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 2vzc_1_A DATA FIRST_RESID 246 DATA SEQUENCE ERDAFDTLFD HAPDKLNVVK KTLITFVNKH LNKLNLEVTE LETQFADGVY DATA SEQUENCE LVLLMGLLEG YFVPLHSFFL TPDSFEQKVL NVSFAFELMQ DGGLEKPKPR DATA SEQUENCE PEDIVNCDLK STLRVLYNLF TKYRNVE 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 246 E HA 0.000 nan 4.350 nan 0.000 0.291 246 E C 0.000 176.617 176.600 0.027 0.000 1.382 246 E CA 0.000 56.412 56.400 0.021 0.000 0.976 246 E CB 0.000 29.709 29.700 0.016 0.000 0.812 247 R N 1.538 122.060 120.500 0.036 0.000 2.787 247 R HA 0.548 4.888 4.340 0.001 0.000 0.271 247 R C -0.179 176.153 176.300 0.054 0.000 0.993 247 R CA -0.587 55.542 56.100 0.049 0.000 0.993 247 R CB 1.215 31.551 30.300 0.060 0.000 1.155 247 R HN 0.649 nan 8.270 nan 0.000 0.486 248 D N -0.966 119.477 120.400 0.072 0.000 2.758 248 D HA 0.344 4.984 4.640 0.001 0.000 0.279 248 D C 0.460 176.816 176.300 0.093 0.000 1.111 248 D CA -0.671 53.375 54.000 0.077 0.000 1.109 248 D CB 0.226 41.073 40.800 0.078 0.000 1.428 248 D HN 0.290 nan 8.370 nan 0.000 0.586 249 A N -0.743 122.132 122.820 0.091 0.000 2.070 249 A HA -0.042 4.279 4.320 0.001 0.000 0.220 249 A C 1.808 179.433 177.584 0.067 0.000 1.159 249 A CA 0.990 53.071 52.037 0.072 0.000 0.656 249 A CB -1.090 17.950 19.000 0.066 0.000 0.800 249 A HN 0.492 nan 8.150 nan 0.000 0.453 250 F N 0.917 120.857 119.950 -0.017 0.000 2.206 250 F HA -0.101 4.426 4.527 0.001 0.000 0.298 250 F C 1.897 177.704 175.800 0.012 0.000 1.090 250 F CA 1.679 59.651 58.000 -0.047 0.000 1.323 250 F CB -0.022 38.935 39.000 -0.072 0.000 1.028 250 F HN 0.248 nan 8.300 nan 0.000 0.492 251 D N -0.398 120.088 120.400 0.145 0.000 2.104 251 D HA -0.180 4.460 4.640 0.001 0.000 0.194 251 D C 2.145 178.472 176.300 0.045 0.000 0.994 251 D CA 2.139 56.189 54.000 0.083 0.000 0.830 251 D CB -0.548 40.306 40.800 0.091 0.000 0.959 251 D HN 0.288 nan 8.370 nan 0.000 0.452 252 T N 1.847 116.441 114.554 0.067 0.000 2.746 252 T HA -0.129 4.221 4.350 0.001 0.000 0.267 252 T C 2.142 176.869 174.700 0.044 0.000 1.039 252 T CA 0.421 62.602 62.100 0.136 0.000 1.142 252 T CB -0.395 68.539 68.868 0.110 0.000 0.866 252 T HN 0.119 nan 8.240 nan 0.000 0.444 253 L N -0.151 121.021 121.223 -0.085 0.000 1.989 253 L HA -0.088 4.253 4.340 0.001 0.000 0.211 253 L C 2.261 178.989 176.870 -0.236 0.000 1.071 253 L CA 1.710 56.436 54.840 -0.191 0.000 0.749 253 L CB -0.343 41.515 42.059 -0.336 0.000 0.890 253 L HN 0.231 nan 8.230 nan 0.000 0.431 254 F N 0.587 120.279 119.950 -0.429 0.000 2.146 254 F HA -0.234 4.294 4.527 0.001 0.000 0.298 254 F C 2.081 177.715 175.800 -0.277 0.000 1.096 254 F CA 1.898 59.677 58.000 -0.370 0.000 1.275 254 F CB -0.116 38.667 39.000 -0.363 0.000 1.008 254 F HN 0.195 nan 8.300 nan 0.000 0.480 255 D N -1.690 118.634 120.400 -0.126 0.000 2.234 255 D HA -0.072 4.569 4.640 0.001 0.000 0.205 255 D C 1.520 177.410 176.300 -0.684 0.000 0.962 255 D CA 1.226 54.986 54.000 -0.399 0.000 0.855 255 D CB -0.220 40.231 40.800 -0.582 0.000 0.951 255 D HN 0.478 nan 8.370 nan 0.000 0.500 256 H N -1.363 117.662 119.070 -0.076 0.000 3.360 256 H HA 0.503 5.059 4.556 0.001 0.000 0.262 256 H C -0.031 175.239 175.328 -0.095 0.000 1.149 256 H CA 0.064 56.069 56.048 -0.073 0.000 1.181 256 H CB 1.182 30.917 29.762 -0.045 0.000 1.564 256 H HN -0.037 nan 8.280 nan 0.000 0.565 257 A N 2.299 125.078 122.820 -0.068 0.000 3.030 257 A HA 0.415 4.735 4.320 0.001 0.000 0.335 257 A C -2.011 175.493 177.584 -0.132 0.000 1.089 257 A CA -1.239 50.753 52.037 -0.076 0.000 0.807 257 A CB 0.710 19.670 19.000 -0.066 0.000 1.099 257 A HN -0.118 nan 8.150 nan 0.000 0.474 258 P HA -0.180 nan 4.420 nan 0.000 0.216 258 P C 0.692 177.924 177.300 -0.113 0.000 1.153 258 P CA 1.406 64.419 63.100 -0.145 0.000 0.858 258 P CB 0.335 31.968 31.700 -0.112 0.000 0.789 259 D N -0.713 119.639 120.400 -0.081 0.000 2.144 259 D HA -0.136 4.504 4.640 0.001 0.000 0.200 259 D C 1.913 178.173 176.300 -0.067 0.000 0.978 259 D CA 1.152 55.115 54.000 -0.062 0.000 0.833 259 D CB -0.354 40.420 40.800 -0.043 0.000 0.961 259 D HN 0.227 nan 8.370 nan 0.000 0.470 260 K N 0.291 120.643 120.400 -0.079 0.000 2.062 260 K HA -0.095 4.226 4.320 0.001 0.000 0.205 260 K C 2.064 178.595 176.600 -0.115 0.000 1.051 260 K CA 0.360 56.597 56.287 -0.083 0.000 0.941 260 K CB -0.144 32.303 32.500 -0.088 0.000 0.719 260 K HN -0.056 nan 8.250 nan 0.000 0.440 261 L N 1.880 123.007 121.223 -0.160 0.000 2.079 261 L HA -0.194 