REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vzc_1_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 0.000 176.307 176.300 0.012 0.000 0.893 247 R CA 0.000 56.105 56.100 0.008 0.000 0.921 247 R CB 0.000 30.309 30.300 0.016 0.000 0.687 248 D N 0.740 121.149 120.400 0.015 0.000 2.727 248 D HA 0.472 5.113 4.640 0.000 0.000 0.264 248 D C 0.629 176.947 176.300 0.031 0.000 1.101 248 D CA -0.427 53.586 54.000 0.020 0.000 1.122 248 D CB 0.364 41.173 40.800 0.016 0.000 1.390 248 D HN 0.370 nan 8.370 nan 0.000 0.606 249 A N -0.774 122.068 122.820 0.037 0.000 2.019 249 A HA -0.046 4.274 4.320 0.000 0.000 0.219 249 A C 1.761 179.390 177.584 0.075 0.000 1.164 249 A CA 1.090 53.156 52.037 0.048 0.000 0.644 249 A CB -1.052 17.973 19.000 0.041 0.000 0.805 249 A HN 0.481 nan 8.150 nan 0.000 0.449 250 F N 1.013 120.907 119.950 -0.093 0.000 2.367 250 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 250 F C 1.685 177.476 175.800 -0.016 0.000 1.094 250 F CA 1.082 59.018 58.000 -0.107 0.000 1.409 250 F CB -0.071 38.788 39.000 -0.235 0.000 1.064 250 F HN 0.259 nan 8.300 nan 0.000 0.528 251 D N -0.348 119.980 120.400 -0.119 0.000 2.123 251 D HA -0.172 4.468 4.640 0.000 0.000 0.196 251 D C 2.075 178.300 176.300 -0.125 0.000 0.992 251 D CA 2.030 55.933 54.000 -0.162 0.000 0.833 251 D CB -0.369 40.392 40.800 -0.065 0.000 0.954 251 D HN 0.276 nan 8.370 nan 0.000 0.455 252 T N 1.770 116.305 114.554 -0.033 0.000 2.708 252 T HA -0.127 4.223 4.350 0.000 0.000 0.266 252 T C 2.106 176.807 174.700 0.002 0.000 1.037 252 T CA 0.467 62.604 62.100 0.063 0.000 1.146 252 T CB -0.326 68.599 68.868 0.095 0.000 0.865 252 T HN 0.126 nan 8.240 nan 0.000 0.435 253 L N -0.209 120.981 121.223 -0.054 0.000 2.056 253 L HA 0.018 4.358 4.340 0.000 0.000 0.207 253 L C 2.236 179.008 176.870 -0.163 0.000 1.078 253 L CA 1.330 56.137 54.840 -0.054 0.000 0.749 253 L CB -0.307 41.774 42.059 0.036 0.000 0.901 253 L HN 0.219 nan 8.230 nan 0.000 0.433 254 F N 0.827 120.478 119.950 -0.499 0.000 2.102 254 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 254 F C 2.095 177.703 175.800 -0.321 0.000 1.105 254 F CA 2.025 59.743 58.000 -0.470 0.000 1.239 254 F CB -0.099 38.495 39.000 -0.677 0.000 0.991 254 F HN 0.177 nan 8.300 nan 0.000 0.474 255 D N -1.793 118.479 120.400 -0.214 0.000 2.249 255 D HA -0.069 4.571 4.640 0.000 0.000 0.205 255 D C 1.475 177.438 176.300 -0.561 0.000 0.962 255 D CA 1.165 54.902 54.000 -0.438 0.000 0.860 255 D CB -0.184 40.218 40.800 -0.662 0.000 0.955 255 D HN 0.463 nan 8.370 nan 0.000 0.505 256 H N -1.302 117.721 119.070 -0.078 0.000 3.233 256 H HA 0.485 5.042 4.556 0.001 0.000 0.263 256 H C -0.030 175.261 175.328 -0.062 0.000 1.168 256 H CA -0.001 56.011 56.048 -0.060 0.000 1.159 256 H CB 1.091 30.831 29.762 -0.035 0.000 1.593 256 H HN -0.043 nan 8.280 nan 0.000 0.580 257 A N 2.551 125.371 122.820 -0.000 0.000 3.105 257 A HA 0.363 4.683 4.320 0.000 0.000 0.336 257 A C -1.864 175.689 177.584 -0.051 0.000 1.042 257 A CA -1.172 50.862 52.037 -0.005 0.000 0.851 257 A CB 0.689 19.700 19.000 0.017 0.000 1.068 257 A HN -0.094 nan 8.150 nan 0.000 0.477 258 P HA -0.175 nan 4.420 nan 0.000 0.218 258 P C 0.625 177.891 177.300 -0.055 0.000 1.148 258 P CA 1.517 64.563 63.100 -0.091 0.000 0.822 258 P CB 0.197 31.849 31.700 -0.080 0.000 0.784 259 D N 0.412 120.795 120.400 -0.028 0.000 2.162 259 D HA -0.122 4.519 4.640 0.000 0.000 0.203 259 D C 1.669 177.969 176.300 -0.000 0.000 0.967 259 D CA 0.960 54.952 54.000 -0.012 0.000 0.840 259 D CB -0.731 40.066 40.800 -0.005 0.000 0.972 259 D HN 0.189 nan 8.370 nan 0.000 0.482 260 K N -0.122 120.284 120.400 0.009 0.000 2.097 260 K HA -0.058 4.262 4.320 0.000 0.000 0.205 260 K C 2.182 178.809 176.600 0.045 0.000 1.050 260 K CA 0.362 56.670 56.287 0.035 0.000 0.938 260 K CB -0.125 32.409 32.500 0.056 0.000 0.718 260 K HN 0.079 nan 8.250 nan 0.000 0.442 261 L N 2.218 123.447 121.223 0.012 0.000 2.056 261 L HA -0.147 4.194 4.340 0.000 0.000 0.207 261 L C 1.956 178.839 176.870 0.022 0.000 1.078 261 L CA 1.599 56.449 54.840 0.017 0.000 0.749 261 L CB -0.726 41.265 42.059 -0.113 0.000 0.901 261 L HN 0.221 nan 8.230 nan 0.000 0.433 262 N N -0.486 118.210 118.700 -0.007 0.000 2.036 262 N HA -0.199 4.541 4.740 0.000 0.000 0.195 262 N C 1.751 177.265 175.510 0.007 0.000 1.037 262 N CA 2.210 55.259 53.050 -0.001 0.000 0.855 262 N CB 0.003 38.484 38.487 -0.009 0.000 