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 2bga_1_A DATA FIRST_RESID 33 DATA SEQUENCE TVIKNETGTI SISXQLNKNV WVHTELGSXX XXXAVPSNGL VLNTSKGLVL DATA SEQUENCE VDSSWDDKLT KELIEMVEXK KFQKRXVTDV IITHAHADCI GGIKTLKERX DATA SEQUENCE GIKAHSTALT AELAKKNGXX XXXXXXXXXX XXXXYEEPLG DLQTVTNLKF DATA SEQUENCE GNMKVETFYP GKGHTEDNIV VWLXXXPQYX XXNILVGGXL VKSTSAKDLG DATA SEQUENCE NVADAYVNEW STSIENVLKR YRNINAVVPG HGEXXXXXXX XXXXVGDKGL DATA SEQUENCE LLHTLDLLK 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.751 174.700 0.085 0.000 1.109 33 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 33 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 34 V N 4.558 124.543 119.914 0.119 0.000 2.357 34 V HA 0.560 4.680 4.120 -0.000 0.000 0.281 34 V C 0.023 176.204 176.094 0.145 0.000 1.015 34 V CA -0.850 61.543 62.300 0.155 0.000 0.827 34 V CB 0.698 32.578 31.823 0.094 0.000 1.018 34 V HN 0.854 nan 8.190 nan 0.000 0.432 35 I N 3.470 124.150 120.570 0.184 0.000 2.566 35 I HA 0.913 5.083 4.170 -0.000 0.000 0.303 35 I C -0.235 175.927 176.117 0.076 0.000 0.983 35 I CA -0.137 61.221 61.300 0.096 0.000 1.235 35 I CB 1.464 39.490 38.000 0.044 0.000 1.386 35 I HN 0.680 nan 8.210 nan 0.000 0.494 36 K N 1.925 122.352 120.400 0.044 0.000 2.571 36 K HA 0.515 4.835 4.320 -0.000 0.000 0.289 36 K C -1.181 175.431 176.600 0.020 0.000 1.028 36 K CA -1.018 55.294 56.287 0.042 0.000 0.895 36 K CB 0.365 32.899 32.500 0.056 0.000 1.534 36 K HN 0.718 nan 8.250 nan 0.000 0.421 37 N N 0.519 119.231 118.700 0.021 0.000 2.290 37 N HA 0.008 4.747 4.740 -0.000 0.000 0.269 37 N C 0.184 175.701 175.510 0.011 0.000 1.295 37 N CA -0.115 52.942 53.050 0.010 0.000 0.932 37 N CB -0.038 38.457 38.487 0.012 0.000 1.128 37 N HN 0.703 nan 8.380 nan 0.000 0.532 38 E N -1.386 118.818 120.200 0.006 0.000 2.216 38 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 38 E C 1.394 177.999 176.600 0.008 0.000 0.988 38 E CA 1.379 57.782 56.400 0.006 0.000 0.834 38 E CB -0.680 29.021 29.700 0.002 0.000 0.772 38 E HN 0.762 nan 8.360 nan 0.000 0.479 39 T N -1.564 112.995 114.554 0.010 0.000 3.043 39 T HA 0.196 4.546 4.350 -0.000 0.000 0.263 39 T C 1.693 176.402 174.700 0.015 0.000 1.094 39 T CA 0.644 62.750 62.100 0.010 0.000 1.127 39 T CB -0.003 68.870 68.868 0.008 0.000 0.905 39 T HN 0.351 nan 8.240 nan 0.000 0.490 40 G N 1.445 110.258 108.800 0.022 0.000 2.176 40 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.253 40 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.253 40 G C 1.010 175.934 174.900 0.040 0.000 0.979 40 G CA 0.871 45.990 45.100 0.030 0.000 0.641 40 G HN 0.761 nan 8.290 nan 0.000 0.530 41 T N -1.595 112.982 114.554 0.038 0.000 3.100 41 T HA 0.591 4.941 4.350 -0.000 0.000 0.253 41 T C 0.769 175.519 174.700 0.083 0.000 1.118 41 T CA 0.760 62.891 62.100 0.050 0.000 1.058 41 T CB 0.227 69.114 68.868 0.032 0.000 0.953 41 T HN 0.629 nan 8.240 nan 0.000 0.515 42 I N 2.232 122.848 120.570 0.077 0.000 2.529 42 I HA 0.367 4.536 4.170 -0.000 0.000 0.284 42 I C -0.779 175.390 176.117 0.088 0.000 1.088 42 I CA -0.762 60.594 61.300 0.093 0.000 1.062 42 I CB 2.106 40.145 38.000 0.067 0.000 1.218 42 I HN 0.245 nan 8.210 nan 0.000 0.442 43 S N 6.617 122.388 115.700 0.118 0.000 2.570 43 S HA 0.844 5.314 4.470 -0.000 0.000 0.286 43 S C -0.877 173.822 174.600 0.164 0.000 1.099 43 S CA -0.760 57.511 58.200 0.119 0.000 0.913 43 S CB 2.617 65.883 63.200 0.111 0.000 1.085 43 S HN 0.439 nan 8.310 nan 0.000 0.480 44 I N 1.874 122.557 120.570 0.187 0.000 2.499 44 I HA 0.464 4.634 4.170 -0.000 0.000 0.288 44 I C -0.373 176.007 176.117 0.439 0.000 1.048 44 I CA -0.281 61.191 61.300 0.287 0.000 1.062 44 I CB 2.351 40.466 38.000 0.192 0.000 1.238 44 I HN 0.741 nan 8.210 nan 0.000 0.426 48 L N 2.192 123.179 121.223 -0.393 0.000 2.168 48 L HA 0.172 4.511 4.340 -0.000 0.000 0.203 48 L C 0.469 177.188 176.870 -0.252 0.000 1.078 48 L CA 1.278 55.968 54.840 -0.249 0.000 0.780 48 L CB 0.009 41.949 42.059 -0.197 0.000 0.939 48 L HN 0.742 nan 8.230 nan 0.000 0.451 49 N N -2.856 115.653 118.700 -0.319 0.000 3.277 49 N HA 0.110 4.850 4.740 -0.000 0.000 0.278 49 N C 0.143 175.524 175.510 -0.215 0.000 1.544 49 N CA -0.769 52.152 53.050 -0.216 0.000 0.869 49 N CB 0.562 38.973 38.487 -0.127 0.000 1.584 49 N HN -0.202 nan 8.380 nan 0.000 0.564 50 K N -0.329 120.036 120.400 -0.058 0.000 2.049 50 K HA -0.241 4.079 4.320 -0.000 0.000 0.219 50 K C 0.391 177.039 176.600 0.081 0.000 1.056 50 K CA 2.037 58.338 56.287 0.025 0.000 0.946 50 K CB -0.622 31.936 32.500 0.096 0.000 0.723 50 K HN 0.484 nan 8.250 nan 0.000 0.453 51 N N 0.253 118.980 118.700 0.045 0.000 2.205 51 N HA 0.089 4.829 4.740 -0.000 0.000 0.201 51 N C -0.760 174.749 175.510 -0.001 0.000 1.128 51 N CA 0.140 53.234 53.050 0.075 0.000 0.867 51 N CB 1.048 39.585 38.487 0.083 0.000 0.996 51 N HN -0.029 nan 8.380 nan 0.000 0.503 52 V N 1.653 121.457 119.914 -0.183 0.000 2.357 52 V HA 0.379 4.498 4.120 -0.000 0.000 0.284 52 V C -0.835 175.213 176.094 -0.077 0.000 1.018 52 V CA -0.696 61.488 62.300 -0.194 0.000 0.841 52 V CB 0.815 32.339 31.823 -0.498 0.000 0.991 52 V HN 0.065 nan 8.190 nan 0.000 0.437 53 W N 2.755 123.989 121.300 -0.110 0.000 2.799 53 W HA 0.763 5.422 4.660 -0.001 0.000 0.349 53 W C -0.657 175.845 176.519 -0.028 0.000 1.100 53 W CA -0.810 56.520 57.345 -0.025 0.000 1.174 53 W CB 1.805 31.307 29.460 0.069 0.000 1.427 53 W HN 0.240 nan 8.180 nan 0.000 0.547 54 V N 1.937 122.000 119.914 0.249 0.000 2.459 54 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 54 V C -0.453 175.750 176.094 0.181 0.000 1.029 54 V CA -0.896 61.469 62.300 0.108 0.000 0.874 54 V CB 0.988 32.829 31.823 0.031 0.000 0.985 54 V HN 0.597 nan 8.190 nan 0.000 0.438 55 H N 1.353 120.486 119.070 0.106 0.000 2.499 55 H HA 0.867 5.423 4.556 -0.001 0.000 0.340 55 H C -0.683 174.697 175.328 0.087 0.000 1.148 55 H CA -0.712 55.394 56.048 0.096 0.000 1.215 55 H CB 1.720 31.518 29.762 0.060 0.000 1.529 55 H HN 0.484 nan 8.280 nan 0.000 0.510 56 T N 2.960 117.666 114.554 0.253 0.000 2.971 56 T HA 0.396 4.746 4.350 -0.000 0.000 0.304 56 T C -0.999 173.851 174.700 0.249 0.000 1.038 56 T CA -0.902 61.322 62.100 0.207 0.000 1.007 56 T CB 1.432 70.391 68.868 0.152 0.000 1.055 56 T HN 0.699 nan 8.240 nan 0.000 0.451 57 E N 1.749 122.135 120.200 0.309 0.000 2.266 57 E HA 0.601 4.951 4.350 -0.000 0.000 0.268 57 E C -0.936 175.910 176.600 0.410 0.000 0.879 57 E CA -0.707 55.890 56.400 0.327 0.000 0.762 57 E CB 1.773 31.694 29.700 0.367 0.000 1.199 57 E HN 0.448 nan 8.360 nan 0.000 0.422 58 L N 2.073 123.421 121.223 0.208 0.000 2.275 58 L HA 0.820 5.159 4.340 -0.000 0.000 0.288 58 L C 0.586 177.298 176.870 -0.262 0.000 1.046 58 L CA -0.296 54.569 54.840 0.043 0.000 