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 2q30_1_G DATA FIRST_RESID 6 DATA SEQUENCE KSHNLLEAVR FDDQRFVXEL VHESENFKIV SFTFKAGQEL PVHSHNIEGE DATA SEQUENCE LNIVVLEGEG EFVGDGDAVI PAPRGAVLVA PISTPHGVRA VTDXKVLVTI DATA SEQUENCE APPI 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.486 176.600 -0.190 0.000 0.988 6 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 6 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 7 S N 1.987 117.506 115.700 -0.303 0.000 2.599 7 S HA 0.705 5.175 4.470 -0.000 0.000 0.294 7 S C -1.204 173.085 174.600 -0.519 0.000 1.094 7 S CA -0.812 57.222 58.200 -0.276 0.000 0.931 7 S CB 1.337 64.471 63.200 -0.111 0.000 1.093 7 S HN 0.561 nan 8.310 nan 0.000 0.488 8 H N 1.404 120.460 119.070 -0.023 0.000 2.840 8 H HA 0.377 4.933 4.556 -0.000 0.000 0.340 8 H C -1.118 174.194 175.328 -0.026 0.000 1.004 8 H CA -0.781 55.252 56.048 -0.024 0.000 1.288 8 H CB 1.311 31.055 29.762 -0.030 0.000 1.607 8 H HN 0.576 nan 8.280 nan 0.000 0.522 9 N N 4.017 122.754 118.700 0.062 0.000 2.663 9 N HA 0.085 4.824 4.740 -0.000 0.000 0.250 9 N C 1.433 176.960 175.510 0.029 0.000 1.129 9 N CA -0.129 52.940 53.050 0.032 0.000 0.995 9 N CB 0.757 39.251 38.487 0.011 0.000 1.324 9 N HN 0.560 nan 8.380 nan 0.000 0.512 10 L N 0.389 121.628 121.223 0.027 0.000 2.265 10 L HA -0.052 4.287 4.340 -0.000 0.000 0.215 10 L C 1.377 178.235 176.870 -0.019 0.000 1.117 10 L CA 0.976 55.813 54.840 -0.004 0.000 0.782 10 L CB -0.037 42.013 42.059 -0.016 0.000 0.914 10 L HN 0.405 nan 8.230 nan 0.000 0.441 11 L N -0.873 120.348 121.223 -0.002 0.000 2.628 11 L HA 0.051 4.391 4.340 -0.000 0.000 0.229 11 L C 2.066 178.940 176.870 0.007 0.000 1.137 11 L CA -0.053 54.788 54.840 0.001 0.000 0.909 11 L CB 0.031 42.101 42.059 0.018 0.000 1.137 11 L HN 0.212 nan 8.230 nan 0.000 0.470 12 E N 1.587 121.788 120.200 0.003 0.000 2.046 12 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 12 E C 0.866 177.470 176.600 0.007 0.000 0.982 12 E CA 1.026 57.430 56.400 0.007 0.000 0.800 12 E CB 0.239 29.942 29.700 0.006 0.000 0.756 12 E HN 0.333 nan 8.360 nan 0.000 0.449 13 A N 1.041 123.858 122.820 -0.006 0.000 3.266 13 A HA 0.360 4.680 4.320 -0.000 0.000 0.310 13 A C -0.821 176.738 177.584 -0.042 0.000 1.066 13 A CA -0.598 51.435 52.037 -0.007 0.000 0.839 13 A CB 0.712 19.710 19.000 -0.003 0.000 1.192 13 A HN 0.048 nan 8.150 nan 0.000 0.496 14 V N 1.517 121.394 119.914 -0.062 0.000 2.540 14 V HA 0.112 4.232 4.120 -0.000 0.000 0.297 14 V C 0.928 176.875 176.094 -0.245 0.000 1.024 14 V CA 0.465 62.647 62.300 -0.197 0.000 1.105 14 V CB 0.572 32.243 31.823 -0.252 0.000 0.938 14 V HN 0.741 nan 8.190 nan 0.000 0.482 15 R N 4.488 124.800 120.500 -0.313 0.000 2.246 15 R HA 0.480 4.820 4.340 -0.000 0.000 0.332 15 R C -1.252 174.865 176.300 -0.306 0.000 0.974 15 R CA -0.416 55.563 56.100 -0.202 0.000 0.837 15 R CB 0.513 30.742 30.300 -0.118 0.000 1.145 15 R HN 0.536 nan 8.270 nan 0.000 0.467 16 F N 1.738 121.692 119.950 0.005 0.000 2.425 16 F HA 0.310 4.837 4.527 -0.000 0.000 0.331 16 F C 0.504 176.310 175.800 0.010 0.000 1.085 16 F CA -0.453 57.557 58.000 0.017 0.000 1.028 16 F CB 1.408 40.428 39.000 0.034 0.000 1.177 16 F HN 0.369 nan 8.300 nan 0.000 0.487 17 D N 1.513 122.041 120.400 0.214 0.000 2.502 17 D HA 0.153 4.793 4.640 -0.000 0.000 0.249 17 D C 0.062 176.437 176.300 0.125 0.000 1.092 17 D CA -0.330 