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 2vzd_1_B DATA FIRST_RESID 247 DATA SEQUENCE RDAFDTLFDH APDKLNVVKK TLITFVNKHL NKLNLEVTEL ETQFADGVYL DATA SEQUENCE VLLMGLLEGY FVPLHSFFLT PDSFEQKVLN VSFAFELMQD GGLEKPKPRP DATA SEQUENCE EDIVNCDLKS TLRVLYNLFT KYRNVE 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 247 R HA 0.000 nan 4.340 nan 0.000 0.208 247 R C 0.000 176.317 176.300 0.028 0.000 0.893 247 R CA 0.000 56.113 56.100 0.022 0.000 0.921 247 R CB 0.000 30.314 30.300 0.024 0.000 0.687 248 D N 0.545 120.968 120.400 0.039 0.000 2.758 248 D HA 0.448 5.086 4.640 -0.003 0.000 0.279 248 D C 0.562 176.866 176.300 0.007 0.000 1.111 248 D CA -0.426 53.598 54.000 0.039 0.000 1.109 248 D CB 0.390 41.242 40.800 0.087 0.000 1.428 248 D HN 0.376 nan 8.370 nan 0.000 0.586 249 A N -0.862 121.913 122.820 -0.076 0.000 2.019 249 A HA -0.024 4.294 4.320 -0.003 0.000 0.219 249 A C 1.729 179.157 177.584 -0.261 0.000 1.164 249 A CA 0.973 52.881 52.037 -0.215 0.000 0.644 249 A CB -1.058 17.716 19.000 -0.377 0.000 0.805 249 A HN 0.451 nan 8.150 nan 0.000 0.449 250 F N 0.426 120.361 119.950 -0.026 0.000 2.367 250 F HA -0.054 4.471 4.527 -0.003 0.000 0.298 250 F C 1.995 177.830 175.800 0.059 0.000 1.094 250 F CA 1.066 59.085 58.000 0.031 0.000 1.409 250 F CB -0.137 38.850 39.000 -0.021 0.000 1.064 250 F HN 0.221 nan 8.300 nan 0.000 0.528 251 D N -0.362 120.118 120.400 0.133 0.000 2.117 251 D HA -0.122 4.516 4.640 -0.003 0.000 0.198 251 D C 2.158 178.469 176.300 0.019 0.000 0.982 251 D CA 1.886 55.914 54.000 0.047 0.000 0.828 251 D CB -0.613 40.193 40.800 0.011 0.000 0.967 251 D HN 0.218 nan 8.370 nan 0.000 0.464 252 T N 1.843 116.405 114.554 0.013 0.000 2.788 252 T HA -0.091 4.257 4.350 -0.003 0.000 0.268 252 T C 2.133 176.834 174.700 0.000 0.000 1.044 252 T CA 0.305 62.409 62.100 0.008 0.000 1.139 252 T CB -0.265 68.638 68.868 0.059 0.000 0.867 252 T HN 0.105 nan 8.240 nan 0.000 0.454 253 L N -0.272 120.971 121.223 0.034 0.000 1.976 253 L HA -0.065 4.273 4.340 -0.003 0.000 0.209 253 L C 2.215 179.110 176.870 0.041 0.000 1.071 253 L CA 1.720 56.578 54.840 0.030 0.000 0.746 253 L CB -0.326 41.766 42.059 0.056 0.000 0.890 253 L HN 0.222 nan 8.230 nan 0.000 0.432 254 F N 0.005 119.930 119.950 -0.043 0.000 2.234 254 F HA -0.238 4.287 4.527 -0.004 0.000 0.299 254 F C 2.221 177.959 175.800 -0.102 0.000 1.087 254 F CA 1.181 59.155 58.000 -0.044 0.000 1.340 254 F CB -0.128 38.862 39.000 -0.017 0.000 1.031 254 F HN 0.229 nan 8.300 nan 0.000 0.500 255 D N -1.662 118.705 120.400 -0.055 0.000 2.149 255 D HA -0.083 4.555 4.640 -0.003 0.000 0.206 255 D C 1.901 178.049 176.300 -0.253 0.000 0.967 255 D CA 1.352 55.175 54.000 -0.295 0.000 0.848 255 D CB -0.247 40.118 40.800 -0.724 0.000 0.998 255 D HN 0.302 nan 8.370 nan 0.000 0.474 256 H N -1.100 117.986 119.070 0.026 0.000 3.017 256 H HA 0.528 5.082 4.556 -0.003 0.000 0.255 256 H C 0.251 175.568 175.328 -0.019 0.000 0.990 256 H CA 0.304 56.353 56.048 0.001 0.000 1.205 256 H CB 0.922 30.683 29.762 -0.002 0.000 1.460 256 H HN 0.010 nan 8.280 nan 0.000 0.478 257 A N 2.164 125.016 122.820 0.052 0.000 3.176 257 A HA 0.297 4.615 4.320 -0.003 0.000 0.265 257 A C -1.862 175.679 177.584 -0.071 0.000 0.936 257 A CA -0.876 51.157 52.037 -0.006 0.000 1.033 257 A CB 0.473 19.465 19.000 -0.013 0.000 1.158 257 A HN -0.017 nan 8.150 nan 0.000 0.485 258 P HA -0.082 nan 4.420 nan 0.000 0.230 258 P C 0.151 177.360 177.300 -0.152 0.000 1.158 258 P CA 0.940 63.934 63.100 -0.178 0.000 0.769 258 P CB 0.312 31.923 31.700 -0.148 0.000 0.807 259 D N -0.006 120.338 120.400 -0.093 0.000 2.348 259 D HA -0.055 4.583 4.640 -0.003 0.000 0.216 259 D C 1.541 177.796 176.300 -0.075 0.000 0.970 259 D CA 0.803 54.759 54.000 -0.073 0.000 0.889 259 D CB -0.080 40.692 40.800 -0.046 0.000 0.912 259 D HN 0.143 nan 8.370 nan 0.000 0.524 260 K N 0.217 120.564 120.400 -0.088 0.000 2.404 260 K HA 0.073 4.391 4.320 -0.003 0.000 0.194 260 K C 1.595 178.138 176.600 -0.096 0.000 1.023 260 K CA -0.205 56.033 56.287 -0.081 0.000 1.094 260 K CB 0.361 32.813 32.500 -0.079 0.000 0.841 260 K HN 0.127 nan 8.250 nan 0.000 0.523 261 L N 1.948 123.090 121.223 -0.134 0.000 2.083 261 L HA -0.115 4.223 4.340 -0.003 0.000 0.209 261 L C 1.420 178.244 176.870 -0.077 0.000 1.083 261 L CA 1.694 56.443 54.840 -0.152 0.000 0.752 261 L CB -0.603 41.282 42.059 -0.291 0.000 0.899 261 L HN 0.104 nan 8.230 nan 0.000 0.433 262 N N -0.990 117.672 118.700 -0.064 0.000 2.142 262 N HA -0.146 4.592 4.740 -0.003 0.000 0.186 262 N C 1.907 177.407 175.510 -0.017 0.000 1.023 262 N CA 1.480 54.511 53.050 -0.031 0.000 0.852 262 N CB -0.485 37.986 38.487 -0.027 0.000 0.998 262 N HN 0.307 nan 8.380 nan 0.000 0.424 263 V N 0.427 120.325 119.914 -0.027 0.000 2.667 263 V HA -0.077 4.041 4.120 -0.003 0.000 0.252 263 V C 2.048 178.124 176.094 -0.031 0.000 1.065 263 V CA 0.861 63.147 62.300 -0.023 0.000 1.083 263 V CB -0.130 31.677 31.823 -0.028 0.000 0.692 263 V HN -0.001 nan 8.190 nan 0.000 0.468 264 V N 0.114 120.006 119.914 -0.037 0.000 2.295 264 V HA -0.251 3.867 4.120 -0.003 0.000 0.246 264 V C 2.522 178.618 176.094 0.003 0.000 1.049 264 V CA 2.459 64.740 62.300 -0.032 0.000 1.024 264 V CB -0.640 31.180 31.823 -0.004 0.000 0.648 264 V HN 0.524 nan 8.190 nan 0.000 0.447 265 K N -0.271 120.144 120.400 0.025 0.000 2.057 265 K HA -0.142 4.176 4.320 -0.003 0.000 0.206 265 K C 2.272 178.908 176.600 0.060 0.000 1.050 265 K CA 1.176 57.496 56.287 0.055 0.000 0.935 265 K CB -0.183 32.351 32.500 0.057 0.000 0.715 265 K HN 0.381 nan 8.250 nan 0.000 0.439 266 K N 0.188 120.612 120.400 0.040 0.000 2.097 266 K HA -0.067 4.251 4.320 -0.003 0.000 0.205 266 K C 2.134 178.768 176.600 0.058 0.000 1.050 266 K CA 1.376 57.693 56.287 0.050 0.000 0.938 266 K CB -0.114 32.406 32.500 0.034 0.000 0.718 266 K HN 0.125 nan 8.250 nan 0.000 0.442 267 T N 1.969 116.535 114.554 0.020 0.000 2.746 267 T HA -0.118 4.230 4.350 -0.003 0.000 0.267 267 T C 1.762 176.490 174.700 0.046 0.000 1.039 267 T CA 0.927 63.028 62.100 0.002 0.000 1.142 267 T CB -0.095 68.701 68.868 -0.120 0.000 0.866 267 T HN -0.012 nan 8.240 nan 0.000 0.444 268 L N 0.430 121.676 121.223 0.037 0.000 2.093 268 L HA 0.136 4.474 4.340 -0.003 0.000 0.208 268 L C 2.230 179.263 176.870 0.271 0.000 1.085 268 L CA 1.202 56.139 54.840 0.161 0.000 0.755 268 L CB -0.745 41.381 42.059 0.111 0.000 0.904 268 L HN 0.290 nan 8.230 nan 0.000 0.435 269 I N -1.293 119.394 120.570 0.195 0.000 2.226 269 I HA -0.313 3.855 4.170 -0.003 0.000 0.245 269 I C 2.203 178.423 176.117 0.173 0.000 1.100 269 I CA 1.450 62.867 61.300 0.194 0.000 1.374 269 I CB -0.501 37.584 38.000 0.142 0.000 1.057 269 I HN 0.230 nan 8.210 nan 0.000 0.413 270 T N 0.875 115.529 114.554 0.166 0.000 2.788 270 T HA -0.217 4.131 4.350 -0.003 0.000 0.268 270 T C 1.652 176.472 174.700 0.199 0.000 1.044 270 T CA 1.528 63.718 62.100 0.150 0.000 1.139 270 T CB -0.412 68.542 68.868 0.143 0.000 0.867 270 T HN 0.325 nan 8.240 nan 0.000 0.454 271 F N 2.694 122.750 119.950 0.177 0.000 2.113 271 F HA -0.114 4.412 4.527 -0.003 0.000 0.297 271 F C 2.326 178.269 175.800 0.238 0.000 1.103 271 F CA 1.165 59.316 58.000 0.250 0.000 1.248 271 F CB -0.701 38.572 39.000 0.454 0.000 0.999 271 F HN 0.053 nan 8.300 nan 0.000 0.475 272 V N -0.564 119.351 119.914 0.002 0.000 2.427 272 V HA -0.205 3.913 4.120 -0.003 0.000 0.248 272 V C 2.175 178.225 176.094 -0.073 0.000 1.051 272 V CA 2.149 64.407 62.300 -0.071 0.000 1.048 272 V CB -1.173 30.820 31.823 0.285 0.000 0.666 272 V HN 0.338 nan 8.190 nan 0.000 0.456 273 N N 1.233 119.915 118.700 -0.030 0.000 2.058 273 N HA -0.176 4.562 4.740 -0.003 0.000 0.191 273 N C 1.828 177.253 175.510 -0.142 0.000 1.037 273 N CA 2.159 55.166 53.050 -0.071 0.000 0.848 273 N CB -0.598 37.874 38.487 -0.025 0.000 1.021 273 N HN 0.655 nan 8.380 nan 0.000 0.422 274 K N 0.240 120.529 120.400 -0.185 0.000 2.117 274 K HA -0.253 4.065 4.320 -0.003 0.000 0.215 274 K C 1.580 177.915 176.600 -0.443 0.000 1.053 274 K CA 1.706 57.795 56.287 -0.330 0.000 0.935 274 K CB -0.092 32.141 32.500 -0.444 0.000 0.719 274 K HN 0.448 nan 8.250 nan 0.000 0.460 275 H N -0.589 118.344 119.070 -0.229 0.000 2.418 275 H HA 0.034 4.588 4.556 -0.004 0.000 0.300 275 H C 2.280 177.474 175.328 -0.223 0.000 1.041 275 H CA 1.006 56.906 56.048 -0.246 0.000 1.364 275 H CB -0.045 29.511 29.762 -0.344 0.000 1.439 275 H HN 0.180 nan 8.280 nan 0.000 0.540 276 L N 1.084 122.234 121.223 -0.122 0.000 2.201 276 L HA -0.144 4.194 4.340 -0.003 0.000 0.212 276 L C 1.890 178.660 176.870 -0.167 0.000 1.105 276 L CA 0.553 55.278 54.840 -0.193 0.000 0.775 276 L CB -0.252 41.633 42.059 -0.291 0.000 0.913 276 L HN 0.166 nan 8.230 nan 0.000 0.440 277 N N 0.455 119.075 118.700 -0.134 0.000 2.289 277 N HA -0.159 4.579 4.740 -0.003 0.000 0.184 277 N C 1.595 177.059 175.510 -0.077 0.000 1.016 277 N CA 0.990 53.980 53.050 -0.099 0.000 0.872 277 N CB -0.113 38.323 38.487 -0.086 0.000 0.973 277 N HN 