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 2vzg_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 0.000 176.327 176.300 0.044 0.000 0.893 247 R CA 0.000 56.123 56.100 0.039 0.000 0.921 247 R CB 0.000 30.321 30.300 0.034 0.000 0.687 248 D N 2.224 122.662 120.400 0.064 0.000 2.744 248 D HA 0.381 5.025 4.640 0.006 0.000 0.304 248 D C 0.478 176.800 176.300 0.036 0.000 1.179 248 D CA -0.152 53.886 54.000 0.063 0.000 1.024 248 D CB 0.614 41.486 40.800 0.119 0.000 1.453 248 D HN 0.405 nan 8.370 nan 0.000 0.529 249 A N -0.711 122.079 122.820 -0.051 0.000 2.024 249 A HA -0.054 4.270 4.320 0.006 0.000 0.220 249 A C 1.764 179.214 177.584 -0.222 0.000 1.164 249 A CA 1.126 53.048 52.037 -0.191 0.000 0.643 249 A CB -1.101 17.683 19.000 -0.359 0.000 0.806 249 A HN 0.460 nan 8.150 nan 0.000 0.451 250 F N 0.464 120.423 119.950 0.014 0.000 2.259 250 F HA -0.090 4.441 4.527 0.006 0.000 0.298 250 F C 2.091 177.993 175.800 0.170 0.000 1.088 250 F CA 1.283 59.340 58.000 0.095 0.000 1.358 250 F CB -0.212 38.826 39.000 0.065 0.000 1.040 250 F HN 0.217 nan 8.300 nan 0.000 0.505 251 D N -0.318 120.222 120.400 0.233 0.000 2.117 251 D HA -0.133 4.510 4.640 0.006 0.000 0.197 251 D C 2.178 178.603 176.300 0.208 0.000 0.987 251 D CA 1.952 56.055 54.000 0.172 0.000 0.829 251 D CB -0.677 40.186 40.800 0.104 0.000 0.961 251 D HN 0.227 nan 8.370 nan 0.000 0.460 252 T N 2.291 116.941 114.554 0.160 0.000 2.788 252 T HA -0.117 4.237 4.350 0.006 0.000 0.268 252 T C 1.866 176.669 174.700 0.172 0.000 1.044 252 T CA 0.208 62.417 62.100 0.181 0.000 1.139 252 T CB -0.197 68.698 68.868 0.045 0.000 0.867 252 T HN 0.042 nan 8.240 nan 0.000 0.454 253 L N 0.770 122.063 121.223 0.117 0.000 1.970 253 L HA -0.044 4.300 4.340 0.006 0.000 0.212 253 L C 2.087 179.009 176.870 0.086 0.000 1.071 253 L CA 1.986 56.863 54.840 0.061 0.000 0.751 253 L CB -1.414 40.663 42.059 0.030 0.000 0.889 253 L HN 0.255 nan 8.230 nan 0.000 0.432 254 F N 0.467 120.448 119.950 0.051 0.000 2.171 254 F HA -0.218 4.310 4.527 0.002 0.000 0.300 254 F C 2.316 178.111 175.800 -0.009 0.000 1.090 254 F CA 1.437 59.457 58.000 0.033 0.000 1.293 254 F CB -0.255 38.773 39.000 0.047 0.000 1.013 254 F HN 0.229 nan 8.300 nan 0.000 0.486 255 D N -1.767 118.730 120.400 0.161 0.000 2.137 255 D HA -0.101 4.542 4.640 0.006 0.000 0.202 255 D C 1.828 177.956 176.300 -0.287 0.000 0.970 255 D CA 1.408 55.360 54.000 -0.079 0.000 0.837 255 D CB -0.260 40.479 40.800 -0.102 0.000 0.981 255 D HN 0.368 nan 8.370 nan 0.000 0.475 256 H N -1.590 117.499 119.070 0.031 0.000 3.046 256 H HA 0.569 5.129 4.556 0.006 0.000 0.262 256 H C 0.083 175.401 175.328 -0.017 0.000 1.044 256 H CA 0.376 56.427 56.048 0.005 0.000 1.209 256 H CB 1.403 31.165 29.762 0.000 0.000 1.507 256 H HN 0.017 nan 8.280 nan 0.000 0.507 257 A N 1.732 124.587 122.820 0.057 0.000 3.106 257 A HA 0.251 4.575 4.320 0.006 0.000 0.227 257 A C -1.936 175.605 177.584 -0.071 0.000 0.920 257 A CA -0.706 51.327 52.037 -0.007 0.000 1.088 257 A CB 0.359 19.351 19.000 -0.015 0.000 1.233 257 A HN -0.030 nan 8.150 nan 0.000 0.503 258 P HA -0.166 nan 4.420 nan 0.000 0.222 258 P C 0.652 177.862 177.300 -0.150 0.000 1.147 258 P CA 1.434 64.429 63.100 -0.174 0.000 0.790 258 P CB 0.009 31.634 31.700 -0.125 0.000 0.780 259 D N -0.277 120.068 120.400 -0.091 0.000 2.378 259 D HA -0.139 4.505 4.640 0.006 0.000 0.222 259 D C 1.187 177.444 176.300 -0.073 0.000 0.980 259 D CA 0.796 54.754 54.000 -0.070 0.000 0.907 259 D CB -0.375 40.398 40.800 -0.044 0.000 0.899 259 D HN 0.104 nan 8.370 nan 0.000 0.527 260 K N 0.063 120.409 120.400 -0.091 0.000 2.374 260 K HA 0.219 4.542 4.320 0.006 0.000 0.196 260 K C 1.999 178.539 176.600 -0.100 0.000 1.023 260 K CA -0.244 55.993 56.287 -0.084 0.000 1.103 260 K CB 0.252 32.704 32.500 -0.080 0.000 0.848 260 K HN 0.250 nan 8.250 nan 0.000 0.528 261 L N 2.196 123.336 121.223 -0.139 0.000 2.127 261 L HA -0.253 4.091 4.340 0.006 0.000 0.211 261 L C 2.131 178.957 176.870 -0.073 0.000 1.089 261 L CA 1.280 56.029 54.840 -0.152 0.000 0.757 261 L CB -0.463 41.448 42.059 -0.248 0.000 0.899 261 L HN 0.302 nan 8.230 nan 0.000 0.434 262 N N -0.044 118.623 118.700 -0.056 0.000 2.069 262 N HA -0.178 4.566 4.740 0.006 0.000 0.191 262 N C 1.695 177.193 175.510 -0.018 0.000 1.031 262 N CA 1.879 54.913 53.050 -0.026 0.000 0.852 262 N CB -1.033 37.441 38.487 -0.022 0.000 1.018 262 N HN 0.185 nan 8.380 