4.146 4.340 0.001 0.000 0.210 261 L C 1.772 178.574 176.870 -0.113 0.000 1.081 261 L CA 1.895 56.622 54.840 -0.188 0.000 0.752 261 L CB -0.916 40.971 42.059 -0.286 0.000 0.896 261 L HN 0.292 nan 8.230 nan 0.000 0.433 262 N N -1.072 117.572 118.700 -0.094 0.000 2.084 262 N HA -0.205 4.536 4.740 0.001 0.000 0.190 262 N C 1.908 177.398 175.510 -0.033 0.000 1.030 262 N CA 1.783 54.799 53.050 -0.056 0.000 0.849 262 N CB -0.400 38.057 38.487 -0.049 0.000 1.012 262 N HN 0.294 nan 8.380 nan 0.000 0.423 263 V N -0.408 119.485 119.914 -0.034 0.000 2.548 263 V HA -0.077 4.044 4.120 0.001 0.000 0.249 263 V C 2.003 178.086 176.094 -0.018 0.000 1.055 263 V CA 1.182 63.471 62.300 -0.018 0.000 1.065 263 V CB -0.303 31.515 31.823 -0.009 0.000 0.681 263 V HN 0.218 nan 8.190 nan 0.000 0.462 264 V N 0.425 120.324 119.914 -0.025 0.000 2.287 264 V HA -0.307 3.814 4.120 0.001 0.000 0.248 264 V C 2.553 178.660 176.094 0.022 0.000 1.053 264 V CA 2.693 64.994 62.300 0.001 0.000 1.027 264 V CB -0.775 31.029 31.823 -0.032 0.000 0.646 264 V HN 0.560 nan 8.190 nan 0.000 0.447 265 K N -0.076 120.338 120.400 0.024 0.000 2.057 265 K HA -0.180 4.141 4.320 0.001 0.000 0.206 265 K C 2.239 178.866 176.600 0.044 0.000 1.050 265 K CA 1.418 57.737 56.287 0.053 0.000 0.935 265 K CB -0.228 32.301 32.500 0.048 0.000 0.715 265 K HN 0.428 nan 8.250 nan 0.000 0.439 266 K N 0.234 120.646 120.400 0.021 0.000 2.057 266 K HA -0.084 4.237 4.320 0.001 0.000 0.207 266 K C 2.206 178.809 176.600 0.005 0.000 1.049 266 K CA 1.688 57.987 56.287 0.020 0.000 0.931 266 K CB -0.192 32.315 32.500 0.012 0.000 0.714 266 K HN 0.065 nan 8.250 nan 0.000 0.440 267 T N 1.430 115.957 114.554 -0.044 0.000 2.746 267 T HA -0.090 4.261 4.350 0.001 0.000 0.267 267 T C 1.569 176.185 174.700 -0.140 0.000 1.039 267 T CA 0.935 62.950 62.100 -0.141 0.000 1.142 267 T CB -0.095 68.594 68.868 -0.297 0.000 0.866 267 T HN -0.025 nan 8.240 nan 0.000 0.444 268 L N 0.567 121.744 121.223 -0.076 0.000 2.141 268 L HA 0.153 4.494 4.340 0.001 0.000 0.209 268 L C 2.207 179.183 176.870 0.176 0.000 1.094 268 L CA 1.068 55.946 54.840 0.064 0.000 0.763 268 L CB -0.978 41.142 42.059 0.102 0.000 0.908 268 L HN 0.323 nan 8.230 nan 0.000 0.437 269 I N -1.122 119.527 120.570 0.132 0.000 2.179 269 I HA -0.310 3.860 4.170 0.001 0.000 0.242 269 I C 2.228 178.419 176.117 0.122 0.000 1.088 269 I CA 1.408 62.794 61.300 0.143 0.000 1.357 269 I CB -0.526 37.540 38.000 0.110 0.000 1.051 269 I HN 0.228 nan 8.210 nan 0.000 0.409 270 T N 1.108 115.723 114.554 0.102 0.000 2.684 270 T HA -0.232 4.119 4.350 0.001 0.000 0.267 270 T C 1.664 176.454 174.700 0.149 0.000 1.036 270 T CA 1.702 63.861 62.100 0.098 0.000 1.148 270 T CB -0.478 68.440 68.868 0.084 0.000 0.863 270 T HN 0.307 nan 8.240 nan 0.000 0.436 271 F N 2.825 122.809 119.950 0.058 0.000 2.075 271 F HA -0.138 4.389 4.527 0.001 0.000 0.297 271 F C 2.398 178.309 175.800 0.186 0.000 1.113 271 F CA 1.337 59.430 58.000 0.156 0.000 1.218 271 F CB -0.892 38.236 39.000 0.213 0.000 0.984 271 F HN 0.050 nan 8.300 nan 0.000 0.472 272 V N -0.391 119.517 119.914 -0.010 0.000 2.343 272 V HA -0.248 3.873 4.120 0.001 0.000 0.247 272 V C 2.161 178.215 176.094 -0.066 0.000 1.051 272 V CA 2.350 64.593 62.300 -0.095 0.000 1.036 272 V CB -1.224 30.732 31.823 0.221 0.000 0.654 272 V HN 0.451 nan 8.190 nan 0.000 0.451 273 N N 0.895 119.586 118.700 -0.015 0.000 2.223 273 N HA -0.188 4.553 4.740 0.001 0.000 0.185 273 N C 1.896 177.339 175.510 -0.110 0.000 1.016 273 N CA 1.919 54.940 53.050 -0.048 0.000 0.863 273 N CB -0.301 38.180 38.487 -0.010 0.000 0.983 273 N HN 0.691 nan 8.380 nan 0.000 0.429 274 K N 0.531 120.836 120.400 -0.157 0.000 2.044 274 K HA -0.185 4.136 4.320 0.001 0.000 0.210 274 K C 1.736 178.082 176.600 -0.423 0.000 1.049 274 K CA 1.359 57.478 56.287 -0.280 0.000 0.927 274 K CB -0.025 32.278 32.500 -0.329 0.000 0.713 274 K HN 0.323 nan 8.250 nan 0.000 0.443 275 H N 0.256 119.215 119.070 -0.186 0.000 2.317 275 H HA -0.035 4.522 4.556 0.001 0.000 0.304 275 H C 2.302 177.536 175.328 -0.157 0.000 1.067 275 H CA 1.383 57.317 56.048 -0.189 0.000 1.352 275 H CB -0.220 29.368 29.762 -0.290 0.000 1.398 275 H HN 0.181 nan 8.280 nan 0.000 0.510 276 L N 0.825 122.003 121.223 -0.076 0.000 2.201 276 L HA -0.137 4.204 4.340 0.001 0.000 0.212 276 L C 1.889 178.681 176.870 -0.130 0.000 1.105 276 L CA 0.734 55.490 54.840 -0.140 0.000 0.775 276 L CB -0.427 41.483 42.059 -0.248 0.000 0.913 276 L HN 0.302 nan 