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 1rj7_1_D DATA FIRST_RESID 247 DATA SEQUENCE QPAVVHLQGQ GSAIQVKNDL SGGVLNDWSR ITMNPKVFKL HPRSGELEVL DATA SEQUENCE VDGTYFIYSQ VEVYYINFTD FASYEVVVDE KPFLQCTRSI ETGKTNYNTC DATA SEQUENCE YTAGVCLLKA RQKIAVKMVH ADISINMSKH TTFFGAIRLG EAPA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 247 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 247 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 247 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 248 P HA 0.599 nan 4.420 nan 0.000 0.265 248 P C -0.715 176.616 177.300 0.052 0.000 1.193 248 P CA 0.845 63.956 63.100 0.019 0.000 0.765 248 P CB 1.246 32.961 31.700 0.026 0.000 0.823 249 A N 2.373 125.240 122.820 0.079 0.000 2.324 249 A HA 0.716 5.036 4.320 0.000 0.000 0.330 249 A C -0.282 177.492 177.584 0.317 0.000 1.165 249 A CA -0.479 51.649 52.037 0.152 0.000 0.813 249 A CB 1.147 20.209 19.000 0.103 0.000 1.197 249 A HN 0.481 nan 8.150 nan 0.000 0.484 250 V N -0.643 119.460 119.914 0.315 0.000 3.130 250 V HA 0.923 5.043 4.120 0.000 0.000 0.310 250 V C -0.784 175.348 176.094 0.063 0.000 1.158 250 V CA -0.776 61.666 62.300 0.236 0.000 1.029 250 V CB 1.130 33.039 31.823 0.143 0.000 1.057 250 V HN 1.573 nan 8.190 nan 0.000 0.436 251 V N 1.350 121.118 119.914 -0.242 0.000 2.808 251 V HA 0.761 4.882 4.120 0.000 0.000 0.308 251 V C -1.730 174.215 176.094 -0.249 0.000 1.099 251 V CA -0.178 61.897 62.300 -0.375 0.000 0.920 251 V CB 2.112 33.398 31.823 -0.895 0.000 1.014 251 V HN 1.378 nan 8.190 nan 0.000 0.425 252 H N 5.694 124.619 119.070 -0.240 0.000 3.078 252 H HA 0.643 5.199 4.556 0.000 0.000 0.319 252 H C -1.285 173.943 175.328 -0.167 0.000 0.995 252 H CA -0.367 55.574 56.048 -0.180 0.000 1.417 252 H CB 1.194 30.936 29.762 -0.034 0.000 1.598 252 H HN 0.706 nan 8.280 nan 0.000 0.515 253 L N 4.286 125.181 121.223 -0.546 0.000 2.334 253 L HA 0.466 4.807 4.340 0.000 0.000 0.277 253 L C -0.040 176.699 176.870 -0.217 0.000 1.075 253 L CA -0.572 54.052 54.840 -0.361 0.000 0.804 253 L CB 1.550 43.265 42.059 -0.574 0.000 1.174 253 L HN 0.574 nan 8.230 nan 0.000 0.438 254 Q N 0.658 120.552 119.800 0.158 0.000 2.413 254 Q HA 0.494 4.834 4.340 0.000 0.000 0.276 254 Q C -0.090 176.171 176.000 0.435 0.000 1.099 254 Q CA -0.874 55.111 55.803 0.302 0.000 0.814 254 Q CB 2.368 31.217 28.738 0.185 0.000 1.379 254 Q HN 0.783 nan 8.270 nan 0.000 0.436 255 G N 0.284 109.277 108.800 0.320 0.000 2.594 255 G HA2 0.098 4.058 3.960 0.000 0.000 0.243 255 G HA3 0.098 4.058 3.960 0.000 0.000 0.243 255 G C 0.256 175.178 174.900 0.038 0.000 1.229 255 G CA 0.057 45.202 45.100 0.076 0.000 0.843 255 G HN 0.765 nan 8.290 nan 0.000 0.578 256 Q N 0.082 119.866 119.800 -0.027 0.000 2.101 256 Q HA 0.290 4.630 4.340 0.000 0.000 0.236 256 Q C 0.778 176.756 176.000 -0.037 0.000 0.772 256 Q CA 0.172 55.963 55.803 -0.019 0.000 0.944 256 Q CB 0.651 29.390 28.738 0.003 0.000 1.171 256 Q HN 0.642 nan 8.270 nan 0.000 0.463 257 G N 1.273 110.037 108.800 -0.059 0.000 2.990 257 G HA2 0.503 4.463 3.960 0.000 0.000 0.208 257 G HA3 0.503 4.463 3.960 0.000 0.000 0.208 257 G C 0.000 174.875 174.900 -0.042 0.000 1.334 257 G CA 0.055 45.123 45.100 -0.053 0.000 1.024 257 G HN 0.252 nan 8.290 nan 0.000 0.574 258 S N -0.582 115.097 115.700 -0.036 0.000 2.218 258 S HA 0.644 5.114 4.470 0.000 0.000 0.225 258 S C 0.616 175.214 174.600 -0.003 0.000 1.243 258 S CA 0.286 58.472 58.200 -0.023 0.000 1.057 258 S CB 0.032 63.218 63.200 -0.023 0.000 0.985 258 S HN 1.385 nan 8.310 nan 0.000 0.434 259 A N 0.263 123.097 122.820 0.022 0.000 2.289 259 A HA 0.676 4.996 4.320 0.000 0.000 0.298 259 A C -0.443 177.180 177.584 0.066 0.000 1.208 259 A CA -0.667 51.437 52.037 0.112 0.000 0.845 259 A CB -0.495 18.609 19.000 0.175 0.000 1.125 259 A HN 0.636 nan 8.150 nan 0.000 0.517 260 I N 1.816 122.409 120.570 0.039 0.000 2.336 260 I HA 0.190 4.361 4.170 0.000 0.000 0.292 260 I C 0.064 176.146 176.117 -0.059 0.000 0.991 260 I CA -0.467 60.812 61.300 -0.034 0.000 1.227 260 I CB 1.805 39.754 38.000 -0.086 0.000 1.366 260 I HN 0.701 nan 8.210 nan 0.000 0.466 261 Q N 5.654 125.411 119.800 -0.071 0.000 2.389 261 Q HA 0.173 4.513 4.340 0.000 0.000 0.244 261 Q C 0.411 176.347 176.000 -0.107 0.000 1.056 261 Q CA -0.006 55.733 55.803 -0.106 0.000 0.908 261 Q CB 1.197 29.880 28.738 -0.092 0.000 1.273 261 Q HN 0.618 nan 8.270 nan 0.000 0.471 262 V N 4.500 124.336 119.914 -0.129 0.000 2.370 262 V HA -0.331 3.789 4.120 0.000 0.000 0.252 262 V C 2.084 178.122 176.094 -0.094 0.000 1.068 262 V CA 2.355 64.586 62.300 -0.115 0.000 1.061 262 V CB -0.493 31.251 31.823 -0.131 0.000 0.656 262 V HN 0.797 nan 8.190 nan 0.000 0.455 263 K N -0.059 120.270 120.400 -0.118 0.000 2.057 263 K HA -0.159 4.161 4.320 0.000 0.000 0.206 263 K C 1.709 178.294 176.600 -0.026 0.000 1.050 263 K CA 1.685 57.917 56.287 -0.092 0.000 0.935 263 K CB -0.050 32.375 32.500 -0.126 0.000 0.715 263 K HN 0.482 nan 8.250 nan 0.000 0.439 264 N N 0.225 118.901 118.700 -0.040 0.000 2.282 264 N HA -0.015 4.725 4.740 0.000 0.000 0.185 264 N C 0.136 