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_F 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 0.000 176.001 176.000 0.001 0.000 1.003 247 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 247 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 248 P HA 0.496 nan 4.420 nan 0.000 0.271 248 P C -1.232 176.105 177.300 0.061 0.000 1.216 248 P CA 0.147 63.261 63.100 0.023 0.000 0.771 248 P CB 0.771 32.490 31.700 0.032 0.000 0.864 249 A N 2.335 125.204 122.820 0.082 0.000 2.301 249 A HA 0.641 4.960 4.320 -0.001 0.000 0.312 249 A C -0.035 177.767 177.584 0.364 0.000 1.182 249 A CA -0.442 51.692 52.037 0.161 0.000 0.826 249 A CB 0.634 19.681 19.000 0.079 0.000 1.134 249 A HN 0.522 nan 8.150 nan 0.000 0.501 250 V N 0.035 120.167 119.914 0.364 0.000 3.102 250 V HA 0.924 5.044 4.120 -0.001 0.000 0.312 250 V C -0.715 175.399 176.094 0.032 0.000 1.135 250 V CA -0.772 61.688 62.300 0.268 0.000 1.022 250 V CB 1.270 33.184 31.823 0.150 0.000 1.056 250 V HN 1.457 nan 8.190 nan 0.000 0.436 251 V N 1.380 121.092 119.914 -0.338 0.000 2.851 251 V HA 0.761 4.881 4.120 -0.001 0.000 0.307 251 V C -1.745 174.186 176.094 -0.272 0.000 1.129 251 V CA -0.147 61.881 62.300 -0.453 0.000 0.932 251 V CB 2.047 33.263 31.823 -1.012 0.000 1.024 251 V HN 1.403 nan 8.190 nan 0.000 0.426 252 H N 5.564 124.494 119.070 -0.233 0.000 2.840 252 H HA 0.698 5.253 4.556 -0.001 0.000 0.340 252 H C -1.546 173.699 175.328 -0.138 0.000 1.004 252 H CA -0.400 55.563 56.048 -0.142 0.000 1.288 252 H CB 1.529 31.293 29.762 0.003 0.000 1.607 252 H HN 0.701 nan 8.280 nan 0.000 0.522 253 L N 4.704 125.555 121.223 -0.620 0.000 2.329 253 L HA 0.472 4.812 4.340 -0.001 0.000 0.279 253 L C -0.274 176.468 176.870 -0.214 0.000 1.014 253 L CA -0.754 53.852 54.840 -0.391 0.000 0.814 253 L CB 1.935 43.629 42.059 -0.609 0.000 1.257 253 L HN 0.552 nan 8.230 nan 0.000 0.424 254 Q N 1.244 121.110 119.800 0.110 0.000 2.309 254 Q HA 0.433 4.772 4.340 -0.001 0.000 0.264 254 Q C 0.089 176.333 176.000 0.407 0.000 1.008 254 Q CA -0.780 55.177 55.803 0.256 0.000 0.853 254 Q CB 2.426 31.256 28.738 0.153 0.000 1.314 254 Q HN 0.805 nan 8.270 nan 0.000 0.448 255 G N 1.928 110.945 108.800 0.361 0.000 2.365 255 G HA2 0.158 4.118 3.960 -0.001 0.000 0.249 255 G HA3 0.158 4.118 3.960 -0.001 0.000 0.249 255 G C -0.341 174.555 174.900 -0.005 0.000 1.288 255 G CA -0.069 45.074 45.100 0.071 0.000 0.887 255 G HN 0.555 nan 8.290 nan 0.000 0.524 256 Q N 0.914 120.665 119.800 -0.082 0.000 2.495 256 Q HA 0.705 5.044 4.340 -0.001 0.000 0.283 256 Q C 0.736 176.672 176.000 -0.107 0.000 1.097 256 Q CA -0.762 55.000 55.803 -0.068 0.000 0.836 256 Q CB 1.681 30.401 28.738 -0.030 0.000 1.426 256 Q HN 1.335 nan 8.270 nan 0.000 0.459 257 G N -0.073 108.682 108.800 -0.074 0.000 2.205 257 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.261 257 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.261 257 G C 0.487 175.351 174.900 -0.059 0.000 0.980 257 G CA 0.368 45.424 45.100 -0.074 0.000 0.632 257 G HN 0.955 nan 8.290 nan 0.000 0.533 258 S N -0.506 115.161 115.700 -0.054 0.000 4.110 258 S HA -0.239 4.231 4.470 -0.001 0.000 0.573 258 S C 1.482 176.091 174.600 0.014 0.000 1.936 258 S CA 2.023 60.208 58.200 -0.025 0.000 4.227 258 S CB -1.421 61.762 63.200 -0.027 0.000 0.327 258 S HN 2.346 nan 8.310 nan 0.000 0.532 259 A N 2.032 124.874 122.820 0.038 0.000 2.444 259 A HA 0.538 4.858 4.320 -0.001 0.000 0.287 259 A C -0.108 177.530 177.584 0.090 0.000 1.195 259 A CA 0.255 52.373 52.037 0.135 0.000 0.858 259 A CB -0.714 18.356 19.000 0.116 0.000 1.117 259 A HN 0.434 nan 8.150 nan 0.000 0.521 260 I N 2.305 122.925 120.570 0.083 0.000 2.433 260 I HA 0.191 4.361 4.170 -0.001 0.000 0.292 260 I C -0.026 176.073 176.117 -0.031 0.000 1.001 260 I CA -0.294 61.004 61.300 -0.003 0.000 1.119 260 I CB 2.072 40.039 38.000 -0.055 0.000 1.289 260 I HN 0.662 nan 8.210 nan 0.000 0.438 261 Q N 4.626 124.397 119.800 -0.047 0.000 2.421 261 Q HA 0.199 4.539 4.340 -0.001 0.000 0.242 261 Q C 0.908 176.864 176.000 -0.072 0.000 1.024 261 Q CA -0.363 55.395 55.803 -0.074 0.000 0.891 261 Q CB 1.899 30.600 28.738 -0.063 0.000 1.222 261 Q HN 0.598 nan 8.270 nan 0.000 0.483 262 V N 3.196 123.058 119.914 -0.087 0.000 2.324 262 V HA -0.347 3.772 4.120 -0.001 0.000 0.250 262 V C 2.213 178.262 176.094 -0.076 0.000 1.060 262 V CA 2.031 64.281 62.300 -0.082 0.000 1.042 262 V CB -0.402 31.368 31.823 -0.089 0.000 0.650 262 V HN 0.751 nan 8.190 nan 0.000 0.450 263 K N 0.308 120.653 120.400 -0.091 0.000 2.044 263 K HA -0.227 4.093 4.320 -0.001 0.000 0.210 263 K C 1.904 178.471 176.600 -0.056 0.000 1.049 263 K CA 2.047 58.272 56.287 -0.103 0.000 0.927 263 K CB -0.136 32.297 32.500 -0.110 0.000 0.713 263 K HN 0.544 nan 8.250 nan 0.000 0.443 264 N N 0.232 118.906 118.700 -0.044 0.000 2.409 264 N HA -0.059 4.681 4.740 -0.001 0.000 0.174 264 N C 0.697 176.190 175.510 -0.028 0.000 1.037 264 N CA 0.854 53.887 53.050 -0.029 0.000 0.898 264 N CB 0.179 38.651 38.487 -0.025 0.000 1.010 264 N HN 0.233 nan 8.380 nan 0.000 0.445 265 D N 0.221 120.598 120.400 -0.038 0.000 2.380 265 D HA 0.199 4.839 4.640 -0.001 0.000 0.212 265 D C 0.685 176.959 176.300 -0.043 0.000 1.021 265 D CA 0.212 54.188 54.000 -0.040 0.000 0.884 265 D CB 0.980 41.751 40.800 -0.048 0.000 1.001 265 D HN 0.129 nan 8.370 nan 0.000 0.506 266 L N 0.065 121.262 121.223 -0.044 0.000 2.332 266 L HA 0.431 4.770 4.340 -0.001 0.000 0.269 266 L C 0.124 176.984 176.870 -0.017 0.000 1.016 266 L CA -0.655 54.161 54.840 -0.040 0.000 0.809 266 L CB 1.882 43.907 42.059 -0.055 0.000 1.280 266 L HN -0.350 nan 8.230 nan 0.000 0.447 267 S N 0.104 115.799 115.700 -0.009 0.000 2.433 267 S HA 0.452 4.922 4.470 -0.001 0.000 0.310 267 S C 0.656 175.266 174.600 0.016 0.000 1.097 267 S CA 0.050 58.255 58.200 0.007 0.000 1.103 267 S CB 1.257 64.461 63.200 0.006 0.000 0.992 267 S HN 0.993 nan 8.310 nan 0.000 0.469 268 G N 2.357 111.178 108.800 0.035 0.000 2.258 268 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.274 268 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.274 268 G C 1.021 175.945 174.900 0.041 0.000 1.021 268 G CA 0.393 45.520 45.100 0.046 0.000 0.798 268 G HN 1.861 nan 8.290 nan 0.000 0.507 269 G N -2.744 106.071 108.800 0.025 0.000 2.187 269 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.261 269 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.261 269 G C 0.447 175.337 174.900 -0.017 0.000 1.000 269 G CA 0.650 45.751 45.100 0.002 0.000 0.718 269 G HN 1.674 nan 8.290 nan 0.000 0.519 270 V N 2.261 122.168 119.914 -0.011 0.000 2.432 270 V HA 0.357 4.477 4.120 -0.001 0.000 0.271 270 V C 1.276 177.345 176.094 -0.042 0.000 1.046 270 V CA -0.575 61.722 62.300 -0.005 0.000 0.945 270 V CB 1.240 33.077 31.823 0.024 0.000 0.992 270 V HN 0.330 nan 8.190 nan 0.000 0.471 271 L N 5.760 126.943 121.223 -0.067 0.000 2.453 271 L HA 0.256 4.596 4.340 -0.001 0.000 0.272 271 L C 0.901 177.672 176.870 -0.165 0.000 1.182 271 L CA -0.022 54.693 54.840 -0.207 0.000 0.858 271 L CB 0.272 42.141 42.059 -0.316 0.000 1.120 271 L HN 0.916 nan 8.230 nan 0.000 0.474 272 N N -0.527 117.982 118.700 -0.319 0.000 2.067 272 N HA -0.034 4.706 4.740 -0.001 0.000 0.227 272 N C -0.005 175.351 175.510 -0.257 0.000 1.348 272 N CA -0.288 52.667 53.050 -0.160 0.000 0.879 272 N CB 0.135 38.609 38.487 -0.022 0.000 1.109 272 N HN 0.410 nan 8.380 nan 0.000 0.501 273 D N 0.921 121.035 120.400 -0.475 0.000 2.631 273 D HA 0.165 4.804 4.640 -0.001 0.000 0.227 273 D C -1.191 174.923 176.300 -0.309 0.000 1.146 273 D CA -0.173 53.651 54.000 -0.293 0.000 1.009 273 D CB -0.378 40.276 40.800 -0.244 0.000 1.057 273 D HN 0.219 nan 8.370 nan 0.000 0.509 274 W N 0.893 122.201 121.300 0.012 0.000 2.551 274 W HA 0.369 5.028 4.660 -0.001 0.000 0.330 274 W C 0.449 176.965 176.519 -0.005 0.000 1.063 274 W CA -1.102 56.249 57.345 0.009 0.000 1.222 274 W CB 1.599 31.076 29.460 0.028 0.000 1.349 274 W HN -0.049 nan 8.180 nan 0.000 0.536 275 S N 3.146 119.017 115.700 0.285 0.000 2.473 275 S HA 0.461 4.930 4.470 -0.001 0.000 0.307 275 S C -0.287 174.371 174.600 0.096 0.000 1.094 275 S CA -1.027 57.260 58.200 0.145 0.000 1.070 275 S CB 0.432 63.693 63.200 0.103 0.000 1.019 275 S HN 0.497 nan 8.310 nan 0.000 0.480 276 R N 5.008 125.538 120.500 0.051 0.000 2.242 276 R HA 0.340 4.680 4.340 -0.001 0.000 0.334 276 R C 0.899 177.217 176.300 0.031 0.000 1.071 276 R CA -0.357 55.747 56.100 0.005 0.000 0.922 276 R CB 0.153 30.444 30.300 -0.014 0.000 1.023 276 R HN 0.799 nan 8.270 nan 0.000 0.458 277 I N 1.660 122.258 120.570 0.048 0.000 2.429 277 I HA -0.037 4.132 4.170 -0.001 0.000 0.247 277 I C 0.203 176.358 176.117 0.062 0.000 1.099 277 I CA 0.974 62.321 61.300 0.079 0.000 1.422 277 I CB 0.647 38.735 38.000 0.146 0.000 1.112 277 I HN 0.671 nan 8.210 nan 0.000 0.430 278 T N 1.181 115.771 114.554 0.060 0.000 2.900 278 T HA 0.534 4.883 4.350 -0.001 0.000 0.295 278 T C -1.002 173.704 174.700 0.009 0.000 1.044 278 T CA -0.673 61.451 62.100 0.040 0.000 0.995 278 T CB 1.435 70.333 68.868 0.050 0.000 1.072 278 T HN 0.236 nan 8.240 nan 0.000 0.473 279 M N 4.961 124.574 119.600 0.022 0.000 2.296 279 M HA 0.348 4.828 4.480 -0.001 0.000 0.268 279 M C -1.656 174.706 176.300 0.104 0.000 1.048 279 M CA -0.669 54.648 55.300 0.029 0.000 0.966 279 M CB 1.517 34.110 32.600 -0.011 0.000 1.912 279 M HN 0.584 nan 8.290 nan 0.000 0.484 280 N N 6.154 124.979 118.700 0.209 0.000 2.401 280 N HA 0.278 5.018 4.740 -0.001 0.000 0.255 280 N C -2.210 173.394 175.510 0.156 0.000 1.110 280 N CA -1.207 51.949 53.050 0.177 0.000 0.949 280 N CB 1.334 39.939 38.487 0.196 0.000 1.110 280 N HN 0.410 nan 8.380 nan 0.000 0.490 281 P HA 0.042 nan 4.420 nan 0.000 0.233 281 P C 0.499 177.809 177.300 0.017 0.000 1.167 281 P CA 0.886 64.015 63.100 0.049 0.000 0.770 281 P CB 0.399 32.115 31.700 0.027 0.000 0.837 282 K N -0.905 119.499 120.400 0.006 0.000 2.418 282 K HA 0.080 4.400 4.320 -0.001 0.000 0.195 282 K C 1.266 177.824 176.600 -0.070 0.000 1.035 282 K CA 0.609 56.881 56.287 -0.024 0.000 1.003 282 K CB 0.139 32.628 32.500 -0.018 0.000 0.793 282 K HN 0.052 nan 8.250 nan 0.000 0.494 283 V N -0.258 119.587 119.914 -0.116 0.000 3.219 283 V HA 0.172 4.291 4.120 -0.001 0.000 0.240 283 V C -0.080 175.715 176.094 -0.497 0.000 1.222 283 V CA 0.335 62.433 62.300 -0.336 0.000 1.181 283 V CB 0.272 31.798 31.823 -0.496 0.000 0.941 283 V HN -0.028 nan 8.190 nan 0.000 0.471 284 F N 0.329 120.277 119.950 -0.003 0.000 2.546 284 F HA 0.689 5.216 4.527 -0.001 0.000 0.320 284 F C -0.107 175.652 175.800 -0.069 0.000 1.076 284 F CA -0.958 57.012 58.000 -0.050 0.000 0.928 284 F CB 1.757 40.711 39.000 -0.077 0.000 1.189 284 F HN -0.266 nan 8.300 nan 0.000 0.465 285 K N 2.620 123.087 120.400 0.111 0.000 2.507 285 K HA 0.541 4.860 4.320 -0.001 0.000 0.251 285 K C -2.075 174.495 176.600 -0.049 0.000 0.943 285 K CA -0.838 55.440 56.287 -0.015 0.000 0.794 285 K CB 2.050 34.499 32.500 -0.085 0.000 1.188 285 K HN 0.628 nan 8.250 nan 0.000 0.428 286 L N 5.045 126.220 121.223 -0.079 0.000 2.264 286 L HA 0.309 4.649 4.340 -0.001 0.000 0.289 286 L C -0.765 176.055 176.870 -0.083 0.000 1.044 286 L CA -0.067 54.750 54.840 -0.038 0.000 0.807 286 L CB 0.645 42.690 42.059 -0.024 0.000 1.192 286 L HN 0.604 nan 8.230 nan 0.000 0.425 287 H N 6.975 126.075 119.070 0.050 0.000 2.846 287 H HA 0.190 4.746 4.556 -0.001 0.000 0.278 287 H C -1.804 173.573 175.328 0.083 0.000 1.117 287 H CA -1.452 54.630 56.048 0.057 0.000 1.406 287 H CB 0.861 30.655 29.762 0.053 0.000 1.445 287 H HN 0.550 nan 8.280 nan 0.000 0.469 288 P HA -0.086 nan 4.420 nan 0.000 0.217 288 P C 1.758 179.127 177.300 0.116 0.000 1.151 288 P CA 0.863 64.038 63.100 0.126 0.000 0.828 288 P CB 0.396 32.142 31.700 0.077 0.000 0.788 289 R N 0.132 120.696 120.500 0.106 0.000 2.073 289 R HA -0.042 4.298 4.340 -0.001 0.000 0.229 289 R C 2.056 178.400 176.300 0.074 0.000 1.120 289 R CA 1.938 58.082 56.100 0.074 0.000 0.967 289 R CB -0.353 29.986 30.300 0.065 0.000 0.862 289 R HN 0.247 nan 8.270 nan 0.000 0.436 290 S N -1.611 114.151 115.700 0.103 0.000 2.556 290 S HA 0.122 4.591 4.470 -0.001 0.000 0.216 290 S C 1.153 175.827 174.600 0.123 0.000 0.970 290 S CA 0.401 58.649 58.200 0.080 0.000 0.912 290 S CB 0.940 64.162 63.200 0.036 0.000 0.790 290 S HN 0.495 nan 8.310 nan 0.000 0.504 291 G N 1.035 109.953 108.800 0.196 0.000 2.203 291 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.263 291 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.263 291 G C -0.284 174.820 174.900 0.340 0.000 1.012 291 G CA 0.456 45.757 45.100 0.335 0.000 0.749 291 G HN 0.652 nan 8.290 nan 0.000 0.512 292 E N -0.810 119.535 120.200 0.243 0.000 2.227 292 E HA 0.522 4.871 4.350 -0.001 0.000 0.282 292 E C -0.192 176.543 176.600 0.226 0.000 1.015 292 E CA -0.856 55.662 56.400 0.197 0.000 0.823 292 E CB 1.529 31.256 29.700 0.045 0.000 1.081 292 E HN 0.164 nan 8.360 nan 0.000 0.396 293 L N 3.413 124.718 121.223 0.137 0.000 2.264 293 L HA 0.221 4.560 4.340 -0.001 0.000 0.287 293 L C -0.457 176.443 176.870 0.051 0.000 1.039 293 L CA 0.002 54.841 54.840 -0.002 0.000 0.829 293 L CB 0.919 42.781 42.059 -0.329 0.000 1.211 293 L HN 0.479 nan 8.230 nan 0.000 0.427 294 E N 3.820 124.089 120.200 0.116 0.000 2.227 294 E HA 0.438 4.788 4.350 -0.001 0.000 0.282 294 E C -0.894 175.730 176.600 0.039 0.000 1.015 294 E CA -0.811 55.644 56.400 0.091 0.000 0.823 294 E CB 1.407 31.222 29.700 0.192 0.000 1.081 294 E HN 0.542 nan 8.360 nan 0.000 0.396 295 V N 3.337 123.208 119.914 -0.071 0.000 2.465 295 V HA 0.238 4.358 4.120 -0.001 0.000 0.279 295 V C 0.691 176.713 176.094 -0.120 0.000 1.045 295 V CA -0.333 61.850 62.300 -0.194 0.000 0.938 295 V CB 1.067 32.589 31.823 -0.502 0.000 0.986 295 V HN 0.780 nan 8.190 nan 0.000 0.467 296 L N 4.678 125.829 121.223 -0.120 0.000 2.592 296 L HA 0.323 4.663 4.340 -0.001 0.000 0.227 296 L C 0.417 177.258 176.870 -0.048 0.000 1.127 296 L CA 0.329 55.130 54.840 -0.065 0.000 0.884 296 L CB 0.491 42.514 42.059 -0.060 0.000 1.065 296 L HN 0.806 nan 8.230 nan 0.000 0.457 297 V N -5.615 114.276 119.914 -0.039 0.000 3.087 297 V HA 0.503 4.622 4.120 -0.001 0.000 0.306 297 V C -0.892 175.246 176.094 0.074 0.000 1.187 297 V CA -1.259 61.042 62.300 0.001 0.000 0.999 297 V CB 1.891 33.702 31.823 -0.020 0.000 1.049 297 V HN -0.179 nan 8.190 nan 0.000 0.431 298 D N 1.302 121.737 120.400 0.060 0.000 2.406 298 D HA 0.562 5.202 4.640 -0.001 0.000 0.234 298 D C 0.524 176.903 176.300 0.132 0.000 1.196 298 D CA 2.017 56.075 54.000 0.097 0.000 0.881 298 D CB 1.002 41.827 40.800 0.041 0.000 1.205 298 D HN 1.426 nan 8.370 nan 0.000 0.453 299 G N -0.687 108.219 108.800 0.176 0.000 2.325 299 G HA2 0.313 4.273 3.960 -0.001 0.000 0.297 299 G HA3 0.313 4.273 3.960 -0.001 0.000 0.297 299 G C -1.194 173.657 174.900 -0.082 0.000 1.448 299 G CA -0.861 44.187 45.100 -0.087 0.000 0.838 299 G HN 0.332 nan 8.290 nan 0.000 0.579 300 T N 1.197 115.629 114.554 -0.204 0.000 2.761 300 T HA 0.532 4.882 4.350 -0.001 0.000 0.296 300 T C -1.032 173.531 174.700 -0.229 0.000 0.934 300 T CA 0.553 62.599 62.100 -0.090 0.000 1.091 300 T CB 0.178 69.023 68.868 -0.037 0.000 0.896 300 T HN 0.321 nan 8.240 nan 0.000 0.515 301 Y N 1.827 122.192 120.300 0.109 0.000 2.376 