 0.000 1.170 286 H CA -0.386 55.669 56.048 0.012 0.000 1.212 286 H CB 1.611 31.382 29.762 0.016 0.000 1.653 286 H HN 0.645 nan 8.280 nan 0.000 0.537 287 T N -1.768 112.877 114.554 0.153 0.000 2.881 287 T HA -0.188 4.165 4.350 0.005 0.000 0.270 287 T C 1.008 175.765 174.700 0.094 0.000 1.068 287 T CA 1.257 63.410 62.100 0.089 0.000 1.131 287 T CB -0.171 68.735 68.868 0.062 0.000 0.871 287 T HN 0.616 nan 8.240 nan 0.000 0.479 288 D N 1.098 121.570 120.400 0.120 0.000 2.324 288 D HA -0.015 4.628 4.640 0.005 0.000 0.235 288 D C 0.671 177.040 176.300 0.114 0.000 1.095 288 D CA -0.048 54.008 54.000 0.094 0.000 0.871 288 D CB -0.433 40.407 40.800 0.067 0.000 0.906 288 D HN 0.223 nan 8.370 nan 0.000 0.522 289 D N 0.148 120.630 120.400 0.137 0.000 2.340 289 D HA -0.003 4.640 4.640 0.005 0.000 0.220 289 D C -0.043 176.373 176.300 0.194 0.000 1.039 289 D CA 0.281 54.381 54.000 0.167 0.000 0.866 289 D CB 0.215 41.094 40.800 0.133 0.000 0.913 289 D HN 0.116 nan 8.370 nan 0.000 0.523 290 T N 1.343 115.976 114.554 0.132 0.000 2.834 290 T HA 0.486 4.839 4.350 0.005 0.000 0.298 290 T C 0.247 175.013 174.700 0.110 0.000 0.966 290 T CA -0.061 62.114 62.100 0.124 0.000 1.141 290 T CB 1.209 70.122 68.868 0.075 0.000 0.905 290 T HN 0.146 nan 8.240 nan 0.000 0.535 291 A N 3.428 126.330 122.820 0.136 0.000 2.456 291 A HA 0.685 5.008 4.320 0.005 0.000 0.294 291 A C -1.082 176.524 177.584 0.038 0.000 1.057 291 A CA -1.056 50.982 52.037 0.001 0.000 0.623 291 A CB 0.964 19.825 19.000 -0.231 0.000 1.338 291 A HN 0.686 nan 8.150 nan 0.000 0.464 292 R N 0.142 120.588 120.500 -0.090 0.000 2.265 292 R HA 0.621 4.964 4.340 0.005 0.000 0.319 292 R C -1.858 174.263 176.300 -0.299 0.000 1.006 292 R CA -0.119 55.893 56.100 -0.146 0.000 0.880 292 R CB 0.413 30.562 30.300 -0.252 0.000 1.077 292 R HN 0.596 nan 8.270 nan 0.000 0.454 293 Y N 4.006 124.193 120.300 -0.188 0.000 2.331 293 Y HA 0.345 4.898 4.550 0.004 0.000 0.338 293 Y C -0.806 175.094 175.900 -0.000 0.000 0.992 293 Y CA -0.257 57.848 58.100 0.010 0.000 1.121 293 Y CB 1.227 39.748 38.460 0.101 0.000 1.184 293 Y HN 0.480 nan 8.280 nan 0.000 0.469 294 Y N 1.375 121.914 120.300 0.398 0.000 2.524 294 Y HA 0.614 5.167 4.550 0.004 0.000 0.344 294 Y C -0.140 175.773 175.900 0.022 0.000 1.012 294 Y CA -1.490 56.775 58.100 0.274 0.000 1.068 294 Y CB 1.539 40.211 38.460 0.354 0.000 1.249 294 Y HN 0.677 nan 8.280 nan 0.000 0.468 295 c N 0.546 119.055 118.600 -0.151 0.000 2.456 295 c HA 1.026 5.599 4.570 0.005 0.000 0.325 295 c C -0.315 173.506 174.090 -0.449 0.000 1.217 295 c CA -0.822 55.063 56.329 -0.740 0.000 1.687 295 c CB 0.310 42.049 42.510 -1.285 0.000 2.270 295 c HN 1.044 nan 8.230 nan 0.000 0.499 296 A N 3.030 125.479 122.820 -0.618 0.000 2.455 296 A HA 0.797 5.120 4.320 0.005 0.000 0.300 296 A C -0.577 176.687 177.584 -0.534 0.000 1.040 296 A CA -0.603 50.999 