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 1rj8_1_A DATA FIRST_RESID 248 DATA SEQUENCE PAVVHLQGQG SAIQVKNDLS GGVLNDWSRI TMNPKVFKLH PRSGELEVLV DATA SEQUENCE DGTYFIYSQV XXYYINFTDF ASYEVVVDEK PFLQcTRSIE TGKTNYNTcY DATA SEQUENCE TAGVCLLKAR QKIAVKMVHA DISINMSKHT TFFGAIRLGE AP 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 248 P HA 0.000 nan 4.420 nan 0.000 0.216 248 P C 0.000 177.338 177.300 0.063 0.000 1.155 248 P CA 0.000 63.115 63.100 0.024 0.000 0.800 248 P CB 0.000 31.719 31.700 0.032 0.000 0.726 249 A N 1.264 124.133 122.820 0.082 0.000 2.363 249 A HA 0.688 4.975 4.320 -0.054 0.000 0.270 249 A C 0.346 178.130 177.584 0.332 0.000 1.121 249 A CA -0.190 51.947 52.037 0.167 0.000 0.800 249 A CB 0.368 19.433 19.000 0.107 0.000 1.052 249 A HN 0.728 nan 8.150 nan 0.000 0.493 250 V N 0.445 120.541 119.914 0.304 0.000 3.046 250 V HA 0.906 4.994 4.120 -0.054 0.000 0.316 250 V C -0.431 175.705 176.094 0.070 0.000 1.104 250 V CA -0.782 61.658 62.300 0.233 0.000 1.006 250 V CB 1.387 33.296 31.823 0.144 0.000 1.058 250 V HN 1.383 nan 8.190 nan 0.000 0.440 251 V N 1.814 121.582 119.914 -0.243 0.000 2.668 251 V HA 0.661 4.749 4.120 -0.054 0.000 0.304 251 V C -1.686 174.258 176.094 -0.250 0.000 1.071 251 V CA -0.183 61.873 62.300 -0.407 0.000 0.894 251 V CB 1.779 32.993 31.823 -1.016 0.000 1.008 251 V HN 1.317 nan 8.190 nan 0.000 0.425 252 H N 6.210 125.154 119.070 -0.210 0.000 2.708 252 H HA 0.677 5.199 4.556 -0.056 0.000 0.320 252 H C -1.190 174.046 175.328 -0.153 0.000 0.991 252 H CA -0.369 55.594 56.048 -0.141 0.000 1.243 252 H CB 1.317 31.072 29.762 -0.011 0.000 1.446 252 H HN 0.703 nan 8.280 nan 0.000 0.502 253 L N 4.700 125.568 121.223 -0.591 0.000 2.309 253 L HA 0.462 4.770 4.340 -0.054 0.000 0.282 253 L C -0.180 176.483 176.870 -0.344 0.000 1.036 253 L CA -0.677 53.907 54.840 -0.426 0.000 0.806 253 L CB 1.693 43.389 42.059 -0.605 0.000 1.220 253 L HN 0.560 nan 8.230 nan 0.000 0.429 254 Q N 1.097 120.915 119.800 0.030 0.000 2.365 254 Q HA 0.461 4.768 4.340 -0.054 0.000 0.269 254 Q C 0.067 176.330 176.000 0.438 0.000 1.061 254 Q CA -0.806 55.136 55.803 0.232 0.000 0.816 254 Q CB 2.451 31.271 28.738 0.136 0.000 1.325 254 Q HN 0.793 nan 8.270 nan 0.000 0.446 255 G N 0.686 109.747 108.800 0.436 0.000 2.630 255 G HA2 -0.073 3.855 3.960 -0.054 0.000 0.236 255 G HA3 -0.073 3.855 3.960 -0.054 0.000 0.236 255 G C 0.083 175.025 174.900 0.071 0.000 1.248 255 G CA -0.039 45.142 45.100 0.134 0.000 0.844 255 G HN 0.651 nan 8.290 nan 0.000 0.588 256 Q N 0.166 119.965 119.800 -0.002 0.000 2.198 256 Q HA 0.370 4.678 4.340 -0.054 0.000 0.209 256 Q C 1.017 177.010 176.000 -0.011 0.000 0.848 256 Q CA 0.272 56.075 55.803 0.000 0.000 0.974 256 Q CB 0.727 29.462 28.738 -0.004 0.000 1.115 256 Q HN 1.075 nan 8.270 nan 0.000 0.494 257 G N 0.276 109.068 108.800 -0.014 0.000 2.566 257 G HA2 -0.115 3.813 3.960 -0.054 0.000 0.599 257 G HA3 -0.115 3.813 3.960 -0.054 0.000 0.599 257 G C -0.321 174.574 174.900 -0.010 0.000 1.292 257 G CA -0.740 44.359 45.100 -0.002 0.000 0.922 257 G HN 0.282 nan 8.290 nan 0.000 0.514 258 S N -2.518 113.185 115.700 0.005 0.000 3.513 258 S HA 0.364 4.801 4.470 -0.054 0.000 0.636 258 S C 0.504 175.097 174.600 -0.011 0.000 2.452 258 S CA 1.619 59.818 58.200 -0.002 0.000 2.644 258 S CB -1.265 61.927 63.200 -0.014 0.000 0.331 258 S HN 2.670 nan 8.310 nan 0.000 1.787 259 A N 0.058 122.865 122.820 -0.021 0.000 2.515 259 A HA 0.891 5.179 4.320 -0.054 0.000 0.296 259 A C -0.961 176.597 177.584 -0.044 0.000 1.094 259 A CA -0.357 51.661 52.037 -0.032 0.000 0.718 259 A CB 1.403 20.388 19.000 -0.025 0.000 1.307 259 A HN 1.126 nan 8.150 nan 0.000 0.408 260 I N 0.159 120.697 120.570 -0.052 0.000 2.509 260 I HA 0.425 4.562 4.170 -0.054 0.000 0.293 260 I C -0.984 175.110 176.117 -0.038 0.000 1.020 260 I CA -0.654 60.614 61.300 -0.052 0.000 1.088 260 I CB 1.948 39.902 38.000 -0.076 0.000 1.267 260 I HN 0.581 nan 8.210 nan 0.000 0.430 261 Q N 6.229 126.012 119.800 -0.029 0.000 2.360 261 Q HA 0.204 4.512 4.340 -0.054 0.000 0.254 261 Q C 0.755 176.751 176.000 -0.007 0.000 0.975 261 Q CA -0.243 55.548 55.803 -0.019 0.000 0.912 261 Q CB 1.755 30.484 28.738 -0.015 0.000 1.212 261 Q HN 0.674 nan 8.270 nan 0.000 0.452 262 V N 3.321 123.232 119.914 -0.004 0.000 2.913 262 V HA -0.285 3.803 4.120 -0.054 0.000 0.260 262 V C 2.107 178.258 176.094 0.095 0.000 1.098 262 V CA 1.932 64.246 62.300 0.024 0.000 1.121 262 V CB -0.561 31.265 31.823 0.005 0.000 0.714 262 V HN 0.734 nan 8.190 nan 0.000 0.487 263 K N 0.495 120.930 120.400 0.058 0.000 2.281 263 K HA -0.196 4.092 4.320 -0.054 0.000 0.203 263 K C 1.631 178.366 176.600 0.225 0.000 1.046 263 K CA 1.706 58.053 56.287 0.101 0.000 0.938 263 K CB -0.477 32.029 32.500 0.011 0.000 0.737 263 K HN 0.428 nan 8.250 nan 0.000 0.458 264 N N 1.672 120.433 118.700 0.101 0.000 2.223 264 N HA -0.191 4.516 4.740 -0.054 