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 2bfl_1_B DATA FIRST_RESID 32 DATA SEQUENCE KTVIKNETGT ISISXQLNKN VWVHTELGSF GXXXAVPSNG LVLNTSKGLV DATA SEQUENCE LVDSSWDDKL TKELIEMVEX KKFQKRXVTD VIITHAHADC IGGIKTLKER DATA SEQUENCE XGIKAHSTAL TAELAKKNGX XXXXXXXXXX XXXXXYEEPL GDLQTVTNLK DATA SEQUENCE FGNMKVETFY PGKGHTEDNI VVWLXXXPQY XXXNILVGGC 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 0.000 176.551 176.600 -0.082 0.000 0.988 32 K CA 0.000 56.230 56.287 -0.094 0.000 0.838 32 K CB 0.000 32.436 32.500 -0.106 0.000 1.064 33 T N 0.946 115.421 114.554 -0.132 0.000 2.848 33 T HA 0.556 4.906 4.350 -0.000 0.000 0.285 33 T C -1.369 173.331 174.700 0.001 0.000 0.995 33 T CA -0.702 61.364 62.100 -0.056 0.000 0.970 33 T CB 1.595 70.441 68.868 -0.036 0.000 0.976 33 T HN 0.365 nan 8.240 nan 0.000 0.441 34 V N 4.266 124.235 119.914 0.091 0.000 2.525 34 V HA 0.512 4.631 4.120 -0.000 0.000 0.299 34 V C -0.502 175.684 176.094 0.154 0.000 1.034 34 V CA -0.805 61.581 62.300 0.144 0.000 0.863 34 V CB 1.665 33.535 31.823 0.078 0.000 0.999 34 V HN 0.823 nan 8.190 nan 0.000 0.423 35 I N 4.754 125.441 120.570 0.195 0.000 2.392 35 I HA 0.559 4.728 4.170 -0.000 0.000 0.295 35 I C 0.042 176.201 176.117 0.070 0.000 0.985 35 I CA -0.382 60.975 61.300 0.096 0.000 1.221 35 I CB 1.542 39.559 38.000 0.028 0.000 1.366 35 I HN 0.538 nan 8.210 nan 0.000 0.467 36 K N 3.982 124.406 120.400 0.040 0.000 2.480 36 K HA 0.423 4.743 4.320 -0.000 0.000 0.258 36 K C -1.111 175.499 176.600 0.017 0.000 0.990 36 K CA -1.056 55.253 56.287 0.036 0.000 0.857 36 K CB 1.786 34.310 32.500 0.039 0.000 1.384 36 K HN 0.582 nan 8.250 nan 0.000 0.446 37 N N 0.089 118.800 118.700 0.018 0.000 2.364 37 N HA 0.044 4.783 4.740 -0.000 0.000 0.264 37 N C 0.415 175.931 175.510 0.011 0.000 1.263 37 N CA -0.199 52.856 53.050 0.009 0.000 0.959 37 N CB 0.315 38.809 38.487 0.011 0.000 1.204 37 N HN 0.569 nan 8.380 nan 0.000 0.550 38 E N -1.203 119.001 120.200 0.007 0.000 2.153 38 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 38 E C 1.077 177.684 176.600 0.010 0.000 0.988 38 E CA 1.867 58.272 56.400 0.007 0.000 0.811 38 E CB -0.258 29.444 29.700 0.004 0.000 0.746 38 E HN 0.860 nan 8.360 nan 0.000 0.466 39 T N -3.138 111.423 114.554 0.012 0.000 3.067 39 T HA 0.177 4.527 4.350 -0.000 0.000 0.261 39 T C 1.614 176.325 174.700 0.017 0.000 1.110 39 T CA 0.486 62.593 62.100 0.013 0.000 1.113 39 T CB 0.441 69.317 68.868 0.012 0.000 0.917 39 T HN 0.280 nan 8.240 nan 0.000 0.499 40 G N 1.400 110.214 108.800 0.022 0.000 2.159 40 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.256 40 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.256 40 G C 0.981 175.903 174.900 0.037 0.000 0.977 40 G CA 0.945 46.063 45.100 0.029 0.000 0.652 40 G HN 0.927 nan 8.290 nan 0.000 0.531 41 T N -1.732 112.843 114.554 0.036 0.000 3.055 41 T HA 0.482 4.832 4.350 -0.000 0.000 0.265 41 T C 0.961 175.704 174.700 0.072 0.000 1.111 41 T CA 1.133 63.259 62.100 0.045 0.000 1.118 41 T CB 0.330 69.219 68.868 0.034 0.000 0.909 41 T HN 0.600 nan 8.240 nan 0.000 0.501 42 I N 1.602 122.211 120.570 0.065 0.000 2.533 42 I HA 0.517 4.687 4.170 -0.000 0.000 0.290 42 I C -0.760 175.402 176.117 0.074 0.000 1.056 42 I CA -0.936 60.411 61.300 0.078 0.000 1.057 42 I CB 2.431 40.465 38.000 0.057 0.000 1.240 42 I HN 0.245 nan 8.210 nan 0.000 0.423 43 S N 6.677 122.436 115.700 0.099 0.000 2.541 43 S HA 0.785 5.255 4.470 -0.000 0.000 0.271 43 S C -0.940 173.751 174.600 0.153 0.000 1.133 43 S CA -0.793 57.471 58.200 0.106 0.000 0.876 43 S CB 2.075 65.333 63.200 0.097 0.000 1.105 43 S HN 0.601 nan 8.310 nan 0.000 0.470 44 I N -0.048 120.635 120.570 0.188 0.000 2.447 44 I HA 0.793 4.963 4.170 -0.000 0.000 0.287 44 I C -0.546 175.842 176.117 0.451 0.000 1.023 44 I CA -0.491 60.991 61.300 0.304 0.000 1.083 44 I CB 1.893 40.035 38.000 0.237 0.000 1.245 44 I HN 0.548 nan 8.210 nan 0.000 0.434 48 L N 1.849 122.780 121.223 -0.486 0.000 2.362 48 L HA 0.416 4.756 4.340 -0.000 0.000 0.204 48 L C 0.499 177.204 176.870 -0.276 0.000 1.060 48 L CA 0.288 54.952 54.840 -0.294 0.000 0.827 48 L CB 0.330 42.251 42.059 -0.231 0.000 1.027 48 L HN 0.538 nan 8.230 nan 0.000 0.474 49 N N -1.337 117.170 118.700 -0.323 0.000 2.902 49 N HA 0.110 4.850 4.740 -0.000 0.000 0.268 49 N C -0.017 175.396 175.510 -0.160 0.000 1.450 49 N CA -0.523 52.407 53.050 -0.199 0.000 0.819 49 N CB 1.943 40.322 38.487 -0.180 0.000 1.540 49 N HN -0.307 nan 8.380 nan 0.000 0.545 50 K N 0.954 121.346 120.400 -0.014 0.000 2.032 50 K HA -0.073 4.247 4.320 -0.000 0.000 0.218 50 K C 0.620 177.331 176.600 0.186 0.000 1.054 50 K CA 2.007 58.346 56.287 0.086 0.000 0.941 50 K CB -0.338 32.228 32.500 0.111 0.000 0.720 50 K HN 0.463 nan 8.250 nan 0.000 0.449 51 N N -0.317 118.452 118.700 0.115 0.000 2.238 51 N HA 0.094 4.834 4.740 -0.000 0.000 0.222 51 N C -1.168 174.363 175.510 0.034 0.000 1.133 51 N CA 0.017 53.132 53.050 0.109 0.000 0.854 51 N CB 1.141 39.663 38.487 0.058 0.000 1.041 51 N HN -0.071 nan 8.380 nan 0.000 0.510 52 V N 1.270 121.170 119.914 -0.024 0.000 2.443 52 V HA 0.438 4.558 4.120 -0.000 0.000 0.293 52 V C -1.054 175.042 176.094 0.003 0.000 1.021 52 V CA -0.753 61.487 62.300 -0.099 0.000 0.848 52 V CB 1.266 32.827 31.823 -0.438 0.000 0.998 52 V HN 0.067 nan 8.190 nan 0.000 0.424 53 W N 2.733 123.965 121.300 -0.114 0.000 2.864 53 W HA 0.761 5.421 4.660 -0.001 0.000 0.343 53 W C -0.611 175.885 176.519 -0.037 0.000 1.109 53 W CA -0.897 56.433 57.345 -0.026 0.000 1.192 53 W CB 1.790 31.304 29.460 0.090 0.000 1.426 53 W HN 0.262 nan 8.180 nan 0.000 0.529 54 V N 2.329 122.360 119.914 0.195 0.000 2.427 54 V HA 0.299 4.419 4.120 -0.000 0.000 0.286 54 V C -0.334 175.848 176.094 0.147 0.000 1.034 54 V CA -0.828 61.514 62.300 0.070 0.000 0.893 54 V CB 0.724 32.544 31.823 -0.004 0.000 0.982 54 V HN 0.578 nan 8.190 nan 0.000 0.452 55 H N 1.177 120.284 119.070 0.063 0.000 2.457 55 H HA 0.818 5.374 4.556 -0.001 0.000 0.335 55 H C -0.661 174.683 175.328 0.026 0.000 1.115 55 H CA -0.656 55.426 56.048 0.056 0.000 1.219 55 H CB 1.606 31.386 29.762 0.030 0.000 1.471 55 H HN 0.482 nan 8.280 nan 0.000 0.491 56 T N 3.658 118.320 114.554 0.179 0.000 2.928 56 T HA 0.390 4.739 4.350 -0.000 0.000 0.296 56 T C -0.923 173.881 174.700 0.174 0.000 1.000 56 T CA -0.860 61.313 62.100 0.121 0.000 0.989 56 T CB 1.329 70.245 68.868 0.081 0.000 1.005 56 T HN 0.709 nan 8.240 nan 0.000 0.442 57 E N 1.790 122.119 120.200 0.214 0.000 2.266 57 E HA 0.593 4.943 4.350 -0.000 0.000 0.268 57 E C -0.955 175.858 176.600 0.354 0.000 0.879 57 E CA -0.684 55.872 56.400 0.259 0.000 0.762 57 E CB 1.822 31.700 29.700 0.296 0.000 1.199 57 E HN 0.427 nan 8.360 nan 0.000 0.422 58 L N 1.964 123.300 121.223 0.189 0.000 2.275 58 L HA 0.628 4.967 4.340 -0.000 0.000 0.288 58 L C 0.657 177.407 176.870 -0.200 0.000 1.046 58 L CA -0.682 54.180 54.840 0.037 0.000 0.805 58 L CB 1.302 43.359 42.059 -0.002 0.000 1.193 58 L HN 0.601 nan 8.230 nan 0.000 0.426 59 G N 1.169 109.520 108.800 -0.748 0.000 2.437 59 G HA2 0.564 4.524 3.960 -0.000 0.000 0.319 59 G HA3 0.564 4.524 3.960 -0.000 0.000 0.319 59 G C -0.314 174.193 174.900 -0.656 0.000 1.158 59 G CA -0.287 44.130 45.100 -1.138 0.000 0.899 59 G HN 