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 2bg6_1_B DATA FIRST_RESID 32 DATA SEQUENCE KTVIKNETGT ISISXQLNKN VWVHTELGSX XXXXAVPSNG LVLNTSKGLV DATA SEQUENCE LVDSSWDDKL TKELIEMVEX KKFQKRXVTD VIITHAHADC IGGIKTLKER DATA SEQUENCE XGIKAHSTAL TAELAKKNGX XXXXXXXXXX XXXXXYEEPL GDLQTVTNLK DATA SEQUENCE FGNMKVETFY PGKGHTEDNI VVWLXXXPQY XXXNILVGGX LVKSTSAKDL DATA SEQUENCE GNVADAYVNE WSTSIENVLK RYRNINAVVP GHGEXXXXXX XXXXXVGDKG DATA SEQUENCE LLLHTLDLLK 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.547 176.600 -0.088 0.000 0.988 32 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 32 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 33 T N 1.027 115.501 114.554 -0.133 0.000 2.937 33 T HA 0.535 4.884 4.350 -0.001 0.000 0.297 33 T C -1.058 173.632 174.700 -0.018 0.000 0.991 33 T CA -0.555 61.505 62.100 -0.066 0.000 0.990 33 T CB 1.446 70.261 68.868 -0.089 0.000 0.991 33 T HN 0.161 nan 8.240 nan 0.000 0.440 34 V N 4.817 124.777 119.914 0.077 0.000 2.531 34 V HA 0.572 4.691 4.120 -0.001 0.000 0.301 34 V C -0.435 175.753 176.094 0.156 0.000 1.034 34 V CA -0.846 61.535 62.300 0.136 0.000 0.865 34 V CB 1.829 33.699 31.823 0.077 0.000 0.995 34 V HN 0.811 nan 8.190 nan 0.000 0.424 35 I N 4.650 125.341 120.570 0.203 0.000 2.412 35 I HA 0.579 4.749 4.170 -0.001 0.000 0.296 35 I C -0.046 176.122 176.117 0.085 0.000 0.987 35 I CA -0.456 60.911 61.300 0.112 0.000 1.180 35 I CB 1.679 39.713 38.000 0.058 0.000 1.340 35 I HN 0.567 nan 8.210 nan 0.000 0.455 36 K N 3.953 124.384 120.400 0.052 0.000 2.466 36 K HA 0.439 4.758 4.320 -0.001 0.000 0.260 36 K C -1.193 175.422 176.600 0.026 0.000 1.011 36 K CA -1.082 55.233 56.287 0.047 0.000 0.871 36 K CB 1.726 34.255 32.500 0.048 0.000 1.404 36 K HN 0.574 nan 8.250 nan 0.000 0.450 37 N N 0.092 118.808 118.700 0.026 0.000 2.413 37 N HA 0.057 4.796 4.740 -0.001 0.000 0.266 37 N C 0.365 175.885 175.510 0.016 0.000 1.238 37 N CA -0.281 52.778 53.050 0.015 0.000 0.972 37 N CB 0.376 38.873 38.487 0.017 0.000 1.210 37 N HN 0.579 nan 8.380 nan 0.000 0.547 38 E N -1.084 119.122 120.200 0.010 0.000 2.160 38 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 38 E C 0.999 177.606 176.600 0.012 0.000 0.991 38 E CA 1.915 58.320 56.400 0.010 0.000 0.810 38 E CB -0.253 29.450 29.700 0.005 0.000 0.742 38 E HN 0.860 nan 8.360 nan 0.000 0.466 39 T N -3.241 111.321 114.554 0.014 0.000 3.088 39 T HA 0.184 4.534 4.350 -0.001 0.000 0.259 39 T C 1.612 176.324 174.700 0.019 0.000 1.122 39 T CA 0.443 62.551 62.100 0.014 0.000 1.095 39 T CB 0.458 69.333 68.868 0.011 0.000 0.930 39 T HN 0.281 nan 8.240 nan 0.000 0.508 40 G N 1.425 110.241 108.800 0.027 0.000 2.159 40 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.256 40 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.256 40 G C 0.985 175.913 174.900 0.046 0.000 0.977 40 G CA 0.961 46.083 45.100 0.036 0.000 0.652 40 G HN 0.918 nan 8.290 nan 0.000 0.531 41 T N -1.766 112.816 114.554 0.045 0.000 3.055 41 T HA 0.488 4.837 4.350 -0.001 0.000 0.265 41 T C 0.968 175.723 174.700 0.090 0.000 1.111 41 T CA 1.120 63.255 62.100 0.059 0.000 1.118 41 T CB 0.327 69.222 68.868 0.045 0.000 0.909 41 T HN 0.598 nan 8.240 nan 0.000 0.501 42 I N 1.710 122.329 120.570 0.082 0.000 2.533 42 I HA 0.521 4.690 4.170 -0.001 0.000 0.290 42 I C -0.786 175.387 176.117 0.093 0.000 1.056 42 I CA -0.929 60.429 61.300 0.097 0.000 1.057 42 I CB 2.414 40.458 38.000 0.073 0.000 1.240 42 I HN 0.253 nan 8.210 nan 0.000 0.423 43 S N 5.634 121.407 115.700 0.122 0.000 2.550 43 S HA 0.800 5.269 4.470 -0.001 0.000 0.270 43 S C -1.212 173.496 174.600 0.181 0.000 1.145 43 S CA -0.755 57.523 58.200 0.129 0.000 0.852 43 S CB 2.123 65.392 63.200 0.115 0.000 1.119 43 S HN 0.340 nan 8.310 nan 0.000 0.465 44 I N 2.081 122.783 120.570 0.220 0.000 2.447 44 I HA 0.590 4.759 4.170 -0.001 0.000 0.287 44 I C 0.069 176.470 176.117 0.473 0.000 1.023 44 I CA 0.011 61.521 61.300 0.350 0.000 1.083 44 I CB 1.991 40.180 38.000 0.314 0.000 1.245 44 I HN 0.775 nan 8.210 nan 0.000 0.434 48 L N 2.396 123.348 121.223 -0.451 0.000 2.316 48 L HA 0.309 4.648 4.340 -0.001 0.000 0.207 48 L C 0.707 177.429 176.870 -0.247 0.000 1.070 48 L CA 0.696 55.374 54.840 -0.270 0.000 0.820 48 L CB 0.129 42.060 42.059 -0.213 0.000 0.992 48 L HN 0.700 nan 8.230 nan 0.000 0.466 49 N N -2.761 115.769 118.700 -0.285 0.000 3.179 49 N HA 0.046 4.785 4.740 -0.001 0.000 0.250 49 N C -0.093 175.347 175.510 -0.116 0.000 1.507 49 N CA -0.619 52.333 53.050 -0.164 0.000 0.883 49 N CB 1.677 40.121 38.487 -0.071 0.000 1.435 49 N HN -0.380 nan 8.380 nan 0.000 0.532 50 K N 0.356 120.763 120.400 0.012 0.000 2.071 50 K HA -0.110 4.209 4.320 -0.001 0.000 0.217 50 K C 0.770 177.494 176.600 0.207 0.000 1.054 50 K CA 2.200 58.555 56.287 0.114 0.000 0.937 50 K CB -0.397 32.176 32.500 0.122 0.000 0.719 50 K HN 0.559 nan 8.250 nan 0.000 0.454 51 N N -0.702 118.071 118.700 0.121 0.000 2.187 51 N HA 0.091 4.830 4.740 -0.001 0.000 0.212 51 N C -1.205 174.320 175.510 0.026 0.000 1.152 51 N CA 0.034 53.141 53.050 0.094 0.000 0.872 51 N CB 1.316 39.835 38.487 0.053 0.000 1.025 51 N HN -0.093 nan 8.380 nan 0.000 0.514 52 V N 1.354 121.259 119.914 -0.015 0.000 2.444 52 V HA 0.442 4.561 4.120 -0.001 0.000 0.294 52 V C -1.070 175.057 176.094 0.054 0.000 1.022 52 V CA -0.723 61.528 62.300 -0.082 0.000 0.850 52 V CB 1.312 32.891 31.823 -0.406 0.000 0.992 52 V HN 0.059 nan 8.190 nan 0.000 0.426 53 W N 2.684 123.923 121.300 -0.102 0.000 2.864 53 W HA 0.749 5.408 4.660 -0.001 0.000 0.343 53 W C -0.613 175.896 176.519 -0.018 0.000 1.109 53 W CA -0.855 56.483 57.345 -0.011 0.000 1.192 53 W CB 1.859 31.383 29.460 0.106 0.000 1.426 53 W HN 0.273 nan 8.180 nan 0.000 0.529 54 V N 2.584 122.622 119.914 0.207 0.000 2.427 54 V HA 0.300 4.419 4.120 -0.001 0.000 0.286 54 V C -0.338 175.862 176.094 0.176 0.000 1.034 54 V CA -0.789 61.564 62.300 0.090 0.000 0.893 54 V CB 0.773 32.606 31.823 0.016 0.000 0.982 54 V HN 0.568 nan 8.190 nan 0.000 0.452 55 H N 1.108 120.242 119.070 0.106 0.000 2.469 55 H HA 0.807 5.362 4.556 -0.001 0.000 0.342 55 H C -0.686 174.691 175.328 0.082 0.000 1.115 55 H CA -0.674 55.435 56.048 0.101 0.000 1.204 55 H CB 1.618 31.424 29.762 0.073 0.000 1.492 55 H HN 0.479 nan 8.280 nan 0.000 0.499 56 T N 3.796 118.491 114.554 0.235 0.000 2.881 56 T HA 0.407 4.756 4.350 -0.001 0.000 0.290 56 T C -0.874 173.962 174.700 0.226 0.000 1.000 56 T CA -0.848 61.364 62.100 0.187 0.000 0.978 56 T CB 1.318 70.268 68.868 0.136 0.000 0.997 56 T HN 0.705 nan 8.240 nan 0.000 0.443 57 E N 1.742 122.102 120.200 0.266 0.000 2.288 57 E HA 0.597 4.947 4.350 -0.001 0.000 0.268 57 E C -0.894 175.941 176.600 0.391 0.000 0.885 57 E CA -0.706 55.871 56.400 0.295 0.000 0.767 57 E CB 1.783 31.676 29.700 0.322 0.000 1.220 57 E HN 0.422 nan 8.360 nan 0.000 0.427 58 L N 1.613 122.986 121.223 0.249 0.000 2.289 58 L HA 0.665 5.004 4.340 -0.001 0.000 0.285 58 L C 0.447 177.278 176.870 -0.066 0.000 1.049 58 L CA -0.800 54.117 54.840 0.127 0.000 0.804 58 L CB 1.399 43.483 42.059 0.042 