8.230 nan 0.000 0.440 277 N N 0.114 118.748 118.700 -0.110 0.000 2.364 277 N HA -0.187 4.554 4.740 0.001 0.000 0.183 277 N C 1.511 176.981 175.510 -0.068 0.000 1.022 277 N CA 0.684 53.681 53.050 -0.087 0.000 0.883 277 N CB -0.005 38.435 38.487 -0.078 0.000 0.965 277 N HN 0.368 nan 8.380 nan 0.000 0.438 278 K N 0.279 120.643 120.400 -0.061 0.000 2.280 278 K HA -0.089 4.232 4.320 0.001 0.000 0.202 278 K C 0.924 177.505 176.600 -0.031 0.000 1.047 278 K CA 0.677 56.941 56.287 -0.039 0.000 0.942 278 K CB 0.123 32.614 32.500 -0.016 0.000 0.739 278 K HN 0.081 nan 8.250 nan 0.000 0.457 279 L N 0.937 122.143 121.223 -0.029 0.000 2.769 279 L HA 0.158 4.499 4.340 0.001 0.000 0.240 279 L C -0.582 176.272 176.870 -0.027 0.000 1.163 279 L CA 0.342 55.179 54.840 -0.006 0.000 0.962 279 L CB -0.241 41.843 42.059 0.042 0.000 1.258 279 L HN 0.180 nan 8.230 nan 0.000 0.513 280 N N -0.030 118.643 118.700 -0.044 0.000 2.747 280 N HA -0.215 4.526 4.740 0.001 0.000 0.249 280 N C -0.528 174.949 175.510 -0.054 0.000 1.107 280 N CA 0.770 53.796 53.050 -0.041 0.000 0.707 280 N CB -1.675 36.797 38.487 -0.023 0.000 1.054 280 N HN 0.288 nan 8.380 nan 0.000 0.555 281 L N 0.310 121.470 121.223 -0.106 0.000 2.346 281 L HA 0.467 4.808 4.340 0.001 0.000 0.276 281 L C 0.439 177.204 176.870 -0.175 0.000 1.006 281 L CA -0.495 54.240 54.840 -0.176 0.000 0.817 281 L CB 2.318 44.145 42.059 -0.386 0.000 1.272 281 L HN 0.042 nan 8.230 nan 0.000 0.421 282 E N 2.124 122.256 120.200 -0.113 0.000 2.210 282 E HA 0.506 4.857 4.350 0.001 0.000 0.266 282 E C -1.666 174.925 176.600 -0.015 0.000 0.883 282 E CA -0.676 55.689 56.400 -0.058 0.000 0.761 282 E CB 2.437 32.128 29.700 -0.014 0.000 1.156 282 E HN 0.296 nan 8.360 nan 0.000 0.412 283 V N 3.816 123.732 119.914 0.004 0.000 2.394 283 V HA 0.196 4.317 4.120 0.001 0.000 0.282 283 V C 0.974 177.115 176.094 0.079 0.000 1.031 283 V CA -0.037 62.305 62.300 0.070 0.000 0.881 283 V CB 1.415 33.307 31.823 0.115 0.000 0.982 283 V HN 0.954 nan 8.190 nan 0.000 0.451 284 T N -0.375 114.226 114.554 0.078 0.000 3.010 284 T HA 0.258 4.609 4.350 0.001 0.000 0.257 284 T C 0.205 174.955 174.700 0.083 0.000 1.020 284 T CA -0.014 62.128 62.100 0.070 0.000 0.938 284 T CB 0.312 69.211 68.868 0.050 0.000 1.049 284 T HN 0.662 nan 8.240 nan 0.000 0.522 285 E N 0.846 121.109 120.200 0.104 0.000 2.390 285 E HA 0.304 4.655 4.350 0.001 0.000 0.280 285 E C -0.828 175.878 176.600 0.178 0.000 0.992 285 E CA -0.833 55.638 56.400 0.118 0.000 0.790 285 E CB 0.859 30.609 29.700 0.084 0.000 1.248 285 E HN 0.192 nan 8.360 nan 0.000 0.447 286 L N 1.495 122.842 121.223 0.207 0.000 2.640 286 L HA 0.223 4.564 4.340 0.001 0.000 0.230 286 L C 1.293 178.307 176.870 0.240 0.000 1.123 286 L CA 0.066 55.084 54.840 0.297 0.000 0.900 286 L CB 0.110 42.325 42.059 0.259 0.000 1.146 286 L HN 0.427 nan 8.230 nan 0.000 0.484 287 E N 0.206 120.507 120.200 0.169 0.000 2.152 287 E HA -0.134 4.217 4.350 0.001 0.000 0.192 287 E C 1.957 178.632 176.600 0.126 0.000 0.983 287 E CA 1.808 58.291 56.400 0.140 0.000 0.818 287 E CB 0.097 29.859 29.700 0.104 0.000 0.758 287 E HN 0.462 nan 8.360 nan 0.000 0.467 288 T N -4.327 110.294 114.554 0.111 0.000 2.992 288 T HA 0.099 4.450 4.350 0.001 0.000 0.255 288 T C 1.447 176.161 174.700 0.023 0.000 0.938 288 T CA -0.352 61.788 62.100 0.067 0.000 0.895 288 T CB -0.046 68.842 68.868 0.035 0.000 1.221 288 T HN -0.094 nan 8.240 nan 0.000 0.512 289 Q N -0.194 119.608 119.800 0.004 0.000 2.482 289 Q HA 0.259 4.599 4.340 0.001 0.000 0.209 289 Q C 0.399 176.143 176.000 -0.427 0.000 0.961 289 Q CA 0.700 56.384 55.803 -0.199 0.000 0.945 289 Q CB -0.185 28.456 28.738 -0.161 0.000 1.012 289 Q HN 0.568 nan 8.270 nan 0.000 0.515 290 F N -1.156 118.798 119.950 0.006 0.000 2.695 290 F HA 0.254 4.782 4.527 0.001 0.000 0.303 290 F C 1.862 177.655 175.800 -0.013 0.000 1.091 290 F CA 0.040 58.050 58.000 0.016 0.000 1.300 290 F CB 0.178 39.228 39.000 0.082 0.000 1.071 290 F HN 0.004 nan 8.300 nan 0.000 0.578 291 A N 0.560 123.432 122.820 0.086 0.000 1.972 291 A HA -0.211 4.109 4.320 0.001 0.000 0.219 291 A C 1.780 179.376 177.584 0.020 0.000 1.169 291 A CA 2.032 54.109 52.037 0.066 0.000 0.635 291 A CB -0.708 18.324 19.000 0.053 0.000 0.810 291 A HN 0.405 nan 8.150 nan 0.000 0.446 292 D N -2.391 117.990 120.400 -0.032 0.000 2.349 292 D HA 0.270 4.911 4.640 0.001 0.000 0.224 292 D C 1.228 177.530 176.300 0.003 0.000 1.029 292 D CA 1.020 55.002 54.000 -0.030 0.000 0.879 292 