0.000 0.185 264 N C -0.032 175.468 175.510 -0.017 0.000 1.016 264 N CA 1.572 54.648 53.050 0.043 0.000 0.863 264 N CB -0.480 38.009 38.487 0.003 0.000 0.983 264 N HN 0.330 nan 8.380 nan 0.000 0.429 265 D N -0.138 120.239 120.400 -0.038 0.000 2.723 265 D HA -0.166 4.442 4.640 -0.054 0.000 0.236 265 D C -0.711 175.504 176.300 -0.143 0.000 1.138 265 D CA 0.275 54.153 54.000 -0.203 0.000 0.676 265 D CB -1.401 38.997 40.800 -0.670 0.000 1.069 265 D HN 0.239 nan 8.370 nan 0.000 0.430 266 L N 0.319 121.492 121.223 -0.083 0.000 2.410 266 L HA 0.178 4.486 4.340 -0.054 0.000 0.273 266 L C 1.350 178.178 176.870 -0.070 0.000 1.152 266 L CA 0.132 54.930 54.840 -0.070 0.000 0.855 266 L CB 0.753 42.779 42.059 -0.056 0.000 1.129 266 L HN 0.163 nan 8.230 nan 0.000 0.463 267 S N 2.303 117.965 115.700 -0.063 0.000 3.581 267 S HA -0.206 4.231 4.470 -0.054 0.000 0.354 267 S C 1.111 175.676 174.600 -0.059 0.000 1.059 267 S CA 0.672 58.840 58.200 -0.054 0.000 1.060 267 S CB -1.543 61.630 63.200 -0.045 0.000 0.908 267 S HN 1.314 nan 8.310 nan 0.000 0.475 268 G N -0.245 108.509 108.800 -0.077 0.000 2.225 268 G HA2 0.090 4.018 3.960 -0.054 0.000 0.267 268 G HA3 0.090 4.018 3.960 -0.054 0.000 0.267 268 G C 1.473 176.335 174.900 -0.064 0.000 1.024 268 G CA 0.898 45.950 45.100 -0.080 0.000 0.784 268 G HN 2.222 nan 8.290 nan 0.000 0.507 269 G N -3.009 105.752 108.800 -0.065 0.000 2.179 269 G HA2 -0.087 3.841 3.960 -0.054 0.000 0.260 269 G HA3 -0.087 3.841 3.960 -0.054 0.000 0.260 269 G C 0.523 175.397 174.900 -0.043 0.000 0.977 269 G CA 0.526 45.602 45.100 -0.039 0.000 0.641 269 G HN 1.672 nan 8.290 nan 0.000 0.533 270 V N 2.615 122.501 119.914 -0.047 0.000 2.439 270 V HA 0.339 4.426 4.120 -0.054 0.000 0.271 270 V C 1.329 177.379 176.094 -0.072 0.000 1.040 270 V CA -0.212 62.062 62.300 -0.043 0.000 1.002 270 V CB 1.066 32.874 31.823 -0.025 0.000 1.000 270 V HN 0.349 nan 8.190 nan 0.000 0.477 271 L N 5.700 126.863 121.223 -0.100 0.000 2.453 271 L HA 0.211 4.519 4.340 -0.054 0.000 0.272 271 L C 0.806 177.534 176.870 -0.236 0.000 1.182 271 L CA 0.132 54.834 54.840 -0.230 0.000 0.858 271 L CB 0.289 42.149 42.059 -0.333 0.000 1.120 271 L HN 0.960 nan 8.230 nan 0.000 0.474 272 N N -1.522 116.965 118.700 -0.355 0.000 2.232 272 N HA 0.036 4.744 4.740 -0.054 0.000 0.240 272 N C -0.339 174.979 175.510 -0.320 0.000 1.307 272 N CA -0.378 52.532 53.050 -0.234 0.000 0.859 272 N CB 0.353 38.796 38.487 -0.073 0.000 1.260 272 N HN 0.356 nan 8.380 nan 0.000 0.501 273 D N 0.285 120.323 120.400 -0.603 0.000 2.413 273 D HA 0.074 4.682 4.640 -0.054 0.000 0.237 273 D C -0.846 175.279 176.300 -0.291 0.000 1.171 273 D CA -0.062 53.695 54.000 -0.404 0.000 0.839 273 D CB -0.272 40.285 40.800 -0.405 0.000 0.950 273 D HN 0.414 nan 8.370 nan 0.000 0.499 274 W N 1.134 122.441 121.300 0.011 0.000 2.311 274 W HA 0.222 4.854 4.660 -0.045 0.000 0.310 274 W C 1.055 177.574 176.519 -0.001 0.000 1.274 274 W CA -0.806 56.545 57.345 0.010 0.000 1.215 274 W CB 0.815 30.295 29.460 0.032 0.000 1.227 274 W HN -0.212 nan 8.180 nan 0.000 0.523 275 S N 3.872 119.735 115.700 0.272 0.000 2.537 275 S HA 0.405 4.843 4.470 -0.054 0.000 0.275 275 S C 0.129 174.797 174.600 0.114 0.000 1.272 275 S CA -0.958 57.331 58.200 0.149 0.000 1.050 275 S CB 0.406 63.672 63.200 0.109 0.000 0.961 275 S HN 0.550 nan 8.310 nan 0.000 0.496 276 R N 5.004 125.547 120.500 0.072 0.000 2.937 276 R HA 0.342 4.650 4.340 -0.054 0.000 0.264 276 R C 1.046 177.364 176.300 0.030 0.000 1.334 276 R CA -0.357 55.759 56.100 0.027 0.000 1.516 276 R CB -0.413 29.903 30.300 0.027 0.000 1.187 276 R HN 0.808 nan 8.270 nan 0.000 0.609 277 I N -1.086 119.507 120.570 0.038 0.000 2.277 277 I HA 0.044 4.182 4.170 -0.054 0.000 0.243 277 I C -0.124 176.026 176.117 0.055 0.000 1.094 277 I CA 0.800 62.135 61.300 0.059 0.000 1.393 277 I CB 0.514 38.570 38.000 0.093 0.000 1.078 277 I HN 0.120 nan 8.210 nan 0.000 0.417 278 T N 3.165 117.754 114.554 0.058 0.000 2.786 278 T HA 0.617 4.935 4.350 -0.054 0.000 0.283 278 T C -0.689 174.023 174.700 0.020 0.000 0.992 278 T CA -0.291 61.839 62.100 0.051 0.000 0.954 278 T CB 1.497 70.408 68.868 0.071 0.000 0.934 278 T HN 0.330 nan 8.240 nan 0.000 0.440 279 M N 4.281 123.903 119.600 0.036 0.000 2.310 279 M HA 0.285 4.732 4.480 -0.054 0.000 0.242 279 M C -1.288 175.082 176.300 0.117 0.000 1.000 279 M CA -0.642 54.687 55.300 0.050 0.000 0.970 279 M CB 1.223 33.833 32.600 0.018 0.000 2.191 279 M HN 0.403 nan 8.290 nan 0.000 0.470 280 N N 5.980 124.798 118.700 0.196 0.000 2.429 280 N HA 0.132 4.840 4.740 -0.054 0.000 0.271 280 N C -2.102 173.506 175.510 0.162 0.000 1.272 280 N CA -0.783 52.371 53.050 0.175 0.000 0.921 280 N CB 1.102 39.708 38.487 0.198 0.000 1.128 280 N HN 0.405 nan 8.380 nan 0.000 0.481 281 P HA 0.001 nan 4.420 nan 0.000 0.233 281 P C 0.410 177.730 177.300 0.033 0.000 1.167 281 P CA 1.053 64.193 63.100 0.066 0.000 