0.000 1.195 58 L HN 0.610 nan 8.230 nan 0.000 0.428 59 G N 1.527 110.044 108.800 -0.471 0.000 2.417 59 G HA2 0.461 4.420 3.960 -0.001 0.000 0.320 59 G HA3 0.461 4.420 3.960 -0.001 0.000 0.320 59 G C -0.606 173.958 174.900 -0.561 0.000 1.204 59 G CA -0.170 44.369 45.100 -0.935 0.000 0.923 59 G HN 0.518 nan 8.290 nan 0.000 0.466 67 V N 4.893 124.699 119.914 -0.180 0.000 2.378 67 V HA 0.600 4.719 4.120 -0.001 0.000 0.288 67 V C -2.075 174.060 176.094 0.068 0.000 1.016 67 V CA -1.449 60.782 62.300 -0.115 0.000 0.840 67 V CB 1.724 33.437 31.823 -0.183 0.000 0.994 67 V HN 0.800 nan 8.190 nan 0.000 0.431 68 P HA 0.285 nan 4.420 nan 0.000 0.277 68 P C -0.627 176.889 177.300 0.360 0.000 1.240 68 P CA -0.195 63.047 63.100 0.237 0.000 0.798 68 P CB 1.690 33.479 31.700 0.148 0.000 0.979 69 S N 1.754 117.692 115.700 0.396 0.000 2.575 69 S HA 0.396 4.865 4.470 -0.001 0.000 0.278 69 S C -0.803 173.866 174.600 0.115 0.000 1.139 69 S CA -0.748 57.634 58.200 0.303 0.000 0.954 69 S CB 0.351 63.505 63.200 -0.076 0.000 1.054 69 S HN 0.301 nan 8.310 nan 0.000 0.483 70 N N 1.903 120.622 118.700 0.031 0.000 2.492 70 N HA 0.754 5.493 4.740 -0.001 0.000 0.289 70 N C 0.173 175.505 175.510 -0.296 0.000 1.133 70 N CA -0.230 52.754 53.050 -0.111 0.000 0.961 70 N CB 1.724 40.168 38.487 -0.072 0.000 1.186 70 N HN 0.821 nan 8.380 nan 0.000 0.493 71 G N -0.426 107.990 108.800 -0.641 0.000 2.749 71 G HA2 0.635 4.594 3.960 -0.001 0.000 0.300 71 G HA3 0.635 4.594 3.960 -0.001 0.000 0.300 71 G C -1.867 172.657 174.900 -0.627 0.000 1.352 71 G CA -0.234 44.351 45.100 -0.859 0.000 0.789 71 G HN 0.369 nan 8.290 nan 0.000 0.509 72 L N -0.505 120.571 121.223 -0.245 0.000 2.388 72 L HA 0.788 5.128 4.340 -0.001 0.000 0.264 72 L C -0.828 176.133 176.870 0.152 0.000 0.998 72 L CA -0.774 54.055 54.840 -0.019 0.000 0.817 72 L CB 2.456 44.484 42.059 -0.051 0.000 1.338 72 L HN 0.382 nan 8.230 nan 0.000 0.414 73 V N 4.889 124.877 119.914 0.124 0.000 2.444 73 V HA 0.520 4.639 4.120 -0.001 0.000 0.294 73 V C -0.580 175.457 176.094 -0.094 0.000 1.022 73 V CA -0.564 61.752 62.300 0.027 0.000 0.850 73 V CB 1.651 33.501 31.823 0.046 0.000 0.992 73 V HN 0.503 nan 8.190 nan 0.000 0.426 74 L N 3.961 125.068 121.223 -0.193 0.000 2.325 74 L HA 0.548 4.887 4.340 -0.001 0.000 0.281 74 L C -0.219 176.459 176.870 -0.320 0.000 1.004 74 L CA -0.529 54.176 54.840 -0.225 0.000 0.823 74 L CB 1.723 43.665 42.059 -0.195 0.000 1.236 74 L HN 0.583 nan 8.230 nan 0.000 0.415 75 N N 2.334 120.813 118.700 -0.370 0.000 2.437 75 N HA 0.312 5.052 4.740 -0.001 0.000 0.243 75 N C -0.440 174.965 175.510 -0.174 0.000 1.041 75 N CA -0.145 52.658 53.050 -0.411 0.000 0.940 75 N CB 0.940 39.071 38.487 -0.593 0.000 1.133 75 N HN 0.719 nan 8.380 nan 0.000 0.506 76 T N -0.516 113.964 114.554 -0.124 0.000 2.926 76 T HA 0.348 4.697 4.350 -0.001 0.000 0.289 76 T C 1.015 175.712 174.700 -0.005 0.000 1.054 76 T CA -0.415 61.669 62.100 -0.027 0.000 1.015 76 T CB 0.758 69.639 68.868 0.022 0.000 1.167 76 T HN 0.306 nan 8.240 nan 0.000 0.526 77 S N -0.161 115.556 115.700 0.029 0.000 2.603 77 S HA 0.080 4.549 4.470 -0.001 0.000 0.229 77 S C 1.043 175.666 174.600 0.039 0.000 0.972 77 S CA -0.093 58.126 58.200 0.031 0.000 0.935 77 S CB -0.357 62.865 63.200 0.035 0.000 0.769 77 S HN 0.624 nan 8.310 nan 0.000 0.536 78 K N 1.375 121.809 120.400 0.057 0.000 2.373 78 K HA 0.430 4.749 4.320 -0.001 0.000 0.202 78 K C 1.004 177.634 176.600 0.049 0.000 1.025 78 K CA 0.474 56.806 56.287 0.075 0.000 1.115 78 K CB 0.298 32.887 32.500 0.147 0.000 0.858 78 K HN 0.518 nan 8.250 nan 0.000 0.525 79 G N 0.788 109.592 108.800 0.007 0.000 2.434 79 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.671 79 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.671 79 G C -1.289 173.557 174.900 -0.090 0.000 1.280 79 G CA -1.075 44.009 45.100 -0.026 0.000 0.975 79 G HN 0.043 nan 8.290 nan 0.000 0.510 80 L N -0.152 121.003 121.223 -0.113 0.000 2.326 80 L HA 0.621 4.961 4.340 -0.001 0.000 0.278 80 L C 0.309 177.056 176.870 -0.205 0.000 1.092 80 L CA -0.958 53.771 54.840 -0.184 0.000 0.810 80 L CB 1.448 43.409 42.059 -0.162 0.000 1.153 80 L HN 0.437 nan 8.230 nan 0.000 0.439 81 V N 4.822 124.568 119.914 -0.280 0.000 2.487 81 V HA 0.466 4.585 4.120 -0.001 0.000 0.298 81 V C 0.019 175.976 176.094 -0.228 0.000 1.028 81 V CA -0.485 61.606 62.300 -0.348 0.000 0.860 81 V CB 1.965 33.367 31.823 -0.701 0.000 0.991 81 V HN 0.521 nan 8.190 nan 0.000 0.427 82 L N 4.318 125.453 121.223 -0.146 0.000 2.330 82 L HA 0.687 5.026 4.340 -0.001 0.000 0.271 82 L C -0.651 176.212 176.870 -0.012 0.000 1.013 82 L CA -1.032 53.780 54.840 -0.048 0.000 0.816 82 L CB 2.229 44.268 42.059 -0.034 0.000 1.287 82 L HN 0.314 nan 8.230 nan 0.000 0.435 83 V N 1.704 121.646 119.914 0.048 0.000 2.313 83 V HA 0.339 4.458 4.120 -0.001 0.000 0.278 83 V C -0.800 175.345 176.094 0.086 0.000 1.017 83 V CA -0.414 61.906 62.300 0.033 0.000 0.823 83 V CB 0.786 32.607 31.823 -0.002 0.000 1.010 83 V HN 0.812 nan 8.190 nan 0.000 0.443 84 D N 2.482 122.917 120.400 0.059 0.000 10.770 84 D HA -0.139 4.500 4.640 -0.001 0.000 0.340 84 D C 0.384 176.739 176.300 0.091 0.000 3.132 84 D CA 1.039 55.064 54.000 0.041 0.000 2.696 84 D CB 0.001 40.800 40.800 -0.002 0.000 1.209 84 D HN 0.750 nan 8.370 nan 0.000 0.941 85 S N 0.109 115.803 115.700 -0.010 0.000 2.666 85 S HA 0.735 5.204 4.470 -0.001 0.000 0.230 85 S C 0.526 175.107 174.600 -0.032 0.000 1.146 85 S CA 0.387 58.559 58.200 -0.047 0.000 1.162 85 S CB 1.688 64.844 63.200 -0.074 0.000 1.085 85 S HN 0.624 nan 8.310 nan 0.000 0.514 86 S N -1.808 113.854 115.700 -0.063 0.000 2.851 86 S HA 0.450 4.919 4.470 -0.001 0.000 0.317 86 S C 0.102 174.657 174.600 -0.075 0.000 1.144 86 S CA -0.720 57.438 58.200 -0.070 0.000 0.862 86 S CB -0.118 63.108 63.200 0.043 0.000 1.259 86 S HN 0.679 nan 8.310 nan 0.000 0.564 87 W N 1.764 123.094 121.300 0.050 0.000 2.342 87 W HA 0.001 4.661 4.660 0.000 0.000 0.297 87 W C 0.767 177.318 176.519 0.053 0.000 1.213 87 W CA 1.326 58.702 57.345 0.052 0.000 1.251 87 W CB -0.202 29.291 29.460 0.055 0.000 1.136 87 W HN 0.776 nan 8.180 nan 0.000 0.526 88 D N -4.166 116.395 120.400 0.268 0.000 2.812 88 D HA 0.062 4.701 4.640 -0.001 0.000 0.318 88 D C 0.385 176.753 176.300 0.114 0.000 1.234 88 D CA -0.560 53.549 54.000 0.181 0.000 0.989 88 D CB 0.178 41.080 40.800 0.170 0.000 1.442 88 D HN -0.303 nan 8.370 nan 0.000 0.537 89 D N -0.450 120.004 120.400 0.091 0.000 2.149 89 D HA -0.084 4.555 4.640 -0.001 0.000 0.201 89 D C 1.448 177.776 176.300 0.047 0.000 0.972 89 D CA 0.918 54.953 54.000 0.058 0.000 0.835 89 D CB 0.195 41.026 40.800 0.052 0.000 0.966 89 D HN 0.334 nan 8.370 nan 0.000 0.476 90 K N 0.583 121.015 120.400 0.054 0.000 2.009 90 K HA -0.081 4.239 4.320 -0.001 0.000 0.210 90 K C 2.375 179.002 176.600 0.044 0.000 1.049 90 K CA 0.737 57.049 56.287 0.042 0.000 0.929 90 K CB -0.178 32.346 32.500 0.041 0.000 0.714 90 K HN 0.117 nan 8.250 nan 0.000 0.440 91 L N 0.499 121.764 121.223 0.070 0.000 2.141 91 