nan 0.000 0.423 263 V N 1.290 121.187 119.914 -0.029 0.000 2.287 263 V HA -0.217 3.907 4.120 0.006 0.000 0.248 263 V C 2.780 178.855 176.094 -0.031 0.000 1.053 263 V CA 1.579 63.862 62.300 -0.028 0.000 1.027 263 V CB -0.557 31.243 31.823 -0.038 0.000 0.646 263 V HN 0.173 nan 8.190 nan 0.000 0.447 264 V N -0.284 119.611 119.914 -0.032 0.000 2.255 264 V HA -0.309 3.815 4.120 0.006 0.000 0.247 264 V C 2.410 178.511 176.094 0.011 0.000 1.051 264 V CA 2.276 64.570 62.300 -0.011 0.000 1.018 264 V CB -0.796 31.046 31.823 0.032 0.000 0.641 264 V HN 0.533 nan 8.190 nan 0.000 0.445 265 K N 0.055 120.470 120.400 0.025 0.000 2.026 265 K HA -0.182 4.141 4.320 0.006 0.000 0.208 265 K C 2.283 178.911 176.600 0.047 0.000 1.048 265 K CA 1.491 57.809 56.287 0.052 0.000 0.929 265 K CB -0.284 32.248 32.500 0.053 0.000 0.713 265 K HN 0.404 nan 8.250 nan 0.000 0.439 266 K N 0.328 120.745 120.400 0.027 0.000 2.020 266 K HA -0.154 4.169 4.320 0.006 0.000 0.212 266 K C 2.282 178.898 176.600 0.026 0.000 1.050 266 K CA 2.064 58.369 56.287 0.030 0.000 0.929 266 K CB -0.337 32.174 32.500 0.018 0.000 0.714 266 K HN 0.152 nan 8.250 nan 0.000 0.443 267 T N 1.945 116.488 114.554 -0.019 0.000 2.684 267 T HA -0.117 4.236 4.350 0.006 0.000 0.267 267 T C 1.862 176.514 174.700 -0.081 0.000 1.036 267 T CA 1.215 63.264 62.100 -0.084 0.000 1.148 267 T CB -0.171 68.566 68.868 -0.219 0.000 0.863 267 T HN 0.128 nan 8.240 nan 0.000 0.436 268 L N -0.077 121.115 121.223 -0.052 0.000 2.179 268 L HA 0.113 4.457 4.340 0.006 0.000 0.208 268 L C 2.406 179.409 176.870 0.221 0.000 1.096 268 L CA 0.734 55.615 54.840 0.069 0.000 0.779 268 L CB -0.523 41.575 42.059 0.066 0.000 0.922 268 L HN 0.246 nan 8.230 nan 0.000 0.443 269 I N -0.239 120.431 120.570 0.166 0.000 2.252 269 I HA -0.254 3.920 4.170 0.006 0.000 0.245 269 I C 2.508 178.722 176.117 0.161 0.000 1.102 269 I CA 1.444 62.852 61.300 0.180 0.000 1.385 269 I CB -0.355 37.725 38.000 0.133 0.000 1.064 269 I HN 0.231 nan 8.210 nan 0.000 0.414 270 T N 1.021 115.660 114.554 0.143 0.000 2.708 270 T HA -0.220 4.133 4.350 0.006 0.000 0.266 270 T C 1.650 176.460 174.700 0.184 0.000 1.037 270 T CA 1.600 63.779 62.100 0.132 0.000 1.146 270 T CB -0.445 68.493 68.868 0.116 0.000 0.865 270 T HN 0.305 nan 8.240 nan 0.000 0.435 271 F N 2.934 122.964 119.950 0.134 0.000 2.075 271 F HA -0.166 4.364 4.527 0.005 0.000 0.297 271 F C 2.394 178.342 175.800 0.247 0.000 1.113 271 F CA 1.460 59.599 58.000 0.233 0.000 1.218 271 F CB -0.916 38.302 39.000 0.363 0.000 0.984 271 F HN 0.050 nan 8.300 nan 0.000 0.472 272 V N -0.314 119.612 119.914 0.020 0.000 2.407 272 V HA -0.262 3.861 4.120 0.006 0.000 0.248 272 V C 2.093 178.155 176.094 -0.054 0.000 1.055 272 V CA 2.352 64.605 62.300 -0.077 0.000 1.049 272 V CB -1.231 30.753 31.823 0.268 0.000 0.662 272 V HN 0.408 nan 8.190 nan 0.000 0.455 273 N N 0.814 119.512 118.700 -0.004 0.000 2.270 273 N HA -0.112 4.632 4.740 0.006 0.000 0.181 273 N C 1.796 177.240 175.510 -0.109 0.000 1.016 273 N CA 1.714 54.742 53.050 -0.037 0.000 0.870 273 N CB -0.427 38.062 38.487 0.003 0.000 0.979 273 N HN 0.684 nan 8.380 nan 0.000 0.431 274 K N 0.317 120.614 120.400 -0.172 0.000 2.074 274 K HA -0.182 4.141 4.320 0.006 0.000 0.209 274 K C 1.503 177.838 176.600 -0.443 0.000 1.048 274 K CA 1.368 57.469 56.287 -0.309 0.000 0.926 274 K CB 0.040 32.304 32.500 -0.394 0.000 0.713 274 K HN 0.351 nan 8.250 nan 0.000 0.444 275 H N -0.067 118.885 119.070 -0.197 0.000 2.370 275 H HA 0.007 4.566 4.556 0.004 0.000 0.304 275 H C 2.288 177.521 175.328 -0.158 0.000 1.055 275 H CA 1.121 57.053 56.048 -0.193 0.000 1.373 275 H CB -0.182 29.405 29.762 -0.292 0.000 1.423 275 H HN 0.149 nan 8.280 nan 0.000 0.533 276 L N 1.102 122.285 121.223 -0.067 0.000 2.127 276 L HA -0.186 4.158 4.340 0.006 0.000 0.211 276 L C 2.019 178.814 176.870 -0.125 0.000 1.089 276 L CA 0.743 55.502 54.840 -0.134 0.000 0.757 276 L CB -0.374 41.562 42.059 -0.205 0.000 0.899 276 L HN 0.188 nan 8.230 nan 0.000 0.434 277 N N 0.503 119.142 118.700 -0.101 0.000 2.272 277 N HA -0.170 4.573 4.740 0.006 0.000 0.185 277 N C 1.609 177.081 175.510 -0.063 0.000 1.014 277 N CA 1.089 54.092 53.050 -0.079 0.000 0.870 277 N CB -0.137 38.307 38.487 -0.071 0.000 0.975 277 N HN 0.382 nan 8.380 nan 0.000 0.433 278 K N 0.139 120.503 120.400 -0.060 0.000 2.283 278 K HA 0.044 4.368 4.320 0.006 0.000 0.202 278 K C 0.949 177.532 