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 2xga_1_A DATA FIRST_RESID 4 DATA SEQUENCE INLVQLVRDS LFTIGXPPSI ITDXXXHSAI TISLDSMPAI NIALVNEQVM DATA SEQUENCE LWANFDAPSD VKLQSSAYNI LNLMLMNFSY SINELVELHR SDEYLQLRVV DATA SEQUENCE IKDDYVHDGI VFAEILHEFY QRMEILNGVL 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.139 176.117 0.036 0.000 1.063 4 I CA 0.000 61.322 61.300 0.036 0.000 1.566 4 I CB 0.000 38.002 38.000 0.003 0.000 1.214 5 N N 5.338 124.052 118.700 0.023 0.000 2.719 5 N HA 0.180 4.921 4.740 0.002 0.000 0.243 5 N C 0.707 176.203 175.510 -0.024 0.000 1.104 5 N CA -0.195 52.868 53.050 0.021 0.000 0.981 5 N CB 0.830 39.324 38.487 0.012 0.000 1.290 5 N HN 0.754 nan 8.380 nan 0.000 0.513 6 L N 4.253 125.465 121.223 -0.019 0.000 2.141 6 L HA -0.034 4.307 4.340 0.002 0.000 0.209 6 L C 1.787 178.621 176.870 -0.060 0.000 1.094 6 L CA 1.288 56.086 54.840 -0.070 0.000 0.763 6 L CB -0.092 41.951 42.059 -0.027 0.000 0.908 6 L HN 0.322 nan 8.230 nan 0.000 0.437 7 V N -0.583 119.305 119.914 -0.044 0.000 2.358 7 V HA -0.311 3.810 4.120 0.002 0.000 0.246 7 V C 2.504 178.591 176.094 -0.013 0.000 1.047 7 V CA 1.965 64.244 62.300 -0.034 0.000 1.035 7 V CB -0.543 31.243 31.823 -0.061 0.000 0.658 7 V HN 0.624 nan 8.190 nan 0.000 0.452 8 Q N -0.493 119.295 119.800 -0.020 0.000 2.084 8 Q HA -0.240 4.101 4.340 0.002 0.000 0.202 8 Q C 2.264 178.262 176.000 -0.004 0.000 0.978 8 Q CA 1.938 57.737 55.803 -0.008 0.000 0.844 8 Q CB -0.187 28.542 28.738 -0.015 0.000 0.898 8 Q HN 0.545 nan 8.270 nan 0.000 0.426 9 L N 0.092 121.288 121.223 -0.046 0.000 2.012 9 L HA -0.168 4.173 4.340 0.002 0.000 0.210 9 L C 2.147 179.024 176.870 0.012 0.000 1.073 9 L CA 1.546 56.336 54.840 -0.082 0.000 0.748 9 L CB -0.531 41.358 42.059 -0.284 0.000 0.891 9 L HN 0.114 nan 8.230 nan 0.000 0.431 10 V N -0.301 119.631 119.914 0.030 0.000 2.283 10 V HA -0.214 3.907 4.120 0.002 0.000 0.243 10 V C 2.706 178.883 176.094 0.138 0.000 1.039 10 V CA 1.856 64.242 62.300 0.143 0.000 1.016 10 V CB -0.651 31.238 31.823 0.109 0.000 0.650 10 V HN 0.421 nan 8.190 nan 0.000 0.449 11 R N 0.140 120.711 120.500 0.118 0.000 2.096 11 R HA -0.199 4.142 4.340 0.002 0.000 0.240 11 R C 2.059 178.550 176.300 0.318 0.000 1.139 11 R CA 1.990 58.205 56.100 0.191 0.000 0.952 11 R CB -0.563 29.854 30.300 0.195 0.000 0.854 11 R HN 0.531 nan 8.270 nan 0.000 0.436 12 D N -0.087 120.438 120.400 0.209 0.000 2.144 12 D HA -0.071 4.571 4.640 0.002 0.000 0.200 12 D C 1.931 178.349 176.300 0.196 0.000 0.978 12 D CA 1.096 55.204 54.000 0.180 0.000 0.833 12 D CB -0.203 40.636 40.800 0.065 0.000 0.961 12 D HN 0.040 nan 8.370 nan 0.000 0.470 13 S N 0.292 116.102 115.700 0.184 0.000 2.370 13 S HA -0.113 4.358 4.470 0.002 0.000 0.226 13 S C 1.803 176.475 174.600 0.121 0.000 1.033 13 S CA 0.602 58.905 58.200 0.172 0.000 1.011 13 S CB -0.075 63.279 63.200 0.257 0.000 0.852 13 S HN 0.127 nan 8.310 nan 0.000 0.457 14 L N -0.015 121.275 121.223 0.111 0.000 2.240 14 L HA 0.225 4.566 4.340 0.002 0.000 0.211 14 L C 1.751 178.606 176.870 -0.026 0.000 1.106 14 L CA 1.136 55.983 54.840 0.011 0.000 0.793 14 L CB -0.909 41.123 42.059 -0.045 0.000 0.927 14 L HN 0.211 nan 8.230 nan 0.000 0.446 15 F N -0.168 119.782 119.950 -0.001 0.000 2.102 15 F HA -0.226 4.302 4.527 0.001 0.000 0.298 15 F C 2.498 178.293 175.800 -0.008 0.000 1.105 15 F CA 1.871 59.868 58.000 -0.006 0.000 1.239 15 F CB -0.971 38.028 39.000 -0.002 0.000 0.991 15 F HN -0.028 nan 8.300 nan 0.000 0.474 16 T N 0.904 115.582 114.554 0.207 0.000 2.803 16 T HA -0.167 4.184 4.350 0.002 0.000 0.269 16 T C 1.690 176.420 174.700 0.049 0.000 1.052 16 T CA 1.625 63.790 62.100 0.108 0.000 1.136 16 T CB -0.578 68.341 68.868 0.084 0.000 0.864 16 T HN 0.433 nan 8.240 nan 0.000 0.467 17 I N -1.661 118.922 120.570 0.021 0.000 3.941 17 I HA 0.527 4.698 4.170 0.002 0.000 0.335 17 I C 0.937 177.032 176.117 -0.036 0.000 1.402 17 I CA -0.458 60.828 61.300 -0.023 0.000 1.112 17 I CB -0.720 37.247 38.000 -0.054 0.000 1.043 17 I HN 0.203 nan 8.210 nan 0.000 0.395 21 P HA -0.022 nan 4.420 nan 0.000 0.236 21 P C 1.079 178.313 177.300 -0.111 0.000 1.177 21 P CA 0.760 63.743 63.100 -0.195 0.000 0.773 21 P CB 0.028 31.608 31.700 -0.199 0.000 0.878 22 S N 0.623 116.267 