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 2ibl_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIVLNDLPFV DGPPAEGQSR ISWIKNGEEI LGADTQYGSE GSMNRPTVSV DATA SEQUENCE LRNVEVLDKN IGILKTSLET ANSDIKTIQE AGYIPEAPRD GQAYVRKDGE DATA SEQUENCE WVLLSTFL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.301 176.300 0.001 0.000 2.045 2 D CA 0.000 54.001 54.000 0.001 0.000 0.868 2 D CB 0.000 40.801 40.800 0.001 0.000 0.688 3 I N 0.988 121.558 120.570 0.001 0.000 2.441 3 I HA 0.223 4.392 4.170 -0.002 0.000 0.287 3 I C 0.132 176.249 176.117 0.000 0.000 1.049 3 I CA -0.560 60.740 61.300 0.001 0.000 1.381 3 I CB 1.106 39.107 38.000 0.002 0.000 1.409 3 I HN -0.035 nan 8.210 nan 0.000 0.523 4 V N 7.860 127.773 119.914 -0.001 0.000 2.350 4 V HA 0.386 4.504 4.120 -0.002 0.000 0.276 4 V C 0.229 176.322 176.094 -0.002 0.000 1.028 4 V CA -0.422 61.877 62.300 -0.002 0.000 0.860 4 V CB 1.030 32.851 31.823 -0.003 0.000 0.990 4 V HN 0.493 nan 8.190 nan 0.000 0.453 5 L N 3.946 125.167 121.223 -0.002 0.000 2.332 5 L HA 0.601 4.940 4.340 -0.002 0.000 0.269 5 L C 0.234 177.101 176.870 -0.005 0.000 1.016 5 L CA -0.854 53.985 54.840 -0.002 0.000 0.809 5 L CB 1.505 43.564 42.059 0.000 0.000 1.280 5 L HN 0.532 nan 8.230 nan 0.000 0.447 6 N N 0.912 119.609 118.700 -0.005 0.000 2.514 6 N HA 0.124 4.863 4.740 -0.002 0.000 0.277 6 N C -1.046 174.458 175.510 -0.010 0.000 1.126 6 N CA -0.475 52.570 53.050 -0.009 0.000 0.978 6 N CB 1.020 39.503 38.487 -0.007 0.000 1.106 6 N HN 0.467 nan 8.380 nan 0.000 0.461 7 D N 1.343 121.732 120.400 -0.018 0.000 2.362 7 D HA 0.142 4.780 4.640 -0.002 0.000 0.242 7 D C 0.659 176.944 176.300 -0.024 0.000 1.132 7 D CA -0.086 53.902 54.000 -0.021 0.000 0.907 7 D CB 1.255 42.036 40.800 -0.032 0.000 1.195 7 D HN 0.239 nan 8.370 nan 0.000 0.429 8 L N 3.353 124.568 121.223 -0.014 0.000 2.455 8 L HA 0.056 4.395 4.340 -0.002 0.000 0.272 8 L C -0.951 175.886 176.870 -0.055 0.000 1.174 8 L CA -1.161 53.677 54.840 -0.003 0.000 0.869 8 L CB 0.482 42.557 42.059 0.026 0.000 1.130 8 L HN 0.237 nan 8.230 nan 0.000 0.474 9 P HA -0.074 nan 4.420 nan 0.000 0.225 9 P C -0.149 176.757 177.300 -0.655 0.000 1.156 9 P CA 1.078 63.978 63.100 -0.333 0.000 0.787 9 P CB 0.228 31.746 31.700 -0.304 0.000 0.802 10 F N 0.333 120.260 119.950 -0.039 0.000 2.540 10 F HA 0.389 4.916 4.527 -0.001 0.000 0.317 10 F C 0.213 175.987 175.800 -0.042 0.000 1.104 10 F CA -1.199 56.766 58.000 -0.059 0.000 0.913 10 F CB 2.214 41.158 39.000 -0.093 0.000 1.170 10 F HN -0.331 nan 8.300 nan 0.000 0.450 11 V N -1.189 118.791 119.914 0.110 0.000 2.876 11 V HA 0.565 4.683 4.120 -0.002 0.000 0.312 11 V C -1.108 175.042 176.094 0.095 0.000 1.085 11 V CA -0.835 61.515 62.300 0.084 0.000 0.945 11 V CB 2.033 33.884 31.823 0.046 0.000 1.017 11 V HN 0.674 nan 8.190 nan 0.000 0.428 12 D N 2.043 122.528 120.400 0.142 0.000 2.741 12 D HA 0.630 5.268 4.640 -0.002 0.000 0.233 12 D C 0.301 176.703 176.300 0.170 0.000 1.160 12 D CA 1.331 55.468 54.000 0.229 0.000 1.003 12 D CB -0.067 40.958 40.800 0.374 0.000 1.064 12 D HN 1.323 nan 8.370 nan 0.000 0.503 13 G N 1.242 110.113 108.800 0.119 0.000 2.315 13 G HA2 0.201 4.160 3.960 -0.002 0.000 0.294 13 G HA3 0.201 4.160 3.960 -0.002 0.000 0.294 13 G C -3.022 171.912 174.900 0.056 0.000 1.300 13 G CA -1.031 44.120 45.100 0.085 0.000 0.843 13 G HN 0.016 nan 8.290 nan 0.000 0.527 14 P HA 0.247 nan 4.420 nan 0.000 0.263 14 P C -2.149 175.159 177.300 0.013 0.000 1.195 14 P CA -0.449 62.665 63.100 0.025 0.000 0.762 14 P CB 0.363 32.075 31.700 0.021 0.000 0.799 15 P HA 0.299 nan 4.420 nan 0.000 0.282 15 P C -0.770 176.516 177.300 -0.022 0.000 1.249 15 P CA -0.329 62.760 63.100 -0.019 0.000 0.806 15 P CB 1.113 32.789 31.700 -0.040 0.000 0.984 16 A N 2.020 