0.326 nan 8.380 nan 0.000 0.433 278 K N -0.243 120.107 120.400 -0.083 0.000 2.280 278 K HA -0.052 4.266 4.320 -0.003 0.000 0.202 278 K C 0.800 177.382 176.600 -0.030 0.000 1.047 278 K CA 0.577 56.831 56.287 -0.055 0.000 0.942 278 K CB 0.066 32.528 32.500 -0.064 0.000 0.739 278 K HN 0.055 nan 8.250 nan 0.000 0.457 279 L N 0.937 122.129 121.223 -0.052 0.000 2.818 279 L HA 0.171 4.509 4.340 -0.003 0.000 0.243 279 L C -0.525 176.335 176.870 -0.016 0.000 1.185 279 L CA 0.296 55.127 54.840 -0.015 0.000 0.988 279 L CB -0.191 41.842 42.059 -0.043 0.000 1.292 279 L HN 0.145 nan 8.230 nan 0.000 0.519 280 N N 0.037 118.718 118.700 -0.032 0.000 2.725 280 N HA -0.221 4.517 4.740 -0.003 0.000 0.249 280 N C -0.473 175.009 175.510 -0.047 0.000 1.103 280 N CA 0.968 54.001 53.050 -0.029 0.000 0.707 280 N CB -1.416 37.070 38.487 -0.003 0.000 1.043 280 N HN 0.317 nan 8.380 nan 0.000 0.553 281 L N -0.217 120.943 121.223 -0.104 0.000 2.322 281 L HA 0.600 4.938 4.340 -0.003 0.000 0.269 281 L C 0.380 177.132 176.870 -0.196 0.000 1.012 281 L CA -0.552 54.186 54.840 -0.171 0.000 0.815 281 L CB 2.175 44.028 42.059 -0.344 0.000 1.295 281 L HN 0.014 nan 8.230 nan 0.000 0.438 282 E N 0.301 120.391 120.200 -0.182 0.000 2.352 282 E HA 0.438 4.786 4.350 -0.003 0.000 0.280 282 E C -1.930 174.631 176.600 -0.064 0.000 0.930 282 E CA -0.569 55.762 56.400 -0.115 0.000 0.765 282 E CB 2.952 32.626 29.700 -0.044 0.000 1.219 282 E HN 0.239 nan 8.360 nan 0.000 0.434 283 V N 3.018 122.906 119.914 -0.043 0.000 2.394 283 V HA 0.221 4.339 4.120 -0.003 0.000 0.282 283 V C 1.060 177.188 176.094 0.057 0.000 1.031 283 V CA 0.096 62.411 62.300 0.025 0.000 0.881 283 V CB 1.375 33.223 31.823 0.043 0.000 0.982 283 V HN 0.955 nan 8.190 nan 0.000 0.451 284 T N -0.131 114.460 114.554 0.061 0.000 2.990 284 T HA 0.200 4.548 4.350 -0.003 0.000 0.249 284 T C 0.318 175.063 174.700 0.074 0.000 1.039 284 T CA 0.102 62.237 62.100 0.060 0.000 1.036 284 T CB 0.305 69.199 68.868 0.043 0.000 0.994 284 T HN 0.687 nan 8.240 nan 0.000 0.489 285 E N 1.070 121.324 120.200 0.089 0.000 2.321 285 E HA 0.277 4.625 4.350 -0.003 0.000 0.278 285 E C -0.310 176.385 176.600 0.157 0.000 0.902 285 E CA -0.690 55.774 56.400 0.107 0.000 0.758 285 E CB 1.316 31.062 29.700 0.078 0.000 1.213 285 E HN 0.229 nan 8.360 nan 0.000 0.426 286 L N 1.666 123.005 121.223 0.193 0.000 2.492 286 L HA 0.028 4.366 4.340 -0.003 0.000 0.223 286 L C 1.652 178.654 176.870 0.219 0.000 1.132 286 L CA 0.403 55.410 54.840 0.277 0.000 0.850 286 L CB -0.183 42.011 42.059 0.225 0.000 0.966 286 L HN 0.485 nan 8.230 nan 0.000 0.454 287 E N 0.363 120.652 120.200 0.148 0.000 2.085 287 E HA -0.195 4.153 4.350 -0.003 0.000 0.194 287 E C 2.042 178.707 176.600 0.109 0.000 0.994 287 E CA 2.198 58.667 56.400 0.115 0.000 0.801 287 E CB -0.083 29.670 29.700 0.088 0.000 0.743 287 E HN 0.534 nan 8.360 nan 0.000 0.453 288 T N -4.323 110.291 114.554 0.099 0.000 2.969 288 T HA 0.133 4.481 4.350 -0.003 0.000 0.258 288 T C 1.434 176.155 174.700 0.036 0.000 0.962 288 T CA -0.345 61.794 62.100 0.065 0.000 0.903 288 T CB 0.040 68.928 68.868 0.034 0.000 1.177 288 T HN -0.068 nan 8.240 nan 0.000 0.511 289 Q N -0.202 119.616 119.800 0.030 0.000 2.472 289 Q HA 0.255 4.593 4.340 -0.003 0.000 0.208 289 Q C 0.351 176.174 176.000 -0.295 0.000 0.958 289 Q CA 0.739 56.464 55.803 -0.130 0.000 0.932 289 Q CB -0.152 28.517 28.738 -0.115 0.000 1.007 289 Q HN 0.572 nan 8.270 nan 0.000 0.508 290 F N -1.339 118.637 119.950 0.044 0.000 2.678 290 F HA 0.281 4.806 4.527 -0.004 0.000 0.305 290 F C 1.757 177.563 175.800 0.009 0.000 1.090 290 F CA -0.046 57.985 58.000 0.052 0.000 1.272 290 F CB 0.253 39.311 39.000 0.097 0.000 1.060 290 F HN -0.006 nan 8.300 nan 0.000 0.576 291 A N 0.588 123.476 122.820 0.113 0.000 1.930 291 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 291 A C 1.826 179.416 177.584 0.009 0.000 1.175 291 A CA 2.031 54.106 52.037 0.062 0.000 0.627 291 A CB -0.689 18.339 19.000 0.047 0.000 0.815 291 A HN 0.395 nan 8.150 nan 0.000 0.443 292 D N -2.066 118.317 120.400 -0.028 0.000 2.363 292 D HA 0.246 4.883 4.640 -0.003 0.000 0.226 292 D C 1.241 177.544 176.300 0.004 0.000 1.020 292 D CA 1.038 55.015 54.000 -0.037 0.000 0.892 292 D CB -0.613 40.148 40.800 -0.065 0.000 0.900 292 D HN 0.764 nan 8.370 nan 0.000 0.531 293 G N -0.409 108.412 108.800 0.035 0.000 2.212 293 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.266 293 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.266 