1.033 262 N HN 0.308 nan 8.380 nan 0.000 0.423 263 V N 1.106 121.023 119.914 0.005 0.000 2.343 263 V HA -0.179 3.941 4.120 0.000 0.000 0.247 263 V C 2.578 178.654 176.094 -0.030 0.000 1.051 263 V CA 1.138 63.432 62.300 -0.009 0.000 1.036 263 V CB -0.430 31.390 31.823 -0.005 0.000 0.654 263 V HN 0.156 nan 8.190 nan 0.000 0.451 264 V N -0.159 119.756 119.914 0.002 0.000 2.287 264 V HA -0.335 3.785 4.120 0.000 0.000 0.248 264 V C 2.456 178.533 176.094 -0.028 0.000 1.053 264 V CA 2.296 64.584 62.300 -0.019 0.000 1.027 264 V CB -0.731 31.193 31.823 0.169 0.000 0.646 264 V HN 0.543 nan 8.190 nan 0.000 0.447 265 K N -0.053 120.371 120.400 0.040 0.000 2.026 265 K HA -0.196 4.124 4.320 0.000 0.000 0.208 265 K C 2.244 178.857 176.600 0.023 0.000 1.048 265 K CA 1.614 57.934 56.287 0.056 0.000 0.929 265 K CB -0.254 32.290 32.500 0.073 0.000 0.713 265 K HN 0.429 nan 8.250 nan 0.000 0.439 266 K N 0.074 120.476 120.400 0.004 0.000 2.097 266 K HA -0.089 4.231 4.320 0.000 0.000 0.206 266 K C 2.180 178.766 176.600 -0.023 0.000 1.049 266 K CA 1.607 57.896 56.287 0.003 0.000 0.933 266 K CB -0.153 32.347 32.500 -0.000 0.000 0.717 266 K HN 0.123 nan 8.250 nan 0.000 0.442 267 T N 1.974 116.472 114.554 -0.094 0.000 2.746 267 T HA -0.074 4.276 4.350 0.000 0.000 0.267 267 T C 1.847 176.444 174.700 -0.172 0.000 1.039 267 T CA 0.977 62.963 62.100 -0.189 0.000 1.142 267 T CB -0.123 68.506 68.868 -0.399 0.000 0.866 267 T HN 0.111 nan 8.240 nan 0.000 0.444 268 L N 0.368 121.503 121.223 -0.146 0.000 2.093 268 L HA -0.030 4.311 4.340 0.000 0.000 0.208 268 L C 2.497 179.464 176.870 0.161 0.000 1.085 268 L CA 0.680 55.527 54.840 0.011 0.000 0.755 268 L CB -0.531 41.528 42.059 -0.001 0.000 0.904 268 L HN 0.227 nan 8.230 nan 0.000 0.435 269 I N 0.055 120.694 120.570 0.114 0.000 2.127 269 I HA -0.289 3.881 4.170 0.000 0.000 0.241 269 I C 2.544 178.731 176.117 0.116 0.000 1.075 269 I CA 1.864 63.242 61.300 0.131 0.000 1.334 269 I CB -1.207 36.849 38.000 0.093 0.000 1.040 269 I HN 0.289 nan 8.210 nan 0.000 0.405 270 T N 1.288 115.900 114.554 0.096 0.000 2.684 270 T HA -0.229 4.121 4.350 0.000 0.000 0.267 270 T C 1.721 176.506 174.700 0.141 0.000 1.036 270 T CA 1.625 63.779 62.100 0.091 0.000 1.148 270 T CB -0.570 68.345 68.868 0.077 0.000 0.863 270 T HN 0.301 nan 8.240 nan 0.000 0.436 271 F N 2.809 122.807 119.950 0.080 0.000 2.102 271 F HA -0.150 4.378 4.527 0.002 0.000 0.298 271 F C 2.366 178.282 175.800 0.193 0.000 1.105 271 F CA 1.361 59.467 58.000 0.177 0.000 1.239 271 F CB -0.852 38.328 39.000 0.300 0.000 0.991 271 F HN 0.058 nan 8.300 nan 0.000 0.474 272 V N -0.494 119.385 119.914 -0.060 0.000 2.427 272 V HA -0.222 3.898 4.120 0.000 0.000 0.248 272 V C 2.089 178.124 176.094 -0.098 0.000 1.051 272 V CA 2.262 64.475 62.300 -0.146 0.000 1.048 272 V CB -1.171 30.766 31.823 0.189 0.000 0.666 272 V HN 0.381 nan 8.190 nan 0.000 0.456 273 N N 0.995 119.667 118.700 -0.048 0.000 2.270 273 N HA -0.122 4.619 4.740 0.000 0.000 0.181 273 N C 1.811 177.231 175.510 -0.150 0.000 1.016 273 N CA 1.752 54.754 53.050 -0.080 0.000 0.870 273 N CB -0.429 38.037 38.487 -0.035 0.000 0.979 273 N HN 0.691 nan 8.380 nan 0.000 0.431 274 K N 0.424 120.700 120.400 -0.207 0.000 2.074 274 K HA -0.184 4.136 4.320 0.000 0.000 0.209 274 K C 1.484 177.795 176.600 -0.482 0.000 1.048 274 K CA 1.325 57.412 56.287 -0.334 0.000 0.926 274 K CB 0.015 32.278 32.500 -0.395 0.000 0.713 274 K HN 0.331 nan 8.250 nan 0.000 0.444 275 H N 0.177 119.132 119.070 -0.192 0.000 2.329 275 H HA -0.008 4.548 4.556 0.000 0.000 0.306 275 H C 2.302 177.520 175.328 -0.183 0.000 1.062 275 H CA 1.275 57.206 56.048 -0.194 0.000 1.364 275 H CB -0.230 29.361 29.762 -0.285 0.000 1.409 275 H HN 0.155 nan 8.280 nan 0.000 0.519 276 L N 0.816 121.967 121.223 -0.121 0.000 2.201 276 L HA -0.130 4.211 4.340 0.000 0.000 0.212 276 L C 1.901 178.657 176.870 -0.191 0.000 1.105 276 L CA 0.788 55.505 54.840 -0.205 0.000 0.775 276 L CB -0.429 41.447 42.059 -0.306 0.000 0.913 276 L HN 0.289 nan 8.230 nan 0.000 0.440 277 N N -0.026 118.584 118.700 -0.149 0.000 2.364 277 N HA -0.169 4.571 4.740 0.000 0.000 0.183 277 N C 1.540 176.993 175.510 -0.095 0.000 1.022 277 N CA 0.603 53.584 53.050 -0.117 0.000 0.883 277 N CB 0.038 38.469 38.487 -0.094 0.000 0.965 277 N HN 0.367 nan 8.380 nan 0.000 0.438 278 K N 0.696 121.042 120.400 -0.090 0.000 2.209 278 K HA -0.049 4.271 4.320 0.000 0.000 0.204 