D CB -0.487 40.278 40.800 -0.058 0.000 0.906 292 D HN 0.717 nan 8.370 nan 0.000 0.528 293 G N -0.406 108.405 108.800 0.019 0.000 2.234 293 G HA2 -0.379 3.582 3.960 0.001 0.000 0.260 293 G HA3 -0.379 3.582 3.960 0.001 0.000 0.260 293 G C 1.188 176.131 174.900 0.071 0.000 0.987 293 G CA 0.455 45.584 45.100 0.049 0.000 0.625 293 G HN 0.347 nan 8.290 nan 0.000 0.532 294 V N 0.429 120.391 119.914 0.080 0.000 2.270 294 V HA -0.149 3.972 4.120 0.001 0.000 0.245 294 V C 2.381 178.599 176.094 0.207 0.000 1.043 294 V CA 2.405 64.823 62.300 0.197 0.000 1.014 294 V CB -0.719 31.230 31.823 0.210 0.000 0.645 294 V HN 0.445 nan 8.190 nan 0.000 0.447 295 Y N -0.150 120.138 120.300 -0.020 0.000 2.224 295 Y HA -0.102 4.448 4.550 0.001 0.000 0.289 295 Y C 2.338 178.303 175.900 0.108 0.000 1.146 295 Y CA 0.521 58.597 58.100 -0.041 0.000 1.182 295 Y CB -1.026 37.231 38.460 -0.338 0.000 0.983 295 Y HN 0.180 nan 8.280 nan 0.000 0.524 296 L N -1.287 120.155 121.223 0.365 0.000 2.017 296 L HA -0.213 4.128 4.340 0.001 0.000 0.208 296 L C 2.397 179.248 176.870 -0.032 0.000 1.073 296 L CA 0.938 55.914 54.840 0.226 0.000 0.745 296 L CB -0.777 41.395 42.059 0.189 0.000 0.894 296 L HN 0.018 nan 8.230 nan 0.000 0.432 297 V N 0.199 120.015 119.914 -0.162 0.000 2.255 297 V HA -0.325 3.796 4.120 0.001 0.000 0.247 297 V C 2.402 178.241 176.094 -0.424 0.000 1.051 297 V CA 1.853 63.899 62.300 -0.425 0.000 1.018 297 V CB -0.417 30.928 31.823 -0.795 0.000 0.641 297 V HN 0.342 nan 8.190 nan 0.000 0.445 298 L N -0.915 120.117 121.223 -0.320 0.000 2.046 298 L HA -0.197 4.143 4.340 0.001 0.000 0.208 298 L C 2.463 179.191 176.870 -0.237 0.000 1.077 298 L CA 1.295 55.984 54.840 -0.251 0.000 0.747 298 L CB -0.624 41.386 42.059 -0.082 0.000 0.896 298 L HN 0.344 nan 8.230 nan 0.000 0.432 299 L N -0.730 120.399 121.223 -0.157 0.000 2.042 299 L HA -0.237 4.104 4.340 0.001 0.000 0.210 299 L C 2.505 179.176 176.870 -0.330 0.000 1.076 299 L CA 1.837 56.560 54.840 -0.195 0.000 0.749 299 L CB -0.391 41.627 42.059 -0.067 0.000 0.893 299 L HN 0.171 nan 8.230 nan 0.000 0.432 300 M N -0.578 118.830 119.600 -0.321 0.000 2.159 300 M HA -0.074 4.407 4.480 0.001 0.000 0.263 300 M C 2.281 178.285 176.300 -0.492 0.000 1.063 300 M CA 1.565 56.635 55.300 -0.383 0.000 1.110 300 M CB -2.174 30.238 32.600 -0.313 0.000 1.374 300 M HN 0.421 nan 8.290 nan 0.000 0.411 301 G N 0.104 108.541 108.800 -0.605 0.000 2.421 301 G HA2 -0.159 3.802 3.960 0.001 0.000 0.216 301 G HA3 -0.159 3.802 3.960 0.001 0.000 0.216 301 G C 1.688 176.119 174.900 -0.782 0.000 1.171 301 G CA 0.496 44.960 45.100 -1.060 0.000 0.775 301 G HN 0.417 nan 8.290 nan 0.000 0.543 302 L N 0.031 120.965 121.223 -0.482 0.000 2.042 302 L HA -0.036 4.305 4.340 0.001 0.000 0.210 302 L C 2.859 179.508 176.870 -0.368 0.000 1.076 302 L CA 0.601 55.253 54.840 -0.313 0.000 0.749 302 L CB -0.391 41.548 42.059 -0.199 0.000 0.893 302 L HN 0.177 nan 8.230 nan 0.000 0.432 303 L N -0.725 120.167 121.223 -0.551 0.000 2.201 303 L HA -0.137 4.204 4.340 0.001 0.000 0.212 303 L C 1.920 178.544 176.870 -0.410 0.000 1.105 303 L CA 0.815 55.242 54.840 -0.688 0.000 0.775 303 L CB -0.312 41.032 42.059 -1.191 0.000 0.913 303 L HN 0.270 nan 8.230 nan 0.000 0.440 304 E N 0.085 120.116 120.200 -0.282 0.000 2.444 304 E HA 0.122 4.473 4.350 0.001 0.000 0.191 304 E C 1.116 177.782 176.600 0.111 0.000 1.041 304 E CA 0.553 56.953 56.400 -0.001 0.000 0.883 304 E CB 0.603 30.374 29.700 0.118 0.000 1.024 304 E HN 0.422 nan 8.360 nan 0.000 0.470 305 G N 1.749 110.554 108.800 0.008 0.000 2.149 305 G HA2 -0.291 3.670 3.960 0.001 0.000 0.235 305 G HA3 -0.291 3.670 3.960 0.001 0.000 0.235 305 G C -0.166 174.850 174.900 0.193 0.000 1.018 305 G CA 0.825 45.978 45.100 0.089 0.000 0.728 305 G HN 0.363 nan 8.290 nan 0.000 0.508 306 Y N -3.201 117.107 120.300 0.012 0.000 2.670 306 Y HA 0.764 5.314 4.550 0.001 0.000 0.334 306 Y C -0.873 175.089 175.900 0.102 0.000 1.185 306 Y CA -3.084 55.052 58.100 0.061 0.000 1.053 306 Y CB 0.792 39.276 38.460 0.040 0.000 1.298 306 Y HN 0.384 nan 8.280 nan 0.000 0.459 307 F N 2.778 122.781 119.950 0.089 0.000 2.391 307 F HA 0.607 5.135 4.527 0.001 0.000 0.359 307 F C -0.605 175.288 175.800 0.155 0.000 1.122 307 F CA -1.100 56.916 58.000 0.027 0.000 1.120 307 F CB 0.766 39.801 39.000 0.059 0.000 1.142 307 F HN 0.454 nan 8.300 nan 0.000 0.483 308 V N 8.777 128.420 119.914 -0.452 0.000 2.529 308 V HA 0.125 4.246 4.120 0.001 0.000 0.292 308 V C -1.905 