0.703 nan 8.290 nan 0.000 0.502 60 S N -0.027 115.507 115.700 -0.277 0.000 2.404 60 S HA 0.630 5.100 4.470 -0.000 0.000 0.309 60 S C -0.865 173.943 174.600 0.347 0.000 1.076 60 S CA -0.491 57.699 58.200 -0.018 0.000 1.095 60 S CB 0.068 nan 63.200 nan 0.000 0.972 60 S HN 0.324 nan 8.310 nan 0.000 0.484 61 F N 2.714 122.554 119.950 -0.184 0.000 2.660 61 F HA 0.580 5.106 4.527 -0.001 0.000 0.352 61 F C 0.903 176.651 175.800 -0.087 0.000 1.257 61 F CA -0.580 57.333 58.000 -0.144 0.000 1.200 61 F CB 0.660 39.548 39.000 -0.186 0.000 1.473 61 F HN 0.981 nan 8.300 nan 0.000 0.561 67 V N 4.768 124.522 119.914 -0.266 0.000 2.378 67 V HA 0.623 4.742 4.120 -0.000 0.000 0.288 67 V C -2.155 173.970 176.094 0.052 0.000 1.016 67 V CA -1.418 60.781 62.300 -0.168 0.000 0.840 67 V CB 1.755 33.364 31.823 -0.358 0.000 0.994 67 V HN 0.791 nan 8.190 nan 0.000 0.431 68 P HA 0.357 nan 4.420 nan 0.000 0.281 68 P C -0.705 176.892 177.300 0.496 0.000 1.249 68 P CA -0.329 62.967 63.100 0.327 0.000 0.810 68 P CB 1.904 33.721 31.700 0.194 0.000 1.008 69 S N 1.880 117.751 115.700 0.285 0.000 2.575 69 S HA 0.422 4.892 4.470 -0.000 0.000 0.278 69 S C -0.830 173.659 174.600 -0.185 0.000 1.139 69 S CA -0.736 57.387 58.200 -0.129 0.000 0.954 69 S CB 0.370 63.302 63.200 -0.448 0.000 1.054 69 S HN 0.303 nan 8.310 nan 0.000 0.483 70 N N 1.873 120.395 118.700 -0.296 0.000 2.492 70 N HA 0.753 5.492 4.740 -0.000 0.000 0.289 70 N C 0.168 175.414 175.510 -0.439 0.000 1.133 70 N CA -0.313 52.562 53.050 -0.291 0.000 0.961 70 N CB 1.704 40.068 38.487 -0.205 0.000 1.186 70 N HN 0.807 nan 8.380 nan 0.000 0.493 71 G N -0.465 107.893 108.800 -0.738 0.000 2.749 71 G HA2 0.634 4.593 3.960 -0.000 0.000 0.300 71 G HA3 0.634 4.593 3.960 -0.000 0.000 0.300 71 G C -1.819 172.699 174.900 -0.636 0.000 1.352 71 G CA -0.221 44.345 45.100 -0.891 0.000 0.789 71 G HN 0.364 nan 8.290 nan 0.000 0.509 72 L N -0.709 120.361 121.223 -0.255 0.000 2.371 72 L HA 0.820 5.159 4.340 -0.000 0.000 0.262 72 L C -0.807 176.143 176.870 0.132 0.000 1.006 72 L CA -0.828 53.988 54.840 -0.039 0.000 0.818 72 L CB 2.477 44.493 42.059 -0.071 0.000 1.354 72 L HN 0.377 nan 8.230 nan 0.000 0.415 73 V N 4.380 124.350 119.914 0.093 0.000 2.483 73 V HA 0.511 4.631 4.120 -0.000 0.000 0.297 73 V C -0.678 175.348 176.094 -0.113 0.000 1.027 73 V CA -0.556 61.743 62.300 -0.002 0.000 0.855 73 V CB 1.661 33.495 31.823 0.018 0.000 0.995 73 V HN 0.494 nan 8.190 nan 0.000 0.424 74 L N 3.932 125.026 121.223 -0.215 0.000 2.325 74 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 74 L C -0.214 176.452 176.870 -0.339 0.000 1.004 74 L CA -0.545 54.152 54.840 -0.239 0.000 0.823 74 L CB 1.791 43.724 42.059 -0.211 0.000 1.236 74 L HN 0.551 nan 8.230 nan 0.000 0.415 75 N N 2.356 120.833 118.700 -0.371 0.000 2.437 75 N HA 0.255 4.994 4.740 -0.000 0.000 0.243 75 N C -0.465 174.943 175.510 -0.170 0.000 1.041 75 N CA -0.164 52.642 53.050 -0.406 0.000 0.940 75 N CB 0.898 39.059 38.487 -0.544 0.000 1.133 75 N HN 0.713 nan 8.380 nan 0.000 0.506 76 T N -0.444 114.033 114.554 -0.129 0.000 2.942 76 T HA 0.324 4.674 4.350 -0.000 0.000 0.289 76 T C 1.221 175.917 174.700 -0.007 0.000 1.044 76 T CA -0.395 61.687 62.100 -0.031 0.000 1.023 76 T CB 0.888 69.763 68.868 0.012 0.000 1.123 76 T HN 0.303 nan 8.240 nan 0.000 0.512 77 S N 0.278 115.994 115.700 0.028 0.000 2.507 77 S HA 0.005 4.475 4.470 -0.000 0.000 0.235 77 S C 1.246 175.868 174.600 0.037 0.000 0.988 77 S CA 0.097 58.316 58.200 0.031 0.000 0.944 77 S CB -0.379 62.842 63.200 0.036 0.000 0.762 77 S HN 0.654 nan 8.310 nan 0.000 0.526 78 K N 1.244 121.676 120.400 0.054 0.000 2.358 78 K HA 0.418 4.737 4.320 -0.000 0.000 0.197 78 K C 1.072 177.699 176.600 0.045 0.000 1.025 78 K CA 0.602 56.931 56.287 0.071 0.000 1.104 78 K CB 0.409 32.993 32.500 0.139 0.000 0.855 78 K HN 0.542 nan 8.250 nan 0.000 0.531 79 G N 0.657 109.458 108.800 0.002 0.000 2.343 79 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.465 79 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.465 79 G C -1.551 173.286 174.900 -0.106 0.000 1.282 79 G CA -1.101 43.979 45.100 -0.034 0.000 0.996 79 G HN 0.009 nan 8.290 nan 0.000 0.521 80 L N 0.055 121.200 121.223 -0.131 0.000 2.305 80 L HA 0.612 4.951 4.340 -0.000 0.000 0.281 80 L C 0.212 176.944 176.870 -0.230 0.000 1.085 80 L CA -0.927 53.787 54.840 -0.210 0.000 0.813 80 L CB 1.413 43.359 42.059 -0.190 0.000 1.157 80 L HN 0.394 nan 8.230 nan 0.000 0.436 81 V N 5.022 124.751 119.914 -0.308 0.000 2.448 81 V HA 0.462 4.581 4.120 -0.000 0.000 0.295 81 V C 0.062 176.006 176.094 -0.251 0.000 1.025 81 V CA -0.483 61.592 62.300 -0.375 0.000 0.859 81 V CB 1.963 33.343 31.823 -0.738 0.000 0.988 81 V HN 0.523 nan 8.190 nan 0.000 0.431 82 L N 4.418 125.542 121.223 -0.166 0.000 2.334 82 L HA 0.689 5.028 4.340 -0.000 0.000 0.272 82 L C -0.660 176.193 176.870 -0.029 0.000 1.020 82 L CA -1.014 53.785 54.840 -0.068 0.000 0.812 82 L CB 2.198 44.223 42.059 -0.057 0.000 1.264 82 L HN 0.311 nan 8.230 nan 0.000 0.439 83 V N 1.593 121.526 119.914 0.031 0.000 2.334 83 V HA 0.347 4.466 4.120 -0.000 0.000 0.281 83 V C -0.819 175.314 176.094 0.065 0.000 1.016 83 V CA -0.445 61.864 62.300 0.014 0.000 0.832 83 V CB 0.936 32.745 31.823 -0.023 0.000 0.999 83 V HN 0.812 nan 8.190 nan 0.000 0.439 84 D N 2.477 122.901 120.400 0.039 0.000 10.770 84 D HA -0.139 4.500 4.640 -0.000 0.000 0.340 84 D C 0.394 176.736 176.300 0.070 0.000 3.132 84 D CA 1.067 55.077 54.000 0.017 0.000 2.696 84 D CB 0.015 40.788 40.800 -0.045 0.000 1.209 84 D HN 0.769 nan 8.370 nan 0.000 0.941 85 S N 0.182 115.864 115.700 -0.030 0.000 2.666 85 S HA 0.727 5.196 4.470 -0.000 0.000 0.230 85 S C 0.524 175.090 174.600 -0.055 0.000 1.146 85 S CA 0.361 58.524 58.200 -0.062 0.000 1.162 85 S CB 1.646 64.797 63.200 -0.081 0.000 1.085 85 S HN 0.610 nan 8.310 nan 0.000 0.514 86 S N -1.818 113.833 115.700 -0.081 0.000 2.811 86 S HA 0.446 4.916 4.470 -0.000 0.000 0.311 86 S C 0.117 174.669 174.600 -0.081 0.000 1.152 86 S CA -0.742 57.399 58.200 -0.097 0.000 0.864 86 S CB -0.035 63.180 63.200 0.025 0.000 1.226 86 S HN 0.682 nan 8.310 nan 0.000 0.541 87 W N 1.766 123.085 121.300 0.032 0.000 2.325 87 W HA -0.030 4.630 4.660 0.001 0.000 0.299 87 W C 0.787 177.365 176.519 0.098 0.000 1.215 87 W CA 1.359 58.742 57.345 0.063 0.000 1.244 87 W CB -0.187 29.299 29.460 0.042 0.000 1.140 87 W HN 0.784 nan 8.180 nan 0.000 0.523 88 D N -4.206 116.372 120.400 0.296 0.000 2.768 88 D HA 0.030 4.669 4.640 -0.000 0.000 0.327 88 D C 0.376 176.755 176.300 0.132 0.000 1.302 88 D CA -0.532 53.596 54.000 0.214 0.000 0.897 88 D CB 0.137 41.073 40.800 0.226 0.000 1.420 88 D HN -0.301 nan 8.370 nan 0.000 0.494 89 D N -0.295 120.171 120.400 0.109 0.000 2.117 89 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 89 D C 1.487 177.821 176.300 0.057 0.000 0.982 89 D CA 0.985 55.028 54.000 0.070 0.000 0.828 89 D CB 0.186 41.025 40.800 0.064 0.000 0.967 89 D HN 0.345 nan 8.370 nan 0.000 0.464 90 K N 0.540 120.980 120.400 0.067 0.000 2.032 90 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 90 K C 2.402 179.033 176.600 0.051 0.000 1.048 90 K CA 0.662 56.981 56.287 0.052 0.000 0.927 90 K CB -0.207 32.325 32.500 0.054 0.000 0.712 90 K HN 0.133 