0.770 281 P CB 0.323 32.048 31.700 0.042 0.000 0.837 282 K N -1.027 119.384 120.400 0.017 0.000 2.418 282 K HA 0.093 4.381 4.320 -0.054 0.000 0.195 282 K C 1.222 177.784 176.600 -0.063 0.000 1.035 282 K CA 0.610 56.888 56.287 -0.016 0.000 1.003 282 K CB 0.134 32.627 32.500 -0.012 0.000 0.793 282 K HN 0.062 nan 8.250 nan 0.000 0.494 283 V N -0.200 119.648 119.914 -0.110 0.000 3.473 283 V HA 0.188 4.275 4.120 -0.054 0.000 0.253 283 V C -0.292 175.486 176.094 -0.526 0.000 1.340 283 V CA 0.265 62.362 62.300 -0.338 0.000 1.103 283 V CB 0.283 31.822 31.823 -0.472 0.000 0.881 283 V HN -0.005 nan 8.190 nan 0.000 0.451 284 F N 0.517 120.480 119.950 0.022 0.000 2.565 284 F HA 0.668 5.158 4.527 -0.061 0.000 0.313 284 F C -0.186 175.602 175.800 -0.019 0.000 1.091 284 F CA -1.036 56.955 58.000 -0.014 0.000 0.915 284 F CB 1.857 40.833 39.000 -0.040 0.000 1.208 284 F HN -0.266 nan 8.300 nan 0.000 0.453 285 K N 3.167 123.679 120.400 0.187 0.000 2.443 285 K HA 0.620 4.907 4.320 -0.054 0.000 0.252 285 K C -2.038 174.644 176.600 0.136 0.000 0.933 285 K CA -0.839 55.509 56.287 0.102 0.000 0.792 285 K CB 2.274 34.792 32.500 0.031 0.000 1.185 285 K HN 0.675 nan 8.250 nan 0.000 0.425 286 L N 4.624 125.904 121.223 0.095 0.000 2.295 286 L HA 0.342 4.649 4.340 -0.054 0.000 0.285 286 L C -0.895 176.076 176.870 0.167 0.000 1.035 286 L CA -0.094 54.834 54.840 0.147 0.000 0.806 286 L CB 0.911 43.021 42.059 0.085 0.000 1.214 286 L HN 0.626 nan 8.230 nan 0.000 0.426 287 H N 6.394 125.502 119.070 0.064 0.000 2.640 287 H HA 0.214 4.737 4.556 -0.056 0.000 0.297 287 H C -1.833 173.540 175.328 0.075 0.000 1.073 287 H CA -1.700 54.383 56.048 0.059 0.000 1.305 287 H CB 1.010 30.803 29.762 0.053 0.000 1.404 287 H HN 0.562 nan 8.280 nan 0.000 0.459 288 P HA -0.087 nan 4.420 nan 0.000 0.218 288 P C 1.309 178.662 177.300 0.089 0.000 1.149 288 P CA 1.105 64.273 63.100 0.115 0.000 0.817 288 P CB 0.332 32.074 31.700 0.069 0.000 0.785 289 R N -0.335 120.218 120.500 0.087 0.000 2.066 289 R HA 0.006 4.314 4.340 -0.054 0.000 0.224 289 R C 2.443 178.773 176.300 0.049 0.000 1.122 289 R CA 1.819 57.951 56.100 0.053 0.000 0.974 289 R CB -0.806 29.522 30.300 0.047 0.000 0.871 289 R HN 0.271 nan 8.270 nan 0.000 0.435 290 S N -0.785 114.962 115.700 0.078 0.000 2.470 290 S HA 0.095 4.532 4.470 -0.054 0.000 0.225 290 S C 1.554 176.189 174.600 0.058 0.000 1.006 290 S CA 0.488 58.714 58.200 0.042 0.000 0.934 290 S CB 0.532 63.738 63.200 0.010 0.000 0.778 290 S HN 0.515 nan 8.310 nan 0.000 0.517 291 G N 1.011 109.888 108.800 0.128 0.000 2.148 291 G HA2 -0.257 3.671 3.960 -0.054 0.000 0.254 291 G HA3 -0.257 3.671 3.960 -0.054 0.000 0.254 291 G C -0.299 174.765 174.900 0.273 0.000 0.981 291 G CA 0.240 45.486 45.100 0.245 0.000 0.670 291 G HN 0.633 nan 8.290 nan 0.000 0.528 292 E N -0.455 119.805 120.200 0.101 0.000 2.289 292 E HA 0.478 4.795 4.350 -0.054 0.000 0.278 292 E C -0.059 176.580 176.600 0.065 0.000 1.032 292 E CA -0.730 55.670 56.400 0.001 0.000 0.854 292 E CB 1.482 31.006 29.700 -0.294 0.000 1.046 292 E HN 0.210 nan 8.360 nan 0.000 0.409 293 L N 3.347 124.617 121.223 0.077 0.000 2.259 293 L HA 0.198 4.505 4.340 -0.054 0.000 0.288 293 L C -0.393 176.490 176.870 0.022 0.000 1.051 293 L CA 0.040 54.874 54.840 -0.011 0.000 0.824 293 L CB 0.852 42.720 42.059 -0.318 0.000 1.206 293 L HN 0.481 nan 8.230 nan 0.000 0.429 294 E N 4.185 124.454 120.200 0.115 0.000 2.197 294 E HA 0.440 4.758 4.350 -0.054 0.000 0.281 294 E C -0.847 175.792 176.600 0.066 0.000 0.995 294 E CA -0.863 55.593 56.400 0.093 0.000 0.808 294 E CB 1.408 31.245 29.700 0.228 0.000 1.093 294 E HN 0.576 nan 8.360 nan 0.000 0.394 295 V N 3.289 123.165 119.914 -0.064 0.000 2.546 295 V HA 0.217 4.305 4.120 -0.054 0.000 0.284 295 V C 0.699 176.723 176.094 -0.117 0.000 1.050 295 V CA -0.252 61.930 62.300 -0.197 0.000 0.981 295 V CB 1.087 32.612 31.823 -0.496 0.000 0.990 295 V HN 0.824 nan 8.190 nan 0.000 0.474 296 L N 4.278 125.426 121.223 -0.125 0.000 2.554 296 L HA 0.312 4.619 4.340 -0.054 0.000 0.225 296 L C 0.448 177.290 176.870 -0.048 0.000 1.104 296 L CA 0.419 55.220 54.840 -0.066 0.000 0.866 296 L CB 0.757 42.778 42.059 -0.062 0.000 1.047 296 L HN 0.812 nan 8.230 nan 0.000 0.468 297 V N -5.457 114.434 119.914 -0.037 0.000 3.078 297 V HA 0.517 4.605 4.120 -0.054 0.000 0.311 297 V C -0.935 175.201 176.094 0.069 0.000 1.138 297 V CA -1.253 61.047 62.300 0.000 0.000 1.007 297 V CB 1.906 33.715 31.823 -0.023 0.000 1.045 297 V HN -0.174 nan 8.190 nan 0.000 0.432 298 D N 1.217 121.647 120.400 0.051 0.000 2.419 298 D HA 0.589 5.196 4.640 -0.054 0.000 0.236 298 D C 0.513 176.871 176.300 0.098 0.000 1.165 298 D CA 1.873 55.922 54.000 0.082 0.000 0.882 298 D CB 1.092 41.912 40.800 0.034 0.000 1.201 298 D HN 1.404 nan 8.370 nan 0.000 0.443 299 G N -0.479 108.406 108.800 0.142 0.000 2.321 299 G HA2 0.293 4.221 3.960 -0.054 0.000 0.298 299 G