53.739 54.000 0.116 0.000 0.839 17 D CB 1.622 42.446 40.800 0.039 0.000 1.264 17 D HN 0.493 nan 8.370 nan 0.000 0.511 18 D N 2.777 123.228 120.400 0.085 0.000 2.219 18 D HA -0.133 4.507 4.640 -0.000 0.000 0.205 18 D C 1.675 178.008 176.300 0.055 0.000 0.970 18 D CA 1.298 55.336 54.000 0.065 0.000 0.851 18 D CB 0.331 41.153 40.800 0.038 0.000 0.943 18 D HN 0.678 nan 8.370 nan 0.000 0.488 19 Q N 0.458 120.280 119.800 0.038 0.000 2.250 19 Q HA 0.082 4.422 4.340 -0.000 0.000 0.200 19 Q C 1.431 177.441 176.000 0.016 0.000 0.941 19 Q CA 0.870 56.685 55.803 0.020 0.000 0.872 19 Q CB 0.241 28.979 28.738 -0.002 0.000 0.965 19 Q HN 0.293 nan 8.270 nan 0.000 0.480 20 R N -1.410 119.092 120.500 0.004 0.000 2.716 20 R HA 0.514 4.854 4.340 -0.000 0.000 0.271 20 R C -0.997 175.296 176.300 -0.011 0.000 1.028 20 R CA -0.710 55.362 56.100 -0.046 0.000 0.883 20 R CB 0.779 30.955 30.300 -0.207 0.000 1.250 20 R HN 0.441 nan 8.270 nan 0.000 0.465 21 F N 0.999 121.020 119.950 0.119 0.000 2.589 21 F HA 0.391 4.918 4.527 0.000 0.000 0.352 21 F C -0.372 175.404 175.800 -0.039 0.000 1.168 21 F CA -0.509 57.511 58.000 0.033 0.000 1.353 21 F CB 0.091 39.095 39.000 0.007 0.000 1.116 21 F HN 0.057 nan 8.300 nan 0.000 0.608 25 L N 3.934 125.042 121.223 -0.193 0.000 2.418 25 L HA 0.154 4.494 4.340 -0.000 0.000 0.274 25 L C 0.185 176.949 176.870 -0.178 0.000 1.135 25 L CA 0.598 55.337 54.840 -0.168 0.000 0.870 25 L CB 1.018 43.007 42.059 -0.118 0.000 1.154 25 L HN 0.641 nan 8.230 nan 0.000 0.462 26 V N 4.106 123.893 119.914 -0.213 0.000 2.575 26 V HA 0.125 4.245 4.120 -0.000 0.000 0.242 26 V C 0.126 176.089 176.094 -0.218 0.000 1.045 26 V CA 0.740 62.839 62.300 -0.334 0.000 1.065 26 V CB -0.490 31.098 31.823 -0.393 0.000 0.717 26 V HN 0.948 nan 8.190 nan 0.000 0.467 27 H N -0.754 118.194 119.070 -0.204 0.000 3.085 27 H HA 0.576 5.132 4.556 -0.000 0.000 0.356 27 H C -1.184 174.131 175.328 -0.023 0.000 1.178 27 H CA -0.593 55.408 56.048 -0.078 0.000 1.214 27 H CB 1.787 31.519 29.762 -0.050 0.000 1.881 27 H HN 0.200 nan 8.280 nan 0.000 0.538 28 E N 3.189 123.110 120.200 -0.464 0.000 2.274 28 E HA 0.548 4.898 4.350 -0.000 0.000 0.269 28 E C -1.514 174.880 176.600 -0.343 0.000 0.891 28 E CA -0.486 55.764 56.400 -0.251 0.000 0.784 28 E CB 1.326 30.945 29.700 -0.136 0.000 1.225 28 E HN 0.708 nan 8.360 nan 0.000 0.412 29 S N 1.864 117.501 115.700 -0.105 0.000 2.705 29 S HA 0.207 4.677 4.470 -0.000 0.000 0.280 29 S C 0.835 175.446 174.600 0.019 0.000 1.174 29 S CA -0.431 57.746 58.200 -0.037 0.000 0.823 29 S CB 0.979 64.230 63.200 0.084 0.000 1.162 29 S HN 0.645 nan 8.310 nan 0.000 0.487 30 E N 0.847 121.046 120.200 -0.001 0.000 2.265 30 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 30 E C 0.860 177.446 176.600 -0.024 0.000 0.996 30 E CA 1.118 57.512 56.400 -0.009 0.000 0.832 30 E CB -0.484 29.204 29.700 -0.020 0.000 0.756 30 E HN 0.522 nan 8.360 nan 0.000 0.491 31 N N 0.251 118.909 118.700 -0.070 0.000 2.305 31 N HA 0.075 4.815 4.740 -0.000 0.000 0.179 31 N C 0.195 175.643 175.510 -0.103 0.000 1.019 31 N CA 0.856 53.785 53.050 -0.203 0.000 0.869 31 N CB 0.206 38.413 38.487 -0.467 0.000 1.000 31 N HN 0.221 nan 8.380 nan 0.000 0.431 32 F N -0.737 119.251 119.950 0.064 0.000 2.741 32 F HA 0.544 5.071 4.527 -0.000 0.000 0.313 32 F C -0.866 174.974 175.800 0.068 0.000 1.153 32 F CA -2.132 55.902 58.000 