nan 8.250 nan 0.000 0.441 91 L N 0.515 121.785 121.223 0.078 0.000 2.093 91 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 91 L C 2.414 179.309 176.870 0.041 0.000 1.085 91 L CA 1.157 56.045 54.840 0.080 0.000 0.755 91 L CB -0.576 41.574 42.059 0.152 0.000 0.904 91 L HN 0.232 nan 8.230 nan 0.000 0.435 92 T N -0.697 113.876 114.554 0.032 0.000 2.777 92 T HA -0.219 4.131 4.350 -0.000 0.000 0.266 92 T C 1.929 176.612 174.700 -0.028 0.000 1.040 92 T CA 1.338 63.428 62.100 -0.016 0.000 1.141 92 T CB -0.049 68.811 68.868 -0.012 0.000 0.868 92 T HN 0.238 nan 8.240 nan 0.000 0.444 93 K N 0.966 121.363 120.400 -0.006 0.000 2.057 93 K HA -0.128 4.191 4.320 -0.000 0.000 0.207 93 K C 2.323 178.913 176.600 -0.018 0.000 1.049 93 K CA 1.496 57.776 56.287 -0.012 0.000 0.931 93 K CB -0.044 32.457 32.500 0.001 0.000 0.714 93 K HN 0.400 nan 8.250 nan 0.000 0.440 94 E N 0.389 120.584 120.200 -0.009 0.000 2.106 94 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 94 E C 2.046 178.629 176.600 -0.029 0.000 0.984 94 E CA 0.791 57.184 56.400 -0.012 0.000 0.806 94 E CB -0.060 29.642 29.700 0.003 0.000 0.750 94 E HN 0.269 nan 8.360 nan 0.000 0.458 95 L N 1.066 122.264 121.223 -0.043 0.000 2.017 95 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 95 L C 2.070 178.884 176.870 -0.092 0.000 1.073 95 L CA 1.668 56.459 54.840 -0.081 0.000 0.745 95 L CB -0.392 41.577 42.059 -0.150 0.000 0.894 95 L HN 0.247 nan 8.230 nan 0.000 0.432 96 I N -0.400 120.119 120.570 -0.086 0.000 2.226 96 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 96 I C 2.416 178.502 176.117 -0.053 0.000 1.100 96 I CA 1.600 62.856 61.300 -0.073 0.000 1.374 96 I CB -0.427 37.537 38.000 -0.061 0.000 1.057 96 I HN 0.384 nan 8.210 nan 0.000 0.413 97 E N 0.480 120.653 120.200 -0.045 0.000 2.110 97 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 97 E C 2.287 178.856 176.600 -0.052 0.000 0.988 97 E CA 1.316 57.692 56.400 -0.040 0.000 0.804 97 E CB -0.138 29.543 29.700 -0.031 0.000 0.745 97 E HN 0.492 nan 8.360 nan 0.000 0.458 98 M N 0.605 120.170 119.600 -0.058 0.000 2.086 98 M HA -0.160 4.319 4.480 -0.000 0.000 0.261 98 M C 2.672 178.906 176.300 -0.110 0.000 1.067 98 M CA 1.444 56.697 55.300 -0.079 0.000 1.116 98 M CB -0.363 32.197 32.600 -0.067 0.000 1.348 98 M HN 0.137 nan 8.290 nan 0.000 0.407 99 V N -1.882 117.989 119.914 -0.071 0.000 2.427 99 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 99 V C 0.992 177.113 176.094 0.045 0.000 1.051 99 V CA 0.972 63.272 62.300 -0.000 0.000 1.048 99 V CB -1.034 30.827 31.823 0.063 0.000 0.666 99 V HN 0.368 nan 8.190 nan 0.000 0.456 103 K N 0.951 121.175 120.400 -0.294 0.000 2.002 103 K HA 0.026 4.346 4.320 -0.000 0.000 0.209 103 K C 1.341 177.577 176.600 -0.608 0.000 1.048 103 K CA 2.182 58.140 56.287 -0.548 0.000 0.930 103 K CB -0.332 31.613 32.500 -0.925 0.000 0.714 103 K HN 0.199 nan 8.250 nan 0.000 0.438 104 F N 1.237 121.079 119.950 -0.180 0.000 2.789 104 F HA 0.232 4.758 4.527 -0.000 0.000 0.300 104 F C 0.163 175.910 175.800 -0.088 0.000 1.132 104 F CA 0.122 58.036 58.000 -0.143 0.000 1.404 104 F CB 0.001 38.895 39.000 -0.176 0.000 1.114 104 F HN 0.025 nan 8.300 nan 0.000 0.584 105 Q N 1.371 121.189 119.800 0.030 0.000 2.451 105 Q HA -0.237 4.102 4.340 -0.000 0.000 0.305 105 Q C -0.385 175.636 176.000 0.035 0.000 1.345 105 Q CA 1.021 56.834 55.803 0.016 0.000 0.854 105 Q CB -1.785 26.954 28.738 0.002 0.000 1.162 105 Q HN 0.738 nan 8.270 nan 0.000 0.440 106 K N -2.031 118.395 120.400 0.043 0.000 2.597 106 K HA 0.649 4.969 4.320 -0.000 0.000 0.282 106 K C -0.449 176.157 176.600 0.010 0.000 0.975 106 K CA -1.194 55.107 56.287 0.024 0.000 0.867 106 K CB 1.430 33.944 32.500 0.024 0.000 1.465 106 K HN -0.169 nan 8.250 nan 0.000 0.417 110 T N -0.711 113.817 114.554 -0.044 0.000 3.018 110 T HA 0.329 4.679 4.350 -0.000 0.000 0.246 110 T C 0.164 174.877 174.700 0.022 0.000 1.026 110 T CA 0.607 62.706 62.100 -0.002 0.000 1.081 110 T CB 0.487 69.371 68.868 0.028 0.000 0.970 110 T HN 0.584 nan 8.240 nan 0.000 0.475 111 D N -0.141 120.254 120.400 -0.008 0.000 2.645 111 D HA 0.693 5.333 4.640 -0.000 0.000 0.228 111 D C -1.607 174.697 176.300 0.007 0.000 1.148 111 D CA -0.530 53.513 54.000 0.071 0.000 0.860 111 D CB 2.803 43.725 40.800 0.204 0.000 1.548 111 D HN 0.079 nan 8.370 nan 0.000 0.460 112 V N 1.541 121.518 119.914 0.105 0.000 2.760 112 V HA 0.441 4.561 4.120 -0.000 0.000 0.309 112 V C -0.695 175.479 176.094 0.135 0.000 1.077 112 V CA -0.701 61.628 62.300 0.049 0.000 0.910 112 V CB 1.924 33.748 31.823 0.002 0.000 1.008 112 V HN 0.492 nan 8.190 nan 0.000 0.424 113 I N 5.312 125.927 120.570 0.076 0.000 2.330 113 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 113 I C -0.611 175.537 176.117 0.053 0.000 1.001 113 I CA -0.517 60.841 61.300 0.097 0.000 1.193 113 I CB 1.384 39.419 38.000 0.058 0.000 1.345 113 I HN 0.343 nan 8.210 nan 0.000 0.461 114 I N 6.085 126.685 120.570 0.050 0.000 2.312 114 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 114 I C 1.617 177.749 176.117 0.025 0.000 1.031 114 I CA -0.015 61.284 61.300 -0.001 0.000 1.293 114 I CB 1.012 38.992 38.000 -0.033 0.000 1.403 114 I HN 0.651 nan 8.210 nan 0.000 0.484 115 T N 2.693 117.270 114.554 0.039 0.000 2.985 115 T HA -0.000 4.349 4.350 -0.000 0.000 0.266 115 T C 0.588 175.408 174.700 0.199 0.000 1.076 115 T CA 0.908 63.077 62.100 0.116 0.000 1.135 115 T CB -0.069 68.885 68.868 0.144 0.000 0.890 115 T HN 0.754 nan 8.240 nan 0.000 0.480 116 H N -1.692 117.348 119.070 -0.049 0.000 2.935 116 H HA 0.539 5.095 4.556 -0.000 0.000 0.297 116 H C -1.171 174.104 175.328 -0.089 0.000 1.423 116 H CA -0.654 55.349 56.048 -0.075 0.000 1.161 116 H CB 1.067 30.774 29.762 -0.091 0.000 1.841 116 H HN 0.075 nan 8.280 nan 0.000 0.506 117 A N 1.841 124.593 122.820 -0.112 0.000 3.117 117 A HA 0.204 4.524 4.320 -0.000 0.000 0.255 117 A C -0.355 177.202 177.584 -0.045 0.000 1.583 117 A CA -0.087 51.876 52.037 -0.124 0.000 1.234 117 A CB -1.450 17.554 19.000 0.007 0.000 1.076 117 A HN 0.615 nan 8.150 nan 0.000 0.653 118 H N -1.479 117.402 119.070 -0.314 0.000 2.670 118 H HA 0.473 5.029 4.556 -0.000 0.000 0.361 118 H C 1.455 176.663 175.328 -0.201 0.000 1.169 118 H CA -0.595 55.382 56.048 -0.118 0.000 1.198 118 H CB 1.971 31.737 29.762 0.006 0.000 1.700 118 H HN 0.341 nan 8.280 nan 0.000 0.542 119 A N 1.343 124.256 122.820 0.157 0.000 1.927 119 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 119 A C 1.799 179.338 177.584 -0.076 0.000 1.185 119 A CA 2.233 54.359 52.037 0.148 0.000 0.639 119 A CB -0.574 18.701 19.000 0.458 0.000 0.820 119 A HN 0.911 nan 8.150 nan 0.000 0.451 120 D N -1.085 119.137 120.400 -0.297 0.000 2.378 120 D HA -0.078 4.562 4.640 -0.000 0.000 0.222 120 D C 1.490 177.459 176.300 -0.551 0.000 0.980 120 D CA 1.320 54.794 54.000 -0.878 0.000 0.907 120 D CB -0.710 39.323 40.800 -1.279 0.000 0.899 120 D HN 0.438 nan 8.370 nan 0.000 0.527 121 C N -0.490 118.574 119.300 -0.393 0.000 2.735 121 C HA 0.395 4.855 4.460 -0.000 0.000 0.444 121 C C 2.128 176.953 174.990 -0.275 0.000 1.331 121 C CA -0.459 58.363 59.018 -0.327 0.000 2.225 121 C CB 0.096 27.592 27.740 -0.407 0.000 2.917 121 C HN 0.300 nan 8.230 nan 0.000 0.567 122 I N 