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 2g3a_1_A DATA FIRST_RESID 2 DATA SEQUENCE NFVLSDVADA EAEKAIRDPL VAYNLARFGE SDKRDLNITI RNDDNSVTGG DATA SEQUENCE LVGHTARGWL YVQLLFVPEA XRGQGIAPKL LAXAEEEARK RGCXGAYIDT DATA SEQUENCE XNPDALRTYE RYGFTKIGSL GPLSSGQSIT WLEKRF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.455 175.510 -0.092 0.000 1.280 2 N CA 0.000 53.059 53.050 0.015 0.000 0.885 2 N CB 0.000 38.489 38.487 0.004 0.000 1.341 3 F N 1.499 121.446 119.950 -0.005 0.000 2.361 3 F HA 0.489 5.018 4.527 0.002 0.000 0.364 3 F C -0.040 175.758 175.800 -0.004 0.000 1.120 3 F CA -0.824 57.173 58.000 -0.005 0.000 1.102 3 F CB 1.124 40.120 39.000 -0.006 0.000 1.183 3 F HN 0.062 nan 8.300 nan 0.000 0.476 4 V N 5.522 125.500 119.914 0.106 0.000 2.357 4 V HA 0.293 4.414 4.120 0.002 0.000 0.284 4 V C -0.364 175.766 176.094 0.060 0.000 1.018 4 V CA -0.786 61.553 62.300 0.065 0.000 0.841 4 V CB 1.527 33.363 31.823 0.022 0.000 0.991 4 V HN 0.491 nan 8.190 nan 0.000 0.437 5 L N 4.699 125.957 121.223 0.058 0.000 2.326 5 L HA 0.755 5.097 4.340 0.002 0.000 0.278 5 L C 0.140 177.028 176.870 0.029 0.000 1.092 5 L CA 1.054 55.921 54.840 0.045 0.000 0.810 5 L CB 1.579 43.663 42.059 0.041 0.000 1.153 5 L HN 0.729 nan 8.230 nan 0.000 0.439 6 S N 1.927 117.641 115.700 0.024 0.000 2.564 6 S HA 0.537 5.008 4.470 0.002 0.000 0.274 6 S C -0.722 173.888 174.600 0.016 0.000 1.124 6 S CA -0.343 57.868 58.200 0.017 0.000 0.869 6 S CB 1.265 64.473 63.200 0.013 0.000 1.105 6 S HN 0.807 nan 8.310 nan 0.000 0.472 7 D N 1.823 122.231 120.400 0.013 0.000 2.571 7 D HA 0.180 4.821 4.640 0.002 0.000 0.239 7 D C 0.227 176.533 176.300 0.010 0.000 1.267 7 D CA -0.063 53.944 54.000 0.012 0.000 0.823 7 D CB -0.044 40.763 40.800 0.012 0.000 1.056 7 D HN 0.380 nan 8.370 nan 0.000 0.494 8 V N -2.356 117.563 119.914 0.009 0.000 2.628 8 V HA 0.895 5.017 4.120 0.002 0.000 0.306 8 V C 0.369 176.467 176.094 0.007 0.000 1.045 8 V CA -1.236 61.069 62.300 0.007 0.000 0.905 8 V CB 1.281 33.107 31.823 0.006 0.000 0.997 8 V HN 0.215 nan 8.190 nan 0.000 0.436 9 A N 2.386 125.210 122.820 0.007 0.000 2.498 9 A HA 0.520 4.841 4.320 0.002 0.000 0.239 9 A C -0.034 177.553 177.584 0.005 0.000 1.068 9 A CA 0.491 52.532 52.037 0.007 0.000 0.766 9 A CB -0.026 18.978 19.000 0.006 0.000 1.003 9 A HN 1.105 nan 8.150 nan 0.000 0.497 10 D N 1.009 121.412 120.400 0.005 0.000 2.365 10 D HA 0.493 5.135 4.640 0.002 0.000 0.235 10 D C 0.640 176.942 176.300 0.002 0.000 1.368 10 D CA 0.282 54.284 54.000 0.003 0.000 1.001 10 D CB 1.154 41.955 40.800 0.001 0.000 1.364 10 D HN 0.453 nan 8.370 nan 0.000 0.577 11 A N 3.278 126.099 122.820 0.002 0.000 1.877 11 A HA -0.160 4.161 4.320 0.002 0.000 0.216 11 A C 1.738 179.323 177.584 0.001 0.000 1.186 11 A CA 1.490 53.528 52.037 0.003 0.000 0.620 11 A CB -0.205 18.797 19.000 0.003 0.000 0.822 11 A HN 0.540 nan 8.150 nan 0.000 0.443 12 E N -0.187 120.013 120.200 -0.001 0.000 2.106 12 E HA 0.027 4.379 4.350 0.002 0.000 0.192 12 E C 2.197 178.794 176.600 -0.005 0.000 0.984 12 E CA 1.193 57.592 56.400 -0.002 0.000 0.806 12 E CB -0.342 29.356 29.700 -0.003 0.000 0.750 12 E HN 0.590 nan 8.360 nan 0.000 0.458 13 A N 0.816 123.633 122.820 -0.005 0.000 1.897 13 A HA -0.187 4.134 4.320 0.002 0.000 0.215 13 A C 1.956 179.536 177.584 -0.007 0.000 1.181 13 A CA 1.371 53.403 52.037 -0.009 0.000 0.620 13 A CB -0.351 18.644 19.000 -0.008 0.000 0.821 13 A HN 0.158 nan 8.150 nan 0.000 0.443 14 E N -0.457 119.742 120.200 -0.002 0.000 2.110 14 E HA -0.197 4.154 4.350 0.002 0.000 0.193 14 E C 2.061 178.662 176.600 0.002 0.000 0.988 14 E CA 1.291 57.692 56.400 0.002 0.000 0.804 14 E CB -0.104 29.599 29.700 0.006 0.000 0.745 14 E HN 0.639 nan 8.360 nan 0.000 0.458 15 K N 0.738 121.138 120.400 0.001 0.000 2.057 15 K HA -0.111 4.210 4.320 0.002 0.000 0.207 15 K C 2.015 178.615 176.600 0.000 0.000 1.049 15 K CA 1.140 57.429 56.287 0.002 0.000 0.931 15 K CB -0.071 32.430 32.500 0.002 0.000 0.714 15 K HN 0.058 nan 8.250 nan 0.000 0.440 16 A N 0.535 123.352 122.820 -0.005 0.000 2.121 16 A HA -0.041 4.280 4.320 0.002 0.000 0.218 16 A C 1.832 179.409 177.584 -0.012 0.000 1.154 16 A CA 1.020 53.052 52.037 -0.009 0.000 0.679 16 A CB -0.333 18.658 19.000 -0.016 0.000 0.795 16 A HN 0.343 nan 8.150 nan 