278 K C 1.150 177.719 176.600 -0.051 0.000 1.048 278 K CA 0.745 57.003 56.287 -0.048 0.000 0.940 278 K CB 0.051 32.545 32.500 -0.011 0.000 0.729 278 K HN 0.276 nan 8.250 nan 0.000 0.451 279 L N 0.517 121.675 121.223 -0.109 0.000 2.653 279 L HA 0.113 4.453 4.340 0.000 0.000 0.231 279 L C 0.334 177.133 176.870 -0.118 0.000 1.153 279 L CA -0.122 54.635 54.840 -0.138 0.000 0.933 279 L CB -0.503 41.419 42.059 -0.229 0.000 1.175 279 L HN 0.343 nan 8.230 nan 0.000 0.473 280 N N 0.698 119.340 118.700 -0.095 0.000 2.829 280 N HA -0.169 4.572 4.740 0.000 0.000 0.250 280 N C -0.439 175.012 175.510 -0.099 0.000 1.090 280 N CA 0.083 53.087 53.050 -0.078 0.000 0.781 280 N CB -0.520 37.935 38.487 -0.053 0.000 1.124 280 N HN 0.269 nan 8.380 nan 0.000 0.559 281 L N 0.794 121.922 121.223 -0.159 0.000 2.342 281 L HA 0.578 4.918 4.340 0.000 0.000 0.271 281 L C -0.099 176.655 176.870 -0.194 0.000 1.008 281 L CA -0.641 54.067 54.840 -0.220 0.000 0.818 281 L CB 1.903 43.679 42.059 -0.471 0.000 1.296 281 L HN 0.090 nan 8.230 nan 0.000 0.427 282 E N 1.713 121.837 120.200 -0.126 0.000 2.260 282 E HA 0.462 4.812 4.350 0.000 0.000 0.266 282 E C -1.677 174.916 176.600 -0.012 0.000 0.887 282 E CA -0.514 55.845 56.400 -0.067 0.000 0.777 282 E CB 2.076 31.758 29.700 -0.030 0.000 1.205 282 E HN 0.231 nan 8.360 nan 0.000 0.414 283 V N 4.309 124.221 119.914 -0.003 0.000 2.509 283 V HA 0.373 4.493 4.120 0.000 0.000 0.284 283 V C 0.898 177.030 176.094 0.062 0.000 1.047 283 V CA 0.464 62.798 62.300 0.057 0.000 0.952 283 V CB 1.419 33.299 31.823 0.096 0.000 0.988 283 V HN 1.017 nan 8.190 nan 0.000 0.469 284 T N -0.099 114.493 114.554 0.064 0.000 2.993 284 T HA 0.253 4.603 4.350 0.000 0.000 0.260 284 T C 0.290 175.034 174.700 0.074 0.000 0.939 284 T CA -0.112 62.025 62.100 0.061 0.000 0.886 284 T CB 0.261 69.153 68.868 0.041 0.000 1.209 284 T HN 0.539 nan 8.240 nan 0.000 0.518 285 E N 1.179 121.426 120.200 0.079 0.000 2.207 285 E HA 0.461 4.811 4.350 0.000 0.000 0.250 285 E C 0.412 177.096 176.600 0.140 0.000 0.890 285 E CA -0.389 56.064 56.400 0.089 0.000 0.749 285 E CB 0.969 30.703 29.700 0.057 0.000 1.193 285 E HN 0.268 nan 8.360 nan 0.000 0.423 286 L N 3.221 124.557 121.223 0.188 0.000 2.465 286 L HA -0.059 4.281 4.340 0.000 0.000 0.224 286 L C 1.446 178.454 176.870 0.230 0.000 1.145 286 L CA 0.492 55.497 54.840 0.275 0.000 0.834 286 L CB -0.106 42.103 42.059 0.251 0.000 0.944 286 L HN 0.514 nan 8.230 nan 0.000 0.451 287 E N -0.152 120.145 120.200 0.162 0.000 2.153 287 E HA -0.160 4.190 4.350 0.000 0.000 0.194 287 E C 1.996 178.667 176.600 0.119 0.000 0.988 287 E CA 1.856 58.337 56.400 0.136 0.000 0.811 287 E CB 0.005 29.767 29.700 0.103 0.000 0.746 287 E HN 0.538 nan 8.360 nan 0.000 0.466 288 T N -4.523 110.090 114.554 0.099 0.000 3.029 288 T HA 0.086 4.437 4.350 0.000 0.000 0.256 288 T C 1.354 176.056 174.700 0.003 0.000 0.914 288 T CA -0.393 61.739 62.100 0.054 0.000 0.880 288 T CB -0.051 68.830 68.868 0.022 0.000 1.246 288 T HN -0.084 nan 8.240 nan 0.000 0.523 289 Q N -0.169 119.619 119.800 -0.020 0.000 2.482 289 Q HA 0.240 4.580 4.340 0.000 0.000 0.209 289 Q C 0.299 176.011 176.000 -0.479 0.000 0.961 289 Q CA 0.665 56.330 55.803 -0.231 0.000 0.945 289 Q CB -0.150 28.474 28.738 -0.190 0.000 1.012 289 Q HN 0.575 nan 8.270 nan 0.000 0.515 290 F N -1.170 118.771 119.950 -0.015 0.000 2.678 290 F HA 0.280 4.809 4.527 0.004 0.000 0.305 290 F C 1.828 177.617 175.800 -0.019 0.000 1.090 290 F CA -0.048 57.954 58.000 0.004 0.000 1.272 290 F CB 0.257 39.304 39.000 0.079 0.000 1.060 290 F HN -0.018 nan 8.300 nan 0.000 0.576 291 A N 0.419 123.287 122.820 0.081 0.000 2.015 291 A HA -0.183 4.137 4.320 0.000 0.000 0.219 291 A C 1.735 179.327 177.584 0.012 0.000 1.163 291 A CA 1.946 54.019 52.037 0.060 0.000 0.646 291 A CB -0.653 18.375 19.000 0.046 0.000 0.806 291 A HN 0.389 nan 8.150 nan 0.000 0.448 292 D N -2.385 117.996 120.400 -0.032 0.000 2.340 292 D HA 0.268 4.909 4.640 0.000 0.000 0.220 292 D C 1.224 177.530 176.300 0.011 0.000 1.039 292 D CA 0.927 54.908 54.000 -0.031 0.000 0.866 292 D CB -0.516 40.249 40.800 -0.058 0.000 0.913 292 D HN 0.669 nan 8.370 nan 0.000 0.523 293 G N -0.281 108.538 108.800 0.033 0.000 2.212 293 G HA2 -0.380 3.580 3.960 0.000 0.000 0.266 293 G HA3 -0.380 3.580 3.960 0.000 0.000 0.266 293 G C 1.180 176.147 174.900 0.113 0.000 0.978 293 G CA 0.528 45.672 45.100 0.074 0.000 0.632 293 G HN 