176.600 -0.029 0.000 1.048 278 K CA 0.624 56.888 56.287 -0.037 0.000 0.948 278 K CB 0.075 32.561 32.500 -0.023 0.000 0.742 278 K HN 0.221 nan 8.250 nan 0.000 0.458 279 L N 0.988 122.184 121.223 -0.045 0.000 2.741 279 L HA 0.149 4.492 4.340 0.006 0.000 0.237 279 L C -0.455 176.389 176.870 -0.043 0.000 1.178 279 L CA -0.353 54.464 54.840 -0.038 0.000 0.973 279 L CB -0.323 41.705 42.059 -0.052 0.000 1.255 279 L HN 0.161 nan 8.230 nan 0.000 0.498 280 N N 0.965 119.638 118.700 -0.044 0.000 2.735 280 N HA -0.172 4.572 4.740 0.006 0.000 0.248 280 N C -0.588 174.889 175.510 -0.055 0.000 1.083 280 N CA 0.980 54.008 53.050 -0.036 0.000 0.703 280 N CB -1.405 37.074 38.487 -0.013 0.000 1.005 280 N HN 0.366 nan 8.380 nan 0.000 0.550 281 L N -0.040 121.116 121.223 -0.113 0.000 2.333 281 L HA 0.603 4.947 4.340 0.006 0.000 0.269 281 L C 0.504 177.273 176.870 -0.168 0.000 1.010 281 L CA -0.766 53.958 54.840 -0.194 0.000 0.818 281 L CB 2.036 43.821 42.059 -0.457 0.000 1.306 281 L HN 0.205 nan 8.230 nan 0.000 0.430 282 E N 0.505 120.632 120.200 -0.121 0.000 2.413 282 E HA 0.692 5.046 4.350 0.006 0.000 0.277 282 E C -1.900 174.715 176.600 0.025 0.000 0.958 282 E CA -0.874 55.493 56.400 -0.054 0.000 0.779 282 E CB 2.525 32.218 29.700 -0.013 0.000 1.278 282 E HN 0.176 nan 8.360 nan 0.000 0.456 283 V N 1.534 121.467 119.914 0.032 0.000 2.540 283 V HA 0.348 4.472 4.120 0.006 0.000 0.302 283 V C 0.529 176.655 176.094 0.053 0.000 1.035 283 V CA 0.161 62.489 62.300 0.046 0.000 0.873 283 V CB 1.779 33.616 31.823 0.023 0.000 0.992 283 V HN 1.027 nan 8.190 nan 0.000 0.428 284 T N -0.300 114.278 114.554 0.040 0.000 2.971 284 T HA 0.332 4.686 4.350 0.006 0.000 0.252 284 T C 0.252 174.983 174.700 0.051 0.000 1.022 284 T CA -0.033 62.093 62.100 0.043 0.000 0.980 284 T CB 0.454 69.340 68.868 0.030 0.000 1.044 284 T HN 0.462 nan 8.240 nan 0.000 0.501 285 E N 1.075 121.304 120.200 0.049 0.000 2.361 285 E HA 0.380 4.734 4.350 0.006 0.000 0.270 285 E C 0.434 177.091 176.600 0.096 0.000 0.911 285 E CA -0.228 56.210 56.400 0.064 0.000 0.818 285 E CB 1.911 31.636 29.700 0.041 0.000 1.332 285 E HN 0.214 nan 8.360 nan 0.000 0.402 286 L N 1.267 122.586 121.223 0.161 0.000 2.201 286 L HA -0.165 4.178 4.340 0.006 0.000 0.212 286 L C 1.583 178.592 176.870 0.233 0.000 1.105 286 L CA 1.063 56.066 54.840 0.270 0.000 0.775 286 L CB -0.118 42.092 42.059 0.253 0.000 0.913 286 L HN 0.346 nan 8.230 nan 0.000 0.440 287 E N -0.097 120.192 120.200 0.149 0.000 2.153 287 E HA -0.174 4.179 4.350 0.006 0.000 0.194 287 E C 2.038 178.701 176.600 0.104 0.000 0.988 287 E CA 2.002 58.476 56.400 0.123 0.000 0.811 287 E CB -0.095 29.662 29.700 0.094 0.000 0.746 287 E HN 0.599 nan 8.360 nan 0.000 0.466 288 T N -4.097 110.504 114.554 0.077 0.000 2.964 288 T HA 0.104 4.458 4.350 0.006 0.000 0.250 288 T C 1.558 176.248 174.700 -0.016 0.000 0.982 288 T CA -0.293 61.827 62.100 0.034 0.000 0.959 288 T CB 0.022 68.895 68.868 0.010 0.000 1.141 288 T HN -0.074 nan 8.240 nan 0.000 0.494 289 Q N -0.196 119.564 119.800 -0.066 0.000 2.451 289 Q HA 0.306 4.650 4.340 0.006 0.000 0.206 289 Q C 0.452 176.172 176.000 -0.468 0.000 0.947 289 Q CA 0.607 56.246 55.803 -0.273 0.000 0.937 289 Q CB -0.140 28.424 28.738 -0.291 0.000 1.025 289 Q HN 0.545 nan 8.270 nan 0.000 0.511 290 F N -1.119 118.825 119.950 -0.010 0.000 2.721 290 F HA 0.276 4.815 4.527 0.021 0.000 0.301 290 F C 1.876 177.660 175.800 -0.026 0.000 1.096 290 F CA 0.054 58.056 58.000 0.004 0.000 1.308 290 F CB 0.103 39.144 39.000 0.068 0.000 1.086 290 F HN 0.008 nan 8.300 nan 0.000 0.587 291 A N 0.656 123.529 122.820 0.089 0.000 1.972 291 A HA -0.227 4.096 4.320 0.006 0.000 0.219 291 A C 1.763 179.340 177.584 -0.011 0.000 1.169 291 A CA 2.096 54.159 52.037 0.044 0.000 0.635 291 A CB -0.765 18.254 19.000 0.032 0.000 0.810 291 A HN 0.417 nan 8.150 nan 0.000 0.446 292 D N -2.444 117.933 120.400 -0.039 0.000 2.349 292 D HA 0.271 4.915 4.640 0.006 0.000 0.224 292 D C 1.237 177.533 176.300 -0.008 0.000 1.029 292 D CA 1.003 54.975 54.000 -0.045 0.000 0.879 292 D CB -0.538 40.226 40.800 -0.059 0.000 0.906 292 D HN 0.721 nan 8.370 nan 0.000 0.528 293 G N -0.345 108.466 108.800 0.018 0.000 2.245 293 G HA2 -0.385 3.578 3.960 0.006 0.000 0.264 293 G HA3 -0.385 3.578 3.960 0.006 0.000 0.264 293 G C 1.202 176.161 174.900 0.098 0.000 0.985 293 G CA 0.510 45.639 45.100 0.048 0.000 0.625 293 G HN 0.350 nan 