0.000 0.458 17 I N -2.246 118.318 120.570 -0.010 0.000 2.810 17 I HA -0.001 4.170 4.170 0.002 0.000 0.262 17 I C 2.522 178.639 176.117 -0.000 0.000 1.131 17 I CA 0.442 61.736 61.300 -0.011 0.000 1.453 17 I CB -0.218 37.775 38.000 -0.012 0.000 1.161 17 I HN 0.262 nan 8.210 nan 0.000 0.444 18 R N 1.256 121.759 120.500 0.006 0.000 2.073 18 R HA -0.185 4.156 4.340 0.002 0.000 0.234 18 R C 1.802 178.116 176.300 0.023 0.000 1.134 18 R CA 2.007 58.115 56.100 0.015 0.000 0.952 18 R CB -0.111 30.197 30.300 0.013 0.000 0.850 18 R HN 0.238 nan 8.270 nan 0.000 0.433 19 D N 0.192 120.602 120.400 0.018 0.000 2.092 19 D HA -0.133 4.509 4.640 0.002 0.000 0.193 19 D C -0.931 175.391 176.300 0.036 0.000 0.994 19 D CA 1.466 55.480 54.000 0.024 0.000 0.828 19 D CB -1.348 39.462 40.800 0.016 0.000 0.963 19 D HN 0.340 nan 8.370 nan 0.000 0.450 20 P HA -0.089 nan 4.420 nan 0.000 0.221 20 P C 1.830 179.179 177.300 0.081 0.000 1.150 20 P CA 0.693 63.821 63.100 0.047 0.000 0.800 20 P CB 0.107 31.821 31.700 0.022 0.000 0.787 21 L N 0.081 121.342 121.223 0.063 0.000 2.056 21 L HA -0.076 4.266 4.340 0.002 0.000 0.207 21 L C 2.373 179.336 176.870 0.155 0.000 1.078 21 L CA 1.587 56.482 54.840 0.091 0.000 0.749 21 L CB -1.262 40.823 42.059 0.043 0.000 0.901 21 L HN -0.253 nan 8.230 nan 0.000 0.433 22 V N 0.319 120.295 119.914 0.104 0.000 2.343 22 V HA -0.299 3.822 4.120 0.002 0.000 0.247 22 V C 2.829 178.988 176.094 0.107 0.000 1.051 22 V CA 1.692 64.052 62.300 0.100 0.000 1.036 22 V CB -1.511 30.349 31.823 0.060 0.000 0.654 22 V HN 0.605 nan 8.190 nan 0.000 0.451 23 A N -0.956 121.921 122.820 0.096 0.000 1.902 23 A HA -0.264 4.057 4.320 0.002 0.000 0.217 23 A C 2.168 179.805 177.584 0.087 0.000 1.181 23 A CA 2.026 54.109 52.037 0.076 0.000 0.623 23 A CB -0.789 18.247 19.000 0.060 0.000 0.818 23 A HN 0.654 nan 8.150 nan 0.000 0.443 24 Y N 1.384 121.693 120.300 0.014 0.000 2.128 24 Y HA -0.250 4.301 4.550 0.002 0.000 0.284 24 Y C 2.186 178.090 175.900 0.006 0.000 1.154 24 Y CA 2.234 60.334 58.100 -0.000 0.000 1.149 24 Y CB -0.206 38.260 38.460 0.011 0.000 0.976 24 Y HN 0.326 nan 8.280 nan 0.000 0.505 25 N N 0.418 119.245 118.700 0.213 0.000 2.188 25 N HA -0.162 4.580 4.740 0.002 0.000 0.184 25 N C 1.833 177.417 175.510 0.122 0.000 1.018 25 N CA 1.340 54.549 53.050 0.265 0.000 0.858 25 N CB -0.692 38.011 38.487 0.360 0.000 0.989 25 N HN 0.440 nan 8.380 nan 0.000 0.426 26 L N 1.091 122.351 121.223 0.062 0.000 2.012 26 L HA -0.062 4.279 4.340 0.002 0.000 0.210 26 L C 2.033 178.867 176.870 -0.060 0.000 1.073 26 L CA 1.746 56.601 54.840 0.024 0.000 0.748 26 L CB -0.883 41.191 42.059 0.024 0.000 0.891 26 L HN 0.128 nan 8.230 nan 0.000 0.431 27 A N -0.612 122.126 122.820 -0.136 0.000 1.930 27 A HA -0.212 4.109 4.320 0.002 0.000 0.217 27 A C 2.549 179.949 177.584 -0.306 0.000 1.175 27 A CA 1.818 53.739 52.037 -0.194 0.000 0.627 27 A CB -0.558 18.320 19.000 -0.204 0.000 0.815 27 A HN 0.548 nan 8.150 nan 0.000 0.443 28 R N -2.356 117.837 120.500 -0.512 0.000 2.128 28 R HA 0.109 4.451 4.340 0.002 0.000 0.211 28 R C 0.652 176.556 176.300 -0.659 0.000 1.067 28 R CA 1.054 56.694 56.100 -0.766 0.000 1.010 28 R CB -0.030 29.462 30.300 -1.346 0.000 0.922 28 R HN 0.438 nan 8.270 nan 0.000 0.457 29 F N 0.021 119.908 119.950 -0.105 0.000 2.682 29 F HA 0.442 4.970 4.527 0.002 0.000 0.308 29 F C 0.902 176.685 175.800 -0.028 0.000 1.093 29 F CA 0.325 58.295 58.000 -0.050 0.000 1.244 29 F CB 0.983 39.966 39.000 -0.028 0.000 1.052 29 F HN 0.267 nan 8.300 nan 0.000 0.573 30 G N 0.888 109.736 108.800 0.079 0.000 2.782 30 G HA2 -0.229 3.732 3.960 0.002 0.000 0.228 30 G HA3 -0.229 3.732 3.960 0.002 0.000 0.228 30 G C -0.375 174.570 174.900 0.076 0.000 1.372 30 G CA -0.980 44.154 45.100 0.057 0.000 0.862 30 G HN 0.217 nan 8.290 nan 0.000 0.547 31 E N 0.127 120.362 120.200 0.059 0.000 2.452 31 E HA 0.274 4.625 4.350 0.002 0.000 0.261 31 E C 1.723 178.370 176.600 0.077 0.000 0.987 31 E CA 0.540 56.976 56.400 0.060 0.000 0.926 31 E CB 0.649 30.378 29.700 0.049 0.000 0.934 31 E HN 0.805 nan 8.360 nan 0.000 0.452 32 S N 2.518 118.265 115.700 0.079 0.000 2.446 32 S HA -0.088 4.384 4.470 0.002 0.000 0.225 32 S C 0.455 175.113 174.600 0.096 0.000 1.016 32 S CA 0.253 58.508 58.200 0.090 0.000 0.943 32 S CB 0.186 