293 G C 1.171 176.155 174.900 0.142 0.000 0.978 293 G CA 0.500 45.650 45.100 0.084 0.000 0.632 293 G HN 0.355 nan 8.290 nan 0.000 0.537 294 V N 0.208 120.196 119.914 0.122 0.000 2.270 294 V HA -0.158 3.960 4.120 -0.003 0.000 0.245 294 V C 2.340 178.583 176.094 0.249 0.000 1.043 294 V CA 2.359 64.788 62.300 0.214 0.000 1.014 294 V CB -0.739 31.166 31.823 0.135 0.000 0.645 294 V HN 0.420 nan 8.190 nan 0.000 0.447 295 Y N -0.110 120.210 120.300 0.032 0.000 2.274 295 Y HA -0.079 4.469 4.550 -0.004 0.000 0.290 295 Y C 2.294 178.273 175.900 0.131 0.000 1.145 295 Y CA 0.496 58.588 58.100 -0.012 0.000 1.203 295 Y CB -0.911 37.379 38.460 -0.284 0.000 0.984 295 Y HN 0.185 nan 8.280 nan 0.000 0.533 296 L N -1.499 119.958 121.223 0.390 0.000 2.027 296 L HA -0.193 4.145 4.340 -0.003 0.000 0.206 296 L C 2.374 179.292 176.870 0.080 0.000 1.074 296 L CA 0.804 55.815 54.840 0.284 0.000 0.745 296 L CB -0.740 41.475 42.059 0.261 0.000 0.898 296 L HN -0.012 nan 8.230 nan 0.000 0.433 297 V N 0.177 120.101 119.914 0.016 0.000 2.295 297 V HA -0.306 3.812 4.120 -0.003 0.000 0.246 297 V C 2.388 178.353 176.094 -0.216 0.000 1.049 297 V CA 1.729 63.932 62.300 -0.162 0.000 1.024 297 V CB -0.363 31.235 31.823 -0.376 0.000 0.648 297 V HN 0.336 nan 8.190 nan 0.000 0.447 298 L N -0.940 120.197 121.223 -0.143 0.000 2.046 298 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 298 L C 2.462 179.227 176.870 -0.175 0.000 1.077 298 L CA 1.279 56.042 54.840 -0.128 0.000 0.747 298 L CB -0.622 41.431 42.059 -0.009 0.000 0.896 298 L HN 0.335 nan 8.230 nan 0.000 0.432 299 L N -0.760 120.393 121.223 -0.116 0.000 2.042 299 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 299 L C 2.523 179.200 176.870 -0.322 0.000 1.076 299 L CA 1.769 56.497 54.840 -0.187 0.000 0.749 299 L CB -0.365 41.661 42.059 -0.054 0.000 0.893 299 L HN 0.167 nan 8.230 nan 0.000 0.432 300 M N -0.613 118.826 119.600 -0.269 0.000 2.117 300 M HA -0.085 4.393 4.480 -0.003 0.000 0.262 300 M C 2.296 178.319 176.300 -0.462 0.000 1.065 300 M CA 1.644 56.740 55.300 -0.340 0.000 1.114 300 M CB -2.199 30.266 32.600 -0.225 0.000 1.361 300 M HN 0.398 nan 8.290 nan 0.000 0.408 301 G N 0.004 108.558 108.800 -0.412 0.000 2.421 301 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.216 301 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.216 301 G C 1.680 176.156 174.900 -0.707 0.000 1.171 301 G CA 0.609 45.339 45.100 -0.617 0.000 0.775 301 G HN 0.427 nan 8.290 nan 0.000 0.543 302 L N -0.135 120.775 121.223 -0.522 0.000 2.079 302 L HA -0.013 4.325 4.340 -0.003 0.000 0.210 302 L C 2.814 179.385 176.870 -0.498 0.000 1.081 302 L CA 0.591 55.152 54.840 -0.465 0.000 0.752 302 L CB -0.266 41.577 42.059 -0.360 0.000 0.896 302 L HN 0.188 nan 8.230 nan 0.000 0.433 303 L N -1.227 119.610 121.223 -0.642 0.000 2.209 303 L HA -0.058 4.279 4.340 -0.003 0.000 0.207 303 L C 2.243 178.797 176.870 -0.527 0.000 1.094 303 L CA 0.612 54.996 54.840 -0.761 0.000 0.790 303 L CB -0.214 41.080 42.059 -1.276 0.000 0.932 303 L HN 0.190 nan 8.230 nan 0.000 0.447 304 E N 0.072 119.936 120.200 -0.560 0.000 2.472 304 E HA 0.113 4.461 4.350 -0.003 0.000 0.196 304 E C 0.938 177.286 176.600 -0.421 0.000 1.033 304 E CA 0.646 56.803 56.400 -0.405 0.000 0.886 304 E CB 0.734 30.191 29.700 -0.405 0.000 0.944 304 E HN 0.391 nan 8.360 nan 0.000 0.492 305 G N 1.502 109.993 108.800 -0.516 0.000 2.356 305 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.233 305 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.233 305 G C -0.345 174.477 174.900 -0.130 0.000 1.105 305 G CA 0.226 45.171 45.100 -0.258 0.000 0.861 305 G HN 0.258 nan 8.290 nan 0.000 0.493 306 Y N -3.447 116.798 120.300 -0.093 0.000 2.702 306 Y HA 0.717 5.265 4.550 -0.003 0.000 0.336 306 Y C -0.724 175.107 175.900 -0.114 0.000 1.203 306 Y CA -2.510 55.583 58.100 -0.012 0.000 1.072 306 Y CB 0.718 39.203 38.460 0.042 0.000 1.327 306 Y HN 0.054 nan 8.280 nan 0.000 0.456 307 F N 1.649 121.753 119.950 0.257 0.000 2.408 307 F HA 0.569 5.095 4.527 -0.003 0.000 0.344 307 F C -0.057 175.864 175.800 0.203 0.000 1.112 307 F CA -1.020 57.083 58.000 0.172 0.000 1.096 307 F CB 1.651 40.715 39.000 0.106 0.000 1.129 307 F HN 0.266 nan 8.300 nan 0.000 0.486 308 V N 5.700 125.800 119.914 0.310 0.000 2.432 308 V HA 0.213 4.331 4.120 -0.003 0.000 0.271 308 V C -1.795 174.451 176.094 0.254 0.000 1.046 308 V CA -1.770 60.671 62.300 0.234 0.000 0.945 308 V CB 0.547 32.425 31.823 0.092 