8.290 nan 0.000 0.536 294 V N 0.350 120.332 119.914 0.112 0.000 2.261 294 V HA -0.183 3.940 4.120 0.006 0.000 0.246 294 V C 2.366 178.623 176.094 0.272 0.000 1.047 294 V CA 2.447 64.873 62.300 0.210 0.000 1.015 294 V CB -0.762 31.186 31.823 0.209 0.000 0.642 294 V HN 0.433 nan 8.190 nan 0.000 0.446 295 Y N 0.057 120.400 120.300 0.071 0.000 2.274 295 Y HA -0.127 4.423 4.550 -0.000 0.000 0.290 295 Y C 2.344 178.349 175.900 0.176 0.000 1.145 295 Y CA 0.635 58.791 58.100 0.093 0.000 1.203 295 Y CB -1.036 37.407 38.460 -0.029 0.000 0.984 295 Y HN 0.193 nan 8.280 nan 0.000 0.533 296 L N -1.440 120.009 121.223 0.378 0.000 2.046 296 L HA -0.205 4.138 4.340 0.006 0.000 0.208 296 L C 2.368 179.236 176.870 -0.003 0.000 1.077 296 L CA 0.884 55.838 54.840 0.191 0.000 0.747 296 L CB -0.851 41.299 42.059 0.152 0.000 0.896 296 L HN 0.011 nan 8.230 nan 0.000 0.432 297 V N 0.144 119.998 119.914 -0.101 0.000 2.295 297 V HA -0.285 3.838 4.120 0.006 0.000 0.246 297 V C 2.401 178.318 176.094 -0.296 0.000 1.049 297 V CA 1.677 63.771 62.300 -0.343 0.000 1.024 297 V CB -0.372 31.061 31.823 -0.650 0.000 0.648 297 V HN 0.333 nan 8.190 nan 0.000 0.447 298 L N -0.795 120.323 121.223 -0.174 0.000 2.046 298 L HA -0.191 4.153 4.340 0.006 0.000 0.208 298 L C 2.469 179.285 176.870 -0.091 0.000 1.077 298 L CA 1.246 56.027 54.840 -0.098 0.000 0.747 298 L CB -0.630 41.430 42.059 0.002 0.000 0.896 298 L HN 0.344 nan 8.230 nan 0.000 0.432 299 L N -0.611 120.574 121.223 -0.064 0.000 2.046 299 L HA -0.217 4.126 4.340 0.006 0.000 0.208 299 L C 2.517 179.275 176.870 -0.186 0.000 1.077 299 L CA 1.809 56.588 54.840 -0.102 0.000 0.747 299 L CB -0.375 41.665 42.059 -0.031 0.000 0.896 299 L HN 0.152 nan 8.230 nan 0.000 0.432 300 M N -0.562 118.932 119.600 -0.177 0.000 2.117 300 M HA -0.057 4.427 4.480 0.006 0.000 0.262 300 M C 2.331 178.531 176.300 -0.167 0.000 1.065 300 M CA 1.594 56.770 55.300 -0.208 0.000 1.114 300 M CB -2.313 30.172 32.600 -0.192 0.000 1.361 300 M HN 0.396 nan 8.290 nan 0.000 0.408 301 G N -0.037 108.681 108.800 -0.138 0.000 2.422 301 G HA2 -0.163 3.800 3.960 0.006 0.000 0.218 301 G HA3 -0.163 3.800 3.960 0.006 0.000 0.218 301 G C 1.784 176.658 174.900 -0.043 0.000 1.146 301 G CA 0.440 45.513 45.100 -0.045 0.000 0.769 301 G HN 0.373 nan 8.290 nan 0.000 0.547 302 L N -0.209 120.959 121.223 -0.091 0.000 1.976 302 L HA -0.009 4.334 4.340 0.006 0.000 0.209 302 L C 2.942 179.716 176.870 -0.162 0.000 1.071 302 L CA 1.033 55.815 54.840 -0.096 0.000 0.746 302 L CB -0.229 41.765 42.059 -0.108 0.000 0.890 302 L HN 0.205 nan 8.230 nan 0.000 0.432 303 L N -0.926 120.115 121.223 -0.302 0.000 2.131 303 L HA -0.183 4.161 4.340 0.006 0.000 0.210 303 L C 2.115 178.801 176.870 -0.306 0.000 1.092 303 L CA 0.951 55.511 54.840 -0.466 0.000 0.759 303 L CB -0.334 41.153 42.059 -0.953 0.000 0.903 303 L HN 0.283 nan 8.230 nan 0.000 0.435 304 E N -0.275 119.797 120.200 -0.213 0.000 2.481 304 E HA 0.103 4.456 4.350 0.006 0.000 0.198 304 E C 1.278 177.739 176.600 -0.232 0.000 1.027 304 E CA 0.644 56.965 56.400 -0.131 0.000 0.900 304 E CB 0.662 30.355 29.700 -0.012 0.000 0.993 304 E HN 0.405 nan 8.360 nan 0.000 0.482 305 G N 1.537 110.244 108.800 -0.155 0.000 2.198 305 G HA2 -0.313 3.650 3.960 0.006 0.000 0.260 305 G HA3 -0.313 3.650 3.960 0.006 0.000 0.260 305 G C -0.208 174.603 174.900 -0.150 0.000 1.025 305 G CA 0.228 45.247 45.100 -0.135 0.000 0.769 305 G HN 0.287 nan 8.290 nan 0.000 0.507 306 Y N -0.759 119.549 120.300 0.015 0.000 2.320 306 Y HA 0.508 5.061 4.550 0.005 0.000 0.334 306 Y C 0.735 176.689 175.900 0.091 0.000 1.055 306 Y CA -1.350 56.778 58.100 0.048 0.000 1.143 306 Y CB 0.889 39.346 38.460 -0.006 0.000 1.193 306 Y HN 0.241 nan 8.280 nan 0.000 0.477 307 F N 4.663 124.728 119.950 0.193 0.000 2.471 307 F HA 0.416 4.946 4.527 0.006 0.000 0.365 307 F C -0.852 175.040 175.800 0.153 0.000 1.095 307 F CA -0.862 57.219 58.000 0.135 0.000 1.174 307 F CB 0.203 39.269 39.000 0.109 0.000 1.105 307 F HN 0.116 nan 8.300 nan 0.000 0.535 308 V N 8.855 128.528 119.914 -0.401 0.000 2.364 308 V HA 0.306 4.430 4.120 0.006 0.000 0.272 308 V C -1.994 173.747 176.094 -0.587 0.000 1.036 308 V CA -1.683 60.397 62.300 -0.367 0.000 0.880 308 V CB 0.673 32.409 31.823 -0.144 0.000 0.991 308 V HN 0.679 nan 8.190 nan 0.000 0.460 309 P HA 0.280 nan 4.420 nan 0.000 0.275 309 P C 0.970 178.241 177.300 -0.048 0.000 1.228 309 P CA -0.360 62.493 63.100 -0.411 0.000 0.786 309 P CB 0.918 32.521 31.700 -0.162 0.000 0.927 310 L N 1.269 122.466 121.223 -0.043 0.000 2.191 310 L HA -0.200 4.143 4.340 0.006 0.000 0.212 310 L C 2.258 178.942 176.870 -0.310 0.000 1.103 310 L CA 1.519 56.219 54.840 -0.234 0.000 0.769 310 L CB -0.878 41.080 42.059 -0.169 0.000 0.908 310 L HN 0.614 nan 8.230 nan 0.000 0.438 311 H N -0.777 118.166 119.070 -0.213 0.000 2.545 311 H HA -0.057 4.503 4.556 0.006 0.000 0.282 311 H C 1.877 177.026 175.328 -0.298 0.000 1.020 311 H CA 1.211 57.118 56.048 -0.236 0.000 1.243 311 H CB 0.102 29.779 29.762 -0.142 0.000 1.377 311 H HN 0.108 nan 8.280 nan 0.000 0.581 312 S N -0.226 115.156 115.700 -0.531 0.000 2.575 312 S HA 0.192 4.666 4.470 0.006 0.000 0.215 312 S C -0.276 174.002 174.600 -0.537 0.000 0.966 312 S CA 0.212 58.028 58.200 -0.639 0.000 0.911 312 S CB -0.141 62.804 63.200 -0.425 0.000 0.780 312 S HN 0.569 nan 8.310 nan 0.000 0.514 313 F N -2.116 117.465 119.950 -0.615 0.000 3.090 313 F HA 0.668 5.197 4.527 0.002 0.000 0.324 313 F C -2.029 173.408 175.800 -0.604 0.000 1.189 313 F CA -1.955 55.729 58.000 -0.527 0.000 0.907 313 F CB 0.673 39.615 39.000 -0.098 0.000 1.445 313 F HN -0.210 nan 8.300 nan 0.000 0.500 314 F N 2.446 122.339 119.950 -0.095 0.000 2.347 314 F HA 0.443 4.972 4.527 0.004 0.000 0.366 314 F C 0.691 176.387 175.800 -0.173 0.000 1.107 314 F CA -0.633 57.254 58.000 -0.187 0.000 1.058 314 F CB 1.596 40.559 39.000 -0.062 0.000 1.236 314 F HN 0.536 nan 8.300 nan 0.000 0.456 315 L N 2.514 123.582 121.223 -0.260 0.000 2.141 315 L HA -0.032 4.311 4.340 0.006 0.000 0.209 315 L C 1.414 178.316 176.870 0.053 0.000 1.094 315 L CA 1.743 56.522 54.840 -0.103 0.000 0.763 315 L CB -0.269 41.677 42.059 -0.189 0.000 0.908 315 L HN 0.637 nan 8.230 nan 0.000 0.437 316 T N -1.673 112.910 114.554 0.049 0.000 3.466 316 T HA 0.452 4.805 4.350 0.006 0.000 0.297 316 T C -2.504 172.218 174.700 0.037 0.000 1.640 316 T CA -1.616 60.508 62.100 0.040 0.000 1.631 316 T CB 0.039 68.919 68.868 0.020 0.000 0.928 316 T HN 0.058 nan 8.240 nan 0.000 0.688 317 P HA 0.272 nan 4.420 nan 0.000 0.271 317 P C -0.305 176.953 177.300 -0.071 0.000 1.216 317 P CA 0.050 63.126 63.100 -0.041 0.000 0.776 317 P CB 0.979 32.662 31.700 -0.028 0.000 0.881 318 D N -0.382 119.947 120.400 -0.118 0.000 2.503 318 D HA 0.082 4.725 4.640 0.006 0.000 0.218 318 D C -0.109 176.146 176.300 -0.076 0.000 1.183 318 D CA -0.303 53.650 54.000 -0.079 0.000 0.827 318 D CB -0.051 40.709 40.800 -0.067 0.000 1.034 318 D HN 0.300 nan 8.370 nan 0.000 0.510 319 S N -1.778 113.861 115.700 -0.101 0.000 2.579 319 S HA 0.397 4.871 4.470 0.006 0.000 0.272 319 S C 0.267 174.860 174.600 -0.013 0.000 1.141 319 S CA -0.896 57.276 58.200 -0.047 0.000 0.843 319 S CB 0.723 63.877 63.200 -0.077 0.000 1.122 319 S HN -0.112 nan 8.310 nan 0.000 0.468 320 F N 2.003 121.902 119.950 -0.085 0.000 2.091 320 F HA -0.098 4.431 4.527 0.003 0.000 0.299 320 F C 2.075 177.826 175.800 -0.081 0.000 1.103 320 F CA 2.511 60.470 58.000 -0.069 0.000 1.228 320 F CB -0.520 38.448 39.000 -0.052 0.000 0.984 320 F HN 0.782 nan 8.300 nan 0.000 0.477 321 E N 0.325 120.519 120.200 -0.010 0.000 2.070 321 E HA -0.271 4.082 4.350 0.006 0.000 0.197 321 E C 2.226 178.689 176.600 -0.229 0.000 1.004 321 E CA 1.988 58.322 56.400 -0.109 0.000 0.805 321 E CB -0.573 29.106 29.700 -0.035 0.000 0.744 321 E HN 0.583 nan 8.360 nan 0.000 0.451 322 Q N 0.256 119.863 119.800 -0.322 0.000 2.084 322 Q HA -0.150 4.194 4.340 0.006 0.000 0.202 322 Q C 2.057 177.943 176.000 -0.190 0.000 0.978 322 Q CA 1.371 56.879 55.803 -0.492 0.000 0.844 322 Q CB -0.126 28.131 28.738 -0.801 0.000 0.898 322 Q HN 0.217 nan 8.270 nan 0.000 0.426 323 K N -0.068 120.207 120.400 -0.208 0.000 2.057 323 K HA -0.092 4.232 4.320 0.006 0.000 0.206 323 K C 2.090 178.552 176.600 -0.230 0.000 1.050 323 K CA 1.180 57.364 56.287 -0.171 0.000 0.935 323 K CB -0.042 32.344 32.500 -0.190 0.000 0.715 323 K HN 0.013 nan 8.250 nan 0.000 0.439 324 V N 2.012 121.698 119.914 -0.380 0.000 2.343 324 V HA -0.231 3.893 4.120 0.006 0.000 0.247 324 V C 2.210 178.195 176.094 -0.181 0.000 1.051 324 V CA 1.557 63.641 62.300 -0.360 0.000 1.036 324 V CB -0.426 31.131 31.823 -0.445 0.000 0.654 324 V HN 0.267 nan 8.190 nan 0.000 0.451 325 L N -0.013 121.161 121.223 -0.080 0.000 2.046 325 L HA -0.169 4.175 4.340 0.006 0.000 0.208 325 L C 2.508 179.440 