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_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 0.000 176.616 176.600 0.027 0.000 1.382 246 E CA 0.000 56.412 56.400 0.020 0.000 0.976 246 E CB 0.000 29.709 29.700 0.015 0.000 0.812 247 R N 1.916 122.432 120.500 0.028 0.000 2.522 247 R HA 0.044 4.379 4.340 -0.008 0.000 0.284 247 R C -0.479 175.847 176.300 0.044 0.000 1.032 247 R CA 0.982 57.103 56.100 0.035 0.000 1.049 247 R CB 0.349 30.669 30.300 0.034 0.000 0.956 247 R HN 0.101 nan 8.270 nan 0.000 0.422 248 D N 2.799 123.235 120.400 0.060 0.000 2.727 248 D HA 0.232 4.867 4.640 -0.008 0.000 0.264 248 D C 0.292 176.614 176.300 0.037 0.000 1.101 248 D CA -0.322 53.717 54.000 0.065 0.000 1.122 248 D CB 0.448 41.320 40.800 0.120 0.000 1.390 248 D HN 0.349 nan 8.370 nan 0.000 0.606 249 A N -0.869 121.924 122.820 -0.045 0.000 2.019 249 A HA -0.010 4.306 4.320 -0.008 0.000 0.219 249 A C 1.821 179.269 177.584 -0.225 0.000 1.164 249 A CA 0.906 52.831 52.037 -0.187 0.000 0.644 249 A CB -1.044 17.743 19.000 -0.355 0.000 0.805 249 A HN 0.455 nan 8.150 nan 0.000 0.449 250 F N 0.507 120.459 119.950 0.003 0.000 2.293 250 F HA -0.076 4.447 4.527 -0.007 0.000 0.297 250 F C 2.036 177.911 175.800 0.126 0.000 1.089 250 F CA 1.156 59.202 58.000 0.078 0.000 1.377 250 F CB -0.191 38.827 39.000 0.030 0.000 1.051 250 F HN 0.205 nan 8.300 nan 0.000 0.511 251 D N -0.229 120.285 120.400 0.190 0.000 2.097 251 D HA -0.137 4.499 4.640 -0.008 0.000 0.195 251 D C 2.187 178.535 176.300 0.080 0.000 0.989 251 D CA 1.997 56.056 54.000 0.098 0.000 0.827 251 D CB -0.719 40.111 40.800 0.050 0.000 0.966 251 D HN 0.218 nan 8.370 nan 0.000 0.456 252 T N 1.695 116.291 114.554 0.069 0.000 2.788 252 T HA -0.093 4.252 4.350 -0.008 0.000 0.268 252 T C 2.156 176.890 174.700 0.057 0.000 1.044 252 T CA 0.322 62.469 62.100 0.080 0.000 1.139 252 T CB -0.266 68.656 68.868 0.091 0.000 0.867 252 T HN 0.106 nan 8.240 nan 0.000 0.454 253 L N -0.398 120.859 121.223 0.057 0.000 2.017 253 L HA -0.042 4.294 4.340 -0.008 0.000 0.208 253 L C 2.154 179.027 176.870 0.005 0.000 1.073 253 L CA 1.645 56.495 54.840 0.016 0.000 0.745 253 L CB -0.280 41.782 42.059 0.005 0.000 0.894 253 L HN 0.242 nan 8.230 nan 0.000 0.432 254 F N -0.215 119.718 119.950 -0.030 0.000 2.325 254 F HA -0.191 4.331 4.527 -0.009 0.000 0.299 254 F C 2.139 177.879 175.800 -0.099 0.000 1.090 254 F CA 0.878 58.856 58.000 -0.036 0.000 1.392 254 F CB -0.094 38.902 39.000 -0.007 0.000 1.053 254 F HN 0.181 nan 8.300 nan 0.000 0.521 255 D N -1.613 118.759 120.400 -0.046 0.000 2.162 255 D HA -0.080 4.555 4.640 -0.008 0.000 0.205 255 D C 1.893 177.978 176.300 -0.359 0.000 0.964 255 D CA 1.378 55.182 54.000 -0.327 0.000 0.847 255 D CB -0.199 40.184 40.800 -0.695 0.000 0.988 255 D HN 0.302 nan 8.370 nan 0.000 0.480 256 H N -1.255 117.828 119.070 0.023 0.000 3.017 256 H HA 0.528 5.079 4.556 -0.009 0.000 0.255 256 H C 0.223 175.536 175.328 -0.025 0.000 0.990 256 H CA 0.353 56.400 56.048 -0.002 0.000 1.205 256 H CB 0.964 30.724 29.762 -0.004 0.000 1.460 256 H HN 0.012 nan 8.280 nan 0.000 0.478 257 A N 2.324 125.171 122.820 0.046 0.000 3.129 257 A HA 0.299 4.615 4.320 -0.008 0.000 0.282 257 A C -1.815 175.717 177.584 -0.087 0.000 0.948 257 A CA -0.917 51.111 52.037 -0.014 0.000 1.027 257 A CB 0.424 19.413 19.000 -0.018 0.000 1.123 257 A HN -0.015 nan 8.150 nan 0.000 0.485 258 P HA -0.121 nan 4.420 nan 0.000 0.222 258 P C 0.222 177.423 177.300 -0.164 0.000 1.147 258 P CA 1.055 64.039 63.100 -0.194 0.000 0.790 258 P CB 0.280 31.890 31.700 -0.150 0.000 0.780 259 D N -0.172 120.168 120.400 -0.100 0.000 2.348 259 D HA -0.056 4.579 4.640 -0.008 0.000 0.216 259 D C 1.579 177.831 176.300 -0.081 0.000 0.970 259 D CA 0.754 54.708 54.000 -0.078 0.000 0.889 259 D CB -0.131 40.640 40.800 -0.050 0.000 0.912 259 D HN 0.170 nan 8.370 nan 0.000 0.524 260 K N 0.246 120.587 120.400 -0.098 0.000 2.404 260 K HA 0.063 4.378 4.320 -0.008 0.000 0.194 260 K C 1.686 178.220 176.600 -0.110 0.000 1.023 260 K CA -0.154 56.077 56.287 -0.093 0.000 1.094 260 K CB 0.370 32.814 32.500 -0.092 0.000 0.841 260 K HN 0.154 nan 8.250 nan 0.000 0.523 261 L N 1.869 123.003 121.223 -0.149 0.000 2.093 261 L HA -0.151 4.184 4.340 -0.008 0.000 0.208 261 L C 1.889 178.714 176.870 -0.075 0.000 1.085 261 L CA 1.719 56.464 54.840 -0.158 0.000 0.755 261 L CB -0.693 41.188 42.059 -0.297 0.000 0.904 261 L HN 0.154 nan 8.230 nan 0.000 0.435 262 N N -0.910 117.752 