0.351 nan 8.290 nan 0.000 0.537 294 V N 0.252 120.236 119.914 0.116 0.000 2.270 294 V HA -0.151 3.969 4.120 0.000 0.000 0.245 294 V C 2.357 178.600 176.094 0.247 0.000 1.043 294 V CA 2.353 64.788 62.300 0.226 0.000 1.014 294 V CB -0.722 31.223 31.823 0.204 0.000 0.645 294 V HN 0.431 nan 8.190 nan 0.000 0.447 295 Y N -0.629 119.671 120.300 -0.001 0.000 2.274 295 Y HA -0.133 4.415 4.550 -0.003 0.000 0.290 295 Y C 2.199 178.177 175.900 0.129 0.000 1.145 295 Y CA 0.646 58.732 58.100 -0.024 0.000 1.203 295 Y CB -0.862 37.421 38.460 -0.295 0.000 0.984 295 Y HN 0.191 nan 8.280 nan 0.000 0.533 296 L N -0.967 120.478 121.223 0.370 0.000 2.093 296 L HA -0.112 4.228 4.340 0.000 0.000 0.208 296 L C 2.264 179.127 176.870 -0.011 0.000 1.085 296 L CA 1.158 56.142 54.840 0.240 0.000 0.755 296 L CB -0.731 41.470 42.059 0.236 0.000 0.904 296 L HN -0.044 nan 8.230 nan 0.000 0.435 297 V N -0.569 119.267 119.914 -0.129 0.000 2.307 297 V HA -0.293 3.827 4.120 0.000 0.000 0.245 297 V C 2.478 178.339 176.094 -0.389 0.000 1.045 297 V CA 1.922 63.985 62.300 -0.395 0.000 1.024 297 V CB -0.514 30.853 31.823 -0.761 0.000 0.651 297 V HN 0.379 nan 8.190 nan 0.000 0.449 298 L N -0.737 120.327 121.223 -0.265 0.000 2.046 298 L HA -0.202 4.139 4.340 0.000 0.000 0.208 298 L C 2.484 179.205 176.870 -0.247 0.000 1.077 298 L CA 1.292 55.990 54.840 -0.236 0.000 0.747 298 L CB -0.657 41.316 42.059 -0.143 0.000 0.896 298 L HN 0.338 nan 8.230 nan 0.000 0.432 299 L N -0.666 120.456 121.223 -0.169 0.000 2.042 299 L HA -0.232 4.108 4.340 0.000 0.000 0.210 299 L C 2.508 179.188 176.870 -0.318 0.000 1.076 299 L CA 1.828 56.547 54.840 -0.202 0.000 0.749 299 L CB -0.415 41.596 42.059 -0.080 0.000 0.893 299 L HN 0.175 nan 8.230 nan 0.000 0.432 300 M N -0.641 118.774 119.600 -0.307 0.000 2.159 300 M HA -0.079 4.401 4.480 0.000 0.000 0.263 300 M C 2.271 178.295 176.300 -0.460 0.000 1.063 300 M CA 1.523 56.606 55.300 -0.362 0.000 1.110 300 M CB -2.174 30.251 32.600 -0.292 0.000 1.374 300 M HN 0.415 nan 8.290 nan 0.000 0.411 301 G N 0.194 108.656 108.800 -0.563 0.000 2.421 301 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 301 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 301 G C 1.454 176.073 174.900 -0.468 0.000 1.171 301 G CA 0.490 45.081 45.100 -0.848 0.000 0.775 301 G HN 0.313 nan 8.290 nan 0.000 0.543 302 L N 0.479 121.519 121.223 -0.305 0.000 2.012 302 L HA -0.014 4.326 4.340 0.000 0.000 0.210 302 L C 2.889 179.594 176.870 -0.275 0.000 1.073 302 L CA 1.149 55.880 54.840 -0.181 0.000 0.748 302 L CB -0.964 41.004 42.059 -0.152 0.000 0.891 302 L HN 0.177 nan 8.230 nan 0.000 0.431 303 L N -1.225 119.713 121.223 -0.475 0.000 2.156 303 L HA -0.106 4.234 4.340 0.000 0.000 0.208 303 L C 2.284 178.952 176.870 -0.337 0.000 1.095 303 L CA 0.805 55.275 54.840 -0.616 0.000 0.770 303 L CB -0.356 41.035 42.059 -1.113 0.000 0.914 303 L HN 0.292 nan 8.230 nan 0.000 0.439 304 E N -0.040 120.031 120.200 -0.216 0.000 2.447 304 E HA 0.085 4.435 4.350 0.000 0.000 0.195 304 E C 0.943 177.630 176.600 0.145 0.000 1.028 304 E CA 0.711 57.140 56.400 0.049 0.000 0.876 304 E CB 0.659 30.459 29.700 0.166 0.000 0.885 304 E HN 0.428 nan 8.360 nan 0.000 0.500 305 G N 1.515 110.368 108.800 0.088 0.000 2.526 305 G HA2 -0.194 3.766 3.960 0.000 0.000 0.225 305 G HA3 -0.194 3.766 3.960 0.000 0.000 0.225 305 G C -0.426 174.637 174.900 0.272 0.000 1.120 305 G CA 0.158 45.338 45.100 0.134 0.000 0.904 305 G HN 0.221 nan 8.290 nan 0.000 0.498 306 Y N -2.732 117.580 120.300 0.020 0.000 2.851 306 Y HA 0.739 5.290 4.550 0.001 0.000 0.359 306 Y C -1.825 174.233 175.900 0.263 0.000 1.231 306 Y CA -2.952 55.170 58.100 0.038 0.000 1.106 306 Y CB 0.408 38.877 38.460 0.014 0.000 1.409 306 Y HN 0.245 nan 8.280 nan 0.000 0.454 307 F N 2.189 122.168 119.950 0.048 0.000 2.411 307 F HA 0.488 5.016 4.527 0.002 0.000 0.352 307 F C 0.174 176.010 175.800 0.061 0.000 1.123 307 F CA -1.782 56.191 58.000 -0.046 0.000 1.044 307 F CB 1.634 40.654 39.000 0.034 0.000 1.135 307 F HN 0.605 nan 8.300 nan 0.000 0.461 308 V N 7.364 127.320 119.914 0.071 0.000 2.485 308 V HA 0.180 4.300 4.120 0.000 0.000 0.287 308 V C -2.097 174.175 176.094 0.298 0.000 1.022 308 V CA -1.370 61.041 62.300 0.185 0.000 1.067 308 V CB 0.497 32.292 31.823 -0.046 0.000 0.967 308 V HN 0.466 nan 8.190 nan 0.000 0.479 309 P HA 0.022 nan 4.420 nan 0.000 0.265 309 P C 0.591 177.919 177.300 0.046 0.000 