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 2peh_1_A DATA FIRST_RESID 298 DATA SEQUENCE AMGKCPTKVV LLRNMVGAGE VDEDLEVETK EECEKYGKVG KCVIFEIPGA DATA SEQUENCE PDDEAVRIFL EFERVESAIK AVVDLNGRYF GGRVVKACFY NLDKFRVLDL DATA SEQUENCE AEQV 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 298 A HA 0.000 nan 4.320 nan 0.000 0.244 298 A C 0.000 177.592 177.584 0.013 0.000 1.274 298 A CA 0.000 52.043 52.037 0.010 0.000 0.836 298 A CB 0.000 19.010 19.000 0.017 0.000 0.831 299 M N 1.586 121.185 119.600 -0.001 0.000 2.108 299 M HA -0.151 4.311 4.480 -0.030 0.000 0.257 299 M C 1.790 178.120 176.300 0.051 0.000 1.071 299 M CA 2.870 58.161 55.300 -0.014 0.000 1.093 299 M CB -0.092 32.457 32.600 -0.086 0.000 1.345 299 M HN 0.887 nan 8.290 nan 0.000 0.403 300 G N 0.156 109.003 108.800 0.077 0.000 2.498 300 G HA2 -0.160 3.782 3.960 -0.030 0.000 0.219 300 G HA3 -0.160 3.782 3.960 -0.030 0.000 0.219 300 G C 1.401 176.426 174.900 0.207 0.000 1.119 300 G CA 0.484 45.664 45.100 0.132 0.000 0.766 300 G HN 0.394 nan 8.290 nan 0.000 0.552 301 K N -0.428 120.066 120.400 0.157 0.000 2.393 301 K HA 0.097 4.399 4.320 -0.030 0.000 0.193 301 K C 0.431 177.118 176.600 0.145 0.000 1.026 301 K CA -0.230 56.158 56.287 0.170 0.000 1.064 301 K CB 0.021 32.567 32.500 0.077 0.000 0.833 301 K HN 0.235 nan 8.250 nan 0.000 0.521 302 C N 4.222 123.565 119.300 0.071 0.000 2.200 302 C HA 0.367 4.809 4.460 -0.030 0.000 0.328 302 C C -2.452 172.265 174.990 -0.455 0.000 1.148 302 C CA -2.270 56.675 59.018 -0.120 0.000 1.624 302 C CB -0.449 27.249 27.740 -0.070 0.000 2.167 302 C HN 0.112 nan 8.230 nan 0.000 0.484 303 P HA 0.125 nan 4.420 nan 0.000 0.260 303 P C 0.012 176.856 177.300 -0.759 0.000 1.172 303 P CA 1.020 63.158 63.100 -1.603 0.000 0.760 303 P CB 0.515 31.674 31.700 -0.902 0.000 0.773 304 T N -0.484 113.720 114.554 -0.582 0.000 2.754 304 T HA 0.359 4.691 4.350 -0.030 0.000 0.296 304 T C 0.726 175.455 174.700 0.048 0.000 1.205 304 T CA -0.876 61.150 62.100 -0.124 0.000 1.009 304 T CB 1.373 70.250 68.868 0.015 0.000 1.368 304 T HN 0.096 nan 8.240 nan 0.000 0.509 305 K N -0.156 120.295 120.400 0.084 0.000 2.439 305 K HA 0.188 4.490 4.320 -0.030 0.000 0.197 305 K C 0.164 176.891 176.600 0.211 0.000 1.041 305 K CA 0.455 56.833 56.287 0.152 0.000 0.970 305 K CB -0.027 32.548 32.500 0.125 0.000 0.773 305 K HN 0.362 nan 8.250 nan 0.000 0.479 306 V N 2.274 122.288 119.914 0.166 0.000 2.370 306 V HA 0.151 4.253 4.120 -0.030 0.000 0.279 306 V C -0.105 176.108 176.094 0.198 0.000 1.029 306 V CA -0.732 61.610 62.300 0.071 0.000 0.870 306 V CB 1.578 33.335 31.823 -0.110 0.000 0.984 306 V HN -0.191 nan 8.190 nan 0.000 0.451 307 V N 6.272 126.271 119.914 0.142 0.000 2.427 307 V HA 0.431 4.533 4.120 -0.030 0.000 0.286 307 V C -0.243 175.805 176.094 -0.077 0.000 1.034 307 V CA -0.595 61.727 62.300 0.036 0.000 0.893 307 V CB 1.675 33.544 31.823 0.078 0.000 0.982 307 V HN 0.672 nan 8.190 nan 0.000 0.452 308 L N 6.920 128.054 121.223 -0.148 0.000 2.280 308 L HA 0.578 4.900 4.340 -0.030 0.000 0.287 308 L C -0.662 176.035 176.870 -0.289 0.000 1.023 308 L CA 0.151 54.784 54.840 -0.345 0.000 0.819 308 L CB 0.948 42.825 42.059 -0.304 0.000 1.212 308 L HN 0.518 nan 8.230 nan 0.000 0.420 309 L N 6.044 127.076 121.223 -0.318 0.000 2.282 309 L HA 0.617 4.939 4.340 -0.030 0.000 0.288 309 L C 0.125 176.853 176.870 -0.237 0.000 1.033 309 L CA -0.559 54.136 54.840 -0.242 0.000 0.807 309 L CB 1.258 43.184 42.059 -0.222 0.000 1.209 309 L HN 0.646 nan 8.230 nan 0.000 0.423 310 R N 1.655 122.055 120.500 -0.167 0.000 2.854 310 R HA 0.343 4.665 4.340 -0.030 0.000 0.271 310 R C 0.133 176.386 176.300 -0.079 0.000 0.994 310 R CA -0.946 