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 91 L C 2.381 179.278 176.870 0.044 0.000 1.094 91 L CA 1.077 55.965 54.840 0.080 0.000 0.763 91 L CB -0.605 41.547 42.059 0.154 0.000 0.908 91 L HN 0.235 nan 8.230 nan 0.000 0.437 92 T N -0.640 113.934 114.554 0.032 0.000 2.770 92 T HA -0.195 4.155 4.350 -0.001 0.000 0.263 92 T C 1.951 176.636 174.700 -0.026 0.000 1.039 92 T CA 1.252 63.344 62.100 -0.013 0.000 1.142 92 T CB -0.021 68.842 68.868 -0.009 0.000 0.868 92 T HN 0.234 nan 8.240 nan 0.000 0.435 93 K N 0.975 121.371 120.400 -0.007 0.000 2.057 93 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 93 K C 2.320 178.910 176.600 -0.016 0.000 1.050 93 K CA 1.486 57.766 56.287 -0.012 0.000 0.935 93 K CB -0.041 32.459 32.500 -0.001 0.000 0.715 93 K HN 0.394 nan 8.250 nan 0.000 0.439 94 E N 0.408 120.604 120.200 -0.007 0.000 2.106 94 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 94 E C 2.035 178.621 176.600 -0.023 0.000 0.984 94 E CA 0.770 57.165 56.400 -0.009 0.000 0.806 94 E CB -0.054 29.650 29.700 0.007 0.000 0.750 94 E HN 0.268 nan 8.360 nan 0.000 0.458 95 L N 0.972 122.174 121.223 -0.035 0.000 2.046 95 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 95 L C 2.020 178.839 176.870 -0.085 0.000 1.077 95 L CA 1.596 56.393 54.840 -0.071 0.000 0.747 95 L CB -0.325 41.654 42.059 -0.135 0.000 0.896 95 L HN 0.246 nan 8.230 nan 0.000 0.432 96 I N -0.437 120.087 120.570 -0.078 0.000 2.226 96 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 96 I C 2.353 178.440 176.117 -0.049 0.000 1.100 96 I CA 1.495 62.754 61.300 -0.068 0.000 1.374 96 I CB -0.390 37.576 38.000 -0.057 0.000 1.057 96 I HN 0.358 nan 8.210 nan 0.000 0.413 97 E N 0.382 120.557 120.200 -0.041 0.000 2.150 97 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 97 E C 2.242 178.813 176.600 -0.048 0.000 0.985 97 E CA 1.156 57.534 56.400 -0.037 0.000 0.814 97 E CB -0.087 29.596 29.700 -0.029 0.000 0.752 97 E HN 0.486 nan 8.360 nan 0.000 0.466 98 M N 0.486 120.054 119.600 -0.054 0.000 2.099 98 M HA -0.149 4.330 4.480 -0.001 0.000 0.262 98 M C 2.574 178.811 176.300 -0.105 0.000 1.067 98 M CA 1.302 56.558 55.300 -0.073 0.000 1.124 98 M CB -0.082 32.484 32.600 -0.057 0.000 1.353 98 M HN 0.138 nan 8.290 nan 0.000 0.410 99 V N -2.032 117.839 119.914 -0.071 0.000 2.453 99 V HA -0.081 4.038 4.120 -0.001 0.000 0.247 99 V C 0.942 177.050 176.094 0.023 0.000 1.048 99 V CA 0.893 63.182 62.300 -0.017 0.000 1.049 99 V CB -1.051 30.805 31.823 0.056 0.000 0.672 99 V HN 0.357 nan 8.190 nan 0.000 0.457 103 K N 0.960 121.195 120.400 -0.275 0.000 2.002 103 K HA 0.018 4.338 4.320 -0.001 0.000 0.209 103 K C 1.328 177.581 176.600 -0.578 0.000 1.048 103 K CA 2.203 58.180 56.287 -0.517 0.000 0.930 103 K CB -0.353 31.629 32.500 -0.864 0.000 0.714 103 K HN 0.192 nan 8.250 nan 0.000 0.438 104 F N 1.289 121.131 119.950 -0.180 0.000 2.797 104 F HA 0.228 4.754 4.527 -0.001 0.000 0.302 104 F C 0.204 175.951 175.800 -0.088 0.000 1.130 104 F CA 0.152 58.065 58.000 -0.145 0.000 1.387 104 F CB -0.002 38.891 39.000 -0.179 0.000 1.107 104 F HN 0.052 nan 8.300 nan 0.000 0.577 105 Q N 1.237 121.053 119.800 0.026 0.000 2.451 105 Q HA -0.244 4.096 4.340 -0.001 0.000 0.305 105 Q C -0.263 175.757 176.000 0.034 0.000 1.345 105 Q CA 1.079 56.891 55.803 0.014 0.000 0.854 105 Q CB -1.669 27.071 28.738 0.003 0.000 1.162 105 Q HN 0.736 nan 8.270 nan 0.000 0.440 106 K N -2.465 117.961 120.400 0.044 0.000 2.579 106 K HA 0.713 5.032 4.320 -0.001 0.000 0.284 106 K C -0.540 176.067 176.600 0.012 0.000 0.990 106 K CA -1.180 55.123 56.287 0.026 0.000 0.880 106 K CB 1.466 33.982 32.500 0.026 0.000 1.488 106 K HN -0.122 nan 8.250 nan 0.000 0.425 110 T N -0.678 113.852 114.554 -0.040 0.000 3.018 110 T HA 0.328 4.677 4.350 -0.001 0.000 0.246 110 T C 0.165 174.874 174.700 0.014 0.000 1.026 110 T CA 0.553 62.651 62.100 -0.003 0.000 1.081 110 T CB 0.523 69.408 68.868 0.030 0.000 0.970 110 T HN 0.576 nan 8.240 nan 0.000 0.475 111 D N -0.042 120.349 120.400 -0.016 0.000 2.645 111 D HA 0.693 5.332 4.640 -0.001 0.000 0.228 111 D C -1.573 174.724 176.300 -0.005 0.000 1.148 111 D CA -0.530 53.500 54.000 0.050 0.000 0.860 111 D CB 2.802 43.718 40.800 0.193 0.000 1.548 111 D HN 0.082 nan 8.370 nan 0.000 0.460 112 V N 1.577 121.539 119.914 0.079 0.000 2.686 112 V HA 0.433 4.552 4.120 -0.001 0.000 0.306 112 V C -0.657 175.511 176.094 0.125 0.000 1.065 112 V CA -0.709 61.616 62.300 0.042 0.000 0.894 112 V CB 1.892 33.713 31.823 -0.003 0.000 1.004 112 V HN 0.495 nan 8.190 nan 0.000 0.424 113 I N 5.352 125.974 120.570 0.086 0.000 2.330 113 I HA 0.394 4.563 4.170 -0.001 0.000 0.289 113 I C -0.577 175.577 176.117 0.061 0.000 1.001 113 I CA -0.511 60.855 61.300 0.110 0.000 1.193 113 I CB 1.368 39.417 38.000 0.082 0.000 1.345 113 I HN 0.357 nan 8.210 nan 0.000 0.461 114 I N 6.231 126.833 120.570 0.052 0.000 2.322 114 I HA 0.062 4.231 4.170 -0.001 0.000 0.292 114 I C 1.656 177.789 176.117 0.027 0.000 1.060 114 I CA 0.025 61.325 61.300 0.001 0.000 1.309 114 I CB 0.871 38.851 38.000 -0.034 0.000 1.415 114 I HN 0.647 nan 8.210 nan 0.000 0.492 115 T N 2.716 117.296 114.554 0.043 0.000 2.951 115 T HA -0.026 4.324 4.350 -0.001 0.000 0.268 115 T C 0.614 175.431 174.700 0.194 0.000 1.073 115 T CA 0.970 63.140 62.100 0.117 0.000 1.134 115 T CB -0.103 68.852 68.868 0.145 0.000 0.884 115 T HN 0.752 nan 8.240 nan 0.000 0.479 116 H N -1.861 117.177 119.070 -0.052 0.000 2.969 116 H HA 0.541 5.097 4.556 -0.001 0.000 0.304 116 H C -0.904 174.365 175.328 -0.098 0.000 1.400 116 H CA -0.615 55.382 56.048 -0.084 0.000 1.182 116 H CB 1.068 30.763 29.762 -0.112 0.000 1.865 116 H HN 0.060 nan 8.280 nan 0.000 0.512 117 A N 1.647 124.398 122.820 -0.115 0.000 2.728 117 A HA 0.156 4.475 4.320 -0.001 0.000 0.258 117 A C -0.216 177.340 177.584 -0.047 0.000 1.454 117 A CA -0.054 51.911 52.037 -0.120 0.000 1.146 117 A CB -1.499 17.503 19.000 0.004 0.000 0.985 117 A HN 0.608 nan 8.150 nan 0.000 0.603 118 H N -1.815 117.072 119.070 -0.305 0.000 2.573 118 H HA 0.459 5.014 4.556 -0.001 0.000 0.351 118 H C 1.509 176.698 175.328 -0.232 0.000 1.163 118 H CA -0.552 55.418 56.048 -0.131 0.000 1.205 118 H CB 1.854 31.614 29.762 -0.004 0.000 1.605 118 H HN 0.315 nan 8.280 nan 0.000 0.525 119 A N 1.511 124.391 122.820 0.100 0.000 1.940 119 A HA -0.271 4.048 4.320 -0.001 0.000 0.221 119 A C 1.844 179.357 177.584 -0.118 0.000 1.190 119 A CA 2.238 54.320 52.037 0.075 0.000 0.647 119 A CB -0.537 18.670 19.000 0.345 0.000 0.821 119 A HN 0.924 nan 8.150 nan 0.000 0.457 120 D N -1.172 119.039 120.400 -0.314 0.000 2.371 120 D HA -0.064 4.575 4.640 -0.001 0.000 0.221 120 D C 1.521 177.528 176.300 -0.489 0.000 0.986 120 D CA 1.263 54.784 54.000 -0.798 0.000 0.899 120 D CB -0.611 39.391 40.800 -1.330 0.000 0.902 120 D HN 0.440 nan 8.370 nan 0.000 0.530 121 C N -0.277 118.795 119.300 -0.380 0.000 2.628 121 C HA 0.385 4.844 4.460 -0.001 0.000 0.393 121 C C 2.091 176.917 174.990 -0.273 0.000 1.328 121 C CA -0.417 58.411 59.018 -0.317 0.000 2.079 121 C CB 0.130 27.615 27.740 -0.426 0.000 2.663 121 C HN 0.315 nan 8.230 nan 0.000 0.557 122 I N 1.031 121.387 120.570 -0.358 0.000 4.081 122 I HA 0.213 4.382 4.170 -0.001 0.000 0.333 122 I C 1.935 177.774 176.117 -0.464 0.000 1.413 122 I CA 0.388 61.455 61.300 -0.389 0.000 1.110 122 I CB -0.085 37.633 38.000 -0.470 0.000 1.082 122 I HN 0.327 nan 8.210 nan 0.000 0.402 123 G N 0.599 109.200 108.800 -0.333 0.000 2.462 123 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.220 123 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.220 123 G C 1.295 176.197 174.900 0.003 0.000 1.121 123 G CA 0.793 45.826 45.100 -0.112 0.000 0.758 123 G HN 0.515 nan 8.290 nan 0.000 0.559 124 G N -0.081 108.696 108.800 -0.039 0.000 3.609 124 G HA2 0.295 4.254 3.960 -0.001 0.000 0.280 124 G HA3 0.295 4.254 3.960 -0.001 0.000 0.280 124 G C 1.119 176.009 174.900 -0.017 0.000 1.155 124 G CA -0.066 45.032 45.100 -0.003 0.000 0.876 124 G HN 0.268 nan 8.290 nan 0.000 0.535 125 I N 0.537 121.089 120.570 -0.031 0.000 2.264 125 I HA -0.080 4.089 4.170 -0.001 0.000 0.248 125 I C 2.473 178.595 176.117 0.008 0.000 1.111 125 I CA 1.568 62.854 61.300 -0.024 0.000 1.382 125 I CB 0.045 38.029 38.000 -0.027 0.000 1.060 125 I HN 0.187 nan 8.210 nan 0.000 0.418 126 K N -0.573 119.850 120.400 0.038 0.000 2.063 126 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 126 K C 1.948 178.559 176.600 0.018 0.000 1.048 126 K CA 2.072 58.382 56.287 0.037 0.000 0.928 126 K CB -0.227 32.306 32.500 0.056 0.000 0.713 126 K HN 0.390 nan 8.250 nan 0.000 0.442 127 T N 1.497 116.059 114.554 0.013 0.000 2.857 127 T HA -0.044 4.305 4.350 -0.001 0.000 0.266 127 T C 1.704 176.399 174.700 -0.009 0.000 1.048 127 T CA 1.011 63.113 62.100 0.003 0.000 1.139 127 T CB -0.049 68.819 68.868 0.001 0.000 0.874 127 T HN 0.151 nan 8.240 nan 0.000 0.455 128 L N 0.527 121.740 121.223 -0.016 0.000 2.046 128 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 128 L C 2.666 179.523 176.870 -0.021 0.000 1.077 128 L CA 1.412 56.237 54.840 -0.025 0.000 0.747 128 L CB -0.508 41.530 42.059 -0.034 0.000 0.896 128 L HN 0.201 nan 8.230 nan 0.000 0.432 129 K N 0.101 120.492 120.400 -0.015 0.000 2.097 129 K HA -0.148 4.171 4.320 -0.001 0.000 0.205 129 K C 1.961 178.556 176.600 -0.008 0.000 1.050 129 K CA 1.217 57.496 56.287 -0.013 0.000 0.938 129 K CB -0.041 32.456 32.500 -0.005 0.000 0.718 129 K HN 0.417 nan 8.250 nan 0.000 0.442 130 E N 0.548 120.746 120.200 -0.004 0.000 2.150 130 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 130 E C 0.746 177.342 176.600 -0.006 0.000 0.985 130 E CA 0.697 57.096 56.400 -0.003 0.000 0.814 130 E CB 0.130 29.831 29.700 0.001 0.000 0.752 130 E HN 0.225 nan 8.360 nan 0.000 0.466 134 I N 1.728 122.282 120.570 -0.026 0.000 2.365 134 I HA 0.285 4.454 4.170 -0.001 0.000 0.291 134 I C 0.054 176.138 176.117 -0.054 0.000 1.004 134 I CA -0.810 60.471 61.300 -0.032 0.000 1.311 134 I CB 1.339 39.319 38.000 -0.034 0.000 1.401 134 I HN -0.194 nan 8.210 nan 0.000 0.491 135 K N 5.905 126.263 120.400 -0.070 0.000 2.378 135 K HA 0.290 4.609 4.320 -0.001 0.000 0.288 135 K C -0.209 176.259 176.600 -0.220 0.000 1.057 135 K CA -0.124 56.059 56.287 -0.175 0.000 0.971 135 K CB 0.915 33.278 32.500 -0.229 0.000 0.975 135 K HN 0.648 nan 8.250 nan 0.000 0.475 136 A N 5.917 128.621 122.820 -0.194 0.000 2.621 136 A HA 0.173 4.493 4.320 -0.001 0.000 0.329 136 A C -0.240 177.269 177.584 -0.125 0.000 1.458 136 A CA -0.651 51.315 52.037 -0.118 0.000 1.052 136 A CB -0.201 18.758 19.000 -0.069 0.000 1.142 136 A HN 0.588 nan 8.150 nan 0.000 0.523 137 H N 1.606 120.693 119.070 0.028 0.000 2.732 137 H HA 0.415 4.971 4.556 -0.001 0.000 0.351 137 H C 0.569 175.911 175.328 0.023 0.000 1.090 137 H CA 1.311 57.384 56.048 0.041 0.000 1.431 137 H CB 1.148 30.959 29.762 0.081 0.000 1.447 137 H HN 0.820 nan 8.280 nan 0.000 0.582 138 S N 0.872 116.653 115.700 0.136 0.000 2.595 138 S HA 0.232 4.702 4.470 -0.001 0.000 0.270 138 S C -0.159 174.467 174.600 0.044 0.000 1.145 138 S CA -0.761 57.480 58.200 0.069 0.000 0.825 138 S CB 1.136 64.350 63.200 0.023 0.000 1.107 138 S HN 0.687 nan 8.310 nan 0.000 0.461 139 T N -0.731 113.827 114.554 0.007 0.000 2.754 139 T HA 0.671 5.020 4.350 -0.001 0.000 0.286 139 T C 1.665 176.340 174.700 -0.042 0.000 0.997 139 T CA -0.181 61.900 62.100 -0.033 0.000 0.982 139 T CB 0.382 69.189 68.868 -0.101 0.000 1.027 139 T HN 1.489 nan 8.240 nan 0.000 0.529 140 A N 0.409 123.193 122.820 -0.060 0.000 1.898 140 A HA 0.058 4.378 4.320 -0.001 0.000 0.216 140 A C 2.172 179.719 177.584 -0.062 0.000 1.181 140 A CA 1.409 53.415 52.037 -0.051 0.000 0.620 140 A CB -1.038 17.930 19.000 -0.053 0.000 0.819 140 A HN 0.831 nan 8.150 nan 0.000 0.442 141 L N -0.242 120.920 121.223 -0.101 0.000 2.046 141 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 141 L C 2.368 179.199 176.870 -0.065 0.000 1.077 141 L CA 2.766 57.546 54.840 -0.100 0.000 0.747 141 L CB -0.995 40.962 42.059 -0.171 0.000 0.896 141 L HN 0.336 nan 8.230 nan 0.000 0.432 142 T N -0.202 114.315 114.554 -0.062 0.000 2.788 142 T HA -0.123 4.226 4.350 -0.001 0.000 0.268 142 T C 1.894 176.585 174.700 -0.015 0.000 1.044 142 T CA 1.224 63.306 62.100 -0.032 0.000 1.139 142 T CB -0.424 68.431 68.868 -0.023 0.000 0.867 142 T HN 0.552 nan 8.240 nan 0.000 0.454 143 A N 2.089 124.900 122.820 -0.016 0.000 1.898 143 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 143 A C 2.221 179.810 177.584 0.009 0.000 1.181 143 A CA 1.832 53.868 52.037 -0.003 0.000 0.620 143 A CB -0.539 18.457 19.000 -0.007 0.000 0.819 143 A HN 0.766 nan 8.150 nan 0.000 0.442 144 E N 0.006 120.205 120.200 -0.001 0.000 2.106 144 E HA -0.112 4.238 4.350 -0.001 0.000 0.192 144 E C 1.848 178.461 176.600 0.022 0.000 0.984 144 E CA 1.089 57.492 56.400 0.006 0.000 0.806 144 E CB -0.465 29.232 29.700 -0.007 0.000 0.750 144 E HN 0.560 nan 8.360 nan 0.000 0.458 145 L N 0.860 122.096 121.223 0.022 0.000 2.093 145 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 145 L C 2.791 179.713 176.870 0.087 0.000 1.085 145 L CA 0.893 55.760 54.840 0.045 0.000 0.755 145 L CB -0.480 41.599 42.059 0.032 0.000 0.904 145 L HN 0.277 nan 8.230 nan 0.000 0.435 146 A N 0.203 123.075 122.820 0.086 0.000 1.902 146 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 146 A C 2.396 180.084 177.584 0.175 0.000 1.181 146 A CA 1.997 54.130 52.037 0.160 0.000 0.623 146 A CB -0.395 18.660 19.000 0.092 0.000 0.818 146 A HN 0.315 nan 8.150 nan 0.000 0.443 147 K N -0.190 120.268 120.400 0.096 0.000 2.057 147 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 147 K C 2.168 178.796 176.600 0.047 0.000 1.050 147 K CA 1.608 57.934 56.287 0.065 0.000 0.935 147 K CB -0.176 32.348 32.500 0.040 0.000 0.715 147 K HN 0.434 nan 8.250 nan 0.000 0.439 148 K N 0.496 120.925 120.400 0.049 0.000 2.063 148 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 148 K C 0.789 177.408 176.600 0.032 0.000 1.048 148 K CA 1.746 58.055 56.287 0.037 0.000 0.928 148 K CB 0.010 32.536 32.500 0.043 0.000 0.713 148 K HN 0.145 nan 8.250 nan 0.000 