52.037 -0.726 0.000 0.697 296 A CB 1.053 19.142 19.000 -1.518 0.000 1.265 296 A HN 1.042 nan 8.150 nan 0.000 0.407 297 R N 1.245 121.492 120.500 -0.421 0.000 2.491 297 R HA 0.305 4.648 4.340 0.005 0.000 0.283 297 R C -0.490 175.618 176.300 -0.320 0.000 1.072 297 R CA 0.078 55.959 56.100 -0.365 0.000 1.048 297 R CB 0.570 30.554 30.300 -0.527 0.000 0.983 297 R HN 0.779 nan 8.270 nan 0.000 0.450 298 E N 3.858 123.915 120.200 -0.238 0.000 2.176 298 E HA 0.224 4.577 4.350 0.005 0.000 0.267 298 E C -1.193 175.369 176.600 -0.063 0.000 0.893 298 E CA -0.673 55.613 56.400 -0.190 0.000 0.761 298 E CB 1.254 30.798 29.700 -0.260 0.000 1.133 298 E HN 0.416 nan 8.360 nan 0.000 0.409 299 R N 2.592 123.066 120.500 -0.044 0.000 2.502 299 R HA 0.220 4.563 4.340 0.005 0.000 0.298 299 R C -1.182 175.101 176.300 -0.028 0.000 1.018 299 R CA 0.817 56.937 56.100 0.033 0.000 0.899 299 R CB 1.001 31.361 30.300 0.100 0.000 1.181 299 R HN 0.875 nan 8.270 nan 0.000 0.444 300 D N 3.504 123.854 120.400 -0.084 0.000 2.890 300 D HA -0.236 4.407 4.640 0.005 0.000 0.226 300 D C -0.338 175.963 176.300 0.001 0.000 1.207 300 D CA 1.391 55.336 54.000 -0.092 0.000 0.764 300 D CB -1.678 39.162 40.800 0.067 0.000 0.948 300 D HN 0.762 nan 8.370 nan 0.000 0.404 301 Y N -2.508 117.800 120.300 0.014 0.000 3.234 301 Y HA -0.265 4.287 4.550 0.004 0.000 0.207 301 Y C 1.149 177.037 175.900 -0.019 0.000 1.316 301 Y CA 1.772 59.867 58.100 -0.008 0.000 1.309 301 Y CB -1.995 36.464 38.460 -0.002 0.000 1.408 301 Y HN 1.454 nan 8.280 nan 0.000 0.544 302 R N -1.071 119.447 120.500 0.031 0.000 2.728 302 R HA 0.597 4.940 4.340 0.005 0.000 0.259 302 R C -1.832 174.440 176.300 -0.046 0.000 1.057 302 R CA -1.161 54.951 56.100 0.020 0.000 0.908 302 R CB 0.466 30.786 30.300 0.034 0.000 1.259 302 R HN 0.195 nan 8.270 nan 0.000 0.472 303 L N 3.752 124.957 121.223 -0.029 0.000 2.314 303 L HA 0.234 4.577 4.340 0.005 0.000 0.275 303 L C 0.567 177.411 176.870 -0.044 0.000 1.068 303 L CA -0.570 54.179 54.840 -0.152 0.000 0.894 303 L CB 1.029 42.917 42.059 -0.285 0.000 1.275 303 L HN 0.793 nan 8.230 nan 0.000 0.432 304 D N 0.968 121.296 120.400 -0.121 0.000 2.249 304 D HA -0.122 4.521 4.640 0.005 0.000 0.205 304 D C 0.009 176.104 176.300 -0.341 0.000 0.962 304 D CA 0.901 54.789 54.000 -0.187 0.000 0.860 304 D CB 0.109 40.781 40.800 -0.214 0.000 0.955 304 D HN 0.224 nan 8.370 nan 0.000 0.505 305 Y N -1.078 119.166 120.300 -0.093 0.000 2.361 305 Y HA 0.435 4.988 4.550 0.005 0.000 0.337 305 Y C -0.872 174.976 175.900 -0.087 0.000 0.965 305 Y CA -1.216 56.865 58.100 -0.032 0.000 1.091 305 Y CB 1.429 39.801 38.460 -0.147 0.000 1.182 305 Y HN -0.225 nan 8.280 nan 0.000 0.450 306 W N 1.300 122.617 121.300 0.029 0.000 2.689 306 W HA 0.709 5.372 4.660 0.005 0.000 0.340 306 W C 0.426 176.977 176.519 0.053 0.000 1.060 306 W CA -1.117 56.225 57.345 -0.005 0.000 1.218 