115.700 -0.093 0.000 2.469 22 S HA -0.125 4.346 4.470 0.002 0.000 0.238 22 S C 1.800 176.363 174.600 -0.061 0.000 0.998 22 S CA 0.872 59.033 58.200 -0.065 0.000 0.957 22 S CB -1.413 61.753 63.200 -0.056 0.000 0.764 22 S HN 0.421 nan 8.310 nan 0.000 0.514 23 I N -0.804 119.722 120.570 -0.073 0.000 3.578 23 I HA 0.448 4.619 4.170 0.002 0.000 0.295 23 I C 0.663 176.743 176.117 -0.062 0.000 1.280 23 I CA -0.335 60.925 61.300 -0.067 0.000 1.347 23 I CB -0.129 37.824 38.000 -0.078 0.000 1.051 23 I HN 0.318 nan 8.210 nan 0.000 0.460 24 I N 2.389 122.924 120.570 -0.058 0.000 2.460 24 I HA 0.593 4.764 4.170 0.002 0.000 0.298 24 I C -0.322 175.772 176.117 -0.039 0.000 0.989 24 I CA -0.124 61.148 61.300 -0.048 0.000 1.173 24 I CB 1.921 39.898 38.000 -0.038 0.000 1.338 24 I HN 0.189 nan 8.210 nan 0.000 0.456 25 T N 2.055 116.585 114.554 -0.039 0.000 2.883 25 T HA 0.762 5.113 4.350 0.002 0.000 0.296 25 T C -1.096 173.587 174.700 -0.029 0.000 1.117 25 T CA -0.661 61.421 62.100 -0.031 0.000 1.006 25 T CB 1.974 70.825 68.868 -0.030 0.000 1.191 25 T HN 0.810 nan 8.240 nan 0.000 0.508 31 S N 0.818 116.607 115.700 0.150 0.000 2.561 31 S HA 0.881 5.352 4.470 0.002 0.000 0.282 31 S C 0.229 174.899 174.600 0.116 0.000 1.123 31 S CA -0.260 57.994 58.200 0.090 0.000 1.011 31 S CB 0.897 64.133 63.200 0.060 0.000 1.244 31 S HN 0.770 nan 8.310 nan 0.000 0.503 32 A N -0.213 122.686 122.820 0.133 0.000 2.264 32 A HA 0.701 5.022 4.320 0.002 0.000 0.304 32 A C -0.506 177.098 177.584 0.034 0.000 1.100 32 A CA -0.773 51.341 52.037 0.128 0.000 0.839 32 A CB -0.353 18.797 19.000 0.250 0.000 1.121 32 A HN 0.623 nan 8.150 nan 0.000 0.496 33 I N 0.408 120.970 120.570 -0.014 0.000 2.392 33 I HA 0.385 4.557 4.170 0.002 0.000 0.295 33 I C 0.240 176.286 176.117 -0.118 0.000 0.985 33 I CA 0.347 61.617 61.300 -0.050 0.000 1.221 33 I CB 2.067 40.049 38.000 -0.031 0.000 1.366 33 I HN 0.524 nan 8.210 nan 0.000 0.467 34 T N 6.535 121.027 114.554 -0.102 0.000 2.829 34 T HA 0.633 4.984 4.350 0.002 0.000 0.280 34 T C -0.194 174.446 174.700 -0.100 0.000 0.999 34 T CA -0.335 61.685 62.100 -0.134 0.000 0.983 34 T CB 0.940 69.742 68.868 -0.111 0.000 0.968 34 T HN 0.248 nan 8.240 nan 0.000 0.446 35 I N 2.712 123.217 120.570 -0.108 0.000 2.354 35 I HA 0.273 4.444 4.170 0.002 0.000 0.286 35 I C 0.251 176.322 176.117 -0.076 0.000 1.007 35 I CA -0.562 60.691 61.300 -0.079 0.000 1.167 35 I CB 1.380 39.340 38.000 -0.066 0.000 1.320 35 I HN 0.514 nan 8.210 nan 0.000 0.458 36 S N 7.358 123.017 115.700 -0.068 0.000 2.523 36 S HA 0.656 5.127 4.470 0.002 0.000 0.275 36 S C -0.236 174.336 174.600 -0.047 0.000 1.281 36 S CA -0.416 57.748 58.200 -0.059 0.000 1.050 36 S CB 0.865 64.034 63.200 -0.053 0.000 0.937 36 S HN 0.346 nan 8.310 nan 0.000 0.492 37 L N 2.012 123.219 121.223 -0.026 0.000 2.393 37 L HA 0.522 4.863 4.340 0.002 0.000 0.260 37 L C -0.899 175.977 176.870 0.011 0.000 1.002 37 L CA -1.113 53.729 54.840 0.003 0.000 0.818 37 L CB 1.804 43.910 42.059 0.079 0.000 1.369 37 L HN 0.386 nan 8.230 nan 0.000 0.412 38 D N 0.188 120.600 120.400 0.020 0.000 2.302 38 D HA 0.314 4.955 4.640 0.002 0.000 0.248 38 D C 0.327 176.640 176.300 0.022 0.000 1.094 38 D CA 0.329 54.336 54.000 0.012 0.000 0.897 38 D CB 1.342 42.147 40.800 0.008 0.000 1.200 38 D HN 0.588 nan 8.370 nan 0.000 0.429 39 S N 0.125 115.829 115.700 0.006 0.000 3.561 39 S HA -0.217 4.254 4.470 0.002 0.000 0.318 39 S C 0.077 174.677 174.600 -0.000 0.000 1.181 39 S CA 0.733 58.937 58.200 0.006 0.000 0.916 39 S CB -1.218 61.991 63.200 0.015 0.000 0.966 39 S HN 0.546 nan 8.310 nan 0.000 0.550 40 M N -0.654 118.932 119.600 -0.023 0.000 2.578 40 M HA 0.374 4.855 4.480 0.002 0.000 0.276 40 M C -2.837 173.369 176.300 -0.157 0.000 1.245 40 M CA -1.803 53.456 55.300 -0.069 0.000 0.871 40 M CB 1.762 34.349 32.600 -0.022 0.000 1.722 40 M HN -0.241 nan 8.290 nan 0.000 0.473 41 P HA 0.188 nan 4.420 nan 0.000 0.266 41 P C -0.920 176.225 177.300 -0.259 0.000 1.195 41 P CA -0.097 62.753 63.100 -0.416 0.000 0.768 41 P CB 0.348 31.526 31.700 -0.869 0.000 0.838 42 A N 3.250 125.943 122.820 -0.212 0.000 2.406 42 A HA 0.282 4.604 4.320 0.002 0.000 0.243 42 A C 0.195 177.672 177.584 -0.179 0.000 1.082 42 A CA -0.301 51.642 52.037 -0.158 0.000 0.786 42 A CB -0.295 18.613 19.000 -0.154 0.000 1.029 42 A HN 0.528 nan 8.150 nan 0.000 0.495 43 I N 1.776 122.271 120.570 -0.126 0.000 2.325 43 I HA 0.126 4.297 4.170 0.002 0.000 0.291 43 I C -0.380 175.541 176.117 -0.327 0.000 1.019 43 I CA -0.084 61.136 61.300 -0.133 0.000 1.302 43 I CB 0.825 38.831 38.000 0.010 0.000 1.401 43 I HN 0.653 nan 8.210 nan 0.000 0.485 44 N N 7.410 125.715 118.700 -0.659 0.000 2.456 44 N HA 0.690 5.431 4.740 0.002 0.000 0.288 44 N C -1.052 173.873 175.510 -0.974 0.000 1.059 44 N CA -0.449 51.972 53.050 -1.049 0.000 0.946 44 N CB 1.752 39.042 38.487 -1.996 0.000 1.150 44 N HN 0.394 nan 8.380 nan 0.000 0.479 45 I N 1.082 121.322 120.570 -0.550 0.000 2.569 45 I HA 0.766 4.937 4.170 0.002 0.000 0.290 45 I C -0.740 175.404 176.117 0.045 0.000 1.088 45 I CA -0.686 60.524 61.300 -0.150 0.000 1.047 45 I CB 1.960 39.952 38.000 -0.014 0.000 1.237 45 I HN 0.592 nan 8.210 nan 0.000 0.421 46 A N 5.565 128.535 122.820 0.249 0.000 2.608 46 A HA 0.699 5.020 4.320 0.002 0.000 0.292 46 A C -1.614 176.076 177.584 0.177 0.000 1.066 46 A CA -0.577 51.606 52.037 0.242 0.000 0.676 46 A CB 1.428 20.647 19.000 0.365 0.000 1.277 46 A HN 0.630 nan 8.150 nan 0.000 0.413 47 L N 1.571 122.869 121.223 0.125 0.000 2.325 47 L HA 0.428 4.769 4.340 0.002 0.000 0.284 47 L C -0.905 176.000 176.870 0.058 0.000 1.089 47 L CA -0.395 54.491 54.840 0.078 0.000 0.836 47 L CB 1.020 43.116 42.059 0.061 0.000 1.184 47 L HN 0.446 nan 8.230 nan 0.000 0.444 48 V N 4.258 124.195 119.914 0.038 0.000 2.305 48 V HA 0.252 4.373 4.120 0.002 0.000 0.275 48 V C -0.099 175.993 176.094 -0.004 0.000 1.020 48 V CA -0.776 61.525 62.300 0.001 0.000 0.811 48 V CB 0.926 32.729 31.823 -0.034 0.000 1.031 48 V HN 0.847 nan 8.190 nan 0.000 0.439 49 N N 4.570 123.265 118.700 -0.008 0.000 2.696 49 N HA -0.172 4.569 4.740 0.002 0.000 0.256 49 N C 0.754 176.266 175.510 0.003 0.000 1.031 49 N CA 1.189 54.234 53.050 -0.007 0.000 0.730 49 N CB -0.441 38.041 38.487 -0.010 0.000 0.894 49 N HN 0.938 nan 8.380 nan 0.000 0.544 50 E N -3.311 116.891 120.200 0.004 0.000 3.916 50 E HA -0.264 4.087 4.350 0.002 0.000 0.331 50 E C -0.252 176.359 176.600 0.018 0.000 0.729 50 E CA 1.206 57.612 56.400 0.009 0.000 1.222 50 E CB -1.244 28.462 29.700 0.010 0.000 1.633 50 E HN 0.807 nan 8.360 nan 0.000 0.437 51 Q N 0.158 119.973 119.800 0.024 0.000 2.365 51 Q HA 0.580 4.921 4.340 0.002 0.000 0.269 51 Q C -0.270 175.759 176.000 0.048 0.000 1.061 51 Q CA -0.755 55.070 55.803 0.036 0.000 0.816 51 Q CB 2.784 31.548 28.738 0.043 0.000 1.325 51 Q HN -0.085 nan 8.270 nan 0.000 0.446 52 V N 3.189 123.137 119.914 0.056 0.000 2.555 52 V HA 0.201 4.322 4.120 0.002 0.000 0.286 52 V C -0.057 176.111 176.094 0.123 0.000 1.044 52 V CA 0.266 62.616 62.300 0.084 0.000 1.026 52 V CB 0.734 32.596 31.823 0.065 0.000 0.981 52 V HN 0.748 nan 8.190 nan 0.000 0.480 53 M N 6.226 125.921 119.600 0.158 0.000 2.393 53 M HA 0.614 5.095 4.480 0.002 0.000 0.316 53 M C -1.658 174.789 176.300 0.245 0.000 1.087 53 M CA -0.562 54.844 55.300 0.177 0.000 0.937 53 M CB 1.750 34.439 32.600 0.147 0.000 1.668 53 M HN 0.480 nan 8.290 nan 0.000 0.438 54 L N 4.410 125.673 121.223 0.065 0.000 2.346 54 L HA 0.782 5.123 4.340 0.002 0.000 0.274 54 L C -1.449 175.409 176.870 -0.020 0.000 1.007 54 L CA -0.612 54.113 54.840 -0.192 0.000 0.818 54 L CB 1.569 43.145 42.059 -0.804 0.000 1.284 54 L HN 0.918 nan 8.230 nan 0.000 0.424 55 W N 2.214 123.407 121.300 -0.179 0.000 3.146 55 W HA 0.836 5.497 4.660 0.001 0.000 0.319 55 W C -1.860 174.754 176.519 0.159 0.000 1.258 55 W CA -1.043 56.337 57.345 0.058 0.000 1.189 55 W CB 1.415 30.880 29.460 0.008 0.000 1.412 55 W HN 0.591 nan 8.180 nan 0.000 0.567 56 A N 2.390 125.414 122.820 0.340 0.000 2.408 56 A HA 0.620 4.941 4.320 0.002 0.000 0.295 56 A C -1.690 175.909 177.584 0.026 0.000 1.040 56 A CA -1.020 51.053 52.037 0.060 0.000 0.707 56 A CB 0.959 20.015 19.000 0.094 0.000 1.235 56 A HN 0.723 nan 8.150 nan 0.000 0.418 57 N N 1.341 119.882 118.700 -0.265 0.000 2.437 57 N HA 0.556 5.297 4.740 0.002 0.000 0.259 57 N C -1.501 173.704 175.510 -0.508 0.000 0.983 57 N CA -0.019 52.763 53.050 -0.446 0.000 0.937 57 N CB 1.020 38.857 38.487 -1.083 0.000 1.122 57 N HN 0.532 