1.193 309 P CA -0.089 63.041 63.100 0.050 0.000 0.765 309 P CB 0.470 32.027 31.700 -0.238 0.000 0.823 310 L N 2.878 124.081 121.223 -0.032 0.000 2.217 310 L HA -0.122 4.218 4.340 0.000 0.000 0.211 310 L C 2.248 178.961 176.870 -0.263 0.000 1.107 310 L CA 1.758 56.497 54.840 -0.168 0.000 0.783 310 L CB -1.796 40.186 42.059 -0.128 0.000 0.919 310 L HN 0.645 nan 8.230 nan 0.000 0.442 311 H N -2.732 116.288 119.070 -0.083 0.000 2.546 311 H HA 0.007 4.564 4.556 0.000 0.000 0.277 311 H C 1.957 177.195 175.328 -0.150 0.000 1.004 311 H CA 0.953 56.925 56.048 -0.126 0.000 1.231 311 H CB 0.185 29.905 29.762 -0.069 0.000 1.382 311 H HN 0.143 nan 8.280 nan 0.000 0.580 312 S N -0.035 115.550 115.700 -0.192 0.000 2.461 312 S HA 0.104 4.574 4.470 0.000 0.000 0.228 312 S C 0.485 174.981 174.600 -0.173 0.000 1.005 312 S CA 0.232 58.363 58.200 -0.115 0.000 0.942 312 S CB -0.154 63.066 63.200 0.034 0.000 0.776 312 S HN 0.519 nan 8.310 nan 0.000 0.514 313 F N -1.879 117.880 119.950 -0.319 0.000 2.824 313 F HA 0.703 5.229 4.527 -0.001 0.000 0.330 313 F C -1.538 174.012 175.800 -0.417 0.000 1.175 313 F CA -1.868 55.919 58.000 -0.354 0.000 0.974 313 F CB 0.623 39.647 39.000 0.041 0.000 1.430 313 F HN -0.217 nan 8.300 nan 0.000 0.507 314 F N 2.809 122.775 119.950 0.027 0.000 2.334 314 F HA 0.382 4.908 4.527 -0.001 0.000 0.367 314 F C 0.863 176.573 175.800 -0.150 0.000 1.115 314 F CA -0.714 57.227 58.000 -0.099 0.000 1.116 314 F CB 1.198 40.195 39.000 -0.004 0.000 1.230 314 F HN 0.333 nan 8.300 nan 0.000 0.484 315 L N 1.808 122.901 121.223 -0.216 0.000 2.156 315 L HA -0.037 4.304 4.340 0.000 0.000 0.208 315 L C 1.292 178.171 176.870 0.016 0.000 1.095 315 L CA 1.303 56.060 54.840 -0.138 0.000 0.770 315 L CB -0.888 41.039 42.059 -0.220 0.000 0.914 315 L HN 0.630 nan 8.230 nan 0.000 0.439 316 T N -1.794 112.780 114.554 0.033 0.000 3.466 316 T HA 0.344 4.694 4.350 0.000 0.000 0.297 316 T C -2.503 172.220 174.700 0.039 0.000 1.640 316 T CA -1.714 60.404 62.100 0.029 0.000 1.631 316 T CB 0.692 69.566 68.868 0.010 0.000 0.928 316 T HN -0.051 nan 8.240 nan 0.000 0.688 317 P HA 0.200 nan 4.420 nan 0.000 0.265 317 P C -0.477 176.786 177.300 -0.060 0.000 1.193 317 P CA 0.215 63.303 63.100 -0.021 0.000 0.765 317 P CB 0.689 32.382 31.700 -0.012 0.000 0.823 318 D N 0.498 120.835 120.400 -0.105 0.000 2.804 318 D HA 0.199 4.839 4.640 0.000 0.000 0.308 318 D C -0.355 175.900 176.300 -0.076 0.000 1.371 318 D CA -0.657 53.301 54.000 -0.068 0.000 0.823 318 D CB -0.302 40.471 40.800 -0.045 0.000 1.126 318 D HN 0.312 nan 8.370 nan 0.000 0.467 319 S N -1.975 113.669 115.700 -0.094 0.000 2.595 319 S HA 0.302 4.772 4.470 0.000 0.000 0.270 319 S C 0.200 174.797 174.600 -0.005 0.000 1.145 319 S CA -0.956 57.221 58.200 -0.039 0.000 0.825 319 S CB 0.381 63.544 63.200 -0.062 0.000 1.107 319 S HN -0.097 nan 8.310 nan 0.000 0.461 320 F N 2.066 121.966 119.950 -0.083 0.000 2.063 320 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 320 F C 2.060 177.810 175.800 -0.083 0.000 1.109 320 F CA 2.607 60.566 58.000 -0.067 0.000 1.212 320 F CB -0.622 38.349 39.000 -0.048 0.000 0.973 320 F HN 0.818 nan 8.300 nan 0.000 0.480 321 E N 0.063 120.199 120.200 -0.106 0.000 2.077 321 E HA -0.241 4.109 4.350 0.000 0.000 0.193 321 E C 2.220 178.640 176.600 -0.299 0.000 0.989 321 E CA 1.724 57.987 56.400 -0.229 0.000 0.800 321 E CB -0.416 29.233 29.700 -0.084 0.000 0.746 321 E HN 0.592 nan 8.360 nan 0.000 0.452 322 Q N 0.280 119.853 119.800 -0.378 0.000 2.170 322 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 322 Q C 1.858 177.714 176.000 -0.240 0.000 0.976 322 Q CA 1.161 56.598 55.803 -0.611 0.000 0.858 322 Q CB -0.028 28.134 28.738 -0.960 0.000 0.907 322 Q HN 0.213 nan 8.270 nan 0.000 0.433 323 K N -0.176 120.100 120.400 -0.206 0.000 2.076 323 K HA -0.049 4.271 4.320 0.000 0.000 0.204 323 K C 2.075 178.566 176.600 -0.181 0.000 1.051 323 K CA 0.987 57.197 56.287 -0.129 0.000 0.949 323 K CB 0.040 32.473 32.500 -0.112 0.000 0.726 323 K HN -0.020 nan 8.250 nan 0.000 0.443 324 V N 1.726 121.431 119.914 -0.349 0.000 2.332 324 V HA -0.245 3.875 4.120 0.000 0.000 0.248 324 V C 2.121 178.106 176.094 -0.182 0.000 1.055 324 V CA 1.531 63.625 62.300 -0.343 0.000 1.038 324 V CB -0.446 31.069 31.823 -0.513 0.000 0.651 324 V HN 0.157 nan 8.190 nan 0.000 0.450 325 L N 0.323 121.487 121.223 -0.097 0.000 2.017 325 L HA -0.134 4.206 4.340 0.000 0.000 