0.442 149 N N 0.489 119.224 118.700 0.059 0.000 2.362 149 N HA 0.107 4.847 4.740 -0.001 0.000 0.204 149 N C 0.111 175.538 175.510 -0.137 0.000 1.166 149 N CA 0.838 53.902 53.050 0.023 0.000 0.831 149 N CB 0.594 39.172 38.487 0.151 0.000 1.008 149 N HN 0.445 nan 8.380 nan 0.000 0.472 168 E N 1.160 121.483 120.200 0.204 0.000 2.373 168 E HA 0.115 4.464 4.350 -0.001 0.000 0.267 168 E C -0.655 175.995 176.600 0.083 0.000 1.032 168 E CA -0.359 56.102 56.400 0.102 0.000 0.889 168 E CB 0.777 30.521 29.700 0.073 0.000 0.984 168 E HN 0.417 nan 8.360 nan 0.000 0.425 169 E N 4.077 124.307 120.200 0.050 0.000 2.316 169 E HA 0.095 4.445 4.350 -0.001 0.000 0.275 169 E C -2.028 174.576 176.600 0.007 0.000 1.029 169 E CA -1.770 54.648 56.400 0.030 0.000 0.871 169 E CB 0.685 30.398 29.700 0.022 0.000 1.022 169 E HN 0.250 nan 8.360 nan 0.000 0.418 170 P HA 0.038 nan 4.420 nan 0.000 0.293 170 P C 0.740 178.027 177.300 -0.022 0.000 1.304 170 P CA -0.227 62.860 63.100 -0.021 0.000 0.767 170 P CB 0.826 32.513 31.700 -0.022 0.000 1.247 171 L N -1.198 120.003 121.223 -0.036 0.000 2.093 171 L HA -0.015 4.325 4.340 -0.001 0.000 0.208 171 L C 1.701 178.568 176.870 -0.006 0.000 1.085 171 L CA 1.519 56.340 54.840 -0.032 0.000 0.755 171 L CB -1.351 40.667 42.059 -0.067 0.000 0.904 171 L HN 0.730 nan 8.230 nan 0.000 0.435 172 G N 0.709 109.513 108.800 0.007 0.000 2.221 172 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.265 172 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.265 172 G C 0.460 175.372 174.900 0.019 0.000 1.041 172 G CA 0.606 45.710 45.100 0.007 0.000 0.807 172 G HN 0.619 nan 8.290 nan 0.000 0.502 173 D N -0.831 119.599 120.400 0.051 0.000 2.327 173 D HA 0.048 4.688 4.640 -0.001 0.000 0.205 173 D C 1.412 177.755 176.300 0.071 0.000 0.989 173 D CA -0.076 53.967 54.000 0.070 0.000 0.873 173 D CB 0.089 40.962 40.800 0.121 0.000 0.955 173 D HN 0.513 nan 8.370 nan 0.000 0.515 174 L N 1.216 122.485 121.223 0.076 0.000 2.417 174 L HA 0.164 4.503 4.340 -0.001 0.000 0.268 174 L C 0.803 177.687 176.870 0.023 0.000 1.158 174 L CA -0.332 54.543 54.840 0.058 0.000 0.819 174 L CB 0.788 42.889 42.059 0.071 0.000 1.112 174 L HN -0.109 nan 8.230 nan 0.000 0.458 175 Q N 0.547 120.364 119.800 0.029 0.000 2.427 175 Q HA 0.300 4.639 4.340 -0.001 0.000 0.232 175 Q C 1.070 177.090 176.000 0.033 0.000 1.018 175 Q CA -0.594 55.218 55.803 0.014 0.000 0.965 175 Q CB 0.769 29.522 28.738 0.025 0.000 1.232 175 Q HN 0.583 nan 8.270 nan 0.000 0.510 176 T N -0.360 114.215 114.554 0.033 0.000 2.737 176 T HA -0.041 4.308 4.350 -0.001 0.000 0.269 176 T C 0.603 175.417 174.700 0.191 0.000 1.040 176 T CA 1.046 63.203 62.100 0.094 0.000 1.142 176 T CB 0.081 69.016 68.868 0.112 0.000 0.861 176 T HN 0.239 nan 8.240 nan 0.000 0.456 177 V N 1.173 121.190 119.914 0.172 0.000 2.569 177 V HA 0.449 4.568 4.120 -0.001 0.000 0.301 177 V C -0.597 175.574 176.094 0.129 0.000 1.044 177 V CA -0.761 61.665 62.300 0.210 0.000 0.874 177 V CB 2.185 34.121 31.823 0.189 0.000 1.002 177 V HN 0.109 nan 8.190 nan 0.000 0.424 178 T N 4.428 119.061 114.554 0.131 0.000 2.921 178 T HA 0.485 4.834 4.350 -0.001 0.000 0.297 178 T C -0.724 174.022 174.700 0.077 0.000 1.013 178 T CA -0.675 61.473 62.100 0.079 0.000 0.990 178 T CB 1.331 70.234 68.868 0.058 0.000 1.023 178 T HN 0.568 nan 8.240 nan 0.000 0.447 179 N N 3.176 121.898 118.700 0.037 0.000 2.407 179 N HA 0.529 5.269 4.740 -0.001 0.000 0.277 179 N C -1.257 174.220 175.510 -0.054 0.000 0.995 179 N CA -0.445 52.621 53.050 0.027 0.000 0.903 179 N CB 2.198 40.706 38.487 0.036 0.000 1.218 179 N HN 0.438 nan 8.380 nan 0.000 0.487 180 L N 1.373 122.536 121.223 -0.100 0.000 2.365 180 L HA 0.469 4.808 4.340 -0.001 0.000 0.273 180 L C 0.194 176.871 176.870 -0.322 0.000 1.000 180 L CA -0.653 53.992 54.840 -0.325 0.000 0.819 180 L CB 2.360 44.092 42.059 -0.545 0.000 1.284 180 L HN 0.242 nan 8.230 nan 0.000 0.418 181 K N 3.284 123.461 120.400 -0.370 0.000 2.473 181 K HA 0.405 4.724 4.320 -0.001 0.000 0.246 181 K C -1.350 175.098 176.600 -0.253 0.000 1.011 181 K CA -0.510 55.659 56.287 -0.196 0.000 0.984 181 K CB 0.527 32.968 32.500 -0.099 0.000 1.250 181 K HN 0.327 nan 8.250 nan 0.000 0.454 182 F N 3.732 123.677 119.950 -0.007 0.000 2.462 182 F HA 0.236 4.763 4.527 -0.001 0.000 0.354 182 F C 1.402 177.201 175.800 -0.002 0.000 1.192 182 F CA 0.675 58.672 58.000 -0.006 0.000 1.173 182 F CB 0.607 39.599 39.000 -0.013 0.000 1.402 182 F HN 0.950 nan 8.300 nan 0.000 0.595 183 G N 3.118 111.987 108.800 0.114 0.000 2.559 183 G HA2 -0.436 3.523 3.960 -0.001 0.000 0.282 183 G HA3 -0.436 3.523 3.960 -0.001 0.000 0.282 183 G C 0.775 175.709 174.900 0.055 0.000 1.177 183 G CA 0.550 45.696 45.100 0.076 0.000 0.960 183 G HN 0.556 nan 8.290 nan 0.000 0.540 184 N N 0.058 118.794 118.700 0.059 0.000 2.230 184 N HA 0.376 5.115 4.740 -0.001 0.000 0.202 184 N C 0.624 176.171 175.510 0.061 0.000 1.119 184 N CA 0.465 53.540 53.050 0.042 0.000 0.851 184 N CB 0.090 38.594 38.487 0.029 0.000 0.990 184 N HN 0.528 nan 8.380 nan 0.000 0.497 185 M N 1.317 120.980 119.600 0.105 0.000 2.063 185 M HA 0.302 4.781 4.480 -0.001 0.000 0.348 185 M C -0.967 175.429 176.300 0.161 0.000 1.180 185 M CA -0.284 55.103 55.300 0.145 0.000 1.059 185 M CB 0.404 33.095 32.600 0.151 0.000 1.544 185 M HN -0.184 nan 8.290 nan 0.000 0.447 186 K N 3.727 124.195 120.400 0.114 0.000 2.258 186 K HA 0.609 4.928 4.320 -0.001 0.000 0.284 186 K C -1.270 175.401 176.600 0.119 0.000 1.051 186 K CA -0.537 55.804 56.287 0.091 0.000 0.923 186 K CB 1.175 33.701 32.500 0.044 0.000 1.046 186 K HN 0.526 nan 8.250 nan 0.000 0.474 187 V N 2.791 122.793 119.914 0.147 0.000 2.588 187 V HA 0.275 4.394 4.120 -0.001 0.000 0.304 187 V C -0.614 175.574 176.094 0.158 0.000 1.042 187 V CA -0.821 61.580 62.300 0.169 0.000 0.877 187 V CB 1.699 33.694 31.823 0.287 0.000 0.996 187 V HN 0.794 nan 8.190 nan 0.000 0.425 188 E N 2.842 123.163 120.200 0.201 0.000 2.222 188 E HA 0.697 5.046 4.350 -0.001 0.000 0.267 188 E C -0.742 176.013 176.600 0.258 0.000 0.884 188 E CA -0.504 56.040 56.400 0.239 0.000 0.764 188 E CB 2.096 31.999 29.700 0.337 0.000 1.169 188 E HN 0.809 nan 8.360 nan 0.000 0.413 189 T N 1.331 116.025 114.554 0.234 0.000 2.829 189 T HA 0.601 4.950 4.350 -0.001 0.000 0.280 189 T C -0.901 174.002 174.700 0.340 0.000 0.999 189 T CA -0.747 61.500 62.100 0.245 0.000 0.983 189 T CB 0.840 69.807 68.868 0.165 0.000 0.968 189 T HN 0.357 nan 8.240 nan 0.000 0.446 190 F N 3.628 123.676 119.950 0.163 0.000 2.557 190 F HA 0.546 5.072 4.527 -0.001 0.000 0.316 190 F C -1.769 174.120 175.800 0.147 0.000 1.141 190 F CA -2.128 55.961 58.000 0.148 0.000 0.922 190 F CB 1.644 40.744 39.000 0.167 0.000 1.194 190 F HN 0.787 nan 8.300 nan 0.000 0.443 191 Y N 9.615 129.613 120.300 -0.505 0.000 2.477 191 Y HA 0.440 4.989 4.550 -0.001 0.000 0.349 191 Y C -1.869 173.394 175.900 -1.063 0.000 0.977 191 Y CA -2.697 55.075 58.100 -0.547 0.000 1.214 191 Y CB 1.031 39.314 38.460 -0.295 0.000 1.124 191 Y HN 0.467 nan 8.280 nan 0.000 0.521 