nan 8.380 nan 0.000 0.499 58 F N 0.759 120.630 119.950 -0.130 0.000 2.443 58 F HA 0.238 4.767 4.527 0.002 0.000 0.335 58 F C 0.492 176.383 175.800 0.151 0.000 1.104 58 F CA -1.031 56.963 58.000 -0.011 0.000 1.013 58 F CB 0.992 39.988 39.000 -0.007 0.000 1.136 58 F HN 0.297 nan 8.300 nan 0.000 0.470 59 D N 2.422 123.022 120.400 0.332 0.000 2.531 59 D HA 0.144 4.785 4.640 0.002 0.000 0.239 59 D C 0.090 176.534 176.300 0.240 0.000 1.144 59 D CA 0.279 54.463 54.000 0.308 0.000 0.869 59 D CB 0.630 41.546 40.800 0.193 0.000 1.160 59 D HN 0.624 nan 8.370 nan 0.000 0.484 60 A N 4.860 127.801 122.820 0.202 0.000 2.561 60 A HA 0.198 4.519 4.320 0.002 0.000 0.251 60 A C -1.710 175.927 177.584 0.089 0.000 1.062 60 A CA -0.867 51.248 52.037 0.131 0.000 0.761 60 A CB -0.393 18.659 19.000 0.087 0.000 0.986 60 A HN 0.364 nan 8.150 nan 0.000 0.510 61 P HA 0.160 nan 4.420 nan 0.000 0.272 61 P C 0.366 177.685 177.300 0.031 0.000 1.223 61 P CA -0.145 62.981 63.100 0.043 0.000 0.784 61 P CB 0.672 32.385 31.700 0.021 0.000 0.923 62 S N 0.362 116.077 115.700 0.025 0.000 2.572 62 S HA -0.066 4.405 4.470 0.002 0.000 0.267 62 S C 1.092 175.700 174.600 0.013 0.000 1.361 62 S CA -0.006 58.205 58.200 0.018 0.000 1.009 62 S CB 0.185 63.394 63.200 0.014 0.000 0.888 62 S HN 0.550 nan 8.310 nan 0.000 0.553 63 D N 0.508 120.915 120.400 0.011 0.000 2.144 63 D HA -0.090 4.551 4.640 0.002 0.000 0.200 63 D C 1.813 178.117 176.300 0.006 0.000 0.978 63 D CA 0.893 54.898 54.000 0.008 0.000 0.833 63 D CB -0.129 40.675 40.800 0.007 0.000 0.961 63 D HN 0.396 nan 8.370 nan 0.000 0.470 64 V N 0.778 120.696 119.914 0.006 0.000 2.358 64 V HA -0.204 3.918 4.120 0.002 0.000 0.246 64 V C 2.482 178.579 176.094 0.004 0.000 1.047 64 V CA 1.446 63.749 62.300 0.004 0.000 1.035 64 V CB -0.373 31.453 31.823 0.004 0.000 0.658 64 V HN 0.076 nan 8.190 nan 0.000 0.452 65 K N 0.377 120.780 120.400 0.005 0.000 2.097 65 K HA -0.166 4.156 4.320 0.002 0.000 0.206 65 K C 1.868 178.467 176.600 -0.001 0.000 1.049 65 K CA 1.506 57.795 56.287 0.003 0.000 0.933 65 K CB -0.695 31.808 32.500 0.005 0.000 0.717 65 K HN 0.292 nan 8.250 nan 0.000 0.442 66 L N 1.259 122.482 121.223 0.000 0.000 2.046 66 L HA -0.155 4.186 4.340 0.002 0.000 0.208 66 L C 2.444 179.315 176.870 0.001 0.000 1.077 66 L CA 1.959 56.797 54.840 -0.004 0.000 0.747 66 L CB -0.737 41.321 42.059 -0.000 0.000 0.896 66 L HN 0.459 nan 8.230 nan 0.000 0.432 67 Q N -1.073 118.730 119.800 0.004 0.000 2.084 67 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 67 Q C 2.167 178.174 176.000 0.012 0.000 0.978 67 Q CA 2.217 58.024 55.803 0.008 0.000 0.844 67 Q CB -0.102 28.639 28.738 0.005 0.000 0.898 67 Q HN 0.709 nan 8.270 nan 0.000 0.426 68 S N -1.141 114.565 115.700 0.009 0.000 2.428 68 S HA 0.025 4.496 4.470 0.002 0.000 0.230 68 S C 1.782 176.394 174.600 0.020 0.000 1.014 68 S CA 0.955 59.162 58.200 0.012 0.000 0.957 68 S CB 0.143 63.347 63.200 0.006 0.000 0.784 68 S HN 0.199 nan 8.310 nan 0.000 0.499 69 S N 1.063 116.769 115.700 0.010 0.000 2.556 69 S HA 0.521 4.992 4.470 0.002 0.000 0.216 69 S C 1.937 176.541 174.600 0.007 0.000 0.970 69 S CA 0.254 58.454 58.200 0.001 0.000 0.912 69 S CB 0.015 63.198 63.200 -0.028 0.000 0.790 69 S HN 0.680 nan 8.310 nan 0.000 0.504 70 A N 0.949 123.786 122.820 0.028 0.000 1.908 70 A HA -0.162 4.160 4.320 0.002 0.000 0.218 70 A C 1.834 179.455 177.584 0.061 0.000 1.181 70 A CA 1.526 53.580 52.037 0.030 0.000 0.627 70 A CB -0.901 18.121 19.000 0.037 0.000 0.818 70 A HN 0.558 nan 8.150 nan 0.000 0.445 71 Y N 1.648 121.928 120.300 -0.033 0.000 2.128 71 Y HA -0.224 4.327 4.550 0.002 0.000 0.284 71 Y C 2.175 178.052 175.900 -0.038 0.000 1.154 71 Y CA 2.050 60.131 58.100 -0.031 0.000 1.149 71 Y CB -0.339 38.105 38.460 -0.026 0.000 0.976 71 Y HN 0.349 nan 8.280 nan 0.000 0.505 72 N N 0.305 118.929 118.700 -0.127 0.000 2.188 72 N HA -0.141 4.600 4.740 0.002 0.000 0.184 72 N C 1.977 177.369 175.510 -0.198 0.000 1.018 72 N CA 1.807 54.728 53.050 -0.215 0.000 0.858 72 N CB -0.339 38.084 38.487 -0.107 0.000 0.989 72 N HN 0.451 nan 8.380 nan 0.000 0.426 73 I N 0.319 120.806 120.570 -0.139 0.000 2.353 73 I HA -0.175 3.996 4.170 0.002 0.000 0.248 73 I C 2.131 178.171 176.117 -0.129 0.000 1.119 