63.437 63.200 0.085 0.000 0.786 32 S HN 0.629 nan 8.310 nan 0.000 0.508 33 D N 1.206 121.653 120.400 0.080 0.000 2.751 33 D HA -0.154 4.487 4.640 0.002 0.000 0.233 33 D C -0.120 176.237 176.300 0.095 0.000 1.149 33 D CA 0.906 54.953 54.000 0.079 0.000 0.682 33 D CB -1.326 39.522 40.800 0.081 0.000 1.068 33 D HN 0.653 nan 8.370 nan 0.000 0.429 34 K N 0.758 121.210 120.400 0.087 0.000 2.472 34 K HA 0.104 4.425 4.320 0.002 0.000 0.280 34 K C 0.304 176.951 176.600 0.078 0.000 1.028 34 K CA 0.272 56.613 56.287 0.089 0.000 1.045 34 K CB 0.616 33.127 32.500 0.018 0.000 0.902 34 K HN 0.126 nan 8.250 nan 0.000 0.478 35 R N 4.024 124.596 120.500 0.119 0.000 2.510 35 R HA 0.127 4.468 4.340 0.002 0.000 0.287 35 R C -1.177 175.205 176.300 0.136 0.000 1.084 35 R CA -0.728 55.433 56.100 0.102 0.000 0.934 35 R CB 1.027 31.382 30.300 0.092 0.000 1.201 35 R HN 0.696 nan 8.270 nan 0.000 0.431 36 D N 3.262 123.725 120.400 0.104 0.000 2.419 36 D HA 0.068 4.709 4.640 0.002 0.000 0.236 36 D C -0.324 176.036 176.300 0.100 0.000 1.165 36 D CA 0.484 54.554 54.000 0.117 0.000 0.882 36 D CB 1.187 42.031 40.800 0.073 0.000 1.201 36 D HN 0.388 nan 8.370 nan 0.000 0.443 37 L N 2.291 123.571 121.223 0.094 0.000 2.568 37 L HA 0.238 4.579 4.340 0.002 0.000 0.262 37 L C -1.472 175.417 176.870 0.032 0.000 0.980 37 L CA -0.606 54.269 54.840 0.057 0.000 0.882 37 L CB 0.700 42.793 42.059 0.056 0.000 1.198 37 L HN 0.191 nan 8.230 nan 0.000 0.425 38 N N 5.318 124.033 118.700 0.025 0.000 2.272 38 N HA 0.666 5.407 4.740 0.002 0.000 0.305 38 N C -1.156 174.358 175.510 0.008 0.000 1.103 38 N CA -0.357 52.701 53.050 0.013 0.000 0.791 38 N CB 2.888 41.386 38.487 0.018 0.000 1.356 38 N HN 0.423 nan 8.380 nan 0.000 0.486 39 I N 0.716 121.287 120.570 0.002 0.000 2.468 39 I HA 0.218 4.389 4.170 0.002 0.000 0.285 39 I C -0.133 175.990 176.117 0.009 0.000 1.039 39 I CA -0.621 60.680 61.300 0.003 0.000 1.074 39 I CB 1.869 39.867 38.000 -0.005 0.000 1.228 39 I HN 0.433 nan 8.210 nan 0.000 0.436 40 T N 4.256 118.818 114.554 0.013 0.000 2.829 40 T HA 0.680 5.031 4.350 0.002 0.000 0.282 40 T C -0.229 174.482 174.700 0.019 0.000 0.990 40 T CA -0.625 61.487 62.100 0.019 0.000 1.028 40 T CB 1.487 70.365 68.868 0.018 0.000 0.951 40 T HN 0.279 nan 8.240 nan 0.000 0.460 41 I N 3.063 123.649 120.570 0.027 0.000 2.304 41 I HA 0.386 4.558 4.170 0.002 0.000 0.291 41 I C 0.549 176.682 176.117 0.027 0.000 1.018 41 I CA -0.657 60.657 61.300 0.024 0.000 1.260 41 I CB 0.753 38.770 38.000 0.028 0.000 1.390 41 I HN 0.460 nan 8.210 nan 0.000 0.475 42 R N 5.711 126.222 120.500 0.019 0.000 2.534 42 R HA 0.344 4.686 4.340 0.002 0.000 0.301 42 R C -0.246 176.063 176.300 0.014 0.000 0.961 42 R CA -0.727 55.384 56.100 0.017 0.000 0.871 42 R CB 1.864 32.172 30.300 0.013 0.000 1.170 42 R HN 0.714 nan 8.270 nan 0.000 0.446 43 N N 1.014 119.723 118.700 0.015 0.000 2.328 43 N HA -0.001 4.741 4.740 0.002 0.000 0.277 43 N C -0.289 175.227 175.510 0.009 0.000 1.286 43 N CA -0.779 52.279 53.050 0.012 0.000 0.949 43 N CB 0.569 39.064 38.487 0.014 0.000 1.136 43 N HN 0.359 nan 8.380 nan 0.000 0.550 44 D N -0.329 120.075 120.400 0.007 0.000 2.218 44 D HA -0.135 4.507 4.640 0.002 0.000 0.204 44 D C 0.318 176.622 176.300 0.006 0.000 0.976 44 D CA 1.316 55.320 54.000 0.006 0.000 0.853 44 D CB -0.456 40.347 40.800 0.005 0.000 0.939 44 D HN 0.651 nan 8.370 nan 0.000 0.481 45 D N -1.482 118.922 120.400 0.006 0.000 2.427 45 D HA 0.069 4.711 4.640 0.002 0.000 0.224 45 D C 0.317 176.621 176.300 0.006 0.000 1.157 45 D CA -0.365 53.638 54.000 0.006 0.000 0.828 45 D CB -0.243 40.560 40.800 0.005 0.000 0.974 45 D HN -0.112 nan 8.370 nan 0.000 0.498 46 N N -0.993 117.711 118.700 0.007 0.000 2.909 46 N HA -0.214 4.527 4.740 0.002 0.000 0.242 46 N C -0.982 174.533 175.510 0.009 0.000 0.975 46 N CA 0.881 53.936 53.050 0.007 0.000 0.921 46 N CB -1.469 37.021 38.487 0.006 0.000 1.112 46 N HN 0.186 nan 8.380 nan 0.000 0.581 47 S N -0.152 115.554 115.700 0.010 0.000 2.549 47 S HA 0.315 4.787 4.470 0.002 0.000 0.279 47 S C 0.282 174.891 174.600 0.016 0.000 1.321 47 S CA -0.473 57.734 58.200 0.011 0.000 1.054 47 S CB 1.232 64.439 63.200 0.010 0.000 0.899 47 S HN 0.204 nan 8.310 nan 0.000 0.497 48 V N 4.362 124.285 119.914 0.015 0.000 2.470 48 V HA 0.125 