175.629 175.510 -0.027 0.000 1.099 264 N CA 0.575 53.611 53.050 -0.024 0.000 0.878 264 N CB 0.653 39.123 38.487 -0.029 0.000 0.993 264 N HN 0.193 nan 8.380 nan 0.000 0.481 265 D N -0.084 120.292 120.400 -0.041 0.000 2.449 265 D HA 0.238 4.878 4.640 0.000 0.000 0.210 265 D C 0.484 176.753 176.300 -0.051 0.000 1.094 265 D CA 0.166 54.138 54.000 -0.046 0.000 0.846 265 D CB 1.427 42.193 40.800 -0.057 0.000 1.003 265 D HN 0.125 nan 8.370 nan 0.000 0.504 266 L N 0.132 121.327 121.223 -0.047 0.000 2.279 266 L HA 0.476 4.817 4.340 0.000 0.000 0.262 266 L C 0.080 176.939 176.870 -0.018 0.000 1.019 266 L CA -1.011 53.802 54.840 -0.046 0.000 0.823 266 L CB 1.952 43.974 42.059 -0.062 0.000 1.358 266 L HN -0.231 nan 8.230 nan 0.000 0.432 267 S N -0.842 114.849 115.700 -0.015 0.000 2.474 267 S HA 0.550 5.021 4.470 0.000 0.000 0.321 267 S C 0.582 175.185 174.600 0.005 0.000 1.080 267 S CA -0.051 58.148 58.200 -0.001 0.000 1.106 267 S CB 1.153 64.351 63.200 -0.004 0.000 0.984 267 S HN 1.099 nan 8.310 nan 0.000 0.464 268 G N 2.192 111.004 108.800 0.020 0.000 2.283 268 G HA2 0.061 4.021 3.960 0.000 0.000 0.280 268 G HA3 0.061 4.021 3.960 0.000 0.000 0.280 268 G C 1.227 176.144 174.900 0.028 0.000 1.029 268 G CA 0.548 45.662 45.100 0.024 0.000 0.840 268 G HN 2.450 nan 8.290 nan 0.000 0.505 269 G N -3.023 105.793 108.800 0.026 0.000 2.212 269 G HA2 -0.123 3.838 3.960 0.000 0.000 0.266 269 G HA3 -0.123 3.838 3.960 0.000 0.000 0.266 269 G C 0.601 175.482 174.900 -0.032 0.000 0.978 269 G CA 0.586 45.688 45.100 0.003 0.000 0.632 269 G HN 1.728 nan 8.290 nan 0.000 0.537 270 V N 2.747 122.645 119.914 -0.026 0.000 2.479 270 V HA 0.345 4.466 4.120 0.000 0.000 0.281 270 V C 1.358 177.412 176.094 -0.068 0.000 1.031 270 V CA -0.196 62.084 62.300 -0.033 0.000 1.038 270 V CB 1.145 32.965 31.823 -0.005 0.000 0.981 270 V HN 0.350 nan 8.190 nan 0.000 0.478 271 L N 5.884 127.049 121.223 -0.097 0.000 2.410 271 L HA 0.264 4.604 4.340 0.000 0.000 0.273 271 L C 0.991 177.741 176.870 -0.200 0.000 1.152 271 L CA -0.033 54.674 54.840 -0.222 0.000 0.855 271 L CB 0.426 42.300 42.059 -0.309 0.000 1.129 271 L HN 0.941 nan 8.230 nan 0.000 0.463 272 N N -0.084 118.402 118.700 -0.356 0.000 2.036 272 N HA -0.033 4.707 4.740 0.000 0.000 0.228 272 N C -0.087 175.261 175.510 -0.270 0.000 1.368 272 N CA -0.280 52.647 53.050 -0.205 0.000 0.846 272 N CB 0.177 38.631 38.487 -0.054 0.000 1.145 272 N HN 0.419 nan 8.380 nan 0.000 0.502 273 D N 0.933 121.052 120.400 -0.467 0.000 2.767 273 D HA 0.180 4.820 4.640 0.000 0.000 0.241 273 D C -1.147 174.956 176.300 -0.328 0.000 1.187 273 D CA -0.271 53.551 54.000 -0.297 0.000 0.999 273 D CB -0.399 40.258 40.800 -0.238 0.000 1.042 273 D HN 0.181 nan 8.370 nan 0.000 0.510 274 W N 1.153 122.461 121.300 0.012 0.000 2.417 274 W HA 0.333 4.993 4.660 0.001 0.000 0.317 274 W C 0.705 177.225 176.519 0.002 0.000 1.121 274 W CA -1.067 56.287 57.345 0.014 0.000 1.208 274 W CB 1.380 30.863 29.460 0.039 0.000 1.253 274 W HN -0.011 nan 8.180 nan 0.000 0.533 275 S N 3.185 119.053 115.700 0.281 0.000 2.442 275 S HA 0.369 4.839 4.470 0.000 0.000 0.297 275 S C -0.048 174.626 174.600 0.123 0.000 1.131 275 S CA -1.041 57.251 58.200 0.152 0.000 1.092 275 S CB 0.252 63.516 63.200 0.105 0.000 0.998 275 S HN 0.506 nan 8.310 nan 0.000 0.478 276 R N 5.096 125.642 120.500 0.077 0.000 2.309 276 R HA 0.295 4.635 4.340 0.000 0.000 0.331 276 R C 1.019 177.344 176.300 0.041 0.000 1.116 276 R CA -0.162 55.957 56.100 0.031 0.000 0.970 276 R CB -0.088 30.221 30.300 0.015 0.000 1.024 276 R HN 0.786 nan 8.270 nan 0.000 0.472 277 I N 1.776 122.378 120.570 0.053 0.000 2.235 277 I HA -0.055 4.116 4.170 0.000 0.000 0.241 277 I C 0.156 176.305 176.117 0.054 0.000 1.085 277 I CA 1.019 62.361 61.300 0.071 0.000 1.378 277 I CB 0.514 38.587 38.000 0.121 0.000 1.076 277 I HN 0.688 nan 8.210 nan 0.000 0.415 278 T N 1.470 116.054 114.554 0.050 0.000 2.881 278 T HA 0.508 4.858 4.350 0.000 0.000 0.290 278 T C -0.925 173.778 174.700 0.005 0.000 1.000 278 T CA -0.660 61.461 62.100 0.035 0.000 0.978 278 T CB 1.210 70.105 68.868 0.045 0.000 0.997 278 T HN 0.272 nan 8.240 nan 0.000 0.443 279 M N 5.652 125.266 119.600 0.022 0.000 2.310 279 M HA 0.335 4.815 4.480 0.000 0.000 0.242 279 M C -1.370 174.993 176.300 0.104 0.000 1.000 279 M CA -0.661 54.657 55.300 0.031 0.000 0.970 279 M CB 1.228 33.825 32.600 -0.005 0.000 2.191 279 M HN 0.559 nan 8.290 nan 0.000 0.470 280 N N 6.132 124.949 118.700 0.195 0.000 2.427 280 N HA 0.185 4.925 4.740 0.000 0.000 0.269 280 N C -2.123 173.477 175.510 0.150 0.000 1.235 280 N CA -1.018 52.135 53.050 0.172 0.000 0.934 280 N CB 1.118 39.725 38.487 0.200 0.000 1.121 280 N HN 0.412 nan 8.380 nan 0.000 0.480 281 P HA 0.016 nan 4.420 nan 0.000 0.233 281 P C 0.528 177.840 177.300 0.020 0.000 1.167 281 P CA 0.973 64.104 63.100 0.052 0.000 0.770 281 P CB 0.395 32.112 31.700 0.030 0.000 0.837 282 K N -0.970 119.435 120.400 0.008 0.000 2.305 282 K HA 0.053 4.373 4.320 0.000 0.000 0.199 282 K C 1.408 177.968 176.600 -0.068 0.000 1.047 282 K CA 0.743 57.017 56.287 -0.021 