HA3 0.293 4.221 3.960 -0.054 0.000 0.298 299 G C -1.239 173.625 174.900 -0.060 0.000 1.385 299 G CA -0.856 44.205 45.100 -0.067 0.000 0.856 299 G HN 0.336 nan 8.290 nan 0.000 0.584 300 T N 1.150 115.584 114.554 -0.199 0.000 2.728 300 T HA 0.554 4.872 4.350 -0.054 0.000 0.296 300 T C -1.150 173.423 174.700 -0.213 0.000 0.940 300 T CA 0.421 62.471 62.100 -0.083 0.000 1.013 300 T CB 0.256 69.101 68.868 -0.037 0.000 0.912 300 T HN 0.331 nan 8.240 nan 0.000 0.484 301 Y N 2.155 122.519 120.300 0.106 0.000 2.350 301 Y HA 0.476 5.051 4.550 0.042 0.000 0.338 301 Y C -0.244 175.803 175.900 0.246 0.000 0.961 301 Y CA -1.575 56.627 58.100 0.170 0.000 1.100 301 Y CB 1.101 39.638 38.460 0.128 0.000 1.179 301 Y HN 0.647 nan 8.280 nan 0.000 0.454 302 F N 5.421 125.538 119.950 0.279 0.000 2.424 302 F HA 0.604 5.086 4.527 -0.075 0.000 0.356 302 F C -0.834 175.162 175.800 0.325 0.000 1.110 302 F CA -0.870 57.301 58.000 0.285 0.000 1.161 302 F CB 0.100 39.244 39.000 0.239 0.000 1.115 302 F HN 0.322 nan 8.300 nan 0.000 0.507 303 I N 8.009 128.425 120.570 -0.258 0.000 2.433 303 I HA 0.345 4.483 4.170 -0.054 0.000 0.292 303 I C -1.111 174.781 176.117 -0.376 0.000 1.001 303 I CA -0.986 60.186 61.300 -0.212 0.000 1.119 303 I CB 1.549 39.581 38.000 0.052 0.000 1.289 303 I HN 0.625 nan 8.210 nan 0.000 0.438 304 Y N 3.452 123.571 120.300 -0.302 0.000 2.609 304 Y HA 0.872 5.384 4.550 -0.063 0.000 0.342 304 Y C -0.658 175.190 175.900 -0.088 0.000 1.058 304 Y CA -1.187 56.742 58.100 -0.284 0.000 1.055 304 Y CB 1.726 40.073 38.460 -0.189 0.000 1.292 304 Y HN 0.537 nan 8.280 nan 0.000 0.476 305 S N 1.322 116.947 115.700 -0.125 0.000 2.537 305 S HA 0.527 4.965 4.470 -0.054 0.000 0.271 305 S C -1.822 172.553 174.600 -0.376 0.000 1.148 305 S CA -0.875 57.209 58.200 -0.194 0.000 0.868 305 S CB 2.067 65.111 63.200 -0.260 0.000 1.115 305 S HN 1.023 nan 8.310 nan 0.000 0.461 306 Q N 1.731 121.174 119.800 -0.594 0.000 2.305 306 Q HA 0.727 5.035 4.340 -0.054 0.000 0.271 306 Q C -1.652 174.053 176.000 -0.490 0.000 1.046 306 Q CA -0.672 54.788 55.803 -0.572 0.000 0.798 306 Q CB 2.039 30.200 28.738 -0.961 0.000 1.286 306 Q HN 0.749 nan 8.270 nan 0.000 0.435 311 Y N 6.772 127.142 120.300 0.117 0.000 2.587 311 Y HA 0.235 4.753 4.550 -0.053 0.000 0.344 311 Y C 1.508 177.353 175.900 -0.093 0.000 1.061 311 Y CA -0.218 57.826 58.100 -0.092 0.000 1.370 311 Y CB 0.025 38.252 38.460 -0.388 0.000 1.163 311 Y HN 0.620 nan 8.280 nan 0.000 0.527 312 I N -1.208 119.281 120.570 -0.135 0.000 3.526 312 I HA 0.235 4.373 4.170 -0.054 0.000 0.294 312 I C 0.391 176.209 176.117 -0.499 0.000 1.229 312 I CA 0.355 61.474 61.300 -0.302 0.000 1.408 312 I CB 0.475 38.281 38.000 -0.324 0.000 1.127 312 I HN 0.340 nan 8.210 nan 0.000 0.439 313 N N 1.693 120.260 118.700 -0.221 0.000 2.581 313 N HA 0.347 5.054 4.740 -0.054 0.000 0.279 313 N C -1.561 173.938 175.510 -0.018 0.000 1.124 313 N CA -0.543 52.344 53.050 -0.272 0.000 0.833 313 N CB 1.407 39.783 38.487 -0.184 0.000 1.338 313 N HN 0.311 nan 8.380 nan 0.000 0.533 314 F N -0.202 119.586 119.950 -0.271 0.000 2.654 314 F HA 0.586 5.081 4.527 -0.052 0.000 0.308 314 F C 0.235 175.939 175.800 -0.161 0.000 1.108 314 F CA -0.709 57.174 58.000 -0.195 0.000 0.957 314 F CB 1.430 40.302 39.000 -0.213 0.000 1.309 314 F HN 0.006 nan 8.300 nan 0.000 0.446 315 T N 0.099 114.588 114.554 -0.108 0.000 3.058 315 T HA 0.182 4.500 4.350 -0.054 0.000 0.247 315 T C 0.263 174.903 174.700 -0.100 0.000 0.987 315 T CA 0.790 62.785 62.100 -0.174 0.000 1.062 315 T CB 0.033 68.838 68.868 -0.105 0.000 1.048 315 T HN 0.706 nan 8.240 nan 0.000 0.468 316 D N -0.400 120.006 120.400 0.011 0.000 3.387 316 D HA 0.288 4.896 4.640 -0.054 0.000 0.216 316 D C -0.552 175.763 176.300 0.025 0.000 1.147 316 D CA -0.388 53.622 54.000 0.016 0.000 1.258 316 D CB 0.006 40.855 40.800 0.081 0.000 0.945 316 D HN 0.096 nan 8.370 nan 0.000 0.225 317 F N 0.888 120.850 119.950 0.020 0.000 2.427 317 F HA 0.415 4.909 4.527 -0.055 0.000 0.352 317 F C 0.480 176.185 175.800 -0.157 0.000 1.100 317 F CA -0.343 57.636 58.000 -0.035 0.000 1.191 317 F CB 1.084 40.048 39.000 -0.061 0.000 1.128 317 F HN 0.030 nan 8.300 nan 0.000 0.533 318 A N 3.275 125.947 122.820 -0.246 0.000 2.311 318 A HA 0.671 4.958 4.320 -0.054 0.000 0.306 318 A C -0.550 176.685 177.584 -0.581 0.000 1.189 318 A CA -0.412 51.152 52.037 -0.789 0.000 0.791 318 A CB 1.297 19.110 19.000 -1.979 0.000 1.172 318 A HN 0.611 nan 8.150 nan 0.000 0.481 319 S N 1.466 116.996 115.700 -0.284 0.000 2.556 319 S HA 0.855 5.292 4.470 -0.054 0.000 0.271 319 S C -1.316 173.358 174.600 0.123 0.000 1.135 319 S CA -0.459 57.727 58.200 -0.023 0.000 0.858 319 S CB 1.239 64.446 63.200 0.011 0.000 1.114 319 S HN 1.505 nan 8.310 nan 0.000 0.468 320 Y N 0.190 120.538 120.300 0.079 0.000 2.615 320 Y HA 0.821 5.337 4.550 -0.056 0.000 0.341 320 Y C -1.109 174.783 175.900 -0.012 0.000 