4.246 4.120 0.002 0.000 0.276 48 V C 1.491 177.606 176.094 0.035 0.000 1.040 48 V CA 0.286 62.600 62.300 0.024 0.000 1.008 48 V CB 0.524 32.357 31.823 0.017 0.000 0.990 48 V HN 1.131 nan 8.190 nan 0.000 0.477 49 T N 0.776 115.366 114.554 0.060 0.000 3.001 49 T HA 0.538 4.890 4.350 0.002 0.000 0.251 49 T C 0.687 175.506 174.700 0.199 0.000 1.040 49 T CA 0.425 62.585 62.100 0.099 0.000 0.985 49 T CB 0.651 69.570 68.868 0.084 0.000 1.011 49 T HN 1.100 nan 8.240 nan 0.000 0.509 50 G N -1.218 107.686 108.800 0.173 0.000 2.325 50 G HA2 0.582 4.543 3.960 0.002 0.000 0.295 50 G HA3 0.582 4.543 3.960 0.002 0.000 0.295 50 G C -0.336 174.647 174.900 0.138 0.000 1.274 50 G CA -0.125 45.142 45.100 0.278 0.000 0.857 50 G HN 1.150 nan 8.290 nan 0.000 0.499 51 G N -1.587 107.286 108.800 0.122 0.000 2.278 51 G HA2 0.511 4.472 3.960 0.002 0.000 0.265 51 G HA3 0.511 4.472 3.960 0.002 0.000 0.265 51 G C -1.762 173.161 174.900 0.038 0.000 1.329 51 G CA 0.064 45.196 45.100 0.054 0.000 1.017 51 G HN 1.770 nan 8.290 nan 0.000 0.472 52 L N -0.143 121.084 121.223 0.006 0.000 2.408 52 L HA 0.831 5.172 4.340 0.002 0.000 0.268 52 L C -0.924 175.930 176.870 -0.028 0.000 0.986 52 L CA -1.037 53.788 54.840 -0.026 0.000 0.820 52 L CB 2.079 44.106 42.059 -0.053 0.000 1.303 52 L HN 0.619 nan 8.230 nan 0.000 0.411 53 V N 4.577 124.462 119.914 -0.048 0.000 2.487 53 V HA 0.943 5.065 4.120 0.002 0.000 0.298 53 V C 0.340 176.385 176.094 -0.081 0.000 1.028 53 V CA 0.139 62.418 62.300 -0.035 0.000 0.860 53 V CB 0.999 32.815 31.823 -0.013 0.000 0.991 53 V HN 0.992 nan 8.190 nan 0.000 0.427 54 G N 3.215 111.992 108.800 -0.038 0.000 2.650 54 G HA2 0.757 4.718 3.960 0.002 0.000 0.310 54 G HA3 0.757 4.718 3.960 0.002 0.000 0.310 54 G C -1.323 173.635 174.900 0.096 0.000 1.270 54 G CA -0.361 44.695 45.100 -0.073 0.000 0.810 54 G HN 1.002 nan 8.290 nan 0.000 0.493 55 H N -1.862 117.238 119.070 0.050 0.000 2.987 55 H HA 0.629 5.186 4.556 0.002 0.000 0.316 55 H C -1.340 174.070 175.328 0.137 0.000 1.380 55 H CA -0.172 55.933 56.048 0.094 0.000 1.160 55 H CB 1.166 30.994 29.762 0.111 0.000 1.865 55 H HN 0.867 nan 8.280 nan 0.000 0.521 56 T N -0.124 114.588 114.554 0.262 0.000 2.823 56 T HA 0.829 5.181 4.350 0.002 0.000 0.279 56 T C -0.218 174.680 174.700 0.329 0.000 0.998 56 T CA -0.373 61.871 62.100 0.240 0.000 0.994 56 T CB 1.616 70.590 68.868 0.175 0.000 0.960 56 T HN 0.981 nan 8.240 nan 0.000 0.448 57 A N 2.920 125.941 122.820 0.334 0.000 2.540 57 A HA 0.726 5.048 4.320 0.002 0.000 0.297 57 A C 0.236 177.976 177.584 0.259 0.000 1.056 57 A CA -1.138 51.069 52.037 0.284 0.000 0.700 57 A CB 0.912 20.104 19.000 0.321 0.000 1.280 57 A HN 0.898 nan 8.150 nan 0.000 0.398 58 R N 0.958 121.574 120.500 0.194 0.000 3.516 58 R HA -0.235 4.106 4.340 0.002 0.000 0.271 58 R C 1.129 177.594 176.300 0.273 0.000 1.098 58 R CA 1.443 57.654 56.100 0.185 0.000 0.732 58 R CB -1.930 28.451 30.300 0.135 0.000 1.152 58 R HN 2.606 nan 8.270 nan 0.000 0.455 59 G N -2.504 106.428 108.800 0.220 0.000 2.176 59 G HA2 -0.294 3.667 3.960 0.002 0.000 0.253 59 G HA3 -0.294 3.667 3.960 0.002 0.000 0.253 59 G C -0.366 174.534 174.900 -0.001 0.000 0.979 59 G CA 0.304 45.478 45.100 0.124 0.000 0.641 59 G HN 0.333 nan 8.290 nan 0.000 0.530 60 W N -0.537 120.810 121.300 0.079 0.000 2.785 60 W HA 0.726 5.387 4.660 0.002 0.000 0.333 60 W C -0.130 176.477 176.519 0.147 0.000 1.062 60 W CA -1.224 56.179 57.345 0.097 0.000 1.233 60 W CB 1.290 30.839 29.460 0.149 0.000 1.413 60 W HN 0.218 nan 8.180 nan 0.000 0.489 61 L N 4.452 125.860 121.223 0.309 0.000 2.319 61 L HA 0.364 4.705 4.340 0.002 0.000 0.280 61 L C -1.097 175.861 176.870 0.146 0.000 1.099 61 L CA -0.413 54.551 54.840 0.207 0.000 0.828 61 L CB -0.126 42.060 42.059 0.211 0.000 1.150 61 L HN 0.396 nan 8.230 nan 0.000 0.442 62 Y N 5.114 125.230 120.300 -0.306 0.000 2.328 62 Y HA 0.555 5.107 4.550 0.004 0.000 0.337 62 Y C -0.904 174.737 175.900 -0.433 0.000 0.966 62 Y CA -1.096 56.601 58.100 -0.672 0.000 1.136 62 Y CB 1.416 39.339 38.460 -0.895 0.000 1.170 62 Y HN 0.386 nan 8.280 nan 0.000 0.470 63 V N 7.975 127.355 119.914 -0.891 0.000 2.368 63 V HA 0.118 4.239 4.120 0.002 0.000 0.266 63 V C 0.813 176.197 176.094 -1.183 0.000 1.045 63 V CA 0.005 61.846 62.300 -0.765 0.000 0.899 