0.805 58 L CB 1.070 43.128 42.059 -0.001 0.000 1.193 58 L HN 0.669 nan 8.230 nan 0.000 0.426 59 G N 1.554 109.875 108.800 -0.798 0.000 2.706 59 G HA2 0.570 4.529 3.960 -0.000 0.000 0.307 59 G HA3 0.570 4.529 3.960 -0.000 0.000 0.307 59 G C -1.432 172.642 174.900 -1.377 0.000 1.307 59 G CA -0.306 43.999 45.100 -1.325 0.000 0.790 59 G HN 0.435 nan 8.290 nan 0.000 0.503 67 V N 4.789 124.573 119.914 -0.216 0.000 2.435 67 V HA 0.626 4.746 4.120 -0.000 0.000 0.290 67 V C -2.037 174.121 176.094 0.106 0.000 1.030 67 V CA -1.579 60.673 62.300 -0.081 0.000 0.881 67 V CB 1.974 33.734 31.823 -0.105 0.000 0.983 67 V HN 0.785 nan 8.190 nan 0.000 0.445 68 P HA 0.220 nan 4.420 nan 0.000 0.281 68 P C -0.763 176.860 177.300 0.538 0.000 1.252 68 P CA -0.136 63.150 63.100 0.310 0.000 0.778 68 P CB 1.510 33.330 31.700 0.200 0.000 0.895 69 S N 3.149 119.193 115.700 0.573 0.000 2.561 69 S HA 0.429 4.899 4.470 -0.000 0.000 0.303 69 S C -0.454 174.227 174.600 0.134 0.000 1.110 69 S CA -0.758 57.715 58.200 0.456 0.000 1.034 69 S CB 0.237 63.552 63.200 0.191 0.000 1.010 69 S HN 0.318 nan 8.310 nan 0.000 0.482 70 N N 2.225 120.908 118.700 -0.030 0.000 2.485 70 N HA 0.771 5.511 4.740 -0.000 0.000 0.280 70 N C 0.074 175.374 175.510 -0.350 0.000 1.205 70 N CA -0.643 52.312 53.050 -0.158 0.000 0.959 70 N CB 1.462 39.883 38.487 -0.110 0.000 1.206 70 N HN 0.751 nan 8.380 nan 0.000 0.545 71 G N -0.836 107.556 108.800 -0.679 0.000 2.608 71 G HA2 0.550 4.510 3.960 -0.000 0.000 0.291 71 G HA3 0.550 4.510 3.960 -0.000 0.000 0.291 71 G C -1.466 173.099 174.900 -0.559 0.000 1.425 71 G CA -0.629 44.056 45.100 -0.691 0.000 0.787 71 G HN 0.317 nan 8.290 nan 0.000 0.484 72 L N -0.460 120.656 121.223 -0.177 0.000 2.332 72 L HA 0.766 5.106 4.340 -0.000 0.000 0.269 72 L C -0.532 176.418 176.870 0.134 0.000 1.016 72 L CA -1.205 53.625 54.840 -0.017 0.000 0.809 72 L CB 2.177 44.218 42.059 -0.030 0.000 1.280 72 L HN 0.248 nan 8.230 nan 0.000 0.447 73 V N 3.184 123.163 119.914 0.108 0.000 2.462 73 V HA 0.346 4.466 4.120 -0.000 0.000 0.288 73 V C -0.328 175.724 176.094 -0.071 0.000 1.020 73 V CA -0.382 61.930 62.300 0.020 0.000 0.857 73 V CB 1.653 33.486 31.823 0.017 0.000 1.013 73 V HN 0.465 nan 8.190 nan 0.000 0.431 74 L N 3.750 124.890 121.223 -0.138 0.000 2.272 74 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 74 L C 0.112 176.837 176.870 -0.242 0.000 1.032 74 L CA -0.390 54.365 54.840 -0.142 0.000 0.810 74 L CB 1.275 43.282 42.059 -0.088 0.000 1.205 74 L HN 0.538 nan 8.230 nan 0.000 0.422 75 N N 2.353 120.902 118.700 -0.251 0.000 2.420 75 N HA 0.252 4.992 4.740 -0.000 0.000 0.249 75 N C -0.386 175.062 175.510 -0.103 0.000 1.033 75 N CA -0.197 52.664 53.050 -0.316 0.000 0.944 75 N CB 0.961 39.231 38.487 -0.361 0.000 1.113 75 N HN 0.709 nan 8.380 nan 0.000 0.502 76 T N -0.309 114.197 114.554 -0.081 0.000 2.940 76 T HA 0.339 4.689 4.350 -0.000 0.000 0.288 76 T C 1.287 175.998 174.700 0.018 0.000 1.045 76 T CA -0.261 61.844 62.100 0.008 0.000 1.018 76 T CB 0.890 69.791 68.868 0.055 0.000 1.151 76 T HN 0.348 nan 8.240 nan 0.000 0.529 77 S N 0.320 116.047 115.700 0.044 0.000 2.423 77 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 77 S C 0.979 175.602 174.600 0.038 0.000 1.014 77 S CA 0.433 58.658 58.200 0.042 0.000 0.965 77 S CB -0.572 62.654 63.200 0.043 0.000 0.785 77 S HN 0.763 nan 8.310 nan 0.000 0.495 78 K N 1.901 122.331 120.400 0.049 0.000 3.109 78 K HA 0.506 4.826 4.320 -0.000 0.000 0.214 78 K C 0.393 177.010 176.600 0.030 0.000 1.196 78 K CA 0.073 56.390 56.287 0.049 0.000 1.115 78 K CB 0.389 32.934 32.500 0.076 0.000 1.103 78 K HN 0.501 nan 8.250 nan 0.000 0.467 79 G N 0.738 109.536 108.800 -0.003 0.000 2.498 79 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.651 79 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.651 79 G C -1.223 173.612 174.900 -0.108 0.000 1.284 79 G CA -1.136 43.937 45.100 -0.045 0.000 0.950 79 G HN 0.126 nan 8.290 nan 0.000 0.511 80 L N -0.362 120.770 121.223 -0.151 0.000 2.309 80 L HA 0.707 5.046 4.340 -0.000 0.000 0.282 80 L C 0.120 176.835 176.870 -0.260 0.000 1.036 80 L CA -1.176 53.526 54.840 -0.229 0.000 0.806 80 L CB 1.828 43.743 42.059 -0.239 0.000 1.220 80 L HN 0.466 nan 8.230 nan 0.000 0.429 81 V N 4.174 123.908 119.914 -0.301 0.000 2.444 81 V HA 0.405 4.525 4.120 -0.000 0.000 0.294 81 V C -0.281 175.684 176.094 -0.215 0.000 1.022 81 V CA -0.513 61.568 62.300 -0.366 0.000 0.850 81 V CB 1.979 33.400 31.823 -0.671 0.000 0.992 81 V HN 0.399 nan 8.190 nan 0.000 0.426 82 L N 4.930 126.063 121.223 -0.150 0.000 2.344 82 L HA 0.638 4.978 4.340 -0.000 0.000 0.272 82 L C -0.136 176.731 176.870 -0.004 0.000 1.035 82 L CA -0.237 54.574 54.840 -0.049 0.000 0.807 82 L CB 2.063 44.094 42.059 -0.046 0.000 1.237 82 L HN 0.418 nan 8.230 nan 0.000 0.442 83 V N 2.502 122.448 119.914 0.052 0.000 2.334 83 V HA 0.484 4.603 4.120 -0.000 0.000 0.281 83 V C -1.089 175.046 176.094 0.068 0.000 1.016 83 V CA -0.739 61.584 62.300 0.038 0.000 0.832 83 V CB 0.911 32.740 31.823 0.011 0.000 0.999 83 V HN 0.817 nan 8.190 nan 0.000 0.439 84 D N 2.505 122.928 120.400 0.038 0.000 10.657 84 D HA -0.136 4.503 4.640 -0.000 0.000 0.325 84 D C 0.451 176.800 176.300 0.081 0.000 3.084 84 D CA 1.062 55.072 54.000 0.016 0.000 2.723 84 D CB -0.069 40.711 40.800 -0.034 0.000 1.185 84 D HN 0.787 nan 8.370 nan 0.000 0.923 85 S N 0.552 116.238 115.700 -0.023 0.000 3.164 85 S HA 0.738 5.208 4.470 -0.000 0.000 0.198 85 S C 0.566 175.150 174.600 -0.026 0.000 1.108 85 S CA 0.504 58.672 58.200 -0.052 0.000 1.501 85 S CB 1.427 64.570 63.200 -0.095 0.000 0.788 85 S HN 0.622 nan 8.310 nan 0.000 0.552 86 S N -1.849 113.810 115.700 -0.068 0.000 2.794 86 S HA 0.451 4.920 4.470 -0.000 0.000 0.299 86 S C -0.098 174.459 174.600 -0.071 0.000 1.179 86 S CA -0.670 57.498 58.200 -0.053 0.000 0.838 86 S CB -0.040 63.207 63.200 0.078 0.000 1.206 86 S HN 0.657 nan 8.310 nan 0.000 0.523 87 W N 1.955 123.276 121.300 0.036 0.000 2.325 87 W HA -0.017 4.643 4.660 0.000 0.000 0.299 87 W C 0.767 177.301 176.519 0.024 0.000 1.215 87 W CA 1.349 58.715 57.345 0.035 0.000 1.244 87 W CB -0.329 29.162 29.460 0.051 0.000 1.140 87 W HN 0.747 nan 8.180 nan 0.000 0.523 88 D N -3.749 116.792 120.400 0.236 0.000 2.744 88 D HA 0.080 4.720 4.640 -0.000 0.000 0.304 88 D C 0.357 176.706 176.300 0.082 0.000 1.179 88 D CA -0.615 53.473 54.000 0.146 0.000 1.024 88 D CB 0.214 41.102 40.800 0.146 0.000 1.453 88 D HN -0.318 nan 8.370 nan 0.000 0.529 89 D N -0.697 119.741 120.400 0.063 0.000 2.224 89 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 89 D C 1.487 177.805 176.300 0.029 0.000 0.965 89 D CA 0.829 54.849 54.000 0.034 0.000 0.852 89 D CB 0.242 41.060 40.800 0.031 0.000 0.947 89 D