118.700 -0.063 0.000 2.018 262 N HA -0.242 4.494 4.740 -0.008 0.000 0.196 262 N C 1.915 177.415 175.510 -0.016 0.000 1.043 262 N CA 2.145 55.178 53.050 -0.028 0.000 0.856 262 N CB -0.573 37.899 38.487 -0.025 0.000 1.042 262 N HN 0.249 nan 8.380 nan 0.000 0.423 263 V N -0.347 119.549 119.914 -0.029 0.000 2.594 263 V HA -0.116 4.000 4.120 -0.008 0.000 0.253 263 V C 2.028 178.102 176.094 -0.034 0.000 1.069 263 V CA 1.303 63.587 62.300 -0.026 0.000 1.082 263 V CB -0.279 31.524 31.823 -0.032 0.000 0.680 263 V HN 0.288 nan 8.190 nan 0.000 0.469 264 V N -0.054 119.837 119.914 -0.040 0.000 2.307 264 V HA -0.241 3.875 4.120 -0.008 0.000 0.245 264 V C 2.497 178.599 176.094 0.013 0.000 1.045 264 V CA 2.429 64.710 62.300 -0.031 0.000 1.024 264 V CB -0.651 31.165 31.823 -0.011 0.000 0.651 264 V HN 0.527 nan 8.190 nan 0.000 0.449 265 K N -0.121 120.301 120.400 0.036 0.000 2.097 265 K HA -0.212 4.104 4.320 -0.008 0.000 0.205 265 K C 2.248 178.890 176.600 0.070 0.000 1.050 265 K CA 1.410 57.739 56.287 0.070 0.000 0.938 265 K CB -0.161 32.382 32.500 0.072 0.000 0.718 265 K HN 0.209 nan 8.250 nan 0.000 0.442 266 K N 0.743 121.170 120.400 0.045 0.000 2.025 266 K HA -0.076 4.239 4.320 -0.008 0.000 0.207 266 K C 1.973 178.608 176.600 0.059 0.000 1.049 266 K CA 1.767 58.085 56.287 0.052 0.000 0.933 266 K CB -0.327 32.193 32.500 0.034 0.000 0.714 266 K HN -0.011 nan 8.250 nan 0.000 0.438 267 T N 1.235 115.799 114.554 0.017 0.000 2.720 267 T HA -0.137 4.208 4.350 -0.008 0.000 0.268 267 T C 1.490 176.210 174.700 0.034 0.000 1.037 267 T CA 1.318 63.412 62.100 -0.011 0.000 1.144 267 T CB -0.202 68.578 68.868 -0.148 0.000 0.864 267 T HN 0.017 nan 8.240 nan 0.000 0.444 268 L N 0.335 121.577 121.223 0.030 0.000 2.093 268 L HA 0.113 4.448 4.340 -0.008 0.000 0.208 268 L C 2.240 179.278 176.870 0.280 0.000 1.085 268 L CA 1.195 56.137 54.840 0.171 0.000 0.755 268 L CB -0.765 41.374 42.059 0.133 0.000 0.904 268 L HN 0.298 nan 8.230 nan 0.000 0.435 269 I N -1.294 119.398 120.570 0.203 0.000 2.226 269 I HA -0.309 3.856 4.170 -0.008 0.000 0.245 269 I C 2.206 178.430 176.117 0.179 0.000 1.100 269 I CA 1.452 62.873 61.300 0.200 0.000 1.374 269 I CB -0.459 37.630 38.000 0.149 0.000 1.057 269 I HN 0.242 nan 8.210 nan 0.000 0.413 270 T N 0.976 115.633 114.554 0.173 0.000 2.746 270 T HA -0.231 4.115 4.350 -0.008 0.000 0.267 270 T C 1.673 176.502 174.700 0.216 0.000 1.039 270 T CA 1.591 63.787 62.100 0.159 0.000 1.142 270 T CB -0.482 68.476 68.868 0.150 0.000 0.866 270 T HN 0.321 nan 8.240 nan 0.000 0.444 271 F N 2.068 122.136 119.950 0.196 0.000 2.102 271 F HA -0.105 4.421 4.527 -0.000 0.000 0.298 271 F C 2.161 178.117 175.800 0.260 0.000 1.105 271 F CA 0.773 58.938 58.000 0.275 0.000 1.239 271 F CB -0.724 38.563 39.000 0.479 0.000 0.991 271 F HN -0.075 nan 8.300 nan 0.000 0.474 272 V N 1.054 120.960 119.914 -0.014 0.000 2.307 272 V HA -0.298 3.817 4.120 -0.008 0.000 0.245 272 V C 2.332 178.385 176.094 -0.069 0.000 1.045 272 V CA 2.113 64.357 62.300 -0.093 0.000 1.024 272 V CB -0.907 31.058 31.823 0.238 0.000 0.651 272 V HN 0.350 nan 8.190 nan 0.000 0.449 273 N N 0.393 119.088 118.700 -0.009 0.000 2.061 273 N HA -0.226 4.509 4.740 -0.008 0.000 0.193 273 N C 1.848 177.293 175.510 -0.108 0.000 1.030 273 N CA 1.735 54.756 53.050 -0.050 0.000 0.856 273 N CB -0.444 38.037 38.487 -0.009 0.000 1.023 273 N HN 0.502 nan 8.380 nan 0.000 0.424 274 K N 0.114 120.432 120.400 -0.136 0.000 2.097 274 K HA -0.227 4.088 4.320 -0.008 0.000 0.214 274 K C 1.670 178.034 176.600 -0.394 0.000 1.052 274 K CA 1.586 57.713 56.287 -0.266 0.000 0.932 274 K CB -0.056 32.246 32.500 -0.329 0.000 0.716 274 K HN 0.439 nan 8.250 nan 0.000 0.455 275 H N -0.438 118.515 119.070 -0.195 0.000 2.399 275 H HA 0.024 4.574 4.556 -0.010 0.000 0.300 275 H C 2.254 177.475 175.328 -0.178 0.000 1.048 275 H CA 1.053 56.982 56.048 -0.198 0.000 1.370 275 H CB -0.001 29.594 29.762 -0.279 0.000 1.428 275 H HN 0.182 nan 8.280 nan 0.000 0.534 276 L N 0.842 122.010 121.223 -0.092 0.000 2.201 276 L HA -0.142 4.193 4.340 -0.008 0.000 0.212 276 L C 1.939 178.718 176.870 -0.151 0.000 1.105 276 L CA 0.782 55.519 54.840 -0.171 0.000 0.775 276 L CB -0.435 41.447 42.059 -0.295 0.000 0.913 276 L HN 0.312 nan 8.230 nan 0.000 0.440 277 N N 0.175 118.802 118.700 -0.122 0.000 2.205 277 N HA -0.212 4.524 4.740 -0.008 0.000 0.186 277 N C 1.578 177.041 175.510 -0.079 0.000 1.015 277 N CA 0.951 53.944 53.050 -0.095 0.000 0.862 