1.176 121.536 120.570 -0.349 0.000 4.082 122 I HA 0.205 4.374 4.170 -0.000 0.000 0.337 122 I C 2.022 177.886 176.117 -0.423 0.000 1.352 122 I CA 0.487 61.557 61.300 -0.383 0.000 1.097 122 I CB -0.078 37.621 38.000 -0.501 0.000 1.048 122 I HN 0.341 nan 8.210 nan 0.000 0.393 123 G N 0.686 109.312 108.800 -0.289 0.000 2.485 123 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.221 123 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.221 123 G C 1.304 176.220 174.900 0.026 0.000 1.115 123 G CA 0.815 45.878 45.100 -0.061 0.000 0.751 123 G HN 0.520 nan 8.290 nan 0.000 0.567 124 G N -0.185 108.601 108.800 -0.024 0.000 3.707 124 G HA2 0.301 4.261 3.960 -0.000 0.000 0.286 124 G HA3 0.301 4.261 3.960 -0.000 0.000 0.286 124 G C 1.122 176.016 174.900 -0.010 0.000 1.112 124 G CA 0.009 45.113 45.100 0.007 0.000 0.861 124 G HN 0.270 nan 8.290 nan 0.000 0.534 125 I N 0.633 121.188 120.570 -0.024 0.000 2.264 125 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 125 I C 2.474 178.598 176.117 0.012 0.000 1.111 125 I CA 1.633 62.922 61.300 -0.019 0.000 1.382 125 I CB 0.044 38.029 38.000 -0.025 0.000 1.060 125 I HN 0.201 nan 8.210 nan 0.000 0.418 126 K N -0.522 119.904 120.400 0.042 0.000 2.063 126 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 126 K C 1.993 178.606 176.600 0.022 0.000 1.048 126 K CA 2.126 58.438 56.287 0.041 0.000 0.928 126 K CB -0.298 32.238 32.500 0.060 0.000 0.713 126 K HN 0.386 nan 8.250 nan 0.000 0.442 127 T N 1.872 116.437 114.554 0.018 0.000 2.746 127 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 127 T C 1.764 176.460 174.700 -0.005 0.000 1.039 127 T CA 1.347 63.451 62.100 0.007 0.000 1.142 127 T CB -0.129 68.742 68.868 0.004 0.000 0.866 127 T HN 0.167 nan 8.240 nan 0.000 0.444 128 L N 0.507 121.722 121.223 -0.013 0.000 2.042 128 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 128 L C 2.682 179.541 176.870 -0.018 0.000 1.076 128 L CA 1.510 56.337 54.840 -0.022 0.000 0.749 128 L CB -0.554 41.486 42.059 -0.030 0.000 0.893 128 L HN 0.227 nan 8.230 nan 0.000 0.432 129 K N 0.105 120.498 120.400 -0.012 0.000 2.097 129 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 129 K C 1.963 178.559 176.600 -0.006 0.000 1.050 129 K CA 1.262 57.543 56.287 -0.010 0.000 0.938 129 K CB -0.092 32.406 32.500 -0.003 0.000 0.718 129 K HN 0.390 nan 8.250 nan 0.000 0.442 130 E N 0.534 120.733 120.200 -0.002 0.000 2.204 130 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 130 E C 0.657 177.254 176.600 -0.004 0.000 0.989 130 E CA 0.757 57.157 56.400 -0.001 0.000 0.824 130 E CB 0.166 29.868 29.700 0.003 0.000 0.756 130 E HN 0.228 nan 8.360 nan 0.000 0.477 134 I N 1.749 122.307 120.570 -0.021 0.000 2.365 134 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 134 I C -0.002 176.090 176.117 -0.041 0.000 1.004 134 I CA -0.892 60.394 61.300 -0.024 0.000 1.311 134 I CB 1.398 39.382 38.000 -0.027 0.000 1.401 134 I HN -0.196 nan 8.210 nan 0.000 0.491 135 K N 5.871 126.241 120.400 -0.050 0.000 2.378 135 K HA 0.288 4.608 4.320 -0.000 0.000 0.288 135 K C -0.171 176.326 176.600 -0.172 0.000 1.057 135 K CA -0.107 56.093 56.287 -0.145 0.000 0.971 135 K CB 0.867 33.252 32.500 -0.192 0.000 0.975 135 K HN 0.657 nan 8.250 nan 0.000 0.475 136 A N 5.943 128.663 122.820 -0.167 0.000 2.736 136 A HA 0.178 4.497 4.320 -0.000 0.000 0.335 136 A C -0.233 177.287 177.584 -0.106 0.000 1.446 136 A CA -0.661 51.320 52.037 -0.093 0.000 1.028 136 A CB -0.226 18.739 19.000 -0.058 0.000 1.154 136 A HN 0.600 nan 8.150 nan 0.000 0.507 137 H N 1.553 120.638 119.070 0.025 0.000 2.815 137 H HA 0.400 4.956 4.556 -0.001 0.000 0.350 137 H C 0.576 175.916 175.328 0.020 0.000 1.080 137 H CA 1.362 57.433 56.048 0.038 0.000 1.433 137 H CB 1.117 30.925 29.762 0.077 0.000 1.432 137 H HN 0.815 nan 8.280 nan 0.000 0.592 138 S N 0.926 116.703 115.700 0.129 0.000 2.615 138 S HA 0.221 4.690 4.470 -0.000 0.000 0.268 138 S C -0.230 174.395 174.600 0.042 0.000 1.146 138 S CA -0.778 57.461 58.200 0.065 0.000 0.818 138 S CB 1.137 64.349 63.200 0.020 0.000 1.111 138 S HN 0.694 nan 8.310 nan 0.000 0.465 139 T N -0.633 113.925 114.554 0.007 0.000 2.788 139 T HA 0.674 5.024 4.350 -0.000 0.000 0.287 139 T C 1.679 176.355 174.700 -0.040 0.000 1.007 139 T CA -0.206 61.876 62.100 -0.030 0.000 1.005 139 T CB 0.548 69.358 68.868 -0.096 0.000 1.012 139 T HN 1.508 nan 8.240 nan 0.000 0.530 140 A N 0.633 123.421 122.820 -0.054 0.000 1.933 140 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 140 A C 2.144 179.693 177.584 -0.058 0.000 1.175 140 A CA 1.438 53.447 52.037 -0.046 0.000 0.628 140 A CB -1.007 17.965 19.000 -0.046 0.000 0.814 140 A HN 0.824 nan 8.150 nan 0.000 0.444 141 L N -0.265 120.899 121.223 -0.098 0.000 2.046 141 L HA -0.108 4.231 4.340 -0.000 0.000 0.208 141 L C 2.387 179.217 176.870 -0.066 0.000 1.077 141 L CA 2.781 57.560 54.840 -0.102 0.000 0.747 141 L CB -1.066 40.885 42.059 -0.180 0.000 0.896 141 L HN 0.341 nan 8.230 nan 0.000 0.432 142 T N -0.166 114.349 114.554 -0.064 0.000 2.788 142 T HA -0.125 4.224 4.350 -0.000 0.000 0.268 142 T C 1.907 176.599 174.700 -0.014 0.000 1.044 142 T CA 1.244 63.325 62.100 -0.032 0.000 1.139 142 T CB -0.450 68.403 68.868 -0.025 0.000 0.867 142 T HN 0.545 nan 8.240 nan 0.000 0.454 143 A N 2.132 124.943 122.820 -0.015 0.000 1.877 143 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 143 A C 2.230 179.821 177.584 0.012 0.000 1.186 143 A CA 1.960 53.996 52.037 -0.001 0.000 0.620 143 A CB -0.609 18.388 19.000 -0.006 0.000 0.822 143 A HN 0.774 nan 8.150 nan 0.000 0.443 144 E N -0.002 120.199 120.200 0.001 0.000 2.106 144 E HA -0.140 4.209 4.350 -0.000 0.000 0.192 144 E C 1.889 178.505 176.600 0.027 0.000 0.984 144 E CA 1.220 57.626 56.400 0.010 0.000 0.806 144 E CB -0.504 29.194 29.700 -0.004 0.000 0.750 144 E HN 0.556 nan 8.360 nan 0.000 0.458 145 L N 0.853 122.092 121.223 0.027 0.000 2.093 145 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 145 L C 2.809 179.738 176.870 0.098 0.000 1.085 145 L CA 0.934 55.805 54.840 0.053 0.000 0.755 145 L CB -0.505 41.578 42.059 0.040 0.000 0.904 145 L HN 0.295 nan 8.230 nan 0.000 0.435 146 A N 0.130 123.009 122.820 0.098 0.000 1.908 146 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 146 A C 2.381 180.082 177.584 0.195 0.000 1.181 146 A CA 2.009 54.154 52.037 0.181 0.000 0.627 146 A CB -0.402 18.658 19.000 0.101 0.000 0.818 146 A HN 0.305 nan 8.150 nan 0.000 0.445 147 K N -0.164 120.300 120.400 0.106 0.000 2.057 147 K HA -0.120 4.199 4.320 -0.000 0.000 0.206 147 K C 1.993 178.624 176.600 0.051 0.000 1.050 147 K CA 1.556 57.886 56.287 0.071 0.000 0.935 147 K CB -0.125 32.401 32.500 0.044 0.000 0.715 147 K HN 0.467 nan 8.250 nan 0.000 0.439 148 K N 0.242 120.674 120.400 0.054 0.000 2.097 148 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 148 K C 1.353 177.972 176.600 0.032 0.000 1.049 148 K CA 1.219 57.529 56.287 0.039 0.000 0.933 148 K CB -0.064 32.462 32.500 0.044 0.000 0.717 148 K HN 0.148 nan 8.250 nan 0.000 0.442 149 N N 0.431 119.168 118.700 0.063 0.000 2.449 149 N HA 0.026 4.766 4.740 -0.000 0.000 0.191 149 N C 0.542 175.961 175.510 -0.151 0.000 1.161 149 N CA 0.851 53.914 53.050 0.022 0.000 0.863 149 N CB 0.547 39.137 38.487 