73 I CA 0.396 61.615 61.300 -0.136 0.000 1.417 73 I CB -0.083 37.852 38.000 -0.108 0.000 1.078 73 I HN 0.022 nan 8.210 nan 0.000 0.421 74 L N 1.215 122.369 121.223 -0.115 0.000 2.046 74 L HA -0.192 4.149 4.340 0.002 0.000 0.208 74 L C 2.160 178.944 176.870 -0.143 0.000 1.077 74 L CA 1.903 56.684 54.840 -0.098 0.000 0.747 74 L CB -0.888 41.145 42.059 -0.044 0.000 0.896 74 L HN 0.203 nan 8.230 nan 0.000 0.432 75 N N -0.479 118.073 118.700 -0.248 0.000 2.120 75 N HA -0.193 4.548 4.740 0.002 0.000 0.188 75 N C 1.832 177.244 175.510 -0.163 0.000 1.024 75 N CA 1.554 54.455 53.050 -0.249 0.000 0.852 75 N CB -0.482 37.767 38.487 -0.396 0.000 1.003 75 N HN 0.319 nan 8.380 nan 0.000 0.424 76 L N 0.757 121.883 121.223 -0.163 0.000 2.042 76 L HA -0.064 4.277 4.340 0.002 0.000 0.210 76 L C 1.954 178.766 176.870 -0.096 0.000 1.076 76 L CA 1.534 56.296 54.840 -0.130 0.000 0.749 76 L CB -0.371 41.594 42.059 -0.156 0.000 0.893 76 L HN 0.053 nan 8.230 nan 0.000 0.432 77 M N -1.208 118.336 119.600 -0.094 0.000 2.349 77 M HA -0.038 4.444 4.480 0.002 0.000 0.266 77 M C 2.176 178.452 176.300 -0.040 0.000 1.076 77 M CA 1.218 56.478 55.300 -0.066 0.000 1.126 77 M CB -1.005 31.554 32.600 -0.068 0.000 1.392 77 M HN 0.274 nan 8.290 nan 0.000 0.440 78 L N -0.632 120.562 121.223 -0.047 0.000 2.465 78 L HA 0.021 4.362 4.340 0.002 0.000 0.224 78 L C 0.969 177.831 176.870 -0.015 0.000 1.145 78 L CA -0.091 54.732 54.840 -0.028 0.000 0.834 78 L CB -0.410 41.628 42.059 -0.035 0.000 0.944 78 L HN 0.254 nan 8.230 nan 0.000 0.451 79 M N 1.038 120.628 119.600 -0.016 0.000 2.246 79 M HA -0.019 4.462 4.480 0.002 0.000 0.350 79 M C 0.473 176.803 176.300 0.049 0.000 1.406 79 M CA 0.199 55.503 55.300 0.007 0.000 1.089 79 M CB 0.084 32.687 32.600 0.006 0.000 1.782 79 M HN 0.107 nan 8.290 nan 0.000 0.457 80 N N 2.663 121.385 118.700 0.036 0.000 2.412 80 N HA -0.012 4.729 4.740 0.002 0.000 0.254 80 N C -1.701 173.869 175.510 0.100 0.000 1.232 80 N CA 0.706 53.783 53.050 0.046 0.000 0.880 80 N CB 0.430 38.913 38.487 -0.007 0.000 1.076 80 N HN 0.468 nan 8.380 nan 0.000 0.458 81 F N 2.742 122.668 119.950 -0.040 0.000 2.552 81 F HA 0.169 4.697 4.527 0.002 0.000 0.369 81 F C 1.402 177.130 175.800 -0.121 0.000 1.112 81 F CA -0.568 57.408 58.000 -0.040 0.000 1.129 81 F CB 0.347 39.383 39.000 0.060 0.000 1.360 81 F HN 0.511 nan 8.300 nan 0.000 0.473 82 S N 2.625 118.006 115.700 -0.532 0.000 2.447 82 S HA -0.214 4.257 4.470 0.002 0.000 0.233 82 S C 1.354 175.683 174.600 -0.452 0.000 1.006 82 S CA 0.962 58.872 58.200 -0.484 0.000 0.957 82 S CB -0.641 62.205 63.200 -0.591 0.000 0.773 82 S HN 0.664 nan 8.310 nan 0.000 0.507 83 Y N 2.102 122.190 120.300 -0.354 0.000 2.561 83 Y HA 0.369 4.920 4.550 0.002 0.000 0.291 83 Y C 1.680 177.698 175.900 0.196 0.000 1.141 83 Y CA -0.197 57.727 58.100 -0.294 0.000 1.303 83 Y CB -0.728 37.380 38.460 -0.586 0.000 1.015 83 Y HN 0.242 nan 8.280 nan 0.000 0.547 84 S N 0.954 116.925 115.700 0.452 0.000 2.580 84 S HA 0.154 4.625 4.470 0.002 0.000 0.274 84 S C 1.652 176.403 174.600 0.251 0.000 1.329 84 S CA -0.552 57.884 58.200 0.392 0.000 1.036 84 S CB 0.324 63.766 63.200 0.402 0.000 0.919 84 S HN 0.407 nan 8.310 nan 0.000 0.515 85 I N 2.422 123.113 120.570 0.202 0.000 2.335 85 I HA -0.119 4.052 4.170 0.002 0.000 0.251 85 I C 1.345 177.532 176.117 0.116 0.000 1.129 85 I CA 1.556 62.945 61.300 0.147 0.000 1.402 85 I CB -0.542 37.528 38.000 0.116 0.000 1.069 85 I HN 0.643 nan 8.210 nan 0.000 0.424 86 N N 0.441 119.210 118.700 0.115 0.000 2.203 86 N HA -0.005 4.736 4.740 0.002 0.000 0.207 86 N C 0.289 175.857 175.510 0.096 0.000 1.130 86 N CA 0.039 53.143 53.050 0.089 0.000 0.861 86 N CB -0.312 38.219 38.487 0.073 0.000 1.005 86 N HN 0.493 nan 8.380 nan 0.000 0.507 87 E N -0.354 119.925 120.200 0.132 0.000 2.971 87 E HA -0.188 4.163 4.350 0.002 0.000 0.278 87 E C -0.842 175.855 176.600 0.163 0.000 1.009 87 E CA 0.577 57.062 56.400 0.141 0.000 0.862 87 E CB -1.446 28.300 29.700 0.075 0.000 1.436 87 E HN 0.501 nan 8.360 nan 0.000 0.434 88 L N -0.203 121.112 121.223 0.153 0.000 2.309 88 L HA 0.554 4.895 4.340 0.002 0.000 0.261 88 L C 0.206 177.112 176.870 0.061 0.000 1.021 88 L CA -1.171 53.736 54.840 0.111 0.000 0.823 88 L CB 1.946 44.039 