1.089 320 Y CA -0.991 57.125 58.100 0.027 0.000 1.049 320 Y CB 0.832 39.313 38.460 0.035 0.000 1.296 320 Y HN 0.591 nan 8.280 nan 0.000 0.470 321 E N 1.286 121.591 120.200 0.175 0.000 2.212 321 E HA 0.586 4.903 4.350 -0.054 0.000 0.268 321 E C -1.474 175.217 176.600 0.151 0.000 0.902 321 E CA -1.370 55.072 56.400 0.070 0.000 0.779 321 E CB 2.956 32.673 29.700 0.028 0.000 1.172 321 E HN 0.525 nan 8.360 nan 0.000 0.409 322 V N 3.314 123.283 119.914 0.091 0.000 2.406 322 V HA 0.204 4.292 4.120 -0.054 0.000 0.272 322 V C 0.066 176.223 176.094 0.104 0.000 1.043 322 V CA -0.533 61.804 62.300 0.062 0.000 0.915 322 V CB 0.738 32.607 31.823 0.076 0.000 0.988 322 V HN 0.461 nan 8.190 nan 0.000 0.466 323 V N 3.737 123.694 119.914 0.072 0.000 2.667 323 V HA 0.811 4.898 4.120 -0.054 0.000 0.308 323 V C -0.476 175.657 176.094 0.065 0.000 1.048 323 V CA -0.722 61.624 62.300 0.077 0.000 0.928 323 V CB 2.006 33.852 31.823 0.038 0.000 1.004 323 V HN 0.424 nan 8.190 nan 0.000 0.444 324 V N 3.336 123.276 119.914 0.043 0.000 2.376 324 V HA 0.463 4.550 4.120 -0.054 0.000 0.287 324 V C -0.221 175.860 176.094 -0.021 0.000 1.015 324 V CA -0.291 62.001 62.300 -0.013 0.000 0.834 324 V CB 0.783 32.556 31.823 -0.083 0.000 1.001 324 V HN 1.062 nan 8.190 nan 0.000 0.428 325 D N 3.998 124.382 120.400 -0.027 0.000 2.701 325 D HA -0.216 4.392 4.640 -0.054 0.000 0.235 325 D C 0.909 177.201 176.300 -0.014 0.000 1.155 325 D CA 1.441 55.425 54.000 -0.026 0.000 0.649 325 D CB -0.683 40.099 40.800 -0.030 0.000 1.050 325 D HN 1.053 nan 8.370 nan 0.000 0.425 326 E N -2.852 117.343 120.200 -0.007 0.000 3.927 326 E HA -0.286 4.032 4.350 -0.054 0.000 0.330 326 E C 0.444 177.049 176.600 0.009 0.000 0.751 326 E CA 1.337 57.736 56.400 -0.001 0.000 1.254 326 E CB -0.741 28.954 29.700 -0.008 0.000 1.643 326 E HN 0.499 nan 8.360 nan 0.000 0.430 327 K N 1.546 121.956 120.400 0.016 0.000 2.240 327 K HA 0.329 4.617 4.320 -0.054 0.000 0.271 327 K C -2.744 173.893 176.600 0.062 0.000 1.018 327 K CA -2.307 53.998 56.287 0.030 0.000 0.874 327 K CB 1.060 33.574 32.500 0.023 0.000 1.098 327 K HN -0.278 nan 8.250 nan 0.000 0.458 328 P HA -0.040 nan 4.420 nan 0.000 0.265 328 P C -0.933 176.467 177.300 0.167 0.000 1.193 328 P CA 0.034 63.184 63.100 0.084 0.000 0.765 328 P CB 0.317 32.041 31.700 0.039 0.000 0.823 329 F N 3.794 123.740 119.950 -0.006 0.000 2.496 329 F HA 0.354 4.849 4.527 -0.054 0.000 0.274 329 F C -0.486 175.311 175.800 -0.005 0.000 0.924 329 F CA 0.606 58.606 58.000 0.000 0.000 1.147 329 F CB 0.135 39.139 39.000 0.006 0.000 0.969 329 F HN 0.044 nan 8.300 nan 0.000 0.749 330 L N 1.360 122.435 121.223 -0.246 0.000 2.323 330 L HA 0.561 4.869 4.340 -0.054 0.000 0.265 330 L C -1.015 175.739 176.870 -0.192 0.000 1.012 330 L CA -0.753 53.883 54.840 -0.340 0.000 0.820 330 L CB 2.059 43.903 42.059 -0.359 0.000 1.334 330 L HN 0.057 nan 8.230 nan 0.000 0.427 331 Q N 0.747 120.412 119.800 -0.225 0.000 2.309 331 Q HA 0.437 4.745 4.340 -0.054 0.000 0.273 331 Q C -2.092 173.711 176.000 -0.328 0.000 1.040 331 Q CA -0.469 55.181 55.803 -0.256 0.000 0.834 331 Q CB 2.941 31.585 28.738 -0.156 0.000 1.345 331 Q HN 0.739 nan 8.270 nan 0.000 0.414 332 c N 2.589 120.853 118.600 -0.560 0.000 2.396 332 c HA 0.873 5.411 4.570 -0.054 0.000 0.321 332 c C -0.927 173.015 174.090 -0.247 0.000 1.233 332 c CA 0.186 56.234 56.329 -0.468 0.000 1.440 332 c CB 1.201 43.259 42.510 -0.754 0.000 2.110 332 c HN 0.846 nan 8.230 nan 0.000 0.473 333 T N 6.016 120.543 114.554 -0.046 0.000 2.952 333 T HA 0.633 4.951 4.350 -0.054 0.000 0.305 333 T C -1.282 173.468 174.700 0.083 0.000 1.064 333 T CA -0.656 61.478 62.100 0.055 0.000 1.008 333 T CB 1.161 70.083 68.868 0.090 0.000 1.078 333 T HN 0.662 nan 8.240 nan 0.000 0.459 334 R N 1.679 122.203 120.500 0.040 0.000 2.515 334 R HA 0.621 4.928 4.340 -0.054 0.000 0.291 334 R C -1.222 175.008 176.300 -0.117 0.000 1.046 334 R CA -0.744 55.373 56.100 0.027 0.000 0.914 334 R CB 1.930 32.331 30.300 0.167 0.000 1.191 334 R HN 0.574 nan 8.270 nan 0.000 0.435 335 S N 4.426 119.951 115.700 -0.291 0.000 2.652 335 S HA 0.492 4.929 4.470 -0.054 0.000 0.252 335 S C -0.582 173.870 174.600 -0.246 0.000 1.219 335 S CA -0.612 57.290 58.200 -0.497 0.000 1.151 335 S CB 0.122 62.356 63.200 -1.610 0.000 1.080 335 S HN 0.508 nan 8.310 nan 0.000 0.481 336 I N 3.601 124.118 120.570 -0.088 0.000 2.354 336 I HA 0.361 4.498 4.170 -0.054 0.000 0.286 336 I C 0.340 176.390 176.117 -0.112 0.000 1.007 336 I CA -0.505 60.751 61.300 -0.074 0.000 1.167 336 I CB 1.451 39.444 38.000 -0.012 0.000 1.320 336 I HN 0.548 nan 8.210 nan 0.000 0.458 337 E N 5.356 125.502 120.200 -0.090 0.000 2.003 337 E HA 0.111 4.429 4.350 -0.054 0.000 0.279 337 E C 0.474 177.036 176.600 -0.064 0.000 1.132 337 E CA -0.022 56.331 56.400 -0.079 0.000 0.888 337 E CB 0.648 30.314 29.700 -0.057 0.000 1.056 337 E HN 0.791 nan 8.360 nan 0.000 0.399 