55.082 56.100 -0.121 0.000 0.945 310 R CB 1.300 31.546 30.300 -0.091 0.000 1.194 310 R HN 0.635 nan 8.270 nan 0.000 0.476 311 N N 0.503 119.175 118.700 -0.047 0.000 2.800 311 N HA -0.176 4.546 4.740 -0.030 0.000 0.250 311 N C 0.523 176.046 175.510 0.023 0.000 1.078 311 N CA 0.900 53.947 53.050 -0.005 0.000 0.804 311 N CB -0.306 38.188 38.487 0.010 0.000 1.135 311 N HN 0.602 nan 8.380 nan 0.000 0.565 312 M N -0.948 118.636 119.600 -0.025 0.000 2.099 312 M HA 0.022 4.484 4.480 -0.030 0.000 0.262 312 M C 1.156 177.551 176.300 0.158 0.000 1.067 312 M CA 1.575 56.866 55.300 -0.015 0.000 1.124 312 M CB -0.642 31.795 32.600 -0.271 0.000 1.353 312 M HN 0.244 nan 8.290 nan 0.000 0.410 313 V N -3.822 116.140 119.914 0.079 0.000 3.159 313 V HA 0.909 5.011 4.120 -0.030 0.000 0.308 313 V C -0.047 176.070 176.094 0.038 0.000 1.190 313 V CA -0.964 61.391 62.300 0.092 0.000 1.037 313 V CB 0.943 32.824 31.823 0.097 0.000 1.060 313 V HN 0.263 nan 8.190 nan 0.000 0.437 314 G N 0.118 108.938 108.800 0.033 0.000 2.588 314 G HA2 0.631 4.573 3.960 -0.030 0.000 0.281 314 G HA3 0.631 4.573 3.960 -0.030 0.000 0.281 314 G C 0.198 175.097 174.900 -0.002 0.000 1.236 314 G CA -0.356 44.752 45.100 0.013 0.000 0.969 314 G HN 1.773 nan 8.290 nan 0.000 0.504 315 A N -1.219 121.594 122.820 -0.012 0.000 2.488 315 A HA 0.524 4.826 4.320 -0.030 0.000 0.249 315 A C 1.526 179.098 177.584 -0.020 0.000 1.083 315 A CA 1.055 53.077 52.037 -0.026 0.000 0.768 315 A CB -0.390 18.592 19.000 -0.030 0.000 1.017 315 A HN 2.546 nan 8.150 nan 0.000 0.496 316 G N 1.629 110.414 108.800 -0.026 0.000 2.148 316 G HA2 -0.219 3.723 3.960 -0.030 0.000 0.254 316 G HA3 -0.219 3.723 3.960 -0.030 0.000 0.254 316 G C 0.184 175.081 174.900 -0.005 0.000 0.981 316 G CA 0.611 45.700 45.100 -0.017 0.000 0.670 316 G HN 0.839 nan 8.290 nan 0.000 0.528 317 E N -0.386 119.814 120.200 0.001 0.000 2.569 317 E HA 0.266 4.597 4.350 -0.030 0.000 0.205 317 E C 0.692 177.308 176.600 0.026 0.000 1.006 317 E CA 0.118 56.527 56.400 0.016 0.000 0.985 317 E CB 1.296 31.011 29.700 0.024 0.000 1.060 317 E HN 0.609 nan 8.360 nan 0.000 0.460 318 V N 2.329 122.254 119.914 0.017 0.000 2.313 318 V HA 0.049 4.151 4.120 -0.030 0.000 0.252 318 V C 0.122 176.234 176.094 0.030 0.000 1.112 318 V CA -0.638 61.677 62.300 0.026 0.000 0.984 318 V CB -0.187 31.645 31.823 0.015 0.000 1.157 318 V HN 0.147 nan 8.190 nan 0.000 0.493 319 D N 3.976 124.401 120.400 0.042 0.000 2.384 319 D HA 0.173 4.795 4.640 -0.030 0.000 0.244 319 D C 0.999 177.322 176.300 0.039 0.000 1.251 319 D CA 0.305 54.328 54.000 0.038 0.000 0.961 319 D CB 1.365 42.192 40.800 0.045 0.000 1.116 319 D HN 0.532 nan 8.370 nan 0.000 0.484 320 E N 0.080 120.299 120.200 0.032 0.000 2.338 320 E HA -0.134 4.198 4.350 -0.030 0.000 0.197 320 E C 1.081 177.703 176.600 0.036 0.000 1.007 320 E CA 1.179 57.597 56.400 0.030 0.000 0.849 320 E CB -0.522 29.191 29.700 0.022 0.000 0.774 320 E HN 0.495 nan 8.360 nan 0.000 0.506 321 D N -0.973 119.456 120.400 0.047 0.000 2.379 321 D HA 0.062 4.684 4.640 -0.030 0.000 0.208 321 D C 1.751 178.101 176.300 0.084 0.000 1.065 321 D CA -0.084 53.951 54.000 0.057 0.000 0.848 321 D CB 0.511 41.344 40.800 0.055 0.000 0.949 321 D HN 0.315 nan 8.370 nan 0.000 0.509 322 L N 1.762 123.038 121.223 0.090 0.000 2.017 322 L HA -0.137 4.185 4.340 -0.030 0.000 0.208 322 L C 2.118 179.017 176.870 0.050 0.000 1.073 322 L CA 1.894 56.798 54.840 0.107 0.000 0.745 322 L CB -0.392 41.714 42.059 0.079 0.000 0.894 322 L HN -0.074 nan 8.230 nan 0.000 0.432 323 E N -1.229 118.991 120.200 0.033 0.000 2.072 323 E HA -0.173 4.159 4.350 -0.030 0.000 0.191 323 E C 2.081 178.690 176.600 0.016 0.000 0.985 323 E CA 