0.000 0.976 282 K CB 0.035 32.526 32.500 -0.016 0.000 0.765 282 K HN 0.034 nan 8.250 nan 0.000 0.474 283 V N -0.242 119.603 119.914 -0.116 0.000 3.307 283 V HA 0.167 4.287 4.120 0.000 0.000 0.244 283 V C -0.114 175.669 176.094 -0.519 0.000 1.196 283 V CA 0.363 62.463 62.300 -0.334 0.000 1.132 283 V CB 0.225 31.761 31.823 -0.478 0.000 0.875 283 V HN -0.019 nan 8.190 nan 0.000 0.468 284 F N 0.517 120.475 119.950 0.013 0.000 2.532 284 F HA 0.666 5.194 4.527 0.001 0.000 0.321 284 F C -0.140 175.631 175.800 -0.049 0.000 1.089 284 F CA -1.004 56.977 58.000 -0.031 0.000 0.926 284 F CB 1.815 40.781 39.000 -0.057 0.000 1.168 284 F HN -0.235 nan 8.300 nan 0.000 0.459 285 K N 3.240 123.727 120.400 0.144 0.000 2.471 285 K HA 0.603 4.924 4.320 0.000 0.000 0.252 285 K C -1.909 174.694 176.600 0.006 0.000 0.938 285 K CA -0.834 55.463 56.287 0.017 0.000 0.796 285 K CB 1.851 34.315 32.500 -0.059 0.000 1.161 285 K HN 0.652 nan 8.250 nan 0.000 0.425 286 L N 4.613 125.816 121.223 -0.034 0.000 2.312 286 L HA 0.306 4.646 4.340 0.000 0.000 0.281 286 L C -0.894 175.945 176.870 -0.052 0.000 1.070 286 L CA 0.101 54.950 54.840 0.015 0.000 0.805 286 L CB 0.775 42.850 42.059 0.026 0.000 1.174 286 L HN 0.660 nan 8.230 nan 0.000 0.434 287 H N 6.348 125.461 119.070 0.072 0.000 2.690 287 H HA 0.231 4.788 4.556 0.000 0.000 0.280 287 H C -1.865 173.517 175.328 0.089 0.000 1.138 287 H CA -1.551 54.538 56.048 0.068 0.000 1.241 287 H CB 0.920 30.718 29.762 0.060 0.000 1.394 287 H HN 0.560 nan 8.280 nan 0.000 0.489 288 P HA -0.131 nan 4.420 nan 0.000 0.219 288 P C 1.737 179.102 177.300 0.108 0.000 1.146 288 P CA 1.041 64.218 63.100 0.129 0.000 0.808 288 P CB 0.339 32.086 31.700 0.078 0.000 0.779 289 R N -0.450 120.114 120.500 0.106 0.000 2.080 289 R HA 0.006 4.347 4.340 0.000 0.000 0.222 289 R C 2.192 178.532 176.300 0.066 0.000 1.107 289 R CA 1.863 58.005 56.100 0.071 0.000 0.980 289 R CB -0.487 29.852 30.300 0.065 0.000 0.879 289 R HN 0.281 nan 8.270 nan 0.000 0.439 290 S N -1.514 114.242 115.700 0.093 0.000 2.524 290 S HA 0.101 4.571 4.470 0.000 0.000 0.216 290 S C 1.305 175.965 174.600 0.100 0.000 0.987 290 S CA 0.528 58.767 58.200 0.065 0.000 0.909 290 S CB 0.853 64.067 63.200 0.023 0.000 0.781 290 S HN 0.469 nan 8.310 nan 0.000 0.521 291 G N 1.031 109.936 108.800 0.174 0.000 2.155 291 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 291 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 291 G C -0.290 174.810 174.900 0.333 0.000 0.983 291 G CA 0.296 45.573 45.100 0.295 0.000 0.676 291 G HN 0.635 nan 8.290 nan 0.000 0.528 292 E N -0.611 119.727 120.200 0.230 0.000 2.313 292 E HA 0.510 4.861 4.350 0.000 0.000 0.276 292 E C -0.225 176.524 176.600 0.247 0.000 1.031 292 E CA -0.793 55.716 56.400 0.181 0.000 0.857 292 E CB 1.563 31.256 29.700 -0.011 0.000 1.040 292 E HN 0.173 nan 8.360 nan 0.000 0.408 293 L N 3.199 124.532 121.223 0.183 0.000 2.277 293 L HA 0.222 4.563 4.340 0.000 0.000 0.284 293 L C -0.427 176.498 176.870 0.091 0.000 1.028 293 L CA -0.043 54.833 54.840 0.059 0.000 0.835 293 L CB 1.016 42.925 42.059 -0.249 0.000 1.215 293 L HN 0.483 nan 8.230 nan 0.000 0.425 294 E N 3.746 124.046 120.200 0.166 0.000 2.249 294 E HA 0.472 4.822 4.350 0.000 0.000 0.280 294 E C -0.973 175.670 176.600 0.072 0.000 1.016 294 E CA -0.791 55.684 56.400 0.127 0.000 0.830 294 E CB 1.487 31.334 29.700 0.246 0.000 1.081 294 E HN 0.549 nan 8.360 nan 0.000 0.395 295 V N 3.249 123.127 119.914 -0.059 0.000 2.439 295 V HA 0.278 4.398 4.120 0.000 0.000 0.282 295 V C 0.607 176.633 176.094 -0.113 0.000 1.039 295 V CA -0.389 61.790 62.300 -0.202 0.000 0.913 295 V CB 1.160 32.679 31.823 -0.508 0.000 0.983 295 V HN 0.789 nan 8.190 nan 0.000 0.460 296 L N 3.784 124.935 121.223 -0.120 0.000 2.585 296 L HA 0.381 4.722 4.340 0.000 0.000 0.226 296 L C 0.156 177.001 176.870 -0.042 0.000 1.113 296 L CA 0.340 55.143 54.840 -0.061 0.000 0.876 296 L CB 0.642 42.664 42.059 -0.062 0.000 1.072 296 L HN 0.581 nan 8.230 nan 0.000 0.468 297 V N -1.295 118.600 119.914 -0.031 0.000 3.007 297 V HA 0.291 4.411 4.120 0.000 0.000 0.311 297 V C -0.868 175.271 176.094 0.076 0.000 1.120 297 V CA -1.071 61.230 62.300 0.003 0.000 0.980 297 V CB 2.588 34.396 31.823 -0.025 0.000 1.033 297 V HN -0.085 nan 8.190 nan 0.000 0.429 298 D N 1.669 122.103 120.400 0.057 0.000 2.400 298 D HA 0.532 5.172 4.640 0.000 0.000 0.238 298 D C 0.409 176.765 176.300 0.094 0.000 1.157 298 D CA 1.196 55.252 54.000 0.093 0.000 0.889 298 D CB 1.187 42.011 40.800 0.038 0.000 1.199 298 D HN 1.006 nan 8.370 nan 0.000 0.436 299 G N -0.492 108.392 108.800 0.141 0.000 2.356 299 G HA2 0.359 4.319 3.960 0.000 0.000 0.294 299 G HA3 0.359 4.319 3.960 0.000 0.000 0.294 299 G C -1.291 173.544 174.900 -0.108 0.000 1.423 299 G CA -0.809 44.208 45.100 -0.138 0.000 0.806 299 G HN 0.305 nan 8.290 nan 0.000 0.527 300 T N 1.091 115.519 114.554 -0.210 0.000 2.728 300 T HA 0.531 4.881 4.350 0.000 0.000 0.296 300 T C -1.184 173.419 174.700 -0.160 0.000 0.940 300 T CA 0.387 62.444 62.100 -0.072 0.000 1.013 300 T CB 0.282 69.132 68.868 -0.029 