42.059 0.056 0.000 1.366 88 L HN -0.235 nan 8.230 nan 0.000 0.423 89 V N 0.862 120.766 119.914 -0.016 0.000 2.407 89 V HA 0.240 4.361 4.120 0.002 0.000 0.278 89 V C -0.128 175.961 176.094 -0.007 0.000 1.037 89 V CA -0.630 61.620 62.300 -0.083 0.000 0.900 89 V CB 1.313 33.039 31.823 -0.161 0.000 0.983 89 V HN 0.676 nan 8.190 nan 0.000 0.459 90 E N 3.488 123.715 120.200 0.045 0.000 2.277 90 E HA 0.513 4.864 4.350 0.002 0.000 0.274 90 E C -1.028 175.601 176.600 0.048 0.000 1.022 90 E CA -0.784 55.632 56.400 0.026 0.000 0.853 90 E CB 1.967 31.726 29.700 0.098 0.000 1.086 90 E HN 0.370 nan 8.360 nan 0.000 0.397 91 L N 2.983 124.163 121.223 -0.072 0.000 2.325 91 L HA 0.329 4.670 4.340 0.002 0.000 0.281 91 L C -1.460 175.327 176.870 -0.138 0.000 1.004 91 L CA -0.409 54.415 54.840 -0.026 0.000 0.823 91 L CB 0.785 42.815 42.059 -0.049 0.000 1.236 91 L HN 0.522 nan 8.230 nan 0.000 0.415 92 H N 3.355 122.457 119.070 0.053 0.000 2.495 92 H HA 0.582 5.139 4.556 0.002 0.000 0.348 92 H C -0.706 174.664 175.328 0.071 0.000 1.113 92 H CA -0.530 55.549 56.048 0.052 0.000 1.195 92 H CB 1.568 31.359 29.762 0.048 0.000 1.521 92 H HN 0.480 nan 8.280 nan 0.000 0.509 93 R N 2.351 122.942 120.500 0.150 0.000 2.338 93 R HA 0.475 4.816 4.340 0.002 0.000 0.317 93 R C -0.732 175.641 176.300 0.121 0.000 0.968 93 R CA -0.445 55.728 56.100 0.122 0.000 0.849 93 R CB 0.626 30.966 30.300 0.067 0.000 1.128 93 R HN 0.828 nan 8.270 nan 0.000 0.448 94 S N 1.978 117.754 115.700 0.127 0.000 2.715 94 S HA 0.266 4.737 4.470 0.002 0.000 0.307 94 S C 0.202 174.826 174.600 0.040 0.000 1.119 94 S CA -0.853 57.395 58.200 0.080 0.000 0.937 94 S CB 1.575 64.830 63.200 0.092 0.000 1.150 94 S HN 0.574 nan 8.310 nan 0.000 0.521 95 D N 0.815 121.213 120.400 -0.004 0.000 2.123 95 D HA -0.115 4.526 4.640 0.002 0.000 0.196 95 D C 1.596 177.862 176.300 -0.057 0.000 0.992 95 D CA 1.905 55.889 54.000 -0.026 0.000 0.833 95 D CB -0.079 40.697 40.800 -0.040 0.000 0.954 95 D HN 0.849 nan 8.370 nan 0.000 0.455 96 E N -1.735 118.377 120.200 -0.148 0.000 2.276 96 E HA -0.061 4.290 4.350 0.002 0.000 0.193 96 E C -0.331 176.159 176.600 -0.184 0.000 0.983 96 E CA 0.149 56.380 56.400 -0.282 0.000 0.861 96 E CB 0.329 29.683 29.700 -0.577 0.000 0.817 96 E HN 0.111 nan 8.360 nan 0.000 0.485 97 Y N -0.203 120.140 120.300 0.072 0.000 2.499 97 Y HA 0.436 4.987 4.550 0.001 0.000 0.347 97 Y C -0.714 175.255 175.900 0.115 0.000 0.987 97 Y CA -1.481 56.681 58.100 0.103 0.000 1.044 97 Y CB 1.525 40.055 38.460 0.117 0.000 1.245 97 Y HN -0.069 nan 8.280 nan 0.000 0.461 98 L N 3.094 124.518 121.223 0.335 0.000 2.265 98 L HA 0.452 4.793 4.340 0.002 0.000 0.289 98 L C -0.476 176.565 176.870 0.286 0.000 1.033 98 L CA -0.348 54.633 54.840 0.235 0.000 0.814 98 L CB 1.055 43.203 42.059 0.148 0.000 1.203 98 L HN 0.705 nan 8.230 nan 0.000 0.423 99 Q N 4.864 124.823 119.800 0.266 0.000 2.333 99 Q HA 0.463 4.804 4.340 0.002 0.000 0.268 99 Q C -1.491 174.689 176.000 0.300 0.000 1.007 99 Q CA -0.661 55.317 55.803 0.291 0.000 0.810 99 Q CB 1.341 30.233 28.738 0.257 0.000 1.264 99 Q HN 0.643 nan 8.270 nan 0.000 0.452 100 L N 4.040 125.461 121.223 0.330 0.000 2.331 100 L HA 0.506 4.847 4.340 0.002 0.000 0.278 100 L C 0.093 177.237 176.870 0.457 0.000 1.106 100 L CA -0.079 54.942 54.840 0.302 0.000 0.824 100 L CB 0.905 43.071 42.059 0.179 0.000 1.142 100 L HN 0.550 nan 8.230 nan 0.000 0.443 101 R N 2.758 123.485 120.500 0.379 0.000 2.651 101 R HA 0.762 5.103 4.340 0.002 0.000 0.278 101 R C -2.042 174.364 176.300 0.176 0.000 1.010 101 R CA -0.545 55.734 56.100 0.298 0.000 0.896 101 R CB 2.564 32.986 30.300 0.203 0.000 1.211 101 R HN 0.402 nan 8.270 nan 0.000 0.456 102 V N 4.458 124.391 119.914 0.032 0.000 2.888 102 V HA 0.482 4.603 4.120 0.002 0.000 0.309 102 V C -1.393 174.711 176.094 0.016 0.000 1.114 102 V CA -0.607 61.680 62.300 -0.023 0.000 0.940 102 V CB 2.485 34.192 31.823 -0.194 0.000 1.021 102 V HN 0.541 nan 8.190 nan 0.000 0.426 103 V N 7.298 127.257 119.914 0.075 0.000 2.350 103 V HA 0.473 4.595 4.120 0.002 0.000 0.276 103 V C 0.099 176.285 176.094 0.154 0.000 1.028 103 V CA -0.608 61.750 62.300 0.097 0.000 0.860 103 V CB 1.261 33.133 31.823 0.082 0.000 0.990 103 V HN 0.617 nan 8.190 nan 