1.499 57.908 56.400 0.014 0.000 0.801 323 E CB 0.012 29.725 29.700 0.021 0.000 0.750 323 E HN 0.384 nan 8.360 nan 0.000 0.452 324 V N 1.100 121.032 119.914 0.031 0.000 2.307 324 V HA -0.223 3.879 4.120 -0.030 0.000 0.245 324 V C 2.156 178.277 176.094 0.046 0.000 1.045 324 V CA 1.972 64.291 62.300 0.031 0.000 1.024 324 V CB -0.491 31.350 31.823 0.031 0.000 0.651 324 V HN 0.292 nan 8.190 nan 0.000 0.449 325 E N -0.082 120.165 120.200 0.079 0.000 2.070 325 E HA -0.238 4.094 4.350 -0.030 0.000 0.197 325 E C 2.273 178.938 176.600 0.109 0.000 1.004 325 E CA 2.097 58.576 56.400 0.131 0.000 0.805 325 E CB -0.207 29.642 29.700 0.248 0.000 0.744 325 E HN 0.647 nan 8.360 nan 0.000 0.451 326 T N 0.754 115.328 114.554 0.033 0.000 2.668 326 T HA -0.138 4.194 4.350 -0.030 0.000 0.262 326 T C 1.761 176.459 174.700 -0.003 0.000 1.045 326 T CA 1.139 63.215 62.100 -0.040 0.000 1.152 326 T CB -0.136 68.658 68.868 -0.123 0.000 0.864 326 T HN 0.090 nan 8.240 nan 0.000 0.419 327 K N 0.911 121.306 120.400 -0.009 0.000 2.009 327 K HA -0.118 4.184 4.320 -0.030 0.000 0.210 327 K C 2.482 179.081 176.600 -0.002 0.000 1.049 327 K CA 1.521 57.795 56.287 -0.022 0.000 0.929 327 K CB -0.161 32.324 32.500 -0.025 0.000 0.714 327 K HN 0.413 nan 8.250 nan 0.000 0.440 328 E N 0.257 120.464 120.200 0.012 0.000 2.204 328 E HA -0.195 4.137 4.350 -0.030 0.000 0.194 328 E C 1.870 178.476 176.600 0.011 0.000 0.989 328 E CA 0.832 57.239 56.400 0.012 0.000 0.824 328 E CB 0.146 29.855 29.700 0.016 0.000 0.756 328 E HN 0.205 nan 8.360 nan 0.000 0.477 329 E N 0.114 120.332 120.200 0.030 0.000 2.072 329 E HA -0.129 4.203 4.350 -0.030 0.000 0.190 329 E C 1.682 178.278 176.600 -0.007 0.000 0.982 329 E CA 1.104 57.515 56.400 0.019 0.000 0.803 329 E CB -0.263 29.485 29.700 0.081 0.000 0.755 329 E HN 0.192 nan 8.360 nan 0.000 0.453 330 C N 1.657 121.017 119.300 0.101 0.000 2.448 330 C HA 0.034 4.476 4.460 -0.030 0.000 0.280 330 C C 1.980 177.124 174.990 0.258 0.000 1.398 330 C CA 0.401 59.598 59.018 0.299 0.000 1.774 330 C CB -0.822 27.092 27.740 0.291 0.000 1.888 330 C HN 0.450 nan 8.230 nan 0.000 0.519 331 E N 1.549 121.797 120.200 0.080 0.000 2.333 331 E HA -0.196 4.136 4.350 -0.030 0.000 0.198 331 E C 2.129 178.742 176.600 0.022 0.000 1.007 331 E CA 0.770 57.212 56.400 0.069 0.000 0.845 331 E CB -0.350 29.361 29.700 0.019 0.000 0.766 331 E HN 0.793 nan 8.360 nan 0.000 0.507 332 K N 0.275 120.601 120.400 -0.123 0.000 2.362 332 K HA -0.127 4.175 4.320 -0.030 0.000 0.200 332 K C 1.234 177.673 176.600 -0.268 0.000 1.046 332 K CA 0.969 57.114 56.287 -0.236 0.000 0.952 332 K CB -0.179 32.105 32.500 -0.360 0.000 0.753 332 K HN 0.103 nan 8.250 nan 0.000 0.466 333 Y N 0.958 121.330 120.300 0.120 0.000 2.448 333 Y HA 0.268 4.803 4.550 -0.025 0.000 0.289 333 Y C 1.356 177.302 175.900 0.077 0.000 1.114 333 Y CA 0.419 58.555 58.100 0.060 0.000 1.235 333 Y CB 0.561 39.008 38.460 -0.022 0.000 1.045 333 Y HN 0.335 nan 8.280 nan 0.000 0.554 334 G N -1.119 107.875 108.800 0.322 0.000 2.337 334 G HA2 0.360 4.302 3.960 -0.030 0.000 0.298 334 G HA3 0.360 4.302 3.960 -0.030 0.000 0.298 334 G C -1.347 173.754 174.900 0.335 0.000 1.335 334 G CA -0.683 44.579 45.100 0.271 0.000 0.875 334 G HN 0.070 nan 8.290 nan 0.000 0.579 335 K N -0.427 120.111 120.400 0.230 0.000 2.416 335 K HA 0.625 4.927 4.320 -0.030 0.000 0.283 335 K C 0.277 176.934 176.600 0.094 0.000 1.037 335 K CA 0.077 56.445 56.287 0.136 0.000 0.995 335 K CB 0.911 33.466 32.500 0.093 0.000 0.938 335 K HN 1.484 nan 8.250 nan 0.000 0.475 336 V N 2.999 122.872 119.914 -0.069 0.000 2.407 336 V HA 0.443 4.545 4.120 -0.030 0.000 0.278 336 V C 1.661 177.681 176.094 -0.122 0.000 1.037 336 V CA 