173.985 176.094 -0.341 0.000 1.028 308 V CA -1.395 60.793 62.300 -0.186 0.000 1.074 308 V CB 0.239 31.948 31.823 -0.191 0.000 0.958 308 V HN 0.642 nan 8.190 nan 0.000 0.481 309 P HA 0.078 nan 4.420 nan 0.000 0.264 309 P C 0.843 177.946 177.300 -0.328 0.000 1.193 309 P CA 0.196 63.141 63.100 -0.259 0.000 0.763 309 P CB 0.422 31.884 31.700 -0.397 0.000 0.810 310 L N 2.632 123.683 121.223 -0.286 0.000 2.376 310 L HA -0.137 4.203 4.340 0.001 0.000 0.219 310 L C 1.703 178.284 176.870 -0.481 0.000 1.133 310 L CA 1.209 55.864 54.840 -0.309 0.000 0.816 310 L CB -0.883 41.123 42.059 -0.089 0.000 0.933 310 L HN 0.620 nan 8.230 nan 0.000 0.449 311 H N -4.190 114.758 119.070 -0.204 0.000 2.539 311 H HA 0.173 4.730 4.556 0.001 0.000 0.269 311 H C 1.827 177.003 175.328 -0.253 0.000 0.980 311 H CA 0.192 56.100 56.048 -0.233 0.000 1.152 311 H CB -0.176 29.509 29.762 -0.128 0.000 1.407 311 H HN -0.034 nan 8.280 nan 0.000 0.564 312 S N 0.025 115.514 115.700 -0.352 0.000 2.603 312 S HA 0.186 4.656 4.470 0.001 0.000 0.220 312 S C -0.181 174.299 174.600 -0.199 0.000 0.967 312 S CA 0.107 58.201 58.200 -0.177 0.000 0.920 312 S CB -0.322 62.850 63.200 -0.046 0.000 0.773 312 S HN 0.585 nan 8.310 nan 0.000 0.529 313 F N -2.481 117.246 119.950 -0.372 0.000 2.923 313 F HA 0.648 5.176 4.527 0.001 0.000 0.323 313 F C -1.604 173.943 175.800 -0.422 0.000 1.189 313 F CA -2.047 55.688 58.000 -0.441 0.000 0.930 313 F CB 0.466 39.400 39.000 -0.110 0.000 1.414 313 F HN -0.238 nan 8.300 nan 0.000 0.496 314 F N 2.807 122.752 119.950 -0.009 0.000 2.377 314 F HA 0.346 4.873 4.527 0.001 0.000 0.360 314 F C 1.036 176.751 175.800 -0.142 0.000 1.147 314 F CA -0.482 57.456 58.000 -0.104 0.000 1.170 314 F CB 0.948 39.943 39.000 -0.009 0.000 1.339 314 F HN 0.483 nan 8.300 nan 0.000 0.552 315 L N 2.519 123.583 121.223 -0.265 0.000 2.141 315 L HA -0.053 4.288 4.340 0.001 0.000 0.209 315 L C 1.397 178.279 176.870 0.020 0.000 1.094 315 L CA 1.685 56.406 54.840 -0.198 0.000 0.763 315 L CB -0.410 41.485 42.059 -0.273 0.000 0.908 315 L HN 0.588 nan 8.230 nan 0.000 0.437 316 T N -1.641 112.934 114.554 0.036 0.000 3.317 316 T HA 0.456 4.807 4.350 0.001 0.000 0.361 316 T C -2.548 172.183 174.700 0.051 0.000 1.499 316 T CA -1.647 60.477 62.100 0.040 0.000 1.529 316 T CB 0.227 69.108 68.868 0.022 0.000 0.997 316 T HN 0.032 nan 8.240 nan 0.000 0.624 317 P HA 0.216 nan 4.420 nan 0.000 0.268 317 P C -0.046 177.225 177.300 -0.047 0.000 1.204 317 P CA 0.044 63.143 63.100 -0.002 0.000 0.768 317 P CB 0.923 32.624 31.700 0.000 0.000 0.842 318 D N 0.043 120.384 120.400 -0.099 0.000 2.369 318 D HA 0.055 4.695 4.640 0.001 0.000 0.211 318 D C -0.032 176.229 176.300 -0.066 0.000 1.077 318 D CA -0.231 53.728 54.000 -0.068 0.000 0.842 318 D CB -0.011 40.753 40.800 -0.059 0.000 0.947 318 D HN 0.333 nan 8.370 nan 0.000 0.509 319 S N -1.942 113.707 115.700 -0.085 0.000 2.567 319 S HA 0.281 4.751 4.470 0.001 0.000 0.270 319 S C 0.197 174.793 174.600 -0.007 0.000 1.152 319 S CA -0.902 57.275 58.200 -0.037 0.000 0.835 319 S CB 0.209 63.367 63.200 -0.069 0.000 1.115 319 S HN -0.115 nan 8.310 nan 0.000 0.459 320 F N 2.123 122.024 119.950 -0.082 0.000 2.087 320 F HA -0.121 4.406 4.527 0.001 0.000 0.299 320 F C 1.973 177.722 175.800 -0.085 0.000 1.100 320 F CA 2.611 60.571 58.000 -0.068 0.000 1.226 320 F CB -0.617 38.353 39.000 -0.050 0.000 0.983 320 F HN 0.803 nan 8.300 nan 0.000 0.479 321 E N 0.111 120.191 120.200 -0.200 0.000 2.077 321 E HA -0.222 4.129 4.350 0.001 0.000 0.193 321 E C 2.246 178.632 176.600 -0.356 0.000 0.989 321 E CA 1.667 57.871 56.400 -0.326 0.000 0.800 321 E CB -0.434 29.181 29.700 -0.142 0.000 0.746 321 E HN 0.595 nan 8.360 nan 0.000 0.452 322 Q N 0.408 119.965 119.800 -0.406 0.000 2.124 322 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 322 Q C 1.958 177.815 176.000 -0.239 0.000 0.977 322 Q CA 1.171 56.611 55.803 -0.605 0.000 0.850 322 Q CB -0.083 28.102 28.738 -0.921 0.000 0.901 322 Q HN 0.211 nan 8.270 nan 0.000 0.429 323 K N -0.007 120.272 120.400 -0.203 0.000 2.057 323 K HA -0.118 4.203 4.320 0.001 0.000 0.207 323 K C 2.087 178.583 176.600 -0.174 0.000 1.049 323 K CA 1.391 57.604 56.287 -0.123 0.000 0.931 323 K CB -0.100 32.339 32.500 -0.102 0.000 0.714 323 K HN 0.018 nan 8.250 nan 0.000 0.440 324 V N 1.937 121.644 119.914 -0.345 0.000 2.343 324 V HA -0.224 3.897 4.120 0.001 0.000 0.247 324 V C 2.228 178.209 176.094 -0.188 0.000 1.051 324 V CA 1.530 63.622 62.300 -0.346 0.000 