63 V CB 1.232 32.757 31.823 -0.497 0.000 1.006 63 V HN 0.949 nan 8.190 nan 0.000 0.470 64 Q N 4.753 124.046 119.800 -0.845 0.000 2.134 64 Q HA 0.219 4.560 4.340 0.002 0.000 0.195 64 Q C -0.105 175.740 176.000 -0.257 0.000 0.958 64 Q CA 0.853 56.309 55.803 -0.577 0.000 0.840 64 Q CB 0.433 29.074 28.738 -0.162 0.000 0.918 64 Q HN 0.665 nan 8.270 nan 0.000 0.467 65 L N 0.983 122.097 121.223 -0.181 0.000 2.422 65 L HA 0.574 4.915 4.340 0.002 0.000 0.264 65 L C -1.195 175.639 176.870 -0.060 0.000 0.984 65 L CA -0.738 54.055 54.840 -0.079 0.000 0.819 65 L CB 2.481 44.524 42.059 -0.027 0.000 1.330 65 L HN 0.054 nan 8.230 nan 0.000 0.410 66 L N 2.662 123.887 121.223 0.003 0.000 2.516 66 L HA 0.584 4.925 4.340 0.002 0.000 0.267 66 L C -1.952 174.992 176.870 0.123 0.000 0.957 66 L CA -0.340 54.520 54.840 0.033 0.000 0.860 66 L CB 2.157 44.216 42.059 0.001 0.000 1.265 66 L HN 0.540 nan 8.230 nan 0.000 0.403 67 F N 5.393 125.324 119.950 -0.032 0.000 2.539 67 F HA 0.673 5.199 4.527 -0.001 0.000 0.318 67 F C -1.371 174.415 175.800 -0.023 0.000 1.135 67 F CA -0.580 57.404 58.000 -0.026 0.000 0.915 67 F CB 1.770 40.755 39.000 -0.024 0.000 1.176 67 F HN 0.061 nan 8.300 nan 0.000 0.440 68 V N 7.556 127.015 119.914 -0.760 0.000 2.398 68 V HA 0.414 4.535 4.120 0.002 0.000 0.286 68 V C -2.115 173.425 176.094 -0.923 0.000 1.026 68 V CA -2.033 59.916 62.300 -0.585 0.000 0.868 68 V CB 1.365 32.991 31.823 -0.328 0.000 0.982 68 V HN 0.629 nan 8.190 nan 0.000 0.443 69 P HA 0.054 nan 4.420 nan 0.000 0.267 69 P C 0.937 178.124 177.300 -0.189 0.000 1.200 69 P CA 0.126 63.103 63.100 -0.205 0.000 0.772 69 P CB 0.771 32.475 31.700 0.008 0.000 0.855 70 E N 2.156 122.304 120.200 -0.086 0.000 2.114 70 E HA -0.219 4.133 4.350 0.002 0.000 0.199 70 E C 0.812 177.379 176.600 -0.055 0.000 1.008 70 E CA 0.995 57.356 56.400 -0.065 0.000 0.810 70 E CB -0.119 29.581 29.700 -0.000 0.000 0.739 70 E HN 0.612 nan 8.360 nan 0.000 0.456 74 G N 1.012 109.779 108.800 -0.056 0.000 2.221 74 G HA2 -0.310 3.651 3.960 0.002 0.000 0.265 74 G HA3 -0.310 3.651 3.960 0.002 0.000 0.265 74 G C 0.095 174.978 174.900 -0.028 0.000 1.041 74 G CA 0.757 45.835 45.100 -0.038 0.000 0.807 74 G HN 0.535 nan 8.290 nan 0.000 0.502 75 Q N -1.470 118.313 119.800 -0.029 0.000 2.023 75 Q HA 0.440 4.782 4.340 0.002 0.000 0.221 75 Q C 1.488 177.481 176.000 -0.012 0.000 0.806 75 Q CA 0.255 56.046 55.803 -0.020 0.000 1.052 75 Q CB 0.960 29.684 28.738 -0.024 0.000 1.229 75 Q HN 1.511 nan 8.270 nan 0.000 0.440 76 G N 1.280 110.076 108.800 -0.007 0.000 2.179 76 G HA2 -0.278 3.684 3.960 0.002 0.000 0.257 76 G HA3 -0.278 3.684 3.960 0.002 0.000 0.257 76 G C 0.714 175.616 174.900 0.002 0.000 1.010 76 G CA 0.492 45.598 45.100 0.010 0.000 0.736 76 G HN 0.370 nan 8.290 nan 0.000 0.513 77 I N 0.369 120.927 120.570 -0.021 0.000 2.333 77 I HA 0.002 4.173 4.170 0.002 0.000 0.246 77 I C 3.081 179.177 176.117 -0.035 0.000 1.106 77 I CA 1.760 63.042 61.300 -0.030 0.000 1.411 77 I CB -1.629 36.340 38.000 -0.051 0.000 1.082 77 I HN 0.352 nan 8.210 nan 0.000 0.420 78 A N 1.850 124.644 122.820 -0.042 0.000 1.877 78 A HA -0.110 4.212 4.320 0.002 0.000 0.216 78 A C 0.149 177.711 177.584 -0.038 0.000 1.186 78 A CA 1.673 53.688 52.037 -0.037 0.000 0.620 78 A CB -2.050 16.932 19.000 -0.029 0.000 0.822 78 A HN 0.278 nan 8.150 nan 0.000 0.443 79 P HA -0.165 nan 4.420 nan 0.000 0.218 79 P C 1.481 178.787 177.300 0.011 0.000 1.148 79 P CA 1.652 64.765 63.100 0.022 0.000 0.822 79 P CB -0.031 31.763 31.700 0.158 0.000 0.784 80 K N -0.000 120.409 120.400 0.015 0.000 2.057 80 K HA -0.112 4.209 4.320 0.002 0.000 0.207 80 K C 1.967 178.558 176.600 -0.015 0.000 1.049 80 K CA 1.163 57.459 56.287 0.015 0.000 0.931 80 K CB -0.645 31.860 32.500 0.008 0.000 0.714 80 K HN 0.056 nan 8.250 nan 0.000 0.440 81 L N 0.927 122.125 121.223 -0.041 0.000 2.046 81 L HA -0.197 4.144 4.340 0.002 0.000 0.208 81 L C 2.405 179.220 176.870 -0.091 0.000 1.077 81 L CA 1.079 55.886 54.840 -0.054 0.000 0.747 81 L CB -0.412 41.615 42.059 -0.054 0.000 0.896 81 L HN 0.216 nan 8.230 nan 0.000 0.432 82 L N -0.415 120.700 121.223 -0.180 0.000 2.083 82 L HA -0.110 4.232 4.340 0.002 0.000 0.209 82 L C 1.787 178.557 176.870 -0.166 0.000 1.083 82 L CA 0.442 55.092 54.840 -0.316 0.000 0.752 82 