192 P HA 0.245 nan 4.420 nan 0.000 0.235 192 P C 0.177 176.960 177.300 -0.862 0.000 1.177 192 P CA 1.256 63.694 63.100 -1.104 0.000 0.785 192 P CB 0.801 32.167 31.700 -0.557 0.000 0.885 193 G N -0.044 107.950 108.800 -1.343 0.000 2.343 193 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.465 193 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.465 193 G C -1.485 172.976 174.900 -0.730 0.000 1.282 193 G CA -0.986 43.531 45.100 -0.971 0.000 0.996 193 G HN 0.037 nan 8.290 nan 0.000 0.521 194 K N 0.044 120.198 120.400 -0.409 0.000 2.295 194 K HA 0.555 4.874 4.320 -0.001 0.000 0.270 194 K C 0.917 177.354 176.600 -0.271 0.000 1.011 194 K CA 0.447 56.527 56.287 -0.345 0.000 0.953 194 K CB 1.395 33.562 32.500 -0.555 0.000 0.956 194 K HN 1.088 nan 8.250 nan 0.000 0.477 195 G N 0.290 108.887 108.800 -0.339 0.000 3.554 195 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.168 195 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.168 195 G C 0.549 174.879 174.900 -0.950 0.000 1.271 195 G CA -0.139 44.544 45.100 -0.694 0.000 1.339 195 G HN 0.721 nan 8.290 nan 0.000 0.731 196 H N 1.255 119.406 119.070 -1.532 0.000 2.390 196 H HA 0.077 4.632 4.556 -0.001 0.000 0.298 196 H C 1.231 176.281 175.328 -0.464 0.000 1.106 196 H CA 2.658 58.029 56.048 -1.128 0.000 1.297 196 H CB -0.117 29.153 29.762 -0.820 0.000 1.375 196 H HN 0.611 nan 8.280 nan 0.000 0.509 197 T N -3.288 110.980 114.554 -0.477 0.000 2.812 197 T HA 0.188 4.538 4.350 -0.001 0.000 0.294 197 T C 0.829 175.471 174.700 -0.096 0.000 1.159 197 T CA -0.334 61.601 62.100 -0.276 0.000 1.008 197 T CB 1.554 70.192 68.868 -0.383 0.000 1.289 197 T HN 0.445 nan 8.240 nan 0.000 0.514 198 E N 0.294 120.504 120.200 0.016 0.000 2.358 198 E HA -0.062 4.288 4.350 -0.001 0.000 0.195 198 E C 0.831 177.415 176.600 -0.027 0.000 1.010 198 E CA 1.072 57.389 56.400 -0.139 0.000 0.856 198 E CB -0.135 29.470 29.700 -0.158 0.000 0.795 198 E HN 0.725 nan 8.360 nan 0.000 0.504 199 D N 1.429 121.820 120.400 -0.016 0.000 2.407 199 D HA -0.106 4.533 4.640 -0.001 0.000 0.208 199 D C -0.071 176.281 176.300 0.087 0.000 1.083 199 D CA -0.386 53.620 54.000 0.011 0.000 0.844 199 D CB -0.789 39.984 40.800 -0.044 0.000 0.967 199 D HN 0.330 nan 8.370 nan 0.000 0.506 200 N N 1.838 120.538 118.700 -0.001 0.000 2.294 200 N HA -0.000 4.739 4.740 -0.001 0.000 0.263 200 N C 0.429 175.952 175.510 0.022 0.000 1.281 200 N CA 0.049 53.063 53.050 -0.061 0.000 0.846 200 N CB 0.565 38.892 38.487 -0.266 0.000 1.061 200 N HN 0.330 nan 8.380 nan 0.000 0.478 201 I N -1.535 119.063 120.570 0.046 0.000 2.846 201 I HA 0.656 4.825 4.170 -0.001 0.000 0.307 201 I C -0.162 175.989 176.117 0.057 0.000 1.053 201 I CA -1.416 59.921 61.300 0.062 0.000 1.050 201 I CB 1.921 39.987 38.000 0.110 0.000 1.239 201 I HN 0.395 nan 8.210 nan 0.000 0.439 202 V N 2.224 122.198 119.914 0.100 0.000 2.881 202 V HA 0.778 4.898 4.120 -0.001 0.000 0.316 202 V C -0.395 175.816 176.094 0.195 0.000 1.070 202 V CA -0.654 61.732 62.300 0.143 0.000 0.976 202 V CB 1.621 33.563 31.823 0.198 0.000 1.038 202 V HN 0.649 nan 8.190 nan 0.000 0.446 203 V N 3.168 123.179 119.914 0.162 0.000 2.555 203 V HA 0.542 4.661 4.120 -0.001 0.000 0.302 203 V C -0.779 175.432 176.094 0.194 0.000 1.038 203 V CA -0.380 62.021 62.300 0.168 0.000 0.887 203 V CB 1.824 33.706 31.823 0.098 0.000 0.991 203 V HN 1.072 nan 8.190 nan 0.000 0.434 204 W N 6.107 127.373 121.300 -0.056 0.000 2.883 204 W HA 0.722 5.381 4.660 -0.001 0.000 0.335 204 W C -2.064 174.414 176.519 -0.068 0.000 1.083 204 W CA -0.655 56.580 57.345 -0.184 0.000 1.233 204 W CB 1.769 30.944 29.460 -0.475 0.000 1.412 204 W HN 0.467 nan 8.180 nan 0.000 0.490 210 Q N -0.303 119.358 119.800 -0.233 0.000 2.432 210 Q HA 0.120 4.459 4.340 -0.001 0.000 0.205 210 Q C -0.042 175.613 176.000 -0.574 0.000 0.945 210 Q CA 0.899 56.477 55.803 -0.376 0.000 0.924 210 Q CB 0.062 28.518 28.738 -0.470 0.000 1.016 210 Q HN 0.473 nan 8.270 nan 0.000 0.503 216 I N 1.693 121.855 120.570 -0.679 0.000 2.377 216 I HA 0.382 4.551 4.170 -0.001 0.000 0.293 216 I C -0.766 175.191 176.117 -0.266 0.000 0.987 216 I CA -0.770 60.333 61.300 -0.328 0.000 1.185 216 I CB 1.569 39.419 38.000 -0.251 0.000 1.341 216 I HN 0.002 nan 8.210 nan 0.000 0.455 217 L N 7.949 129.183 121.223 0.019 0.000 2.333 217 L HA 0.469 4.808 4.340 -0.001 0.000 0.280 217 L C -0.721 176.192 176.870 0.071 0.000 1.004 217 L CA -0.379 54.558 54.840 0.161 0.000 0.820 217 L CB 1.697 43.924 42.059 0.281 0.000 1.247 217 L HN 0.289 nan 8.230 nan 0.000 0.416 218 V N 6.216 126.165 119.914 0.059 0.000 2.299 218 V HA 0.282 4.402 4.120 -0.001 0.000 0.255 218 V C 1.326 177.451 176.094 0.051 0.000 1.100 218 V CA 0.332 62.647 62.300 0.026 0.000 0.938 218 V CB 0.360 32.187 31.823 0.006 0.000 1.139 218 V HN 0.998 nan 8.190 nan 0.000 0.490 219 G N 3.062 111.892 108.800 0.050 0.000 2.534 219 G HA2 0.336 4.295 3.960 -0.001 0.000 0.217 219 G HA3 0.336 4.295 3.960 -0.001 0.000 0.217 219 G C 0.939 175.846 174.900 0.010 0.000 1.128 219 G CA 0.558 45.693 45.100 0.058 0.000 0.784 219 G HN 1.192 nan 8.290 nan 0.000 0.542 223 V N 1.694 121.698 119.914 0.151 0.000 2.604 223 V HA 0.607 4.726 4.120 -0.001 0.000 0.305 223 V C -0.367 175.781 176.094 0.090 0.000 1.043 223 V CA -0.769 61.612 62.300 0.135 0.000 0.888 223 V CB 1.801 33.681 31.823 0.095 0.000 0.995 223 V HN -0.051 nan 8.190 nan 0.000 0.429 224 K N 1.953 122.409 120.400 0.093 0.000 2.156 224 K HA 0.564 4.884 4.320 -0.001 0.000 0.250 224 K C 0.290 176.979 176.600 0.148 0.000 0.955 224 K CA -0.383 55.965 56.287 0.101 0.000 0.855 224 K CB 1.990 34.533 32.500 0.071 0.000 1.101 224 K HN 0.868 nan 8.250 nan 0.000 0.434 225 S N -0.325 115.457 115.700 0.137 0.000 2.589 225 S HA -0.033 4.436 4.470 -0.001 0.000 0.265 225 S C 1.397 176.070 174.600 0.121 0.000 1.342 225 S CA 0.101 58.368 58.200 0.113 0.000 1.005 225 S CB 0.721 63.976 63.200 0.091 0.000 0.909 225 S HN 0.607 nan 8.310 nan 0.000 0.555 226 T N 0.910 115.467 114.554 0.005 0.000 2.759 226 T HA -0.109 4.240 4.350 -0.001 0.000 0.269 226 T C 1.707 176.245 174.700 -0.270 0.000 1.042 226 T CA 1.959 63.950 62.100 -0.183 0.000 1.140 226 T CB -0.785 68.007 68.868 -0.127 0.000 0.864 226 T HN 0.640 nan 8.240 nan 0.000 0.455 227 S N 0.544 116.198 115.700 -0.076 0.000 2.558 227 S HA 0.505 4.974 4.470 -0.001 0.000 0.217 227 S C 0.811 175.446 174.600 0.059 0.000 0.975 227 S CA 0.093 58.274 58.200 -0.032 0.000 0.912 227 S CB -0.061 63.138 63.200 -0.003 0.000 0.776 227 S HN 0.692 nan 8.310 nan 0.000 0.526 228 A N 1.661 124.564 122.820 0.139 0.000 2.511 228 A HA 0.254 4.573 4.320 -0.001 0.000 0.242 228 A C 0.841 178.561 177.584 0.227 0.000 1.069 228 A CA 0.254 52.399 52.037 0.180 0.000 0.763 228 A CB 0.243 19.351 19.000 0.181 0.000 1.001 228 A HN 0.380 nan 8.150 nan 0.000 0.498 229 K N 0.449 120.922 120.400 0.121 0.000 2.438 229 K HA 0.115 4.434 4.320 -0.001 0.000 0.206 229 K C -0.503 176.116 176.600 0.032 0.000 1.081 229 K CA -0.094 56.240 56.287 0.080 0.000 1.053 229 K CB 0.646 33.184 32.500 0.063 0.000 