HN 0.410 nan 8.370 nan 0.000 0.494 90 K N 0.722 121.146 120.400 0.041 0.000 2.002 90 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 90 K C 2.276 178.896 176.600 0.033 0.000 1.048 90 K CA 0.792 57.099 56.287 0.032 0.000 0.930 90 K CB -0.074 32.448 32.500 0.035 0.000 0.714 90 K HN 0.044 nan 8.250 nan 0.000 0.438 91 L N 0.264 121.522 121.223 0.058 0.000 2.093 91 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 91 L C 2.407 179.295 176.870 0.031 0.000 1.085 91 L CA 1.249 56.129 54.840 0.067 0.000 0.755 91 L CB -0.458 41.685 42.059 0.139 0.000 0.904 91 L HN 0.280 nan 8.230 nan 0.000 0.435 92 T N -0.523 114.043 114.554 0.020 0.000 2.737 92 T HA -0.231 4.119 4.350 -0.000 0.000 0.265 92 T C 1.898 176.573 174.700 -0.041 0.000 1.038 92 T CA 1.489 63.572 62.100 -0.027 0.000 1.144 92 T CB -0.078 68.771 68.868 -0.031 0.000 0.866 92 T HN 0.234 nan 8.240 nan 0.000 0.434 93 K N 1.077 121.464 120.400 -0.022 0.000 2.009 93 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 93 K C 2.368 178.949 176.600 -0.031 0.000 1.049 93 K CA 1.835 58.106 56.287 -0.026 0.000 0.929 93 K CB -0.169 32.324 32.500 -0.013 0.000 0.714 93 K HN 0.375 nan 8.250 nan 0.000 0.440 94 E N 0.324 120.512 120.200 -0.019 0.000 2.070 94 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 94 E C 2.101 178.679 176.600 -0.037 0.000 1.004 94 E CA 1.390 57.778 56.400 -0.020 0.000 0.805 94 E CB -0.140 29.558 29.700 -0.003 0.000 0.744 94 E HN 0.306 nan 8.360 nan 0.000 0.451 95 L N 1.054 122.246 121.223 -0.051 0.000 2.012 95 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 95 L C 2.137 178.942 176.870 -0.108 0.000 1.073 95 L CA 1.716 56.498 54.840 -0.096 0.000 0.748 95 L CB -0.440 41.516 42.059 -0.172 0.000 0.891 95 L HN 0.235 nan 8.230 nan 0.000 0.431 96 I N -0.632 119.878 120.570 -0.100 0.000 2.179 96 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 96 I C 2.550 178.632 176.117 -0.059 0.000 1.088 96 I CA 1.166 62.414 61.300 -0.086 0.000 1.357 96 I CB -0.512 37.443 38.000 -0.076 0.000 1.051 96 I HN 0.331 nan 8.210 nan 0.000 0.409 97 E N 0.474 120.645 120.200 -0.049 0.000 2.070 97 E HA -0.300 4.050 4.350 -0.000 0.000 0.197 97 E C 2.080 178.652 176.600 -0.045 0.000 1.004 97 E CA 1.644 58.020 56.400 -0.040 0.000 0.805 97 E CB -0.367 29.313 29.700 -0.033 0.000 0.744 97 E HN 0.482 nan 8.360 nan 0.000 0.451 98 M N 0.384 119.953 119.600 -0.052 0.000 2.084 98 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 98 M C 2.343 178.598 176.300 -0.076 0.000 1.072 98 M CA 1.629 56.890 55.300 -0.065 0.000 1.107 98 M CB -0.221 32.343 32.600 -0.059 0.000 1.299 98 M HN -0.048 nan 8.290 nan 0.000 0.413 99 V N 0.789 120.674 119.914 -0.048 0.000 2.324 99 V HA -0.257 3.862 4.120 -0.000 0.000 0.250 99 V C 1.193 177.356 176.094 0.114 0.000 1.060 99 V CA 1.629 63.953 62.300 0.040 0.000 1.042 99 V CB -0.940 30.891 31.823 0.013 0.000 0.650 99 V HN 0.546 nan 8.190 nan 0.000 0.450 103 K N 0.234 120.500 120.400 -0.224 0.000 2.025 103 K HA 0.016 4.336 4.320 -0.000 0.000 0.207 103 K C 1.099 177.372 176.600 -0.544 0.000 1.049 103 K CA 1.895 57.907 56.287 -0.458 0.000 0.933 103 K CB -0.075 31.973 32.500 -0.754 0.000 0.714 103 K HN 0.143 nan 8.250 nan 0.000 0.438 104 F N 1.194 121.061 119.950 -0.139 0.000 2.754 104 F HA 0.181 4.709 4.527 0.001 0.000 0.297 104 F C 0.142 175.902 175.800 -0.067 0.000 1.122 104 F CA -0.046 57.889 58.000 -0.107 0.000 1.400 104 F CB 0.355 39.275 39.000 -0.133 0.000 1.117 104 F HN 0.017 nan 8.300 nan 0.000 0.587 105 Q N 1.064 120.900 119.800 0.060 0.000 2.463 105 Q HA -0.216 4.124 4.340 -0.000 0.000 0.299 105 Q C -0.648 175.381 176.000 0.049 0.000 1.353 105 Q CA 0.869 56.691 55.803 0.032 0.000 0.828 105 Q CB -1.851 26.896 28.738 0.016 0.000 1.157 105 Q HN 0.503 nan 8.270 nan 0.000 0.436 106 K N -0.233 120.202 120.400 0.058 0.000 2.536 106 K HA 0.619 4.939 4.320 -0.000 0.000 0.269 106 K C 0.086 176.688 176.600 0.003 0.000 0.965 106 K CA -1.041 55.264 56.287 0.029 0.000 0.860 106 K CB 1.957 34.472 32.500 0.025 0.000 1.423 106 K HN 0.223 nan 8.250 nan 0.000 0.438 110 T N -0.440 114.045 114.554 -0.115 0.000 3.039 110 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 110 T C 0.261 174.906 174.700 -0.092 0.000 1.052 110 T CA 1.011 63.061 62.100 -0.084 0.000 1.125 110 T CB 0.351 69.185 68.868 -0.056 0.000 0.908 110 T HN 0.611 nan 8.240 nan 0.000 0.473 111 D N -0.529 119.774 120.400 -0.162 0.000 2.581 111 D HA 0.694 5.334 4.640 -0.000 0.000 0.232 111 D C -1.669 174.566 176.300 -0.108 0.000 1.143 111 D CA -0.610 53.329 54.000 -0.101 0.000 0.881 111 D CB 2.837 43.623 40.800 -0.023 0.000 1.500 111 D HN 0.084 nan 8.370 nan 0.000 0.458 112 V N 1.274 121.183 119.914 -0.007 0.000 2.808 112 V HA 0.430 4.550 4.120 -0.000 0.000 0.308 112 V C -0.843 175.309 176.094 0.097 0.000 1.099 112 V CA -0.703 61.596 62.300 -0.002 0.000 0.920 112 V CB 1.972 33.769 31.823 -0.043 0.000 1.014 112 V HN 0.480 nan 8.190 nan 0.000 0.425 113 I N 5.126 125.745 120.570 0.082 0.000 2.330 113 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 113 I C -0.652 175.494 176.117 0.048 0.000 1.001 113 I CA -0.556 60.810 61.300 0.109 0.000 1.193 113 I CB 1.414 39.476 38.000 0.103 0.000 1.345 113 I HN 0.330 nan 8.210 nan 0.000 0.461 114 I N 6.295 126.884 120.570 0.033 0.000 2.322 114 I HA 0.041 4.211 4.170 -0.000 0.000 0.292 114 I C 1.698 177.817 176.117 0.004 0.000 1.060 114 I CA 0.109 61.396 61.300 -0.022 0.000 1.309 114 I CB 0.940 38.908 38.000 -0.053 0.000 1.415 114 I HN 0.658 nan 8.210 nan 0.000 0.492 115 T N 3.153 117.715 114.554 0.013 0.000 3.023 115 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 115 T C 0.606 175.397 174.700 0.151 0.000 1.093 115 T CA 0.911 63.062 62.100 0.085 0.000 1.129 115 T CB -0.077 68.859 68.868 0.114 0.000 0.899 115 T HN 0.730 nan 8.240 nan 0.000 0.491 116 H N -1.888 117.146 119.070 -0.060 0.000 2.950 116 H HA 0.540 5.096 4.556 -0.000 0.000 0.307 116 H C -1.170 174.108 175.328 -0.084 0.000 1.403 116 H CA -0.555 55.439 56.048 -0.090 0.000 1.145 116 H CB 1.128 30.812 29.762 -0.130 0.000 1.844 116 H HN 0.059 nan 8.280 nan 0.000 0.515 117 A N 1.918 124.703 122.820 -0.057 0.000 3.019 117 A HA 0.197 4.517 4.320 -0.000 0.000 0.262 117 A C -0.388 177.277 177.584 0.135 0.000 1.509 117 A CA -0.151 51.879 52.037 -0.012 0.000 1.159 117 A CB -1.441 17.618 19.000 0.100 0.000 1.042 117 A HN 0.611 nan 8.150 nan 0.000 0.641 118 H N -1.237 117.706 119.070 -0.212 0.000 2.569 118 H HA 0.442 4.998 4.556 -0.000 0.000 0.357 118 H C 1.428 176.632 175.328 -0.207 0.000 1.153 118 H CA -0.551 55.471 56.048 -0.043 0.000 1.193 118 H CB 1.980 31.807 29.762 0.109 0.000 1.602 118 H HN 0.356 nan 8.280 nan 0.000 0.523 119 A N 1.823 124.706 122.820 0.106 0.000 1.971 119 A HA -0.267 4.053 