0.000 0.912 300 T HN 0.313 nan 8.240 nan 0.000 0.484 301 Y N 1.971 122.347 120.300 0.126 0.000 2.350 301 Y HA 0.483 5.033 4.550 0.000 0.000 0.338 301 Y C -0.324 175.738 175.900 0.270 0.000 0.961 301 Y CA -1.526 56.688 58.100 0.189 0.000 1.100 301 Y CB 1.203 39.752 38.460 0.149 0.000 1.179 301 Y HN 0.634 nan 8.280 nan 0.000 0.454 302 F N 5.397 125.525 119.950 0.297 0.000 2.404 302 F HA 0.582 5.109 4.527 0.000 0.000 0.358 302 F C -0.740 175.257 175.800 0.329 0.000 1.120 302 F CA -0.994 57.183 58.000 0.294 0.000 1.144 302 F CB 0.118 39.266 39.000 0.247 0.000 1.133 302 F HN 0.314 nan 8.300 nan 0.000 0.495 303 I N 7.805 128.246 120.570 -0.214 0.000 2.441 303 I HA 0.342 4.512 4.170 0.000 0.000 0.295 303 I C -1.059 174.855 176.117 -0.338 0.000 0.994 303 I CA -0.935 60.268 61.300 -0.162 0.000 1.144 303 I CB 1.459 39.495 38.000 0.060 0.000 1.314 303 I HN 0.600 nan 8.210 nan 0.000 0.445 304 Y N 3.352 123.509 120.300 -0.237 0.000 2.609 304 Y HA 0.867 5.418 4.550 0.000 0.000 0.342 304 Y C -0.738 175.138 175.900 -0.040 0.000 1.058 304 Y CA -1.196 56.768 58.100 -0.228 0.000 1.055 304 Y CB 1.676 40.082 38.460 -0.089 0.000 1.292 304 Y HN 0.527 nan 8.280 nan 0.000 0.476 305 S N 1.181 116.850 115.700 -0.051 0.000 2.543 305 S HA 0.505 4.975 4.470 0.000 0.000 0.274 305 S C -1.833 172.621 174.600 -0.242 0.000 1.149 305 S CA -0.892 57.256 58.200 -0.087 0.000 0.866 305 S CB 2.008 65.112 63.200 -0.161 0.000 1.111 305 S HN 1.029 nan 8.310 nan 0.000 0.457 306 Q N 1.581 121.143 119.800 -0.395 0.000 2.285 306 Q HA 0.659 5.000 4.340 0.000 0.000 0.269 306 Q C -2.049 173.727 176.000 -0.374 0.000 1.030 306 Q CA -0.748 54.801 55.803 -0.423 0.000 0.788 306 Q CB 2.087 30.295 28.738 -0.883 0.000 1.266 306 Q HN 0.744 nan 8.270 nan 0.000 0.438 307 V N 3.357 123.138 119.914 -0.222 0.000 2.444 307 V HA 0.325 4.446 4.120 0.000 0.000 0.294 307 V C -0.514 175.557 176.094 -0.039 0.000 1.022 307 V CA -0.743 61.437 62.300 -0.201 0.000 0.850 307 V CB 1.621 33.193 31.823 -0.418 0.000 0.992 307 V HN 0.794 nan 8.190 nan 0.000 0.426 308 E N 3.649 123.850 120.200 0.002 0.000 2.105 308 E HA 0.417 4.767 4.350 0.000 0.000 0.285 308 E C -1.044 175.612 176.600 0.094 0.000 1.055 308 E CA -0.298 56.158 56.400 0.093 0.000 0.843 308 E CB 1.269 31.066 29.700 0.162 0.000 1.067 308 E HN 0.539 nan 8.360 nan 0.000 0.398 309 V N 6.411 126.363 119.914 0.062 0.000 2.439 309 V HA 0.072 4.192 4.120 0.000 0.000 0.282 309 V C 0.017 176.119 176.094 0.013 0.000 1.039 309 V CA -0.246 62.046 62.300 -0.015 0.000 0.913 309 V CB 0.773 32.557 31.823 -0.065 0.000 0.983 309 V HN 0.750 nan 8.190 nan 0.000 0.460 310 Y N 3.753 123.985 120.300 -0.114 0.000 2.471 310 Y HA 0.551 5.102 4.550 0.000 0.000 0.249 310 Y C -0.343 175.447 175.900 -0.184 0.000 1.116 310 Y CA -0.888 57.028 58.100 -0.306 0.000 1.240 310 Y CB 0.209 38.308 38.460 -0.602 0.000 1.251 310 Y HN 0.442 nan 8.280 nan 0.000 0.527 311 Y N 1.110 121.045 120.300 -0.609 0.000 2.521 311 Y HA 0.656 5.206 4.550 0.000 0.000 0.332 311 Y C -1.564 174.111 175.900 -0.375 0.000 1.121 311 Y CA -2.016 55.821 58.100 -0.439 0.000 1.037 311 Y CB 1.574 39.736 38.460 -0.497 0.000 1.330 311 Y HN -0.041 nan 8.280 nan 0.000 0.452 312 I N 3.505 123.747 120.570 -0.547 0.000 2.934 312 I HA 0.524 4.695 4.170 0.000 0.000 0.306 312 I C -1.220 174.659 176.117 -0.397 0.000 1.110 312 I CA -1.051 60.041 61.300 -0.348 0.000 1.019 312 I CB 2.709 40.549 38.000 -0.267 0.000 1.227 312 I HN 0.631 nan 8.210 nan 0.000 0.434 313 N N 2.012 120.534 118.700 -0.297 0.000 2.308 313 N HA 0.471 5.211 4.740 0.000 0.000 0.283 313 N C -0.851 174.467 175.510 -0.320 0.000 1.105 313 N CA -0.535 52.253 53.050 -0.435 0.000 0.840 313 N CB 1.443 39.473 38.487 -0.761 0.000 1.633 313 N HN 0.600 nan 8.380 nan 0.000 0.476 314 F N -1.336 118.604 119.950 -0.017 0.000 3.021 314 F HA -0.241 4.286 4.527 0.000 0.000 0.294 314 F C 0.344 176.142 175.800 -0.004 0.000 0.761 314 F CA 1.084 59.080 58.000 -0.008 0.000 1.102 314 F CB -2.415 36.584 39.000 -0.002 0.000 1.380 314 F HN 0.477 nan 8.300 nan 0.000 0.387 315 T N -0.567 114.058 114.554 0.119 0.000 3.225 315 T HA 0.478 4.828 4.350 0.000 0.000 0.356 315 T C -0.046 174.681 174.700 0.044 0.000 1.460 315 T CA -0.041 62.114 62.100 0.091 0.000 1.126 315 T CB 1.204 70.135 68.868 0.106 0.000 1.321 315 T HN 0.062 nan 8.240 nan 0.000 0.478 316 D N 2.382 122.823 120.400 0.068 0.000 2.340 316 D HA 0.178 4.818 4.640 0.000 0.000 0.217 316 D C 0.063 176.420 176.300 0.095 0.000 1.081 316 D CA -0.173 53.850 54.000 0.039 0.000 0.842 316 D CB -0.107 40.710 40.800 0.029 0.000 0.934 316 D HN 0.303 nan 8.370 nan 0.000 0.511 317 F N 1.806 121.728 119.950 -0.046 0.000 2.366 317 F HA 0.641 5.169 4.527 0.000 0.000 0.366 317 F C -0.631 175.143 175.800 -0.045 0.000 1.096 317 F CA -1.474 56.502 58.000 -0.040 0.000 1.060 317 F CB 0.853 39.837 39.000 -0.027 0.000 1.282 317 F HN -0.005 nan 8.300 nan 0.000 0.450 318 A N 4.154 126.705 122.820 -0.449 0.000 2.327 318 A HA 0.726 5.046 4.320 0.000 0.000 0.283 318 A C -0.335 176.778 177.584 -0.786 0.000 1.127 318 A CA -0.181 51.566 52.037 -0.483 