0.908 229 K HN 0.782 nan 8.250 nan 0.000 0.556 230 D N 0.526 120.954 120.400 0.047 0.000 2.350 230 D HA 0.211 4.851 4.640 -0.001 0.000 0.245 230 D C 0.608 176.936 176.300 0.046 0.000 1.036 230 D CA -0.370 53.656 54.000 0.043 0.000 0.848 230 D CB 1.983 42.825 40.800 0.070 0.000 1.307 230 D HN -0.097 nan 8.370 nan 0.000 0.469 231 L N 2.235 123.477 121.223 0.031 0.000 2.418 231 L HA 0.213 4.552 4.340 -0.001 0.000 0.218 231 L C 1.523 178.534 176.870 0.235 0.000 1.125 231 L CA 0.656 55.527 54.840 0.051 0.000 0.835 231 L CB -0.439 41.586 42.059 -0.057 0.000 0.953 231 L HN 0.726 nan 8.230 nan 0.000 0.454 232 G N 0.421 109.347 108.800 0.210 0.000 2.545 232 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.216 232 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.216 232 G C -0.288 174.774 174.900 0.270 0.000 1.314 232 G CA -0.381 44.878 45.100 0.265 0.000 0.906 232 G HN 0.206 nan 8.290 nan 0.000 0.563 233 N N 0.567 119.449 118.700 0.303 0.000 2.434 233 N HA 0.223 4.962 4.740 -0.001 0.000 0.268 233 N C 1.367 177.018 175.510 0.234 0.000 1.256 233 N CA 0.792 53.980 53.050 0.231 0.000 0.914 233 N CB 1.037 39.643 38.487 0.199 0.000 1.088 233 N HN 1.461 nan 8.380 nan 0.000 0.478 234 V N 1.501 121.515 119.914 0.166 0.000 3.380 234 V HA 0.357 4.476 4.120 -0.001 0.000 0.307 234 V C 1.757 177.879 176.094 0.047 0.000 1.434 234 V CA 0.334 62.720 62.300 0.144 0.000 1.075 234 V CB -0.311 31.619 31.823 0.177 0.000 0.954 234 V HN 0.538 nan 8.190 nan 0.000 0.444 235 A N 0.906 123.750 122.820 0.040 0.000 1.940 235 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 235 A C 1.682 179.245 177.584 -0.035 0.000 1.176 235 A CA 2.223 54.263 52.037 0.006 0.000 0.631 235 A CB -0.398 18.617 19.000 0.024 0.000 0.814 235 A HN 0.569 nan 8.150 nan 0.000 0.446 236 D N -0.773 119.616 120.400 -0.019 0.000 2.402 236 D HA 0.422 5.061 4.640 -0.001 0.000 0.216 236 D C 0.477 176.691 176.300 -0.143 0.000 1.128 236 D CA 0.607 54.577 54.000 -0.051 0.000 0.833 236 D CB 0.260 41.102 40.800 0.070 0.000 0.971 236 D HN 0.426 nan 8.370 nan 0.000 0.503 237 A N 0.150 122.876 122.820 -0.155 0.000 2.264 237 A HA 0.498 4.818 4.320 -0.001 0.000 0.304 237 A C -0.953 176.484 177.584 -0.245 0.000 1.100 237 A CA -0.373 51.590 52.037 -0.124 0.000 0.839 237 A CB 0.539 19.558 19.000 0.031 0.000 1.121 237 A HN 0.060 nan 8.150 nan 0.000 0.496 238 Y N 1.512 121.807 120.300 -0.008 0.000 2.837 238 Y HA 0.294 4.844 4.550 -0.001 0.000 0.356 238 Y C 1.189 177.188 175.900 0.164 0.000 1.035 238 Y CA -0.557 57.570 58.100 0.045 0.000 1.165 238 Y CB 0.680 39.135 38.460 -0.008 0.000 1.147 238 Y HN 0.317 nan 8.280 nan 0.000 0.628 239 V N 0.768 120.848 119.914 0.277 0.000 2.324 239 V HA -0.381 3.739 4.120 -0.001 0.000 0.250 239 V C 2.113 178.355 176.094 0.247 0.000 1.060 239 V CA 2.547 65.047 62.300 0.333 0.000 1.042 239 V CB -0.302 31.630 31.823 0.181 0.000 0.650 239 V HN 0.675 nan 8.190 nan 0.000 0.450 240 N N -0.067 118.738 118.700 0.176 0.000 2.270 240 N HA -0.148 4.591 4.740 -0.001 0.000 0.181 240 N C 1.790 177.388 175.510 0.147 0.000 1.016 240 N CA 1.334 54.461 53.050 0.129 0.000 0.870 240 N CB -0.064 38.480 38.487 0.095 0.000 0.979 240 N HN 0.579 nan 8.380 nan 0.000 0.431 241 E N -1.288 119.025 120.200 0.188 0.000 2.299 241 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 241 E C 1.052 177.757 176.600 0.175 0.000 0.998 241 E CA -0.070 56.411 56.400 0.136 0.000 0.851 241 E CB -0.100 29.652 29.700 0.085 0.000 0.795 241 E HN 0.446 nan 8.360 nan 0.000 0.492 242 W N 1.854 123.170 121.300 0.026 0.000 2.302 242 W HA -0.242 4.417 4.660 -0.001 0.000 0.320 242 W C 2.082 178.591 176.519 -0.017 0.000 1.241 242 W CA 1.788 59.136 57.345 0.006 0.000 1.264 242 W CB -0.676 28.800 29.460 0.027 0.000 1.154 242 W HN -0.002 nan 8.180 nan 0.000 0.483 243 S N -0.222 115.621 115.700 0.239 0.000 2.359 243 S HA -0.206 4.263 4.470 -0.001 0.000 0.224 243 S C 1.758 176.410 174.600 0.087 0.000 1.035 243 S CA 2.289 60.548 58.200 0.099 0.000 1.018 243 S CB -0.853 62.362 63.200 0.027 0.000 0.876 243 S HN 0.266 nan 8.310 nan 0.000 0.448 244 T N 2.064 116.661 114.554 0.072 0.000 2.746 244 T HA -0.067 4.282 4.350 -0.001 0.000 0.267 244 T C 2.135 176.846 174.700 0.018 0.000 1.039 244 T CA 1.489 63.608 62.100 0.032 0.000 1.142 244 T CB -0.383 68.493 68.868 0.015 0.000 0.866 244 T HN 0.353 nan 8.240 nan 0.000 0.444 245 S N 0.983 116.694 115.700 0.017 0.000 2.382 245 S HA 0.040 4.510 4.470 -0.001 0.000 0.228 245 S C 2.007 176.619 174.600 0.019 0.000 1.027 245 S CA 0.795 58.965 58.200 -0.050 0.000 0.991 245 S CB -0.341 62.784 63.200 -0.126 0.000 0.823 245 S HN 0.438 nan 8.310 nan 0.000 0.469 246 I N 1.376 122.009 120.570 0.105 0.000 2.439 246 I HA -0.104 4.066 4.170 -0.001 0.000 0.251 246 I C 2.450 178.611 176.117 0.073 0.000 1.139 246 I CA 0.917 62.287 61.300 0.117 0.000 1.438 246 I CB -0.243 37.844 38.000 0.146 0.000 1.085 246 I HN 0.191 nan 8.210 nan 0.000 0.427 247 E N 0.898 121.128 120.200 0.049 0.000 2.110 247 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 247 E C 1.797 178.405 176.600 0.014 0.000 0.988 247 E CA 0.902 57.317 56.400 0.024 0.000 0.804 247 E CB -0.354 29.354 29.700 0.013 0.000 0.745 247 E HN 0.501 nan 8.360 nan 0.000 0.458 248 N N 0.523 119.241 118.700 0.030 0.000 2.120 248 N HA -0.113 4.626 4.740 -0.001 0.000 0.188 248 N C 2.052 177.603 175.510 0.069 0.000 1.024 248 N CA 0.755 53.838 53.050 0.056 0.000 0.852 248 N CB -0.391 38.151 38.487 0.093 0.000 1.003 248 N HN 0.009 nan 8.380 nan 0.000 0.424 249 V N 1.837 121.828 119.914 0.128 0.000 2.295 249 V HA -0.172 3.948 4.120 -0.001 0.000 0.246 249 V C 2.437 178.518 176.094 -0.020 0.000 1.049 249 V CA 1.196 63.575 62.300 0.131 0.000 1.024 249 V CB -0.587 31.366 31.823 0.217 0.000 0.648 249 V HN 0.219 nan 8.190 nan 0.000 0.447 250 L N -0.591 120.639 121.223 0.011 0.000 2.079 250 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 250 L C 2.555 179.371 176.870 -0.090 0.000 1.081 250 L CA 1.795 56.627 54.840 -0.012 0.000 0.752 250 L CB -0.545 41.519 42.059 0.010 0.000 0.896 250 L HN 0.277 nan 8.230 nan 0.000 0.433 251 K N -0.586 119.742 120.400 -0.120 0.000 2.155 251 K HA -0.143 4.177 4.320 -0.001 0.000 0.203 251 K C 2.258 178.680 176.600 -0.296 0.000 1.052 251 K CA 0.865 57.056 56.287 -0.160 0.000 0.948 251 K CB -0.037 32.392 32.500 -0.119 0.000 0.728 251 K HN 0.121 nan 8.250 nan 0.000 0.448 252 R N -0.301 119.895 120.500 -0.506 0.000 2.093 252 R HA -0.036 4.304 4.340 -0.001 0.000 0.224 252 R C -0.191 175.506 176.300 -1.006 0.000 1.101 252 R CA 0.993 56.549 56.100 -0.907 0.000 0.979 252 R CB 0.274 29.661 30.300 -1.521 0.000 0.877 252 R HN 0.049 nan 8.270 nan 0.000 0.441 253 Y N 0.259 120.285 120.300 -0.457 0.000 2.478 253 Y HA 0.363 4.912 4.550 -0.001 0.000 0.329 253 Y C 0.661 176.409 175.900 -0.253 0.000 0.967 253 Y CA -0.952 56.813 58.100 -0.559 0.000 1.255 253 Y CB 1.271 39.117 38.460 -1.024 0.000 1.103 253 Y HN -0.119 nan 8.280 nan 0.000 0.497 254 R N 0.926 121.405 120.500 -0.035 0.000 2.057 254 R HA 0.020 4.359 4.340 -0.001 