L CB -0.673 40.901 42.059 -0.808 0.000 0.899 82 L HN 0.230 nan 8.230 nan 0.000 0.433 86 E N 0.779 120.980 120.200 0.002 0.000 2.051 86 E HA -0.242 4.109 4.350 0.002 0.000 0.192 86 E C 1.741 178.206 176.600 -0.224 0.000 0.991 86 E CA 1.576 57.916 56.400 -0.101 0.000 0.799 86 E CB -0.144 29.504 29.700 -0.086 0.000 0.748 86 E HN 0.662 nan 8.360 nan 0.000 0.449 87 E N 0.159 120.279 120.200 -0.134 0.000 2.070 87 E HA -0.302 4.049 4.350 0.002 0.000 0.197 87 E C 2.008 178.553 176.600 -0.093 0.000 1.004 87 E CA 1.676 58.002 56.400 -0.124 0.000 0.805 87 E CB -0.073 29.586 29.700 -0.069 0.000 0.744 87 E HN 0.171 nan 8.360 nan 0.000 0.451 88 E N 0.354 120.525 120.200 -0.049 0.000 2.072 88 E HA -0.108 4.243 4.350 0.002 0.000 0.191 88 E C 1.709 178.309 176.600 0.000 0.000 0.985 88 E CA 1.470 57.860 56.400 -0.017 0.000 0.801 88 E CB -0.368 29.334 29.700 0.003 0.000 0.750 88 E HN 0.340 nan 8.360 nan 0.000 0.452 89 A N 0.756 123.584 122.820 0.014 0.000 1.902 89 A HA -0.159 4.162 4.320 0.002 0.000 0.217 89 A C 2.246 179.872 177.584 0.070 0.000 1.181 89 A CA 1.625 53.718 52.037 0.094 0.000 0.623 89 A CB -0.477 18.664 19.000 0.234 0.000 0.818 89 A HN 0.220 nan 8.150 nan 0.000 0.443 90 R N -0.219 120.224 120.500 -0.095 0.000 2.081 90 R HA -0.097 4.244 4.340 0.002 0.000 0.235 90 R C 2.192 178.467 176.300 -0.041 0.000 1.131 90 R CA 1.546 57.575 56.100 -0.118 0.000 0.960 90 R CB -0.257 29.866 30.300 -0.294 0.000 0.856 90 R HN 0.461 nan 8.270 nan 0.000 0.436 91 K N 0.451 120.826 120.400 -0.041 0.000 2.103 91 K HA -0.146 4.176 4.320 0.002 0.000 0.207 91 K C 1.921 178.526 176.600 0.008 0.000 1.048 91 K CA 1.262 57.539 56.287 -0.017 0.000 0.930 91 K CB -0.093 32.398 32.500 -0.016 0.000 0.716 91 K HN 0.199 nan 8.250 nan 0.000 0.444 92 R N -0.362 120.153 120.500 0.025 0.000 2.339 92 R HA -0.017 4.324 4.340 0.002 0.000 0.199 92 R C 1.002 177.328 176.300 0.045 0.000 1.018 92 R CA 0.586 56.711 56.100 0.041 0.000 1.036 92 R CB 0.107 30.444 30.300 0.061 0.000 0.899 92 R HN 0.403 nan 8.270 nan 0.000 0.473 93 G N 0.606 109.430 108.800 0.040 0.000 2.136 93 G HA2 -0.288 3.674 3.960 0.002 0.000 0.242 93 G HA3 -0.288 3.674 3.960 0.002 0.000 0.242 93 G C 0.392 175.318 174.900 0.043 0.000 0.989 93 G CA -0.110 45.013 45.100 0.037 0.000 0.682 93 G HN 0.331 nan 8.290 nan 0.000 0.522 97 A N -0.829 121.725 122.820 -0.443 0.000 2.454 97 A HA 0.992 5.313 4.320 0.002 0.000 0.302 97 A C -1.002 177.038 177.584 0.761 0.000 1.079 97 A CA -0.639 51.589 52.037 0.318 0.000 0.731 97 A CB 1.412 20.627 19.000 0.357 0.000 1.299 97 A HN 2.087 nan 8.150 nan 0.000 0.413 98 Y N -0.719 119.915 120.300 0.557 0.000 2.609 98 Y HA 0.891 5.443 4.550 0.003 0.000 0.342 98 Y C -0.984 175.124 175.900 0.346 0.000 1.058 98 Y CA -1.353 57.051 58.100 0.507 0.000 1.055 98 Y CB 1.513 40.176 38.460 0.338 0.000 1.292 98 Y HN 0.778 nan 8.280 nan 0.000 0.476 99 I N 1.426 122.116 120.570 0.201 0.000 2.984 99 I HA 0.400 4.571 4.170 0.002 0.000 0.303 99 I C -2.268 173.838 176.117 -0.018 0.000 1.381 99 I CA -0.607 60.577 61.300 -0.194 0.000 0.988 99 I CB 2.608 40.073 38.000 -0.892 0.000 1.307 99 I HN 1.039 nan 8.210 nan 0.000 0.460 100 D N 2.529 122.869 120.400 -0.100 0.000 2.570 100 D HA 0.781 5.422 4.640 0.002 0.000 0.244 100 D C -0.850 175.358 176.300 -0.152 0.000 1.178 100 D CA -0.460 53.407 54.000 -0.221 0.000 0.881 100 D CB 2.400 42.894 40.800 -0.510 0.000 1.453 100 D HN 0.547 nan 8.370 nan 0.000 0.447 104 P HA -0.019 nan 4.420 nan 0.000 0.219 104 P C 0.507 177.736 177.300 -0.118 0.000 1.146 104 P CA 1.016 64.062 63.100 -0.090 0.000 0.808 104 P CB 0.451 32.116 31.700 -0.059 0.000 0.779 105 D N -0.683 119.640 120.400 -0.129 0.000 2.162 105 D HA -0.038 4.603 4.640 0.002 0.000 0.203 105 D C 1.980 178.136 176.300 -0.241 0.000 0.967 105 D CA 1.220 55.133 54.000 -0.144 0.000 0.840 105 D CB -0.383 40.349 40.800 -0.114 0.000 0.972 105 D HN 0.075 nan 8.370 nan 0.000 0.482 106 A N 1.301 123.923 122.820 -0.330 0.000 1.902 106 A HA -0.139 4.182 4.320 0.002 0.000 0.217 106 A C 2.180 179.202 177.584 -0.937 0.000 1.181 106 A CA 0.848 52.489 52.037 -0.659 0.000 0.623 106 A CB -0.684 17.963 19.000 -0.588 0.000 0.818 106 A HN 0.205 nan 8.150 nan 0.000 0.443 107 L N -0.014 120.912 121.223 -0.495 0.000 2.012 107 L HA -0.175 4.166 4.340 0.002 