338 T N 0.303 114.811 114.554 -0.077 0.000 2.975 338 T HA 0.300 4.618 4.350 -0.054 0.000 0.261 338 T C 1.349 176.019 174.700 -0.050 0.000 0.984 338 T CA 0.345 62.410 62.100 -0.059 0.000 0.911 338 T CB 0.711 69.539 68.868 -0.067 0.000 1.127 338 T HN 0.552 nan 8.240 nan 0.000 0.514 339 G N 2.288 111.053 108.800 -0.057 0.000 2.225 339 G HA2 -0.257 3.670 3.960 -0.054 0.000 0.254 339 G HA3 -0.257 3.670 3.960 -0.054 0.000 0.254 339 G C 0.008 174.879 174.900 -0.049 0.000 0.988 339 G CA 0.498 45.571 45.100 -0.045 0.000 0.625 339 G HN 0.958 nan 8.290 nan 0.000 0.527 340 K N -0.150 120.213 120.400 -0.061 0.000 2.349 340 K HA 0.758 5.045 4.320 -0.054 0.000 0.243 340 K C 0.174 176.706 176.600 -0.114 0.000 1.058 340 K CA -0.261 55.992 56.287 -0.057 0.000 0.871 340 K CB 0.693 33.183 32.500 -0.018 0.000 1.337 340 K HN 0.381 nan 8.250 nan 0.000 0.469 341 T N -0.276 114.215 114.554 -0.105 0.000 2.919 341 T HA 0.234 4.552 4.350 -0.054 0.000 0.302 341 T C -0.162 174.375 174.700 -0.271 0.000 1.031 341 T CA -0.750 61.216 62.100 -0.224 0.000 1.127 341 T CB 0.101 68.854 68.868 -0.193 0.000 0.952 341 T HN 0.464 nan 8.240 nan 0.000 0.540 342 N N 1.350 119.685 118.700 -0.609 0.000 2.430 342 N HA 0.436 5.144 4.740 -0.054 0.000 0.298 342 N C -1.483 173.756 175.510 -0.451 0.000 1.130 342 N CA -0.532 52.169 53.050 -0.581 0.000 0.894 342 N CB 1.178 39.017 38.487 -1.080 0.000 1.209 342 N HN 0.680 nan 8.380 nan 0.000 0.503 343 Y N 0.057 120.420 120.300 0.105 0.000 2.331 343 Y HA 0.400 4.917 4.550 -0.054 0.000 0.326 343 Y C -0.176 176.002 175.900 0.463 0.000 1.020 343 Y CA -0.605 57.699 58.100 0.341 0.000 1.136 343 Y CB 1.362 39.964 38.460 0.236 0.000 1.157 343 Y HN 0.330 nan 8.280 nan 0.000 0.444 344 N N 1.053 120.187 118.700 0.724 0.000 2.324 344 N HA 0.347 5.054 4.740 -0.054 0.000 0.285 344 N C -1.253 174.483 175.510 0.378 0.000 1.076 344 N CA -0.716 52.633 53.050 0.499 0.000 0.864 344 N CB 2.305 41.076 38.487 0.473 0.000 1.632 344 N HN 0.594 nan 8.380 nan 0.000 0.478 345 T N -1.155 113.513 114.554 0.190 0.000 2.913 345 T HA 0.284 4.602 4.350 -0.054 0.000 0.297 345 T C 0.014 174.685 174.700 -0.048 0.000 1.029 345 T CA -0.405 61.705 62.100 0.017 0.000 1.104 345 T CB 0.986 69.811 68.868 -0.073 0.000 0.964 345 T HN 0.452 nan 8.240 nan 0.000 0.532 346 c N 4.602 123.105 118.600 -0.161 0.000 2.534 346 c HA 0.521 5.059 4.570 -0.054 0.000 0.309 346 c C -0.947 173.191 174.090 0.079 0.000 1.072 346 c CA -0.995 55.277 56.329 -0.094 0.000 1.441 346 c CB -1.416 40.889 42.510 -0.342 0.000 1.906 346 c HN 0.944 nan 8.230 nan 0.000 0.429 347 Y N 3.775 124.076 120.300 0.002 0.000 2.323 347 Y HA 0.673 5.189 4.550 -0.057 0.000 0.331 347 Y C 0.399 176.336 175.900 0.062 0.000 1.092 347 Y CA 0.436 58.568 58.100 0.052 0.000 1.150 347 Y CB 1.447 39.952 38.460 0.074 0.000 1.200 347 Y HN 0.598 nan 8.280 nan 0.000 0.472 348 T N 3.894 118.284 114.554 -0.273 0.000 2.868 348 T HA 0.871 5.188 4.350 -0.054 0.000 0.306 348 T C -1.822 172.679 174.700 -0.332 0.000 1.224 348 T CA -0.100 61.903 62.100 -0.162 0.000 1.012 348 T CB 1.011 69.796 68.868 -0.139 0.000 1.221 348 T HN 1.066 nan 8.240 nan 0.000 0.499 349 A N 0.728 123.490 122.820 -0.096 0.000 2.608 349 A HA 0.968 5.256 4.320 -0.054 0.000 0.292 349 A C -0.325 177.243 177.584 -0.027 0.000 1.066 349 A CA -0.127 51.846 52.037 -0.106 0.000 0.676 349 A CB 1.339 20.360 19.000 0.035 0.000 1.277 349 A HN 1.606 nan 8.150 nan 0.000 0.413 350 G N -1.141 107.624 108.800 -0.058 0.000 2.523 350 G HA2 0.697 4.625 3.960 -0.054 0.000 0.291 350 G HA3 0.697 4.625 3.960 -0.054 0.000 0.291 350 G C -0.998 174.127 174.900 0.374 0.000 1.450 350 G CA 0.241 45.438 45.100 0.160 0.000 0.790 350 G HN 2.085 nan 8.290 nan 0.000 0.496 351 V N -2.173 118.029 119.914 0.481 0.000 2.630 351 V HA 0.894 4.982 4.120 -0.054 0.000 0.305 351 V C 0.408 176.730 176.094 0.381 0.000 1.046 351 V CA -0.495 62.071 62.300 0.443 0.000 0.934 351 V CB 0.516 32.563 31.823 0.373 0.000 1.003 351 V HN 1.985 nan 8.190 nan 0.000 0.451 352 C N 3.472 122.891 119.300 0.198 0.000 3.285 352 C HA 0.751 5.179 4.460 -0.054 0.000 0.325 352 C C -0.793 174.231 174.990 0.057 0.000 1.304 352 C CA -0.997 58.023 59.018 0.004 0.000 1.319 352 C CB 0.550 28.009 27.740 -0.468 0.000 1.640 352 C HN 1.129 nan 8.230 nan 0.000 0.477 353 L N 1.833 123.072 121.223 0.026 0.000 2.334 353 L HA 0.777 5.084 4.340 -0.054 0.000 0.277 353 L C -0.273 176.622 176.870 0.042 0.000 1.075 353 L CA -0.375 54.506 54.840 0.069 0.000 0.804 353 L CB 1.025 43.110 42.059 0.043 0.000 1.174 353 L HN 0.644 nan 8.230 nan 0.000 0.438 354 L N 2.537 123.831 121.223 0.118 0.000 2.424 354 L HA 0.560 4.867 4.340 -0.054 0.000 0.258 354 L C -0.622 176.284 176.870 0.061 0.000 0.995 354 L CA -1.072 53.789 54.840 0.034 0.000 0.821 354 L CB 2.390 44.398 42.059 -0.086 0.000 1.383 354 L HN 0.480 nan 8.230 nan 0.000 0.410 355 K N 1.000 121.401 120.400 0.003 0.000 2.139 