0.000 0.992 308 V HN 0.529 nan 8.190 nan 0.000 0.471 309 P HA 0.083 nan 4.420 nan 0.000 0.266 309 P C 1.057 178.283 177.300 -0.123 0.000 1.195 309 P CA -0.035 62.999 63.100 -0.110 0.000 0.768 309 P CB 1.031 32.450 31.700 -0.468 0.000 0.838 310 L N 2.047 123.186 121.223 -0.141 0.000 2.127 310 L HA -0.227 4.111 4.340 -0.003 0.000 0.211 310 L C 2.385 179.035 176.870 -0.366 0.000 1.089 310 L CA 1.819 56.499 54.840 -0.268 0.000 0.757 310 L CB -0.839 41.111 42.059 -0.181 0.000 0.899 310 L HN 0.628 nan 8.230 nan 0.000 0.434 311 H N -3.825 115.142 119.070 -0.173 0.000 2.546 311 H HA -0.032 4.522 4.556 -0.003 0.000 0.277 311 H C 2.102 177.251 175.328 -0.298 0.000 1.004 311 H CA 0.967 56.881 56.048 -0.225 0.000 1.231 311 H CB -0.205 29.473 29.762 -0.141 0.000 1.382 311 H HN 0.011 nan 8.280 nan 0.000 0.580 312 S N -0.728 114.730 115.700 -0.403 0.000 2.548 312 S HA 0.259 4.727 4.470 -0.003 0.000 0.215 312 S C -0.140 174.095 174.600 -0.608 0.000 0.976 312 S CA -0.093 57.821 58.200 -0.477 0.000 0.908 312 S CB -0.249 62.615 63.200 -0.559 0.000 0.781 312 S HN 0.531 nan 8.310 nan 0.000 0.519 313 F N -1.959 117.594 119.950 -0.661 0.000 3.016 313 F HA 0.659 5.184 4.527 -0.003 0.000 0.324 313 F C -1.925 173.500 175.800 -0.626 0.000 1.196 313 F CA -1.762 55.900 58.000 -0.562 0.000 0.929 313 F CB 0.794 39.673 39.000 -0.203 0.000 1.440 313 F HN -0.210 nan 8.300 nan 0.000 0.505 314 F N 2.436 122.241 119.950 -0.241 0.000 2.382 314 F HA 0.428 4.953 4.527 -0.004 0.000 0.361 314 F C 0.617 176.205 175.800 -0.353 0.000 1.109 314 F CA -0.676 57.131 58.000 -0.322 0.000 1.031 314 F CB 1.608 40.534 39.000 -0.124 0.000 1.234 314 F HN 0.500 nan 8.300 nan 0.000 0.445 315 L N 2.458 123.410 121.223 -0.452 0.000 2.141 315 L HA -0.027 4.311 4.340 -0.003 0.000 0.209 315 L C 1.350 178.213 176.870 -0.012 0.000 1.094 315 L CA 1.782 56.496 54.840 -0.210 0.000 0.763 315 L CB -0.355 41.566 42.059 -0.231 0.000 0.908 315 L HN 0.638 nan 8.230 nan 0.000 0.437 316 T N -1.824 112.725 114.554 -0.010 0.000 3.241 316 T HA 0.515 4.863 4.350 -0.003 0.000 0.387 316 T C -2.558 172.147 174.700 0.007 0.000 1.451 316 T CA -1.803 60.298 62.100 0.003 0.000 1.363 316 T CB 0.438 69.302 68.868 -0.008 0.000 1.074 316 T HN -0.048 nan 8.240 nan 0.000 0.598 317 P HA 0.243 nan 4.420 nan 0.000 0.271 317 P C 0.147 177.392 177.300 -0.092 0.000 1.220 317 P CA -0.133 62.925 63.100 -0.069 0.000 0.768 317 P CB 0.676 32.345 31.700 -0.052 0.000 0.848 318 D N 0.133 120.449 120.400 -0.140 0.000 2.395 318 D HA 0.072 4.710 4.640 -0.003 0.000 0.213 318 D C -0.149 176.097 176.300 -0.090 0.000 1.110 318 D CA -0.229 53.713 54.000 -0.096 0.000 0.835 318 D CB -0.058 40.692 40.800 -0.083 0.000 0.965 318 D HN 0.274 nan 8.370 nan 0.000 0.505 319 S N -1.900 113.732 115.700 -0.113 0.000 2.615 319 S HA 0.344 4.812 4.470 -0.003 0.000 0.269 319 S C 0.200 174.788 174.600 -0.021 0.000 1.161 319 S CA -0.920 57.248 58.200 -0.054 0.000 0.817 319 S CB 0.354 63.510 63.200 -0.074 0.000 1.131 319 S HN -0.112 nan 8.310 nan 0.000 0.467 320 F N 1.843 121.741 119.950 -0.086 0.000 2.091 320 F HA -0.045 4.480 4.527 -0.004 0.000 0.299 320 F C 2.067 177.820 175.800 -0.077 0.000 1.103 320 F CA 2.419 60.379 58.000 -0.067 0.000 1.228 320 F CB -0.481 38.490 39.000 -0.048 0.000 0.984 320 F HN 0.801 nan 8.300 nan 0.000 0.477 321 E N 0.086 120.247 120.200 -0.065 0.000 2.077 321 E HA -0.241 4.106 4.350 -0.003 0.000 0.193 321 E C 2.226 178.677 176.600 -0.248 0.000 0.989 321 E CA 1.762 58.067 56.400 -0.159 0.000 0.800 321 E CB -0.343 29.329 29.700 -0.048 0.000 0.746 321 E HN 0.588 nan 8.360 nan 0.000 0.452 322 Q N 0.153 119.749 119.800 -0.339 0.000 2.123 322 Q HA -0.096 4.242 4.340 -0.003 0.000 0.199 322 Q C 1.941 177.831 176.000 -0.184 0.000 0.966 322 Q CA 1.013 56.508 55.803 -0.512 0.000 0.845 322 Q CB -0.021 28.146 28.738 -0.952 0.000 0.907 322 Q HN 0.184 nan 8.270 nan 0.000 0.439 323 K N 0.010 120.289 120.400 -0.202 0.000 2.057 323 K HA -0.092 4.226 4.320 -0.003 0.000 0.206 323 K C 2.063 178.545 176.600 -0.197 0.000 1.050 323 K CA 1.166 57.363 56.287 -0.150 0.000 0.935 323 K CB 0.008 32.409 32.500 -0.166 0.000 0.715 323 K HN -0.003 nan 8.250 nan 0.000 0.439 324 V N 1.775 121.477 119.914 -0.354 0.000 2.358 324 V HA -0.211 3.907 4.120 -0.003 0.000 0.246 324 V C 2.174 178.173 176.094 -0.158 0.000 1.047 324 V CA 1.479 63.573 62.300 -0.343 0.000 1.035 324 V CB -0.409 31.117 31.823 -0.495 0.000 0.658 324 V HN 0.259 nan 8.190 nan 0.000 0.452 325 L N 0.159 