1.036 324 V CB -0.472 31.027 31.823 -0.539 0.000 0.654 324 V HN 0.260 nan 8.190 nan 0.000 0.451 325 L N 0.137 121.298 121.223 -0.103 0.000 2.046 325 L HA -0.176 4.164 4.340 0.001 0.000 0.208 325 L C 2.530 179.473 176.870 0.121 0.000 1.077 325 L CA 1.504 56.371 54.840 0.046 0.000 0.747 325 L CB -0.729 41.445 42.059 0.191 0.000 0.896 325 L HN 0.373 nan 8.230 nan 0.000 0.432 326 N N -0.035 118.764 118.700 0.166 0.000 2.069 326 N HA -0.163 4.578 4.740 0.001 0.000 0.191 326 N C 1.855 177.393 175.510 0.048 0.000 1.031 326 N CA 1.897 55.064 53.050 0.194 0.000 0.852 326 N CB -0.609 38.009 38.487 0.218 0.000 1.018 326 N HN 0.344 nan 8.380 nan 0.000 0.423 327 V N -1.754 118.104 119.914 -0.093 0.000 2.626 327 V HA -0.047 4.073 4.120 0.001 0.000 0.252 327 V C 2.354 178.150 176.094 -0.498 0.000 1.067 327 V CA 1.875 64.000 62.300 -0.292 0.000 1.081 327 V CB -0.781 30.826 31.823 -0.361 0.000 0.686 327 V HN 0.187 nan 8.190 nan 0.000 0.468 328 S N 0.045 115.576 115.700 -0.282 0.000 2.383 328 S HA -0.140 4.330 4.470 0.001 0.000 0.227 328 S C 1.773 176.411 174.600 0.063 0.000 1.026 328 S CA 1.480 59.584 58.200 -0.161 0.000 0.981 328 S CB -0.578 62.592 63.200 -0.050 0.000 0.818 328 S HN 0.677 nan 8.310 nan 0.000 0.472 329 F N 2.675 122.586 119.950 -0.065 0.000 2.134 329 F HA 0.117 4.645 4.527 0.001 0.000 0.299 329 F C 2.337 178.126 175.800 -0.017 0.000 1.097 329 F CA 0.930 58.914 58.000 -0.027 0.000 1.264 329 F CB -1.215 37.764 39.000 -0.035 0.000 1.001 329 F HN 0.258 nan 8.300 nan 0.000 0.479 330 A N 0.114 122.859 122.820 -0.125 0.000 1.908 330 A HA -0.193 4.128 4.320 0.001 0.000 0.218 330 A C 2.144 179.772 177.584 0.073 0.000 1.181 330 A CA 1.698 53.642 52.037 -0.155 0.000 0.627 330 A CB -1.428 17.540 19.000 -0.054 0.000 0.818 330 A HN 0.371 nan 8.150 nan 0.000 0.445 331 F N 0.092 119.997 119.950 -0.075 0.000 2.171 331 F HA -0.092 4.436 4.527 0.001 0.000 0.300 331 F C 2.305 178.077 175.800 -0.046 0.000 1.090 331 F CA 0.950 58.921 58.000 -0.047 0.000 1.293 331 F CB -0.997 37.996 39.000 -0.013 0.000 1.013 331 F HN 0.503 nan 8.300 nan 0.000 0.486 332 E N 0.576 120.871 120.200 0.158 0.000 2.051 332 E HA -0.202 4.148 4.350 0.001 0.000 0.192 332 E C 2.302 178.902 176.600 -0.001 0.000 0.991 332 E CA 1.137 57.591 56.400 0.089 0.000 0.799 332 E CB -0.220 29.570 29.700 0.151 0.000 0.748 332 E HN 0.363 nan 8.360 nan 0.000 0.449 333 L N 0.132 121.279 121.223 -0.127 0.000 2.083 333 L HA -0.205 4.136 4.340 0.001 0.000 0.209 333 L C 2.761 179.603 176.870 -0.046 0.000 1.083 333 L CA 1.061 55.813 54.840 -0.147 0.000 0.752 333 L CB -0.363 41.505 42.059 -0.318 0.000 0.899 333 L HN 0.303 nan 8.230 nan 0.000 0.433 334 M N -0.841 118.744 119.600 -0.024 0.000 2.080 334 M HA -0.276 4.205 4.480 0.001 0.000 0.260 334 M C 2.332 178.635 176.300 0.004 0.000 1.068 334 M CA 1.928 57.233 55.300 0.008 0.000 1.109 334 M CB -0.430 32.157 32.600 -0.021 0.000 1.342 334 M HN 0.244 nan 8.290 nan 0.000 0.405 335 Q N 0.075 119.874 119.800 -0.003 0.000 2.119 335 Q HA -0.165 4.176 4.340 0.001 0.000 0.201 335 Q C 1.580 177.584 176.000 0.006 0.000 0.972 335 Q CA 1.098 56.898 55.803 -0.005 0.000 0.847 335 Q CB -0.135 28.606 28.738 0.004 0.000 0.903 335 Q HN 0.455 nan 8.270 nan 0.000 0.433 336 D N -0.024 120.384 120.400 0.014 0.000 2.182 336 D HA -0.112 4.529 4.640 0.001 0.000 0.201 336 D C 1.728 178.041 176.300 0.021 0.000 0.986 336 D CA 1.399 55.410 54.000 0.019 0.000 0.847 336 D CB -0.365 40.448 40.800 0.022 0.000 0.942 336 D HN 0.389 nan 8.370 nan 0.000 0.467 337 G N -1.192 107.628 108.800 0.033 0.000 2.920 337 G HA2 0.272 4.233 3.960 0.001 0.000 0.208 337 G HA3 0.272 4.233 3.960 0.001 0.000 0.208 337 G C 1.170 176.075 174.900 0.010 0.000 1.159 337 G CA 0.585 45.715 45.100 0.050 0.000 0.784 337 G HN 0.468 nan 8.290 nan 0.000 0.535 338 G N -1.050 107.745 108.800 -0.009 0.000 2.211 338 G HA2 -0.196 3.764 3.960 0.001 0.000 0.201 338 G HA3 -0.196 3.764 3.960 0.001 0.000 0.201 338 G C 0.215 175.082 174.900 -0.055 0.000 0.997 338 G CA -0.031 45.048 45.100 -0.035 0.000 0.652 338 G HN 0.471 nan 8.290 nan 0.000 0.500 339 L N 2.204 123.395 121.223 -0.053 0.000 2.455 339 L HA 0.501 4.842 4.340 0.001 0.000 0.272 339 L C 1.074 177.898 176.870 -0.076 0.000 1.174 339 L CA -0.068 54.727 54.840 -0.075 0.000 0.869 339 L CB 0.775 42.795 42.059 -0.065 0.000 1.130 339 L HN 0.378 nan 8.230 nan 0.000 0.474 340 E N 4.406 124.555 120.200 -0.085 0.000 2.492 340 E HA -0.127 4.224 4.350 0.001 0.000 0.266 340 E