355 K HA 0.679 4.966 4.320 -0.054 0.000 0.243 355 K C -0.293 176.299 176.600 -0.014 0.000 0.983 355 K CA -0.684 55.608 56.287 0.008 0.000 0.890 355 K CB 1.746 34.245 32.500 -0.003 0.000 1.090 355 K HN 0.662 nan 8.250 nan 0.000 0.445 356 A N 1.138 123.956 122.820 -0.004 0.000 2.531 356 A HA 0.132 4.420 4.320 -0.054 0.000 0.236 356 A C 0.387 177.956 177.584 -0.024 0.000 1.062 356 A CA 0.526 52.552 52.037 -0.018 0.000 0.760 356 A CB -0.249 18.746 19.000 -0.009 0.000 0.995 356 A HN 0.819 nan 8.150 nan 0.000 0.501 357 R N -0.814 119.670 120.500 -0.027 0.000 3.405 357 R HA -0.140 4.167 4.340 -0.054 0.000 0.458 357 R C 0.145 176.431 176.300 -0.023 0.000 0.589 357 R CA 1.446 57.540 56.100 -0.010 0.000 1.480 357 R CB -1.537 28.763 30.300 -0.000 0.000 2.107 357 R HN 0.914 nan 8.270 nan 0.000 0.379 358 Q N 1.821 121.590 119.800 -0.053 0.000 2.432 358 Q HA 0.182 4.490 4.340 -0.054 0.000 0.264 358 Q C -0.419 175.536 176.000 -0.075 0.000 1.035 358 Q CA 0.766 56.528 55.803 -0.068 0.000 0.908 358 Q CB 0.573 29.255 28.738 -0.094 0.000 1.280 358 Q HN 0.085 nan 8.270 nan 0.000 0.455 359 K N 2.243 122.603 120.400 -0.066 0.000 2.397 359 K HA 0.523 4.811 4.320 -0.054 0.000 0.253 359 K C -0.875 175.706 176.600 -0.033 0.000 0.932 359 K CA -0.435 55.814 56.287 -0.062 0.000 0.795 359 K CB 1.464 33.905 32.500 -0.098 0.000 1.159 359 K HN 0.442 nan 8.250 nan 0.000 0.424 360 I N 1.870 122.447 120.570 0.011 0.000 2.441 360 I HA 0.634 4.772 4.170 -0.054 0.000 0.295 360 I C -0.314 175.930 176.117 0.212 0.000 0.994 360 I CA -0.740 60.624 61.300 0.107 0.000 1.144 360 I CB 1.911 39.997 38.000 0.143 0.000 1.314 360 I HN 0.636 nan 8.210 nan 0.000 0.445 361 A N 4.823 127.719 122.820 0.126 0.000 2.566 361 A HA 0.824 5.112 4.320 -0.054 0.000 0.292 361 A C -1.240 176.218 177.584 -0.210 0.000 1.112 361 A CA -0.590 51.464 52.037 0.028 0.000 0.707 361 A CB 1.865 20.885 19.000 0.032 0.000 1.302 361 A HN 0.382 nan 8.150 nan 0.000 0.409 362 V N 1.647 121.362 119.914 -0.332 0.000 2.333 362 V HA 0.421 4.508 4.120 -0.054 0.000 0.274 362 V C 0.103 176.125 176.094 -0.119 0.000 1.028 362 V CA -0.337 61.767 62.300 -0.327 0.000 0.851 362 V CB 0.982 32.510 31.823 -0.491 0.000 1.000 362 V HN 0.773 nan 8.190 nan 0.000 0.456 363 K N 5.808 126.191 120.400 -0.029 0.000 2.389 363 K HA 0.465 4.753 4.320 -0.054 0.000 0.261 363 K C -0.302 176.338 176.600 0.067 0.000 1.014 363 K CA -0.779 55.512 56.287 0.007 0.000 0.920 363 K CB 0.767 33.274 32.500 0.012 0.000 1.149 363 K HN 0.494 nan 8.250 nan 0.000 0.444 364 M N 4.071 123.697 119.600 0.044 0.000 2.252 364 M HA -0.003 4.445 4.480 -0.054 0.000 0.348 364 M C 0.351 176.692 176.300 0.068 0.000 1.334 364 M CA -0.098 55.252 55.300 0.084 0.000 1.071 364 M CB 0.142 32.765 32.600 0.039 0.000 1.763 364 M HN 0.403 nan 8.290 nan 0.000 0.452 365 V N 2.044 121.999 119.914 0.067 0.000 2.637 365 V HA 0.151 4.239 4.120 -0.054 0.000 0.296 365 V C 0.517 176.652 176.094 0.068 0.000 1.046 365 V CA -0.620 61.707 62.300 0.046 0.000 1.066 365 V CB 0.284 32.110 31.823 0.005 0.000 0.968 365 V HN 0.846 nan 8.190 nan 0.000 0.483 366 H N 4.389 123.439 119.070 -0.033 0.000 3.082 366 H HA 0.545 5.068 4.556 -0.054 0.000 0.275 366 H C 0.007 175.313 175.328 -0.035 0.000 1.032 366 H CA 0.339 56.367 56.048 -0.034 0.000 1.477 366 H CB 0.501 30.244 29.762 -0.031 0.000 1.520 366 H HN 1.174 nan 8.280 nan 0.000 0.521 367 A N 4.429 127.139 122.820 -0.183 0.000 2.612 367 A HA 0.111 4.399 4.320 -0.054 0.000 0.293 367 A C -0.850 176.640 177.584 -0.158 0.000 1.075 367 A CA -0.872 51.041 52.037 -0.206 0.000 0.680 367 A CB 1.455 20.389 19.000 -0.110 0.000 1.279 367 A HN 0.720 nan 8.150 nan 0.000 0.411 368 D N 1.658 121.977 120.400 -0.135 0.000 2.688 368 D HA 0.371 4.979 4.640 -0.054 0.000 0.228 368 D C 0.094 176.363 176.300 -0.051 0.000 1.116 368 D CA 0.242 54.193 54.000 -0.082 0.000 1.023 368 D CB -0.777 39.979 40.800 -0.074 0.000 1.100 368 D HN 0.564 nan 8.370 nan 0.000 0.487 369 I N -2.383 118.156 120.570 -0.051 0.000 3.067 369 I HA 0.638 4.776 4.170 -0.054 0.000 0.312 369 I C -0.614 175.481 176.117 -0.036 0.000 1.073 369 I CA -0.917 60.361 61.300 -0.037 0.000 1.016 369 I CB 2.223 40.171 38.000 -0.087 0.000 1.227 369 I HN -0.226 nan 8.210 nan 0.000 0.456 370 S N 3.324 119.006 115.700 -0.030 0.000 2.482 370 S HA 0.710 5.148 4.470 -0.054 0.000 0.303 370 S C -0.389 174.195 174.600 -0.027 0.000 1.091 370 S CA -0.652 57.527 58.200 -0.036 0.000 1.057 370 S CB 1.560 64.730 63.200 -0.049 0.000 1.031 370 S HN 0.654 nan 8.310 nan 0.000 0.485 371 I N 0.499 121.055 120.570 -0.023 0.000 2.474 371 I HA 0.569 4.707 4.170 -0.054 0.000 0.294 371 I C -0.479 175.605 176.117 -0.055 0.000 1.005 371 I CA -0.752 60.541 61.300 -0.012 0.000 1.113 371 I CB 1.570 39.595 38.000 0.041 0.000 1.289 371 I HN 0.435 nan 8.210 nan 0.000 0.436 372 N N 6.717 125.362 118.700 -0.093 0.000 2.444 372 N HA 0.237 4.944 4.740 -0.054 0.000 