124.824 122.820 -0.028 0.000 2.298 16 A HA 0.410 4.729 4.320 -0.002 0.000 0.302 16 A C 0.112 177.671 177.584 -0.041 0.000 1.177 16 A CA -0.716 51.304 52.037 -0.027 0.000 0.912 16 A CB -0.175 18.812 19.000 -0.021 0.000 1.331 16 A HN 0.673 nan 8.150 nan 0.000 0.504 17 E N -0.567 119.611 120.200 -0.036 0.000 2.502 17 E HA 0.325 4.674 4.350 -0.002 0.000 0.261 17 E C 0.811 177.376 176.600 -0.058 0.000 0.974 17 E CA 0.266 56.641 56.400 -0.042 0.000 0.936 17 E CB -0.115 29.566 29.700 -0.032 0.000 0.926 17 E HN 1.895 nan 8.360 nan 0.000 0.459 18 G N 2.585 111.342 108.800 -0.071 0.000 2.162 18 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.260 18 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.260 18 G C -0.072 174.739 174.900 -0.148 0.000 0.976 18 G CA 0.568 45.611 45.100 -0.095 0.000 0.655 18 G HN 0.603 nan 8.290 nan 0.000 0.533 19 Q N -0.299 119.411 119.800 -0.150 0.000 2.351 19 Q HA 0.731 5.070 4.340 -0.002 0.000 0.273 19 Q C -0.678 175.190 176.000 -0.220 0.000 1.077 19 Q CA -0.574 55.101 55.803 -0.213 0.000 0.843 19 Q CB 2.155 30.811 28.738 -0.136 0.000 1.367 19 Q HN 0.214 nan 8.270 nan 0.000 0.449 20 S N 0.367 115.872 115.700 -0.325 0.000 2.568 20 S HA 0.472 4.940 4.470 -0.002 0.000 0.293 20 S C -0.900 173.673 174.600 -0.045 0.000 1.089 20 S CA -0.826 57.262 58.200 -0.187 0.000 0.945 20 S CB 1.766 64.836 63.200 -0.216 0.000 1.077 20 S HN 0.465 nan 8.310 nan 0.000 0.485 21 R N 1.625 122.136 120.500 0.020 0.000 2.298 21 R HA 0.359 4.697 4.340 -0.002 0.000 0.310 21 R C -0.414 175.917 176.300 0.053 0.000 1.068 21 R CA -0.305 55.820 56.100 0.042 0.000 0.957 21 R CB 0.067 30.385 30.300 0.029 0.000 1.003 21 R HN 0.603 nan 8.270 nan 0.000 0.454 22 I N 2.378 122.937 120.570 -0.018 0.000 2.752 22 I HA -0.104 4.065 4.170 -0.002 0.000 0.287 22 I C 0.545 176.424 176.117 -0.396 0.000 1.188 22 I CA 0.730 61.866 61.300 -0.274 0.000 1.427 22 I CB 1.157 38.786 38.000 -0.618 0.000 1.365 22 I HN 0.538 nan 8.210 nan 0.000 0.585 23 S N 6.533 121.998 115.700 -0.391 0.000 2.488 23 S HA 0.316 4.784 4.470 -0.002 0.000 0.310 23 S C -0.627 173.811 174.600 -0.270 0.000 1.093 23 S CA -0.750 57.304 58.200 -0.243 0.000 1.129 23 S CB 0.047 63.181 63.200 -0.111 0.000 0.989 23 S HN 0.390 nan 8.310 nan 0.000 0.479 24 W N 3.968 125.268 121.300 -0.001 0.000 2.112 24 W HA 0.364 5.024 4.660 -0.001 0.000 0.349 24 W C 0.575 177.089 176.519 -0.008 0.000 1.289 24 W CA -0.942 56.398 57.345 -0.007 0.000 1.256 24 W CB 0.318 29.777 29.460 -0.001 0.000 1.148 24 W HN 0.427 nan 8.180 nan 0.000 0.590 25 I N 2.539 123.273 120.570 0.274 0.000 2.618 25 I HA -0.011 4.157 4.170 -0.002 0.000 0.284 25 I C 0.070 176.261 176.117 0.123 0.000 1.146 25 I CA 0.280 61.665 61.300 0.142 0.000 1.425 25 I CB 0.131 38.197 38.000 0.111 0.000 1.383 25 I HN 0.248 nan 8.210 nan 0.000 0.562 26 K N 5.189 125.639 120.400 0.083 0.000 2.207 26 K HA 0.340 4.658 4.320 -0.002 0.000 0.255 26 K C -0.531 176.094 176.600 0.042 0.000 0.941 26 K CA -0.894 55.432 56.287 0.065 0.000 0.825 26 K CB 0.954 33.490 32.500 0.060 0.000 1.119 26 K HN 0.395 nan 8.250 nan 0.000 0.430 27 N N 1.167 119.886 118.700 0.033 0.000 2.412 27 N HA 0.032 4.770 4.740 -0.002 0.000 0.254 27 N C 1.066 176.589 175.510 0.021 0.000 1.232 27 N CA 1.471 54.534 53.050 0.022 0.000 0.880 27 N CB 1.095 39.592 38.487 0.016 0.000 1.076 27 N HN 0.902 nan 8.380 nan 0.000 0.458 28 G N 1.010 109.820 108.800 0.017 0.000 2.279 28 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.223 28 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.223 28 G C 0.103 175.012 174.900 0.015 0.000 1.015 28 G CA 0.397 45.505 45.100 0.014 0.000 0.621 28 G HN 0.754 nan 8.290 nan 0.000 0.506 29 E N 1.368 121.579 120.200 0.018 0.000 2.373 29 E HA 0.540 4.889 4.350 -0.002 0.000 0.263 29 E C 0.047 176.655 176.600 0.013 0.000 1.073 29 E CA -0.396 56.014 56.400 0.016 0.000 0.894 29 E CB 0.978 30.690 29.700 0.019 0.000 1.008 29 E HN 0.370 nan 8.360 nan 0.000 0.420 30 E N 2.115 122.322 120.200 0.010 0.000 2.376 30 E HA 0.030 4.379 4.350 -0.002 0.000 0.266 30 E C -0.378 176.228 176.600 0.008 0.000 1.009 30 E CA -0.506 55.899 56.400 0.008 0.000 0.902 30 E CB 0.529 30.233 29.700 0.005 0.000 0.972 30 E HN 0.399 nan 8.360 nan 0.000 0.439 31 I N 7.071 127.646 120.570 0.008 0.000 2.291 31 I HA 0.215 4.384 4.170 -0.002 0.000 0.292 31 I C -0.101 176.019 176.117 0.005 0.000 1.064 31 I CA 0.034 61.339 61.300 0.009 0.000 1.269 31 I CB -0.366 37.641 38.000 0.010 0.000 1.418 31 I HN 0.493 nan 8.210 nan 0.000 0.485 32 L N 4.814 126.040 121.223 0.004 0.000 2.350 32 L HA 0.809 5.148 4.340 -0.002 0.000 0.260 32 L C 0.589 177.459 176.870 -0.001 0.000 1.015 32 L CA -0.573 54.267 54.840 0.000 0.000 0.821 32 L CB 2.400 44.458 42.059 -0.001 0.000 1.370 32 L HN 0.583 nan 8.230 nan 0.000 0.416 33 G N -0.120 108.678 108.800 -0.003 0.000 2.990 33 G HA2 0.777 4.735 3.960 -0.002 0.000 0.208 33 G HA3 0.777 4.735 3.960 -0.002 0.000 0.208 33 G C -1.116 173.780 174.900 -0.007 0.000 1.334 33 G CA -0.245 44.852 45.100 -0.005 0.000 1.024 33 G HN 0.724 nan 8.290 nan 0.000 0.574 34 A N -1.010 121.805 122.820 -0.008 0.000 2.279 34 A HA 0.593 4.911 4.320 -0.002 0.000 0.303 34 A C 0.088 177.663 177.584 -0.015 0.000 1.108 34 A CA -0.373 51.658 52.037 -0.009 0.000 0.830 34 A CB 0.816 19.813 19.000 -0.005 0.000 1.106 34 A HN 0.420 nan 8.150 nan 0.000 0.493 35 D N -0.055 120.336 120.400 -0.015 0.000 2.398 35 D HA 0.112 4.751 4.640 -0.002 0.000 0.210 35 D C 0.473 176.756 176.300 -0.028 0.000 1.094 35 D CA 1.059 55.048 54.000 -0.019 0.000 0.839 35 D CB 0.519 41.311 40.800 -0.013 0.000 0.963 35 D HN 0.715 nan 8.370 nan 0.000 0.506 36 T N -2.885 111.649 114.554 -0.033 0.000 2.907 36 T HA 0.251 4.599 4.350 -0.002 0.000 0.290 36 T C 0.957 175.596 174.700 -0.102 0.000 1.066 36 T CA -0.616 61.452 62.100 -0.055 0.000 1.012 36 T CB 2.417 71.269 68.868 -0.027 0.000 1.184 36 T HN -0.381 nan 8.240 nan 0.000 0.522 37 Q N -0.402 119.275 119.800 -0.205 0.000 2.297 37 Q HA 0.052 4.391 4.340 -0.002 0.000 0.204 37 Q C 0.510 176.234 176.000 -0.460 0.000 0.962 37 Q CA 1.563 57.128 55.803 -0.397 0.000 0.879 37 Q CB -0.201 28.162 28.738 -0.625 0.000 0.947 37 Q HN 0.880 nan 8.270 nan 0.000 0.462 38 Y N -1.411 118.886 120.300 -0.004 0.000 2.527 38 Y HA 0.336 4.885 4.550 -0.002 0.000 0.247 38 Y C 1.218 177.114 175.900 -0.007 0.000 1.138 38 Y CA -0.592 57.505 58.100 -0.005 0.000 1.228 38 Y CB 0.805 39.263 38.460 -0.004 0.000 1.252 38 Y HN -0.057 nan 8.280 nan 0.000 0.531 39 G N 0.593 109.451 108.800 0.096 0.000 2.594 39 G HA2 0.241 4.200 3.960 -0.002 0.000 0.243 39 G HA3 0.241 4.200 3.960 -0.002 0.000 0.243 39 G C 0.681 175.605 174.900 0.040 0.000 1.229 39 G CA 0.089 45.223 45.100 0.056 0.000 0.843 39 G HN 0.263 nan 8.290 nan 0.000 0.578 40 S N -0.658 115.056 115.700 0.023 0.000 2.663 40 S HA 0.157 4.626 4.470 -0.002 0.000 0.243 40 S C 0.602 175.196 174.600 -0.010 0.000 1.009 40 S CA -0.248 57.955 58.200 0.006 0.000 0.988 40 S CB 0.025 63.223 63.200 -0.003 0.000 0.896 40 S HN 0.790 nan 8.310 nan 0.000 0.502 41 E N 1.815 122.012 120.200 -0.006 0.000 2.391 41 E HA 0.511 4.860 4.350 -0.002 0.000 0.255 41 E C 0.463 177.056 176.600 -0.013 0.000 1.187 41 E CA 0.097 56.490 56.400 -0.012 0.000 0.941 41 E CB 0.326 30.023 29.700 -0.006 0.000 1.010 41 E HN 0.815 nan 8.360 nan 0.000 0.458 42 G N 0.338 109.129 108.800 -0.014 0.000 2.770 42 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.686 42 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.686 42 G C 0.463 175.355 174.900 -0.014 0.000 1.180 42 G CA 0.083 45.176 45.100 -0.011 0.000 0.767 42 G HN 0.801 nan 8.290 nan 0.000 0.646 43 S N 1.217 116.912 115.700 -0.008 0.000 2.383 43 S HA -0.191 4.277 4.470 -0.002 0.000 0.229 43 S C 2.401 177.002 174.600 0.002 0.000 1.030 43 S CA 1.998 60.195 58.200 -0.004 0.000 1.002 43 S CB -0.281 62.923 63.200 0.007 0.000 0.829 43 S HN 0.671 nan 8.310 nan 0.000 0.467 44 M N 1.714 121.317 119.600 0.005 0.000 2.279 44 M HA -0.015 4.463 4.480 -0.002 0.000 0.264 44 M C 1.307 177.611 176.300 0.007 0.000 1.062 44 M CA 1.040 56.347 55.300 0.012 0.000 1.099 44 M CB -0.506 32.100 32.600 0.010 0.000 1.394 44 M HN 0.381 nan 8.290 nan 0.000 0.426 45 N N -0.494 118.201 118.700 -0.009 0.000 2.392 45 N HA -0.003 4.736 4.740 -0.002 0.000 0.177 45 N C 1.515 176.994 175.510 -0.051 0.000 1.066 45 N CA 0.353 53.390 53.050 -0.021 0.000 0.895 45 N CB -0.113 38.361 38.487 -0.022 0.000 0.988 45 N HN 0.397 nan 8.380 nan 0.000 0.457 46 R N 1.746 122.210 120.500 -0.061 0.000 2.070 46 R HA -0.058 4.281 4.340 -0.002 0.000 0.232 46 R C -0.840 175.342 176.300 -0.196 0.000 1.138 46 R CA 1.518 57.549 56.100 -0.116 0.000 0.936 46 R CB -0.880 29.362 30.300 -0.097 0.000 0.839 46 R HN 0.091 nan 8.270 nan 0.000 0.429 47 P HA -0.046 nan 4.420 nan 0.000 0.219 47 P C 0.886 178.050 177.300 -0.227 0.000 1.150 47 P CA 1.443 64.353 63.100 -0.317 0.000 0.814 47 P CB -0.123 31.416 31.700 -0.268 0.000 0.787 48 T N 0.016 114.512 114.554 -0.098 0.000 2.788 48 T HA -0.078 4.271 4.350 -0.002 0.000 0.268 48 T C 1.963 176.598 174.700 -0.109 0.000 1.044 48 T CA 1.152 63.216 62.100 -0.061 0.000 1.139 48 T CB -1.004 67.856 68.868 -0.013 0.000 0.867 48 T HN -0.109 nan 8.240 nan 0.000 0.454 49 V N 1.615 121.443 119.914 -0.144 0.000 2.287 49 V HA -0.196 3.922 4.120 -0.002 0.000 0.248 49 V C 2.721 178.653 176.094 -0.270 0.000 1.053 49 V CA 1.936 64.136 62.300 -0.166 0.000 1.027 49 V CB -0.831 30.897 31.823 -0.159 0.000 0.646 49 V HN 0.447 nan 8.190 nan 0.000 0.447 50 S N -0.247 115.176 115.700 -0.462 0.000 2.368 50 S HA -0.156 4.312 4.470 -0.002 0.000 0.225 50 S C 1.998 176.392 174.600 -0.343 0.000 1.030 50 S CA 1.475 59.202 58.200 -0.788 0.000 0.999 50 S CB -0.212 62.303 63.200 -1.141 0.000 0.844 50 S HN 0.401 nan 8.310 nan 0.000 0.459 51 V N 1.801 121.590 119.914 -0.208 0.000 2.343 51 V HA -0.129 3.990 4.120 -0.002 0.000 0.247 51 V C 2.229 178.307 176.094 -0.026 0.000 1.051 51 V CA 1.413 63.675 62.300 -0.063 0.000 1.036 51 V CB -0.663 31.151 31.823 -0.015 0.000 0.654 51 V HN 0.361 nan 8.190 nan 0.000 0.451 52 L N 0.162 121.356 121.223 -0.049 0.000 2.046 52 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 52 L C 2.625 179.497 176.870 0.003 0.000 1.077 52 L CA 1.833 56.661 54.840 -0.020 0.000 0.747 52 L CB -0.710 41.333 42.059 -0.027 0.000 0.896 52 L HN 0.142 nan 8.230 nan 0.000 0.432 53 R N 0.070 120.571 120.500 0.002 0.000 2.103 53 R HA -0.148 4.190 4.340 -0.002 0.000 0.242 53 R C 2.022 178.388 176.300 0.111 0.000 1.142 53 R CA 1.458 57.609 56.100 0.086 0.000 0.960 53 R CB -1.378 29.047 30.300 0.208 0.000 0.858 53 R HN 0.498 nan 8.270 nan 0.000 0.439 54 N N 0.389 119.160 118.700 0.117 0.000 2.120 54 N HA -0.109 4.630 4.740 -0.002 0.000 0.188 54 N C 1.940 177.484 175.510 0.056 0.000 1.024 54 N CA 0.950 54.058 53.050 0.097 0.000 0.852 54 N CB -0.464 38.082 38.487 0.098 0.000 1.003 54 N HN -0.022 nan 8.380 nan 0.000 0.424 55 V N 1.680 121.619 119.914 0.041 0.000 2.332 55 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 55 V C 1.998 178.106 176.094 0.025 0.000 1.055 55 V CA 1.605 63.922 62.300 0.029 0.000 1.038 55 V CB -0.481 31.355 31.823 0.021 0.000 0.651 55 V HN 0.352 nan 8.190 nan 0.000 0.450 56 E N -0.332 119.883 120.200 0.026 0.000 2.077 56 