0.056 0.000 0.931 32 F CB 0.938 39.968 39.000 0.050 0.000 1.335 32 F HN -0.371 nan 8.300 nan 0.000 0.460 33 K N 1.727 122.278 120.400 0.252 0.000 2.376 33 K HA 0.778 5.098 4.320 -0.000 0.000 0.257 33 K C -1.884 174.696 176.600 -0.033 0.000 0.939 33 K CA -0.512 55.826 56.287 0.086 0.000 0.809 33 K CB 1.573 34.092 32.500 0.033 0.000 1.121 33 K HN 0.762 nan 8.250 nan 0.000 0.425 34 I N 5.485 126.004 120.570 -0.084 0.000 2.389 34 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 34 I C -0.614 175.422 176.117 -0.135 0.000 0.999 34 I CA -1.168 60.033 61.300 -0.165 0.000 1.129 34 I CB 1.740 39.581 38.000 -0.264 0.000 1.288 34 I HN 0.351 nan 8.210 nan 0.000 0.444 35 V N 2.434 122.276 119.914 -0.118 0.000 2.789 35 V HA 0.775 4.895 4.120 -0.000 0.000 0.311 35 V C -0.121 175.848 176.094 -0.208 0.000 1.073 35 V CA -0.547 61.635 62.300 -0.196 0.000 0.921 35 V CB 1.641 33.336 31.823 -0.213 0.000 1.009 35 V HN 0.761 nan 8.190 nan 0.000 0.426 36 S N 3.086 118.590 115.700 -0.326 0.000 2.549 36 S HA 0.881 5.351 4.470 -0.000 0.000 0.297 36 S C -1.087 173.211 174.600 -0.505 0.000 1.115 36 S CA -0.528 57.528 58.200 -0.240 0.000 1.059 36 S CB 1.372 64.463 63.200 -0.181 0.000 1.046 36 S HN 0.685 nan 8.310 nan 0.000 0.506 37 F N 0.472 120.318 119.950 -0.172 0.000 2.518 37 F HA 0.482 5.009 4.527 -0.000 0.000 0.323 37 F C 0.259 175.731 175.800 -0.548 0.000 1.129 37 F CA -0.481 57.284 58.000 -0.392 0.000 0.920 37 F CB 2.583 41.281 39.000 -0.504 0.000 1.160 37 F HN 0.553 nan 8.300 nan 0.000 0.440 38 T N 4.136 118.431 114.554 -0.432 0.000 2.779 38 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 38 T C -1.035 173.461 174.700 -0.340 0.000 0.987 38 T CA -0.476 61.404 62.100 -0.366 0.000 0.966 38 T CB 0.445 69.069 68.868 -0.406 0.000 0.933 38 T HN 0.174 nan 8.240 nan 0.000 0.442 39 F N 2.137 122.234 119.950 0.244 0.000 2.520 39 F HA 0.499 5.026 4.527 -0.000 0.000 0.322 39 F C 0.598 176.654 175.800 0.427 0.000 1.103 39 F CA -1.379 56.810 58.000 0.315 0.000 0.926 39 F CB 1.372 40.492 39.000 0.200 0.000 1.154 39 F HN 0.079 nan 8.300 nan 0.000 0.453 40 K N 1.531 122.248 120.400 0.528 0.000 2.202 40 K HA 0.509 4.829 4.320 -0.000 0.000 0.264 40 K C -0.040 176.680 176.600 0.200 0.000 1.010 40 K CA -0.422 56.018 56.287 0.255 0.000 0.940 40 K CB 1.178 33.755 32.500 0.128 0.000 0.983 40 K HN 0.783 nan 8.250 nan 0.000 0.475 41 A N 0.843 123.711 122.820 0.080 0.000 2.566 41 A HA 0.324 4.644 4.320 -0.000 0.000 0.245 41 A C 1.293 178.906 177.584 0.048 0.000 1.056 41 A CA 1.269 53.334 52.037 0.048 0.000 0.757 41 A CB -0.785 18.217 19.000 0.002 0.000 0.979 41 A HN 0.899 nan 8.150 nan 0.000 0.508 42 G N 1.448 110.267 108.800 0.032 0.000 2.279 42 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.223 42 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.223 42 G C 0.360 175.293 174.900 0.056 0.000 1.015 42 G CA 0.397 45.514 45.100 0.028 0.000 0.621 42 G HN 0.943 nan 8.290 nan 0.000 0.506 43 Q N 0.647 120.525 119.800 0.131 0.000 2.417 43 Q HA 0.569 4.909 4.340 -0.000 0.000 0.241 43 Q C -0.027 176.041 176.000 0.114 0.000 1.008 43 Q CA 0.446 56.391 55.803 0.237 0.000 0.901 43 Q CB 0.965 29.976 28.738 0.455 0.000 1.259 43 Q HN 0.523 nan 8.270 nan 0.000 0.489 44 E N 1.120 121.444 120.200 0.207 0.000 2.343 44 E HA 0.272 4.622 4.350 -0.000 0.000 0.278 44 E C -1.908 174.796 176.600 0.172 0.000 0.910 44 E CA -0.814 