301 Y HA 0.526 5.076 4.550 -0.001 0.000 0.340 301 Y C -0.391 175.662 175.900 0.255 0.000 0.965 301 Y CA -1.469 56.733 58.100 0.170 0.000 1.078 301 Y CB 1.389 39.921 38.460 0.120 0.000 1.193 301 Y HN 0.626 nan 8.280 nan 0.000 0.452 302 F N 5.119 125.247 119.950 0.297 0.000 2.385 302 F HA 0.647 5.174 4.527 -0.001 0.000 0.360 302 F C -0.970 175.028 175.800 0.329 0.000 1.122 302 F CA -1.046 57.132 58.000 0.296 0.000 1.090 302 F CB 0.226 39.380 39.000 0.256 0.000 1.150 302 F HN 0.317 nan 8.300 nan 0.000 0.472 303 I N 7.359 127.813 120.570 -0.194 0.000 2.441 303 I HA 0.369 4.539 4.170 -0.001 0.000 0.295 303 I C -1.214 174.733 176.117 -0.283 0.000 0.994 303 I CA -1.006 60.224 61.300 -0.118 0.000 1.144 303 I CB 1.677 39.744 38.000 0.113 0.000 1.314 303 I HN 0.589 nan 8.210 nan 0.000 0.445 304 Y N 3.293 123.520 120.300 -0.122 0.000 2.562 304 Y HA 0.841 5.390 4.550 -0.001 0.000 0.345 304 Y C -0.802 175.098 175.900 0.000 0.000 1.045 304 Y CA -1.166 56.841 58.100 -0.155 0.000 1.028 304 Y CB 1.480 39.947 38.460 0.012 0.000 1.297 304 Y HN 0.537 nan 8.280 nan 0.000 0.463 305 S N 1.765 117.444 115.700 -0.035 0.000 2.570 305 S HA 0.676 5.145 4.470 -0.001 0.000 0.270 305 S C -1.686 172.769 174.600 -0.241 0.000 1.149 305 S CA -0.908 57.250 58.200 -0.070 0.000 0.837 305 S CB 2.398 65.484 63.200 -0.189 0.000 1.124 305 S HN 1.035 nan 8.310 nan 0.000 0.465 306 Q N 0.937 120.508 119.800 -0.383 0.000 2.284 306 Q HA 0.636 4.976 4.340 -0.001 0.000 0.269 306 Q C -2.239 173.538 176.000 -0.372 0.000 1.026 306 Q CA -0.688 54.869 55.803 -0.409 0.000 0.831 306 Q CB 2.165 30.421 28.738 -0.803 0.000 1.322 306 Q HN 0.734 nan 8.270 nan 0.000 0.419 307 V N 2.999 122.769 119.914 -0.241 0.000 2.540 307 V HA 0.373 4.493 4.120 -0.001 0.000 0.302 307 V C -0.639 175.427 176.094 -0.047 0.000 1.035 307 V CA -0.731 61.431 62.300 -0.228 0.000 0.873 307 V CB 1.775 33.317 31.823 -0.467 0.000 0.992 307 V HN 0.788 nan 8.190 nan 0.000 0.428 308 E N 3.328 123.530 120.200 0.004 0.000 2.089 308 E HA 0.485 4.835 4.350 -0.001 0.000 0.284 308 E C -1.088 175.599 176.600 0.145 0.000 1.023 308 E CA -0.317 56.146 56.400 0.105 0.000 0.819 308 E CB 1.454 31.241 29.700 0.145 0.000 1.076 308 E HN 0.526 nan 8.360 nan 0.000 0.396 309 V N 5.642 125.634 119.914 0.131 0.000 2.617 309 V HA 0.149 4.269 4.120 -0.001 0.000 0.298 309 V C 0.013 176.212 176.094 0.175 0.000 1.048 309 V CA -0.130 62.221 62.300 0.086 0.000 0.964 309 V CB 1.022 32.852 31.823 0.012 0.000 1.004 309 V HN 0.834 nan 8.190 nan 0.000 0.466 310 Y N 1.859 122.161 120.300 0.003 0.000 2.532 310 Y HA 0.506 5.055 4.550 -0.001 0.000 0.282 310 Y C -0.536 175.332 175.900 -0.053 0.000 1.013 310 Y CA -0.782 57.260 58.100 -0.098 0.000 1.159 310 Y CB 0.199 38.549 38.460 -0.182 0.000 1.393 310 Y HN 0.418 nan 8.280 nan 0.000 0.580 311 Y N 1.562 121.552 120.300 -0.517 0.000 2.479 311 Y HA 0.668 5.217 4.550 -0.001 0.000 0.338 311 Y C -1.695 174.027 175.900 -0.298 0.000 1.055 311 Y CA -1.810 56.068 58.100 -0.370 0.000 1.023 311 Y CB 2.071 40.277 38.460 -0.423 0.000 1.287 311 Y HN 0.114 nan 8.280 nan 0.000 0.447 312 I N 4.919 125.283 120.570 -0.343 0.000 2.686 312 I HA 0.453 4.623 4.170 -0.001 0.000 0.295 312 I C -1.695 174.279 176.117 -0.238 0.000 1.114 312 I CA -0.687 60.499 61.300 -0.190 0.000 1.038 312 I CB 1.546 39.451 38.000 -0.158 0.000 1.238 312 I HN 0.638 nan 8.210 nan 0.000 0.420 313 N N 5.335 123.967 118.700 -0.113 0.000 2.370 313 N HA 0.506 5.246 4.740 -0.001 0.000 0.303 313 N C -0.321 175.128 175.510 -0.101 0.000 1.103 313 N CA -0.166 52.720 53.050 -0.274 0.000 0.848 313 N CB 1.549 39.842 38.487 -0.323 0.000 1.235 313 N HN 0.657 nan 8.380 nan 0.000 0.496 314 F N -2.098 117.842 119.950 -0.017 0.000 2.890 314 F HA -0.289 4.237 4.527 -0.001 0.000 0.346 314 F C 0.768 176.569 175.800 0.000 0.000 0.660 314 F CA 1.166 59.163 58.000 -0.006 0.000 1.091 314 F CB -1.873 37.129 39.000 0.003 0.000 1.535 314 F HN 0.519 nan 8.300 nan 0.000 0.314 315 T N -1.094 113.522 114.554 0.103 0.000 2.827 315 T HA 0.479 4.829 4.350 -0.001 0.000 0.328 315 T C -0.306 174.420 174.700 0.044 0.000 1.598 315 T CA -0.049 62.104 62.100 0.089 0.000 1.043 315 T CB 1.358 70.307 68.868 0.136 0.000 1.447 315 T HN 0.067 nan 8.240 nan 0.000 0.491 316 D N 1.045 121.482 120.400 0.063 0.000 2.363 316 D HA 0.179 4.818 4.640 -0.001 0.000 0.214 316 D C 0.078 176.438 176.300 0.099 0.000 1.093 316 D CA -0.238 53.784 54.000 0.038 0.000 0.837 316 D CB -0.139 40.672 40.800 0.019 0.000 0.948 316 D HN 0.275 nan 8.370 nan 0.000 0.507 317 F N 2.253 122.190 119.950 -0.022 0.000 2.377 317 F HA 0.575 5.102 4.527 -0.000 0.000 0.360 317 F C -0.319 175.473 175.800 -0.013 0.000 1.147 317 F CA -1.444 56.547 58.000 -0.015 0.000 1.170 317 F CB 0.195 39.191 39.000 -0.006 0.000 1.339 317 F HN 0.015 nan 8.300 nan 0.000 0.552 318 A N 4.475 127.074 122.820 -0.368 0.000 2.260 318 A HA 0.659 4.978 4.320 -0.001 0.000 0.308 318 A C -0.307 176.945 177.584 -0.553 0.000 1.254 318 A CA -0.226 51.599 52.037 -0.354 0.000 0.874 318 A CB 0.707 19.599 19.000 -0.179 0.000 1.153 318 A HN 0.664 nan 8.150 nan 0.000 