0.242 62.377 62.300 -0.274 0.000 0.900 336 V CB 1.345 32.958 31.823 -0.350 0.000 0.983 336 V HN 1.021 nan 8.190 nan 0.000 0.459 337 G N 4.004 112.745 108.800 -0.099 0.000 2.545 337 G HA2 0.120 4.062 3.960 -0.030 0.000 0.212 337 G HA3 0.120 4.062 3.960 -0.030 0.000 0.212 337 G C 0.438 175.336 174.900 -0.003 0.000 1.144 337 G CA 0.221 45.310 45.100 -0.018 0.000 0.813 337 G HN 0.552 nan 8.290 nan 0.000 0.531 338 K N -1.451 118.939 120.400 -0.016 0.000 2.578 338 K HA 0.447 4.749 4.320 -0.030 0.000 0.269 338 K C -2.335 174.296 176.600 0.052 0.000 0.941 338 K CA -0.764 55.554 56.287 0.053 0.000 0.847 338 K CB 1.890 34.483 32.500 0.155 0.000 1.397 338 K HN -0.020 nan 8.250 nan 0.000 0.422 339 C N 3.730 123.081 119.300 0.085 0.000 2.446 339 C HA 0.716 5.158 4.460 -0.030 0.000 0.329 339 C C -1.406 173.678 174.990 0.156 0.000 1.166 339 C CA -0.268 58.808 59.018 0.098 0.000 1.341 339 C CB 0.649 28.405 27.740 0.026 0.000 1.970 339 C HN 0.472 nan 8.230 nan 0.000 0.452 340 V N 7.445 127.517 119.914 0.264 0.000 2.540 340 V HA 0.555 4.657 4.120 -0.030 0.000 0.302 340 V C -0.256 176.030 176.094 0.320 0.000 1.035 340 V CA -0.372 62.077 62.300 0.248 0.000 0.873 340 V CB 1.730 33.674 31.823 0.201 0.000 0.992 340 V HN 0.757 nan 8.190 nan 0.000 0.428 341 I N 5.088 125.793 120.570 0.225 0.000 2.362 341 I HA 0.517 4.669 4.170 -0.030 0.000 0.289 341 I C -1.107 175.183 176.117 0.288 0.000 0.994 341 I CA -0.350 61.079 61.300 0.216 0.000 1.158 341 I CB 1.571 39.633 38.000 0.103 0.000 1.315 341 I HN 0.556 nan 8.210 nan 0.000 0.451 342 F N 6.284 126.326 119.950 0.153 0.000 2.547 342 F HA 0.411 4.919 4.527 -0.032 0.000 0.316 342 F C -0.392 175.461 175.800 0.089 0.000 1.121 342 F CA -0.664 57.405 58.000 0.114 0.000 0.911 342 F CB 1.715 40.799 39.000 0.140 0.000 1.179 342 F HN 0.445 nan 8.300 nan 0.000 0.443 343 E N 6.891 126.718 120.200 -0.622 0.000 2.134 343 E HA 0.390 4.722 4.350 -0.030 0.000 0.278 343 E C -0.905 175.180 176.600 -0.859 0.000 0.959 343 E CA -0.605 55.478 56.400 -0.528 0.000 0.783 343 E CB 0.903 30.435 29.700 -0.279 0.000 1.095 343 E HN 0.690 nan 8.360 nan 0.000 0.399 344 I N 7.034 127.312 120.570 -0.487 0.000 2.421 344 I HA 0.125 4.277 4.170 -0.030 0.000 0.291 344 I C -1.963 174.055 176.117 -0.166 0.000 1.089 344 I CA -1.979 59.150 61.300 -0.285 0.000 1.354 344 I CB 0.468 38.459 38.000 -0.014 0.000 1.413 344 I HN 0.387 nan 8.210 nan 0.000 0.513 345 P HA -0.014 nan 4.420 nan 0.000 0.260 345 P C 0.920 178.206 177.300 -0.024 0.000 1.185 345 P CA 0.745 63.807 63.100 -0.062 0.000 0.763 345 P CB 0.475 32.166 31.700 -0.015 0.000 0.776 346 G N 2.276 111.061 108.800 -0.026 0.000 2.205 346 G HA2 -0.234 3.708 3.960 -0.030 0.000 0.261 346 G HA3 -0.234 3.708 3.960 -0.030 0.000 0.261 346 G C 0.539 175.435 174.900 -0.006 0.000 0.980 346 G CA 0.051 45.145 45.100 -0.010 0.000 0.632 346 G HN 0.858 nan 8.290 nan 0.000 0.533 347 A N 1.234 124.047 122.820 -0.011 0.000 2.448 347 A HA 0.603 4.905 4.320 -0.030 0.000 0.239 347 A C -0.684 176.897 177.584 -0.006 0.000 1.080 347 A CA 0.004 52.040 52.037 -0.002 0.000 0.779 347 A CB -0.015 18.983 19.000 -0.002 0.000 1.026 347 A HN 0.374 nan 8.150 nan 0.000 0.499 348 P HA 0.040 nan 4.420 nan 0.000 0.269 348 P C -0.042 177.255 177.300 -0.004 0.000 1.215 348 P CA 0.142 63.242 63.100 0.001 0.000 0.780 348 P CB 0.474 32.177 31.700 0.006 0.000 0.898 349 D N 0.469 120.868 120.400 -0.002 0.000 2.178 349 D HA -0.186 4.436 4.640 -0.030 0.000 0.201 349 D C 1.063 177.363 176.300 -0.000 0.000 0.980 349 D CA 1.250 55.248 54.000 -0.003 0.000 0.842 349 D CB -0.083 40.718 40.800 0.002 0.000 0.948 349 D HN 0.414 nan 8.370 nan 0.000 0.472 350 D N -0.770 119.632 120.400 0.003 0.000 