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 56 E C 2.214 178.827 176.600 0.021 0.000 0.989 56 E CA 1.491 57.903 56.400 0.021 0.000 0.800 56 E CB -0.219 29.494 29.700 0.022 0.000 0.746 56 E HN 0.456 nan 8.360 nan 0.000 0.452 57 V N 1.332 121.263 119.914 0.029 0.000 2.358 57 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 57 V C 2.245 178.350 176.094 0.018 0.000 1.047 57 V CA 1.333 63.647 62.300 0.022 0.000 1.035 57 V CB -0.390 31.448 31.823 0.025 0.000 0.658 57 V HN 0.267 nan 8.190 nan 0.000 0.452 58 L N 0.039 121.275 121.223 0.021 0.000 2.042 58 L HA -0.229 4.109 4.340 -0.002 0.000 0.210 58 L C 2.391 179.269 176.870 0.013 0.000 1.076 58 L CA 2.093 56.944 54.840 0.018 0.000 0.749 58 L CB -0.700 41.372 42.059 0.021 0.000 0.893 58 L HN 0.396 nan 8.230 nan 0.000 0.432 59 D N 0.241 120.649 120.400 0.013 0.000 2.123 59 D HA -0.199 4.440 4.640 -0.002 0.000 0.196 59 D C 2.174 178.478 176.300 0.007 0.000 0.992 59 D CA 1.419 55.425 54.000 0.009 0.000 0.833 59 D CB 0.137 40.942 40.800 0.008 0.000 0.954 59 D HN 0.127 nan 8.370 nan 0.000 0.455 60 K N -0.307 120.097 120.400 0.007 0.000 2.057 60 K HA -0.099 4.219 4.320 -0.002 0.000 0.207 60 K C 1.912 178.515 176.600 0.005 0.000 1.049 60 K CA 1.050 57.340 56.287 0.005 0.000 0.931 60 K CB -0.114 32.389 32.500 0.005 0.000 0.714 60 K HN 0.151 nan 8.250 nan 0.000 0.440 61 N N 1.261 119.965 118.700 0.006 0.000 2.166 61 N HA -0.113 4.625 4.740 -0.002 0.000 0.186 61 N C 1.827 177.340 175.510 0.005 0.000 1.019 61 N CA 1.037 54.090 53.050 0.005 0.000 0.856 61 N CB -0.231 38.260 38.487 0.007 0.000 0.993 61 N HN 0.163 nan 8.380 nan 0.000 0.426 62 I N 0.503 121.076 120.570 0.006 0.000 2.264 62 I HA -0.185 3.984 4.170 -0.002 0.000 0.248 62 I C 2.330 178.449 176.117 0.004 0.000 1.111 62 I CA 1.278 62.582 61.300 0.006 0.000 1.382 62 I CB -0.541 37.463 38.000 0.007 0.000 1.060 62 I HN 0.159 nan 8.210 nan 0.000 0.418 63 G N 0.959 109.762 108.800 0.004 0.000 2.422 63 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.218 63 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.218 63 G C 1.684 176.585 174.900 0.002 0.000 1.146 63 G CA 0.571 45.672 45.100 0.003 0.000 0.769 63 G HN 0.326 nan 8.290 nan 0.000 0.547 64 I N 0.357 120.929 120.570 0.002 0.000 2.226 64 I HA -0.120 4.049 4.170 -0.002 0.000 0.245 64 I C 2.682 178.800 176.117 0.002 0.000 1.100 64 I CA 0.655 61.956 61.300 0.002 0.000 1.374 64 I CB -0.185 37.816 38.000 0.002 0.000 1.057 64 I HN 0.124 nan 8.210 nan 0.000 0.413 65 L N 0.549 121.774 121.223 0.003 0.000 2.046 65 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 65 L C 2.640 179.512 176.870 0.003 0.000 1.077 65 L CA 1.423 56.266 54.840 0.004 0.000 0.747 65 L CB -0.642 41.419 42.059 0.004 0.000 0.896 65 L HN 0.254 nan 8.230 nan 0.000 0.432 66 K N -0.104 120.298 120.400 0.003 0.000 2.032 66 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 66 K C 2.022 178.623 176.600 0.002 0.000 1.048 66 K CA 2.004 58.292 56.287 0.003 0.000 0.927 66 K CB -0.054 32.447 32.500 0.002 0.000 0.712 66 K HN 0.200 nan 8.250 nan 0.000 0.441 67 T N 0.009 114.564 114.554 0.002 0.000 2.708 67 T HA -0.147 4.202 4.350 -0.002 0.000 0.266 67 T C 1.950 176.651 174.700 0.002 0.000 1.037 67 T CA 1.651 63.752 62.100 0.002 0.000 1.146 67 T CB -0.327 68.542 68.868 0.001 0.000 0.865 67 T HN 0.288 nan 8.240 nan 0.000 0.435 68 S N 0.687 116.389 115.700 0.003 0.000 2.368 68 S HA -0.061 4.408 4.470 -0.002 0.000 0.225 68 S C 1.975 176.578 174.600 0.004 0.000 1.030 68 S CA 0.785 58.987 58.200 0.003 0.000 0.999 68 S CB -0.428 62.775 63.200 0.003 0.000 0.844 68 S HN 0.304 nan 8.310 nan 0.000 0.459 69 L N 1.886 123.112 121.223 0.004 0.000 2.093 69 L HA 0.067 4.405 4.340 -0.002 0.000 0.208 69 L C 2.112 178.984 176.870 0.004 0.000 1.085 69 L CA 1.922 