277 N CB -0.001 38.437 38.487 -0.083 0.000 0.986 277 N HN 0.358 nan 8.380 nan 0.000 0.429 278 K N 0.305 120.657 120.400 -0.080 0.000 2.280 278 K HA -0.089 4.226 4.320 -0.008 0.000 0.202 278 K C 0.940 177.508 176.600 -0.053 0.000 1.047 278 K CA 0.635 56.885 56.287 -0.062 0.000 0.942 278 K CB 0.104 32.571 32.500 -0.055 0.000 0.739 278 K HN 0.087 nan 8.250 nan 0.000 0.457 279 L N 0.723 121.908 121.223 -0.064 0.000 2.818 279 L HA 0.152 4.488 4.340 -0.008 0.000 0.243 279 L C -0.255 176.586 176.870 -0.048 0.000 1.185 279 L CA 0.227 55.037 54.840 -0.051 0.000 0.988 279 L CB -0.482 41.544 42.059 -0.055 0.000 1.292 279 L HN 0.145 nan 8.230 nan 0.000 0.519 280 N N -0.578 118.090 118.700 -0.052 0.000 2.714 280 N HA -0.239 4.496 4.740 -0.008 0.000 0.250 280 N C -0.779 174.699 175.510 -0.053 0.000 1.117 280 N CA 0.943 53.967 53.050 -0.043 0.000 0.719 280 N CB -1.214 37.260 38.487 -0.022 0.000 1.081 280 N HN 0.359 nan 8.380 nan 0.000 0.557 281 L N -0.375 120.787 121.223 -0.101 0.000 2.330 281 L HA 0.618 4.953 4.340 -0.008 0.000 0.271 281 L C 0.307 177.068 176.870 -0.183 0.000 1.013 281 L CA -0.678 54.068 54.840 -0.157 0.000 0.816 281 L CB 1.957 43.830 42.059 -0.311 0.000 1.287 281 L HN 0.117 nan 8.230 nan 0.000 0.435 282 E N 0.729 120.834 120.200 -0.157 0.000 2.308 282 E HA 0.472 4.817 4.350 -0.008 0.000 0.275 282 E C -1.910 174.657 176.600 -0.056 0.000 0.890 282 E CA -0.588 55.754 56.400 -0.097 0.000 0.754 282 E CB 2.962 32.642 29.700 -0.034 0.000 1.207 282 E HN 0.255 nan 8.360 nan 0.000 0.426 283 V N 3.376 123.267 119.914 -0.038 0.000 2.398 283 V HA 0.200 4.315 4.120 -0.008 0.000 0.286 283 V C 1.029 177.154 176.094 0.053 0.000 1.026 283 V CA -0.014 62.299 62.300 0.022 0.000 0.868 283 V CB 1.407 33.253 31.823 0.039 0.000 0.982 283 V HN 0.958 nan 8.190 nan 0.000 0.443 284 T N 0.910 115.497 114.554 0.056 0.000 3.034 284 T HA 0.184 4.529 4.350 -0.008 0.000 0.248 284 T C 0.332 175.076 174.700 0.073 0.000 1.040 284 T CA 0.173 62.307 62.100 0.056 0.000 1.107 284 T CB 0.134 69.026 68.868 0.041 0.000 0.932 284 T HN 0.756 nan 8.240 nan 0.000 0.474 285 E N 0.816 121.067 120.200 0.084 0.000 2.274 285 E HA 0.477 4.823 4.350 -0.008 0.000 0.269 285 E C 0.086 176.773 176.600 0.144 0.000 0.891 285 E CA -0.690 55.769 56.400 0.099 0.000 0.784 285 E CB 1.532 31.275 29.700 0.071 0.000 1.225 285 E HN 0.035 nan 8.360 nan 0.000 0.412 286 L N 1.854 123.195 121.223 0.196 0.000 2.093 286 L HA -0.126 4.209 4.340 -0.008 0.000 0.208 286 L C 1.831 178.853 176.870 0.254 0.000 1.085 286 L CA 1.202 56.222 54.840 0.301 0.000 0.755 286 L CB -0.370 41.840 42.059 0.251 0.000 0.904 286 L HN 0.647 nan 8.230 nan 0.000 0.435 287 E N -0.044 120.255 120.200 0.165 0.000 2.164 287 E HA -0.268 4.078 4.350 -0.008 0.000 0.206 287 E C 1.957 178.626 176.600 0.115 0.000 1.032 287 E CA 2.531 59.008 56.400 0.127 0.000 0.832 287 E CB -0.173 29.586 29.700 0.098 0.000 0.742 287 E HN 0.639 nan 8.360 nan 0.000 0.460 288 T N -4.361 110.253 114.554 0.100 0.000 2.964 288 T HA 0.105 4.450 4.350 -0.008 0.000 0.250 288 T C 1.494 176.208 174.700 0.023 0.000 0.982 288 T CA -0.299 61.836 62.100 0.059 0.000 0.959 288 T CB 0.061 68.947 68.868 0.030 0.000 1.141 288 T HN -0.040 nan 8.240 nan 0.000 0.494 289 Q N -0.131 119.668 119.800 -0.001 0.000 2.482 289 Q HA 0.234 4.570 4.340 -0.008 0.000 0.209 289 Q C 0.373 176.145 176.000 -0.379 0.000 0.961 289 Q CA 0.678 56.370 55.803 -0.184 0.000 0.945 289 Q CB -0.177 28.460 28.738 -0.167 0.000 1.012 289 Q HN 0.565 nan 8.270 nan 0.000 0.515 290 F N -1.239 118.732 119.950 0.035 0.000 2.678 290 F HA 0.280 4.804 4.527 -0.006 0.000 0.305 290 F C 1.801 177.599 175.800 -0.004 0.000 1.090 290 F CA -0.037 57.988 58.000 0.041 0.000 1.272 290 F CB 0.211 39.266 39.000 0.092 0.000 1.060 290 F HN -0.007 nan 8.300 nan 0.000 0.576 291 A N 0.583 123.462 122.820 0.099 0.000 1.930 291 A HA -0.204 4.111 4.320 -0.008 0.000 0.217 291 A C 1.826 179.405 177.584 -0.008 0.000 1.175 291 A CA 2.024 54.090 52.037 0.048 0.000 0.627 291 A CB -0.692 18.330 19.000 0.036 0.000 0.815 291 A HN 0.396 nan 8.150 nan 0.000 0.443 292 D N -2.174 118.199 120.400 -0.044 0.000 2.349 292 D HA 0.251 4.887 4.640 -0.008 0.000 0.224 292 D C 1.236 177.529 176.300 -0.011 0.000 1.029 292 D CA 1.048 55.017 54.000 -0.052 0.000 0.879 292 D CB -0.552 40.201 40.800 -0.078 0.000 0.906 292 D HN 0.749 nan 8.370 nan 0.000 0.528 293 G N -0.428 108.382 108.800 0.018 0.000 2.205 293 G HA2 -0.374 3.581 3.960 -0.008 