4.320 -0.000 0.000 0.222 119 A C 1.798 179.268 177.584 -0.191 0.000 1.182 119 A CA 2.197 54.235 52.037 0.003 0.000 0.649 119 A CB -0.488 18.690 19.000 0.296 0.000 0.818 119 A HN 0.908 nan 8.150 nan 0.000 0.458 120 D N -1.375 118.795 120.400 -0.382 0.000 2.378 120 D HA -0.042 4.597 4.640 -0.000 0.000 0.227 120 D C 1.393 177.364 176.300 -0.548 0.000 1.012 120 D CA 1.178 54.648 54.000 -0.884 0.000 0.905 120 D CB -0.549 39.369 40.800 -1.470 0.000 0.895 120 D HN 0.456 nan 8.370 nan 0.000 0.532 121 C N -0.470 118.574 119.300 -0.426 0.000 2.683 121 C HA 0.369 4.829 4.460 -0.000 0.000 0.491 121 C C 2.072 176.884 174.990 -0.297 0.000 1.342 121 C CA -0.437 58.371 59.018 -0.349 0.000 2.476 121 C CB 0.027 27.490 27.740 -0.461 0.000 3.150 121 C HN 0.291 nan 8.230 nan 0.000 0.551 122 I N 1.502 121.843 120.570 -0.381 0.000 3.976 122 I HA 0.214 4.384 4.170 -0.000 0.000 0.337 122 I C 1.946 177.746 176.117 -0.528 0.000 1.359 122 I CA 0.508 61.567 61.300 -0.402 0.000 1.098 122 I CB -0.091 37.648 38.000 -0.434 0.000 1.027 122 I HN 0.360 nan 8.210 nan 0.000 0.394 123 G N 0.533 109.066 108.800 -0.444 0.000 2.462 123 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 123 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 123 G C 1.313 176.135 174.900 -0.129 0.000 1.121 123 G CA 0.695 45.614 45.100 -0.302 0.000 0.758 123 G HN 0.517 nan 8.290 nan 0.000 0.559 124 G N 0.017 108.745 108.800 -0.120 0.000 3.609 124 G HA2 0.292 4.252 3.960 -0.000 0.000 0.280 124 G HA3 0.292 4.252 3.960 -0.000 0.000 0.280 124 G C 1.131 175.991 174.900 -0.067 0.000 1.155 124 G CA -0.068 44.996 45.100 -0.060 0.000 0.876 124 G HN 0.273 nan 8.290 nan 0.000 0.535 125 I N 0.559 121.075 120.570 -0.091 0.000 2.163 125 I HA -0.106 4.063 4.170 -0.000 0.000 0.243 125 I C 2.478 178.578 176.117 -0.028 0.000 1.085 125 I CA 1.625 62.884 61.300 -0.068 0.000 1.347 125 I CB 0.062 38.021 38.000 -0.069 0.000 1.044 125 I HN 0.171 nan 8.210 nan 0.000 0.408 126 K N -0.531 119.870 120.400 0.001 0.000 2.152 126 K HA -0.197 4.122 4.320 -0.000 0.000 0.206 126 K C 1.931 178.528 176.600 -0.006 0.000 1.048 126 K CA 1.973 58.266 56.287 0.009 0.000 0.933 126 K CB -0.212 32.306 32.500 0.029 0.000 0.721 126 K HN 0.420 nan 8.250 nan 0.000 0.447 127 T N 1.846 116.392 114.554 -0.013 0.000 2.737 127 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 127 T C 1.784 176.465 174.700 -0.032 0.000 1.038 127 T CA 1.218 63.306 62.100 -0.020 0.000 1.144 127 T CB -0.109 68.745 68.868 -0.023 0.000 0.866 127 T HN 0.182 nan 8.240 nan 0.000 0.434 128 L N 0.490 121.687 121.223 -0.044 0.000 2.127 128 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 128 L C 2.335 179.176 176.870 -0.049 0.000 1.089 128 L CA 1.439 56.246 54.840 -0.054 0.000 0.757 128 L CB -0.566 41.452 42.059 -0.068 0.000 0.899 128 L HN 0.241 nan 8.230 nan 0.000 0.434 129 K N 0.093 120.470 120.400 -0.039 0.000 2.400 129 K HA -0.060 4.260 4.320 -0.000 0.000 0.194 129 K C 1.591 178.177 176.600 -0.024 0.000 1.033 129 K CA 0.617 56.884 56.287 -0.033 0.000 1.021 129 K CB 0.163 32.647 32.500 -0.026 0.000 0.808 129 K HN 0.494 nan 8.250 nan 0.000 0.505 130 E N 0.600 120.787 120.200 -0.021 0.000 2.472 130 E HA 0.062 4.411 4.350 -0.000 0.000 0.196 130 E C 0.450 177.039 176.600 -0.019 0.000 1.033 130 E CA -0.086 56.304 56.400 -0.016 0.000 0.886 130 E CB 0.357 30.050 29.700 -0.011 0.000 0.944 130 E HN 0.082 nan 8.360 nan 0.000 0.492 134 I N 1.420 121.958 120.570 -0.054 0.000 2.395 134 I HA 0.267 4.436 4.170 -0.000 0.000 0.289 134 I C 0.141 176.200 176.117 -0.097 0.000 1.023 134 I CA -0.450 60.807 61.300 -0.072 0.000 1.350 134 I CB 1.417 39.372 38.000 -0.075 0.000 1.409 134 I HN -0.125 nan 8.210 nan 0.000 0.507 135 K N 5.619 125.944 120.400 -0.124 0.000 2.310 135 K HA 0.408 4.728 4.320 -0.000 0.000 0.290 135 K C -0.097 176.301 176.600 -0.337 0.000 1.077 135 K CA -0.262 55.887 56.287 -0.231 0.000 0.922 135 K CB 0.948 33.301 32.500 -0.244 0.000 1.057 135 K HN 0.703 nan 8.250 nan 0.000 0.479 136 A N 5.282 127.936 122.820 -0.277 0.000 2.621 136 A HA 0.159 4.479 4.320 -0.000 0.000 0.329 136 A C -0.466 177.001 177.584 -0.196 0.000 1.458 136 A CA -0.740 51.179 52.037 -0.197 0.000 1.052 136 A CB -0.115 18.819 19.000 -0.110 0.000 1.142 136 A HN 0.665 nan 8.150 nan 0.000 0.523 137 H N 1.377 120.453 119.070 0.011 0.000 2.690 137 H HA 0.481 5.036 4.556 -0.000 0.000 0.365 137 H C 0.581 175.915 175.328 0.010 0.000 1.142 137 H CA 1.141 57.205 56.048 0.026 0.000 1.417 137 H CB 1.188 30.988 29.762 0.063 0.000 1.446 137 H HN 0.825 nan 8.280 nan 0.000 0.599 138 S N 0.047 115.825 115.700 0.131 0.000 2.627 138 S HA 0.184 4.654 4.470 -0.000 0.000 0.268 138 S C -0.285 174.334 174.600 0.031 0.000 1.130 138 S CA -0.712 57.523 58.200 0.058 0.000 0.819 138 S CB 0.867 64.076 63.200 0.014 0.000 1.100 138 S HN 0.764 nan 8.310 nan 0.000 0.465 139 T N -0.570 113.975 114.554 -0.014 0.000 2.828 139 T HA 0.650 5.000 4.350 -0.000 0.000 0.290 139 T C 1.734 176.396 174.700 -0.063 0.000 1.019 139 T CA -0.164 61.899 62.100 -0.061 0.000 1.031 139 T CB 0.518 69.289 68.868 -0.162 0.000 1.001 139 T HN 1.609 nan 8.240 nan 0.000 0.531 140 A N 0.884 123.659 122.820 -0.074 0.000 1.940 140 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 140 A C 2.156 179.697 177.584 -0.072 0.000 1.176 140 A CA 1.574 53.575 52.037 -0.059 0.000 0.631 140 A CB -1.026 17.939 19.000 -0.057 0.000 0.814 140 A HN 0.833 nan 8.150 nan 0.000 0.446 141 L N -0.217 120.933 121.223 -0.122 0.000 2.017 141 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 141 L C 2.493 179.313 176.870 -0.083 0.000 1.073 141 L CA 2.822 57.587 54.840 -0.125 0.000 0.745 141 L CB -1.096 40.832 42.059 -0.218 0.000 0.894 141 L HN 0.376 nan 8.230 nan 0.000 0.432 142 T N -0.043 114.461 114.554 -0.084 0.000 2.720 142 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 142 T C 1.908 176.600 174.700 -0.013 0.000 1.037 142 T CA 1.438 63.514 62.100 -0.040 0.000 1.144 142 T CB -0.605 68.243 68.868 -0.032 0.000 0.864 142 T HN 0.546 nan 8.240 nan 0.000 0.444 143 A N 2.117 124.926 122.820 -0.018 0.000 1.883 143 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 143 A C 2.228 179.817 177.584 0.008 0.000 1.186 143 A CA 2.035 54.071 52.037 -0.002 0.000 0.624 143 A CB -0.670 18.325 19.000 -0.008 0.000 0.822 143 A HN 0.787 nan 8.150 nan 0.000 0.444 144 E N -0.054 120.143 120.200 -0.005 0.000 2.204 144 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 144 E C 1.685 178.295 176.600 0.017 0.000 0.989 144 E CA 1.152 57.553 56.400 0.002 0.000 0.824 144 E CB -0.396 29.297 29.700 -0.011 0.000 0.756 144 E HN 0.586 nan 8.360 nan 0.000 0.477 145 L N 0.358 121.594 121.223 0.022 0.000 2.341 145 L HA 0.139 4.479 4.340 -0.000 0.000 0.214 145 L C 2.564 179.488 