121.349 121.223 -0.055 0.000 2.083 325 L HA -0.177 4.161 4.340 -0.003 0.000 0.209 325 L C 2.490 179.453 176.870 0.155 0.000 1.083 325 L CA 1.433 56.327 54.840 0.090 0.000 0.752 325 L CB -0.680 41.519 42.059 0.233 0.000 0.899 325 L HN 0.373 nan 8.230 nan 0.000 0.433 326 N N -0.169 118.637 118.700 0.178 0.000 2.069 326 N HA -0.165 4.573 4.740 -0.003 0.000 0.191 326 N C 1.856 177.423 175.510 0.095 0.000 1.031 326 N CA 1.853 55.036 53.050 0.222 0.000 0.852 326 N CB -0.540 38.090 38.487 0.240 0.000 1.018 326 N HN 0.358 nan 8.380 nan 0.000 0.423 327 V N -2.122 117.746 119.914 -0.077 0.000 2.548 327 V HA -0.023 4.095 4.120 -0.003 0.000 0.249 327 V C 2.283 178.089 176.094 -0.481 0.000 1.055 327 V CA 1.893 64.002 62.300 -0.318 0.000 1.065 327 V CB -0.764 30.778 31.823 -0.468 0.000 0.681 327 V HN 0.174 nan 8.190 nan 0.000 0.462 328 S N -0.166 115.392 115.700 -0.237 0.000 2.402 328 S HA -0.119 4.349 4.470 -0.003 0.000 0.229 328 S C 1.708 176.365 174.600 0.094 0.000 1.021 328 S CA 1.606 59.750 58.200 -0.093 0.000 0.974 328 S CB -0.582 62.617 63.200 -0.002 0.000 0.800 328 S HN 0.731 nan 8.310 nan 0.000 0.484 329 F N 2.207 122.148 119.950 -0.014 0.000 2.187 329 F HA 0.238 4.763 4.527 -0.002 0.000 0.295 329 F C 2.256 178.080 175.800 0.040 0.000 1.091 329 F CA 0.894 58.910 58.000 0.027 0.000 1.308 329 F CB -0.953 38.067 39.000 0.032 0.000 1.030 329 F HN 0.230 nan 8.300 nan 0.000 0.487 330 A N 0.200 123.000 122.820 -0.033 0.000 1.908 330 A HA -0.182 4.136 4.320 -0.003 0.000 0.218 330 A C 2.100 179.751 177.584 0.113 0.000 1.181 330 A CA 1.663 53.668 52.037 -0.053 0.000 0.627 330 A CB -1.416 17.612 19.000 0.047 0.000 0.818 330 A HN 0.388 nan 8.150 nan 0.000 0.445 331 F N 0.027 119.939 119.950 -0.063 0.000 2.171 331 F HA -0.092 4.433 4.527 -0.003 0.000 0.300 331 F C 2.328 178.089 175.800 -0.065 0.000 1.090 331 F CA 1.076 59.050 58.000 -0.043 0.000 1.293 331 F CB -0.932 38.064 39.000 -0.007 0.000 1.013 331 F HN 0.462 nan 8.300 nan 0.000 0.486 332 E N 0.409 120.675 120.200 0.110 0.000 2.077 332 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 332 E C 2.334 178.883 176.600 -0.085 0.000 0.989 332 E CA 0.940 57.345 56.400 0.009 0.000 0.800 332 E CB -0.181 29.525 29.700 0.010 0.000 0.746 332 E HN 0.342 nan 8.360 nan 0.000 0.452 333 L N 0.140 121.227 121.223 -0.226 0.000 2.083 333 L HA -0.216 4.122 4.340 -0.003 0.000 0.209 333 L C 2.692 179.522 176.870 -0.066 0.000 1.083 333 L CA 1.020 55.738 54.840 -0.203 0.000 0.752 333 L CB -0.346 41.517 42.059 -0.327 0.000 0.899 333 L HN 0.291 nan 8.230 nan 0.000 0.433 334 M N -0.862 118.718 119.600 -0.033 0.000 2.065 334 M HA -0.264 4.214 4.480 -0.003 0.000 0.259 334 M C 2.347 178.646 176.300 -0.002 0.000 1.069 334 M CA 1.916 57.219 55.300 0.005 0.000 1.110 334 M CB -0.400 32.193 32.600 -0.012 0.000 1.328 334 M HN 0.238 nan 8.290 nan 0.000 0.405 335 Q N -0.032 119.760 119.800 -0.012 0.000 2.167 335 Q HA -0.161 4.177 4.340 -0.003 0.000 0.202 335 Q C 1.522 177.521 176.000 -0.002 0.000 0.970 335 Q CA 0.972 56.768 55.803 -0.012 0.000 0.855 335 Q CB -0.177 28.560 28.738 -0.002 0.000 0.911 335 Q HN 0.469 nan 8.270 nan 0.000 0.438 336 D N 0.170 120.570 120.400 -0.000 0.000 2.178 336 D HA -0.106 4.532 4.640 -0.003 0.000 0.201 336 D C 1.792 178.105 176.300 0.021 0.000 0.980 336 D CA 1.383 55.389 54.000 0.009 0.000 0.842 336 D CB -0.321 40.481 40.800 0.004 0.000 0.948 336 D HN 0.388 nan 8.370 nan 0.000 0.472 337 G N -1.141 107.676 108.800 0.029 0.000 2.813 337 G HA2 0.255 4.212 3.960 -0.003 0.000 0.209 337 G HA3 0.255 4.212 3.960 -0.003 0.000 0.209 337 G C 1.163 176.065 174.900 0.004 0.000 1.150 337 G CA 0.639 45.764 45.100 0.042 0.000 0.785 337 G HN 0.470 nan 8.290 nan 0.000 0.535 338 G N -1.133 107.661 108.800 -0.010 0.000 2.205 338 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.180 338 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.180 338 G C 0.146 175.017 174.900 -0.047 0.000 1.004 338 G CA -0.028 45.053 45.100 -0.032 0.000 0.670 338 G HN 0.493 nan 8.290 nan 0.000 0.496 339 L N 2.245 123.440 121.223 -0.046 0.000 2.367 339 L HA 0.569 4.907 4.340 -0.003 0.000 0.275 339 L C 0.940 177.774 176.870 -0.061 0.000 1.129 339 L CA -0.350 54.452 54.840 -0.062 0.000 0.839 339 L CB 0.894 42.921 42.059 -0.053 0.000 1.133 339 L HN 0.328 nan 8.230 nan 0.000 0.453 340 E N 4.509 124.670 120.200 -0.065 0.000 2.481 340 E HA -0.108 4.240 4.350 -0.003 0.000 0.263 340 E C -0.191 176.357 176.600 -0.086 0.000 0.992 340 E CA -0.027 