55.581 56.400 -0.007 0.000 0.757 44 E CB 1.340 31.038 29.700 -0.003 0.000 1.218 44 E HN 0.353 nan 8.360 nan 0.000 0.435 45 L N 5.601 126.779 121.223 -0.074 0.000 2.268 45 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 45 L C -2.576 174.267 176.870 -0.046 0.000 1.064 45 L CA -1.751 52.961 54.840 -0.213 0.000 0.824 45 L CB 0.592 42.400 42.059 -0.419 0.000 1.202 45 L HN 0.377 nan 8.230 nan 0.000 0.433 46 P HA 0.024 nan 4.420 nan 0.000 0.268 46 P C -0.669 176.706 177.300 0.126 0.000 1.208 46 P CA -0.259 62.886 63.100 0.075 0.000 0.777 46 P CB 0.445 32.199 31.700 0.091 0.000 0.875 47 V N 5.013 124.967 119.914 0.067 0.000 2.599 47 V HA 0.135 4.255 4.120 -0.000 0.000 0.300 47 V C 0.760 176.875 176.094 0.034 0.000 1.034 47 V CA 0.994 63.303 62.300 0.015 0.000 1.115 47 V CB -0.975 30.831 31.823 -0.028 0.000 0.934 47 V HN 0.821 nan 8.190 nan 0.000 0.485 48 H N 2.219 121.125 119.070 -0.273 0.000 2.887 48 H HA 0.707 5.263 4.556 -0.000 0.000 0.290 48 H C -0.894 174.118 175.328 -0.527 0.000 1.429 48 H CA -0.399 55.469 56.048 -0.301 0.000 1.137 48 H CB 1.527 31.153 29.762 -0.227 0.000 1.824 48 H HN 0.624 nan 8.280 nan 0.000 0.520 49 S N -0.396 115.044 115.700 -0.433 0.000 2.671 49 S HA 0.564 5.034 4.470 -0.000 0.000 0.277 49 S C -1.481 173.017 174.600 -0.170 0.000 1.165 49 S CA -0.859 57.141 58.200 -0.335 0.000 0.822 49 S CB 2.517 65.626 63.200 -0.152 0.000 1.150 49 S HN 0.823 nan 8.310 nan 0.000 0.479 50 H N 0.342 119.472 119.070 0.100 0.000 2.622 50 H HA 0.553 5.109 4.556 -0.000 0.000 0.363 50 H C -0.485 174.890 175.328 0.077 0.000 1.151 50 H CA -0.570 55.547 56.048 0.116 0.000 1.184 50 H CB 1.180 31.032 29.762 0.149 0.000 1.643 50 H HN 0.643 nan 8.280 nan 0.000 0.531 51 N N 2.557 121.358 118.700 0.168 0.000 3.103 51 N HA 0.125 4.865 4.740 -0.000 0.000 0.305 51 N C -1.302 174.273 175.510 0.108 0.000 1.232 51 N CA 0.256 53.369 53.050 0.104 0.000 1.190 51 N CB -0.629 37.901 38.487 0.073 0.000 1.461 51 N HN 0.431 nan 8.380 nan 0.000 0.538 52 I N 0.261 120.897 120.570 0.110 0.000 2.619 52 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 52 I C -0.263 175.892 176.117 0.062 0.000 1.100 52 I CA -0.849 60.501 61.300 0.083 0.000 1.043 52 I CB 2.363 40.417 38.000 0.089 0.000 1.239 52 I HN 0.093 nan 8.210 nan 0.000 0.420 53 E N 4.494 124.720 120.200 0.044 0.000 1.941 53 E HA 0.547 4.897 4.350 -0.000 0.000 0.275 53 E C 0.109 176.726 176.600 0.028 0.000 1.113 53 E CA -0.281 56.138 56.400 0.032 0.000 0.878 53 E CB 1.120 30.835 29.700 0.024 0.000 1.070 53 E HN 0.831 nan 8.360 nan 0.000 0.399 54 G N 2.692 111.508 108.800 0.027 0.000 2.427 54 G HA2 0.255 4.215 3.960 -0.000 0.000 0.306 54 G HA3 0.255 4.215 3.960 -0.000 0.000 0.306 54 G C -1.315 173.590 174.900 0.009 0.000 1.280 54 G CA -0.726 44.387 45.100 0.020 0.000 0.837 54 G HN 0.343 nan 8.290 nan 0.000 0.482 55 E N -0.796 119.405 120.200 0.001 0.000 2.392 55 E HA 0.667 5.017 4.350 -0.000 0.000 0.269 55 E C -0.869 175.708 176.600 -0.039 0.000 0.924 55 E CA -0.945 55.440 56.400 -0.025 0.000 0.784 55 E CB 2.732 32.417 29.700 -0.025 0.000 1.292 55 E HN 0.574 nan 8.360 nan 0.000 0.447 56 L N -0.311 120.857 121.223 -0.092 0.000 2.327 56 L HA 0.684 5.024 4.340 -0.000 0.000 0.258 56 L C -1.159 175.630 176.870 -0.135 0.000 1.024 56 L CA -1.018 53.753 54.840 -0.114 0.000 0.825 56 L CB 0.915 42.866 42.059 -0.179 0.000 1.386 56 L HN 0.707 nan 