C -0.215 176.321 176.600 -0.107 0.000 1.047 340 E CA -0.056 56.295 56.400 -0.082 0.000 0.968 340 E CB 0.465 30.117 29.700 -0.080 0.000 0.960 340 E HN 0.512 nan 8.360 nan 0.000 0.452 341 K N 4.534 124.878 120.400 -0.093 0.000 2.472 341 K HA 0.079 4.400 4.320 0.001 0.000 0.280 341 K C -2.319 174.167 176.600 -0.191 0.000 1.028 341 K CA -1.216 55.001 56.287 -0.117 0.000 1.045 341 K CB 0.384 32.847 32.500 -0.063 0.000 0.902 341 K HN 0.232 nan 8.250 nan 0.000 0.478 342 P HA 0.001 nan 4.420 nan 0.000 0.269 342 P C -0.322 176.831 177.300 -0.244 0.000 1.215 342 P CA -0.014 62.827 63.100 -0.432 0.000 0.780 342 P CB 0.662 31.759 31.700 -1.004 0.000 0.898 343 K N 1.764 122.059 120.400 -0.175 0.000 2.116 343 K HA 0.041 4.362 4.320 0.001 0.000 0.203 343 K C -1.381 175.199 176.600 -0.032 0.000 1.052 343 K CA 0.804 57.041 56.287 -0.084 0.000 0.952 343 K CB -1.403 31.056 32.500 -0.070 0.000 0.729 343 K HN 0.542 nan 8.250 nan 0.000 0.446 344 P HA 0.042 nan 4.420 nan 0.000 0.272 344 P C -0.665 176.747 177.300 0.188 0.000 1.240 344 P CA 0.110 63.255 63.100 0.075 0.000 0.791 344 P CB 0.571 32.334 31.700 0.105 0.000 0.978 345 R N 2.221 122.824 120.500 0.172 0.000 2.500 345 R HA 0.235 4.576 4.340 0.001 0.000 0.277 345 R C -1.849 174.562 176.300 0.185 0.000 1.026 345 R CA -1.703 54.516 56.100 0.197 0.000 1.058 345 R CB -0.492 29.876 30.300 0.113 0.000 1.078 345 R HN 0.319 nan 8.270 nan 0.000 0.509 346 P HA -0.259 nan 4.420 nan 0.000 0.216 346 P C 1.086 178.314 177.300 -0.119 0.000 1.154 346 P CA 1.449 64.390 63.100 -0.266 0.000 0.865 346 P CB 0.104 31.584 31.700 -0.367 0.000 0.789 347 E N -0.305 119.878 120.200 -0.029 0.000 2.268 347 E HA -0.202 4.148 4.350 0.001 0.000 0.195 347 E C 1.010 177.675 176.600 0.108 0.000 0.995 347 E CA 1.208 57.641 56.400 0.054 0.000 0.836 347 E CB -1.140 28.670 29.700 0.185 0.000 0.763 347 E HN 0.254 nan 8.360 nan 0.000 0.491 348 D N 1.192 121.646 120.400 0.090 0.000 2.178 348 D HA -0.057 4.584 4.640 0.001 0.000 0.201 348 D C 2.114 178.467 176.300 0.088 0.000 0.980 348 D CA 0.852 54.905 54.000 0.090 0.000 0.842 348 D CB -0.110 40.741 40.800 0.085 0.000 0.948 348 D HN 0.350 nan 8.370 nan 0.000 0.472 349 I N 0.012 120.630 120.570 0.081 0.000 2.480 349 I HA -0.134 4.036 4.170 0.001 0.000 0.251 349 I C 2.440 178.606 176.117 0.081 0.000 1.124 349 I CA 0.291 61.643 61.300 0.087 0.000 1.444 349 I CB 0.019 38.074 38.000 0.091 0.000 1.098 349 I HN -0.129 nan 8.210 nan 0.000 0.428 350 V N 1.603 121.553 119.914 0.060 0.000 2.594 350 V HA -0.198 3.922 4.120 0.001 0.000 0.253 350 V C 1.631 177.810 176.094 0.142 0.000 1.069 350 V CA 1.880 64.234 62.300 0.089 0.000 1.082 350 V CB -0.568 31.294 31.823 0.065 0.000 0.680 350 V HN 0.448 nan 8.190 nan 0.000 0.469 351 N N -0.546 118.241 118.700 0.145 0.000 2.434 351 N HA 0.038 4.778 4.740 0.001 0.000 0.196 351 N C 0.668 176.227 175.510 0.082 0.000 1.183 351 N CA 0.861 53.979 53.050 0.112 0.000 0.849 351 N CB -0.539 38.010 38.487 0.102 0.000 0.992 351 N HN 0.597 nan 8.380 nan 0.000 0.460 352 C N 1.059 120.412 119.300 0.088 0.000 4.454 352 C HA -0.207 4.254 4.460 0.001 0.000 0.298 352 C C 0.275 175.314 174.990 0.081 0.000 1.384 352 C CA -0.562 58.508 59.018 0.087 0.000 2.002 352 C CB -2.605 25.180 27.740 0.076 0.000 1.249 352 C HN 0.467 nan 8.230 nan 0.000 0.783 353 D N -0.164 120.278 120.400 0.071 0.000 2.339 353 D HA 0.361 5.002 4.640 0.001 0.000 0.256 353 D C 0.798 177.126 176.300 0.047 0.000 1.214 353 D CA -0.281 53.748 54.000 0.048 0.000 0.877 353 D CB 0.549 41.364 40.800 0.025 0.000 1.111 353 D HN 0.257 nan 8.370 nan 0.000 0.478 354 L N 5.133 126.400 121.223 0.074 0.000 2.027 354 L HA -0.050 4.290 4.340 0.001 0.000 0.206 354 L C 2.063 178.943 176.870 0.016 0.000 1.074 354 L CA 1.767 56.686 54.840 0.131 0.000 0.745 354 L CB -0.495 41.732 42.059 0.281 0.000 0.898 354 L HN 0.501 nan 8.230 nan 0.000 0.433 355 K N -1.141 119.046 120.400 -0.355 0.000 2.063 355 K HA -0.154 4.167 4.320 0.001 0.000 0.208 355 K C 2.063 178.560 176.600 -0.171 0.000 1.048 355 K CA 1.630 57.506 56.287 -0.686 0.000 0.928 355 K CB -0.102 31.651 32.500 -1.246 0.000 0.713 355 K HN 0.371 nan 8.250 nan 0.000 0.442 356 S N -0.016 115.618 115.700 -0.111 0.000 2.356 356 S HA -0.130 4.341 4.470 0.001 0.000 0.223 356 S C 1.877 176.478 174.600 0.001 0.000 1.032 356 S CA 1.842 60.022 58.200 -0.035 0.000 1.005 356 S CB -0.426 62.784 63.200 0.016 0.000 0.867 356 S HN 0.457 nan 8.310 nan 0.000 0.449 357 T N 3.041 117.618 114.554 