0.527 319 S N 1.335 116.744 115.700 -0.486 0.000 2.550 319 S HA 0.778 5.248 4.470 -0.001 0.000 0.270 319 S C -1.283 173.240 174.600 -0.129 0.000 1.145 319 S CA -0.491 57.431 58.200 -0.463 0.000 0.852 319 S CB 1.072 63.786 63.200 -0.811 0.000 1.119 319 S HN 1.443 nan 8.310 nan 0.000 0.465 320 Y N 0.422 120.615 120.300 -0.179 0.000 2.655 320 Y HA 0.843 5.393 4.550 -0.001 0.000 0.336 320 Y C -1.160 174.679 175.900 -0.103 0.000 1.154 320 Y CA -0.993 57.034 58.100 -0.123 0.000 1.055 320 Y CB 0.867 39.252 38.460 -0.125 0.000 1.295 320 Y HN 0.574 nan 8.280 nan 0.000 0.465 321 E N 1.014 121.285 120.200 0.118 0.000 2.266 321 E HA 0.579 4.929 4.350 -0.001 0.000 0.268 321 E C -1.599 175.067 176.600 0.109 0.000 0.879 321 E CA -1.344 55.069 56.400 0.021 0.000 0.762 321 E CB 3.069 32.783 29.700 0.023 0.000 1.199 321 E HN 0.522 nan 8.360 nan 0.000 0.422 322 V N 3.198 123.133 119.914 0.036 0.000 2.385 322 V HA 0.223 4.343 4.120 -0.001 0.000 0.269 322 V C 0.065 176.225 176.094 0.110 0.000 1.043 322 V CA -0.564 61.763 62.300 0.045 0.000 0.906 322 V CB 0.689 32.534 31.823 0.037 0.000 0.995 322 V HN 0.463 nan 8.190 nan 0.000 0.467 323 V N 3.747 123.719 119.914 0.097 0.000 2.667 323 V HA 0.819 4.939 4.120 -0.001 0.000 0.308 323 V C -0.440 175.714 176.094 0.099 0.000 1.048 323 V CA -0.718 61.645 62.300 0.105 0.000 0.928 323 V CB 1.947 33.810 31.823 0.066 0.000 1.004 323 V HN 0.425 nan 8.190 nan 0.000 0.444 324 V N 3.097 123.056 119.914 0.076 0.000 2.448 324 V HA 0.455 4.574 4.120 -0.001 0.000 0.295 324 V C -0.183 175.916 176.094 0.008 0.000 1.025 324 V CA -0.356 61.954 62.300 0.017 0.000 0.859 324 V CB 1.091 32.883 31.823 -0.052 0.000 0.988 324 V HN 1.063 nan 8.190 nan 0.000 0.431 325 D N 3.829 124.227 120.400 -0.002 0.000 2.706 325 D HA -0.224 4.415 4.640 -0.001 0.000 0.230 325 D C 0.967 177.270 176.300 0.005 0.000 1.184 325 D CA 1.442 55.439 54.000 -0.005 0.000 0.628 325 D CB -0.705 40.087 40.800 -0.014 0.000 1.019 325 D HN 1.005 nan 8.370 nan 0.000 0.415 326 E N -2.884 117.326 120.200 0.016 0.000 3.799 326 E HA -0.258 4.092 4.350 -0.001 0.000 0.320 326 E C 0.051 176.669 176.600 0.029 0.000 0.760 326 E CA 1.199 57.612 56.400 0.022 0.000 1.153 326 E CB -0.205 29.502 29.700 0.012 0.000 1.589 326 E HN 0.311 nan 8.360 nan 0.000 0.448 327 K N 0.630 121.051 120.400 0.034 0.000 2.138 327 K HA 0.403 4.722 4.320 -0.001 0.000 0.263 327 K C -2.575 174.068 176.600 0.071 0.000 0.965 327 K CA -2.284 54.029 56.287 0.043 0.000 0.868 327 K CB 0.915 33.436 32.500 0.035 0.000 1.083 327 K HN -0.138 nan 8.250 nan 0.000 0.443 328 P HA 0.121 nan 4.420 nan 0.000 0.275 328 P C -0.168 177.235 177.300 0.172 0.000 1.227 328 P CA -0.204 62.952 63.100 0.094 0.000 0.781 328 P CB 0.394 32.128 31.700 0.055 0.000 0.906 329 F N 3.551 123.498 119.950 -0.004 0.000 2.463 329 F HA 0.370 4.896 4.527 -0.001 0.000 0.271 329 F C -0.577 175.214 175.800 -0.014 0.000 0.888 329 F CA 0.619 58.618 58.000 -0.002 0.000 1.149 329 F CB -0.049 38.952 39.000 0.001 0.000 1.071 329 F HN 0.037 nan 8.300 nan 0.000 0.802 330 L N 1.690 122.701 121.223 -0.354 0.000 2.333 330 L HA 0.548 4.887 4.340 -0.001 0.000 0.269 330 L C -0.939 175.780 176.870 -0.251 0.000 1.010 330 L CA -0.709 53.867 54.840 -0.439 0.000 0.818 330 L CB 1.976 43.716 42.059 -0.532 0.000 1.306 330 L HN 0.118 nan 8.230 nan 0.000 0.430 331 Q N 1.254 120.897 119.800 -0.262 0.000 2.271 331 Q HA 0.385 4.724 4.340 -0.001 0.000 0.268 331 Q C -1.914 173.878 176.000 -0.346 0.000 1.021 331 Q CA -0.466 55.172 55.803 -0.274 0.000 0.802 331 Q CB 2.784 31.436 28.738 -0.144 0.000 1.282 331 Q HN 0.740 nan 8.270 nan 0.000 0.431 332 C N 3.445 122.396 119.300 -0.582 0.000 2.298 332 C HA 0.863 5.323 4.460 -0.001 0.000 0.323 332 C C -0.281 174.447 174.990 -0.436 0.000 1.284 332 C CA 0.060 58.739 59.018 -0.565 0.000 1.577 332 C CB 0.347 27.515 27.740 -0.953 0.000 2.249 332 C HN 0.827 nan 8.230 nan 0.000 0.497 333 T N 3.554 117.960 114.554 -0.247 0.000 2.893 333 T HA 0.714 5.063 4.350 -0.001 0.000 0.291 333 T C -0.914 173.708 174.700 -0.129 0.000 1.028 333 T CA -0.700 61.266 62.100 -0.224 0.000 0.995 333 T CB 1.540 70.348 68.868 -0.100 0.000 1.051 333 T HN 0.930 nan 8.240 nan 0.000 0.470 334 R N 1.430 121.841 120.500 -0.149 0.000 2.535 334 R HA 0.506 4.846 4.340 -0.001 0.000 0.274 334 R C -0.931 175.334 176.300 -0.058 0.000 1.090 334 R CA -0.492 55.569 56.100 -0.066 0.000 0.930 334 R CB 1.869 32.145 30.300 -0.041 0.000 1.223 334 R HN 0.956 nan 8.270 nan 0.000 0.441 335 S N 5.787 121.487 115.700 -0.000 0.000 2.411 335 S HA 0.448 4.918 4.470 -0.001 0.000 0.294 335 S C 0.438 175.033 174.600 -0.009 0.000 1.115 335 S CA -0.722 57.489 58.200 0.019 0.000 1.071 335 S CB 0.071 63.301 63.200 0.049 0.000 0.967 335 S HN 0.530 nan 8.310 nan 0.000 0.488 336 I N -0.808 119.742 120.570 -0.032 0.000 2.957 336 I HA 0.666 4.835 4.170 -0.001 0.000 0.310 336 I C -0.345 175.726 176.117 -0.077 0.000 1.063 336 I CA -1.191 60.076 61.300 -0.053 0.000 1.033 336 I CB 1.498 39.456 38.000 -0.071 0.000 1.230 336 I HN 0.317 nan 8.210 nan 0.000 0.447 337 E N 2.533 122.676 120.200 -0.096 