8.230 nan 0.000 0.417 57 N N 0.264 118.896 118.700 -0.114 0.000 2.225 57 N HA 0.729 5.469 4.740 -0.000 0.000 0.298 57 N C -1.492 173.957 175.510 -0.102 0.000 1.076 57 N CA -0.680 52.295 53.050 -0.124 0.000 0.792 57 N CB 2.325 40.762 38.487 -0.082 0.000 1.498 57 N HN 0.729 nan 8.380 nan 0.000 0.474 58 I N 1.653 122.148 120.570 -0.125 0.000 2.418 58 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 58 I C -0.873 175.290 176.117 0.077 0.000 1.008 58 I CA -1.217 60.081 61.300 -0.003 0.000 1.104 58 I CB 1.868 39.890 38.000 0.037 0.000 1.264 58 I HN 0.316 nan 8.210 nan 0.000 0.438 59 V N 6.933 126.916 119.914 0.116 0.000 2.417 59 V HA 0.298 4.418 4.120 -0.000 0.000 0.291 59 V C 0.116 176.308 176.094 0.163 0.000 1.024 59 V CA -0.812 61.566 62.300 0.130 0.000 0.861 59 V CB 1.981 33.842 31.823 0.064 0.000 0.985 59 V HN 0.378 nan 8.190 nan 0.000 0.436 60 V N 6.752 126.771 119.914 0.175 0.000 2.387 60 V HA 0.162 4.282 4.120 -0.000 0.000 0.260 60 V C 1.174 177.322 176.094 0.089 0.000 1.054 60 V CA 0.072 62.446 62.300 0.123 0.000 0.967 60 V CB 0.576 32.437 31.823 0.062 0.000 1.036 60 V HN 0.754 nan 8.190 nan 0.000 0.481 61 L N 2.464 123.738 121.223 0.086 0.000 2.131 61 L HA 0.187 4.527 4.340 -0.000 0.000 0.206 61 L C 0.951 177.857 176.870 0.060 0.000 1.087 61 L CA 0.991 55.868 54.840 0.062 0.000 0.767 61 L CB 0.070 42.158 42.059 0.049 0.000 0.917 61 L HN 0.645 nan 8.230 nan 0.000 0.441 62 E N -1.290 118.955 120.200 0.076 0.000 2.372 62 E HA 0.512 4.862 4.350 -0.000 0.000 0.279 62 E C -0.268 176.389 176.600 0.096 0.000 0.946 62 E CA 0.233 56.682 56.400 0.082 0.000 0.769 62 E CB 1.739 31.496 29.700 0.096 0.000 1.230 62 E HN 0.186 nan 8.360 nan 0.000 0.442 63 G N 2.368 111.215 108.800 0.079 0.000 2.693 63 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.226 63 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.226 63 G C -0.862 174.051 174.900 0.022 0.000 1.354 63 G CA 0.032 45.171 45.100 0.065 0.000 0.873 63 G HN 0.596 nan 8.290 nan 0.000 0.562 64 E N -0.778 119.420 120.200 -0.004 0.000 2.314 64 E HA 0.635 4.985 4.350 -0.000 0.000 0.272 64 E C 0.426 176.965 176.600 -0.102 0.000 0.884 64 E CA -0.343 56.021 56.400 -0.060 0.000 0.753 64 E CB 1.946 31.614 29.700 -0.054 0.000 1.213 64 E HN 1.148 nan 8.360 nan 0.000 0.432 65 G N 1.372 110.059 108.800 -0.188 0.000 2.896 65 G HA2 0.505 4.465 3.960 -0.000 0.000 0.247 65 G HA3 0.505 4.465 3.960 -0.000 0.000 0.247 65 G C -1.284 173.426 174.900 -0.318 0.000 1.187 65 G CA -0.530 44.420 45.100 -0.250 0.000 0.837 65 G HN 0.404 nan 8.290 nan 0.000 0.559 66 E N -0.726 119.250 120.200 -0.372 0.000 2.331 66 E HA 0.450 4.800 4.350 -0.000 0.000 0.275 66 E C -1.699 174.687 176.600 -0.356 0.000 0.895 66 E CA -0.587 55.607 56.400 -0.344 0.000 0.753 66 E CB 2.613 32.206 29.700 -0.178 0.000 1.216 66 E HN 0.194 nan 8.360 nan 0.000 0.434 67 F N 1.145 121.054 119.950 -0.067 0.000 2.394 67 F HA 0.345 4.872 4.527 0.000 0.000 0.340 67 F C 0.169 175.937 175.800 -0.053 0.000 1.105 67 F CA -0.735 57.228 58.000 -0.062 0.000 1.124 67 F CB 1.007 39.982 39.000 -0.042 0.000 1.145 67 F HN 0.075 nan 8.300 nan 0.000 0.505 68 V N 2.441 122.439 119.914 0.140 0.000 2.540 68 V HA 0.848 4.968 4.120 -0.000 0.000 0.302 68 V C 0.250 176.375 176.094 0.051 0.000 1.035 68 V CA -0.654 61.681 62.300 0.058 0.000 0.873 68 V CB 1.146 32.974 31.823 0.008 0.000 0.992 68 V HN 0.942 nan 