0.172 0.000 0.980 149 N HN 0.321 nan 8.380 nan 0.000 0.458 168 E N 1.155 121.478 120.200 0.206 0.000 2.398 168 E HA 0.085 4.435 4.350 -0.000 0.000 0.263 168 E C -0.627 176.026 176.600 0.088 0.000 1.046 168 E CA -0.322 56.141 56.400 0.105 0.000 0.908 168 E CB 0.806 30.551 29.700 0.075 0.000 0.963 168 E HN 0.418 nan 8.360 nan 0.000 0.431 169 E N 3.272 123.504 120.200 0.053 0.000 2.316 169 E HA 0.126 4.476 4.350 -0.000 0.000 0.275 169 E C -2.227 174.378 176.600 0.009 0.000 1.029 169 E CA -1.861 54.559 56.400 0.033 0.000 0.871 169 E CB 0.743 30.457 29.700 0.024 0.000 1.022 169 E HN 0.154 nan 8.360 nan 0.000 0.418 170 P HA 0.055 nan 4.420 nan 0.000 0.279 170 P C 0.549 177.835 177.300 -0.024 0.000 1.282 170 P CA -0.342 62.746 63.100 -0.021 0.000 0.788 170 P CB 0.610 32.297 31.700 -0.021 0.000 1.139 171 L N -0.534 120.664 121.223 -0.042 0.000 2.083 171 L HA -0.053 4.286 4.340 -0.000 0.000 0.209 171 L C 1.572 178.434 176.870 -0.015 0.000 1.083 171 L CA 1.485 56.299 54.840 -0.043 0.000 0.752 171 L CB -1.302 40.703 42.059 -0.091 0.000 0.899 171 L HN 0.736 nan 8.230 nan 0.000 0.433 172 G N 0.579 109.379 108.800 -0.001 0.000 2.221 172 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.265 172 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.265 172 G C 0.490 175.398 174.900 0.014 0.000 1.041 172 G CA 0.634 45.736 45.100 0.002 0.000 0.807 172 G HN 0.619 nan 8.290 nan 0.000 0.502 173 D N -0.779 119.646 120.400 0.041 0.000 2.327 173 D HA 0.044 4.684 4.640 -0.000 0.000 0.205 173 D C 1.421 177.764 176.300 0.073 0.000 0.989 173 D CA -0.039 53.998 54.000 0.061 0.000 0.873 173 D CB 0.022 40.881 40.800 0.098 0.000 0.955 173 D HN 0.512 nan 8.370 nan 0.000 0.515 174 L N 1.220 122.492 121.223 0.081 0.000 2.397 174 L HA 0.163 4.502 4.340 -0.000 0.000 0.271 174 L C 0.795 177.685 176.870 0.033 0.000 1.148 174 L CA -0.324 54.558 54.840 0.069 0.000 0.825 174 L CB 0.775 42.883 42.059 0.082 0.000 1.117 174 L HN -0.109 nan 8.230 nan 0.000 0.456 175 Q N 0.235 120.059 119.800 0.040 0.000 2.286 175 Q HA 0.252 4.591 4.340 -0.000 0.000 0.250 175 Q C 1.258 177.288 176.000 0.050 0.000 1.021 175 Q CA -0.171 55.648 55.803 0.028 0.000 0.930 175 Q CB 0.987 29.747 28.738 0.036 0.000 1.266 175 Q HN 0.785 nan 8.270 nan 0.000 0.491 176 T N -2.685 111.900 114.554 0.053 0.000 2.778 176 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 176 T C 0.907 175.729 174.700 0.204 0.000 1.050 176 T CA 0.909 63.079 62.100 0.118 0.000 1.137 176 T CB -0.072 68.877 68.868 0.136 0.000 0.860 176 T HN 0.240 nan 8.240 nan 0.000 0.468 177 V N 1.205 121.228 119.914 0.182 0.000 2.524 177 V HA 0.520 4.640 4.120 -0.000 0.000 0.297 177 V C -0.652 175.524 176.094 0.138 0.000 1.035 177 V CA -0.781 61.650 62.300 0.218 0.000 0.867 177 V CB 2.041 33.979 31.823 0.193 0.000 1.004 177 V HN 0.344 nan 8.190 nan 0.000 0.426 178 T N 4.186 118.823 114.554 0.140 0.000 2.886 178 T HA 0.524 4.874 4.350 -0.000 0.000 0.292 178 T C -0.698 174.054 174.700 0.086 0.000 1.012 178 T CA -0.642 61.512 62.100 0.089 0.000 0.982 178 T CB 1.497 70.409 68.868 0.072 0.000 1.018 178 T HN 0.650 nan 8.240 nan 0.000 0.451 179 N N 1.899 120.626 118.700 0.045 0.000 2.314 179 N HA 0.686 5.426 4.740 -0.000 0.000 0.294 179 N C -1.354 174.128 175.510 -0.047 0.000 1.029 179 N CA -0.599 52.471 53.050 0.034 0.000 0.845 179 N CB 1.570 40.082 38.487 0.042 0.000 1.321 179 N HN 0.396 nan 8.380 nan 0.000 0.481 180 L N 1.330 122.498 121.223 -0.092 0.000 2.385 180 L HA 0.489 4.829 4.340 -0.000 0.000 0.273 180 L C -0.251 176.428 176.870 -0.318 0.000 0.990 180 L CA -0.755 53.895 54.840 -0.316 0.000 0.821 180 L CB 2.095 43.836 42.059 -0.531 0.000 1.279 180 L HN 0.377 nan 8.230 nan 0.000 0.412 181 K N 3.424 123.617 120.400 -0.346 0.000 2.347 181 K HA 0.405 4.725 4.320 -0.000 0.000 0.262 181 K C -1.242 175.209 176.600 -0.249 0.000 1.052 181 K CA -0.515 55.661 56.287 -0.185 0.000 0.946 181 K CB 0.473 32.915 32.500 -0.096 0.000 1.220 181 K HN 0.320 nan 8.250 nan 0.000 0.450 182 F N 3.953 123.895 119.950 -0.013 0.000 2.462 182 F HA 0.225 4.752 4.527 -0.000 0.000 0.354 182 F C 1.405 177.200 175.800 -0.007 0.000 1.192 182 F CA 0.656 58.648 58.000 -0.012 0.000 1.173 182 F CB 0.598 39.585 39.000 -0.023 0.000 1.402 182 F HN 0.963 nan 8.300 nan 0.000 0.595 183 G N 3.160 112.025 108.800 0.108 0.000 2.595 183 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.297 183 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.297 183 G C 0.872 175.804 174.900 0.055 0.000 1.181 183 G CA 0.698 45.842 45.100 0.073 0.000 0.963 183 G HN 0.564 nan 8.290 nan 0.000 0.541 184 N N -0.029 118.708 118.700 0.061 0.000 2.203 184 N HA 0.385 5.124 4.740 -0.000 0.000 0.207 184 N C 0.601 176.148 175.510 0.062 0.000 1.130 184 N CA 0.485 53.561 53.050 0.044 0.000 0.861 184 N CB 0.134 38.639 38.487 0.030 0.000 1.005 184 N HN 0.528 nan 8.380 nan 0.000 0.507 185 M N 1.437 121.100 119.600 0.105 0.000 2.063 185 M HA 0.305 4.785 4.480 -0.000 0.000 0.348 185 M C -1.005 175.389 176.300 0.156 0.000 1.180 185 M CA -0.294 55.089 55.300 0.139 0.000 1.059 185 M CB 0.432 33.116 32.600 0.139 0.000 1.544 185 M HN -0.169 nan 8.290 nan 0.000 0.447 186 K N 3.812 124.275 120.400 0.105 0.000 2.234 186 K HA 0.607 4.927 4.320 -0.000 0.000 0.282 186 K C -1.224 175.441 176.600 0.107 0.000 1.039 186 K CA -0.592 55.745 56.287 0.083 0.000 0.928 186 K CB 1.209 33.732 32.500 0.038 0.000 1.039 186 K HN 0.518 nan 8.250 nan 0.000 0.470 187 V N 2.613 122.609 119.914 0.137 0.000 2.638 187 V HA 0.262 4.382 4.120 -0.000 0.000 0.306 187 V C -0.611 175.572 176.094 0.148 0.000 1.052 187 V CA -0.829 61.563 62.300 0.153 0.000 0.885 187 V CB 1.729 33.708 31.823 0.261 0.000 0.999 187 V HN 0.803 nan 8.190 nan 0.000 0.424 188 E N 2.761 123.075 120.200 0.189 0.000 2.222 188 E HA 0.696 5.046 4.350 -0.000 0.000 0.267 188 E C -0.733 176.021 176.600 0.256 0.000 0.884 188 E CA -0.491 56.049 56.400 0.234 0.000 0.764 188 E CB 2.115 32.017 29.700 0.337 0.000 1.169 188 E HN 0.818 nan 8.360 nan 0.000 0.413 189 T N 1.185 115.881 114.554 0.236 0.000 2.855 189 T HA 0.617 4.966 4.350 -0.000 0.000 0.281 189 T C -0.874 174.037 174.700 0.352 0.000 1.007 189 T CA -0.742 61.508 62.100 0.250 0.000 1.009 189 T CB 0.904 69.873 68.868 0.169 0.000 0.983 189 T HN 0.356 nan 8.240 nan 0.000 0.455 190 F N 3.397 123.450 119.950 0.172 0.000 2.573 190 F HA 0.544 5.070 4.527 -0.000 0.000 0.316 190 F C -1.881 174.012 175.800 0.156 0.000 1.148 190 F CA -2.061 56.033 58.000 0.157 0.000 0.940 190 F CB 1.664 40.772 39.000 0.180 0.000 1.214 190 F HN 0.790 nan 8.300 nan 0.000 0.448 191 Y N 9.523 129.516 120.300 -0.512 0.000 2.477 191 Y HA 0.459 5.009 4.550 -0.001 0.000 0.349 191 Y C -1.913 173.348 175.900 -1.065 0.000 0.977 191 Y CA -2.824 54.946 58.100 -0.550 0.000 1.214 191 Y CB 1.070 39.356 38.460 -0.289 0.000 1.124 191 Y HN 0.460 nan 8.280 nan 0.000 0.521 192 P HA 0.247 nan 4.420 nan 0.000 0.245 192 P C 0.191 176.956 177.300 -0.892 0.000 1.206 192 P CA 1.207 63.642 63.100 -1.108 0.000 0.781 192 P CB 0.652 32.029 31.700 -0.539 0.000 0.994 193 G N 0.209 108.136 108.800 -1.456 0.000 2.353 193 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.615 193 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.615 193 G C -1.372 173.122 174.900 -0.678 0.000 1.280 193 G CA -1.005 43.480 45.100 -1.025 0.000 1.000 193 G HN 0.077 nan 8.290 nan 0.000 0.516 194 K N 0.134 120.324 120.400 -0.351 0.000 2.326 194 K HA 0.534 4.854 4.320 -0.000 0.000 0.275 194 K C 0.987 177.449 176.600 -0.229 0.000 1.018 194 K CA 0.475 56.587 56.287 -0.291 0.000 0.962 194 K CB 1.326 33.519 32.500 -0.511 0.000 0.953 194 K HN 1.130 nan 8.250 nan 0.000 0.475 195 G N 0.413 109.033 108.800 -0.299 0.000 3.507 195 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.162 195 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.162 195 G C 0.590 174.920 174.900 -0.949 0.000 1.230 195 G CA -0.121 44.588 45.100 -0.652 0.000 1.412 195 G HN 0.723 nan 8.290 nan 0.000 0.723 196 H N 1.280 119.451 119.070 -1.498 0.000 2.387 196 H HA 0.115 4.671 4.556 -0.001 0.000 0.299 196 H C 1.269 176.339 175.328 -0.430 0.000 1.099 196 H CA 2.649 58.031 56.048 -1.111 0.000 1.315 196 H CB -0.089 29.203 29.762 -0.784 0.000 1.380 196 H HN 0.602 nan 8.280 nan 0.000 0.513 197 T N -3.691 110.600 114.554 -0.438 0.000 2.812 197 T HA 0.162 4.512 4.350 -0.000 0.000 0.294 197 T C 0.891 175.554 174.700 -0.062 0.000 1.159 197 T CA -0.364 61.595 62.100 -0.236 0.000 1.008 197 T CB 1.587 70.274 68.868 -0.302 0.000 1.289 197 T HN 0.308 nan 8.240 nan 0.000 0.514 198 E N 0.183 120.410 120.200 0.045 0.000 2.208 198 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 198 E C 0.970 177.542 176.600 -0.046 0.000 0.988 198 E CA 1.600 57.937 56.400 -0.105 0.000 0.828 198 E CB -0.018 29.664 29.700 -0.030 0.000 0.763 198 E HN 0.727 nan 8.360 nan 0.000 0.478 199 D N 0.226 120.609 120.400 -0.029 0.000 2.398 199 D HA -0.098 4.542 4.640 -0.000 0.000 0.210 199 D C -0.035 176.298 176.300 0.056 0.000 1.094 199 D CA -0.352 53.626 54.000 -0.036 0.000 0.839 199 D CB -0.895 39.866 40.800 -0.065 0.000 0.963 199 D HN 0.260 nan 8.370 nan 0.000 0.506 200 N N 1.735 120.448 118.700 0.023 0.000 2.357 200 N HA 0.022 4.762 4.740 -0.000 0.000 0.257 200 N C 0.440 175.988 175.510 0.064 0.000 1.250 200 N CA 0.012 53.048 53.050 -0.024 0.000 0.862 200 N CB 0.701 39.056 38.487 -0.220 0.000 1.066 200 N HN 0.317 nan 8.380 nan 0.000 0.468 201 I N -1.771 118.837 120.570 0.064 0.000 2.892 201 I HA 0.664 4.834 4.170 -0.000 0.000 0.306 201 I C -0.238 175.922 176.117 0.071 0.000 1.078 201 I CA -1.401 59.947 61.300 0.079 0.000 1.032 201 I CB 1.948 40.018 38.000 0.116 0.000 1.229 201 I HN 0.403 nan 8.210 nan 0.000 0.435 202 V N 1.988 121.972 119.914 0.117 0.000 2.881 202 V HA 0.785 4.905 4.120 -0.000 0.000 0.316 202 V C -0.428 175.788 176.094 0.203 0.000 1.070 202 V CA -0.675 61.719 62.300 0.157 0.000 0.976 202 V CB 1.633 33.586 31.823 0.217 0.000 1.038 202 V HN 0.645 nan 8.190 nan 0.000 0.446 203 V N 2.910 122.923 119.914 0.165 0.000 2.555 203 V HA 0.525 4.644 4.120 -0.000 0.000 0.302 203 V C -0.797 175.409 176.094 0.186 0.000 1.038 203 V CA -0.368 62.031 62.300 0.165 0.000 0.887 203 V CB 1.816 33.693 31.823 0.090 0.000 0.991 203 V HN 1.068 nan 8.190 nan 0.000 0.434 204 W N 6.185 127.447 121.300 -0.063 0.000 2.785 204 W HA 0.730 5.389 4.660 -0.001 0.000 0.333 204 W C -2.015 174.458 176.519 -0.076 0.000 1.062 204 W CA -0.653 56.576 57.345 -0.194 0.000 1.233 204 W CB 1.755 30.930 29.460 -0.475 0.000 1.413 204 W HN 0.465 nan 8.180 nan 0.000 0.489 210 Q N -0.297 119.354 119.800 -0.248 0.000 2.378 210 Q HA 0.102 4.442 4.340 -0.000 0.000 0.205 210 Q C 0.001 175.653 176.000 -0.581 0.000 0.954 210 Q CA 0.939 56.510 55.803 -0.387 0.000 0.901 210 Q CB 0.028 28.477 28.738 -0.482 0.000 0.981 210 Q HN 0.478 nan 8.270 nan 0.000 0.483 216 I N 1.707 121.854 120.570 -0.705 0.000 2.377 216 I HA 0.378 4.548 4.170 -0.000 0.000 0.293 216 I C -0.762 175.205 176.117 -0.249 0.000 0.987 216 I CA -0.776 60.326 61.300 -0.330 0.000 1.185 216 I CB 1.586 39.434 38.000 -0.254 0.000 1.341 216 I HN -0.001 nan 8.210 nan 0.000 0.455 217 L N 8.112 129.364 121.223 0.048 0.000 2.313 217 L HA 0.499 4.839 4.340 -0.000 0.000 0.283 217 L C -0.758 176.158 176.870 0.078 0.000 1.013 217 L CA -0.388 54.562 54.840 0.182 0.000 0.816 217 L CB 1.712 43.938 42.059 0.278 0.000 1.236 217 L HN 0.281 nan 8.230 nan 0.000 0.419 218 V N 6.122 126.075 119.914 0.064 0.000 2.320 218 V HA 0.340 4.460 4.120 -0.000 0.000 0.265 218 V C 1.202 177.330 176.094 0.057 0.000 1.048 218 V CA 0.247 62.562 62.300 0.026 0.000 0.865 218 V CB 0.606 32.428 31.823 -0.002 0.000 1.043 218 V HN 0.982 nan 8.190 nan 0.000 0.474 219 G N 3.097 111.930 108.800 0.055 0.000 2.511 219 G HA2 0.380 4.340 3.960 -0.000 0.000 0.217 219 G HA3 0.380 4.340 3.960 -0.000 0.000 0.217 219 G C 0.929 175.847 174.900 0.031 0.000 1.133 219 G CA 0.726 45.868 45.100 0.071 0.000 0.792 219 G HN 1.279 nan 8.290 nan 0.000 0.539 220 G N -0.918 107.878 108.800 -0.006 0.000 2.601 220 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.252 220 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.252 220 G C 0.909 175.769 174.900 -0.067 0.000 1.294 220 G CA 0.079 45.153 45.100 -0.044 0.000 0.912 220 G HN 0.655 nan 8.290 nan 0.000 0.574 221 C N -0.071 119.128 119.300 -0.169 0.000 2.511 221 C HA 0.205 4.665 4.460 -0.000 0.000 0.277 221 C C 2.763 177.648 174.990 -0.175 0.000 1.451 221 C CA 1.033 59.882 59.018 -0.283 0.000 1.735 221 C CB -1.610 25.652 27.740 -0.796 0.000 1.704 221 C HN 0.611 nan 8.230 nan 0.000 0.571 222 L N 0.518 121.700 121.223 -0.069 0.000 2.395 222 L HA 0.165 4.505 4.340 -0.000 0.000 0.218 222 L C 0.525 177.633 176.870 0.398 0.000 1.130 222 L CA 1.490 56.387 54.840 0.095 0.000 0.826 222 L CB 0.152 42.201 42.059 -0.017 0.000 0.941 222 L HN 0.128 nan 8.230 nan 0.000 0.451 223 V N 0.751 120.803 119.914 0.231 0.000 2.540 223 V HA 0.435 4.554 4.120 -0.000 0.000 0.302 223 V C -0.310 175.892 176.094 0.180 0.000 1.035 223 V CA -1.048 61.377 62.300 0.207 0.000 0.873 223 V CB 1.625 33.537 31.823 0.147 0.000 0.992 223 V HN -0.068 nan 8.190 nan 0.000 0.428 224 K N 1.982 122.483 120.400 0.169 0.000 2.095 224 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 224 K C 0.372 177.088 176.600 0.194 0.000 0.977 224 K CA -0.367 56.023 56.287 0.172 0.000 0.900 224 K CB 1.839 34.416 32.500 0.128 0.000 1.060 224 K HN 0.847 nan 8.250 nan 0.000 0.449 225 S N -0.620 115.181 115.700 0.168 0.000 2.600 225 S HA -0.010 4.460 4.470 -0.000 0.000 0.265 225 S C 1.390 176.039 174.600 0.081 0.000 1.325 225 S CA -0.025 58.244 58.200 0.114 0.000 1.002 225 S CB 0.864 64.116 63.200 0.086 0.000 0.921 225 S HN 0.600 nan 8.310 nan 0.000 0.554 226 T N 0.723 115.251 114.554 -0.044 0.000 2.759 226 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 226 T C 1.789 176.277 174.700 -0.353 0.000 1.042 226 T CA 2.092 64.038 62.100 -0.256 0.000 1.140 226 T CB -0.976 67.800 68.868 -0.153 0.000 0.864 226 T HN 0.900 nan 8.240 nan 0.000 0.455 227 S N -0.003 115.624 115.700 -0.121 0.000 2.575 227 S HA 0.569 5.039 4.470 -0.000 0.000 0.215 227 S C 0.820 175.444 174.600 0.040 0.000 0.966 227 S CA 0.136 58.300 58.200 -0.061 0.000 0.911 227 S CB -0.102 63.084 63.200 -0.023 0.000 0.780 227 S HN 0.584 nan 8.310 nan 0.000 0.514 228 A N 1.591 124.483 122.820 0.120 0.000 2.511 228 A HA 0.448 4.768 4.320 -0.000 0.000 0.242 228 A C 0.796 178.512 177.584 0.221 0.000 1.069 228 A CA -0.216 