56.337 56.400 -0.060 0.000 0.938 340 E CB 0.477 30.146 29.700 -0.052 0.000 0.933 340 E HN 0.499 nan 8.360 nan 0.000 0.453 341 K N 4.975 125.332 120.400 -0.071 0.000 2.504 341 K HA -0.005 4.313 4.320 -0.003 0.000 0.278 341 K C -2.285 174.218 176.600 -0.161 0.000 1.025 341 K CA -0.980 55.250 56.287 -0.095 0.000 1.093 341 K CB 0.255 32.732 32.500 -0.038 0.000 0.873 341 K HN 0.244 nan 8.250 nan 0.000 0.483 342 P HA -0.032 nan 4.420 nan 0.000 0.268 342 P C -0.262 176.909 177.300 -0.216 0.000 1.208 342 P CA 0.075 62.927 63.100 -0.415 0.000 0.777 342 P CB 0.600 31.660 31.700 -1.066 0.000 0.875 343 K N 1.897 122.215 120.400 -0.137 0.000 2.062 343 K HA -0.000 4.318 4.320 -0.003 0.000 0.205 343 K C -1.306 175.287 176.600 -0.011 0.000 1.051 343 K CA 1.020 57.276 56.287 -0.052 0.000 0.941 343 K CB -1.492 30.991 32.500 -0.028 0.000 0.719 343 K HN 0.563 nan 8.250 nan 0.000 0.440 344 P HA 0.080 nan 4.420 nan 0.000 0.274 344 P C -0.610 176.815 177.300 0.208 0.000 1.237 344 P CA -0.188 62.965 63.100 0.088 0.000 0.793 344 P CB 0.620 32.384 31.700 0.108 0.000 0.977 345 R N 2.444 123.047 120.500 0.171 0.000 2.582 345 R HA 0.145 4.483 4.340 -0.003 0.000 0.271 345 R C -1.725 174.676 176.300 0.168 0.000 1.078 345 R CA -1.892 54.315 56.100 0.179 0.000 1.127 345 R CB -0.981 29.380 30.300 0.103 0.000 1.038 345 R HN 0.346 nan 8.270 nan 0.000 0.500 346 P HA -0.141 nan 4.420 nan 0.000 0.217 346 P C 0.462 177.677 177.300 -0.142 0.000 1.148 346 P CA 1.292 64.235 63.100 -0.261 0.000 0.828 346 P CB 0.326 31.842 31.700 -0.307 0.000 0.783 347 E N -0.632 119.542 120.200 -0.042 0.000 2.153 347 E HA -0.164 4.184 4.350 -0.003 0.000 0.194 347 E C 1.627 178.272 176.600 0.076 0.000 0.988 347 E CA 1.064 57.483 56.400 0.031 0.000 0.811 347 E CB -0.817 28.983 29.700 0.166 0.000 0.746 347 E HN 0.311 nan 8.360 nan 0.000 0.466 348 D N 0.192 120.633 120.400 0.067 0.000 2.178 348 D HA -0.121 4.517 4.640 -0.003 0.000 0.201 348 D C 1.916 178.250 176.300 0.058 0.000 0.980 348 D CA 0.756 54.796 54.000 0.066 0.000 0.842 348 D CB -0.074 40.764 40.800 0.064 0.000 0.948 348 D HN 0.229 nan 8.370 nan 0.000 0.472 349 I N 0.285 120.885 120.570 0.050 0.000 2.163 349 I HA -0.198 3.970 4.170 -0.003 0.000 0.240 349 I C 2.507 178.650 176.117 0.043 0.000 1.081 349 I CA 0.611 61.942 61.300 0.051 0.000 1.353 349 I CB -0.070 37.951 38.000 0.036 0.000 1.054 349 I HN -0.111 nan 8.210 nan 0.000 0.407 350 V N 1.386 121.304 119.914 0.006 0.000 2.594 350 V HA -0.223 3.895 4.120 -0.003 0.000 0.253 350 V C 1.675 177.827 176.094 0.096 0.000 1.069 350 V CA 1.898 64.210 62.300 0.020 0.000 1.082 350 V CB -0.653 31.117 31.823 -0.088 0.000 0.680 350 V HN 0.446 nan 8.190 nan 0.000 0.469 351 N N -0.426 118.344 118.700 0.116 0.000 2.515 351 N HA 0.003 4.741 4.740 -0.003 0.000 0.191 351 N C 0.745 176.298 175.510 0.071 0.000 1.182 351 N CA 0.935 54.051 53.050 0.111 0.000 0.879 351 N CB -0.674 37.879 38.487 0.110 0.000 0.984 351 N HN 0.632 nan 8.380 nan 0.000 0.453 352 C N 0.872 120.213 119.300 0.068 0.000 4.454 352 C HA -0.208 4.250 4.460 -0.003 0.000 0.298 352 C C 0.235 175.254 174.990 0.049 0.000 1.384 352 C CA -0.650 58.406 59.018 0.064 0.000 2.002 352 C CB -2.654 25.123 27.740 0.062 0.000 1.249 352 C HN 0.462 nan 8.230 nan 0.000 0.783 353 D N -0.173 120.247 120.400 0.033 0.000 2.338 353 D HA 0.368 5.006 4.640 -0.003 0.000 0.255 353 D C 0.850 177.139 176.300 -0.018 0.000 1.237 353 D CA -0.299 53.700 54.000 -0.001 0.000 0.883 353 D CB 0.540 41.329 40.800 -0.019 0.000 1.087 353 D HN 0.247 nan 8.370 nan 0.000 0.485 354 L N 5.180 126.397 121.223 -0.010 0.000 2.017 354 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 354 L C 1.960 178.779 176.870 -0.085 0.000 1.073 354 L CA 1.782 56.636 54.840 0.022 0.000 0.745 354 L CB -0.350 41.803 42.059 0.157 0.000 0.894 354 L HN 0.449 nan 8.230 nan 0.000 0.432 355 K N -0.946 119.298 120.400 -0.261 0.000 2.044 355 K HA -0.182 4.136 4.320 -0.003 0.000 0.210 355 K C 2.088 178.484 176.600 -0.341 0.000 1.049 355 K CA 1.888 57.926 56.287 -0.415 0.000 0.927 355 K CB -0.305 31.883 32.500 -0.520 0.000 0.713 355 K HN 0.356 nan 8.250 nan 0.000 0.443 356 S N 0.261 115.840 115.700 -0.201 0.000 2.368 356 S HA -0.129 4.339 4.470 -0.003 0.000 0.225 356 S C 2.004 176.538 174.600 -0.111 0.000 1.030 356 S CA 1.809 59.935 58.200 -0.122 0.000 0.999 356 S CB -0.360 62.821 63.200 -0.031 0.000 0.844 356 S HN 0.381 nan 8.310 nan 0.000 0.459 357 T N 2.934 117.434 114.554 -0.090 0.000 2.746 357 T HA 