0.000 0.229 254 R C -0.112 176.235 176.300 0.079 0.000 1.136 254 R CA 0.831 56.938 56.100 0.012 0.000 0.952 254 R CB 0.092 30.392 30.300 -0.002 0.000 0.848 254 R HN 0.454 nan 8.270 nan 0.000 0.430 255 N N 1.354 120.138 118.700 0.140 0.000 2.439 255 N HA 0.233 4.972 4.740 -0.001 0.000 0.249 255 N C -0.882 174.803 175.510 0.293 0.000 1.003 255 N CA 0.100 53.254 53.050 0.173 0.000 0.942 255 N CB 1.590 40.166 38.487 0.149 0.000 1.115 255 N HN 0.082 nan 8.380 nan 0.000 0.505 256 I N 2.052 122.765 120.570 0.238 0.000 2.406 256 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 256 I C 0.880 177.094 176.117 0.162 0.000 0.999 256 I CA -0.643 60.833 61.300 0.293 0.000 1.124 256 I CB 1.586 39.745 38.000 0.264 0.000 1.289 256 I HN 0.290 nan 8.210 nan 0.000 0.441 257 N N 3.965 122.734 118.700 0.115 0.000 2.258 257 N HA 0.181 4.921 4.740 -0.001 0.000 0.183 257 N C 0.231 175.764 175.510 0.038 0.000 1.029 257 N CA 0.596 53.678 53.050 0.052 0.000 0.857 257 N CB 0.372 38.868 38.487 0.016 0.000 1.008 257 N HN 0.680 nan 8.380 nan 0.000 0.433 258 A N 0.101 122.936 122.820 0.025 0.000 2.498 258 A HA 0.697 5.017 4.320 -0.001 0.000 0.298 258 A C -1.231 176.374 177.584 0.034 0.000 1.075 258 A CA -0.461 51.584 52.037 0.013 0.000 0.714 258 A CB 1.842 20.825 19.000 -0.028 0.000 1.299 258 A HN -0.112 nan 8.150 nan 0.000 0.407 259 V N 1.642 121.578 119.914 0.036 0.000 2.525 259 V HA 0.402 4.522 4.120 -0.001 0.000 0.299 259 V C -0.634 175.474 176.094 0.024 0.000 1.034 259 V CA -0.551 61.780 62.300 0.051 0.000 0.863 259 V CB 1.702 33.570 31.823 0.076 0.000 0.999 259 V HN 0.687 nan 8.190 nan 0.000 0.423 260 V N 7.966 127.886 119.914 0.010 0.000 2.348 260 V HA 0.368 4.487 4.120 -0.001 0.000 0.270 260 V C -1.868 174.223 176.094 -0.005 0.000 1.037 260 V CA -1.462 60.833 62.300 -0.009 0.000 0.872 260 V CB 1.435 33.236 31.823 -0.037 0.000 1.002 260 V HN 0.706 nan 8.190 nan 0.000 0.464 261 P HA 0.207 nan 4.420 nan 0.000 0.278 261 P C 1.005 178.270 177.300 -0.058 0.000 1.258 261 P CA -0.175 62.921 63.100 -0.006 0.000 0.811 261 P CB 1.499 33.217 31.700 0.029 0.000 1.063 262 G N 0.397 109.111 108.800 -0.144 0.000 2.442 262 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.219 262 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.219 262 G C 0.332 175.051 174.900 -0.301 0.000 1.141 262 G CA 0.917 45.833 45.100 -0.307 0.000 0.763 262 G HN 0.622 nan 8.290 nan 0.000 0.554 263 H N -0.941 118.152 119.070 0.038 0.000 2.759 263 H HA 0.559 5.115 4.556 -0.001 0.000 0.354 263 H C 0.571 175.933 175.328 0.058 0.000 1.074 263 H CA -0.362 55.724 56.048 0.065 0.000 1.226 263 H CB 1.365 31.186 29.762 0.098 0.000 1.648 263 H HN 0.590 nan 8.280 nan 0.000 0.529 264 G N 2.049 110.956 108.800 0.177 0.000 2.498 264 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.651 264 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.651 264 G C -0.579 174.362 174.900 0.068 0.000 1.284 264 G CA -0.918 44.248 45.100 0.110 0.000 0.950 264 G HN 0.445 nan 8.290 nan 0.000 0.511 278 G N 1.942 110.749 108.800 0.011 0.000 3.107 278 G HA2 0.839 4.798 3.960 -0.001 0.000 0.233 278 G HA3 0.839 4.798 3.960 -0.001 0.000 0.233 278 G C -1.428 173.486 174.900 0.023 0.000 1.168 278 G CA 0.438 45.546 45.100 0.014 0.000 0.801 278 G HN 0.859 nan 8.290 nan 0.000 0.605 279 D N -1.484 118.936 120.400 0.033 0.000 2.808 279 D HA 0.282 4.921 4.640 -0.001 0.000 0.249 279 D C 1.238 177.576 176.300 0.064 0.000 1.151 279 D CA -0.669 53.360 54.000 0.047 0.000 1.089 279 D CB 0.739 41.563 40.800 0.040 0.000 1.295 279 D HN 0.402 nan 8.370 nan 0.000 0.631 280 K N -0.555 119.889 120.400 0.074 0.000 2.218 280 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 280 K C 1.902 178.545 176.600 0.071 0.000 1.046 280 K CA 1.651 57.987 56.287 0.081 0.000 0.933 280 K CB -0.867 31.679 32.500 0.076 0.000 0.728 280 K HN 0.516 nan 8.250 nan 0.000 0.454 281 G N 1.264 110.099 108.800 0.059 0.000 2.450 281 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.220 281 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.220 281 G C 1.391 176.344 174.900 0.088 0.000 1.130 281 G CA 0.671 45.806 45.100 0.058 0.000 0.760 281 G HN 0.238 nan 8.290 nan 0.000 0.557 282 L N -0.345 120.931 121.223 0.088 0.000 2.131 282 L HA 0.005 4.344 4.340 -0.001 0.000 0.210 282 L C 2.849 179.791 176.870 0.119 0.000 1.092 282 L CA 0.502 55.414 54.840 0.120 0.000 0.759 282 L CB -0.370 41.746 42.059 0.095 0.000 0.903 282 L HN 0.234 nan 8.230 nan 0.000 0.435 283 L N -0.595 120.685 121.223 0.096 0.000 2.072 283 L HA -0.189 4.150 4.340 -0.001 0.000 0.205 283 L C 2.480 179.383 176.870 0.056 0.000 1.079 283 L CA 1.009 55.898 54.840 0.082 0.000 0.752 283 L CB -0.357 41.755 42.059 0.088 0.000 0.906 283 L HN 0.235 nan 8.230 nan 0.000 0.436 284 L N -1.042 120.219 121.223 0.064 0.000 2.093 284 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 284 L C 2.682 179.584 176.870 0.054 0.000 1.085 284 L CA 1.057 55.926 54.840 0.048 0.000 0.755 284 L CB -0.755 41.336 42.059 0.053 0.000 0.904 284 L HN 0.321 nan 8.230 nan 0.000 0.435 285 H N 0.113 119.177 119.070 -0.009 0.000 2.389 285 H HA -0.123 4.432 4.556 -0.001 0.000 0.299 285 H C 2.101 177.401 175.328 -0.047 0.000 1.081 285 H CA 1.966 58.001 56.048 -0.021 0.000 1.345 285 H CB -0.091 29.666 29.762 -0.009 0.000 1.393 285 H HN 0.087 nan 8.280 nan 0.000 0.520 286 T N 0.873 115.315 114.554 -0.186 0.000 2.867 286 T HA -0.056 4.294 4.350 -0.001 0.000 0.268 286 T C 2.248 176.765 174.700 -0.306 0.000 1.057 286 T CA 1.136 63.061 62.100 -0.293 0.000 1.136 286 T CB -0.205 68.585 68.868 -0.130 0.000 0.874 286 T HN 0.246 nan 8.240 nan 0.000 0.466 287 L N 0.972 122.088 121.223 -0.178 0.000 2.083 287 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 287 L C 2.446 179.218 176.870 -0.163 0.000 1.083 287 L CA 1.150 55.900 54.840 -0.151 0.000 0.752 287 L CB -0.538 41.482 42.059 -0.066 0.000 0.899 287 L HN 0.192 nan 8.230 nan 0.000 0.433 288 D N 0.106 120.414 120.400 -0.153 0.000 2.144 288 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 288 D C 2.390 178.583 176.300 -0.178 0.000 0.984 288 D CA 1.113 55.037 54.000 -0.126 0.000 0.834 288 D CB -0.102 40.660 40.800 -0.064 0.000 0.955 288 D HN 0.302 nan 8.370 nan 0.000 0.465 289 L N 0.293 121.339 121.223 -0.294 0.000 2.083 289 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 289 L C 2.469 179.186 176.870 -0.256 0.000 1.083 289 L CA 0.591 55.260 54.840 -0.286 0.000 0.752 289 L CB -0.268 41.560 42.059 -0.385 0.000 0.899 289 L HN 0.023 nan 8.230 nan 0.000 0.433 290 L N -0.742 120.299 121.223 -0.303 0.000 2.217 290 L HA -0.081 4.258 4.340 -0.001 0.000 0.211 290 L C 1.463 178.240 176.870 -0.154 0.000 1.107 290 L CA 0.460 55.133 54.840 -0.278 0.000 0.783 290 L CB -0.294 41.550 42.059 -0.359 0.000 0.919 290 L HN 0.151 nan 8.230 nan 0.000 0.442 291 K N 0.000 120.326 120.400 -0.124 0.000 2.780 291 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 291 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 291 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543