0.000 0.210 107 L C 2.427 179.201 176.870 -0.159 0.000 1.073 107 L CA 2.124 56.804 54.840 -0.268 0.000 0.748 107 L CB -0.613 41.380 42.059 -0.110 0.000 0.891 107 L HN 0.360 nan 8.230 nan 0.000 0.431 108 R N -1.332 119.083 120.500 -0.142 0.000 2.081 108 R HA -0.133 4.208 4.340 0.002 0.000 0.235 108 R C 2.090 178.369 176.300 -0.035 0.000 1.131 108 R CA 1.879 57.944 56.100 -0.058 0.000 0.960 108 R CB -0.756 29.512 30.300 -0.053 0.000 0.856 108 R HN 0.434 nan 8.270 nan 0.000 0.436 109 T N 0.370 114.847 114.554 -0.129 0.000 2.684 109 T HA -0.167 4.184 4.350 0.002 0.000 0.267 109 T C 1.421 176.217 174.700 0.161 0.000 1.036 109 T CA 1.433 63.507 62.100 -0.043 0.000 1.148 109 T CB -0.310 68.462 68.868 -0.160 0.000 0.863 109 T HN 0.200 nan 8.240 nan 0.000 0.436 110 Y N 1.654 121.991 120.300 0.061 0.000 2.200 110 Y HA 0.017 4.567 4.550 0.001 0.000 0.290 110 Y C 2.456 178.551 175.900 0.326 0.000 1.137 110 Y CA 0.034 58.214 58.100 0.132 0.000 1.163 110 Y CB -0.906 37.460 38.460 -0.156 0.000 0.988 110 Y HN 0.391 nan 8.280 nan 0.000 0.518 111 E N -0.116 120.291 120.200 0.344 0.000 2.072 111 E HA -0.179 4.172 4.350 0.002 0.000 0.191 111 E C 2.337 179.077 176.600 0.234 0.000 0.985 111 E CA 0.813 57.379 56.400 0.277 0.000 0.801 111 E CB -0.150 29.651 29.700 0.168 0.000 0.750 111 E HN 0.396 nan 8.360 nan 0.000 0.452 112 R N -0.060 120.559 120.500 0.198 0.000 2.081 112 R HA -0.180 4.161 4.340 0.002 0.000 0.235 112 R C 2.320 178.731 176.300 0.186 0.000 1.131 112 R CA 1.388 57.581 56.100 0.155 0.000 0.960 112 R CB -0.449 29.924 30.300 0.123 0.000 0.856 112 R HN 0.267 nan 8.270 nan 0.000 0.436 113 Y N 0.058 120.466 120.300 0.181 0.000 2.256 113 Y HA -0.228 4.323 4.550 0.002 0.000 0.288 113 Y C 1.453 177.440 175.900 0.145 0.000 1.155 113 Y CA 1.927 60.143 58.100 0.192 0.000 1.203 113 Y CB 0.061 38.708 38.460 0.311 0.000 0.980 113 Y HN 0.311 nan 8.280 nan 0.000 0.530 114 G N -2.693 106.203 108.800 0.160 0.000 2.273 114 G HA2 -0.186 3.775 3.960 0.002 0.000 0.162 114 G HA3 -0.186 3.775 3.960 0.002 0.000 0.162 114 G C 0.020 174.971 174.900 0.084 0.000 1.006 114 G CA -0.312 44.790 45.100 0.005 0.000 0.704 114 G HN 0.168 nan 8.290 nan 0.000 0.487 115 F N 1.390 121.481 119.950 0.235 0.000 2.450 115 F HA 0.597 5.125 4.527 0.001 0.000 0.339 115 F C 1.036 176.943 175.800 0.177 0.000 1.146 115 F CA 0.977 59.110 58.000 0.222 0.000 1.267 115 F CB 1.600 40.746 39.000 0.243 0.000 1.178 115 F HN -0.015 nan 8.300 nan 0.000 0.585 116 T N 3.030 117.801 114.554 0.363 0.000 2.886 116 T HA 0.307 4.659 4.350 0.002 0.000 0.292 116 T C -0.693 174.155 174.700 0.248 0.000 1.012 116 T CA -1.045 61.202 62.100 0.245 0.000 0.982 116 T CB 0.571 69.536 68.868 0.162 0.000 1.018 116 T HN 0.462 nan 8.240 nan 0.000 0.451 117 K N 4.009 124.530 120.400 0.202 0.000 2.448 117 K HA 0.234 4.555 4.320 0.002 0.000 0.278 117 K C 1.223 177.927 176.600 0.173 0.000 1.009 117 K CA -0.038 56.365 56.287 0.194 0.000 0.995 117 K CB 0.676 33.268 32.500 0.153 0.000 0.917 117 K HN 0.675 nan 8.250 nan 0.000 0.481 118 I N -2.075 118.613 120.570 0.196 0.000 4.323 118 I HA 0.300 4.471 4.170 0.002 0.000 0.328 118 I C 0.632 176.819 176.117 0.117 0.000 1.310 118 I CA -0.309 61.071 61.300 0.133 0.000 1.186 118 I CB 0.892 38.952 38.000 0.099 0.000 1.130 118 I HN 0.626 nan 8.210 nan 0.000 0.411 119 G N 1.072 109.992 108.800 0.201 0.000 2.328 119 G HA2 0.482 4.444 3.960 0.002 0.000 0.295 119 G HA3 0.482 4.444 3.960 0.002 0.000 0.295 119 G C -1.402 173.712 174.900 0.356 0.000 1.413 119 G CA 0.108 45.326 45.100 0.196 0.000 0.817 119 G HN 0.460 nan 8.290 nan 0.000 0.546 120 S N -1.552 114.337 115.700 0.316 0.000 2.588 120 S HA 0.877 5.349 4.470 0.002 0.000 0.269 120 S C -1.291 173.489 174.600 0.299 0.000 1.157 120 S CA -0.333 58.070 58.200 0.338 0.000 0.824 120 S CB 1.757 65.059 63.200 0.169 0.000 1.126 120 S HN 2.277 nan 8.310 nan 0.000 0.464 121 L N -1.976 119.410 121.223 0.272 0.000 2.469 121 L HA 1.111 5.452 4.340 0.002 0.000 0.256 121 L C -0.060 176.875 176.870 0.108 0.000 1.006 121 L CA 0.061 55.013 54.840 0.187 0.000 0.832 121 L CB 1.291 43.492 42.059 0.237 0.000 1.421 121 L HN 1.689 nan 8.230 nan 0.000 0.410 122 G N -0.058 108.788 108.800 0.077 0.000 2.356 122 G HA2 0.457 4.418 3.960 0.002 0.000 0.300 122 G HA3 0.457 4.418 