2.328 350 D HA -0.021 4.601 4.640 -0.030 0.000 0.226 350 D C 0.961 177.258 176.300 -0.004 0.000 1.066 350 D CA 0.320 54.323 54.000 0.004 0.000 0.861 350 D CB 0.190 40.995 40.800 0.009 0.000 0.912 350 D HN 0.332 nan 8.370 nan 0.000 0.521 351 E N -1.076 119.120 120.200 -0.007 0.000 2.653 351 E HA 0.282 4.614 4.350 -0.030 0.000 0.218 351 E C 1.640 178.232 176.600 -0.014 0.000 0.911 351 E CA 0.305 56.700 56.400 -0.008 0.000 1.355 351 E CB 0.707 30.411 29.700 0.006 0.000 1.314 351 E HN 0.175 nan 8.360 nan 0.000 0.686 352 A N 0.708 123.513 122.820 -0.025 0.000 1.855 352 A HA -0.026 4.276 4.320 -0.030 0.000 0.215 352 A C 1.127 178.669 177.584 -0.071 0.000 1.191 352 A CA 0.755 52.763 52.037 -0.048 0.000 0.613 352 A CB -0.231 18.736 19.000 -0.055 0.000 0.829 352 A HN 0.048 nan 8.150 nan 0.000 0.442 353 V N 1.597 121.474 119.914 -0.061 0.000 2.427 353 V HA 0.241 4.343 4.120 -0.030 0.000 0.268 353 V C 0.224 176.276 176.094 -0.071 0.000 1.046 353 V CA -0.025 62.236 62.300 -0.065 0.000 0.970 353 V CB 0.302 32.095 31.823 -0.049 0.000 1.001 353 V HN 0.406 nan 8.190 nan 0.000 0.476 354 R N 5.325 125.795 120.500 -0.051 0.000 2.387 354 R HA 0.643 4.965 4.340 -0.030 0.000 0.314 354 R C -1.002 175.180 176.300 -0.196 0.000 0.958 354 R CA -0.584 55.417 56.100 -0.166 0.000 0.846 354 R CB 2.012 32.241 30.300 -0.118 0.000 1.147 354 R HN 0.610 nan 8.270 nan 0.000 0.447 355 I N 4.124 124.488 120.570 -0.344 0.000 2.355 355 I HA 0.317 4.469 4.170 -0.030 0.000 0.288 355 I C -0.728 175.163 176.117 -0.377 0.000 0.999 355 I CA -0.573 60.598 61.300 -0.214 0.000 1.163 355 I CB 0.987 38.886 38.000 -0.167 0.000 1.316 355 I HN 0.364 nan 8.210 nan 0.000 0.454 356 F N 6.677 126.607 119.950 -0.032 0.000 2.427 356 F HA 0.534 5.047 4.527 -0.023 0.000 0.346 356 F C -0.255 175.466 175.800 -0.131 0.000 1.120 356 F CA -0.686 57.254 58.000 -0.101 0.000 1.033 356 F CB 1.361 40.359 39.000 -0.003 0.000 1.126 356 F HN 0.189 nan 8.300 nan 0.000 0.462 357 L N 3.089 124.276 121.223 -0.060 0.000 2.319 357 L HA 0.372 4.694 4.340 -0.030 0.000 0.281 357 L C -0.231 176.509 176.870 -0.217 0.000 1.005 357 L CA -0.426 54.314 54.840 -0.167 0.000 0.828 357 L CB 1.711 43.627 42.059 -0.239 0.000 1.227 357 L HN 0.573 nan 8.230 nan 0.000 0.415 358 E N 3.468 123.519 120.200 -0.248 0.000 2.089 358 E HA 0.320 4.652 4.350 -0.030 0.000 0.284 358 E C -1.012 175.514 176.600 -0.124 0.000 1.023 358 E CA -0.557 55.751 56.400 -0.154 0.000 0.819 358 E CB 0.635 30.285 29.700 -0.084 0.000 1.076 358 E HN 0.323 nan 8.360 nan 0.000 0.396 359 F N 2.311 122.264 119.950 0.005 0.000 2.380 359 F HA 0.129 4.638 4.527 -0.031 0.000 0.325 359 F C 1.728 177.550 175.800 0.037 0.000 1.136 359 F CA -0.161 57.860 58.000 0.034 0.000 1.171 359 F CB 0.869 39.898 39.000 0.048 0.000 1.230 359 F HN 0.574 nan 8.300 nan 0.000 0.554 360 E N 0.520 120.859 120.200 0.231 0.000 2.072 360 E HA -0.079 4.253 4.350 -0.030 0.000 0.191 360 E C 0.968 177.651 176.600 0.139 0.000 0.985 360 E CA 0.814 57.303 56.400 0.148 0.000 0.801 360 E CB 0.050 29.819 29.700 0.115 0.000 0.750 360 E HN 0.550 nan 8.360 nan 0.000 0.452 361 R N 0.974 121.571 120.500 0.161 0.000 2.514 361 R HA 0.301 4.623 4.340 -0.030 0.000 0.301 361 R C 0.696 177.037 176.300 0.068 0.000 0.962 361 R CA -0.090 56.065 56.100 0.092 0.000 0.882 361 R CB 0.629 30.968 30.300 0.064 0.000 1.143 361 R HN 0.041 nan 8.270 nan 0.000 0.452 362 V N 1.004 120.937 119.914 0.031 0.000 2.469 362 V HA -0.225 3.877 4.120 -0.030 0.000 0.251 362 V C 1.847 177.914 176.094 -0.045 0.000 1.064 362 V CA 2.807 65.102 62.300 -0.009 0.000 1.066 362 V CB -0.217 31.581 31.823 -0.040 0.000 0.667 362 V HN 0.998 nan 8.190 nan 0.000 0.461 363 E N 0.334 120.512 