51.923 52.037 0.169 0.000 0.763 228 A CB 0.239 19.344 19.000 0.175 0.000 1.001 228 A HN 0.543 nan 8.150 nan 0.000 0.498 229 K N 0.411 120.874 120.400 0.106 0.000 2.438 229 K HA 0.133 4.453 4.320 -0.000 0.000 0.206 229 K C -0.547 176.062 176.600 0.015 0.000 1.081 229 K CA -0.097 56.228 56.287 0.063 0.000 1.053 229 K CB 0.691 33.221 32.500 0.051 0.000 0.908 229 K HN 0.745 nan 8.250 nan 0.000 0.556 230 D N 0.533 120.947 120.400 0.024 0.000 2.362 230 D HA 0.220 4.860 4.640 -0.000 0.000 0.247 230 D C 0.542 176.854 176.300 0.021 0.000 1.050 230 D CA -0.391 53.619 54.000 0.017 0.000 0.839 230 D CB 1.957 42.776 40.800 0.032 0.000 1.283 230 D HN -0.094 nan 8.370 nan 0.000 0.477 231 L N 2.290 123.523 121.223 0.017 0.000 2.492 231 L HA 0.221 4.561 4.340 -0.000 0.000 0.223 231 L C 1.534 178.540 176.870 0.226 0.000 1.132 231 L CA 0.619 55.493 54.840 0.057 0.000 0.850 231 L CB -0.464 41.569 42.059 -0.044 0.000 0.966 231 L HN 0.718 nan 8.230 nan 0.000 0.454 232 G N 0.481 109.381 108.800 0.166 0.000 2.545 232 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 232 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 232 G C -0.294 174.745 174.900 0.232 0.000 1.314 232 G CA -0.318 44.898 45.100 0.194 0.000 0.906 232 G HN 0.226 nan 8.290 nan 0.000 0.563 233 N N 0.576 119.438 118.700 0.269 0.000 2.434 233 N HA 0.252 4.992 4.740 -0.000 0.000 0.268 233 N C 1.303 176.945 175.510 0.220 0.000 1.256 233 N CA 0.737 53.917 53.050 0.217 0.000 0.914 233 N CB 1.011 39.619 38.487 0.201 0.000 1.088 233 N HN 1.529 nan 8.380 nan 0.000 0.478 234 V N 1.459 121.466 119.914 0.156 0.000 3.276 234 V HA 0.405 4.525 4.120 -0.000 0.000 0.319 234 V C 1.665 177.784 176.094 0.042 0.000 1.427 234 V CA 0.320 62.700 62.300 0.134 0.000 1.102 234 V CB -0.386 31.540 31.823 0.172 0.000 1.020 234 V HN 0.522 nan 8.190 nan 0.000 0.456 235 A N 0.852 123.694 122.820 0.037 0.000 1.933 235 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 235 A C 1.669 179.231 177.584 -0.035 0.000 1.175 235 A CA 2.173 54.213 52.037 0.005 0.000 0.628 235 A CB -0.396 18.619 19.000 0.024 0.000 0.814 235 A HN 0.562 nan 8.150 nan 0.000 0.444 236 D N -0.629 119.761 120.400 -0.017 0.000 2.368 236 D HA 0.430 5.070 4.640 -0.000 0.000 0.218 236 D C 0.463 176.681 176.300 -0.138 0.000 1.112 236 D CA 0.605 54.578 54.000 -0.045 0.000 0.834 236 D CB 0.248 41.098 40.800 0.083 0.000 0.953 236 D HN 0.429 nan 8.370 nan 0.000 0.505 237 A N 0.114 122.838 122.820 -0.160 0.000 2.252 237 A HA 0.527 4.846 4.320 -0.000 0.000 0.305 237 A C -0.977 176.461 177.584 -0.243 0.000 1.097 237 A CA -0.397 51.568 52.037 -0.119 0.000 0.849 237 A CB 0.603 19.621 19.000 0.030 0.000 1.142 237 A HN 0.071 nan 8.150 nan 0.000 0.499 238 Y N 1.241 121.544 120.300 0.006 0.000 2.748 238 Y HA 0.297 4.847 4.550 -0.000 0.000 0.359 238 Y C 1.130 177.131 175.900 0.168 0.000 1.030 238 Y CA -0.583 57.550 58.100 0.055 0.000 1.169 238 Y CB 0.750 39.214 38.460 0.007 0.000 1.127 238 Y HN 0.303 nan 8.280 nan 0.000 0.644 239 V N 0.661 120.744 119.914 0.282 0.000 2.324 239 V HA -0.371 3.749 4.120 -0.000 0.000 0.250 239 V C 2.148 178.392 176.094 0.250 0.000 1.060 239 V CA 2.514 65.015 62.300 0.334 0.000 1.042 239 V CB -0.283 31.652 31.823 0.187 0.000 0.650 239 V HN 0.673 nan 8.190 nan 0.000 0.450 240 N N 0.131 118.938 118.700 0.179 0.000 2.244 240 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 240 N C 1.780 177.380 175.510 0.150 0.000 1.016 240 N CA 1.483 54.612 53.050 0.132 0.000 0.866 240 N CB -0.092 38.454 38.487 0.098 0.000 0.980 240 N HN 0.603 nan 8.380 nan 0.000 0.430 241 E N -1.397 118.917 120.200 0.191 0.000 2.371 241 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 241 E C 1.095 177.806 176.600 0.186 0.000 1.012 241 E CA -0.118 56.368 56.400 0.142 0.000 0.860 241 E CB -0.139 29.617 29.700 0.093 0.000 0.811 241 E HN 0.453 nan 8.360 nan 0.000 0.502 242 W N 2.075 123.396 121.300 0.035 0.000 2.304 242 W HA -0.225 4.435 4.660 -0.001 0.000 0.315 242 W C 2.074 178.592 176.519 -0.003 0.000 1.233 242 W CA 1.688 59.044 57.345 0.019 0.000 1.261 242 W CB -0.571 28.914 29.460 0.043 0.000 1.150 242 W HN -0.013 nan 8.180 nan 0.000 0.494 243 S N -0.312 115.531 115.700 0.238 0.000 2.368 243 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 243 S C 1.760 176.415 174.600 0.092 0.000 1.030 243 S CA 2.168 60.428 58.200 0.101 0.000 0.999 243 S CB -0.713 62.504 63.200 0.028 0.000 0.844 243 S HN 0.257 nan 8.310 nan 0.000 0.459 244 T N 1.964 116.565 114.554 0.078 0.000 2.746 244 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 244 T C 2.151 176.865 174.700 0.024 0.000 1.039 244 T CA 1.457 63.579 62.100 0.037 0.000 1.142 244 T CB -0.370 68.509 68.868 0.019 0.000 0.866 244 T HN 0.342 nan 8.240 nan 0.000 0.444 245 S N 1.080 116.795 115.700 0.026 0.000 2.368 245 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 245 S C 2.028 176.649 174.600 0.035 0.000 1.030 245 S CA 0.861 59.038 58.200 -0.039 0.000 0.999 245 S CB -0.378 62.759 63.200 -0.106 0.000 0.844 245 S HN 0.424 nan 8.310 nan 0.000 0.459 246 I N 1.473 122.118 120.570 0.126 0.000 2.315 246 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 246 I C 2.484 178.652 176.117 0.084 0.000 1.117 246 I CA 0.962 62.343 61.300 0.135 0.000 1.404 246 I CB -0.279 37.819 38.000 0.163 0.000 1.071 246 I HN 0.202 nan 8.210 nan 0.000 0.419 247 E N 0.877 121.112 120.200 0.058 0.000 2.110 247 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 247 E C 1.784 178.395 176.600 0.019 0.000 0.988 247 E CA 0.961 57.379 56.400 0.030 0.000 0.804 247 E CB -0.382 29.329 29.700 0.018 0.000 0.745 247 E HN 0.512 nan 8.360 nan 0.000 0.458 248 N N 0.456 119.176 118.700 0.033 0.000 2.244 248 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 248 N C 1.995 177.551 175.510 0.076 0.000 1.016 248 N CA 0.630 53.713 53.050 0.055 0.000 0.866 248 N CB -0.212 38.324 38.487 0.082 0.000 0.980 248 N HN 0.019 nan 8.380 nan 0.000 0.430 249 V N 1.520 121.512 119.914 0.129 0.000 2.358 249 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 249 V C 2.364 178.450 176.094 -0.014 0.000 1.047 249 V CA 1.037 63.419 62.300 0.136 0.000 1.035 249 V CB -0.457 31.506 31.823 0.234 0.000 0.658 249 V HN 0.204 nan 8.190 nan 0.000 0.452 250 L N -0.517 120.714 121.223 0.013 0.000 2.083 250 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 250 L C 2.542 179.361 176.870 -0.084 0.000 1.083 250 L CA 1.626 56.460 54.840 -0.010 0.000 0.752 250 L CB -0.534 41.533 42.059 0.014 0.000 0.899 250 L HN 0.283 nan 8.230 nan 0.000 0.433 251 K N -0.487 119.845 120.400 -0.113 0.000 2.155 251 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 251 K C 2.262 178.698 176.600 -0.274 0.000 1.052 251 K CA 0.836 57.035 56.287 -0.148 0.000 0.948 251 K CB -0.035 32.397 32.500 -0.113 0.000 0.728 251 K HN 0.166 nan 8.250 nan 0.000 0.448 252 R N 0.097 120.317 120.500 -0.466 0.000 2.075 252 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 252 R C -0.138 175.612 176.300 -0.916 0.000 1.114 252 R CA 1.005 56.603 56.100 -0.837 0.000 0.972 252 R CB 0.263 29.707 30.300 -1.428 0.000 0.869 252 R HN 0.030 nan 8.270 nan 0.000 0.437 253 Y N 0.868 120.902 120.300 -0.443 0.000 2.402 253 Y HA 0.416 4.966 4.550 -0.000 0.000 0.332 253 Y C -0.325 175.413 