0.000 0.810 318 A CB 0.860 19.705 19.000 -0.258 0.000 1.066 318 A HN 0.780 nan 8.150 nan 0.000 0.492 319 S N 0.259 115.612 115.700 -0.579 0.000 2.543 319 S HA 0.692 5.162 4.470 0.000 0.000 0.274 319 S C -1.446 173.069 174.600 -0.141 0.000 1.149 319 S CA -0.493 57.401 58.200 -0.509 0.000 0.866 319 S CB 0.979 63.753 63.200 -0.710 0.000 1.111 319 S HN 1.548 nan 8.310 nan 0.000 0.457 320 Y N 0.487 120.681 120.300 -0.178 0.000 2.625 320 Y HA 0.842 5.393 4.550 0.000 0.000 0.338 320 Y C -1.160 174.684 175.900 -0.094 0.000 1.123 320 Y CA -0.990 57.036 58.100 -0.124 0.000 1.046 320 Y CB 0.877 39.256 38.460 -0.134 0.000 1.299 320 Y HN 0.567 nan 8.280 nan 0.000 0.464 321 E N 1.180 121.466 120.200 0.144 0.000 2.238 321 E HA 0.583 4.933 4.350 0.000 0.000 0.267 321 E C -1.567 175.108 176.600 0.125 0.000 0.887 321 E CA -1.333 55.100 56.400 0.054 0.000 0.769 321 E CB 2.984 32.705 29.700 0.034 0.000 1.187 321 E HN 0.524 nan 8.360 nan 0.000 0.416 322 V N 3.508 123.464 119.914 0.071 0.000 2.348 322 V HA 0.189 4.309 4.120 0.000 0.000 0.270 322 V C 0.009 176.162 176.094 0.099 0.000 1.037 322 V CA -0.588 61.745 62.300 0.056 0.000 0.872 322 V CB 0.694 32.550 31.823 0.054 0.000 1.002 322 V HN 0.468 nan 8.190 nan 0.000 0.464 323 V N 4.147 124.107 119.914 0.077 0.000 2.547 323 V HA 0.792 4.912 4.120 0.000 0.000 0.299 323 V C -0.369 175.777 176.094 0.086 0.000 1.040 323 V CA -0.609 61.744 62.300 0.088 0.000 0.913 323 V CB 1.867 33.720 31.823 0.051 0.000 0.992 323 V HN 0.414 nan 8.190 nan 0.000 0.449 324 V N 3.797 123.756 119.914 0.075 0.000 2.417 324 V HA 0.445 4.565 4.120 0.000 0.000 0.291 324 V C -0.178 175.919 176.094 0.006 0.000 1.024 324 V CA -0.355 61.959 62.300 0.023 0.000 0.861 324 V CB 0.947 32.752 31.823 -0.031 0.000 0.985 324 V HN 1.068 nan 8.190 nan 0.000 0.436 325 D N 4.008 124.405 120.400 -0.006 0.000 2.704 325 D HA -0.219 4.422 4.640 0.000 0.000 0.232 325 D C 0.978 177.277 176.300 -0.001 0.000 1.183 325 D CA 1.419 55.413 54.000 -0.011 0.000 0.647 325 D CB -0.706 40.083 40.800 -0.018 0.000 1.013 325 D HN 1.011 nan 8.370 nan 0.000 0.415 326 E N -2.380 117.824 120.200 0.007 0.000 3.799 326 E HA -0.293 4.058 4.350 0.000 0.000 0.320 326 E C 0.045 176.658 176.600 0.023 0.000 0.760 326 E CA 1.448 57.855 56.400 0.012 0.000 1.153 326 E CB -0.485 29.217 29.700 0.003 0.000 1.589 326 E HN 0.481 nan 8.360 nan 0.000 0.448 327 K N 1.040 121.457 120.400 0.029 0.000 2.213 327 K HA 0.324 4.644 4.320 0.000 0.000 0.270 327 K C -2.651 173.992 176.600 0.072 0.000 1.002 327 K CA -2.075 54.236 56.287 0.041 0.000 0.868 327 K CB 1.270 33.790 32.500 0.032 0.000 1.093 327 K HN -0.171 nan 8.250 nan 0.000 0.454 328 P HA -0.063 nan 4.420 nan 0.000 0.265 328 P C -0.569 176.838 177.300 0.180 0.000 1.193 328 P CA 0.083 63.241 63.100 0.097 0.000 0.765 328 P CB 0.335 32.072 31.700 0.060 0.000 0.823 329 F N 3.971 123.924 119.950 0.004 0.000 2.537 329 F HA 0.355 4.882 4.527 0.001 0.000 0.275 329 F C -0.421 175.379 175.800 0.000 0.000 0.947 329 F CA 0.632 58.636 58.000 0.007 0.000 1.238 329 F CB 0.065 39.072 39.000 0.012 0.000 1.071 329 F HN 0.046 nan 8.300 nan 0.000 0.749 330 L N 1.640 122.708 121.223 -0.258 0.000 2.354 330 L HA 0.537 4.878 4.340 0.000 0.000 0.269 330 L C -0.953 175.795 176.870 -0.203 0.000 1.005 330 L CA -0.677 53.944 54.840 -0.365 0.000 0.819 330 L CB 2.097 43.900 42.059 -0.427 0.000 1.311 330 L HN 0.053 nan 8.230 nan 0.000 0.423 331 Q N 1.520 121.189 119.800 -0.217 0.000 2.305 331 Q HA 0.445 4.785 4.340 0.000 0.000 0.271 331 Q C -1.823 173.995 176.000 -0.303 0.000 1.046 331 Q CA -0.488 55.179 55.803 -0.227 0.000 0.798 331 Q CB 2.759 31.429 28.738 -0.113 0.000 1.286 331 Q HN 0.757 nan 8.270 nan 0.000 0.435 332 C N 3.293 122.273 119.300 -0.533 0.000 2.379 332 C HA 0.904 5.364 4.460 0.000 0.000 0.323 332 C C -0.321 174.425 174.990 -0.407 0.000 1.262 332 C CA 0.081 58.774 59.018 -0.542 0.000 1.581 332 C CB 0.595 27.738 27.740 -0.996 0.000 2.221 332 C HN 0.869 nan 8.230 nan 0.000 0.497 333 T N 3.647 118.077 114.554 -0.208 0.000 2.900 333 T HA 0.750 5.101 4.350 0.000 0.000 0.295 333 T C -0.927 173.721 174.700 -0.087 0.000 1.044 333 T CA -0.689 61.318 62.100 -0.154 0.000 0.995 333 T CB 1.615 70.581 68.868 0.165 0.000 1.072 333 T HN 1.027 nan 8.240 nan 0.000 0.473 334 R N 0.967 121.394 120.500 -0.122 0.000 2.629 334 R HA 0.556 4.896 4.340 0.000 0.000 0.266 334 R C -1.498 174.788 176.300 -0.023 0.000 1.051 334 R CA -0.538 55.536 56.100 -0.043 0.000 0.895 334 R CB 2.182 32.454 30.300 -0.047 0.000 1.246 334 R HN 0.765 nan 8.270 nan 0.000 0.459 335 S N 3.539 119.253 115.700 0.023 0.000 2.457 335 S HA 0.576 5.047 4.470 0.000 0.000 0.289 335 S C -0.479 174.116 174.600 -0.008 0.000 1.163 335 S CA -0.423 57.794 58.200 0.029 0.000 1.078 335 S CB 0.660 63.887 63.200 0.045 0.000 0.987 335 S HN 0.370 nan 8.310 nan 0.000 0.482 336 I N 1.696 122.245 120.570 -0.034 0.000 2.722 336 I HA 0.289 4.460 4.170 0.000 0.000 0.295 336 I C -0.054 176.011 176.117 -0.086 0.000 1.161 336 I CA -0.584 60.679 61.300 -0.061 0.000 1.032 336 I CB 2.169 40.114 38.000 -0.092 0.000 1.244 