0.000 0.261 293 G HA3 -0.374 3.581 3.960 -0.008 0.000 0.261 293 G C 1.178 176.152 174.900 0.123 0.000 0.980 293 G CA 0.485 45.624 45.100 0.064 0.000 0.632 293 G HN 0.353 nan 8.290 nan 0.000 0.533 294 V N 0.217 120.193 119.914 0.104 0.000 2.270 294 V HA -0.163 3.953 4.120 -0.008 0.000 0.245 294 V C 2.345 178.584 176.094 0.242 0.000 1.043 294 V CA 2.378 64.794 62.300 0.193 0.000 1.014 294 V CB -0.740 31.152 31.823 0.114 0.000 0.645 294 V HN 0.422 nan 8.190 nan 0.000 0.447 295 Y N -0.041 120.293 120.300 0.056 0.000 2.274 295 Y HA -0.080 4.466 4.550 -0.007 0.000 0.290 295 Y C 2.314 178.315 175.900 0.169 0.000 1.145 295 Y CA 0.521 58.648 58.100 0.045 0.000 1.203 295 Y CB -0.947 37.409 38.460 -0.173 0.000 0.984 295 Y HN 0.182 nan 8.280 nan 0.000 0.533 296 L N -1.454 120.010 121.223 0.402 0.000 2.046 296 L HA -0.199 4.136 4.340 -0.008 0.000 0.208 296 L C 2.353 179.263 176.870 0.067 0.000 1.077 296 L CA 0.800 55.792 54.840 0.253 0.000 0.747 296 L CB -0.754 41.437 42.059 0.219 0.000 0.896 296 L HN 0.005 nan 8.230 nan 0.000 0.432 297 V N 0.155 120.063 119.914 -0.009 0.000 2.261 297 V HA -0.296 3.820 4.120 -0.008 0.000 0.246 297 V C 2.391 178.376 176.094 -0.181 0.000 1.047 297 V CA 1.716 63.893 62.300 -0.204 0.000 1.015 297 V CB -0.392 31.128 31.823 -0.507 0.000 0.642 297 V HN 0.337 nan 8.190 nan 0.000 0.446 298 L N -0.831 120.343 121.223 -0.081 0.000 2.079 298 L HA -0.203 4.133 4.340 -0.008 0.000 0.210 298 L C 2.471 179.300 176.870 -0.070 0.000 1.081 298 L CA 1.210 56.027 54.840 -0.038 0.000 0.752 298 L CB -0.645 41.449 42.059 0.058 0.000 0.896 298 L HN 0.336 nan 8.230 nan 0.000 0.433 299 L N -0.765 120.429 121.223 -0.049 0.000 2.046 299 L HA -0.210 4.126 4.340 -0.008 0.000 0.208 299 L C 2.500 179.233 176.870 -0.228 0.000 1.077 299 L CA 1.800 56.565 54.840 -0.124 0.000 0.747 299 L CB -0.389 41.645 42.059 -0.042 0.000 0.896 299 L HN 0.167 nan 8.230 nan 0.000 0.432 300 M N -0.720 118.776 119.600 -0.174 0.000 2.159 300 M HA -0.055 4.421 4.480 -0.008 0.000 0.263 300 M C 2.276 178.470 176.300 -0.177 0.000 1.063 300 M CA 1.495 56.676 55.300 -0.198 0.000 1.110 300 M CB -2.111 30.431 32.600 -0.097 0.000 1.374 300 M HN 0.393 nan 8.290 nan 0.000 0.411 301 G N 0.152 108.891 108.800 -0.101 0.000 2.446 301 G HA2 -0.189 3.766 3.960 -0.008 0.000 0.217 301 G HA3 -0.189 3.766 3.960 -0.008 0.000 0.217 301 G C 1.668 176.464 174.900 -0.173 0.000 1.168 301 G CA 0.634 45.694 45.100 -0.066 0.000 0.771 301 G HN 0.428 nan 8.290 nan 0.000 0.551 302 L N -0.233 120.873 121.223 -0.195 0.000 2.093 302 L HA 0.056 4.391 4.340 -0.008 0.000 0.208 302 L C 2.823 179.506 176.870 -0.311 0.000 1.085 302 L CA 0.462 55.177 54.840 -0.207 0.000 0.755 302 L CB -0.256 41.705 42.059 -0.162 0.000 0.904 302 L HN 0.181 nan 8.230 nan 0.000 0.435 303 L N -1.151 119.788 121.223 -0.474 0.000 2.131 303 L HA -0.059 4.276 4.340 -0.008 0.000 0.206 303 L C 2.261 178.846 176.870 -0.475 0.000 1.087 303 L CA 0.763 55.220 54.840 -0.638 0.000 0.767 303 L CB -0.183 41.199 42.059 -1.128 0.000 0.917 303 L HN 0.199 nan 8.230 nan 0.000 0.441 304 E N -0.162 119.722 120.200 -0.528 0.000 2.460 304 E HA 0.104 4.449 4.350 -0.008 0.000 0.200 304 E C 1.103 177.382 176.600 -0.535 0.000 1.011 304 E CA 0.667 56.700 56.400 -0.610 0.000 0.912 304 E CB 0.725 29.702 29.700 -1.206 0.000 0.953 304 E HN 0.380 nan 8.360 nan 0.000 0.494 305 G N 2.019 110.590 108.800 -0.380 0.000 2.246 305 G HA2 -0.282 3.673 3.960 -0.008 0.000 0.273 305 G HA3 -0.282 3.673 3.960 -0.008 0.000 0.273 305 G C -0.304 174.507 174.900 -0.148 0.000 1.055 305 G CA 0.102 45.066 45.100 -0.228 0.000 0.851 305 G HN 0.098 nan 8.290 nan 0.000 0.500 306 Y N -1.004 119.246 120.300 -0.083 0.000 2.336 306 Y HA 0.537 5.083 4.550 -0.006 0.000 0.331 306 Y C 0.993 176.853 175.900 -0.066 0.000 1.211 306 Y CA -1.222 56.870 58.100 -0.012 0.000 1.346 306 Y CB 0.403 38.854 38.460 -0.015 0.000 1.271 306 Y HN 0.141 nan 8.280 nan 0.000 0.538 307 F N 1.899 121.968 119.950 0.198 0.000 2.515 307 F HA 0.225 4.747 4.527 -0.008 0.000 0.353 307 F C -0.042 175.812 175.800 0.091 0.000 1.213 307 F CA -0.525 57.542 58.000 0.112 0.000 1.194 307 F CB -0.191 38.857 39.000 0.081 0.000 1.488 307 F HN 0.018 nan 8.300 nan 0.000 0.619 308 V N 5.340 125.372 119.914 0.196 0.000 2.446 308 V HA 0.096 4.211 4.120 -0.008 0.000 0.276 308 V C -1.781 174.394 176.094 0.134 0.000 1.030 308 V CA -1.605 60.796 62.300 0.168 0.000 1.033 308 V CB 0.002 31.907 31.823 0.137 0.000 0.993 