56.764 54.840 0.004 0.000 0.755 69 L CB -0.921 41.141 42.059 0.004 0.000 0.904 69 L HN 0.334 nan 8.230 nan 0.000 0.435 70 E N -1.169 119.032 120.200 0.003 0.000 2.110 70 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 70 E C 1.919 178.521 176.600 0.002 0.000 0.988 70 E CA 1.760 58.161 56.400 0.002 0.000 0.804 70 E CB -0.178 29.523 29.700 0.001 0.000 0.745 70 E HN 0.521 nan 8.360 nan 0.000 0.458 71 T N 0.717 115.273 114.554 0.003 0.000 2.746 71 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 71 T C 1.971 176.675 174.700 0.005 0.000 1.039 71 T CA 1.153 63.255 62.100 0.004 0.000 1.142 71 T CB -0.210 68.661 68.868 0.004 0.000 0.866 71 T HN 0.254 nan 8.240 nan 0.000 0.444 72 A N 2.438 125.261 122.820 0.006 0.000 1.877 72 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 72 A C 2.255 179.843 177.584 0.008 0.000 1.186 72 A CA 1.603 53.645 52.037 0.008 0.000 0.620 72 A CB -0.668 18.337 19.000 0.008 0.000 0.822 72 A HN 0.379 nan 8.150 nan 0.000 0.443 73 N N 0.584 119.287 118.700 0.005 0.000 2.120 73 N HA -0.147 4.591 4.740 -0.002 0.000 0.188 73 N C 2.105 177.617 175.510 0.003 0.000 1.024 73 N CA 1.937 54.989 53.050 0.004 0.000 0.852 73 N CB -0.522 37.967 38.487 0.003 0.000 1.003 73 N HN 0.665 nan 8.380 nan 0.000 0.424 74 S N 0.433 116.134 115.700 0.002 0.000 2.383 74 S HA -0.069 4.399 4.470 -0.002 0.000 0.227 74 S C 1.416 176.017 174.600 0.001 0.000 1.026 74 S CA 0.955 59.155 58.200 -0.001 0.000 0.981 74 S CB -0.251 62.948 63.200 -0.001 0.000 0.818 74 S HN 0.098 nan 8.310 nan 0.000 0.472 75 D N 1.839 122.242 120.400 0.006 0.000 2.117 75 D HA 0.050 4.689 4.640 -0.002 0.000 0.197 75 D C 1.889 178.197 176.300 0.014 0.000 0.987 75 D CA 0.945 54.951 54.000 0.011 0.000 0.829 75 D CB -0.396 40.413 40.800 0.016 0.000 0.961 75 D HN 0.443 nan 8.370 nan 0.000 0.460 76 I N 0.715 121.292 120.570 0.013 0.000 2.179 76 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 76 I C 2.434 178.554 176.117 0.005 0.000 1.088 76 I CA 1.022 62.331 61.300 0.015 0.000 1.357 76 I CB -0.120 37.888 38.000 0.013 0.000 1.051 76 I HN -0.057 nan 8.210 nan 0.000 0.409 77 K N 0.478 120.877 120.400 -0.003 0.000 2.063 77 K HA -0.185 4.133 4.320 -0.002 0.000 0.208 77 K C 2.065 178.649 176.600 -0.026 0.000 1.048 77 K CA 1.927 58.207 56.287 -0.013 0.000 0.928 77 K CB -0.079 32.414 32.500 -0.012 0.000 0.713 77 K HN 0.225 nan 8.250 nan 0.000 0.442 78 T N 1.425 115.965 114.554 -0.023 0.000 2.746 78 T HA -0.126 4.223 4.350 -0.002 0.000 0.267 78 T C 1.803 176.461 174.700 -0.070 0.000 1.039 78 T CA 1.585 63.661 62.100 -0.040 0.000 1.142 78 T CB -0.157 68.698 68.868 -0.022 0.000 0.866 78 T HN 0.192 nan 8.240 nan 0.000 0.444 79 I N 0.966 121.517 120.570 -0.032 0.000 2.226 79 I HA -0.215 3.954 4.170 -0.002 0.000 0.245 79 I C 2.761 178.828 176.117 -0.082 0.000 1.100 79 I CA 1.365 62.649 61.300 -0.026 0.000 1.374 79 I CB -0.408 37.644 38.000 0.087 0.000 1.057 79 I HN 0.280 nan 8.210 nan 0.000 0.413 80 Q N 0.379 120.154 119.800 -0.041 0.000 2.181 80 Q HA -0.224 4.114 4.340 -0.002 0.000 0.205 80 Q C 1.520 177.471 176.000 -0.081 0.000 0.980 80 Q CA 1.348 57.127 55.803 -0.040 0.000 0.862 80 Q CB -0.063 28.664 28.738 -0.019 0.000 0.905 80 Q HN 0.558 nan 8.270 nan 0.000 0.429 81 E N -0.549 119.587 120.200 -0.106 0.000 2.474 81 E HA 0.101 4.450 4.350 -0.002 0.000 0.195 81 E C 1.306 177.798 176.600 -0.180 0.000 1.039 81 E CA 0.171 56.503 56.400 -0.113 0.000 0.881 81 E CB 0.374 30.025 29.700 -0.081 0.000 0.970 81 E HN 0.281 nan 8.360 nan 0.000 0.486 82 A N 0.675 123.308 122.820 -0.313 0.000 2.066 82 A HA 0.108 4.426 4.320 -0.002 0.000 0.218 82 A C 1.859 179.194 177.584 -0.416 0.000 1.157 82 A CA 0.912 52.652 52.037 -0.495 0.000 0.670 82 A CB -0.508 17.835 19.000 -1.094 0.000 0.804 82 A