176.870 0.103 0.000 1.077 325 L CA 1.463 56.331 54.840 0.047 0.000 0.747 325 L CB -0.749 41.418 42.059 0.179 0.000 0.896 325 L HN 0.367 nan 8.230 nan 0.000 0.432 326 N N 0.077 118.864 118.700 0.145 0.000 2.043 326 N HA -0.175 4.569 4.740 0.006 0.000 0.193 326 N C 1.861 177.386 175.510 0.025 0.000 1.037 326 N CA 1.924 55.080 53.050 0.176 0.000 0.851 326 N CB -0.673 37.930 38.487 0.194 0.000 1.027 326 N HN 0.352 nan 8.380 nan 0.000 0.422 327 V N -2.027 117.811 119.914 -0.128 0.000 2.626 327 V HA -0.038 4.086 4.120 0.006 0.000 0.252 327 V C 2.312 178.063 176.094 -0.572 0.000 1.067 327 V CA 1.928 64.014 62.300 -0.356 0.000 1.081 327 V CB -0.693 30.861 31.823 -0.448 0.000 0.686 327 V HN 0.171 nan 8.190 nan 0.000 0.468 328 S N -0.124 115.389 115.700 -0.312 0.000 2.387 328 S HA -0.094 4.380 4.470 0.006 0.000 0.226 328 S C 1.717 176.339 174.600 0.037 0.000 1.026 328 S CA 1.418 59.513 58.200 -0.176 0.000 0.972 328 S CB -0.542 62.623 63.200 -0.058 0.000 0.814 328 S HN 0.712 nan 8.310 nan 0.000 0.477 329 F N 2.637 122.528 119.950 -0.098 0.000 2.186 329 F HA 0.154 4.683 4.527 0.004 0.000 0.299 329 F C 2.253 178.018 175.800 -0.059 0.000 1.090 329 F CA 0.882 58.839 58.000 -0.070 0.000 1.307 329 F CB -1.099 37.851 39.000 -0.084 0.000 1.019 329 F HN 0.239 nan 8.300 nan 0.000 0.489 330 A N 0.102 122.828 122.820 -0.157 0.000 1.902 330 A HA -0.172 4.151 4.320 0.006 0.000 0.217 330 A C 2.134 179.751 177.584 0.054 0.000 1.181 330 A CA 1.586 53.515 52.037 -0.181 0.000 0.623 330 A CB -1.374 17.579 19.000 -0.078 0.000 0.818 330 A HN 0.365 nan 8.150 nan 0.000 0.443 331 F N 0.045 119.938 119.950 -0.094 0.000 2.134 331 F HA -0.102 4.428 4.527 0.005 0.000 0.299 331 F C 2.313 178.073 175.800 -0.068 0.000 1.097 331 F CA 1.017 58.981 58.000 -0.060 0.000 1.264 331 F CB -1.098 37.889 39.000 -0.023 0.000 1.001 331 F HN 0.473 nan 8.300 nan 0.000 0.479 332 E N 0.527 120.805 120.200 0.130 0.000 2.058 332 E HA -0.220 4.133 4.350 0.006 0.000 0.194 332 E C 2.338 178.901 176.600 -0.061 0.000 0.997 332 E CA 1.300 57.727 56.400 0.044 0.000 0.801 332 E CB -0.246 29.513 29.700 0.099 0.000 0.746 332 E HN 0.352 nan 8.360 nan 0.000 0.450 333 L N 0.029 121.124 121.223 -0.213 0.000 2.046 333 L HA -0.223 4.121 4.340 0.006 0.000 0.208 333 L C 2.762 179.586 176.870 -0.078 0.000 1.077 333 L CA 1.130 55.828 54.840 -0.238 0.000 0.747 333 L CB -0.383 41.421 42.059 -0.426 0.000 0.896 333 L HN 0.309 nan 8.230 nan 0.000 0.432 334 M N -0.850 118.728 119.600 -0.037 0.000 2.082 334 M HA -0.281 4.203 4.480 0.006 0.000 0.258 334 M C 2.342 178.651 176.300 0.015 0.000 1.069 334 M CA 1.901 57.208 55.300 0.012 0.000 1.102 334 M CB -0.421 32.176 32.600 -0.005 0.000 1.336 334 M HN 0.274 nan 8.290 nan 0.000 0.404 335 Q N -0.012 119.788 119.800 -0.000 0.000 2.167 335 Q HA -0.160 4.183 4.340 0.006 0.000 0.202 335 Q C 1.467 177.478 176.000 0.018 0.000 0.970 335 Q CA 1.015 56.819 55.803 0.002 0.000 0.855 335 Q CB -0.198 28.541 28.738 0.002 0.000 0.911 335 Q HN 0.497 nan 8.270 nan 0.000 0.438 336 D N 0.138 120.548 120.400 0.018 0.000 2.218 336 D HA -0.099 4.545 4.640 0.006 0.000 0.204 336 D C 1.718 178.084 176.300 0.109 0.000 0.976 336 D CA 1.238 55.264 54.000 0.045 0.000 0.853 336 D CB -0.327 40.469 40.800 -0.006 0.000 0.939 336 D HN 0.379 nan 8.370 nan 0.000 0.481 337 G N -0.740 108.125 108.800 0.109 0.000 2.920 337 G HA2 0.251 4.214 3.960 0.006 0.000 0.208 337 G HA3 0.251 4.214 3.960 0.006 0.000 0.208 337 G C 1.123 176.071 174.900 0.081 0.000 1.159 337 G CA 0.414 45.605 45.100 0.150 0.000 0.784 337 G HN 0.437 nan 8.290 nan 0.000 0.535 338 G N -0.660 108.163 108.800 0.038 0.000 2.140 338 G HA2 -0.188 3.775 3.960 0.006 0.000 0.211 338 G HA3 -0.188 3.775 3.960 0.006 0.000 0.211 338 G C -0.022 174.857 174.900 -0.036 0.000 1.013 338 G CA -0.262 44.835 45.100 -0.005 0.000 0.705 338 G HN 0.274 nan 8.290 nan 0.000 0.508 339 L N 0.674 121.879 121.223 -0.029 0.000 2.325 339 L HA 0.470 4.813 4.340 0.006 0.000 0.278 339 L C 0.947 177.785 176.870 -0.053 0.000 1.023 339 L CA -0.588 54.220 54.840 -0.054 0.000 0.811 339 L CB 1.220 43.245 42.059 -0.055 0.000 1.249 339 L HN 0.272 nan 8.230 nan 0.000 0.431 340 E N 1.971 122.137 120.200 -0.056 0.000 2.442 340 E HA -0.072 4.281 4.350 0.006 0.000 0.262 340 E C 0.109 176.661 176.600 -0.079 0.000 1.004 340 E CA 0.126 56.495 56.400 -0.052 0.000 0.928 340 E CB 0.668 30.342 29.700 -0.042 0.000 0.937 340 E