0.208 325 L C 2.293 179.241 176.870 0.131 0.000 1.073 325 L CA 1.807 56.676 54.840 0.049 0.000 0.745 325 L CB -1.290 40.876 42.059 0.178 0.000 0.894 325 L HN 0.309 nan 8.230 nan 0.000 0.432 326 N N -0.401 118.413 118.700 0.189 0.000 2.061 326 N HA -0.161 4.579 4.740 0.000 0.000 0.193 326 N C 1.947 177.505 175.510 0.081 0.000 1.030 326 N CA 1.519 54.708 53.050 0.232 0.000 0.856 326 N CB -0.569 38.068 38.487 0.250 0.000 1.023 326 N HN 0.145 nan 8.380 nan 0.000 0.424 327 V N 0.416 120.288 119.914 -0.069 0.000 2.407 327 V HA -0.173 3.947 4.120 0.000 0.000 0.248 327 V C 2.502 178.341 176.094 -0.425 0.000 1.055 327 V CA 1.738 63.876 62.300 -0.270 0.000 1.049 327 V CB -0.766 30.826 31.823 -0.385 0.000 0.662 327 V HN 0.348 nan 8.190 nan 0.000 0.455 328 S N -0.422 115.120 115.700 -0.263 0.000 2.370 328 S HA -0.229 4.241 4.470 0.000 0.000 0.226 328 S C 1.929 176.588 174.600 0.098 0.000 1.033 328 S CA 1.886 60.010 58.200 -0.127 0.000 1.011 328 S CB -0.428 62.753 63.200 -0.032 0.000 0.852 328 S HN 0.562 nan 8.310 nan 0.000 0.457 329 F N 2.482 122.410 119.950 -0.037 0.000 2.146 329 F HA 0.139 4.666 4.527 -0.000 0.000 0.298 329 F C 2.350 178.160 175.800 0.018 0.000 1.096 329 F CA 0.881 58.884 58.000 0.005 0.000 1.275 329 F CB -1.250 37.750 39.000 0.000 0.000 1.008 329 F HN 0.256 nan 8.300 nan 0.000 0.480 330 A N 0.044 122.827 122.820 -0.063 0.000 1.908 330 A HA -0.191 4.129 4.320 0.000 0.000 0.218 330 A C 2.133 179.796 177.584 0.132 0.000 1.181 330 A CA 1.647 53.627 52.037 -0.094 0.000 0.627 330 A CB -1.402 17.591 19.000 -0.013 0.000 0.818 330 A HN 0.365 nan 8.150 nan 0.000 0.445 331 F N 0.079 120.010 119.950 -0.032 0.000 2.186 331 F HA -0.086 4.441 4.527 0.000 0.000 0.299 331 F C 2.288 178.085 175.800 -0.004 0.000 1.090 331 F CA 0.930 58.925 58.000 -0.009 0.000 1.307 331 F CB -1.013 37.997 39.000 0.017 0.000 1.019 331 F HN 0.529 nan 8.300 nan 0.000 0.489 332 E N 0.642 120.965 120.200 0.205 0.000 2.058 332 E HA -0.211 4.139 4.350 0.000 0.000 0.194 332 E C 2.257 178.889 176.600 0.053 0.000 0.997 332 E CA 1.331 57.812 56.400 0.135 0.000 0.801 332 E CB -0.274 29.547 29.700 0.201 0.000 0.746 332 E HN 0.382 nan 8.360 nan 0.000 0.450 333 L N 0.075 121.266 121.223 -0.053 0.000 2.083 333 L HA -0.211 4.130 4.340 0.000 0.000 0.209 333 L C 2.786 179.660 176.870 0.006 0.000 1.083 333 L CA 1.201 55.995 54.840 -0.077 0.000 0.752 333 L CB -0.404 41.516 42.059 -0.233 0.000 0.899 333 L HN 0.311 nan 8.230 nan 0.000 0.433 334 M N -0.855 118.759 119.600 0.024 0.000 2.080 334 M HA -0.264 4.216 4.480 0.000 0.000 0.260 334 M C 2.351 178.674 176.300 0.039 0.000 1.068 334 M CA 1.887 57.216 55.300 0.049 0.000 1.109 334 M CB -0.436 32.173 32.600 0.015 0.000 1.342 334 M HN 0.237 nan 8.290 nan 0.000 0.405 335 Q N 0.177 119.994 119.800 0.029 0.000 2.124 335 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 335 Q C 1.620 177.638 176.000 0.030 0.000 0.977 335 Q CA 1.187 57.002 55.803 0.021 0.000 0.850 335 Q CB -0.162 28.594 28.738 0.030 0.000 0.901 335 Q HN 0.461 nan 8.270 nan 0.000 0.429 336 D N -0.058 120.366 120.400 0.041 0.000 2.149 336 D HA -0.120 4.520 4.640 0.000 0.000 0.198 336 D C 1.793 178.118 176.300 0.041 0.000 0.990 336 D CA 1.450 55.474 54.000 0.041 0.000 0.839 336 D CB -0.419 40.408 40.800 0.045 0.000 0.948 336 D HN 0.398 nan 8.370 nan 0.000 0.460 337 G N -1.009 107.826 108.800 0.059 0.000 2.650 337 G HA2 0.211 4.171 3.960 0.000 0.000 0.214 337 G HA3 0.211 4.171 3.960 0.000 0.000 0.214 337 G C 1.177 176.093 174.900 0.026 0.000 1.136 337 G CA 0.735 45.878 45.100 0.073 0.000 0.789 337 G HN 0.496 nan 8.290 nan 0.000 0.536 338 G N -1.298 107.507 108.800 0.009 0.000 2.205 338 G HA2 -0.175 3.785 3.960 0.000 0.000 0.180 338 G HA3 -0.175 3.785 3.960 0.000 0.000 0.180 338 G C 0.172 175.051 174.900 -0.036 0.000 1.004 338 G CA -0.071 45.018 45.100 -0.019 0.000 0.670 338 G HN 0.403 nan 8.290 nan 0.000 0.496 339 L N 2.022 123.227 121.223 -0.031 0.000 2.456 339 L HA 0.490 4.830 4.340 0.000 0.000 0.272 339 L C 1.067 177.907 176.870 -0.050 0.000 1.189 339 L CA -0.082 54.728 54.840 -0.050 0.000 0.846 339 L CB 0.861 42.896 42.059 -0.040 0.000 1.111 339 L HN 0.360 nan 8.230 nan 0.000 0.475 340 E N 4.073 124.235 120.200 -0.062 0.000 2.437 340 E HA -0.068 4.282 4.350 0.000 0.000 0.263 340 E C -0.219 176.333 176.600 -0.080 0.000 1.030 340 E CA -0.323 56.041 56.400 -0.060 0.000 0.934 340 E CB 0.504 30.166 29.700 -0.062 0.000 0.943 340 E HN 0.461 nan 8.360 nan 0.000 0.444 341 K N 4.563 124.925 120.400 -0.063 0.000 2.504 341 K HA 0.014 4.335 4.320 0.000 0.000 0.278 341 K C -2.263 174.250 176.600 -0.145 0.000 1.025 341 K CA -1.011 55.230 56.287 -0.078 0.000 1.093 341 K CB 0.220 32.703 32.500 -0.028 0.000 0.873 341 K HN 0.255 nan 8.250 nan 0.000 0.483 342 P HA -0.043 nan 4.420 nan 0.000 0.267 342 P C -0.085 177.098 177.300 -0.196 0.000 1.200 342 P CA 0.051 62.925 63.100 -0.376 0.000 0.772 342 P CB 0.623 31.752 31.700 -0.951 0.000 0.855 343 K N 2.342 122.660 120.400 -0.136 0.000 2.001 343 K HA -0.036 4.285 4.320 0.000 0.000 0.208 343 K C -1.324 175.274 176.600 -0.003 0.000 1.048 343 K CA 1.193 57.448 56.287 -0.054 0.000 0.932 343 K CB -1.646 30.830 32.500 -0.041 0.000 0.715 343 K HN 0.545 nan 8.250 nan 0.000 0.437 344 P HA 0.038 nan 4.420 nan 0.000 0.272 344 P C -0.426 177.008 177.300 0.224 0.000 1.230 344 P CA 0.254 63.419 63.100 0.108 0.000 0.788 344 P CB 0.569 32.354 31.700 0.142 0.000 0.949 345 R N 2.444 123.059 120.500 0.192 0.000 2.583 345 R HA 0.186 4.526 4.340 0.000 0.000 0.268 345 R C -1.280 175.120 176.300 0.167 0.000 1.101 345 R CA -1.441 54.780 56.100 0.201 0.000 1.180 345 R CB -0.263 30.104 30.300 0.111 0.000 1.128 345 R HN 0.409 nan 8.270 nan 0.000 0.568 346 P HA -0.186 nan 4.420 nan 0.000 0.216 346 P C 0.652 177.858 177.300 -0.156 0.000 1.153 346 P CA 1.455 64.389 63.100 -0.276 0.000 0.844 346 P CB 0.045 31.563 31.700 -0.304 0.000 0.787 347 E N 0.004 120.159 120.200 -0.074 0.000 2.478 347 E HA -0.140 4.210 4.350 0.000 0.000 0.198 347 E C 0.810 177.460 176.600 0.084 0.000 1.046 347 E CA 0.735 57.131 56.400 -0.007 0.000 0.870 347 E CB -0.853 28.919 29.700 0.120 0.000 0.818 347 E HN 0.208 nan 8.360 nan 0.000 0.527 348 D N 1.368 121.814 120.400 0.076 0.000 2.144 348 D HA -0.035 4.606 4.640 0.000 0.000 0.200 348 D C 2.091 178.442 176.300 0.085 0.000 0.978 348 D CA 0.779 54.831 54.000 0.088 0.000 0.833 348 D CB -0.062 40.792 40.800 0.091 0.000 0.961 348 D HN 0.324 nan 8.370 nan 0.000 0.470 349 I N 0.435 121.052 120.570 0.078 0.000 2.406 349 I HA -0.160 4.010 4.170 0.000 0.000 0.249 349 I C 2.247 178.403 176.117 0.064 0.000 1.122 349 I CA 0.335 61.685 61.300 0.084 0.000 1.431 349 I CB 0.144 38.202 38.000 0.097 0.000 1.087 349 I HN -0.147 nan 8.210 nan 0.000 0.424 350 V N 1.057 120.987 119.914 0.026 0.000 2.490 350 V HA -0.230 3.890 4.120 0.000 0.000 0.250 350 V C 1.651 177.809 176.094 0.108 0.000 1.061 350 V CA 1.566 63.889 62.300 0.038 0.000 1.064 350 V CB -0.758 31.037 31.823 -0.046 0.000 0.670 350 V HN 0.466 nan 8.190 nan 0.000 0.461 351 N N -1.036 117.740 118.700 0.128 0.000 2.449 351 N HA -0.004 4.736 4.740 0.000 0.000 0.191 351 N C 0.706 176.267 175.510 0.086 0.000 1.161 351 N CA 0.619 53.741 53.050 0.120 0.000 0.863 351 N CB -0.353 38.206 38.487 0.120 0.000 0.980 351 N HN 0.531 nan 8.380 nan 0.000 0.458 352 C N 0.984 120.335 119.300 0.086 0.000 4.454 352 C HA -0.206 4.254 4.460 0.000 0.000 0.298 352 C C 0.223 175.262 174.990 0.082 0.000 1.384 352 C CA -0.651 58.419 59.018 0.086 0.000 2.002 352 C CB -2.634 25.151 27.740 0.075 0.000 1.249 352 C HN 0.464 nan 8.230 nan 0.000 0.783 353 D N -0.310 120.133 120.400 0.072 0.000 2.339 353 D HA 0.363 5.003 4.640 0.000 0.000 0.256 353 D C 0.991 177.321 176.300 0.049 0.000 1.214 353 D CA -0.130 53.898 54.000 0.048 0.000 0.877 353 D CB 0.483 41.297 40.800 0.024 0.000 1.111 353 D HN 0.403 nan 8.370 nan 0.000 0.478 354 L N 3.980 125.241 121.223 0.064 0.000 2.005 354 L HA -0.129 4.211 4.340 0.000 0.000 0.207 354 L C 2.364 179.221 176.870 -0.023 0.000 1.072 354 L CA 1.080 55.995 54.840 0.124 0.000 0.744 354 L CB -0.284 41.965 42.059 0.318 0.000 0.895 354 L HN 0.568 nan 8.230 nan 0.000 0.433 355 K N -0.363 119.745 120.400 -0.487 0.000 2.059 355 K HA -0.225 4.096 4.320 0.000 0.000 0.212 355 K C 2.128 178.653 176.600 -0.125 0.000 1.050 355 K CA 2.124 57.963 56.287 -0.747 0.000 0.927 355 K CB -0.025 31.880 32.500 -0.992 0.000 0.714 355 K HN 0.179 nan 8.250 nan 0.000 0.447 356 S N -0.103 115.552 115.700 -0.076 0.000 2.356 356 S HA -0.117 4.354 4.470 0.000 0.000 0.223 356 S C 1.912 176.554 174.600 0.070 0.000 1.032 356 S CA 1.814 60.028 58.200 0.022 0.000 1.005 356 S CB -0.385 62.843 63.200 0.046 0.000 0.867 356 S HN 0.466 nan 8.310 nan 0.000 0.449 357 T N 2.995 117.600 114.554 0.086 0.000 2.708 357 T HA 0.049 4.400 4.350 0.000 0.000 0.266 357 