175.900 -0.271 0.000 0.960 253 Y CA -0.900 56.868 58.100 -0.553 0.000 1.228 253 Y CB 1.117 38.968 38.460 -1.015 0.000 1.120 253 Y HN -0.154 nan 8.280 nan 0.000 0.491 254 R N 1.918 122.400 120.500 -0.030 0.000 2.573 254 R HA 0.374 4.713 4.340 -0.000 0.000 0.272 254 R C -0.320 176.043 176.300 0.106 0.000 1.009 254 R CA -0.984 55.130 56.100 0.025 0.000 1.059 254 R CB 0.599 30.903 30.300 0.007 0.000 1.112 254 R HN 0.698 nan 8.270 nan 0.000 0.517 255 N N 1.259 120.023 118.700 0.107 0.000 2.525 255 N HA -0.192 4.547 4.740 -0.000 0.000 0.283 255 N C -1.196 174.462 175.510 0.247 0.000 1.259 255 N CA 0.722 53.859 53.050 0.144 0.000 0.689 255 N CB -0.559 38.010 38.487 0.137 0.000 0.899 255 N HN 0.484 nan 8.380 nan 0.000 0.541 256 I N 1.618 122.320 120.570 0.219 0.000 2.354 256 I HA 0.176 4.346 4.170 -0.000 0.000 0.292 256 I C 1.363 177.583 176.117 0.173 0.000 0.989 256 I CA -0.727 60.752 61.300 0.298 0.000 1.188 256 I CB 1.419 39.572 38.000 0.254 0.000 1.342 256 I HN 0.205 nan 8.210 nan 0.000 0.457 257 N N 4.252 123.030 118.700 0.131 0.000 2.278 257 N HA 0.145 4.885 4.740 -0.000 0.000 0.181 257 N C 0.208 175.743 175.510 0.042 0.000 1.023 257 N CA 0.600 53.686 53.050 0.060 0.000 0.862 257 N CB 0.357 38.858 38.487 0.023 0.000 1.003 257 N HN 0.670 nan 8.380 nan 0.000 0.431 258 A N 0.104 122.943 122.820 0.032 0.000 2.475 258 A HA 0.678 4.998 4.320 -0.000 0.000 0.301 258 A C -1.219 176.389 177.584 0.039 0.000 1.059 258 A CA -0.471 51.576 52.037 0.017 0.000 0.710 258 A CB 1.828 20.812 19.000 -0.027 0.000 1.288 258 A HN -0.120 nan 8.150 nan 0.000 0.408 259 V N 1.616 121.553 119.914 0.040 0.000 2.531 259 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 259 V C -0.600 175.510 176.094 0.026 0.000 1.034 259 V CA -0.574 61.759 62.300 0.056 0.000 0.865 259 V CB 1.728 33.600 31.823 0.083 0.000 0.995 259 V HN 0.687 nan 8.190 nan 0.000 0.424 260 V N 7.792 127.713 119.914 0.012 0.000 2.333 260 V HA 0.366 4.486 4.120 -0.000 0.000 0.274 260 V C -1.844 174.249 176.094 -0.002 0.000 1.028 260 V CA -1.497 60.795 62.300 -0.013 0.000 0.851 260 V CB 1.460 33.253 31.823 -0.050 0.000 1.000 260 V HN 0.718 nan 8.190 nan 0.000 0.456 261 P HA 0.173 nan 4.420 nan 0.000 0.276 261 P C 1.015 178.299 177.300 -0.025 0.000 1.261 261 P CA -0.109 63.010 63.100 0.032 0.000 0.800 261 P CB 1.316 33.058 31.700 0.071 0.000 1.066 262 G N -0.141 108.642 108.800 -0.027 0.000 2.432 262 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.219 262 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.219 262 G C 0.482 175.102 174.900 -0.467 0.000 1.135 262 G CA 0.686 45.659 45.100 -0.212 0.000 0.767 262 G HN 0.654 nan 8.290 nan 0.000 0.550 263 H N -1.220 117.864 119.070 0.023 0.000 2.865 263 H HA 0.508 5.064 4.556 -0.000 0.000 0.362 263 H C 0.389 175.743 175.328 0.044 0.000 1.114 263 H CA -0.296 55.779 56.048 0.046 0.000 1.208 263 H CB 1.732 31.543 29.762 0.081 0.000 1.727 263 H HN 0.530 nan 8.280 nan 0.000 0.534 264 G N 1.899 110.783 108.800 0.140 0.000 2.525 264 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.685 264 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.685 264 G C -0.596 174.333 174.900 0.048 0.000 1.290 264 G CA -0.907 44.248 45.100 0.091 0.000 0.915 264 G HN 0.477 nan 8.290 nan 0.000 0.548 278 G N 2.109 110.914 108.800 0.007 0.000 3.107 278 G HA2 0.843 4.802 3.960 -0.000 0.000 0.233 278 G HA3 0.843 4.802 3.960 -0.000 0.000 0.233 278 G C -1.373 173.540 174.900 0.021 0.000 1.168 278 G CA 0.439 45.545 45.100 0.010 0.000 0.801 278 G HN 0.850 nan 8.290 nan 0.000 0.605 279 D N -1.540 118.879 120.400 0.031 0.000 2.808 279 D HA 0.273 4.913 4.640 -0.000 0.000 0.249 279 D C 1.225 177.564 176.300 0.065 0.000 1.151 279 D CA -0.670 53.358 54.000 0.047 0.000 1.089 279 D CB 0.703 41.526 40.800 0.039 0.000 1.295 279 D HN 0.381 nan 8.370 nan 0.000 0.631 280 K N -0.517 119.928 120.400 0.074 0.000 2.218 280 K HA -0.125 4.194 4.320 -0.000 0.000 0.205 280 K C 1.867 178.511 176.600 0.073 0.000 1.046 280 K CA 1.560 57.895 56.287 0.081 0.000 0.933 280 K CB -0.865 31.681 32.500 0.076 0.000 0.728 280 K HN 0.531 nan 8.250 nan 0.000 0.454 281 G N 1.310 110.146 108.800 0.059 0.000 2.462 281 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 281 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 281 G C 1.419 176.373 174.900 0.089 0.000 1.121 281 G CA 0.540 45.675 45.100 0.059 0.000 0.758 281 G HN 0.227 nan 8.290 nan 0.000 0.559 282 L N -0.325 120.953 121.223 0.090 0.000 2.083 282 L HA -0.005 4.334 4.340 -0.000 0.000 0.209 282 L C 2.859 179.812 176.870 0.138 0.000 1.083 282 L CA 0.556 55.472 54.840 0.127 0.000 0.752 282 L CB -0.397 41.725 42.059 0.104 0.000 0.899 282 L HN 0.226 nan 8.230 nan 0.000 0.433 283 L N -0.559 120.730 121.223 0.111 0.000 2.056 283 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 283 L C 2.501 179.414 176.870 0.071 0.000 1.078 283 L CA 1.037 55.937 54.840 0.099 0.000 0.749 283 L CB -0.394 41.725 42.059 0.100 0.000 0.901 283 L HN 0.248 nan 8.230 nan 0.000 0.433 284 L N -1.013 120.255 121.223 0.075 0.000 2.093 284 L HA -0.226 4.113 4.340 -0.000 0.000 0.208 284 L C 2.687 179.594 176.870 0.062 0.000 1.085 284 L CA 1.114 55.987 54.840 0.056 0.000 0.755 284 L CB -0.779 41.314 42.059 0.057 0.000 0.904 284 L HN 0.327 nan 8.230 nan 0.000 0.435 285 H N 0.168 119.236 119.070 -0.003 0.000 2.387 285 H HA -0.136 4.420 4.556 -0.001 0.000 0.299 285 H C 2.127 177.431 175.328 -0.041 0.000 1.090 285 H CA 2.058 58.097 56.048 -0.015 0.000 1.332 285 H CB -0.090 29.670 29.762 -0.003 0.000 1.386 285 H HN 0.085 nan 8.280 nan 0.000 0.516 286 T N 0.851 115.317 114.554 -0.146 0.000 2.821 286 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 286 T C 2.249 176.773 174.700 -0.294 0.000 1.046 286 T CA 1.194 63.136 62.100 -0.263 0.000 1.139 286 T CB -0.236 68.571 68.868 -0.100 0.000 0.871 286 T HN 0.243 nan 8.240 nan 0.000 0.454 287 L N 0.951 122.073 121.223 -0.169 0.000 2.083 287 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 287 L C 2.453 179.226 176.870 -0.162 0.000 1.083 287 L CA 1.141 55.892 54.840 -0.148 0.000 0.752 287 L CB -0.533 41.488 42.059 -0.062 0.000 0.899 287 L HN 0.188 nan 8.230 nan 0.000 0.433 288 D N 0.077 120.384 120.400 -0.154 0.000 2.144 288 D HA -0.144 4.495 4.640 -0.000 0.000 0.199 288 D C 2.386 178.576 176.300 -0.184 0.000 0.984 288 D CA 1.119 55.040 54.000 -0.132 0.000 0.834 288 D CB -0.084 40.670 40.800 -0.078 0.000 0.955 288 D HN 0.306 nan 8.370 nan 0.000 0.465 289 L N 0.300 121.345 121.223 -0.296 0.000 2.131 289 L HA -0.111 4.228 4.340 -0.000 0.000 0.210 289 L C 2.451 179.168 176.870 -0.255 0.000 1.092 289 L CA 0.558 55.224 54.840 -0.288 0.000 0.759 289 L CB -0.262 41.568 42.059 -0.381 0.000 0.903 289 L HN 0.020 nan 8.230 nan 0.000 0.435 290 L N -0.696 120.347 121.223 -0.299 0.000 2.291 290 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 290 L C 1.411 178.190 176.870 -0.151 0.000 1.120 290 L CA 0.456 55.132 54.840 -0.273 0.000 0.799 290 L CB -0.302 41.546 42.059 -0.352 0.000 0.925 290 L HN 0.169 nan 8.230 nan 0.000 0.446 291 K N 0.000 120.327 120.400 -0.122 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 291 K CA 0.000 56.242 56.287 -0.074 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