HN 0.289 nan 8.360 nan 0.000 0.446 341 K N 4.114 124.472 120.400 -0.071 0.000 2.510 341 K HA -0.081 4.242 4.320 0.006 0.000 0.272 341 K C -2.338 174.161 176.600 -0.169 0.000 1.025 341 K CA -0.736 55.491 56.287 -0.100 0.000 1.134 341 K CB 0.126 32.596 32.500 -0.050 0.000 0.827 341 K HN 0.083 nan 8.250 nan 0.000 0.485 342 P HA -0.035 nan 4.420 nan 0.000 0.267 342 P C -0.123 177.026 177.300 -0.251 0.000 1.200 342 P CA 0.005 62.847 63.100 -0.431 0.000 0.772 342 P CB 0.620 31.676 31.700 -1.073 0.000 0.855 343 K N 1.834 122.134 120.400 -0.166 0.000 2.057 343 K HA -0.003 4.321 4.320 0.006 0.000 0.206 343 K C -1.277 175.301 176.600 -0.037 0.000 1.050 343 K CA 1.084 57.325 56.287 -0.075 0.000 0.935 343 K CB -1.514 30.960 32.500 -0.044 0.000 0.715 343 K HN 0.556 nan 8.250 nan 0.000 0.439 344 P HA 0.073 nan 4.420 nan 0.000 0.274 344 P C -0.477 176.938 177.300 0.192 0.000 1.237 344 P CA -0.122 63.019 63.100 0.070 0.000 0.793 344 P CB 0.590 32.352 31.700 0.102 0.000 0.977 345 R N 2.740 123.342 120.500 0.170 0.000 2.539 345 R HA 0.151 4.495 4.340 0.006 0.000 0.275 345 R C -1.663 174.747 176.300 0.183 0.000 1.077 345 R CA -1.783 54.429 56.100 0.187 0.000 1.097 345 R CB -0.496 29.867 30.300 0.105 0.000 1.018 345 R HN 0.351 nan 8.270 nan 0.000 0.483 346 P HA -0.177 nan 4.420 nan 0.000 0.217 346 P C 0.514 177.732 177.300 -0.136 0.000 1.151 346 P CA 1.377 64.336 63.100 -0.235 0.000 0.849 346 P CB 0.339 31.851 31.700 -0.314 0.000 0.787 347 E N -0.652 119.522 120.200 -0.043 0.000 2.160 347 E HA -0.188 4.166 4.350 0.006 0.000 0.195 347 E C 1.699 178.347 176.600 0.080 0.000 0.991 347 E CA 1.243 57.664 56.400 0.035 0.000 0.810 347 E CB -0.808 29.002 29.700 0.182 0.000 0.742 347 E HN 0.336 nan 8.360 nan 0.000 0.466 348 D N 0.047 120.490 120.400 0.071 0.000 2.144 348 D HA -0.133 4.511 4.640 0.006 0.000 0.199 348 D C 1.797 178.133 176.300 0.060 0.000 0.984 348 D CA 0.767 54.808 54.000 0.069 0.000 0.834 348 D CB -0.044 40.794 40.800 0.064 0.000 0.955 348 D HN 0.164 nan 8.370 nan 0.000 0.465 349 I N 0.849 121.449 120.570 0.050 0.000 2.252 349 I HA -0.160 4.014 4.170 0.006 0.000 0.245 349 I C 2.522 178.654 176.117 0.025 0.000 1.102 349 I CA 0.618 61.945 61.300 0.045 0.000 1.385 349 I CB -1.053 36.964 38.000 0.027 0.000 1.064 349 I HN -0.092 nan 8.210 nan 0.000 0.414 350 V N 1.498 121.398 119.914 -0.022 0.000 2.490 350 V HA -0.197 3.926 4.120 0.006 0.000 0.250 350 V C 1.716 177.861 176.094 0.085 0.000 1.061 350 V CA 1.412 63.694 62.300 -0.030 0.000 1.064 350 V CB -0.832 30.851 31.823 -0.234 0.000 0.670 350 V HN 0.424 nan 8.190 nan 0.000 0.461 351 N N -1.162 117.611 118.700 0.121 0.000 2.449 351 N HA 0.018 4.761 4.740 0.006 0.000 0.191 351 N C 0.735 176.292 175.510 0.078 0.000 1.161 351 N CA 0.526 53.651 53.050 0.124 0.000 0.863 351 N CB -0.292 38.269 38.487 0.122 0.000 0.980 351 N HN 0.498 nan 8.380 nan 0.000 0.458 352 C N 0.909 120.251 119.300 0.071 0.000 4.432 352 C HA -0.217 4.247 4.460 0.006 0.000 0.294 352 C C 0.264 175.290 174.990 0.060 0.000 1.398 352 C CA -0.566 58.493 59.018 0.069 0.000 1.988 352 C CB -2.637 25.141 27.740 0.064 0.000 1.251 352 C HN 0.480 nan 8.230 nan 0.000 0.791 353 D N -0.104 120.323 120.400 0.045 0.000 2.363 353 D HA 0.300 4.944 4.640 0.006 0.000 0.263 353 D C 0.893 177.200 176.300 0.011 0.000 1.258 353 D CA -0.161 53.847 54.000 0.013 0.000 0.907 353 D CB 0.479 41.274 40.800 -0.008 0.000 1.107 353 D HN 0.293 nan 8.370 nan 0.000 0.495 354 L N 5.083 126.325 121.223 0.031 0.000 2.046 354 L HA -0.112 4.231 4.340 0.006 0.000 0.208 354 L C 1.906 178.803 176.870 0.045 0.000 1.077 354 L CA 1.761 56.663 54.840 0.103 0.000 0.747 354 L CB -0.314 41.897 42.059 0.252 0.000 0.896 354 L HN 0.429 nan 8.230 nan 0.000 0.432 355 K N -0.964 119.333 120.400 -0.173 0.000 2.044 355 K HA -0.166 4.158 4.320 0.006 0.000 0.210 355 K C 2.094 178.564 176.600 -0.217 0.000 1.049 355 K CA 1.832 57.940 56.287 -0.298 0.000 0.927 355 K CB -0.295 31.888 32.500 -0.527 0.000 0.713 355 K HN 0.335 nan 8.250 nan 0.000 0.443 356 S N 0.303 115.917 115.700 -0.143 0.000 2.356 356 S HA -0.131 4.342 4.470 0.006 0.000 0.223 356 S C 2.027 176.580 174.600 -0.079 0.000 1.032 356 S CA 1.788 59.933 58.200 -0.092 0.000 1.005 356 S CB -0.392 62.799 63.200 -0.014 0.000 0.867 356 S HN 0.365 nan 8.310 nan 0.000 0.449 357 T N 3.056 117.590 114.554 -0.034 0.000 2.720 357 T HA 0.001 4.354 4.350 0.006 0.000 0.268 357 T C 