306 W CB 1.444 30.855 29.460 -0.083 0.000 1.410 306 W HN 0.679 nan 8.180 nan 0.000 0.528 307 G N 0.714 109.684 108.800 0.282 0.000 2.621 307 G HA2 0.135 4.097 3.960 0.005 0.000 0.271 307 G HA3 0.135 4.097 3.960 0.005 0.000 0.271 307 G C 0.323 175.429 174.900 0.343 0.000 1.236 307 G CA -0.296 44.942 45.100 0.230 0.000 0.958 307 G HN 0.427 nan 8.290 nan 0.000 0.512 308 Q N -0.425 119.526 119.800 0.252 0.000 2.451 308 Q HA 0.202 4.545 4.340 0.005 0.000 0.206 308 Q C 1.323 177.479 176.000 0.261 0.000 0.947 308 Q CA 0.818 56.772 55.803 0.252 0.000 0.937 308 Q CB 0.060 28.886 28.738 0.146 0.000 1.025 308 Q HN 1.135 nan 8.270 nan 0.000 0.511 309 G N 0.303 109.213 108.800 0.182 0.000 2.746 309 G HA2 -0.187 3.776 3.960 0.005 0.000 0.685 309 G HA3 -0.187 3.776 3.960 0.005 0.000 0.685 309 G C -0.748 174.117 174.900 -0.059 0.000 1.350 309 G CA -0.147 44.862 45.100 -0.151 0.000 0.837 309 G HN 0.136 nan 8.290 nan 0.000 0.564 310 T N 0.044 114.571 114.554 -0.045 0.000 2.921 310 T HA 0.683 5.036 4.350 0.005 0.000 0.297 310 T C 0.192 174.917 174.700 0.042 0.000 1.013 310 T CA 0.475 62.590 62.100 0.025 0.000 0.990 310 T CB 1.212 70.122 68.868 0.070 0.000 1.023 310 T HN 1.032 nan 8.240 nan 0.000 0.447 311 T N 3.852 118.425 114.554 0.031 0.000 2.780 311 T HA 0.526 4.879 4.350 0.005 0.000 0.294 311 T C -0.262 174.475 174.700 0.061 0.000 0.949 311 T CA -0.428 61.705 62.100 0.055 0.000 1.074 311 T CB 0.861 69.747 68.868 0.030 0.000 0.910 311 T HN 0.441 nan 8.240 nan 0.000 0.501 312 V N 4.025 124.004 119.914 0.109 0.000 2.448 312 V HA 0.490 4.613 4.120 0.005 0.000 0.295 312 V C 0.110 176.244 176.094 0.067 0.000 1.025 312 V CA -0.739 61.590 62.300 0.049 0.000 0.859 312 V CB 2.005 33.809 31.823 -0.032 0.000 0.988 312 V HN 0.985 nan 8.190 nan 0.000 0.431 313 T N 4.058 118.630 114.554 0.030 0.000 2.809 313 T HA 0.468 4.821 4.350 0.005 0.000 0.284 313 T C -0.374 174.336 174.700 0.016 0.000 0.992 313 T CA -0.423 61.696 62.100 0.032 0.000 0.957 313 T CB 1.583 70.466 68.868 0.024 0.000 0.942 313 T HN 0.306 nan 8.240 nan 0.000 0.439 314 V N 3.415 123.344 119.914 0.024 0.000 2.334 314 V HA 0.628 4.751 4.120 0.005 0.000 0.267 314 V C 0.223 176.325 176.094 0.014 0.000 1.040 314 V CA -0.304 62.002 62.300 0.010 0.000 0.866 314 V CB 0.808 32.640 31.823 0.015 0.000 1.019 314 V HN 0.923 nan 8.190 nan 0.000 0.468 315 S N 3.810 119.512 115.700 0.004 0.000 2.572 315 S HA 0.767 5.240 4.470 0.005 0.000 0.274 315 S C 0.055 174.655 174.600 0.000 0.000 1.150 315 S CA 0.211 58.415 58.200 0.006 0.000 0.944 315 S CB 1.501 64.705 63.200 0.007 0.000 1.071 315 S HN 1.022 nan 8.310 nan 0.000 0.479 316 S N 0.000 115.701 115.700 0.002 0.000 2.498 316 S HA 0.000 4.473 4.470 0.005 0.000 0.327 316 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 316 S CB 0.000 63.202 63.200 0.003 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517