176.870 0.091 0.000 1.115 145 L CA 0.506 55.374 54.840 0.046 0.000 0.820 145 L CB -0.203 41.879 42.059 0.040 0.000 0.944 145 L HN 0.262 nan 8.230 nan 0.000 0.452 146 A N 0.458 123.338 122.820 0.101 0.000 1.897 146 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 146 A C 2.388 180.063 177.584 0.152 0.000 1.181 146 A CA 1.485 53.637 52.037 0.192 0.000 0.620 146 A CB -0.280 18.801 19.000 0.135 0.000 0.821 146 A HN 0.273 nan 8.150 nan 0.000 0.443 147 K N 0.110 120.557 120.400 0.079 0.000 2.097 147 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 147 K C 2.127 178.735 176.600 0.015 0.000 1.049 147 K CA 1.727 58.040 56.287 0.043 0.000 0.933 147 K CB -0.172 32.343 32.500 0.026 0.000 0.717 147 K HN 0.427 nan 8.250 nan 0.000 0.442 148 K N 0.370 120.783 120.400 0.020 0.000 2.097 148 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 148 K C 1.001 177.586 176.600 -0.025 0.000 1.049 148 K CA 1.465 57.755 56.287 0.005 0.000 0.933 148 K CB 0.035 32.547 32.500 0.021 0.000 0.717 148 K HN 0.182 nan 8.250 nan 0.000 0.442 149 N N 0.510 119.189 118.700 -0.035 0.000 2.383 149 N HA 0.059 4.799 4.740 -0.000 0.000 0.192 149 N C 0.380 175.669 175.510 -0.368 0.000 1.141 149 N CA 0.892 53.850 53.050 -0.154 0.000 0.851 149 N CB 0.710 39.144 38.487 -0.090 0.000 0.976 149 N HN 0.422 nan 8.380 nan 0.000 0.465 168 E N 1.500 121.810 120.200 0.183 0.000 2.384 168 E HA 0.106 4.456 4.350 -0.000 0.000 0.266 168 E C -0.681 175.961 176.600 0.071 0.000 1.012 168 E CA -0.216 56.237 56.400 0.088 0.000 0.901 168 E CB 0.571 30.304 29.700 0.055 0.000 0.967 168 E HN 0.378 nan 8.360 nan 0.000 0.435 169 E N 4.737 124.964 120.200 0.045 0.000 2.417 169 E HA 0.008 4.358 4.350 -0.000 0.000 0.261 169 E C -1.859 174.743 176.600 0.003 0.000 1.000 169 E CA -1.225 55.192 56.400 0.028 0.000 0.919 169 E CB 0.436 30.146 29.700 0.018 0.000 0.955 169 E HN 0.327 nan 8.360 nan 0.000 0.455 170 P HA 0.001 nan 4.420 nan 0.000 0.286 170 P C 0.762 178.046 177.300 -0.026 0.000 1.293 170 P CA -0.223 62.860 63.100 -0.028 0.000 0.770 170 P CB 0.804 32.487 31.700 -0.028 0.000 1.206 171 L N -1.344 119.855 121.223 -0.040 0.000 2.201 171 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 171 L C 1.663 178.535 176.870 0.004 0.000 1.105 171 L CA 1.394 56.218 54.840 -0.027 0.000 0.775 171 L CB -1.320 40.706 42.059 -0.054 0.000 0.913 171 L HN 0.727 nan 8.230 nan 0.000 0.440 172 G N 0.860 109.667 108.800 0.011 0.000 2.305 172 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.287 172 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.287 172 G C 0.432 175.345 174.900 0.021 0.000 1.036 172 G CA 0.690 45.794 45.100 0.007 0.000 0.887 172 G HN 0.623 nan 8.290 nan 0.000 0.505 173 D N -0.959 119.475 120.400 0.057 0.000 2.388 173 D HA 0.044 4.684 4.640 -0.000 0.000 0.208 173 D C 1.448 177.785 176.300 0.062 0.000 1.035 173 D CA -0.205 53.837 54.000 0.071 0.000 0.875 173 D CB -0.155 40.719 40.800 0.123 0.000 0.984 173 D HN 0.495 nan 8.370 nan 0.000 0.508 174 L N 1.687 122.950 121.223 0.066 0.000 2.455 174 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 174 L C 0.784 177.669 176.870 0.026 0.000 1.174 174 L CA 0.022 54.892 54.840 0.051 0.000 0.869 174 L CB 0.425 42.520 42.059 0.060 0.000 1.130 174 L HN -0.073 nan 8.230 nan 0.000 0.474 175 Q N 1.347 121.171 119.800 0.040 0.000 2.169 175 Q HA 0.248 4.588 4.340 -0.000 0.000 0.234 175 Q C 1.249 177.295 176.000 0.076 0.000 0.980 175 Q CA -0.481 55.344 55.803 0.038 0.000 0.941 175 Q CB 0.802 29.566 28.738 0.043 0.000 1.199 175 Q HN 0.594 nan 8.270 nan 0.000 0.496 176 T N -0.440 114.171 114.554 0.094 0.000 2.721 176 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 176 T C 0.694 175.563 174.700 0.281 0.000 1.038 176 T CA 1.101 63.311 62.100 0.183 0.000 1.145 176 T CB 0.051 69.038 68.868 0.198 0.000 0.858 176 T HN 0.287 nan 8.240 nan 0.000 0.459 177 V N 1.523 121.566 119.914 0.214 0.000 2.482 177 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 177 V C -0.572 175.599 176.094 0.130 0.000 1.026 177 V CA -0.752 61.678 62.300 0.216 0.000 0.856 177 V CB 1.972 33.885 31.823 0.149 0.000 1.001 177 V HN 0.126 nan 8.190 nan 0.000 0.424 178 T N 3.921 118.553 114.554 0.130 0.000 2.879 178 T HA 0.453 4.803 4.350 -0.000 0.000 0.290 178 T C -0.576 174.159 174.700 0.059 0.000 0.993 178 T CA -0.618 61.524 62.100 0.071 0.000 0.975 178 T CB 1.270 70.169 68.868 0.052 0.000 0.981 178 T HN 0.622 nan 8.240 nan 0.000 0.439 179 N N 2.519 121.229 118.700 0.017 0.000 2.446 179 N HA 0.592 5.332 4.740 -0.000 0.000 0.265 179 N C -0.967 174.484 175.510 -0.099 0.000 0.975 179 N CA -0.523 52.522 53.050 -0.008 0.000 0.928 179 N CB 1.049 39.539 38.487 0.004 0.000 1.160 179 N HN 0.426 nan 8.380 nan 0.000 0.495 180 L N 1.188 122.312 121.223 -0.165 0.000 2.331 180 L HA 0.582 4.922 4.340 -0.000 0.000 0.275 180 L C 0.191 176.765 176.870 -0.494 0.000 1.022 180 L CA -0.830 53.764 54.840 -0.410 0.000 0.812 180 L CB 1.494 43.242 42.059 -0.517 0.000 1.257 180 L HN 0.277 nan 8.230 nan 0.000 0.435 181 K N 2.443 122.449 120.400 -0.658 0.000 2.579 181 K HA 0.417 4.736 4.320 -0.000 0.000 0.250 181 K C -1.789 174.477 176.600 -0.557 0.000 0.952 181 K CA -0.426 55.598 56.287 -0.439 0.000 0.857 181 K CB 1.330 33.700 32.500 -0.217 0.000 1.123 181 K HN 0.311 nan 8.250 nan 0.000 0.433 182 F N 2.582 122.528 119.950 -0.007 0.000 2.293 182 F HA 0.273 4.800 4.527 0.000 0.000 0.370 182 F C 1.342 177.142 175.800 -0.001 0.000 1.090 182 F CA 0.123 58.120 58.000 -0.004 0.000 1.133 182 F CB 1.061 40.056 39.000 -0.007 0.000 1.360 182 F HN 0.929 nan 8.300 nan 0.000 0.489 183 G N 3.312 112.179 108.800 0.112 0.000 2.687 183 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.303 183 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.303 183 G C 1.351 176.279 174.900 0.046 0.000 1.209 183 G CA 0.656 45.800 45.100 0.073 0.000 0.968 183 G HN 0.580 nan 8.290 nan 0.000 0.549 184 N N 0.395 119.130 118.700 0.058 0.000 2.402 184 N HA 0.208 4.948 4.740 -0.000 0.000 0.174 184 N C 1.476 177.015 175.510 0.049 0.000 1.027 184 N CA 1.114 54.187 53.050 0.039 0.000 0.891 184 N CB -0.153 38.359 38.487 0.042 0.000 1.016 184 N HN 0.624 nan 8.380 nan 0.000 0.439 185 M N 2.066 121.726 119.600 0.100 0.000 2.269 185 M HA 0.094 4.573 4.480 -0.000 0.000 0.350 185 M C -0.606 175.747 176.300 0.089 0.000 1.429 185 M CA 0.338 55.719 55.300 0.135 0.000 1.063 185 M CB 0.288 33.003 32.600 0.192 0.000 1.841 185 M HN -0.035 nan 8.290 nan 0.000 0.455 186 K N 4.041 124.473 120.400 0.053 0.000 2.206 186 K HA 0.682 5.002 4.320 -0.000 0.000 0.264 186 K C -1.406 175.208 176.600 0.023 0.000 0.967 186 K CA -0.805 55.480 56.287 -0.004 0.000 0.844 186 K CB 1.673 34.152 32.500 -0.034 0.000 1.099 186 K HN 0.506 nan 8.250 nan 