0.038 0.000 2.708 357 T HA 0.034 4.385 4.350 0.001 0.000 0.266 357 T C 1.789 176.505 174.700 0.026 0.000 1.037 357 T CA 1.034 63.166 62.100 0.054 0.000 1.146 357 T CB -0.470 68.460 68.868 0.103 0.000 0.865 357 T HN 0.249 nan 8.240 nan 0.000 0.435 358 L N 0.448 121.731 121.223 0.099 0.000 2.083 358 L HA -0.043 4.298 4.340 0.001 0.000 0.209 358 L C 2.893 179.775 176.870 0.020 0.000 1.083 358 L CA 1.224 56.175 54.840 0.185 0.000 0.752 358 L CB -0.562 41.749 42.059 0.420 0.000 0.899 358 L HN 0.165 nan 8.230 nan 0.000 0.433 359 R N 0.223 120.599 120.500 -0.207 0.000 2.083 359 R HA -0.153 4.188 4.340 0.001 0.000 0.237 359 R C 2.251 178.351 176.300 -0.333 0.000 1.137 359 R CA 1.634 57.327 56.100 -0.679 0.000 0.951 359 R CB -0.196 29.809 30.300 -0.491 0.000 0.851 359 R HN 0.145 nan 8.270 nan 0.000 0.434 360 V N 1.420 121.230 119.914 -0.174 0.000 2.295 360 V HA -0.253 3.868 4.120 0.001 0.000 0.246 360 V C 2.393 178.441 176.094 -0.078 0.000 1.049 360 V CA 1.715 63.939 62.300 -0.127 0.000 1.024 360 V CB -0.369 31.428 31.823 -0.044 0.000 0.648 360 V HN 0.345 nan 8.190 nan 0.000 0.447 361 L N -1.499 119.688 121.223 -0.059 0.000 2.083 361 L HA -0.207 4.133 4.340 0.001 0.000 0.209 361 L C 2.481 179.394 176.870 0.072 0.000 1.083 361 L CA 1.862 56.700 54.840 -0.003 0.000 0.752 361 L CB -0.690 41.335 42.059 -0.057 0.000 0.899 361 L HN 0.378 nan 8.230 nan 0.000 0.433 362 Y N 1.372 121.629 120.300 -0.070 0.000 2.181 362 Y HA -0.237 4.314 4.550 0.001 0.000 0.288 362 Y C 2.487 178.363 175.900 -0.040 0.000 1.146 362 Y CA 1.576 59.658 58.100 -0.030 0.000 1.164 362 Y CB -0.182 38.227 38.460 -0.085 0.000 0.982 362 Y HN 0.230 nan 8.280 nan 0.000 0.515 363 N N 0.180 118.823 118.700 -0.096 0.000 2.244 363 N HA -0.138 4.603 4.740 0.001 0.000 0.183 363 N C 1.896 177.329 175.510 -0.128 0.000 1.016 363 N CA 1.393 54.354 53.050 -0.149 0.000 0.866 363 N CB -0.428 37.982 38.487 -0.128 0.000 0.980 363 N HN 0.410 nan 8.380 nan 0.000 0.430 364 L N -0.526 120.686 121.223 -0.018 0.000 2.056 364 L HA -0.120 4.221 4.340 0.001 0.000 0.207 364 L C 2.187 179.048 176.870 -0.015 0.000 1.078 364 L CA 0.918 55.854 54.840 0.159 0.000 0.749 364 L CB -0.523 41.710 42.059 0.289 0.000 0.901 364 L HN 0.037 nan 8.230 nan 0.000 0.433 365 F N 1.202 120.817 119.950 -0.559 0.000 2.095 365 F HA -0.251 4.277 4.527 0.001 0.000 0.298 365 F C 2.483 177.892 175.800 -0.651 0.000 1.104 365 F CA 2.116 59.446 58.000 -1.116 0.000 1.232 365 F CB -0.640 37.756 39.000 -1.008 0.000 0.987 365 F HN -0.052 nan 8.300 nan 0.000 0.475 366 T N 0.595 114.736 114.554 -0.688 0.000 2.635 366 T HA -0.306 4.045 4.350 0.001 0.000 0.267 366 T C 2.015 176.413 174.700 -0.503 0.000 1.040 366 T CA 2.135 63.859 62.100 -0.625 0.000 1.156 366 T CB -0.398 68.199 68.868 -0.450 0.000 0.863 366 T HN 0.293 nan 8.240 nan 0.000 0.430 367 K N -0.330 119.821 120.400 -0.414 0.000 2.062 367 K HA -0.044 4.276 4.320 0.001 0.000 0.205 367 K C 1.132 177.460 176.600 -0.454 0.000 1.051 367 K CA 1.221 57.225 56.287 -0.471 0.000 0.941 367 K CB -0.033 32.090 32.500 -0.628 0.000 0.719 367 K HN 0.393 nan 8.250 nan 0.000 0.440 368 Y N 0.648 120.819 120.300 -0.215 0.000 2.584 368 Y HA 0.200 4.751 4.550 0.001 0.000 0.254 368 Y C 1.393 177.278 175.900 -0.025 0.000 1.177 368 Y CA -0.426 57.632 58.100 -0.071 0.000 1.216 368 Y CB 0.420 38.915 38.460 0.058 0.000 1.172 368 Y HN 0.081 nan 8.280 nan 0.000 0.529 369 R N -0.281 120.099 120.500 -0.199 0.000 2.200 369 R HA -0.156 4.185 4.340 0.001 0.000 0.234 369 R C 0.432 176.747 176.300 0.024 0.000 1.127 369 R CA 2.051 58.013 56.100 -0.229 0.000 0.989 369 R CB -0.686 29.131 30.300 -0.805 0.000 0.869 369 R HN 0.336 nan 8.270 nan 0.000 0.459 370 N N 0.392 119.102 118.700 0.017 0.000 2.336 370 N HA 0.089 4.830 4.740 0.001 0.000 0.189 370 N C -0.714 174.866 175.510 0.117 0.000 1.113 370 N CA -0.245 52.837 53.050 0.052 0.000 0.858 370 N CB 0.805 39.292 38.487 -0.000 0.000 0.970 370 N HN -0.084 nan 8.380 nan 0.000 0.471 371 V N 2.362 122.393 119.914 0.196 0.000 2.529 371 V HA -0.027 4.093 4.120 0.001 0.000 0.292 371 V C 0.795 177.041 176.094 0.254 0.000 1.028 371 V CA 0.131 62.560 62.300 0.215 0.000 1.074 371 V CB 0.491 32.439 31.823 0.209 0.000 0.958 371 V HN 0.212 nan 8.190 nan 0.000 0.481 372 E N 0.000 120.298 120.200 0.163 0.000 2.725 372 E HA 0.000 4.351 4.350 0.001 0.000 0.291 372 E CA 0.000 56.466 56.400 0.110 0.000 0.976 372 E CB 0.000 29.740 29.700 0.066 0.000 0.812 372 E HN 0.000 nan 8.360 nan 0.000 0.440