T C 1.774 176.520 174.700 0.076 0.000 1.037 357 T CA 0.968 63.127 62.100 0.097 0.000 1.146 357 T CB -0.434 68.513 68.868 0.131 0.000 0.865 357 T HN 0.245 nan 8.240 nan 0.000 0.435 358 L N 0.489 121.802 121.223 0.150 0.000 2.093 358 L HA -0.040 4.300 4.340 0.000 0.000 0.208 358 L C 2.880 179.764 176.870 0.023 0.000 1.085 358 L CA 1.171 56.126 54.840 0.193 0.000 0.755 358 L CB -0.553 41.785 42.059 0.464 0.000 0.904 358 L HN 0.179 nan 8.230 nan 0.000 0.435 359 R N 0.230 120.736 120.500 0.010 0.000 2.083 359 R HA -0.163 4.177 4.340 0.000 0.000 0.237 359 R C 2.237 178.432 176.300 -0.175 0.000 1.137 359 R CA 1.759 57.713 56.100 -0.244 0.000 0.951 359 R CB -0.219 30.065 30.300 -0.027 0.000 0.851 359 R HN 0.140 nan 8.270 nan 0.000 0.434 360 V N 1.347 121.215 119.914 -0.077 0.000 2.295 360 V HA -0.245 3.875 4.120 0.000 0.000 0.246 360 V C 2.382 178.450 176.094 -0.043 0.000 1.049 360 V CA 1.716 63.971 62.300 -0.074 0.000 1.024 360 V CB -0.363 31.455 31.823 -0.008 0.000 0.648 360 V HN 0.347 nan 8.190 nan 0.000 0.447 361 L N -1.608 119.589 121.223 -0.044 0.000 2.093 361 L HA -0.187 4.153 4.340 0.000 0.000 0.208 361 L C 2.484 179.378 176.870 0.040 0.000 1.085 361 L CA 1.700 56.532 54.840 -0.015 0.000 0.755 361 L CB -0.708 41.304 42.059 -0.079 0.000 0.904 361 L HN 0.352 nan 8.230 nan 0.000 0.435 362 Y N 1.658 121.861 120.300 -0.161 0.000 2.128 362 Y HA -0.290 4.260 4.550 0.001 0.000 0.284 362 Y C 2.545 178.370 175.900 -0.125 0.000 1.154 362 Y CA 1.730 59.709 58.100 -0.201 0.000 1.149 362 Y CB -0.298 37.882 38.460 -0.465 0.000 0.976 362 Y HN 0.241 nan 8.280 nan 0.000 0.505 363 N N 0.131 118.899 118.700 0.113 0.000 2.223 363 N HA -0.154 4.586 4.740 0.000 0.000 0.185 363 N C 1.971 177.503 175.510 0.037 0.000 1.016 363 N CA 1.450 54.529 53.050 0.049 0.000 0.863 363 N CB -0.523 37.937 38.487 -0.044 0.000 0.983 363 N HN 0.407 nan 8.380 nan 0.000 0.429 364 L N -0.492 120.784 121.223 0.088 0.000 2.046 364 L HA -0.132 4.208 4.340 0.000 0.000 0.208 364 L C 2.204 179.096 176.870 0.036 0.000 1.077 364 L CA 0.976 55.952 54.840 0.227 0.000 0.747 364 L CB -0.524 41.728 42.059 0.321 0.000 0.896 364 L HN 0.049 nan 8.230 nan 0.000 0.432 365 F N 1.095 120.752 119.950 -0.487 0.000 2.095 365 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 365 F C 2.487 177.978 175.800 -0.516 0.000 1.104 365 F CA 2.159 59.531 58.000 -1.048 0.000 1.232 365 F CB -0.500 37.908 39.000 -0.986 0.000 0.987 365 F HN -0.064 nan 8.300 nan 0.000 0.475 366 T N 0.399 114.773 114.554 -0.301 0.000 2.720 366 T HA -0.259 4.092 4.350 0.000 0.000 0.268 366 T C 1.968 176.475 174.700 -0.322 0.000 1.037 366 T CA 1.902 63.842 62.100 -0.267 0.000 1.144 366 T CB -0.328 68.530 68.868 -0.017 0.000 0.864 366 T HN 0.285 nan 8.240 nan 0.000 0.444 367 K N -0.252 119.974 120.400 -0.289 0.000 2.076 367 K HA -0.024 4.296 4.320 0.000 0.000 0.204 367 K C 1.023 177.354 176.600 -0.449 0.000 1.051 367 K CA 1.141 57.179 56.287 -0.414 0.000 0.949 367 K CB 0.009 32.153 32.500 -0.594 0.000 0.726 367 K HN 0.376 nan 8.250 nan 0.000 0.443 368 Y N 0.548 120.728 120.300 -0.200 0.000 2.531 368 Y HA 0.204 4.755 4.550 0.001 0.000 0.249 368 Y C 1.414 177.272 175.900 -0.071 0.000 1.168 368 Y CA -0.444 57.609 58.100 -0.078 0.000 1.226 368 Y CB 0.429 38.926 38.460 0.062 0.000 1.177 368 Y HN 0.071 nan 8.280 nan 0.000 0.527 369 R N -0.303 120.029 120.500 -0.279 0.000 2.200 369 R HA -0.135 4.205 4.340 0.000 0.000 0.234 369 R C 0.782 177.051 176.300 -0.052 0.000 1.127 369 R CA 1.698 57.582 56.100 -0.359 0.000 0.989 369 R CB -0.333 29.371 30.300 -0.994 0.000 0.869 369 R HN 0.153 nan 8.270 nan 0.000 0.459 370 N N 0.957 119.635 118.700 -0.036 0.000 2.494 370 N HA 0.019 4.759 4.740 0.000 0.000 0.182 370 N C -0.088 175.478 175.510 0.093 0.000 1.076 370 N CA 0.391 53.451 53.050 0.016 0.000 0.908 370 N CB 0.201 38.678 38.487 -0.016 0.000 0.967 370 N HN 0.008 nan 8.380 nan 0.000 0.449 371 V N 2.651 122.667 119.914 0.170 0.000 2.529 371 V HA -0.016 4.104 4.120 0.000 0.000 0.292 371 V C 0.770 177.009 176.094 0.243 0.000 1.028 371 V CA 0.172 62.594 62.300 0.204 0.000 1.074 371 V CB 0.630 32.580 31.823 0.212 0.000 0.958 371 V HN 0.078 nan 8.190 nan 0.000 0.481 372 E N 0.000 120.293 120.200 0.155 0.000 2.725 372 E HA 0.000 4.350 4.350 0.000 0.000 0.291 372 E CA 0.000 56.462 56.400 0.104 0.000 0.976 372 E CB 0.000 29.734 29.700 0.056 0.000 0.812 372 E HN 0.000 nan 8.360 nan 0.000 0.440