0.000 2.366 337 E HA 0.227 4.576 4.350 -0.001 0.000 0.266 337 E C -0.179 176.301 176.600 -0.201 0.000 1.051 337 E CA -0.122 56.207 56.400 -0.118 0.000 0.884 337 E CB 1.433 31.073 29.700 -0.100 0.000 1.006 337 E HN 0.768 nan 8.360 nan 0.000 0.417 338 T N -2.275 112.158 114.554 -0.201 0.000 2.913 338 T HA 0.449 4.799 4.350 -0.001 0.000 0.287 338 T C 1.015 175.497 174.700 -0.364 0.000 1.008 338 T CA -0.103 61.824 62.100 -0.289 0.000 1.067 338 T CB 1.197 69.938 68.868 -0.211 0.000 0.996 338 T HN 0.626 nan 8.240 nan 0.000 0.513 339 G N 1.483 109.951 108.800 -0.553 0.000 2.258 339 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.274 339 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.274 339 G C -0.164 174.520 174.900 -0.360 0.000 1.021 339 G CA 0.727 45.558 45.100 -0.448 0.000 0.798 339 G HN 1.261 nan 8.290 nan 0.000 0.507 340 K N -1.633 118.422 120.400 -0.575 0.000 2.546 340 K HA 0.604 4.924 4.320 -0.001 0.000 0.264 340 K C -0.464 176.015 176.600 -0.203 0.000 0.937 340 K CA -0.858 55.302 56.287 -0.211 0.000 0.833 340 K CB 0.824 33.254 32.500 -0.118 0.000 1.378 340 K HN -0.019 nan 8.250 nan 0.000 0.432 341 T N 2.903 117.498 114.554 0.068 0.000 2.853 341 T HA 0.140 4.490 4.350 -0.001 0.000 0.298 341 T C -0.762 173.852 174.700 -0.142 0.000 0.978 341 T CA -0.046 62.066 62.100 0.021 0.000 1.152 341 T CB -0.428 68.424 68.868 -0.026 0.000 0.914 341 T HN 0.700 nan 8.240 nan 0.000 0.539 342 N N 1.516 120.096 118.700 -0.200 0.000 2.701 342 N HA 0.177 4.916 4.740 -0.001 0.000 0.258 342 N C -1.667 173.800 175.510 -0.070 0.000 1.262 342 N CA -0.761 52.214 53.050 -0.125 0.000 0.780 342 N CB -0.090 38.353 38.487 -0.073 0.000 1.380 342 N HN 0.362 nan 8.380 nan 0.000 0.548 343 Y N 1.052 121.417 120.300 0.108 0.000 2.465 343 Y HA 0.329 4.879 4.550 -0.000 0.000 0.331 343 Y C 0.387 176.334 175.900 0.078 0.000 1.102 343 Y CA 0.131 58.297 58.100 0.110 0.000 1.358 343 Y CB 0.587 39.088 38.460 0.067 0.000 1.213 343 Y HN 0.426 nan 8.280 nan 0.000 0.525 344 N N 1.383 120.218 118.700 0.226 0.000 2.478 344 N HA 0.140 4.879 4.740 -0.001 0.000 0.291 344 N C -1.147 174.446 175.510 0.139 0.000 1.090 344 N CA -0.564 52.573 53.050 0.146 0.000 0.911 344 N CB 2.000 40.541 38.487 0.091 0.000 1.546 344 N HN 0.598 nan 8.380 nan 0.000 0.500 345 T N -1.051 113.580 114.554 0.128 0.000 2.869 345 T HA 0.454 4.803 4.350 -0.001 0.000 0.295 345 T C 0.162 174.939 174.700 0.128 0.000 0.987 345 T CA -0.356 61.815 62.100 0.119 0.000 1.109 345 T CB 0.204 69.144 68.868 0.120 0.000 0.932 345 T HN 0.408 nan 8.240 nan 0.000 0.518 346 C N 4.329 123.716 119.300 0.145 0.000 2.321 346 C HA 0.503 4.963 4.460 -0.001 0.000 0.323 346 C C -0.658 174.486 174.990 0.256 0.000 1.191 346 C CA -1.154 57.976 59.018 0.187 0.000 1.455 346 C CB -1.458 26.410 27.740 0.212 0.000 2.083 346 C HN 0.956 nan 8.230 nan 0.000 0.442 347 Y N 2.096 122.452 120.300 0.093 0.000 2.360 347 Y HA 0.710 5.259 4.550 -0.001 0.000 0.337 347 Y C 0.241 176.190 175.900 0.082 0.000 1.039 347 Y CA 0.230 58.394 58.100 0.107 0.000 1.109 347 Y CB 1.470 39.997 38.460 0.111 0.000 1.201 347 Y HN 0.619 nan 8.280 nan 0.000 0.458 348 T N 4.053 118.404 114.554 -0.339 0.000 2.883 348 T HA 0.886 5.236 4.350 -0.001 0.000 0.301 348 T C -1.801 172.643 174.700 -0.427 0.000 1.158 348 T CA -0.121 61.825 62.100 -0.257 0.000 1.007 348 T CB 1.038 69.770 68.868 -0.227 0.000 1.186 348 T HN 1.064 nan 8.240 nan 0.000 0.499 349 A N 0.904 123.607 122.820 -0.195 0.000 2.608 349 A HA 0.959 5.279 4.320 -0.001 0.000 0.292 349 A C -0.369 177.110 177.584 -0.174 0.000 1.066 349 A CA -0.141 51.765 52.037 -0.218 0.000 0.676 349 A CB 1.377 20.341 19.000 -0.060 0.000 1.277 349 A HN 1.544 nan 8.150 nan 0.000 0.413 350 G N -1.150 107.478 108.800 -0.287 0.000 2.547 350 G HA2 0.634 4.593 3.960 -0.001 0.000 0.291 350 G HA3 0.634 4.593 3.960 -0.001 0.000 0.291 350 G C -1.846 173.188 174.900 0.224 0.000 1.471 350 G CA 0.078 45.187 45.100 0.016 0.000 0.798 350 G HN 1.719 nan 8.290 nan 0.000 0.504 351 V N -0.017 120.163 119.914 0.444 0.000 2.532 351 V HA 0.751 4.870 4.120 -0.001 0.000 0.295 351 V C 0.339 176.643 176.094 0.350 0.000 1.041 351 V CA 0.067 62.632 62.300 0.441 0.000 0.926 351 V CB 0.661 32.739 31.823 0.425 0.000 0.992 351 V HN 1.583 nan 8.190 nan 0.000 0.457 352 C N 5.237 124.644 119.300 0.178 0.000 3.291 352 C HA 0.703 5.162 4.460 -0.001 0.000 0.316 352 C C -0.891 174.132 174.990 0.055 0.000 1.391 352 C CA -1.278 57.735 59.018 -0.007 0.000 1.394 352 C CB 0.908 28.369 27.740 -0.466 0.000 1.744 352 C HN 0.807 nan 8.230 nan 0.000 0.461 353 L N 1.728 122.962 121.223 0.018 0.000 2.295 353 L HA 0.717 5.057 4.340 -0.001 0.000 0.285 353 L C -0.394 176.500 176.870 0.040 0.000 1.035 353 L CA -0.342 54.536 54.840 0.062 0.000 0.806 353 L CB 1.067 43.149 42.059 0.039 0.000 1.214 353 L HN 0.610 nan 8.230 nan 0.000 0.426 354 L N 2.902 124.200 121.223 0.124 0.000 2.333 354 L HA 0.613 4.952 4.340 -0.001 0.000 0.263 354 L C -0.421 176.484 176.870 0.059 0.000 1.014 354 L CA -1.124 53.738 54.840 0.038 0.000 0.820 354 L CB 2.315 44.324 42.059 -0.085 0.000 1.352 