308 V HN 0.411 nan 8.190 nan 0.000 0.477 309 P HA 0.071 nan 4.420 nan 0.000 0.267 309 P C 0.617 177.749 177.300 -0.281 0.000 1.205 309 P CA -0.326 62.626 63.100 -0.246 0.000 0.765 309 P CB 0.726 32.107 31.700 -0.532 0.000 0.828 310 L N 4.143 125.236 121.223 -0.217 0.000 2.131 310 L HA -0.175 4.160 4.340 -0.008 0.000 0.210 310 L C 1.903 178.607 176.870 -0.278 0.000 1.092 310 L CA 1.738 56.499 54.840 -0.132 0.000 0.759 310 L CB -0.996 41.040 42.059 -0.037 0.000 0.903 310 L HN 0.507 nan 8.230 nan 0.000 0.435 311 H N -3.454 115.516 119.070 -0.166 0.000 2.539 311 H HA 0.231 4.783 4.556 -0.007 0.000 0.267 311 H C 1.485 176.600 175.328 -0.355 0.000 0.982 311 H CA 0.630 56.525 56.048 -0.255 0.000 1.146 311 H CB -0.182 29.477 29.762 -0.172 0.000 1.382 311 H HN 0.326 nan 8.280 nan 0.000 0.577 312 S N 0.172 115.547 115.700 -0.542 0.000 2.524 312 S HA 0.171 4.636 4.470 -0.008 0.000 0.216 312 S C 0.184 174.342 174.600 -0.736 0.000 0.987 312 S CA -0.073 57.678 58.200 -0.748 0.000 0.909 312 S CB -0.020 62.448 63.200 -1.220 0.000 0.781 312 S HN 0.570 nan 8.310 nan 0.000 0.521 313 F N -1.574 117.946 119.950 -0.716 0.000 2.711 313 F HA 0.685 5.208 4.527 -0.006 0.000 0.313 313 F C -1.960 173.531 175.800 -0.514 0.000 1.141 313 F CA -1.919 55.780 58.000 -0.503 0.000 0.941 313 F CB 0.743 39.655 39.000 -0.147 0.000 1.349 313 F HN -0.219 nan 8.300 nan 0.000 0.464 314 F N 2.837 122.637 119.950 -0.250 0.000 2.385 314 F HA 0.438 4.961 4.527 -0.008 0.000 0.360 314 F C 0.699 176.286 175.800 -0.356 0.000 1.122 314 F CA -0.652 57.150 58.000 -0.330 0.000 1.090 314 F CB 1.628 40.546 39.000 -0.135 0.000 1.150 314 F HN 0.534 nan 8.300 nan 0.000 0.472 315 L N 2.435 123.447 121.223 -0.352 0.000 2.156 315 L HA -0.006 4.330 4.340 -0.008 0.000 0.208 315 L C 1.368 178.237 176.870 -0.002 0.000 1.095 315 L CA 1.576 56.318 54.840 -0.164 0.000 0.770 315 L CB -0.323 41.624 42.059 -0.187 0.000 0.914 315 L HN 0.694 nan 8.230 nan 0.000 0.439 316 T N -1.508 113.047 114.554 0.002 0.000 3.327 316 T HA 0.445 4.791 4.350 -0.008 0.000 0.373 316 T C -2.569 172.127 174.700 -0.006 0.000 1.589 316 T CA -1.741 60.359 62.100 0.001 0.000 1.497 316 T CB 0.299 69.160 68.868 -0.010 0.000 1.032 316 T HN 0.011 nan 8.240 nan 0.000 0.640 317 P HA 0.235 nan 4.420 nan 0.000 0.271 317 P C -0.190 177.038 177.300 -0.119 0.000 1.220 317 P CA 0.020 63.061 63.100 -0.098 0.000 0.768 317 P CB 0.959 32.623 31.700 -0.060 0.000 0.848 318 D N 0.372 120.667 120.400 -0.175 0.000 2.395 318 D HA 0.057 4.693 4.640 -0.008 0.000 0.213 318 D C 0.100 176.339 176.300 -0.102 0.000 1.110 318 D CA -0.241 53.689 54.000 -0.117 0.000 0.835 318 D CB 0.036 40.773 40.800 -0.105 0.000 0.965 318 D HN 0.331 nan 8.370 nan 0.000 0.505 319 S N -1.856 113.769 115.700 -0.124 0.000 2.625 319 S HA 0.363 4.828 4.470 -0.008 0.000 0.271 319 S C 0.234 174.823 174.600 -0.017 0.000 1.161 319 S CA -0.895 57.272 58.200 -0.056 0.000 0.820 319 S CB 0.460 63.617 63.200 -0.072 0.000 1.137 319 S HN -0.121 nan 8.310 nan 0.000 0.470 320 F N 1.852 121.754 119.950 -0.080 0.000 2.091 320 F HA -0.061 4.461 4.527 -0.007 0.000 0.299 320 F C 2.079 177.843 175.800 -0.061 0.000 1.103 320 F CA 2.469 60.434 58.000 -0.059 0.000 1.228 320 F CB -0.442 38.533 39.000 -0.042 0.000 0.984 320 F HN 0.796 nan 8.300 nan 0.000 0.477 321 E N 0.020 120.212 120.200 -0.013 0.000 2.110 321 E HA -0.219 4.127 4.350 -0.008 0.000 0.193 321 E C 2.224 178.723 176.600 -0.167 0.000 0.988 321 E CA 1.569 57.914 56.400 -0.093 0.000 0.804 321 E CB -0.341 29.363 29.700 0.006 0.000 0.745 321 E HN 0.578 nan 8.360 nan 0.000 0.458 322 Q N 0.384 120.031 119.800 -0.256 0.000 2.084 322 Q HA -0.124 4.211 4.340 -0.008 0.000 0.202 322 Q C 1.993 177.932 176.000 -0.101 0.000 0.978 322 Q CA 1.140 56.722 55.803 -0.368 0.000 0.844 322 Q CB -0.112 28.107 28.738 -0.864 0.000 0.898 322 Q HN 0.186 nan 8.270 nan 0.000 0.426 323 K N 0.124 120.424 120.400 -0.166 0.000 2.147 323 K HA -0.101 4.214 4.320 -0.008 0.000 0.205 323 K C 2.033 178.518 176.600 -0.192 0.000 1.049 323 K CA 1.063 57.266 56.287 -0.140 0.000 0.936 323 K CB 0.035 32.426 32.500 -0.181 0.000 0.722 323 K HN 0.041 nan 8.250 nan 0.000 0.446 324 V N 1.213 120.944 119.914 -0.305 0.000 2.453 324 V HA -0.191 3.924 4.120 -0.008 0.000 0.247 324 V C 2.050 178.075 176.094 -0.115 0.000 1.048 324 V CA 1.152 63.271 62.300 -0.302 0.000 1.049 324 V CB -0.261 31.311 31.823 -0.418 0.000 0.672 324 V HN 0.219 nan 8.190 nan 0.000 0.457 325 L N 0.517 