0.000 0.441 187 V N 2.027 121.954 119.914 0.021 0.000 2.823 187 V HA 0.376 4.495 4.120 -0.000 0.000 0.312 187 V C -0.772 175.365 176.094 0.072 0.000 1.072 187 V CA -0.813 61.529 62.300 0.070 0.000 0.937 187 V CB 2.041 33.972 31.823 0.180 0.000 1.013 187 V HN 0.812 nan 8.190 nan 0.000 0.430 188 E N 1.699 121.980 120.200 0.136 0.000 2.292 188 E HA 0.631 4.981 4.350 -0.000 0.000 0.272 188 E C -1.079 175.662 176.600 0.235 0.000 0.881 188 E CA -0.504 56.015 56.400 0.197 0.000 0.754 188 E CB 2.250 32.138 29.700 0.312 0.000 1.201 188 E HN 0.845 nan 8.360 nan 0.000 0.425 189 T N 1.145 115.832 114.554 0.223 0.000 2.823 189 T HA 0.625 4.975 4.350 -0.000 0.000 0.279 189 T C -0.859 174.056 174.700 0.358 0.000 0.998 189 T CA -0.697 61.550 62.100 0.245 0.000 0.994 189 T CB 0.832 69.798 68.868 0.164 0.000 0.960 189 T HN 0.316 nan 8.240 nan 0.000 0.448 190 F N 3.470 123.531 119.950 0.186 0.000 2.556 190 F HA 0.589 5.116 4.527 -0.000 0.000 0.314 190 F C -1.826 174.078 175.800 0.173 0.000 1.106 190 F CA -2.287 55.817 58.000 0.173 0.000 0.911 190 F CB 1.877 41.002 39.000 0.207 0.000 1.190 190 F HN 0.764 nan 8.300 nan 0.000 0.448 191 Y N 9.198 129.143 120.300 -0.592 0.000 2.700 191 Y HA 0.449 4.999 4.550 -0.000 0.000 0.333 191 Y C -1.876 173.362 175.900 -1.103 0.000 1.036 191 Y CA -3.076 54.654 58.100 -0.617 0.000 1.287 191 Y CB 0.754 39.035 38.460 -0.298 0.000 1.132 191 Y HN 0.439 nan 8.280 nan 0.000 0.510 192 P HA 0.162 nan 4.420 nan 0.000 0.229 192 P C 0.415 177.161 177.300 -0.925 0.000 1.160 192 P CA 1.605 64.033 63.100 -1.120 0.000 0.777 192 P CB 0.649 32.018 31.700 -0.552 0.000 0.814 193 G N -0.202 107.710 108.800 -1.480 0.000 2.316 193 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.349 193 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.349 193 G C -1.493 172.994 174.900 -0.688 0.000 1.274 193 G CA -0.959 43.438 45.100 -1.172 0.000 1.018 193 G HN 0.099 nan 8.290 nan 0.000 0.486 194 K N 0.206 120.375 120.400 -0.385 0.000 2.270 194 K HA 0.563 4.883 4.320 -0.000 0.000 0.276 194 K C 0.917 177.336 176.600 -0.301 0.000 1.023 194 K CA 0.357 56.432 56.287 -0.353 0.000 0.955 194 K CB 1.442 33.580 32.500 -0.603 0.000 0.975 194 K HN 1.109 nan 8.250 nan 0.000 0.471 195 G N 0.475 109.041 108.800 -0.390 0.000 3.504 195 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.162 195 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.162 195 G C 0.601 174.845 174.900 -1.093 0.000 1.311 195 G CA -0.124 44.539 45.100 -0.728 0.000 1.322 195 G HN 0.730 nan 8.290 nan 0.000 0.738 196 H N 1.412 119.441 119.070 -1.736 0.000 2.422 196 H HA 0.126 4.682 4.556 -0.000 0.000 0.298 196 H C 1.108 176.112 175.328 -0.540 0.000 1.098 196 H CA 2.608 57.839 56.048 -1.361 0.000 1.315 196 H CB -0.107 29.122 29.762 -0.888 0.000 1.382 196 H HN 0.615 nan 8.280 nan 0.000 0.523 197 T N -4.039 110.138 114.554 -0.629 0.000 2.762 197 T HA 0.162 4.511 4.350 -0.000 0.000 0.301 197 T C 0.779 175.359 174.700 -0.201 0.000 1.299 197 T CA -0.429 61.442 62.100 -0.381 0.000 1.005 197 T CB 1.488 70.055 68.868 -0.502 0.000 1.377 197 T HN 0.239 nan 8.240 nan 0.000 0.504 198 E N 0.192 120.339 120.200 -0.088 0.000 2.150 198 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 198 E C 1.083 177.615 176.600 -0.112 0.000 0.985 198 E CA 1.726 57.992 56.400 -0.223 0.000 0.814 198 E CB 0.042 29.664 29.700 -0.130 0.000 0.752 198 E HN 0.735 nan 8.360 nan 0.000 0.466 199 D N -0.152 120.196 120.400 -0.086 0.000 2.379 199 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 199 D C 0.082 176.391 176.300 0.016 0.000 1.065 199 D CA -0.300 53.655 54.000 -0.074 0.000 0.848 199 D CB -0.823 39.920 40.800 -0.096 0.000 0.949 199 D HN 0.229 nan 8.370 nan 0.000 0.509 200 N N 1.613 120.302 118.700 -0.018 0.000 2.293 200 N HA 0.005 4.744 4.740 -0.000 0.000 0.253 200 N C 0.514 176.063 175.510 0.065 0.000 1.248 200 N CA 0.029 53.066 53.050 -0.023 0.000 0.845 200 N CB 0.564 38.938 38.487 -0.189 0.000 1.073 200 N HN 0.335 nan 8.380 nan 0.000 0.464 201 I N -1.895 118.717 120.570 0.069 0.000 3.108 201 I HA 0.721 4.891 4.170 -0.000 0.000 0.312 201 I C -0.420 175.744 176.117 0.078 0.000 1.095 201 I CA -1.414 59.936 61.300 0.083 0.000 1.000 201 I CB 1.925 39.995 38.000 0.115 0.000 1.229 201 I HN 0.433 nan 8.210 nan 0.000 0.454 202 V N 0.983 120.973 119.914 0.127 0.000 3.001 202 V HA 0.784 4.904 4.120 -0.000 0.000 0.314 202 V C -0.575 175.647 176.094 0.212 0.000 1.099 202 V CA -0.712 61.688 62.300 0.166 0.000 0.989 202 V CB 1.583 33.539 31.823 0.222 0.000 1.040 202 V HN 0.639 nan 8.190 nan 0.000 0.434 203 V N 2.606 122.623 119.914 0.172 0.000 2.495 203 V HA 0.487 4.607 4.120 -0.000 0.000 0.298 203 V C -0.790 175.416 176.094 0.187 0.000 1.031 203 V CA -0.348 62.054 62.300 0.171 0.000 0.871 203 V CB 1.826 33.713 31.823 0.107 0.000 0.988 203 V HN 1.064 nan 8.190 nan 0.000 0.432 204 W N 6.505 127.751 121.300 -0.089 0.000 2.538 204 W HA 0.687 5.347 4.660 -0.000 0.000 0.322 204 W C -1.785 174.677 176.519 -0.095 0.000 1.028 204 W CA -0.662 56.539 57.345 -0.240 0.000 1.228 204 W CB 1.522 30.638 29.460 -0.573 0.000 1.356 204 W HN 0.478 nan 8.180 nan 0.000 0.452 210 Q N -0.353 119.236 119.800 -0.351 0.000 2.389 210 Q HA 0.130 4.470 4.340 -0.000 0.000 0.204 210 Q C 0.061 175.679 176.000 -0.636 0.000 0.944 210 Q CA 0.891 56.415 55.803 -0.466 0.000 0.908 210 Q CB 0.059 28.456 28.738 -0.568 0.000 1.002 210 Q HN 0.472 nan 8.270 nan 0.000 0.493 216 I N 1.302 121.554 120.570 -0.530 0.000 2.377 216 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 216 I C -0.428 175.629 176.117 -0.100 0.000 0.987 216 I CA -0.950 60.237 61.300 -0.189 0.000 1.185 216 I CB 1.980 39.889 38.000 -0.151 0.000 1.341 216 I HN -0.043 nan 8.210 nan 0.000 0.455 217 L N 8.170 129.478 121.223 0.141 0.000 2.313 217 L HA 0.508 4.848 4.340 -0.000 0.000 0.283 217 L C -0.794 176.143 176.870 0.113 0.000 1.013 217 L CA -0.369 54.609 54.840 0.231 0.000 0.816 217 L CB 1.693 43.924 42.059 0.287 0.000 1.236 217 L HN 0.292 nan 8.230 nan 0.000 0.419 218 V N 5.857 125.827 119.914 0.092 0.000 2.334 218 V HA 0.384 4.504 4.120 -0.000 0.000 0.267 218 V C 1.167 177.306 176.094 0.075 0.000 1.040 218 V CA 0.215 62.546 62.300 0.052 0.000 0.866 218 V CB 0.622 32.462 31.823 0.028 0.000 1.019 218 V HN 0.971 nan 8.190 nan 0.000 0.468 219 G N 3.004 111.844 108.800 0.066 0.000 2.777 219 G HA2 0.436 4.396 3.960 -0.000 0.000 0.211 219 G HA3 0.436 4.396 3.960 -0.000 0.000 0.211 219 G C 0.848 175.768 174.900 0.033 0.000 1.149 219 G CA 0.526 45.672 45.100 0.077 0.000 0.785 219 G HN 1.316 nan 8.290 nan 0.000 0.536 223 V N 2.691 122.741 119.914 0.227 0.000 2.417 223 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 223 V C -0.117 176.060 176.094 0.138 0.000 1.024 223 V CA -0.818 61.588 62.300 0.177 0.000 0.861 223 V CB 1.570 33.467 31.823 0.124 0.000 0.985 223 V HN -0.006 nan 8.190 nan 0.000 0.436 224 K N 2.220 122.692 120.400 0.120 0.000 2.090 224 K HA 0.545 4.865 4.320 -0.000 0.000 0.249 224 K C 0.465 177.176 176.600 0.186 0.000 0.995 224 K CA -0.334 56.029 56.287 0.126 0.000 0.914 224 K CB 1.565 34.090 32.500 0.043 0.000 1.057 224 K HN 0.805 nan 8.250 nan 0.000 0.462 225 S N -0.985 114.824 115.700 0.181 0.000 2.645 225 S HA 0.036 4.505 4.470 -0.000 0.000 0.266 225 S C 1.400 176.074 174.600 0.123 0.000 1.258 225 S CA -0.097 58.189 58.200 0.144 0.000 0.990 225 S CB 0.992 64.257 63.200 0.109 0.000 0.967 225 S HN 0.580 nan 8.310 nan 0.000 0.556 226 T N 0.850 115.394 114.554 -0.017 0.000 2.665 226 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 226 T C 1.649 176.205 174.700 -0.239 0.000 1.035 226 T CA 2.200 64.171 62.100 -0.215 0.000 1.151 226 T CB -1.042 67.751 68.868 -0.126 0.000 0.862 226 T HN 0.898 nan 8.240 nan 0.000 0.438 227 S N -0.163 115.504 115.700 -0.055 0.000 2.557 227 S HA 0.619 5.089 4.470 -0.000 0.000 0.223 227 S C 0.541 175.182 174.600 0.069 0.000 0.969 227 S CA -0.080 58.115 58.200 -0.008 0.000 0.927 227 S CB 0.249 63.449 63.200 0.001 0.000 0.806 227 S HN 0.555 nan 8.310 nan 0.000 0.489 228 A N 1.767 124.670 122.820 0.138 0.000 2.302 228 A HA 0.511 4.830 4.320 -0.000 0.000 0.295 228 A C 0.714 178.414 177.584 0.193 0.000 1.235 228 A CA -0.650 51.480 52.037 0.155 0.000 0.876 228 A CB 0.297 19.393 19.000 0.160 0.000 1.133 228 A HN 0.442 nan 8.150 nan 0.000 0.533 229 K N 1.407 121.874 120.400 0.111 0.000 2.372 229 K HA 0.101 4.420 4.320 -0.000 0.000 0.200 229 K C -0.415 176.197 176.600 0.019 0.000 1.022 229 K CA -0.025 56.306 56.287 0.074 0.000 1.125 229 K CB 0.484 33.022 32.500 0.063 0.000 0.855 229 K HN 0.715 nan 8.250 nan 0.000 0.524 230 D N 0.428 120.846 120.400 0.030 0.000 2.350 230 D HA 0.190 4.830 4.640 -0.000 0.000 0.245 230 D C 0.634 176.949 176.300 0.025 0.000 1.036 230 D CA -0.440 53.575 54.000 0.025 0.000 0.848 230 D CB 1.857 42.687 40.800 0.050 0.000 1.307 230 D HN -0.098 nan 8.370 nan 0.000 0.469 231 L N 2.256 123.486 121.223 0.011 0.000 2.492 231 L HA 0.204 4.544 4.340 -0.000 0.000 0.223 231 L C 1.585 178.596 176.870 0.235 0.000 1.132 231 L CA 0.583 55.442 54.840 0.032 0.000 0.850 231 L CB -0.646 41.376 42.059 -0.062 0.000 0.966 231 L HN 0.708 nan 8.230 nan 0.000 0.454 232 G N 0.672 109.586 108.800 0.190 0.000 2.584 232 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.229 232 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.229 232 G C -0.098 174.955 174.900 0.255 0.000 1.320 232 G CA -0.224 45.014 45.100 0.231 0.000 0.891 232 G HN 0.276 nan 8.290 nan 0.000 0.573 233 N N 0.781 119.653 118.700 0.288 0.000 2.423 233 N HA 0.197 4.937 4.740 -0.000 0.000 0.275 233 N C 1.386 177.048 175.510 0.253 0.000 1.283 233 N CA 0.817 54.008 53.050 0.234 0.000 0.932 233 N CB 0.746 39.360 38.487 0.212 0.000 1.185 233 N HN 1.505 nan 8.380 nan 0.000 0.483 234 V N 1.644 121.671 119.914 0.189 0.000 3.271 234 V HA 0.396 4.516 4.120 -0.000 0.000 0.327 234 V C 1.576 177.714 176.094 0.073 0.000 1.389 234 V CA 0.364 62.771 62.300 0.178 0.000 1.156 234 V CB -0.285 31.656 31.823 0.197 0.000 1.103 234 V HN 0.510 nan 8.190 nan 0.000 0.453 235 A N 0.229 123.083 122.820 0.056 0.000 2.014 235 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 235 A C 1.731 179.302 177.584 -0.022 0.000 1.163 235 A CA 1.643 53.688 52.037 0.012 0.000 0.652 235 A CB -0.239 18.776 19.000 0.025 0.000 0.808 235 A HN 0.538 nan 8.150 nan 0.000 0.449 236 D N -0.679 119.722 120.400 0.002 0.000 2.407 236 D HA 0.341 4.981 4.640 -0.000 0.000 0.208 236 D C 0.722 176.984 176.300 -0.064 0.000 1.083 236 D CA 0.593 54.589 54.000 -0.007 0.000 0.844 236 D CB 0.313 41.178 40.800 0.109 0.000 0.967 236 D HN 0.390 nan 8.370 nan 0.000 0.506 237 A N 0.235 123.011 122.820 -0.074 0.000 2.304 237 A HA 0.378 4.697 4.320 -0.000 0.000 0.271 237 A C -0.882 176.670 177.584 -0.053 0.000 1.091 237 A CA -0.171 51.848 52.037 -0.031 0.000 0.812 237 A CB 0.310 19.375 19.000 0.109 0.000 1.056 237 A HN 0.047 nan 8.150 nan 0.000 0.489 238 Y N 1.925 122.215 120.300 -0.017 0.000 2.836 238 Y HA 0.281 4.831 4.550 -0.000 0.000 0.359 238 Y C 1.276 177.270 175.900 0.156 0.000 1.060 238 Y CA -0.618 57.505 58.100 0.038 0.000 1.161 238 Y CB 0.436 38.888 38.460 -0.015 0.000 1.225 238 Y HN 0.340 nan 8.280 nan 0.000 0.621 239 V N 0.546 120.633 119.914 0.289 0.000 2.313 239 V HA -0.414 3.706 4.120 -0.000 0.000 0.253 239 V C 2.152 178.398 176.094 0.254 0.000 1.070 239 V CA 2.581 65.082 62.300 0.335 0.000 1.057 239 V CB -0.332 31.601 31.823 0.182 0.000 0.653 239 V HN 0.653 nan 8.190 nan 0.000 0.450 240 N N -0.435 118.374 118.700 0.182 0.000 2.216 240 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 240 N C 1.819 177.419 175.510 0.149 0.000 1.017 240 N CA 1.018 54.149 53.050 0.134 0.000 0.861 240 N CB -0.052 38.493 38.487 0.096 0.000 0.986 240 N HN 0.371 nan 8.380 nan 0.000 0.428 241 E N -0.845 119.467 120.200 0.186 0.000 2.385 241 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 241 E C 1.252 177.954 176.600 0.171 0.000 1.013 241 E CA -0.043 56.435 56.400 0.131 0.000 0.866 241 E CB -0.288 29.458 29.700 0.076 0.000 0.832 241 E HN 0.481 nan 8.360 nan 0.000 0.500 242 W N 2.124 123.441 121.300 0.028 0.000 2.290 242 W HA -0.250 4.410 4.660 -0.001 0.000 0.318 242 W C 2.058 178.569 176.519 -0.012 0.000 1.248 242 W CA 1.878 59.230 57.345 0.011 0.000 1.263 242 W CB -0.725 28.755 29.460 0.034 0.000 1.147 242 W HN -0.004 nan 8.180 nan 0.000 0.494 243 S N -0.295 115.559 115.700 0.257 0.000 2.370 243 S HA -0.190 4.279 4.470 -0.000 0.000 0.226 243 S C 1.738 176.392 174.600 0.091 0.000 1.033 243 S CA 2.174 60.443 58.200 0.115 0.000 1.011 243 S CB -0.695 62.530 63.200 0.043 0.000 0.852 243 S HN 0.283 nan 8.310 nan 0.000 0.457 244 T N 2.063 116.661 114.554 0.073 0.000 2.746 244 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 244 T C 2.122 176.828 174.700 0.010 0.000 1.039 244 T CA 1.536 63.652 62.100 0.028 0.000 1.142 244 T CB -0.420 68.452 68.868 0.006 0.000 0.866 244 T HN 0.364 nan 8.240 nan 0.000 0.444 245 S N 1.074 116.779 115.700 0.007 0.000 2.399 245 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 245 S C 1.992 176.602 174.600 0.016 0.000 1.022 245 S CA 0.807 58.973 58.200 -0.057 0.000 0.983 245 S CB -0.363 62.763 63.200 -0.123 0.000 0.803 245 S HN 0.448 nan 8.310 nan 0.000 0.480 246 I N 1.254 121.885 120.570 0.101 0.000 2.617 246 I HA -0.071 4.098 4.170 -0.000 0.000 0.256 246 I C 2.290 178.448 176.117 0.068 0.000 1.167 246 I CA 0.763 62.130 61.300 0.112 0.000 1.469 246 I CB -0.232 37.852 38.000 0.139 0.000 1.098 246 I HN 0.165 