HN 0.329 nan 8.150 nan 0.000 0.453 83 G N -2.003 106.624 108.800 -0.288 0.000 2.176 83 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.252 83 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.252 83 G C -0.131 174.736 174.900 -0.054 0.000 1.024 83 G CA 0.170 45.185 45.100 -0.142 0.000 0.755 83 G HN 0.368 nan 8.290 nan 0.000 0.507 84 Y N -0.519 119.776 120.300 -0.008 0.000 2.702 84 Y HA 0.367 4.915 4.550 -0.003 0.000 0.336 84 Y C 1.632 177.534 175.900 0.004 0.000 1.235 84 Y CA -0.727 57.374 58.100 0.002 0.000 1.492 84 Y CB 0.340 38.808 38.460 0.013 0.000 1.308 84 Y HN 0.229 nan 8.280 nan 0.000 0.589 85 I N 6.067 126.753 120.570 0.193 0.000 2.365 85 I HA 0.215 4.384 4.170 -0.002 0.000 0.291 85 I C -1.615 174.608 176.117 0.177 0.000 1.004 85 I CA -1.869 59.500 61.300 0.115 0.000 1.311 85 I CB 0.812 38.848 38.000 0.060 0.000 1.401 85 I HN 0.510 nan 8.210 nan 0.000 0.491 86 P HA 0.200 nan 4.420 nan 0.000 0.276 86 P C -0.586 176.902 177.300 0.313 0.000 1.261 86 P CA -0.500 62.715 63.100 0.193 0.000 0.800 86 P CB 0.681 32.467 31.700 0.144 0.000 1.066 87 E N -0.011 120.281 120.200 0.154 0.000 2.436 87 E HA 0.312 4.661 4.350 -0.002 0.000 0.262 87 E C -0.279 176.260 176.600 -0.102 0.000 1.063 87 E CA -0.044 56.370 56.400 0.023 0.000 0.944 87 E CB 0.122 29.794 29.700 -0.047 0.000 0.950 87 E HN 0.535 nan 8.360 nan 0.000 0.444 88 A N 4.499 126.948 122.820 -0.618 0.000 2.271 88 A HA 0.536 4.855 4.320 -0.002 0.000 0.288 88 A C -2.203 175.008 177.584 -0.622 0.000 1.094 88 A CA -1.407 49.975 52.037 -1.091 0.000 0.828 88 A CB -0.158 17.775 19.000 -1.778 0.000 1.091 88 A HN 0.626 nan 8.150 nan 0.000 0.493 89 P HA 0.100 nan 4.420 nan 0.000 0.266 89 P C -0.703 176.462 177.300 -0.224 0.000 1.193 89 P CA 0.388 63.270 63.100 -0.365 0.000 0.770 89 P CB 0.282 31.784 31.700 -0.330 0.000 0.836 90 R N 2.562 122.999 120.500 -0.106 0.000 2.666 90 R HA 0.178 4.517 4.340 -0.002 0.000 0.275 90 R C -0.303 175.995 176.300 -0.003 0.000 1.266 90 R CA -0.117 55.952 56.100 -0.052 0.000 1.401 90 R CB 0.084 30.351 30.300 -0.055 0.000 1.145 90 R HN 0.503 nan 8.270 nan 0.000 0.581 91 D N 0.394 120.820 120.400 0.044 0.000 2.636 91 D HA 0.087 4.725 4.640 -0.002 0.000 0.270 91 D C 0.975 177.304 176.300 0.048 0.000 1.430 91 D CA -0.070 53.964 54.000 0.055 0.000 0.796 91 D CB 0.593 41.448 40.800 0.092 0.000 1.117 91 D HN 0.452 nan 8.370 nan 0.000 0.480 92 G N 0.421 109.243 108.800 0.036 0.000 2.168 92 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.263 92 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.263 92 G C -0.019 174.885 174.900 0.006 0.000 0.977 92 G CA 0.457 45.567 45.100 0.016 0.000 0.659 92 G HN 0.500 nan 8.290 nan 0.000 0.533 93 Q N -0.373 119.440 119.800 0.022 0.000 2.348 93 Q HA 0.727 5.066 4.340 -0.002 0.000 0.271 93 Q C 0.081 176.018 176.000 -0.105 0.000 1.067 93 Q CA -0.291 55.466 55.803 -0.077 0.000 0.839 93 Q CB 2.088 30.724 28.738 -0.170 0.000 1.354 93 Q HN 0.655 nan 8.270 nan 0.000 0.447 94 A N 1.708 124.419 122.820 -0.181 0.000 2.327 94 A HA 0.586 4.905 4.320 -0.002 0.000 0.283 94 A C -1.408 176.000 177.584 -0.293 0.000 1.127 94 A CA -0.112 51.851 52.037 -0.123 0.000 0.810 94 A CB 0.242 19.209 19.000 -0.056 0.000 1.066 94 A HN 0.606 nan 8.150 nan 0.000 0.492 95 Y N 0.261 120.556 120.300 -0.009 0.000 2.485 95 Y HA 0.520 5.068 4.550 -0.002 0.000 0.345 95 Y C 0.390 176.441 175.900 0.253 0.000 0.998 95 Y CA -0.629 57.533 58.100 0.103 0.000 1.059 95 Y CB 2.342 40.785 38.460 -0.028 0.000 1.234 95 Y HN 0.721 nan 8.280 nan 0.000 0.461 96 V N -0.101 120.131 119.914 0.529 0.000 3.113 96 V HA 0.773 4.892 4.120 -0.002 0.000 0.316 96 V C -0.983 175.368 176.094 0.428 0.000 1.125 96 V CA -1.303 61.257 62.300 0.432 0.000 1.026 96 V CB 2.029 33.946 31.823 