3.960 0.002 0.000 0.300 122 G C -3.211 171.711 174.900 0.037 0.000 1.331 122 G CA -0.232 44.896 45.100 0.048 0.000 0.905 122 G HN 0.794 nan 8.290 nan 0.000 0.587 123 P HA 0.580 nan 4.420 nan 0.000 0.277 123 P C 0.298 177.611 177.300 0.020 0.000 1.240 123 P CA -0.531 62.581 63.100 0.020 0.000 0.798 123 P CB 0.861 32.569 31.700 0.013 0.000 0.979 124 L N 0.508 121.739 121.223 0.014 0.000 2.474 124 L HA 0.036 4.378 4.340 0.002 0.000 0.259 124 L C 1.978 178.854 176.870 0.010 0.000 1.232 124 L CA -0.260 54.588 54.840 0.012 0.000 0.821 124 L CB -0.276 41.786 42.059 0.004 0.000 1.108 124 L HN 0.431 nan 8.230 nan 0.000 0.495 125 S N -0.235 115.471 115.700 0.010 0.000 2.442 125 S HA -0.125 4.347 4.470 0.002 0.000 0.236 125 S C 1.628 176.231 174.600 0.004 0.000 1.007 125 S CA 1.467 59.672 58.200 0.008 0.000 0.965 125 S CB -0.117 63.088 63.200 0.008 0.000 0.773 125 S HN 0.814 nan 8.310 nan 0.000 0.504 126 S N -0.311 115.390 115.700 0.002 0.000 2.575 126 S HA 0.453 4.924 4.470 0.002 0.000 0.215 126 S C 1.471 176.070 174.600 -0.002 0.000 0.966 126 S CA 0.437 58.636 58.200 -0.001 0.000 0.911 126 S CB 0.393 63.591 63.200 -0.003 0.000 0.780 126 S HN 0.655 nan 8.310 nan 0.000 0.514 127 G N 0.309 109.108 108.800 -0.001 0.000 2.213 127 G HA2 -0.225 3.736 3.960 0.002 0.000 0.226 127 G HA3 -0.225 3.736 3.960 0.002 0.000 0.226 127 G C -0.032 174.865 174.900 -0.004 0.000 0.992 127 G CA -0.159 44.941 45.100 -0.001 0.000 0.632 127 G HN 0.521 nan 8.290 nan 0.000 0.511 128 Q N 0.750 120.545 119.800 -0.009 0.000 2.316 128 Q HA 0.769 5.111 4.340 0.002 0.000 0.215 128 Q C 0.376 176.367 176.000 -0.014 0.000 1.020 128 Q CA 0.164 55.957 55.803 -0.017 0.000 0.970 128 Q CB 0.955 29.677 28.738 -0.027 0.000 1.187 128 Q HN 0.271 nan 8.270 nan 0.000 0.546 129 S N -0.444 115.242 115.700 -0.024 0.000 2.607 129 S HA 0.620 5.091 4.470 0.002 0.000 0.303 129 S C -0.504 174.054 174.600 -0.070 0.000 1.086 129 S CA -0.758 57.429 58.200 -0.022 0.000 0.995 129 S CB 0.801 64.001 63.200 -0.001 0.000 1.084 129 S HN 0.384 nan 8.310 nan 0.000 0.507 130 I N 1.968 122.478 120.570 -0.100 0.000 2.353 130 I HA 0.356 4.527 4.170 0.002 0.000 0.293 130 I C -0.199 175.735 176.117 -0.305 0.000 0.992 130 I CA -0.155 60.968 61.300 -0.296 0.000 1.268 130 I CB 1.441 39.156 38.000 -0.475 0.000 1.387 130 I HN 0.425 nan 8.210 nan 0.000 0.478 131 T N 4.761 119.104 114.554 -0.352 0.000 2.841 131 T HA 0.400 4.751 4.350 0.002 0.000 0.283 131 T C -0.841 173.725 174.700 -0.224 0.000 1.000 131 T CA -0.548 61.474 62.100 -0.130 0.000 0.977 131 T CB 1.271 70.133 68.868 -0.009 0.000 0.979 131 T HN 0.369 nan 8.240 nan 0.000 0.446 132 W N 3.075 124.430 121.300 0.092 0.000 2.551 132 W HA 0.676 5.338 4.660 0.003 0.000 0.330 132 W C -1.042 175.560 176.519 0.137 0.000 1.063 132 W CA -0.750 56.667 57.345 0.120 0.000 1.222 132 W CB 1.454 30.974 29.460 0.100 0.000 1.349 132 W HN 0.367 nan 8.180 nan 0.000 0.536 133 L N 1.285 122.729 121.223 0.368 0.000 2.393 133 L HA 0.399 4.741 4.340 0.002 0.000 0.260 133 L C -0.068 177.114 176.870 0.519 0.000 1.002 133 L CA -0.827 54.235 54.840 0.370 0.000 0.818 133 L CB 2.246 44.489 42.059 0.306 0.000 1.369 133 L HN 0.429 nan 8.230 nan 0.000 0.412 134 E N 0.690 121.198 120.200 0.513 0.000 2.320 134 E HA 0.677 5.028 4.350 0.002 0.000 0.264 134 E C -1.348 175.470 176.600 0.363 0.000 0.923 134 E CA -1.125 55.597 56.400 0.538 0.000 0.796 134 E CB 2.778 32.698 29.700 0.366 0.000 1.262 134 E HN 0.418 nan 8.360 nan 0.000 0.428 135 K N 1.741 122.216 120.400 0.125 0.000 2.637 135 K HA 0.303 4.625 4.320 0.002 0.000 0.248 135 K C -1.123 175.350 176.600 -0.211 0.000 0.971 135 K CA -0.560 55.614 56.287 -0.188 0.000 0.858 135 K CB 1.349 33.423 32.500 -0.708 0.000 1.170 135 K HN 0.508 nan 8.250 nan 0.000 0.443 136 R N 4.077 124.497 120.500 -0.134 0.000 2.357 136 R HA 0.311 4.652 4.340 0.002 0.000 0.296 136 R C -0.082 176.157 176.300 -0.103 0.000 1.052 136 R CA -0.382 55.551 56.100 -0.277 0.000 0.988 136 R CB 0.685 30.932 30.300 -0.088 0.000 1.025 136 R HN 0.381 nan 8.270 nan 0.000 0.469 137 F N 0.000 119.816 119.950 -0.223 0.000 2.286 137 F HA 0.000 4.529 4.527 0.003 0.000 0.279 137 F CA 0.000 57.897 58.000 -0.172 0.000 1.383 137 F CB 0.000 38.889 39.000 -0.184 0.000 1.145 137 F HN 0.000 nan 8.300 nan 0.000 0.574