336 I HN 0.513 nan 8.210 nan 0.000 0.421 337 E N 3.148 123.296 120.200 -0.087 0.000 2.360 337 E HA 0.190 4.540 4.350 0.000 0.000 0.269 337 E C -0.606 175.881 176.600 -0.188 0.000 1.022 337 E CA -0.191 56.149 56.400 -0.100 0.000 0.887 337 E CB 0.890 30.549 29.700 -0.068 0.000 0.990 337 E HN 0.519 nan 8.360 nan 0.000 0.426 338 T N 2.247 116.690 114.554 -0.185 0.000 2.813 338 T HA 0.347 4.697 4.350 0.000 0.000 0.297 338 T C 1.020 175.567 174.700 -0.255 0.000 1.036 338 T CA 0.335 62.265 62.100 -0.284 0.000 1.044 338 T CB 0.951 69.725 68.868 -0.157 0.000 0.993 338 T HN 0.809 nan 8.240 nan 0.000 0.535 339 G N 0.860 109.462 108.800 -0.330 0.000 2.225 339 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 339 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 339 G C -0.072 174.837 174.900 0.016 0.000 0.988 339 G CA 0.493 45.550 45.100 -0.071 0.000 0.625 339 G HN 0.918 nan 8.290 nan 0.000 0.527 340 K N -0.036 120.298 120.400 -0.110 0.000 2.527 340 K HA 0.603 4.924 4.320 0.000 0.000 0.260 340 K C -0.304 176.302 176.600 0.010 0.000 0.937 340 K CA -0.335 55.980 56.287 0.048 0.000 0.826 340 K CB 1.255 33.769 32.500 0.023 0.000 1.359 340 K HN 0.483 nan 8.250 nan 0.000 0.434 341 T N 0.466 115.128 114.554 0.179 0.000 2.784 341 T HA 0.169 4.519 4.350 0.000 0.000 0.291 341 T C -0.341 174.347 174.700 -0.019 0.000 0.942 341 T CA -0.478 61.707 62.100 0.141 0.000 1.161 341 T CB -0.326 68.611 68.868 0.115 0.000 0.885 341 T HN 0.499 nan 8.240 nan 0.000 0.534 342 N N 3.169 121.814 118.700 -0.091 0.000 2.531 342 N HA 0.231 4.971 4.740 0.000 0.000 0.268 342 N C -1.341 174.134 175.510 -0.059 0.000 1.023 342 N CA -0.541 52.481 53.050 -0.047 0.000 0.896 342 N CB 0.943 39.403 38.487 -0.045 0.000 1.233 342 N HN 0.614 nan 8.380 nan 0.000 0.512 343 Y N 1.253 121.615 120.300 0.103 0.000 2.480 343 Y HA 0.193 4.743 4.550 0.000 0.000 0.341 343 Y C 0.687 176.632 175.900 0.074 0.000 1.031 343 Y CA 0.233 58.398 58.100 0.109 0.000 1.295 343 Y CB 0.430 38.941 38.460 0.085 0.000 1.162 343 Y HN 0.238 nan 8.280 nan 0.000 0.523 344 N N 1.917 120.730 118.700 0.188 0.000 2.480 344 N HA 0.154 4.894 4.740 0.000 0.000 0.289 344 N C -1.135 174.447 175.510 0.119 0.000 1.073 344 N CA -0.494 52.631 53.050 0.125 0.000 0.885 344 N CB 1.921 40.446 38.487 0.064 0.000 1.421 344 N HN 0.554 nan 8.380 nan 0.000 0.503 345 T N -0.843 113.784 114.554 0.121 0.000 2.817 345 T HA 0.431 4.782 4.350 0.000 0.000 0.293 345 T C 0.167 174.938 174.700 0.120 0.000 0.964 345 T CA -0.423 61.743 62.100 0.111 0.000 1.085 345 T CB 0.084 69.022 68.868 0.117 0.000 0.921 345 T HN 0.380 nan 8.240 nan 0.000 0.502 346 C N 4.644 124.027 119.300 0.137 0.000 2.335 346 C HA 0.479 4.939 4.460 0.000 0.000 0.318 346 C C -0.571 174.573 174.990 0.258 0.000 1.150 346 C CA -1.208 57.915 59.018 0.174 0.000 1.466 346 C CB -1.586 26.258 27.740 0.173 0.000 2.024 346 C HN 0.958 nan 8.230 nan 0.000 0.429 347 Y N 2.113 122.472 120.300 0.099 0.000 2.342 347 Y HA 0.719 5.269 4.550 0.000 0.000 0.334 347 Y C 0.329 176.288 175.900 0.099 0.000 1.067 347 Y CA 0.351 58.524 58.100 0.120 0.000 1.128 347 Y CB 1.416 39.949 38.460 0.120 0.000 1.200 347 Y HN 0.627 nan 8.280 nan 0.000 0.464 348 T N 3.721 118.093 114.554 -0.303 0.000 2.821 348 T HA 0.870 5.220 4.350 0.000 0.000 0.306 348 T C -1.913 172.557 174.700 -0.383 0.000 1.313 348 T CA -0.078 61.904 62.100 -0.196 0.000 1.012 348 T CB 1.037 69.810 68.868 -0.159 0.000 1.298 348 T HN 1.115 nan 8.240 nan 0.000 0.502 349 A N 0.552 123.288 122.820 -0.140 0.000 2.608 349 A HA 0.933 5.253 4.320 0.000 0.000 0.292 349 A C -0.362 177.149 177.584 -0.122 0.000 1.066 349 A CA -0.108 51.824 52.037 -0.175 0.000 0.676 349 A CB 1.292 20.292 19.000 -0.000 0.000 1.277 349 A HN 1.623 nan 8.150 nan 0.000 0.413 350 G N -0.858 107.809 108.800 -0.222 0.000 2.547 350 G HA2 0.655 4.616 3.960 0.000 0.000 0.291 350 G HA3 0.655 4.616 3.960 0.000 0.000 0.291 350 G C -1.518 173.552 174.900 0.284 0.000 1.471 350 G CA 0.016 45.151 45.100 0.059 0.000 0.798 350 G HN 1.497 nan 8.290 nan 0.000 0.504 351 V N -0.528 119.670 119.914 0.473 0.000 2.547 351 V HA 0.760 4.880 4.120 0.000 0.000 0.299 351 V C 0.628 176.952 176.094 0.383 0.000 1.040 351 V CA -0.561 62.015 62.300 0.460 0.000 0.913 351 V CB 0.446 32.507 31.823 0.397 0.000 0.992 351 V HN 1.540 nan 8.190 nan 0.000 0.449 352 C N 3.188 122.612 119.300 0.206 0.000 3.288 352 C HA 0.780 5.241 4.460 0.000 0.000 0.318 352 C C -0.924 174.097 174.990 0.051 0.000 1.356 352 C CA -1.110 57.900 59.018 -0.013 0.000 1.359 352 C CB 0.822 28.253 27.740 -0.515 0.000 1.688 352 C HN 0.832 nan 8.230 nan 0.000 0.467 353 L N 1.768 122.996 121.223 0.009 0.000 2.289 353 L HA 0.731 5.071 4.340 0.000 0.000 0.285 353 L C -0.422 176.471 176.870 0.039 0.000 1.049 353 L CA -0.374 54.502 54.840 0.061 0.000 0.804 353 L CB 0.981 43.061 42.059 0.035 0.000 1.195 353 L HN 0.612 nan 8.230 nan 0.000 0.428 354 L N 3.034 124.337 121.223 0.133 0.000 2.354 354 L HA 0.576 4.917 4.340 0.000 0.000 0.269 354 L C -0.224 176.691 176.870 0.074 0.000 1.005 354 L CA -1.044 53.828 54.840 0.053 0.000 0.819 354 