0.271 372 N C -0.081 175.470 175.510 0.069 0.000 1.069 372 N CA -0.428 52.609 53.050 -0.021 0.000 0.965 372 N CB 1.304 39.764 38.487 -0.044 0.000 1.092 372 N HN 0.703 nan 8.380 nan 0.000 0.476 373 M N 1.618 121.233 119.600 0.026 0.000 2.637 373 M HA 0.131 4.578 4.480 -0.054 0.000 0.286 373 M C 0.294 176.622 176.300 0.046 0.000 1.246 373 M CA -0.221 55.077 55.300 -0.003 0.000 0.978 373 M CB -1.269 31.271 32.600 -0.101 0.000 1.417 373 M HN 0.240 nan 8.290 nan 0.000 0.487 374 S N 1.661 117.426 115.700 0.107 0.000 2.573 374 S HA 0.025 4.463 4.470 -0.054 0.000 0.277 374 S C 1.476 176.115 174.600 0.065 0.000 1.346 374 S CA -0.058 58.187 58.200 0.075 0.000 1.034 374 S CB 0.869 64.147 63.200 0.130 0.000 0.879 374 S HN 0.526 nan 8.310 nan 0.000 0.528 375 K N 1.728 122.077 120.400 -0.086 0.000 2.211 375 K HA -0.104 4.183 4.320 -0.054 0.000 0.203 375 K C 0.785 177.421 176.600 0.060 0.000 1.050 375 K CA 1.343 57.599 56.287 -0.050 0.000 0.945 375 K CB -0.224 32.181 32.500 -0.159 0.000 0.732 375 K HN 0.618 nan 8.250 nan 0.000 0.451 376 H N 0.794 120.002 119.070 0.231 0.000 2.525 376 H HA 0.047 4.570 4.556 -0.055 0.000 0.275 376 H C 1.758 177.271 175.328 0.310 0.000 0.984 376 H CA 1.601 57.783 56.048 0.223 0.000 1.264 376 H CB 0.454 30.294 29.762 0.129 0.000 1.432 376 H HN 0.546 nan 8.280 nan 0.000 0.549 377 T N -2.648 112.121 114.554 0.358 0.000 2.971 377 T HA 0.133 4.451 4.350 -0.054 0.000 0.252 377 T C 0.684 175.488 174.700 0.173 0.000 1.022 377 T CA -0.003 62.226 62.100 0.215 0.000 0.980 377 T CB 0.321 69.223 68.868 0.056 0.000 1.044 377 T HN -0.014 nan 8.240 nan 0.000 0.501 378 T N 2.815 117.520 114.554 0.252 0.000 2.949 378 T HA 0.666 4.984 4.350 -0.054 0.000 0.300 378 T C -1.470 173.446 174.700 0.358 0.000 0.988 378 T CA -0.720 61.452 62.100 0.120 0.000 0.993 378 T CB 1.006 69.948 68.868 0.124 0.000 0.984 378 T HN 0.442 nan 8.240 nan 0.000 0.442 379 F N 1.208 121.325 119.950 0.279 0.000 2.779 379 F HA 0.908 5.400 4.527 -0.057 0.000 0.316 379 F C -2.242 173.440 175.800 -0.195 0.000 1.164 379 F CA -1.881 56.164 58.000 0.075 0.000 0.924 379 F CB 1.315 40.351 39.000 0.059 0.000 1.348 379 F HN 0.406 nan 8.300 nan 0.000 0.467 380 F N 0.823 120.444 119.950 -0.549 0.000 2.651 380 F HA 0.797 5.292 4.527 -0.053 0.000 0.329 380 F C -0.702 174.589 175.800 -0.848 0.000 1.186 380 F CA -0.972 56.511 58.000 -0.861 0.000 1.046 380 F CB 1.647 39.706 39.000 -1.569 0.000 1.296 380 F HN 1.054 nan 8.300 nan 0.000 0.497 381 G N 2.253 110.405 108.800 -1.080 0.000 2.663 381 G HA2 0.945 4.872 3.960 -0.054 0.000 0.299 381 G HA3 0.945 4.872 3.960 -0.054 0.000 0.299 381 G C -2.268 171.917 174.900 -1.191 0.000 1.372 381 G CA -0.368 43.953 45.100 -1.297 0.000 0.781 381 G HN 1.402 nan 8.290 nan 0.000 0.491 382 A N -0.805 121.636 122.820 -0.633 0.000 2.594 382 A HA 0.706 4.993 4.320 -0.054 0.000 0.296 382 A C -1.679 175.997 177.584 0.152 0.000 1.056 382 A CA -0.485 51.437 52.037 -0.191 0.000 0.693 382 A CB 0.975 19.817 19.000 -0.264 0.000 1.278 382 A HN 0.884 nan 8.150 nan 0.000 0.408 383 I N 1.428 122.256 120.570 0.429 0.000 2.439 383 I HA 0.419 4.557 4.170 -0.054 0.000 0.285 383 I C 0.404 176.739 176.117 0.364 0.000 1.021 383 I CA -0.447 61.103 61.300 0.416 0.000 1.091 383 I CB 1.879 40.112 38.000 0.389 0.000 1.242 383 I HN 0.744 nan 8.210 nan 0.000 0.439 384 R N 5.994 126.657 120.500 0.273 0.000 2.309 384 R HA 0.244 4.552 4.340 -0.054 0.000 0.331 384 R C 0.476 176.711 176.300 -0.108 0.000 1.116 384 R CA -0.094 55.890 56.100 -0.194 0.000 0.970 384 R CB 0.434 30.536 30.300 -0.330 0.000 1.024 384 R HN 0.751 nan 8.270 nan 0.000 0.472 385 L N 3.053 124.212 121.223 -0.106 0.000 2.109 385 L HA 0.118 4.425 4.340 -0.054 0.000 0.207 385 L C 1.364 178.188 176.870 -0.077 0.000 1.086 385 L CA 1.368 56.181 54.840 -0.045 0.000 0.760 385 L CB -0.131 41.924 42.059 -0.007 0.000 0.910 385 L HN 0.923 nan 8.230 nan 0.000 0.437 386 G N -1.939 106.780 108.800 -0.136 0.000 2.392 386 G HA2 0.102 4.029 3.960 -0.054 0.000 0.260 386 G HA3 0.102 4.029 3.960 -0.054 0.000 0.260 386 G C -1.445 173.371 174.900 -0.139 0.000 1.226 386 G CA -0.754 44.276 45.100 -0.116 0.000 0.913 386 G HN -0.194 nan 8.290 nan 0.000 0.483 387 E N 0.352 120.501 120.200 -0.086 0.000 2.383 387 E HA 0.495 4.812 4.350 -0.054 0.000 0.264 387 E C 0.502 177.071 176.600 -0.051 0.000 1.050 387 E CA 0.210 56.570 56.400 -0.066 0.000 0.896 387 E CB 1.500 31.176 29.700 -0.040 0.000 0.982 387 E HN 0.785 nan 8.360 nan 0.000 0.424 388 A N 3.922 126.723 122.820 -0.031 0.000 2.327 388 A HA 0.467 4.755 4.320 -0.054 0.000 0.283 388 A C -1.795 175.788 177.584 -0.002 0.000 1.127 388 A CA -1.102 50.931 52.037 -0.006 0.000 0.810 388 A CB -0.327 18.683 19.000 0.016 0.000 1.066 388 A HN 0.360 nan 8.150 nan 0.000 0.492 389 P HA 0.000 nan 4.420 nan 0.000 0.216 389 P CA 0.000 63.103 63.100 0.004 0.000 0.800 389 P CB 0.000 31.705 31.700 0.009 0.000 0.726