8.190 nan 0.000 0.428 69 G N 1.957 110.776 108.800 0.031 0.000 3.122 69 G HA2 0.473 4.433 3.960 -0.000 0.000 0.180 69 G HA3 0.473 4.433 3.960 -0.000 0.000 0.180 69 G C -1.104 173.792 174.900 -0.006 0.000 1.279 69 G CA -0.468 44.639 45.100 0.012 0.000 0.987 69 G HN 0.625 nan 8.290 nan 0.000 0.589 70 D N -1.086 119.308 120.400 -0.010 0.000 2.372 70 D HA 0.419 5.059 4.640 -0.000 0.000 0.243 70 D C 1.194 177.489 176.300 -0.008 0.000 1.121 70 D CA 1.423 55.414 54.000 -0.014 0.000 0.898 70 D CB 0.627 41.418 40.800 -0.015 0.000 1.202 70 D HN 1.117 nan 8.370 nan 0.000 0.428 71 G N 2.101 110.895 108.800 -0.008 0.000 2.246 71 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.273 71 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.273 71 G C 0.805 175.702 174.900 -0.004 0.000 1.055 71 G CA 1.141 46.238 45.100 -0.006 0.000 0.851 71 G HN 1.344 nan 8.290 nan 0.000 0.500 72 D N -3.350 117.046 120.400 -0.005 0.000 3.067 72 D HA 0.148 4.788 4.640 -0.000 0.000 0.216 72 D C 1.568 177.866 176.300 -0.002 0.000 1.162 72 D CA 2.254 56.252 54.000 -0.005 0.000 0.960 72 D CB -1.619 39.177 40.800 -0.006 0.000 1.129 72 D HN 2.520 nan 8.370 nan 0.000 0.408 73 A N -0.422 122.399 122.820 0.002 0.000 2.488 73 A HA 0.619 4.939 4.320 -0.000 0.000 0.249 73 A C 0.861 178.454 177.584 0.015 0.000 1.083 73 A CA 0.586 52.626 52.037 0.006 0.000 0.768 73 A CB 0.577 19.582 19.000 0.008 0.000 1.017 73 A HN 1.947 nan 8.150 nan 0.000 0.496 74 V N 1.227 121.148 119.914 0.013 0.000 2.680 74 V HA 0.811 4.931 4.120 -0.000 0.000 0.309 74 V C -0.463 175.649 176.094 0.031 0.000 1.052 74 V CA -0.850 61.461 62.300 0.018 0.000 0.908 74 V CB 1.482 33.298 31.823 -0.012 0.000 1.001 74 V HN 0.638 nan 8.190 nan 0.000 0.431 75 I N 4.124 124.732 120.570 0.064 0.000 2.418 75 I HA 0.489 4.659 4.170 -0.000 0.000 0.287 75 I C -2.534 173.591 176.117 0.013 0.000 1.008 75 I CA -2.249 59.106 61.300 0.092 0.000 1.104 75 I CB 2.457 40.592 38.000 0.224 0.000 1.264 75 I HN 0.443 nan 8.210 nan 0.000 0.438 76 P HA 0.046 nan 4.420 nan 0.000 0.263 76 P C -0.628 176.571 177.300 -0.169 0.000 1.195 76 P CA -0.107 62.934 63.100 -0.098 0.000 0.762 76 P CB 0.659 32.328 31.700 -0.051 0.000 0.799 77 A N 5.842 128.435 122.820 -0.377 0.000 2.923 77 A HA 0.448 4.768 4.320 -0.000 0.000 0.343 77 A C -2.200 175.213 177.584 -0.285 0.000 1.199 77 A CA -1.531 50.151 52.037 -0.591 0.000 0.878 77 A CB -0.052 18.074 19.000 -1.458 0.000 1.104 77 A HN 0.327 nan 8.150 nan 0.000 0.483 78 P HA 0.095 nan 4.420 nan 0.000 0.274 78 P C -0.034 177.246 177.300 -0.033 0.000 1.256 78 P CA -0.572 62.488 63.100 -0.066 0.000 0.795 78 P CB 0.565 32.248 31.700 -0.029 0.000 1.038 79 R N 0.100 120.595 120.500 -0.009 0.000 2.537 79 R HA 0.170 4.510 4.340 -0.000 0.000 0.281 79 R C 1.210 177.528 176.300 0.031 0.000 0.988 79 R CA 1.540 57.651 56.100 0.018 0.000 1.077 79 R CB -1.066 29.248 30.300 0.023 0.000 0.932 79 R HN 0.866 nan 8.270 nan 0.000 0.409 80 G N 1.880 110.710 108.800 0.049 0.000 2.176 80 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.253 80 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.253 80 G C 0.076 175.026 174.900 0.082 0.000 0.979 80 G CA 0.066 45.200 45.100 0.057 0.000 0.641 80 G HN 0.933 nan 8.290 nan 0.000 0.530 81 A N -0.590 122.298 122.820 0.114 0.000 2.425 81 A HA 0.718 5.038 4.320 -0.000 0.000 0.249 81 A C 0.349 178.102 177.584 0.281 0.000 