120.200 -0.037 0.000 2.085 363 E HA -0.155 4.177 4.350 -0.030 0.000 0.194 363 E C 2.404 178.948 176.600 -0.094 0.000 0.994 363 E CA 1.759 58.131 56.400 -0.047 0.000 0.801 363 E CB -0.402 29.286 29.700 -0.021 0.000 0.743 363 E HN 0.648 nan 8.360 nan 0.000 0.453 364 S N 0.402 116.023 115.700 -0.133 0.000 2.368 364 S HA -0.129 4.323 4.470 -0.030 0.000 0.224 364 S C 2.113 176.271 174.600 -0.737 0.000 1.029 364 S CA 0.879 58.905 58.200 -0.291 0.000 0.988 364 S CB -0.373 62.736 63.200 -0.152 0.000 0.838 364 S HN 0.418 nan 8.310 nan 0.000 0.462 365 A N 1.564 123.943 122.820 -0.734 0.000 1.908 365 A HA -0.096 4.206 4.320 -0.030 0.000 0.218 365 A C 2.078 179.540 177.584 -0.202 0.000 1.181 365 A CA 1.372 53.057 52.037 -0.587 0.000 0.627 365 A CB -0.778 18.206 19.000 -0.026 0.000 0.818 365 A HN 0.485 nan 8.150 nan 0.000 0.445 366 I N -0.634 119.925 120.570 -0.018 0.000 2.252 366 I HA -0.258 3.894 4.170 -0.030 0.000 0.245 366 I C 2.476 178.529 176.117 -0.108 0.000 1.102 366 I CA 1.457 62.817 61.300 0.100 0.000 1.385 366 I CB -0.226 37.814 38.000 0.068 0.000 1.064 366 I HN 0.271 nan 8.210 nan 0.000 0.414 367 K N 0.828 121.111 120.400 -0.197 0.000 2.057 367 K HA -0.165 4.137 4.320 -0.030 0.000 0.207 367 K C 2.304 178.577 176.600 -0.545 0.000 1.049 367 K CA 1.536 57.687 56.287 -0.227 0.000 0.931 367 K CB -0.294 32.161 32.500 -0.075 0.000 0.714 367 K HN 0.320 nan 8.250 nan 0.000 0.440 368 A N 1.140 123.463 122.820 -0.827 0.000 1.865 368 A HA -0.152 4.150 4.320 -0.030 0.000 0.217 368 A C 2.405 179.587 177.584 -0.670 0.000 1.191 368 A CA 1.685 53.030 52.037 -1.153 0.000 0.623 368 A CB -0.806 17.768 19.000 -0.711 0.000 0.826 368 A HN 0.080 nan 8.150 nan 0.000 0.444 369 V N -0.251 119.358 119.914 -0.507 0.000 2.343 369 V HA -0.239 3.862 4.120 -0.030 0.000 0.247 369 V C 2.596 178.501 176.094 -0.316 0.000 1.051 369 V CA 1.991 64.012 62.300 -0.465 0.000 1.036 369 V CB -0.837 30.535 31.823 -0.750 0.000 0.654 369 V HN 0.383 nan 8.190 nan 0.000 0.451 370 V N 0.370 120.132 119.914 -0.253 0.000 2.287 370 V HA -0.302 3.800 4.120 -0.030 0.000 0.248 370 V C 2.263 178.271 176.094 -0.143 0.000 1.053 370 V CA 2.544 64.751 62.300 -0.154 0.000 1.027 370 V CB -0.653 31.109 31.823 -0.102 0.000 0.646 370 V HN 0.604 nan 8.190 nan 0.000 0.447 371 D N -0.500 119.786 120.400 -0.190 0.000 2.183 371 D HA -0.031 4.591 4.640 -0.030 0.000 0.205 371 D C 1.948 178.206 176.300 -0.070 0.000 0.962 371 D CA 0.911 54.859 54.000 -0.086 0.000 0.849 371 D CB -0.016 40.801 40.800 0.028 0.000 0.978 371 D HN 0.366 nan 8.370 nan 0.000 0.488 372 L N -0.231 120.900 121.223 -0.153 0.000 2.341 372 L HA 0.076 4.397 4.340 -0.030 0.000 0.214 372 L C 0.704 177.513 176.870 -0.101 0.000 1.115 372 L CA -0.078 54.709 54.840 -0.090 0.000 0.820 372 L CB -0.399 41.587 42.059 -0.122 0.000 0.944 372 L HN -0.045 nan 8.230 nan 0.000 0.452 373 N N 0.692 119.310 118.700 -0.136 0.000 2.452 373 N HA 0.227 4.949 4.740 -0.030 0.000 0.266 373 N C 0.927 176.377 175.510 -0.099 0.000 1.209 373 N CA 1.153 54.130 53.050 -0.122 0.000 0.929 373 N CB 0.741 39.146 38.487 -0.136 0.000 1.063 373 N HN 0.285 nan 8.380 nan 0.000 0.472 374 G N 2.377 111.118 108.800 -0.098 0.000 2.176 374 G HA2 -0.293 3.649 3.960 -0.030 0.000 0.253 374 G HA3 -0.293 3.649 3.960 -0.030 0.000 0.253 374 G C 0.354 175.152 174.900 -0.170 0.000 0.979 374 G CA 0.115 45.139 45.100 -0.125 0.000 0.641 374 G HN 0.731 nan 8.290 nan 0.000 0.530 375 R N -0.227 120.212 120.500 -0.103 0.000 2.539 375 R HA 0.495 4.817 4.340 -0.030 0.000 0.275 375 R C -0.156 176.136 176.300 -0.015 0.000 1.077 375 R CA -0.569 55.493 56.100 -0.064 0.000 1.097 375 R CB 0.169 30.485 30.300 0.026 0.000 1.018 375 R HN 0.110 