1.758 176.409 174.700 -0.081 0.000 1.037 357 T CA 1.036 63.129 62.100 -0.013 0.000 1.144 357 T CB -0.462 68.444 68.868 0.064 0.000 0.864 357 T HN 0.252 nan 8.240 nan 0.000 0.444 358 L N 0.224 121.376 121.223 -0.119 0.000 2.056 358 L HA -0.061 4.283 4.340 0.006 0.000 0.207 358 L C 2.938 179.537 176.870 -0.450 0.000 1.078 358 L CA 1.336 56.056 54.840 -0.200 0.000 0.749 358 L CB -0.507 41.473 42.059 -0.131 0.000 0.901 358 L HN 0.168 nan 8.230 nan 0.000 0.433 359 R N -0.444 119.666 120.500 -0.650 0.000 2.083 359 R HA -0.139 4.205 4.340 0.006 0.000 0.237 359 R C 2.267 178.457 176.300 -0.183 0.000 1.137 359 R CA 1.352 57.105 56.100 -0.578 0.000 0.951 359 R CB -0.526 29.531 30.300 -0.405 0.000 0.851 359 R HN 0.173 nan 8.270 nan 0.000 0.434 360 V N 1.499 121.325 119.914 -0.148 0.000 2.295 360 V HA -0.227 3.896 4.120 0.006 0.000 0.246 360 V C 2.295 178.361 176.094 -0.048 0.000 1.049 360 V CA 1.688 63.932 62.300 -0.093 0.000 1.024 360 V CB -0.393 31.413 31.823 -0.028 0.000 0.648 360 V HN 0.288 nan 8.190 nan 0.000 0.447 361 L N -1.400 119.789 121.223 -0.056 0.000 2.093 361 L HA -0.175 4.169 4.340 0.006 0.000 0.208 361 L C 2.488 179.420 176.870 0.105 0.000 1.085 361 L CA 1.715 56.556 54.840 0.002 0.000 0.755 361 L CB -0.693 41.337 42.059 -0.048 0.000 0.904 361 L HN 0.415 nan 8.230 nan 0.000 0.435 362 Y N 1.475 121.778 120.300 0.005 0.000 2.181 362 Y HA -0.230 4.323 4.550 0.004 0.000 0.288 362 Y C 2.458 178.430 175.900 0.119 0.000 1.146 362 Y CA 1.547 59.716 58.100 0.115 0.000 1.164 362 Y CB -0.251 38.369 38.460 0.267 0.000 0.982 362 Y HN 0.200 nan 8.280 nan 0.000 0.515 363 N N 0.489 119.168 118.700 -0.035 0.000 2.223 363 N HA -0.164 4.579 4.740 0.006 0.000 0.185 363 N C 1.906 177.337 175.510 -0.133 0.000 1.016 363 N CA 1.626 54.589 53.050 -0.144 0.000 0.863 363 N CB -0.470 37.986 38.487 -0.053 0.000 0.983 363 N HN 0.432 nan 8.380 nan 0.000 0.429 364 L N -0.545 120.674 121.223 -0.007 0.000 2.027 364 L HA -0.119 4.224 4.340 0.006 0.000 0.206 364 L C 2.204 179.054 176.870 -0.034 0.000 1.074 364 L CA 0.891 55.829 54.840 0.163 0.000 0.745 364 L CB -0.568 41.675 42.059 0.307 0.000 0.898 364 L HN 0.033 nan 8.230 nan 0.000 0.433 365 F N 1.303 120.920 119.950 -0.555 0.000 2.091 365 F HA -0.272 4.260 4.527 0.008 0.000 0.299 365 F C 2.454 177.872 175.800 -0.637 0.000 1.103 365 F CA 2.238 59.594 58.000 -1.074 0.000 1.228 365 F CB -0.564 37.971 39.000 -0.775 0.000 0.984 365 F HN -0.056 nan 8.300 nan 0.000 0.477 366 T N -0.039 114.115 114.554 -0.666 0.000 2.867 366 T HA -0.184 4.169 4.350 0.006 0.000 0.268 366 T C 1.907 176.301 174.700 -0.510 0.000 1.057 366 T CA 1.647 63.354 62.100 -0.655 0.000 1.136 366 T CB -0.231 68.266 68.868 -0.618 0.000 0.874 366 T HN 0.267 nan 8.240 nan 0.000 0.466 367 K N 0.001 120.124 120.400 -0.462 0.000 2.137 367 K HA 0.022 4.345 4.320 0.006 0.000 0.202 367 K C 0.739 176.957 176.600 -0.636 0.000 1.052 367 K CA 0.896 56.850 56.287 -0.554 0.000 0.961 367 K CB 0.060 32.157 32.500 -0.670 0.000 0.741 367 K HN 0.329 nan 8.250 nan 0.000 0.452 368 Y N 0.825 121.011 120.300 -0.189 0.000 2.607 368 Y HA 0.208 4.762 4.550 0.006 0.000 0.266 368 Y C 1.321 177.219 175.900 -0.005 0.000 1.178 368 Y CA -0.455 57.613 58.100 -0.053 0.000 1.226 368 Y CB 0.305 38.811 38.460 0.076 0.000 1.144 368 Y HN 0.092 nan 8.280 nan 0.000 0.528 369 R N -0.181 120.206 120.500 -0.189 0.000 2.152 369 R HA -0.136 4.207 4.340 0.006 0.000 0.232 369 R C 0.582 176.885 176.300 0.005 0.000 1.117 369 R CA 2.138 58.086 56.100 -0.254 0.000 0.981 369 R CB -0.631 29.225 30.300 -0.740 0.000 0.870 369 R HN 0.316 nan 8.270 nan 0.000 0.451 370 N N 0.346 119.048 118.700 0.004 0.000 2.412 370 N HA 0.073 4.817 4.740 0.006 0.000 0.184 370 N C -0.691 174.884 175.510 0.108 0.000 1.101 370 N CA -0.153 52.920 53.050 0.039 0.000 0.881 370 N CB 0.674 39.155 38.487 -0.011 0.000 0.969 370 N HN -0.073 nan 8.380 nan 0.000 0.459 371 V N 2.332 122.362 119.914 0.193 0.000 2.485 371 V HA -0.016 4.107 4.120 0.006 0.000 0.287 371 V C 0.707 176.951 176.094 0.250 0.000 1.022 371 V CA 0.269 62.705 62.300 0.225 0.000 1.067 371 V CB 0.498 32.471 31.823 0.251 0.000 0.967 371 V HN 0.215 nan 8.190 nan 0.000 0.479 372 E N 0.000 120.286 120.200 0.144 0.000 2.725 372 E HA 0.000 4.353 4.350 0.006 0.000 0.291 372 E CA 0.000 56.449 56.400 0.081 0.000 0.976 372 E CB 0.000 29.728 29.700 0.047 0.000 0.812 372 E HN 0.000 nan 8.360 nan 0.000 0.440