354 L HN 0.478 nan 8.230 nan 0.000 0.421 355 K N 0.992 121.393 120.400 0.001 0.000 2.118 355 K HA 0.593 4.913 4.320 -0.001 0.000 0.254 355 K C -0.363 176.228 176.600 -0.016 0.000 0.961 355 K CA -0.662 55.629 56.287 0.006 0.000 0.876 355 K CB 1.917 34.415 32.500 -0.004 0.000 1.077 355 K HN 0.686 nan 8.250 nan 0.000 0.440 356 A N 1.782 124.600 122.820 -0.004 0.000 2.587 356 A HA -0.042 4.278 4.320 -0.001 0.000 0.235 356 A C 0.559 178.128 177.584 -0.024 0.000 1.044 356 A CA 0.862 52.889 52.037 -0.018 0.000 0.754 356 A CB -0.344 18.651 19.000 -0.009 0.000 0.968 356 A HN 0.876 nan 8.150 nan 0.000 0.509 357 R N -0.820 119.663 120.500 -0.028 0.000 3.405 357 R HA -0.147 4.193 4.340 -0.001 0.000 0.458 357 R C 0.128 176.415 176.300 -0.022 0.000 0.589 357 R CA 1.579 57.672 56.100 -0.012 0.000 1.480 357 R CB -1.477 28.822 30.300 -0.002 0.000 2.107 357 R HN 0.940 nan 8.270 nan 0.000 0.379 358 Q N 1.826 121.597 119.800 -0.047 0.000 2.349 358 Q HA 0.102 4.442 4.340 -0.001 0.000 0.287 358 Q C -0.470 175.499 176.000 -0.052 0.000 1.044 358 Q CA 0.887 56.656 55.803 -0.056 0.000 0.918 358 Q CB 0.490 29.179 28.738 -0.081 0.000 1.242 358 Q HN 0.097 nan 8.270 nan 0.000 0.405 359 K N 2.817 123.197 120.400 -0.032 0.000 2.358 359 K HA 0.469 4.789 4.320 -0.001 0.000 0.260 359 K C -0.720 175.892 176.600 0.020 0.000 0.956 359 K CA -0.369 55.915 56.287 -0.005 0.000 0.834 359 K CB 1.225 33.712 32.500 -0.022 0.000 1.102 359 K HN 0.431 nan 8.250 nan 0.000 0.431 360 I N 2.099 122.702 120.570 0.057 0.000 2.428 360 I HA 0.590 4.759 4.170 -0.001 0.000 0.296 360 I C -0.106 176.156 176.117 0.242 0.000 0.985 360 I CA -0.552 60.830 61.300 0.137 0.000 1.260 360 I CB 1.762 39.862 38.000 0.167 0.000 1.389 360 I HN 0.643 nan 8.210 nan 0.000 0.484 361 A N 4.627 127.555 122.820 0.181 0.000 2.606 361 A HA 0.779 5.099 4.320 -0.001 0.000 0.293 361 A C -1.379 176.136 177.584 -0.114 0.000 1.082 361 A CA -0.553 51.548 52.037 0.107 0.000 0.685 361 A CB 1.705 20.768 19.000 0.105 0.000 1.284 361 A HN 0.358 nan 8.150 nan 0.000 0.408 362 V N 1.735 121.512 119.914 -0.229 0.000 2.347 362 V HA 0.522 4.642 4.120 -0.001 0.000 0.280 362 V C 0.057 176.104 176.094 -0.078 0.000 1.021 362 V CA -0.326 61.825 62.300 -0.249 0.000 0.847 362 V CB 1.200 32.756 31.823 -0.444 0.000 0.990 362 V HN 0.804 nan 8.190 nan 0.000 0.444 363 K N 5.860 126.256 120.400 -0.005 0.000 2.502 363 K HA 0.542 4.862 4.320 -0.001 0.000 0.254 363 K C -0.660 175.976 176.600 0.062 0.000 0.947 363 K CA -0.776 55.524 56.287 0.022 0.000 0.834 363 K CB 1.195 33.718 32.500 0.038 0.000 1.112 363 K HN 0.496 nan 8.250 nan 0.000 0.427 364 M N 3.862 123.477 119.600 0.026 0.000 2.242 364 M HA 0.083 4.563 4.480 -0.001 0.000 0.344 364 M C 0.527 176.857 176.300 0.051 0.000 1.140 364 M CA -0.581 54.743 55.300 0.039 0.000 1.160 364 M CB 0.553 33.141 32.600 -0.019 0.000 1.491 364 M HN 0.474 nan 8.290 nan 0.000 0.459 365 V N 0.505 120.449 119.914 0.050 0.000 2.999 365 V HA 0.006 4.126 4.120 -0.001 0.000 0.307 365 V C 0.444 176.602 176.094 0.106 0.000 1.084 365 V CA -0.398 61.956 62.300 0.090 0.000 1.155 365 V CB -0.241 31.643 31.823 0.103 0.000 0.975 365 V HN 0.916 nan 8.190 nan 0.000 0.490 366 H N 3.350 122.449 119.070 0.050 0.000 3.392 366 H HA 0.593 5.148 4.556 -0.001 0.000 0.253 366 H C 0.204 175.564 175.328 0.053 0.000 1.682 366 H CA 0.741 56.812 56.048 0.039 0.000 1.535 366 H CB -0.642 29.140 29.762 0.033 0.000 1.823 366 H HN 1.191 nan 8.280 nan 0.000 0.576 367 A N 3.032 125.799 122.820 -0.089 0.000 2.485 367 A HA 0.278 4.597 4.320 -0.001 0.000 0.292 367 A C -0.541 176.980 177.584 -0.106 0.000 1.147 367 A CA -0.886 51.116 52.037 -0.058 0.000 0.750 367 A CB 1.108 20.127 19.000 0.031 0.000 1.331 367 A HN 0.584 nan 8.150 nan 0.000 0.419 368 D N 1.560 121.944 120.400 -0.026 0.000 2.688 368 D HA 0.274 4.914 4.640 -0.001 0.000 0.228 368 D C 0.066 176.357 176.300 -0.015 0.000 1.116 368 D CA 0.041 54.041 54.000 -0.001 0.000 1.023 368 D CB -0.793 40.083 40.800 0.127 0.000 1.100 368 D HN 0.483 nan 8.370 nan 0.000 0.487 369 I N -1.758 118.773 120.570 -0.065 0.000 2.525 369 I HA 0.562 4.732 4.170 -0.001 0.000 0.301 369 I C -0.377 175.647 176.117 -0.155 0.000 0.992 369 I CA -0.815 60.424 61.300 -0.101 0.000 1.162 369 I CB 2.001 39.938 38.000 -0.106 0.000 1.332 369 I HN -0.197 nan 8.210 nan 0.000 0.458 370 S N 6.013 121.550 115.700 -0.271 0.000 2.472 370 S HA 0.725 5.194 4.470 -0.001 0.000 0.303 370 S C -0.250 174.057 174.600 -0.489 0.000 1.099 370 S CA -0.691 57.235 58.200 -0.457 0.000 1.077 370 S CB 1.658 64.376 63.200 -0.804 0.000 1.031 370 S HN 0.670 nan 8.310 nan 0.000 0.487 371 I N 0.191 120.643 120.570 -0.197 0.000 2.740 371 I HA 0.672 4.842 4.170 -0.001 0.000 0.303 371 I C -0.827 175.474 176.117 0.307 0.000 1.044 371 I CA -0.969 60.356 61.300 0.042 0.000 1.064 371 I CB 1.933 39.910 38.000 -0.037 0.000 1.249 371 I HN 0.402 nan 8.210 nan 0.000 0.433 372 N N 5.888 124.812 118.700 0.373 0.000 2.500 372 N HA 0.330 5.069 4.740 -0.001 0.000 0.236 372 N C -0.598 174.955 175.510 0.072 0.000 1.022 372 N CA -0.456 52.730 53.050 0.226 0.000 0.935 