121.742 121.223 0.003 0.000 2.217 325 L HA -0.035 4.301 4.340 -0.008 0.000 0.211 325 L C 2.081 179.039 176.870 0.148 0.000 1.107 325 L CA 1.644 56.553 54.840 0.113 0.000 0.783 325 L CB -0.758 41.456 42.059 0.259 0.000 0.919 325 L HN 0.293 nan 8.230 nan 0.000 0.442 326 N N -0.624 118.173 118.700 0.162 0.000 2.135 326 N HA -0.121 4.614 4.740 -0.008 0.000 0.186 326 N C 1.930 177.481 175.510 0.067 0.000 1.027 326 N CA 1.819 54.996 53.050 0.211 0.000 0.849 326 N CB -0.541 38.089 38.487 0.237 0.000 1.002 326 N HN 0.406 nan 8.380 nan 0.000 0.425 327 V N -1.766 118.087 119.914 -0.102 0.000 2.427 327 V HA -0.089 4.027 4.120 -0.008 0.000 0.248 327 V C 2.283 178.053 176.094 -0.540 0.000 1.051 327 V CA 2.026 64.103 62.300 -0.371 0.000 1.048 327 V CB -1.024 30.514 31.823 -0.475 0.000 0.666 327 V HN 0.190 nan 8.190 nan 0.000 0.456 328 S N -0.236 115.306 115.700 -0.263 0.000 2.399 328 S HA -0.132 4.333 4.470 -0.008 0.000 0.231 328 S C 1.702 176.341 174.600 0.066 0.000 1.022 328 S CA 1.695 59.832 58.200 -0.106 0.000 0.983 328 S CB -0.593 62.606 63.200 -0.001 0.000 0.803 328 S HN 0.736 nan 8.310 nan 0.000 0.480 329 F N 2.013 121.928 119.950 -0.058 0.000 2.270 329 F HA 0.310 4.834 4.527 -0.006 0.000 0.295 329 F C 2.211 178.000 175.800 -0.019 0.000 1.087 329 F CA 0.761 58.746 58.000 -0.025 0.000 1.365 329 F CB -0.922 38.066 39.000 -0.021 0.000 1.056 329 F HN 0.215 nan 8.300 nan 0.000 0.506 330 A N 0.235 122.971 122.820 -0.141 0.000 1.902 330 A HA -0.172 4.143 4.320 -0.008 0.000 0.217 330 A C 2.082 179.703 177.584 0.062 0.000 1.181 330 A CA 1.594 53.547 52.037 -0.140 0.000 0.623 330 A CB -1.392 17.594 19.000 -0.024 0.000 0.818 330 A HN 0.384 nan 8.150 nan 0.000 0.443 331 F N 0.041 119.937 119.950 -0.090 0.000 2.171 331 F HA -0.090 4.433 4.527 -0.006 0.000 0.300 331 F C 2.309 178.061 175.800 -0.080 0.000 1.090 331 F CA 1.048 59.014 58.000 -0.057 0.000 1.293 331 F CB -0.969 38.022 39.000 -0.016 0.000 1.013 331 F HN 0.464 nan 8.300 nan 0.000 0.486 332 E N 0.382 120.629 120.200 0.078 0.000 2.077 332 E HA -0.190 4.155 4.350 -0.008 0.000 0.193 332 E C 2.282 178.804 176.600 -0.130 0.000 0.989 332 E CA 0.979 57.362 56.400 -0.028 0.000 0.800 332 E CB -0.155 29.525 29.700 -0.032 0.000 0.746 332 E HN 0.352 nan 8.360 nan 0.000 0.452 333 L N 0.012 121.067 121.223 -0.279 0.000 2.156 333 L HA -0.140 4.195 4.340 -0.008 0.000 0.208 333 L C 2.616 179.498 176.870 0.020 0.000 1.095 333 L CA 0.692 55.397 54.840 -0.225 0.000 0.770 333 L CB -0.271 41.578 42.059 -0.350 0.000 0.914 333 L HN 0.263 nan 8.230 nan 0.000 0.439 334 M N -0.799 118.813 119.600 0.020 0.000 2.086 334 M HA -0.238 4.237 4.480 -0.008 0.000 0.261 334 M C 2.294 178.628 176.300 0.056 0.000 1.067 334 M CA 1.853 57.192 55.300 0.065 0.000 1.116 334 M CB -0.342 32.281 32.600 0.037 0.000 1.348 334 M HN 0.238 nan 8.290 nan 0.000 0.407 335 Q N 0.009 119.823 119.800 0.023 0.000 2.224 335 Q HA -0.155 4.180 4.340 -0.008 0.000 0.203 335 Q C 1.414 177.434 176.000 0.033 0.000 0.970 335 Q CA 0.910 56.722 55.803 0.016 0.000 0.865 335 Q CB -0.106 28.636 28.738 0.007 0.000 0.922 335 Q HN 0.457 nan 8.270 nan 0.000 0.445 336 D N 0.030 120.452 120.400 0.037 0.000 2.178 336 D HA -0.093 4.543 4.640 -0.008 0.000 0.202 336 D C 1.821 178.210 176.300 0.149 0.000 0.974 336 D CA 1.273 55.309 54.000 0.058 0.000 0.841 336 D CB -0.332 40.451 40.800 -0.028 0.000 0.953 336 D HN 0.374 nan 8.370 nan 0.000 0.478 337 G N -0.801 108.113 108.800 0.190 0.000 2.572 337 G HA2 0.194 4.150 3.960 -0.008 0.000 0.216 337 G HA3 0.194 4.150 3.960 -0.008 0.000 0.216 337 G C 1.153 176.102 174.900 0.082 0.000 1.133 337 G CA 0.672 45.877 45.100 0.175 0.000 0.791 337 G HN 0.475 nan 8.290 nan 0.000 0.538 338 G N -1.391 107.441 108.800 0.054 0.000 2.159 338 G HA2 -0.148 3.808 3.960 -0.008 0.000 0.170 338 G HA3 -0.148 3.808 3.960 -0.008 0.000 0.170 338 G C 0.027 174.919 174.900 -0.014 0.000 1.007 338 G CA -0.022 45.085 45.100 0.011 0.000 0.672 338 G HN 0.481 nan 8.290 nan 0.000 0.507 339 L N 1.494 122.714 121.223 -0.004 0.000 2.395 339 L HA 0.644 4.979 4.340 -0.008 0.000 0.269 339 L C 0.899 177.748 176.870 -0.036 0.000 1.133 339 L CA -0.542 54.282 54.840 -0.028 0.000 0.812 339 L CB 1.063 43.115 42.059 -0.011 0.000 1.125 339 L HN 0.297 nan 8.230 nan 0.000 0.452 340 E N 3.327 123.498 120.200 -0.048 0.000 2.415 340 E HA -0.030 4.315 4.350 -0.008 0.000 0.262 340 E C -0.363 176.190 176.600 -0.079 0.000 1.038 340 E CA -0.278 56.092 56.400 -0.050 0.000 