1.084 81 A CA 0.490 52.650 52.037 0.205 0.000 0.781 81 A CB 1.510 20.654 19.000 0.240 0.000 1.019 81 A HN 1.702 nan 8.150 nan 0.000 0.490 82 V N 4.447 124.476 119.914 0.192 0.000 2.525 82 V HA 0.588 4.708 4.120 -0.000 0.000 0.299 82 V C -1.067 174.921 176.094 -0.177 0.000 1.034 82 V CA -0.702 61.623 62.300 0.042 0.000 0.863 82 V CB 1.337 33.164 31.823 0.006 0.000 0.999 82 V HN 0.962 nan 8.190 nan 0.000 0.423 83 L N 7.634 128.534 121.223 -0.538 0.000 2.307 83 L HA 0.784 5.123 4.340 -0.000 0.000 0.282 83 L C -0.763 175.877 176.870 -0.383 0.000 1.051 83 L CA 0.204 54.607 54.840 -0.728 0.000 0.804 83 L CB 1.798 43.023 42.059 -1.389 0.000 1.197 83 L HN 0.532 nan 8.230 nan 0.000 0.431 84 V N 4.931 124.688 119.914 -0.262 0.000 2.487 84 V HA 0.959 5.079 4.120 -0.000 0.000 0.298 84 V C -0.152 175.846 176.094 -0.160 0.000 1.028 84 V CA -0.033 62.162 62.300 -0.176 0.000 0.860 84 V CB 0.963 32.721 31.823 -0.110 0.000 0.991 84 V HN 1.048 nan 8.190 nan 0.000 0.427 85 A N 6.224 128.951 122.820 -0.156 0.000 2.610 85 A HA 0.971 5.291 4.320 -0.000 0.000 0.291 85 A C -3.268 174.258 177.584 -0.096 0.000 1.086 85 A CA -1.579 50.385 52.037 -0.122 0.000 0.677 85 A CB 2.073 20.988 19.000 -0.142 0.000 1.278 85 A HN 0.575 nan 8.150 nan 0.000 0.414 86 P HA 0.318 nan 4.420 nan 0.000 0.271 86 P C 0.629 177.926 177.300 -0.004 0.000 1.218 86 P CA -0.187 62.902 63.100 -0.019 0.000 0.780 86 P CB 0.406 32.107 31.700 0.002 0.000 0.901 87 I N 0.899 121.480 120.570 0.019 0.000 2.394 87 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 87 I C 1.940 178.167 176.117 0.184 0.000 1.136 87 I CA 1.816 63.168 61.300 0.087 0.000 1.425 87 I CB -0.538 37.515 38.000 0.089 0.000 1.079 87 I HN 0.371 nan 8.210 nan 0.000 0.425 88 S N -1.261 114.503 115.700 0.106 0.000 2.522 88 S HA 0.019 4.488 4.470 -0.000 0.000 0.227 88 S C 1.050 175.679 174.600 0.049 0.000 0.986 88 S CA 0.055 58.300 58.200 0.075 0.000 0.929 88 S CB -0.622 62.607 63.200 0.048 0.000 0.769 88 S HN 0.239 nan 8.310 nan 0.000 0.529 89 T N 4.780 119.377 114.554 0.071 0.000 2.869 89 T HA 0.377 4.727 4.350 -0.000 0.000 0.295 89 T C -2.754 171.971 174.700 0.043 0.000 0.987 89 T CA -1.210 60.918 62.100 0.047 0.000 1.109 89 T CB 0.981 69.873 68.868 0.041 0.000 0.932 89 T HN 0.116 nan 8.240 nan 0.000 0.518 90 P HA 0.076 nan 4.420 nan 0.000 0.264 90 P C -0.586 176.641 177.300 -0.121 0.000 1.193 90 P CA 0.153 63.150 63.100 -0.173 0.000 0.763 90 P CB 0.176 31.815 31.700 -0.102 0.000 0.810 91 H N 1.117 120.073 119.070 -0.190 0.000 2.974 91 H HA 0.787 5.343 4.556 -0.000 0.000 0.366 91 H C -0.752 174.484 175.328 -0.153 0.000 1.155 91 H CA -1.185 54.763 56.048 -0.165 0.000 1.186 91 H CB 1.767 31.418 29.762 -0.185 0.000 1.799 91 H HN 0.543 nan 8.280 nan 0.000 0.541 92 G N 0.411 109.238 108.800 0.044 0.000 2.695 92 G HA2 0.525 4.485 3.960 -0.000 0.000 0.290 92 G HA3 0.525 4.485 3.960 -0.000 0.000 0.290 92 G C -1.673 173.238 174.900 0.019 0.000 1.410 92 G CA -0.718 44.397 45.100 0.025 0.000 0.844 92 G HN 0.521 nan 8.290 nan 0.000 0.478 93 V N -0.081 119.773 119.914 -0.099 0.000 2.760 93 V HA 0.686 4.806 4.120 -0.000 0.000 0.309 93 V C -0.356 175.483 176.094 -0.426 0.000 1.077 93 V CA -0.890 61.277 62.300 -0.221 0.000 0.910 93 V CB 2.051 33.736 31.823 -0.231 0.000 1.008 93 V HN 0.820 nan 8.190 nan 0.000 0.424 94 R N 2.561 122.821 120.500 -0.401 0.000 2.439 94 R HA 0.762 