0.000 0.453 104 I N 4.399 125.076 120.570 0.178 0.000 2.519 104 I HA 0.283 4.454 4.170 0.002 0.000 0.287 104 I C 0.481 176.736 176.117 0.231 0.000 1.047 104 I CA -0.076 61.379 61.300 0.259 0.000 1.381 104 I CB 0.975 39.162 38.000 0.313 0.000 1.417 104 I HN 0.629 nan 8.210 nan 0.000 0.540 105 K N 3.378 123.963 120.400 0.308 0.000 2.144 105 K HA 0.037 4.358 4.320 0.002 0.000 0.270 105 K C 0.687 177.380 176.600 0.155 0.000 1.005 105 K CA -0.361 56.069 56.287 0.238 0.000 0.932 105 K CB 0.965 33.655 32.500 0.317 0.000 1.021 105 K HN 0.515 nan 8.250 nan 0.000 0.462 106 D N 2.467 122.897 120.400 0.050 0.000 2.116 106 D HA -0.210 4.431 4.640 0.002 0.000 0.193 106 D C 0.738 176.955 176.300 -0.138 0.000 0.998 106 D CA 1.801 55.777 54.000 -0.040 0.000 0.836 106 D CB 0.087 40.907 40.800 0.033 0.000 0.951 106 D HN 0.613 nan 8.370 nan 0.000 0.449 107 D N -1.452 118.846 120.400 -0.170 0.000 2.239 107 D HA -0.192 4.449 4.640 0.002 0.000 0.202 107 D C 0.846 176.928 176.300 -0.365 0.000 0.993 107 D CA 0.952 54.760 54.000 -0.320 0.000 0.874 107 D CB -0.168 40.288 40.800 -0.574 0.000 0.922 107 D HN 0.475 nan 8.370 nan 0.000 0.464 108 Y N -1.126 119.205 120.300 0.052 0.000 2.524 108 Y HA 0.195 4.746 4.550 0.002 0.000 0.266 108 Y C 1.407 177.338 175.900 0.052 0.000 1.180 108 Y CA -0.278 57.872 58.100 0.084 0.000 1.244 108 Y CB 0.355 38.904 38.460 0.149 0.000 1.125 108 Y HN -0.098 nan 8.280 nan 0.000 0.524 109 V N -4.368 115.491 119.914 -0.093 0.000 3.253 109 V HA 0.253 4.374 4.120 0.002 0.000 0.320 109 V C 0.723 176.590 176.094 -0.379 0.000 1.442 109 V CA 0.171 62.312 62.300 -0.264 0.000 1.097 109 V CB -0.325 31.321 31.823 -0.295 0.000 1.008 109 V HN 0.276 nan 8.190 nan 0.000 0.463 110 H N 0.108 119.174 119.070 -0.006 0.000 2.586 110 H HA 0.437 4.994 4.556 0.002 0.000 0.273 110 H C -0.339 174.986 175.328 -0.004 0.000 0.997 110 H CA 0.324 56.360 56.048 -0.020 0.000 1.177 110 H CB 0.927 30.681 29.762 -0.013 0.000 1.471 110 H HN 0.517 nan 8.280 nan 0.000 0.538 111 D N -0.376 120.085 120.400 0.101 0.000 2.788 111 D HA 0.184 4.825 4.640 0.002 0.000 0.247 111 D C 1.224 177.596 176.300 0.119 0.000 1.236 111 D CA -0.490 53.572 54.000 0.104 0.000 0.898 111 D CB 1.795 42.666 40.800 0.119 0.000 1.401 111 D HN 0.212 nan 8.370 nan 0.000 0.549 112 G N 2.886 111.745 108.800 0.098 0.000 2.422 112 G HA2 -0.139 3.823 3.960 0.002 0.000 0.218 112 G HA3 -0.139 3.823 3.960 0.002 0.000 0.218 112 G C 1.583 176.566 174.900 0.139 0.000 1.140 112 G CA 0.495 45.674 45.100 0.132 0.000 0.775 112 G HN 0.599 nan 8.290 nan 0.000 0.545 113 I N 0.264 120.893 120.570 0.099 0.000 2.233 113 I HA -0.098 4.074 4.170 0.002 0.000 0.243 113 I C 2.702 178.861 176.117 0.069 0.000 1.093 113 I CA 0.340 61.683 61.300 0.072 0.000 1.380 113 I CB -0.269 37.764 38.000 0.054 0.000 1.067 113 I HN -0.006 nan 8.210 nan 0.000 0.413 114 V N 0.664 120.639 119.914 0.102 0.000 2.295 114 V HA -0.300 3.821 4.120 0.002 0.000 0.246 114 V C 2.334 178.468 176.094 0.068 0.000 1.049 114 V CA 1.919 64.282 62.300 0.104 0.000 1.024 114 V CB -0.712 31.228 31.823 0.194 0.000 0.648 114 V HN 0.330 nan 8.190 nan 0.000 0.447 115 F N 1.389 121.328 119.950 -0.020 0.000 2.269 115 F HA -0.133 4.396 4.527 0.002 0.000 0.301 115 F C 2.240 178.002 175.800 -0.063 0.000 1.082 115 F CA 0.967 58.938 58.000 -0.048 0.000 1.360 115 F CB -0.480 38.513 39.000 -0.011 0.000 1.041 115 F HN 0.081 nan 8.300 nan 0.000 0.512 116 A N -0.370 122.437 122.820 -0.021 0.000 1.972 116 A HA -0.229 4.092 4.320 0.002 0.000 0.219 116 A C 2.065 179.561 177.584 -0.147 0.000 1.169 116 A CA 1.830 53.816 52.037 -0.086 0.000 0.635 116 A CB -0.747 18.245 19.000 -0.014 0.000 0.810 116 A HN 0.429 nan 8.150 nan 0.000 0.446 117 E N 0.356 120.448 120.200 -0.180 0.000 2.107 117 E HA -0.083 4.268 4.350 0.002 0.000 0.191 117 E C 1.685 178.081 176.600 -0.340 0.000 0.982 117 E CA 1.131 57.412 56.400 -0.199 0.000 0.809 117 E CB -0.403 29.177 29.700 -0.200 0.000 0.756 117 E HN 0.630 nan 8.360 nan 0.000 0.459 118 I N 0.304 120.515 120.570 -0.598 0.000 2.163 118 I HA -0.300 3.871 4.170 0.002 0.000 0.243 118 I C 2.297 178.256 176.117 -0.263 0.000 1.085 118 I CA 1.077 61.995 61.300 -0.636 0.000 1.347 118 I CB -0.327 37.258 38.000 -0.693 0.000 1.044 118 I HN 