0.042 4.389 4.350 -0.003 0.000 0.267 357 T C 1.777 176.376 174.700 -0.168 0.000 1.039 357 T CA 0.972 63.026 62.100 -0.076 0.000 1.142 357 T CB -0.439 68.427 68.868 -0.004 0.000 0.866 357 T HN 0.251 nan 8.240 nan 0.000 0.444 358 L N 0.262 121.333 121.223 -0.253 0.000 2.046 358 L HA -0.061 4.277 4.340 -0.003 0.000 0.208 358 L C 2.921 179.443 176.870 -0.580 0.000 1.077 358 L CA 1.311 55.915 54.840 -0.393 0.000 0.747 358 L CB -0.487 41.265 42.059 -0.511 0.000 0.896 358 L HN 0.151 nan 8.230 nan 0.000 0.432 359 R N -0.491 119.598 120.500 -0.685 0.000 2.073 359 R HA -0.140 4.198 4.340 -0.003 0.000 0.234 359 R C 2.285 178.527 176.300 -0.097 0.000 1.134 359 R CA 1.398 57.268 56.100 -0.382 0.000 0.952 359 R CB -0.574 29.572 30.300 -0.256 0.000 0.850 359 R HN 0.149 nan 8.270 nan 0.000 0.433 360 V N 1.523 121.367 119.914 -0.116 0.000 2.295 360 V HA -0.244 3.874 4.120 -0.003 0.000 0.246 360 V C 2.303 178.379 176.094 -0.030 0.000 1.049 360 V CA 1.757 64.012 62.300 -0.074 0.000 1.024 360 V CB -0.411 31.406 31.823 -0.010 0.000 0.648 360 V HN 0.299 nan 8.190 nan 0.000 0.447 361 L N -1.469 119.723 121.223 -0.052 0.000 2.141 361 L HA -0.186 4.152 4.340 -0.003 0.000 0.209 361 L C 2.481 179.429 176.870 0.131 0.000 1.094 361 L CA 1.741 56.589 54.840 0.013 0.000 0.763 361 L CB -0.663 41.350 42.059 -0.077 0.000 0.908 361 L HN 0.419 nan 8.230 nan 0.000 0.437 362 Y N 1.359 121.671 120.300 0.019 0.000 2.200 362 Y HA -0.186 4.362 4.550 -0.003 0.000 0.290 362 Y C 2.423 178.386 175.900 0.104 0.000 1.137 362 Y CA 1.406 59.565 58.100 0.098 0.000 1.163 362 Y CB -0.217 38.403 38.460 0.267 0.000 0.988 362 Y HN 0.197 nan 8.280 nan 0.000 0.518 363 N N 0.372 119.065 118.700 -0.012 0.000 2.309 363 N HA -0.134 4.604 4.740 -0.003 0.000 0.182 363 N C 1.837 177.292 175.510 -0.092 0.000 1.018 363 N CA 1.413 54.393 53.050 -0.116 0.000 0.876 363 N CB -0.353 38.107 38.487 -0.044 0.000 0.972 363 N HN 0.429 nan 8.380 nan 0.000 0.434 364 L N -0.835 120.401 121.223 0.023 0.000 2.072 364 L HA -0.056 4.282 4.340 -0.003 0.000 0.205 364 L C 2.127 178.997 176.870 -0.001 0.000 1.079 364 L CA 0.666 55.627 54.840 0.201 0.000 0.752 364 L CB -0.455 41.803 42.059 0.332 0.000 0.906 364 L HN 0.024 nan 8.230 nan 0.000 0.436 365 F N 1.254 120.877 119.950 -0.544 0.000 2.095 365 F HA -0.259 4.266 4.527 -0.004 0.000 0.298 365 F C 2.487 177.928 175.800 -0.598 0.000 1.104 365 F CA 2.148 59.523 58.000 -1.041 0.000 1.232 365 F CB -0.377 38.158 39.000 -0.774 0.000 0.987 365 F HN -0.057 nan 8.300 nan 0.000 0.475 366 T N 0.319 114.617 114.554 -0.427 0.000 2.720 366 T HA -0.266 4.081 4.350 -0.003 0.000 0.268 366 T C 1.973 176.436 174.700 -0.396 0.000 1.037 366 T CA 1.927 63.775 62.100 -0.421 0.000 1.144 366 T CB -0.328 68.277 68.868 -0.439 0.000 0.864 366 T HN 0.271 nan 8.240 nan 0.000 0.444 367 K N -0.281 119.886 120.400 -0.388 0.000 2.076 367 K HA -0.007 4.311 4.320 -0.003 0.000 0.204 367 K C 1.204 177.481 176.600 -0.540 0.000 1.051 367 K CA 1.027 57.010 56.287 -0.507 0.000 0.949 367 K CB 0.020 32.102 32.500 -0.698 0.000 0.726 367 K HN 0.382 nan 8.250 nan 0.000 0.443 368 Y N 0.786 120.974 120.300 -0.187 0.000 2.467 368 Y HA 0.181 4.729 4.550 -0.003 0.000 0.250 368 Y C 1.597 177.486 175.900 -0.019 0.000 1.155 368 Y CA -0.342 57.723 58.100 -0.057 0.000 1.249 368 Y CB 0.278 38.781 38.460 0.071 0.000 1.146 368 Y HN 0.068 nan 8.280 nan 0.000 0.524 369 R N 0.363 120.712 120.500 -0.252 0.000 2.154 369 R HA -0.224 4.114 4.340 -0.003 0.000 0.248 369 R C 0.692 176.940 176.300 -0.086 0.000 1.155 369 R CA 2.296 58.150 56.100 -0.410 0.000 0.979 369 R CB -0.791 28.894 30.300 -1.025 0.000 0.869 369 R HN 0.403 nan 8.270 nan 0.000 0.452 370 N N 0.490 119.154 118.700 -0.061 0.000 2.336 370 N HA 0.083 4.821 4.740 -0.003 0.000 0.189 370 N C -0.653 174.889 175.510 0.055 0.000 1.113 370 N CA -0.264 52.779 53.050 -0.013 0.000 0.858 370 N CB 0.724 39.181 38.487 -0.050 0.000 0.970 370 N HN -0.058 nan 8.380 nan 0.000 0.471 371 V N 2.486 122.480 119.914 0.133 0.000 2.446 371 V HA 0.010 4.128 4.120 -0.003 0.000 0.276 371 V C 0.734 176.943 176.094 0.192 0.000 1.030 371 V CA 0.179 62.579 62.300 0.166 0.000 1.033 371 V CB 0.430 32.376 31.823 0.205 0.000 0.993 371 V HN 0.186 nan 8.190 nan 0.000 0.477 372 E N 0.000 120.259 120.200 0.099 0.000 2.725 372 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 372 E CA 0.000 56.429 56.400 0.048 0.000 0.976 372 E CB 0.000 29.714 29.700 0.023 0.000 0.812 372 E HN 0.000 nan 8.360 nan 0.000 0.440