5.102 4.340 -0.000 0.000 0.310 94 R C -0.353 175.705 176.300 -0.403 0.000 0.955 94 R CA -0.396 55.479 56.100 -0.374 0.000 0.853 94 R CB 1.639 31.817 30.300 -0.202 0.000 1.171 94 R HN 0.936 nan 8.270 nan 0.000 0.449 95 A N 3.859 126.415 122.820 -0.440 0.000 2.354 95 A HA 0.262 4.582 4.320 -0.000 0.000 0.281 95 A C 0.716 178.228 177.584 -0.120 0.000 1.174 95 A CA -0.525 51.362 52.037 -0.250 0.000 0.828 95 A CB 0.987 19.929 19.000 -0.097 0.000 1.099 95 A HN 0.643 nan 8.150 nan 0.000 0.516 96 V N 2.463 122.320 119.914 -0.097 0.000 2.426 96 V HA -0.008 4.112 4.120 -0.000 0.000 0.242 96 V C 1.673 177.749 176.094 -0.029 0.000 1.036 96 V CA 2.125 64.387 62.300 -0.063 0.000 1.044 96 V CB -0.699 31.081 31.823 -0.071 0.000 0.688 96 V HN 1.005 nan 8.190 nan 0.000 0.462 97 T N -2.805 111.741 114.554 -0.013 0.000 2.922 97 T HA 0.371 4.721 4.350 -0.000 0.000 0.281 97 T C -0.278 174.457 174.700 0.058 0.000 1.005 97 T CA -0.735 61.371 62.100 0.010 0.000 0.982 97 T CB 1.423 70.298 68.868 0.011 0.000 1.158 97 T HN 0.085 nan 8.240 nan 0.000 0.566 101 V N 1.140 121.179 119.914 0.208 0.000 2.960 101 V HA 0.809 4.929 4.120 -0.000 0.000 0.315 101 V C -1.393 174.806 176.094 0.175 0.000 1.087 101 V CA -1.012 61.422 62.300 0.223 0.000 0.982 101 V CB 1.748 33.767 31.823 0.326 0.000 1.039 101 V HN 0.648 nan 8.190 nan 0.000 0.437 102 L N 3.575 124.878 121.223 0.133 0.000 2.356 102 L HA 0.779 5.119 4.340 -0.000 0.000 0.277 102 L C -0.633 176.287 176.870 0.083 0.000 0.996 102 L CA -0.203 54.679 54.840 0.070 0.000 0.822 102 L CB 1.768 43.830 42.059 0.006 0.000 1.256 102 L HN 0.683 nan 8.230 nan 0.000 0.413 103 V N 3.850 123.822 119.914 0.097 0.000 2.384 103 V HA 0.551 4.671 4.120 -0.000 0.000 0.287 103 V C 0.001 176.086 176.094 -0.016 0.000 1.020 103 V CA -0.444 61.904 62.300 0.080 0.000 0.850 103 V CB 1.597 33.552 31.823 0.221 0.000 0.987 103 V HN 0.818 nan 8.190 nan 0.000 0.436 104 T N 6.602 121.119 114.554 -0.060 0.000 2.779 104 T HA 0.668 5.018 4.350 -0.000 0.000 0.280 104 T C -0.301 174.373 174.700 -0.043 0.000 0.987 104 T CA -0.115 61.917 62.100 -0.112 0.000 0.966 104 T CB 0.869 69.637 68.868 -0.166 0.000 0.933 104 T HN 0.403 nan 8.240 nan 0.000 0.442 105 I N 2.840 123.409 120.570 -0.001 0.000 2.389 105 I HA 0.677 4.847 4.170 -0.000 0.000 0.288 105 I C -0.134 176.047 176.117 0.107 0.000 0.999 105 I CA -0.847 60.471 61.300 0.030 0.000 1.129 105 I CB 1.493 39.501 38.000 0.013 0.000 1.288 105 I HN 0.665 nan 8.210 nan 0.000 0.444 106 A N 7.884 130.760 122.820 0.092 0.000 2.402 106 A HA 0.816 5.136 4.320 -0.000 0.000 0.291 106 A C -2.852 174.766 177.584 0.056 0.000 1.051 106 A CA -1.457 50.648 52.037 0.112 0.000 0.716 106 A CB 1.170 20.258 19.000 0.147 0.000 1.223 106 A HN 0.342 nan 8.150 nan 0.000 0.425 107 P HA 0.281 nan 4.420 nan 0.000 0.274 107 P C -1.957 175.376 177.300 0.055 0.000 1.246 107 P CA -1.319 61.809 63.100 0.047 0.000 0.795 107 P CB 0.598 32.312 31.700 0.024 0.000 1.006 108 P HA 0.050 nan 4.420 nan 0.000 0.236 108 P C -1.341 175.976 177.300 0.029 0.000 1.177 108 P CA 1.146 64.274 63.100 0.047 0.000 0.773 108 P CB 0.751 32.485 31.700 0.057 0.000 0.878 109 I N 0.000 120.588 120.570 0.030 0.000 2.984 109 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 109 I CA 0.000 61.318 61.300 0.030 0.000 1.566 109 I CB 0.000 38.014 38.000 0.023 0.000 1.214 109 I HN 0.000 nan 8.210 nan 0.000 0.494