0.173 nan 8.210 nan 0.000 0.408 119 L N -0.291 120.702 121.223 -0.382 0.000 2.042 119 L HA -0.284 4.057 4.340 0.002 0.000 0.210 119 L C 2.767 179.686 176.870 0.082 0.000 1.076 119 L CA 1.463 56.211 54.840 -0.153 0.000 0.749 119 L CB -0.955 40.971 42.059 -0.222 0.000 0.893 119 L HN 0.427 nan 8.230 nan 0.000 0.432 120 H N 0.038 119.084 119.070 -0.040 0.000 2.326 120 H HA -0.187 4.370 4.556 0.002 0.000 0.301 120 H C 2.157 177.571 175.328 0.143 0.000 1.081 120 H CA 1.868 57.941 56.048 0.041 0.000 1.334 120 H CB 0.434 30.185 29.762 -0.019 0.000 1.385 120 H HN 0.254 nan 8.280 nan 0.000 0.504 121 E N 0.411 120.698 120.200 0.145 0.000 2.051 121 E HA -0.176 4.175 4.350 0.002 0.000 0.192 121 E C 2.194 178.994 176.600 0.333 0.000 0.991 121 E CA 1.101 57.614 56.400 0.188 0.000 0.799 121 E CB -0.737 29.077 29.700 0.190 0.000 0.748 121 E HN 0.375 nan 8.360 nan 0.000 0.449 122 F N -0.131 119.997 119.950 0.295 0.000 2.095 122 F HA -0.231 4.297 4.527 0.002 0.000 0.298 122 F C 2.187 178.043 175.800 0.093 0.000 1.104 122 F CA 1.912 60.029 58.000 0.195 0.000 1.232 122 F CB -0.757 38.306 39.000 0.105 0.000 0.987 122 F HN 0.217 nan 8.300 nan 0.000 0.475 123 Y N 0.863 121.153 120.300 -0.018 0.000 2.224 123 Y HA -0.259 4.292 4.550 0.002 0.000 0.289 123 Y C 2.326 178.113 175.900 -0.189 0.000 1.146 123 Y CA 1.782 59.807 58.100 -0.125 0.000 1.182 123 Y CB -0.516 37.892 38.460 -0.087 0.000 0.983 123 Y HN 0.065 nan 8.280 nan 0.000 0.524 124 Q N 0.471 120.167 119.800 -0.174 0.000 2.170 124 Q HA -0.143 4.198 4.340 0.002 0.000 0.203 124 Q C 2.143 177.993 176.000 -0.251 0.000 0.976 124 Q CA 1.352 57.011 55.803 -0.242 0.000 0.858 124 Q CB -0.380 28.263 28.738 -0.159 0.000 0.907 124 Q HN 0.445 nan 8.270 nan 0.000 0.433 125 R N -0.062 120.296 120.500 -0.237 0.000 2.092 125 R HA 0.067 4.408 4.340 0.002 0.000 0.231 125 R C 2.261 178.346 176.300 -0.358 0.000 1.119 125 R CA 0.936 56.875 56.100 -0.269 0.000 0.970 125 R CB -0.573 29.558 30.300 -0.281 0.000 0.864 125 R HN 0.383 nan 8.270 nan 0.000 0.440 126 M N 0.616 119.955 119.600 -0.435 0.000 2.117 126 M HA -0.147 4.334 4.480 0.002 0.000 0.262 126 M C 2.020 178.176 176.300 -0.241 0.000 1.065 126 M CA 1.642 56.786 55.300 -0.261 0.000 1.114 126 M CB -0.296 32.173 32.600 -0.217 0.000 1.361 126 M HN 0.137 nan 8.290 nan 0.000 0.408 127 E N 0.535 120.492 120.200 -0.405 0.000 2.077 127 E HA -0.182 4.169 4.350 0.002 0.000 0.193 127 E C 1.949 178.414 176.600 -0.224 0.000 0.989 127 E CA 1.268 57.463 56.400 -0.341 0.000 0.800 127 E CB -0.204 29.254 29.700 -0.405 0.000 0.746 127 E HN 0.545 nan 8.360 nan 0.000 0.452 128 I N 0.649 121.083 120.570 -0.227 0.000 2.202 128 I HA -0.257 3.914 4.170 0.002 0.000 0.242 128 I C 2.477 178.463 176.117 -0.218 0.000 1.091 128 I CA 0.546 61.733 61.300 -0.188 0.000 1.368 128 I CB -0.131 37.767 38.000 -0.171 0.000 1.058 128 I HN 0.119 nan 8.210 nan 0.000 0.410 129 L N 1.196 122.235 121.223 -0.307 0.000 2.093 129 L HA -0.204 4.137 4.340 0.002 0.000 0.208 129 L C 2.092 178.724 176.870 -0.396 0.000 1.085 129 L CA 1.878 56.463 54.840 -0.426 0.000 0.755 129 L CB -0.929 40.710 42.059 -0.699 0.000 0.904 129 L HN 0.218 nan 8.230 nan 0.000 0.435 130 N N -0.522 118.015 118.700 -0.272 0.000 2.223 130 N HA -0.130 4.611 4.740 0.002 0.000 0.185 130 N C 1.851 177.325 175.510 -0.061 0.000 1.016 130 N CA 1.377 54.399 53.050 -0.046 0.000 0.863 130 N CB -0.432 38.111 38.487 0.093 0.000 0.983 130 N HN 0.418 nan 8.380 nan 0.000 0.429 131 G N -0.517 108.226 108.800 -0.095 0.000 2.443 131 G HA2 -0.133 3.828 3.960 0.002 0.000 0.219 131 G HA3 -0.133 3.828 3.960 0.002 0.000 0.219 131 G C 1.222 176.083 174.900 -0.065 0.000 1.131 131 G CA 1.183 46.241 45.100 -0.070 0.000 0.775 131 G HN 0.358 nan 8.290 nan 0.000 0.547 132 V N -2.190 117.670 119.914 -0.091 0.000 3.578 132 V HA 0.493 4.614 4.120 0.002 0.000 0.290 132 V C 0.956 177.011 176.094 -0.066 0.000 1.376 132 V CA -0.339 61.917 62.300 -0.074 0.000 1.083 132 V CB -0.347 31.424 31.823 -0.086 0.000 0.911 132 V HN 0.109 nan 8.190 nan 0.000 0.433 133 L N 0.000 121.180 121.223 -0.072 0.000 2.949 133 L HA 0.000 4.341 4.340 0.002 0.000 0.249 133 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 133 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502