0.921 340 E CB 0.572 30.245 29.700 -0.045 0.000 0.950 340 E HN 0.457 nan 8.360 nan 0.000 0.438 341 K N 4.650 125.006 120.400 -0.073 0.000 2.491 341 K HA 0.027 4.343 4.320 -0.008 0.000 0.279 341 K C -2.293 174.197 176.600 -0.184 0.000 1.026 341 K CA -1.101 55.119 56.287 -0.111 0.000 1.070 341 K CB 0.265 32.732 32.500 -0.054 0.000 0.887 341 K HN 0.220 nan 8.250 nan 0.000 0.481 342 P HA -0.056 nan 4.420 nan 0.000 0.266 342 P C -0.248 176.895 177.300 -0.262 0.000 1.193 342 P CA 0.145 62.976 63.100 -0.449 0.000 0.770 342 P CB 0.579 31.620 31.700 -1.099 0.000 0.836 343 K N 2.011 122.316 120.400 -0.160 0.000 2.057 343 K HA -0.009 4.306 4.320 -0.008 0.000 0.206 343 K C -1.302 175.278 176.600 -0.033 0.000 1.050 343 K CA 0.977 57.222 56.287 -0.070 0.000 0.935 343 K CB -1.483 30.995 32.500 -0.036 0.000 0.715 343 K HN 0.562 nan 8.250 nan 0.000 0.439 344 P HA 0.063 nan 4.420 nan 0.000 0.274 344 P C -0.640 176.769 177.300 0.181 0.000 1.231 344 P CA -0.078 63.063 63.100 0.068 0.000 0.790 344 P CB 0.600 32.359 31.700 0.097 0.000 0.951 345 R N 3.179 123.775 120.500 0.160 0.000 2.643 345 R HA 0.088 4.423 4.340 -0.008 0.000 0.270 345 R C -1.720 174.704 176.300 0.207 0.000 1.061 345 R CA -1.363 54.847 56.100 0.184 0.000 1.107 345 R CB -0.755 29.610 30.300 0.110 0.000 0.999 345 R HN 0.367 nan 8.270 nan 0.000 0.460 346 P HA -0.150 nan 4.420 nan 0.000 0.217 346 P C 0.538 177.775 177.300 -0.105 0.000 1.148 346 P CA 1.286 64.287 63.100 -0.165 0.000 0.828 346 P CB 0.285 31.830 31.700 -0.259 0.000 0.783 347 E N -0.539 119.646 120.200 -0.024 0.000 2.153 347 E HA -0.173 4.172 4.350 -0.008 0.000 0.194 347 E C 1.641 178.285 176.600 0.073 0.000 0.988 347 E CA 1.121 57.537 56.400 0.025 0.000 0.811 347 E CB -0.820 28.973 29.700 0.155 0.000 0.746 347 E HN 0.322 nan 8.360 nan 0.000 0.466 348 D N 0.080 120.524 120.400 0.073 0.000 2.178 348 D HA -0.128 4.508 4.640 -0.008 0.000 0.201 348 D C 1.890 178.225 176.300 0.058 0.000 0.980 348 D CA 0.821 54.862 54.000 0.068 0.000 0.842 348 D CB -0.050 40.788 40.800 0.064 0.000 0.948 348 D HN 0.265 nan 8.370 nan 0.000 0.472 349 I N 0.267 120.868 120.570 0.051 0.000 2.233 349 I HA -0.159 4.006 4.170 -0.008 0.000 0.243 349 I C 2.459 178.596 176.117 0.033 0.000 1.093 349 I CA 0.482 61.811 61.300 0.048 0.000 1.380 349 I CB -0.113 37.910 38.000 0.039 0.000 1.067 349 I HN -0.128 nan 8.210 nan 0.000 0.413 350 V N 1.501 121.407 119.914 -0.013 0.000 2.913 350 V HA -0.141 3.975 4.120 -0.008 0.000 0.260 350 V C 1.464 177.611 176.094 0.088 0.000 1.098 350 V CA 1.645 63.933 62.300 -0.019 0.000 1.121 350 V CB -0.676 31.029 31.823 -0.197 0.000 0.714 350 V HN 0.424 nan 8.190 nan 0.000 0.487 351 N N -0.659 118.109 118.700 0.113 0.000 2.270 351 N HA 0.082 4.817 4.740 -0.008 0.000 0.198 351 N C 0.656 176.212 175.510 0.076 0.000 1.117 351 N CA 0.802 53.925 53.050 0.122 0.000 0.845 351 N CB -0.209 38.355 38.487 0.128 0.000 0.980 351 N HN 0.548 nan 8.380 nan 0.000 0.486 352 C N 1.098 120.439 119.300 0.068 0.000 4.432 352 C HA -0.204 4.252 4.460 -0.008 0.000 0.294 352 C C 0.259 175.277 174.990 0.047 0.000 1.398 352 C CA -0.629 58.427 59.018 0.063 0.000 1.988 352 C CB -2.646 25.131 27.740 0.062 0.000 1.251 352 C HN 0.457 nan 8.230 nan 0.000 0.791 353 D N -0.113 120.306 120.400 0.031 0.000 2.358 353 D HA 0.337 4.973 4.640 -0.008 0.000 0.258 353 D C 0.847 177.132 176.300 -0.024 0.000 1.223 353 D CA -0.203 53.794 54.000 -0.006 0.000 0.886 353 D CB 0.530 41.319 40.800 -0.018 0.000 1.120 353 D HN 0.259 nan 8.370 nan 0.000 0.482 354 L N 5.127 126.331 121.223 -0.032 0.000 2.017 354 L HA -0.094 4.241 4.340 -0.008 0.000 0.208 354 L C 1.934 178.742 176.870 -0.104 0.000 1.073 354 L CA 1.763 56.601 54.840 -0.003 0.000 0.745 354 L CB -0.326 41.798 42.059 0.109 0.000 0.894 354 L HN 0.439 nan 8.230 nan 0.000 0.432 355 K N -1.036 119.196 120.400 -0.280 0.000 2.032 355 K HA -0.157 4.159 4.320 -0.008 0.000 0.209 355 K C 2.120 178.528 176.600 -0.319 0.000 1.048 355 K CA 1.758 57.816 56.287 -0.382 0.000 0.927 355 K CB -0.266 31.965 32.500 -0.448 0.000 0.712 355 K HN 0.317 nan 8.250 nan 0.000 0.441 356 S N 0.273 115.859 115.700 -0.191 0.000 2.368 356 S HA -0.128 4.337 4.470 -0.008 0.000 0.225 356 S C 1.990 176.526 174.600 -0.107 0.000 1.030 356 S CA 1.775 59.903 58.200 -0.119 0.000 0.999 356 S CB -0.343 62.838 63.200 -0.031 0.000 0.844 356 S HN 0.377 nan 8.310 nan 0.000 0.459 357 T N 2.953 117.458 114.554 -0.081 0.000 2.708 357 T HA 0.006 4.352 4.350 -0.008 0.000 0.266 357 T C 1.777 176.389 174.700 -0.146 0.000 1.037 357 T CA 1.035 63.097 62.100 -0.062 0.000 1.146 357 T CB -0.468 68.409 68.868 0.014 0.000 0.865 357 T HN 0.248 nan 8.240 nan 0.000 0.435 358 L N 0.192 121.281 121.223 -0.224 0.000 2.046 358 L HA -0.079 4.257 4.340 -0.008 0.000 0.208 358 L C 2.927 179.483 176.870 -0.523 0.000 1.077 358 L CA 1.351 55.988 54.840 -0.339 0.000 0.747 358 L CB -0.458 41.340 42.059 -0.434 0.000 0.896 358 L HN 0.151 nan 8.230 nan 0.000 0.432 359 R N -0.602 119.495 120.500 -0.672 0.000 2.073 359 R HA -0.142 4.194 4.340 -0.008 0.000 0.234 359 R C 2.270 178.512 176.300 -0.096 0.000 1.134 359 R CA 1.372 57.226 56.100 -0.411 0.000 0.952 359 R CB -0.515 29.608 30.300 -0.295 0.000 0.850 359 R HN 0.139 nan 8.270 nan 0.000 0.433 360 V N 1.305 121.156 119.914 -0.104 0.000 2.295 360 V HA -0.232 3.883 4.120 -0.008 0.000 0.246 360 V C 2.239 178.330 176.094 -0.005 0.000 1.049 360 V CA 1.699 63.969 62.300 -0.050 0.000 1.024 360 V CB -0.378 31.452 31.823 0.012 0.000 0.648 360 V HN 0.302 nan 8.190 nan 0.000 0.447 361 L N -1.494 119.713 121.223 -0.028 0.000 2.093 361 L HA -0.170 4.165 4.340 -0.008 0.000 0.208 361 L C 2.484 179.459 176.870 0.175 0.000 1.085 361 L CA 1.700 56.565 54.840 0.041 0.000 0.755 361 L CB -0.658 41.370 42.059 -0.051 0.000 0.904 361 L HN 0.407 nan 8.230 nan 0.000 0.435 362 Y N 1.382 121.717 120.300 0.058 0.000 2.200 362 Y HA -0.197 4.346 4.550 -0.012 0.000 0.290 362 Y C 2.397 178.379 175.900 0.137 0.000 1.137 362 Y CA 1.446 59.629 58.100 0.138 0.000 1.163 362 Y CB -0.219 38.421 38.460 0.300 0.000 0.988 362 Y HN 0.192 nan 8.280 nan 0.000 0.518 363 N N 0.279 118.987 118.700 0.012 0.000 2.309 363 N HA -0.114 4.621 4.740 -0.008 0.000 0.182 363 N C 1.790 177.259 175.510 -0.069 0.000 1.018 363 N CA 1.340 54.333 53.050 -0.094 0.000 0.876 363 N CB -0.319 38.157 38.487 -0.018 0.000 0.972 363 N HN 0.427 nan 8.380 nan 0.000 0.434 364 L N -0.977 120.278 121.223 0.053 0.000 2.131 364 L HA -0.030 4.306 4.340 -0.008 0.000 0.206 364 L C 2.074 178.944 176.870 0.001 0.000 1.087 364 L CA 0.567 55.545 54.840 0.230 0.000 0.767 364 L CB -0.422 41.858 42.059 0.368 0.000 0.917 364 L HN 0.022 nan 8.230 nan 0.000 0.441 365 F N 1.353 120.999 119.950 -0.507 0.000 2.095 365 F HA -0.261 4.258 4.527 -0.012 0.000 0.298 365 F C 2.479 177.909 175.800 -0.617 0.000 1.104 365 F CA 2.193 59.581 58.000 -1.021 0.000 1.232 365 F CB -0.400 38.178 39.000 -0.704 0.000 0.987 365 F HN -0.037 nan 8.300 nan 0.000 0.475 366 T N 0.074 114.363 114.554 -0.443 0.000 2.759 366 T HA -0.260 4.086 4.350 -0.008 0.000 0.269 366 T C 1.952 176.403 174.700 -0.416 0.000 1.042 366 T CA 1.872 63.707 62.100 -0.441 0.000 1.140 366 T CB -0.328 68.266 68.868 -0.457 0.000 0.864 366 T HN 0.280 nan 8.240 nan 0.000 0.455 367 K N -0.181 119.971 120.400 -0.414 0.000 2.137 367 K HA 0.025 4.341 4.320 -0.008 0.000 0.202 367 K C 0.777 177.006 176.600 -0.619 0.000 1.052 367 K CA 0.792 56.748 56.287 -0.552 0.000 0.961 367 K CB 0.127 32.189 32.500 -0.731 0.000 0.741 367 K HN 0.379 nan 8.250 nan 0.000 0.452 368 Y N 0.658 120.822 120.300 -0.227 0.000 2.660 368 Y HA 0.214 4.762 4.550 -0.004 0.000 0.254 368 Y C 1.237 177.096 175.900 -0.068 0.000 1.176 368 Y CA -0.549 57.499 58.100 -0.086 0.000 1.195 368 Y CB 0.430 38.939 38.460 0.081 0.000 1.190 368 Y HN 0.035 nan 8.280 nan 0.000 0.535 369 R N -0.257 120.048 120.500 -0.326 0.000 2.193 369 R HA -0.125 4.210 4.340 -0.008 0.000 0.229 369 R C 0.484 176.712 176.300 -0.120 0.000 1.110 369 R CA 1.998 57.825 56.100 -0.454 0.000 0.988 369 R CB -0.596 29.100 30.300 -1.007 0.000 0.871 369 R HN 0.373 nan 8.270 nan 0.000 0.458 370 N N 0.466 119.121 118.700 -0.075 0.000 2.299 370 N HA 0.090 4.825 4.740 -0.008 0.000 0.187 370 N C -0.679 174.861 175.510 0.050 0.000 1.099 370 N CA -0.282 52.756 53.050 -0.021 0.000 0.867 370 N CB 0.843 39.296 38.487 -0.056 0.000 0.974 370 N HN -0.093 nan 8.380 nan 0.000 0.477 371 V N 2.559 122.551 119.914 0.130 0.000 2.479 371 V HA -0.003 4.112 4.120 -0.008 0.000 0.281 371 V C 0.755 176.968 176.094 0.199 0.000 1.031 371 V CA 0.128 62.532 62.300 0.175 0.000 1.038 371 V CB 0.496 32.459 31.823 0.232 0.000 0.981 371 V HN 0.186 nan 8.190 nan 0.000 0.478 372 E N 0.000 120.265 120.200 0.109 0.000 2.725 372 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 372 E CA 0.000 56.431 56.400 0.052 0.000 0.976 372 E CB 0.000 29.712 29.700 0.021 0.000 0.812 372 E HN 0.000 nan 8.360 nan 0.000 0.440