nan 8.270 nan 0.000 0.483 376 Y N 2.749 123.092 120.300 0.071 0.000 2.346 376 Y HA 0.168 4.712 4.550 -0.009 0.000 0.330 376 Y C -0.254 175.746 175.900 0.165 0.000 1.178 376 Y CA 0.157 58.308 58.100 0.085 0.000 1.331 376 Y CB 0.633 39.118 38.460 0.041 0.000 1.253 376 Y HN 0.428 nan 8.280 nan 0.000 0.529 377 F N 1.560 121.628 119.950 0.197 0.000 2.745 377 F HA 0.515 5.022 4.527 -0.034 0.000 0.343 377 F C 0.444 176.283 175.800 0.065 0.000 1.196 377 F CA -0.704 57.356 58.000 0.099 0.000 1.021 377 F CB 1.274 40.312 39.000 0.064 0.000 1.297 377 F HN 0.639 nan 8.300 nan 0.000 0.486 378 G N 3.534 112.088 108.800 -0.410 0.000 2.305 378 G HA2 0.084 4.026 3.960 -0.030 0.000 0.287 378 G HA3 0.084 4.026 3.960 -0.030 0.000 0.287 378 G C 1.100 175.921 174.900 -0.133 0.000 1.036 378 G CA 0.695 45.590 45.100 -0.343 0.000 0.887 378 G HN 2.256 nan 8.290 nan 0.000 0.505 379 G N -1.821 106.903 108.800 -0.127 0.000 2.176 379 G HA2 -0.258 3.684 3.960 -0.030 0.000 0.253 379 G HA3 -0.258 3.684 3.960 -0.030 0.000 0.253 379 G C 0.418 175.343 174.900 0.041 0.000 0.979 379 G CA 0.941 45.962 45.100 -0.132 0.000 0.641 379 G HN 1.023 nan 8.290 nan 0.000 0.530 380 R N -0.387 120.219 120.500 0.176 0.000 2.664 380 R HA 0.576 4.898 4.340 -0.030 0.000 0.286 380 R C -0.248 176.235 176.300 0.305 0.000 0.967 380 R CA -0.786 55.446 56.100 0.220 0.000 0.933 380 R CB 2.260 32.663 30.300 0.171 0.000 1.146 380 R HN 0.052 nan 8.270 nan 0.000 0.468 381 V N 3.887 123.918 119.914 0.195 0.000 2.389 381 V HA 0.091 4.193 4.120 -0.030 0.000 0.264 381 V C 0.343 176.458 176.094 0.035 0.000 1.049 381 V CA -0.468 61.866 62.300 0.058 0.000 0.932 381 V CB 1.104 32.908 31.823 -0.032 0.000 1.011 381 V HN 0.455 nan 8.190 nan 0.000 0.475 382 V N 6.127 126.057 119.914 0.027 0.000 2.637 382 V HA 0.181 4.282 4.120 -0.030 0.000 0.296 382 V C 0.465 176.528 176.094 -0.052 0.000 1.046 382 V CA -0.435 61.859 62.300 -0.009 0.000 1.066 382 V CB 0.850 32.668 31.823 -0.010 0.000 0.968 382 V HN 0.791 nan 8.190 nan 0.000 0.483 383 K N 3.631 123.991 120.400 -0.065 0.000 2.240 383 K HA 0.733 5.035 4.320 -0.030 0.000 0.271 383 K C -0.389 176.142 176.600 -0.116 0.000 1.018 383 K CA -0.201 56.038 56.287 -0.080 0.000 0.874 383 K CB 1.713 34.176 32.500 -0.063 0.000 1.098 383 K HN 0.820 nan 8.250 nan 0.000 0.458 384 A N 2.369 125.104 122.820 -0.141 0.000 2.355 384 A HA 0.752 5.054 4.320 -0.030 0.000 0.317 384 A C -0.535 176.902 177.584 -0.244 0.000 1.094 384 A CA -0.656 51.262 52.037 -0.198 0.000 0.764 384 A CB 0.531 19.399 19.000 -0.221 0.000 1.230 384 A HN 0.991 nan 8.150 nan 0.000 0.448 385 C N -0.554 118.576 119.300 -0.284 0.000 3.293 385 C HA 0.896 5.338 4.460 -0.030 0.000 0.362 385 C C -1.040 173.734 174.990 -0.360 0.000 1.539 385 C CA -1.191 57.631 59.018 -0.325 0.000 1.201 385 C CB -0.061 27.619 27.740 -0.100 0.000 1.770 385 C HN 0.695 nan 8.230 nan 0.000 0.440 386 F N 0.405 120.371 119.950 0.026 0.000 2.408 386 F HA 0.707 5.220 4.527 -0.024 0.000 0.325 386 F C -0.109 175.786 175.800 0.159 0.000 1.082 386 F CA -0.294 57.743 58.000 0.062 0.000 1.032 386 F CB 0.795 39.808 39.000 0.021 0.000 1.259 386 F HN 0.766 nan 8.300 nan 0.000 0.503 387 Y N 0.853 121.305 120.300 0.252 0.000 2.524 387 Y HA 0.249 4.778 4.550 -0.035 0.000 0.347 387 Y C -0.196 175.808 175.900 0.173 0.000 1.005 387 Y CA -1.347 56.883 58.100 0.216 0.000 1.025 387 Y CB 1.332 39.976 38.460 0.308 0.000 1.275 387 Y HN 0.587 nan 8.280 nan 0.000 0.460 388 N N 4.681 123.303 118.700 -0.131 0.000 2.411 388 N HA -0.083 4.639 4.740 -0.030 0.000 0.261 388 N C 0.794 176.413 175.510 0.180 0.000 1.248 388 N CA 0.259 53.293 53.050 -0.027 0.000 0.885 388 N CB 0.960 39.353 38.487 -0.156 0.000 1.062 