0.157 0.000 1.080 96 V HN 0.689 nan 8.190 nan 0.000 0.444 97 R N 1.847 122.423 120.500 0.126 0.000 2.294 97 R HA 0.691 5.029 4.340 -0.002 0.000 0.319 97 R C -0.681 175.564 176.300 -0.092 0.000 0.984 97 R CA -0.298 55.694 56.100 -0.179 0.000 0.861 97 R CB 0.959 31.029 30.300 -0.383 0.000 1.104 97 R HN 0.999 nan 8.270 nan 0.000 0.451 98 K N 3.048 123.403 120.400 -0.074 0.000 2.565 98 K HA 0.201 4.519 4.320 -0.002 0.000 0.251 98 K C -1.225 175.358 176.600 -0.029 0.000 0.956 98 K CA -0.475 55.803 56.287 -0.015 0.000 0.809 98 K CB 1.093 33.650 32.500 0.094 0.000 1.267 98 K HN 0.653 nan 8.250 nan 0.000 0.438 99 D N 3.167 123.546 120.400 -0.035 0.000 2.701 99 D HA -0.186 4.452 4.640 -0.002 0.000 0.235 99 D C 0.562 176.828 176.300 -0.057 0.000 1.155 99 D CA 2.079 56.060 54.000 -0.031 0.000 0.649 99 D CB -1.117 39.683 40.800 -0.000 0.000 1.050 99 D HN 1.115 nan 8.370 nan 0.000 0.425 100 G N -0.282 108.454 108.800 -0.106 0.000 2.160 100 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.251 100 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.251 100 G C 0.072 174.874 174.900 -0.163 0.000 1.008 100 G CA 0.852 45.870 45.100 -0.136 0.000 0.724 100 G HN 0.545 nan 8.290 nan 0.000 0.514 101 E N -2.084 118.008 120.200 -0.180 0.000 2.429 101 E HA 0.517 4.865 4.350 -0.002 0.000 0.276 101 E C -0.935 175.561 176.600 -0.173 0.000 0.953 101 E CA -1.161 55.154 56.400 -0.141 0.000 0.787 101 E CB 1.252 30.953 29.700 0.001 0.000 1.307 101 E HN 0.223 nan 8.360 nan 0.000 0.458 102 W N 1.194 122.527 121.300 0.056 0.000 2.338 102 W HA 0.448 5.107 4.660 -0.003 0.000 0.307 102 W C -0.598 176.077 176.519 0.259 0.000 1.167 102 W CA -0.464 56.950 57.345 0.114 0.000 1.208 102 W CB 1.116 30.535 29.460 -0.068 0.000 1.228 102 W HN 0.080 nan 8.180 nan 0.000 0.499 103 V N 4.983 125.269 119.914 0.620 0.000 2.680 103 V HA 0.333 4.452 4.120 -0.002 0.000 0.309 103 V C 0.117 176.455 176.094 0.406 0.000 1.052 103 V CA -1.361 61.220 62.300 0.468 0.000 0.908 103 V CB 1.720 33.770 31.823 0.378 0.000 1.001 103 V HN 0.327 nan 8.190 nan 0.000 0.431 104 L N 3.565 124.868 121.223 0.134 0.000 2.513 104 L HA 0.027 4.366 4.340 -0.002 0.000 0.272 104 L C 1.473 178.371 176.870 0.047 0.000 1.187 104 L CA -0.055 54.680 54.840 -0.175 0.000 0.895 104 L CB 0.378 42.317 42.059 -0.200 0.000 1.147 104 L HN 0.665 nan 8.230 nan 0.000 0.483 105 L N 3.330 124.567 121.223 0.023 0.000 2.079 105 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 105 L C 2.574 179.535 176.870 0.151 0.000 1.081 105 L CA 2.241 57.184 54.840 0.172 0.000 0.752 105 L CB -0.460 41.636 42.059 0.063 0.000 0.896 105 L HN 0.887 nan 8.230 nan 0.000 0.433 106 S N -2.001 113.701 115.700 0.003 0.000 2.442 106 S HA -0.206 4.263 4.470 -0.002 0.000 0.236 106 S C 1.908 176.475 174.600 -0.055 0.000 1.007 106 S CA 1.323 59.510 58.200 -0.022 0.000 0.965 106 S CB -1.605 61.558 63.200 -0.061 0.000 0.773 106 S HN 0.708 nan 8.310 nan 0.000 0.504 107 T N -1.789 112.681 114.554 -0.140 0.000 3.007 107 T HA 0.112 4.461 4.350 -0.002 0.000 0.270 107 T C 1.077 175.508 174.700 -0.450 0.000 1.107 107 T CA 0.489 62.393 62.100 -0.326 0.000 1.118 107 T CB -0.710 67.877 68.868 -0.468 0.000 0.889 107 T HN 0.483 nan 8.240 nan 0.000 0.506 108 F N 0.574 120.521 119.950 -0.005 0.000 2.731 108 F HA 0.500 5.025 4.527 -0.002 0.000 0.298 108 F C 1.030 176.829 175.800 -0.002 0.000 1.106 108 F CA -0.673 57.328 58.000 0.001 0.000 1.329 108 F CB 0.155 39.160 39.000 0.007 0.000 1.100 108 F HN 0.068 nan 8.300 nan 0.000 0.592 109 L N 0.000 121.299 121.223 0.126 0.000 2.949 109 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 109 L CA 0.000 54.886 54.840 0.076 0.000 0.813 109 L CB 0.000 42.093 42.059 0.056 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502