372 N CB 0.746 39.336 38.487 0.173 0.000 1.147 372 N HN 0.644 nan 8.380 nan 0.000 0.512 373 M N 1.880 121.480 119.600 -0.000 0.000 3.596 373 M HA 0.078 4.557 4.480 -0.001 0.000 0.219 373 M C 0.137 176.403 176.300 -0.057 0.000 1.471 373 M CA 0.127 55.375 55.300 -0.087 0.000 1.644 373 M CB -1.144 31.346 32.600 -0.183 0.000 1.083 373 M HN 0.365 nan 8.290 nan 0.000 0.579 374 S N 0.281 115.975 115.700 -0.009 0.000 2.593 374 S HA 0.337 4.806 4.470 -0.001 0.000 0.297 374 S C 1.228 175.824 174.600 -0.006 0.000 1.112 374 S CA -0.602 57.588 58.200 -0.016 0.000 1.043 374 S CB 1.618 64.812 63.200 -0.009 0.000 1.054 374 S HN 0.583 nan 8.310 nan 0.000 0.516 375 K N 1.297 121.625 120.400 -0.120 0.000 2.107 375 K HA -0.180 4.140 4.320 -0.001 0.000 0.211 375 K C 1.024 177.543 176.600 -0.136 0.000 1.049 375 K CA 1.845 57.994 56.287 -0.230 0.000 0.927 375 K CB -0.250 31.903 32.500 -0.578 0.000 0.714 375 K HN 0.623 nan 8.250 nan 0.000 0.452 376 H N -1.710 117.492 119.070 0.221 0.000 2.740 376 H HA 0.088 4.644 4.556 -0.001 0.000 0.265 376 H C 1.826 177.392 175.328 0.395 0.000 0.978 376 H CA 1.328 57.545 56.048 0.281 0.000 1.198 376 H CB 0.529 30.388 29.762 0.162 0.000 1.467 376 H HN 0.323 nan 8.280 nan 0.000 0.511 377 T N -2.127 112.636 114.554 0.349 0.000 3.014 377 T HA 0.108 4.458 4.350 -0.001 0.000 0.250 377 T C 0.844 175.621 174.700 0.129 0.000 1.060 377 T CA 0.092 62.347 62.100 0.258 0.000 1.040 377 T CB 0.194 69.151 68.868 0.148 0.000 0.971 377 T HN -0.054 nan 8.240 nan 0.000 0.497 378 T N 3.090 117.744 114.554 0.166 0.000 2.847 378 T HA 0.665 5.014 4.350 -0.001 0.000 0.291 378 T C -1.360 173.541 174.700 0.335 0.000 0.998 378 T CA -0.741 61.401 62.100 0.070 0.000 0.967 378 T CB 0.727 69.616 68.868 0.034 0.000 0.954 378 T HN 0.430 nan 8.240 nan 0.000 0.441 379 F N 1.462 121.616 119.950 0.340 0.000 2.745 379 F HA 0.916 5.443 4.527 -0.000 0.000 0.316 379 F C -2.117 173.717 175.800 0.058 0.000 1.155 379 F CA -1.987 56.154 58.000 0.235 0.000 0.937 379 F CB 1.366 40.490 39.000 0.207 0.000 1.361 379 F HN 0.385 nan 8.300 nan 0.000 0.472 380 F N 0.693 120.495 119.950 -0.247 0.000 2.639 380 F HA 0.760 5.286 4.527 -0.000 0.000 0.326 380 F C -0.786 174.579 175.800 -0.724 0.000 1.150 380 F CA -0.940 56.683 58.000 -0.628 0.000 1.057 380 F CB 1.656 39.881 39.000 -1.291 0.000 1.300 380 F HN 1.075 nan 8.300 nan 0.000 0.486 381 G N 2.158 110.424 108.800 -0.890 0.000 2.649 381 G HA2 0.923 4.883 3.960 -0.001 0.000 0.290 381 G HA3 0.923 4.883 3.960 -0.001 0.000 0.290 381 G C -2.343 171.945 174.900 -1.021 0.000 1.426 381 G CA -0.254 44.194 45.100 -1.087 0.000 0.794 381 G HN 1.315 nan 8.290 nan 0.000 0.483 382 A N -0.760 121.694 122.820 -0.609 0.000 2.606 382 A HA 0.826 5.146 4.320 -0.001 0.000 0.293 382 A C -1.574 176.087 177.584 0.129 0.000 1.082 382 A CA -0.571 51.355 52.037 -0.186 0.000 0.685 382 A CB 1.277 20.177 19.000 -0.166 0.000 1.284 382 A HN 0.887 nan 8.150 nan 0.000 0.408 383 I N 0.922 121.741 120.570 0.416 0.000 2.439 383 I HA 0.405 4.575 4.170 -0.001 0.000 0.285 383 I C 0.271 176.617 176.117 0.382 0.000 1.021 383 I CA -0.406 61.141 61.300 0.413 0.000 1.091 383 I CB 1.920 40.139 38.000 0.365 0.000 1.242 383 I HN 0.733 nan 8.210 nan 0.000 0.439 384 R N 6.015 126.685 120.500 0.284 0.000 2.351 384 R HA 0.262 4.601 4.340 -0.001 0.000 0.321 384 R C 0.625 176.854 176.300 -0.119 0.000 1.182 384 R CA -0.121 55.842 56.100 -0.227 0.000 1.011 384 R CB 0.371 30.455 30.300 -0.360 0.000 1.048 384 R HN 0.752 nan 8.270 nan 0.000 0.490 385 L N 2.705 123.867 121.223 -0.101 0.000 2.141 385 L HA 0.074 4.413 4.340 -0.001 0.000 0.209 385 L C 1.330 178.157 176.870 -0.073 0.000 1.094 385 L CA 1.215 56.033 54.840 -0.037 0.000 0.763 385 L CB -0.202 41.859 42.059 0.004 0.000 0.908 385 L HN 0.881 nan 8.230 nan 0.000 0.437 386 G N -1.295 107.423 108.800 -0.137 0.000 2.336 386 G HA2 0.048 4.007 3.960 -0.001 0.000 0.286 386 G HA3 0.048 4.007 3.960 -0.001 0.000 0.286 386 G C -1.506 173.308 174.900 -0.144 0.000 1.269 386 G CA -0.650 44.381 45.100 -0.115 0.000 0.873 386 G HN -0.029 nan 8.290 nan 0.000 0.494 387 E N 0.121 120.267 120.200 -0.090 0.000 2.459 387 E HA 0.414 4.764 4.350 -0.001 0.000 0.264 387 E C 0.501 177.069 176.600 -0.055 0.000 1.055 387 E CA 0.176 56.535 56.400 -0.069 0.000 0.957 387 E CB 0.706 30.382 29.700 -0.041 0.000 0.952 387 E HN 0.946 nan 8.360 nan 0.000 0.448 388 A N 5.084 127.884 122.820 -0.033 0.000 2.366 388 A HA 0.393 4.713 4.320 -0.001 0.000 0.272 388 A C -2.244 175.340 177.584 -0.000 0.000 1.135 388 A CA -1.425 50.608 52.037 -0.005 0.000 0.804 388 A CB 0.293 19.303 19.000 0.018 0.000 1.064 388 A HN 0.518 nan 8.150 nan 0.000 0.499 389 P HA 0.427 nan 4.420 nan 0.000 0.269 389 P C 0.363 177.667 177.300 0.008 0.000 1.209 389 P CA 1.342 64.446 63.100 0.006 0.000 0.776 389 P CB 0.696 32.403 31.700 0.011 0.000 0.876 390 A N 0.000 122.823 122.820 0.006 0.000 2.254 390 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 390 A CA 0.000 52.040 52.037 0.006 0.000 0.836 390 A CB 0.000 19.005 19.000 0.008 0.000 0.831 390 A HN 0.000 nan 8.150 nan 0.000 0.486