388 N HN 0.952 nan 8.380 nan 0.000 0.471 389 L N 4.804 126.120 121.223 0.155 0.000 2.012 389 L HA -0.148 4.174 4.340 -0.030 0.000 0.210 389 L C 1.545 178.542 176.870 0.212 0.000 1.073 389 L CA 1.865 56.828 54.840 0.205 0.000 0.748 389 L CB -0.376 41.761 42.059 0.129 0.000 0.891 389 L HN 0.578 nan 8.230 nan 0.000 0.431 390 D N -0.496 119.976 120.400 0.120 0.000 2.144 390 D HA -0.157 4.465 4.640 -0.030 0.000 0.200 390 D C 2.150 178.496 176.300 0.077 0.000 0.978 390 D CA 1.118 55.166 54.000 0.079 0.000 0.833 390 D CB -0.000 40.822 40.800 0.037 0.000 0.961 390 D HN 0.423 nan 8.370 nan 0.000 0.470 391 K N -0.112 120.351 120.400 0.105 0.000 2.057 391 K HA -0.103 4.199 4.320 -0.030 0.000 0.206 391 K C 2.048 178.749 176.600 0.170 0.000 1.050 391 K CA 0.512 56.872 56.287 0.122 0.000 0.935 391 K CB -0.229 32.342 32.500 0.118 0.000 0.715 391 K HN 0.076 nan 8.250 nan 0.000 0.439 392 F N 2.362 122.390 119.950 0.131 0.000 2.102 392 F HA -0.165 4.345 4.527 -0.028 0.000 0.298 392 F C 2.034 177.777 175.800 -0.095 0.000 1.105 392 F CA 1.460 59.438 58.000 -0.037 0.000 1.239 392 F CB -0.018 39.003 39.000 0.034 0.000 0.991 392 F HN -0.155 nan 8.300 nan 0.000 0.474 393 R N -0.130 120.344 120.500 -0.044 0.000 2.193 393 R HA -0.081 4.241 4.340 -0.030 0.000 0.229 393 R C 1.743 177.922 176.300 -0.202 0.000 1.110 393 R CA 1.467 57.475 56.100 -0.153 0.000 0.988 393 R CB -0.559 29.744 30.300 0.004 0.000 0.871 393 R HN 0.434 nan 8.270 nan 0.000 0.458 394 V N -1.706 118.113 119.914 -0.158 0.000 3.444 394 V HA 0.231 4.333 4.120 -0.030 0.000 0.308 394 V C 0.581 176.547 176.094 -0.214 0.000 1.371 394 V CA -0.091 62.117 62.300 -0.153 0.000 1.141 394 V CB -0.539 31.232 31.823 -0.086 0.000 1.037 394 V HN 0.240 nan 8.190 nan 0.000 0.433 395 L N 0.723 121.745 121.223 -0.335 0.000 3.678 395 L HA -0.172 4.150 4.340 -0.030 0.000 0.425 395 L C 0.171 176.856 176.870 -0.309 0.000 1.240 395 L CA 1.021 55.613 54.840 -0.414 0.000 0.876 395 L CB -1.622 40.196 42.059 -0.401 0.000 1.766 395 L HN 0.608 nan 8.230 nan 0.000 0.917 396 D N 0.992 121.289 120.400 -0.173 0.000 2.468 396 D HA 0.351 4.973 4.640 -0.030 0.000 0.218 396 D C 0.724 177.043 176.300 0.031 0.000 1.155 396 D CA -0.123 53.838 54.000 -0.064 0.000 0.924 396 D CB 0.528 41.336 40.800 0.012 0.000 1.029 396 D HN 0.364 nan 8.370 nan 0.000 0.515 397 L N 1.934 123.096 121.223 -0.101 0.000 2.766 397 L HA 0.329 4.651 4.340 -0.030 0.000 0.242 397 L C 1.342 178.380 176.870 0.280 0.000 1.136 397 L CA -0.102 54.676 54.840 -0.105 0.000 0.933 397 L CB 0.467 42.244 42.059 -0.470 0.000 1.241 397 L HN 0.343 nan 8.230 nan 0.000 0.522 398 A N -0.764 122.229 122.820 0.288 0.000 2.594 398 A HA 0.247 4.549 4.320 -0.030 0.000 0.287 398 A C 0.315 178.068 177.584 0.281 0.000 1.227 398 A CA -0.278 51.953 52.037 0.323 0.000 0.952 398 A CB 0.015 19.189 19.000 0.289 0.000 1.161 398 A HN 0.034 nan 8.150 nan 0.000 0.524 399 E N 1.332 121.744 120.200 0.353 0.000 2.366 399 E HA 0.165 4.497 4.350 -0.030 0.000 0.266 399 E C -0.172 176.556 176.600 0.213 0.000 1.051 399 E CA -0.148 56.388 56.400 0.226 0.000 0.884 399 E CB 0.526 30.300 29.700 0.123 0.000 1.006 399 E HN 0.418 nan 8.360 nan 0.000 0.417 400 Q N 0.925 120.797 119.800 0.119 0.000 2.352 400 Q HA 0.217 4.539 4.340 -0.030 0.000 0.260 400 Q C 0.373 176.419 176.000 0.078 0.000 0.976 400 Q CA -0.143 55.718 55.803 0.097 0.000 0.881 400 Q CB 0.983 29.758 28.738 0.062 0.000 1.235 400 Q HN 0.380 nan 8.270 nan 0.000 0.419 401 V N 0.000 119.966 119.914 0.087 0.000 2.409 401 V HA 0.000 4.102 4.120 -0.030 0.000 0.244 401 V CA 0.000 62.347 62.300 0.079 0.000 1.235 401 V CB 0.000 31.907 31.823 0.140 0.000 1.184 401 V HN 0.000 nan 8.190 nan 0.000 0.556