L CB 2.132 44.161 42.059 -0.050 0.000 1.311 354 L HN 0.481 nan 8.230 nan 0.000 0.423 355 K N 1.167 121.576 120.400 0.015 0.000 2.087 355 K HA 0.579 4.899 4.320 0.000 0.000 0.255 355 K C -0.204 176.398 176.600 0.002 0.000 0.988 355 K CA -0.562 55.735 56.287 0.016 0.000 0.915 355 K CB 1.708 34.208 32.500 -0.000 0.000 1.043 355 K HN 0.691 nan 8.250 nan 0.000 0.457 356 A N 1.591 124.416 122.820 0.008 0.000 2.561 356 A HA 0.018 4.338 4.320 0.000 0.000 0.234 356 A C 0.346 177.921 177.584 -0.015 0.000 1.055 356 A CA 0.594 52.628 52.037 -0.006 0.000 0.756 356 A CB -0.284 18.715 19.000 -0.001 0.000 0.986 356 A HN 0.840 nan 8.150 nan 0.000 0.505 357 R N -0.882 119.606 120.500 -0.019 0.000 3.840 357 R HA -0.155 4.185 4.340 0.000 0.000 0.464 357 R C 0.066 176.353 176.300 -0.021 0.000 0.986 357 R CA 1.575 57.671 56.100 -0.007 0.000 1.305 357 R CB -1.765 28.535 30.300 0.000 0.000 1.950 357 R HN 0.913 nan 8.270 nan 0.000 0.526 358 Q N 1.535 121.308 119.800 -0.044 0.000 2.421 358 Q HA 0.260 4.600 4.340 0.000 0.000 0.255 358 Q C -0.353 175.614 176.000 -0.056 0.000 1.013 358 Q CA 0.470 56.239 55.803 -0.055 0.000 0.895 358 Q CB 0.769 29.463 28.738 -0.074 0.000 1.271 358 Q HN 0.063 nan 8.270 nan 0.000 0.460 359 K N 2.274 122.649 120.400 -0.041 0.000 2.426 359 K HA 0.504 4.825 4.320 0.000 0.000 0.254 359 K C -0.883 175.724 176.600 0.011 0.000 0.936 359 K CA -0.409 55.867 56.287 -0.018 0.000 0.801 359 K CB 1.431 33.903 32.500 -0.047 0.000 1.139 359 K HN 0.454 nan 8.250 nan 0.000 0.424 360 I N 1.800 122.404 120.570 0.058 0.000 2.525 360 I HA 0.679 4.850 4.170 0.000 0.000 0.301 360 I C -0.329 175.927 176.117 0.232 0.000 0.992 360 I CA -0.741 60.642 61.300 0.138 0.000 1.162 360 I CB 1.955 40.053 38.000 0.164 0.000 1.332 360 I HN 0.645 nan 8.210 nan 0.000 0.458 361 A N 4.149 127.056 122.820 0.144 0.000 2.604 361 A HA 0.738 5.058 4.320 0.000 0.000 0.295 361 A C -1.436 176.009 177.584 -0.230 0.000 1.067 361 A CA -0.541 51.500 52.037 0.006 0.000 0.683 361 A CB 1.583 20.608 19.000 0.043 0.000 1.281 361 A HN 0.351 nan 8.150 nan 0.000 0.407 362 V N 1.661 121.341 119.914 -0.391 0.000 2.370 362 V HA 0.509 4.629 4.120 0.000 0.000 0.279 362 V C 0.167 176.176 176.094 -0.142 0.000 1.029 362 V CA -0.344 61.749 62.300 -0.345 0.000 0.870 362 V CB 1.280 32.788 31.823 -0.526 0.000 0.984 362 V HN 0.783 nan 8.190 nan 0.000 0.451 363 K N 5.493 125.860 120.400 -0.054 0.000 2.507 363 K HA 0.475 4.796 4.320 0.000 0.000 0.253 363 K C -0.523 176.095 176.600 0.029 0.000 0.969 363 K CA -0.786 55.495 56.287 -0.010 0.000 0.908 363 K CB 0.901 33.409 32.500 0.014 0.000 1.127 363 K HN 0.512 nan 8.250 nan 0.000 0.437 364 M N 2.839 122.433 119.600 -0.009 0.000 2.249 364 M HA 0.030 4.510 4.480 0.000 0.000 0.340 364 M C 0.474 176.788 176.300 0.025 0.000 1.166 364 M CA -0.154 55.148 55.300 0.003 0.000 1.115 364 M CB 0.452 33.019 32.600 -0.055 0.000 1.606 364 M HN 0.339 nan 8.290 nan 0.000 0.448 365 V N 4.264 124.188 119.914 0.017 0.000 2.763 365 V HA -0.068 4.053 4.120 0.000 0.000 0.306 365 V C 0.713 176.839 176.094 0.054 0.000 1.059 365 V CA -0.033 62.293 62.300 0.043 0.000 1.138 365 V CB 0.194 32.024 31.823 0.012 0.000 0.940 365 V HN 0.725 nan 8.190 nan 0.000 0.489 366 H N 6.250 125.328 119.070 0.013 0.000 3.232 366 H HA 0.503 5.059 4.556 0.000 0.000 0.254 366 H C -0.079 175.262 175.328 0.020 0.000 1.213 366 H CA 0.482 56.536 56.048 0.010 0.000 1.503 366 H CB 0.220 29.993 29.762 0.018 0.000 1.563 366 H HN 0.859 nan 8.280 nan 0.000 0.490 367 A N 3.976 126.651 122.820 -0.242 0.000 2.602 367 A HA 0.145 4.466 4.320 0.000 0.000 0.290 367 A C -0.613 176.822 177.584 -0.249 0.000 1.114 367 A CA -0.879 51.045 52.037 -0.189 0.000 0.683 367 A CB 1.244 20.197 19.000 -0.078 0.000 1.281 367 A HN 0.607 nan 8.150 nan 0.000 0.416 368 D N 1.154 121.434 120.400 -0.201 0.000 2.671 368 D HA 0.349 4.990 4.640 0.000 0.000 0.228 368 D C -0.372 175.803 176.300 -0.209 0.000 1.102 368 D CA 0.581 54.446 54.000 -0.225 0.000 1.044 368 D CB -0.774 39.847 40.800 -0.297 0.000 1.113 368 D HN 0.374 nan 8.370 nan 0.000 0.480 369 I N 0.785 121.234 120.570 -0.202 0.000 2.437 369 I HA 0.255 4.425 4.170 0.000 0.000 0.298 369 I C 0.261 176.232 176.117 -0.243 0.000 0.984 369 I CA -0.701 60.473 61.300 -0.210 0.000 1.214 369 I CB 1.821 39.706 38.000 -0.192 0.000 1.365 369 I HN -0.020 nan 8.210 nan 0.000 0.469 370 S N 6.374 121.862 115.700 -0.354 0.000 2.472 370 S HA 0.692 5.163 4.470 0.000 0.000 0.303 370 S C -0.411 173.891 174.600 -0.497 0.000 1.099 370 S CA -0.647 57.244 58.200 -0.515 0.000 1.077 370 S CB 1.618 64.242 63.200 -0.959 0.000 1.031 370 S HN 0.518 nan 8.310 nan 0.000 0.487 371 I N 0.078 120.525 120.570 -0.206 0.000 2.689 371 I HA 0.648 4.819 4.170 0.000 0.000 0.299 371 I C -0.970 175.270 176.117 0.205 0.000 1.059 371 I CA -0.901 60.388 61.300 -0.018 0.000 1.055 371 I CB 1.955 39.904 38.000 -0.085 0.000 1.243 371 I HN 0.370 nan 8.210 nan 0.000 0.425 372 N N 6.453 125.317 118.700 0.273 0.000 2.558 372 N HA 0.318 5.058 4.740 0.000 0.000 0.233 372 N C -0.221 175.336 175.510 0.079 0.000 1.038 372 N CA -0.560 52.622 53.050 0.219 0.000 0.934 372 N CB 0.796 39.458 38.487 0.290 0.000 1.175 372 N HN 0.628 nan 8.380 nan 0.000 0.512 373 M N 1.478 121.081 119.600 0.005 0.000 3.700 373 M HA 0.017 4.497 4.480 0.000 0.000 0.190 373 M C 0.690 176.977 176.300 -0.021 0.000 1.422 373 M CA 0.126 55.385 55.300 -0.069 0.000 1.646 373 M CB -1.825 30.677 32.600 -0.163 0.000 1.154 373 M HN 0.394 nan 8.290 nan 0.000 0.506 374 S N 0.453 116.171 115.700 0.028 0.000 2.593 374 S HA 0.105 4.576 4.470 0.000 0.000 0.269 374 S C 1.399 176.020 174.600 0.034 0.000 1.334 374 S CA -0.256 57.958 58.200 0.024 0.000 1.015 374 S CB 1.413 64.642 63.200 0.049 0.000 0.912 374 S HN 0.656 nan 8.310 nan 0.000 0.541 375 K N 1.234 121.590 120.400 -0.074 0.000 2.063 375 K HA -0.158 4.162 4.320 0.000 0.000 0.208 375 K C 1.275 177.851 176.600 -0.040 0.000 1.048 375 K CA 1.788 57.982 56.287 -0.155 0.000 0.928 375 K CB -0.267 31.966 32.500 -0.445 0.000 0.713 375 K HN 0.791 nan 8.250 nan 0.000 0.442 376 H N -1.332 117.876 119.070 0.230 0.000 2.582 376 H HA 0.052 4.608 4.556 0.000 0.000 0.269 376 H C 1.898 177.476 175.328 0.417 0.000 0.962 376 H CA 1.516 57.736 56.048 0.288 0.000 1.230 376 H CB 0.542 30.408 29.762 0.172 0.000 1.445 376 H HN 0.443 nan 8.280 nan 0.000 0.528 377 T N -2.097 112.689 114.554 0.385 0.000 3.014 377 T HA 0.099 4.450 4.350 0.000 0.000 0.250 377 T C 0.783 175.554 174.700 0.118 0.000 1.060 377 T CA 0.089 62.350 62.100 0.269 0.000 1.040 377 T CB 0.129 69.105 68.868 0.180 0.000 0.971 377 T HN -0.049 nan 8.240 nan 0.000 0.497 378 T N 3.090 117.737 114.554 0.156 0.000 2.847 378 T HA 0.661 5.011 4.350 0.000 0.000 0.291 378 T C -1.323 173.564 174.700 0.312 0.000 0.998 378 T CA -0.733 61.405 62.100 0.063 0.000 0.967 378 T CB 0.770 69.668 68.868 0.051 0.000 0.954 378 T HN 0.435 nan 8.240 nan 0.000 0.441 379 F N 1.383 121.514 119.950 0.302 0.000 2.745 379 F HA 0.923 5.450 4.527 0.001 0.000 0.316 379 F C -2.060 173.684 175.800 -0.094 0.000 1.155 379 F CA -2.099 55.980 58.000 0.131 0.000 0.937 379 F CB 1.355 40.370 39.000 0.026 0.000 1.361 379 F HN 0.395 nan 8.300 nan 0.000 0.472 380 F N 0.662 120.356 119.950 -0.426 0.000 2.670 380 F HA 0.743 5.270 4.527 0.001 0.000 0.332 380 F C -0.824 174.449 175.800 -0.878 0.000 1.179 380 F CA -0.931 56.592 58.000 -0.796 0.000 1.076 380 F CB 1.578 39.696 39.000 -1.470 0.000 1.322 380 F HN 1.062 nan 8.300 nan 0.000 0.515 381 G N 2.316 110.430 108.800 -1.142 0.000 2.682 381 G HA2 0.959 4.919 3.960 0.000 0.000 0.290 381 G HA3 0.959 4.919 3.960 0.000 0.000 0.290 381 G C -2.278 171.994 174.900 -1.048 0.000 1.425 381 G CA -0.396 43.934 45.100 -1.283 0.000 0.807 381 G HN 1.428 nan 8.290 nan 0.000 0.482 382 A N -0.548 121.929 122.820 -0.573 0.000 2.582 382 A HA 0.711 5.031 4.320 0.000 0.000 0.297 382 A C -1.558 176.097 177.584 0.117 0.000 1.059 382 A CA -0.493 51.424 52.037 -0.201 0.000 0.705 382 A CB 0.996 19.780 19.000 -0.359 0.000 1.279 382 A HN 0.889 nan 8.150 nan 0.000 0.404 383 I N 1.497 122.312 120.570 0.408 0.000 2.439 383 I HA 0.421 4.592 4.170 0.000 0.000 0.285 383 I C 0.359 176.695 176.117 0.364 0.000 1.021 383 I CA -0.464 61.076 61.300 0.400 0.000 1.091 383 I CB 1.908 40.122 38.000 0.358 0.000 1.242 383 I HN 0.749 nan 8.210 nan 0.000 0.439 384 R N 6.044 126.704 120.500 0.266 0.000 2.309 384 R HA 0.265 4.605 4.340 0.000 0.000 0.331 384 R C 0.553 176.795 176.300 -0.096 0.000 1.116 384 R CA -0.109 55.871 56.100 -0.201 0.000 0.970 384 R CB 0.422 30.523 30.300 -0.332 0.000 1.024 384 R HN 0.766 nan 8.270 nan 0.000 0.472 385 L N 2.911 124.081 121.223 -0.087 0.000 2.156 385 L HA 0.137 4.477 4.340 0.000 0.000 0.208 385 L C 1.298 178.126 176.870 -0.070 0.000 1.095 385 L CA 1.077 55.896 54.840 -0.036 0.000 0.770 385 L CB -0.166 41.892 42.059 -0.000 0.000 0.914 385 L HN 0.893 nan 8.230 nan 0.000 0.439 386 G N -1.294 107.429 108.800 -0.129 0.000 2.323 386 G HA2 0.033 3.993 3.960 0.000 0.000 0.291 386 G HA3 0.033 3.993 3.960 0.000 0.000 0.291 386 G C -1.599 173.222 174.900 -0.132 0.000 1.278 386 G CA -0.742 44.292 45.100 -0.109 0.000 0.860 386 G HN -0.095 nan 8.290 nan 0.000 0.504 387 E N -0.039 120.109 120.200 -0.085 0.000 2.418 387 E HA 0.448 4.799 4.350 0.000 0.000 0.261 387 E C 0.548 177.117 176.600 -0.050 0.000 1.070 387 E CA 0.157 56.517 56.400 -0.067 0.000 0.931 387 E CB 0.815 30.490 29.700 -0.041 0.000 0.954 387 E HN 0.853 nan 8.360 nan 0.000 0.439 388 A N 4.936 127.737 122.820 -0.032 0.000 2.327 388 A HA 0.388 4.708 4.320 0.000 0.000 0.283 388 A C -2.252 175.331 177.584 -0.001 0.000 1.127 388 A CA -1.462 50.571 52.037 -0.007 0.000 0.810 388 A CB 0.285 19.295 19.000 0.015 0.000 1.066 388 A HN 0.483 nan 8.150 nan 0.000 0.492 389 P HA 0.258 nan 4.420 nan 0.000 0.260 389 P C 0.547 177.851 177.300 0.006 0.000 1.172 389 P CA 1.828 64.932 63.100 0.006 0.000 0.760 389 P CB 0.218 31.925 31.700 0.012 0.000 0.773 390 A N 0.000 122.822 122.820 0.003 0.000 2.254 390 A HA 0.000 4.320 4.320 0.000 0.000 0.244 390 A CA 0.000 52.039 52.037 0.003 0.000 0.836 390 A CB 0.000 19.003 19.000 0.005 0.000 0.831 390 A HN 0.000 nan 8.150 nan 0.000 0.486