nan 8.210 nan 0.000 0.436 247 E N 1.115 121.341 120.200 0.044 0.000 2.077 247 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 247 E C 1.814 178.420 176.600 0.009 0.000 0.989 247 E CA 1.048 57.460 56.400 0.020 0.000 0.800 247 E CB -0.508 29.197 29.700 0.009 0.000 0.746 247 E HN 0.497 nan 8.360 nan 0.000 0.452 248 N N 0.657 119.370 118.700 0.021 0.000 2.120 248 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 248 N C 2.088 177.636 175.510 0.064 0.000 1.024 248 N CA 0.967 54.045 53.050 0.046 0.000 0.852 248 N CB -0.497 38.044 38.487 0.090 0.000 1.003 248 N HN 0.021 nan 8.380 nan 0.000 0.424 249 V N 1.944 121.935 119.914 0.130 0.000 2.295 249 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 249 V C 2.503 178.599 176.094 0.002 0.000 1.049 249 V CA 1.234 63.623 62.300 0.147 0.000 1.024 249 V CB -0.655 31.300 31.823 0.220 0.000 0.648 249 V HN 0.208 nan 8.190 nan 0.000 0.447 250 L N -0.480 120.755 121.223 0.020 0.000 2.012 250 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 250 L C 2.684 179.508 176.870 -0.077 0.000 1.073 250 L CA 1.885 56.721 54.840 -0.006 0.000 0.748 250 L CB -0.590 41.476 42.059 0.012 0.000 0.891 250 L HN 0.308 nan 8.230 nan 0.000 0.431 251 K N -0.573 119.769 120.400 -0.096 0.000 2.057 251 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 251 K C 2.233 178.686 176.600 -0.245 0.000 1.050 251 K CA 1.101 57.310 56.287 -0.131 0.000 0.935 251 K CB -0.182 32.256 32.500 -0.103 0.000 0.715 251 K HN 0.200 nan 8.250 nan 0.000 0.439 252 R N 0.468 120.728 120.500 -0.399 0.000 2.070 252 R HA -0.113 4.227 4.340 -0.000 0.000 0.233 252 R C 0.051 175.853 176.300 -0.831 0.000 1.137 252 R CA 1.342 56.991 56.100 -0.751 0.000 0.945 252 R CB 0.035 29.564 30.300 -1.285 0.000 0.845 252 R HN 0.071 nan 8.270 nan 0.000 0.430 253 Y N 0.527 120.570 120.300 -0.428 0.000 2.504 253 Y HA 0.321 4.872 4.550 0.000 0.000 0.339 253 Y C 0.534 176.248 175.900 -0.310 0.000 0.974 253 Y CA -0.832 56.926 58.100 -0.570 0.000 1.232 253 Y CB 1.358 39.206 38.460 -1.020 0.000 1.108 253 Y HN -0.126 nan 8.280 nan 0.000 0.509 254 R N 1.185 121.632 120.500 -0.088 0.000 2.310 254 R HA 0.098 4.438 4.340 -0.000 0.000 0.202 254 R C -0.216 176.104 176.300 0.033 0.000 0.933 254 R CA 0.163 56.245 56.100 -0.028 0.000 1.054 254 R CB 0.048 30.326 30.300 -0.036 0.000 0.985 254 R HN 0.492 nan 8.270 nan 0.000 0.489 255 N N 0.487 119.238 118.700 0.086 0.000 2.646 255 N HA 0.235 4.975 4.740 -0.000 0.000 0.303 255 N C -0.727 174.939 175.510 0.260 0.000 1.921 255 N CA -0.165 52.974 53.050 0.148 0.000 0.872 255 N CB 0.535 39.113 38.487 0.151 0.000 1.327 255 N HN 0.025 nan 8.380 nan 0.000 0.492 256 I N 0.416 121.123 120.570 0.229 0.000 2.648 256 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 256 I C 1.085 177.330 176.117 0.213 0.000 1.153 256 I CA 0.075 61.566 61.300 0.318 0.000 1.426 256 I CB 0.622 38.749 38.000 0.212 0.000 1.381 256 I HN 0.124 nan 8.210 nan 0.000 0.571 257 N N 3.786 122.605 118.700 0.198 0.000 2.518 257 N HA 0.288 5.028 4.740 -0.000 0.000 0.230 257 N C 0.020 175.582 175.510 0.086 0.000 1.022 257 N CA 0.186 53.300 53.050 0.106 0.000 1.172 257 N CB -0.148 38.380 38.487 0.068 0.000 1.498 257 N HN 0.698 nan 8.380 nan 0.000 0.602 258 A N 0.396 123.254 122.820 0.065 0.000 2.293 258 A HA 0.667 4.987 4.320 -0.000 0.000 0.302 258 A C -0.824 176.802 177.584 0.069 0.000 1.119 258 A CA -0.306 51.758 52.037 0.045 0.000 0.823 258 A CB 0.811 19.814 19.000 0.005 0.000 1.097 258 A HN 0.084 nan 8.150 nan 0.000 0.491 259 V N 2.314 122.263 119.914 0.059 0.000 2.524 259 V HA 0.300 4.420 4.120 -0.000 0.000 0.297 259 V C -0.635 175.485 176.094 0.042 0.000 1.035 259 V CA -0.486 61.857 62.300 0.071 0.000 0.867 259 V CB 1.691 33.568 31.823 0.089 0.000 1.004 259 V HN 0.665 nan 8.190 nan 0.000 0.426 260 V N 8.095 128.026 119.914 0.028 0.000 2.385 260 V HA 0.386 4.505 4.120 -0.000 0.000 0.269 260 V C -1.777 174.319 176.094 0.004 0.000 1.043 260 V CA -1.408 60.895 62.300 0.004 0.000 0.906 260 V CB 1.403 33.211 31.823 -0.025 0.000 0.995 260 V HN 0.687 nan 8.190 nan 0.000 0.467 261 P HA 0.217 nan 4.420 nan 0.000 0.279 261 P C 0.928 178.182 177.300 -0.077 0.000 1.276 261 P CA -0.202 62.898 63.100 0.000 0.000 0.801 261 P CB 1.370 33.095 31.700 0.042 0.000 1.127 262 G N -0.518 108.188 108.800 -0.156 0.000 2.408 262 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.217 262 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.217 262 G C 0.359 174.887 174.900 -0.620 0.000 1.150 262 G CA 0.744 45.595 45.100 -0.415 0.000 0.776 262 G HN 0.608 nan 8.290 nan 0.000 0.542 263 H N -0.942 118.158 119.070 0.051 0.000 2.877 263 H HA 0.541 5.096 4.556 -0.000 0.000 0.347 263 H C 0.452 175.823 175.328 0.073 0.000 1.042 263 H CA -0.173 55.924 56.048 0.081 0.000 1.276 263 H CB 1.420 31.253 29.762 0.119 0.000 1.681 263 H HN 0.541 nan 8.280 nan 0.000 0.521 264 G N 2.127 111.027 108.800 0.168 0.000 2.331 264 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.402 264 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.402 264 G C -0.829 174.113 174.900 0.070 0.000 1.275 264 G CA -0.937 44.230 45.100 0.111 0.000 1.003 264 G HN 0.455 nan 8.290 nan 0.000 0.500 278 G N 2.676 111.490 108.800 0.022 0.000 3.286 278 G HA2 0.883 4.843 3.960 -0.000 0.000 0.166 278 G HA3 0.883 4.843 3.960 -0.000 0.000 0.166 278 G C -1.135 173.785 174.900 0.033 0.000 1.155 278 G CA 0.577 45.692 45.100 0.024 0.000 0.871 278 G HN 0.826 nan 8.290 nan 0.000 0.637 279 D N -1.907 118.519 120.400 0.043 0.000 2.895 279 D HA 0.178 4.818 4.640 -0.000 0.000 0.320 279 D C 0.908 177.250 176.300 0.070 0.000 1.249 279 D CA -0.706 53.327 54.000 0.056 0.000 0.997 279 D CB 0.945 41.772 40.800 0.045 0.000 1.430 279 D HN 0.366 nan 8.370 nan 0.000 0.558 280 K N -0.446 119.999 120.400 0.076 0.000 2.362 280 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 280 K C 1.715 178.356 176.600 0.069 0.000 1.045 280 K CA 1.565 57.900 56.287 0.079 0.000 0.936 280 K CB -0.816 31.727 32.500 0.072 0.000 0.747 280 K HN 0.507 nan 8.250 nan 0.000 0.467 281 G N 1.069 109.904 108.800 0.059 0.000 2.448 281 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 281 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 281 G C 1.370 176.320 174.900 0.082 0.000 1.127 281 G CA 0.342 45.475 45.100 0.056 0.000 0.766 281 G HN 0.224 nan 8.290 nan 0.000 0.552 282 L N -0.137 121.138 121.223 0.087 0.000 2.201 282 L HA 0.042 4.382 4.340 -0.000 0.000 0.212 282 L C 2.778 179.728 176.870 0.133 0.000 1.105 282 L CA 0.375 55.291 54.840 0.125 0.000 0.775 282 L CB -0.289 41.833 42.059 0.104 0.000 0.913 282 L HN 0.227 nan 8.230 nan 0.000 0.440 283 L N -0.623 120.662 121.223 0.102 0.000 2.044 283 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 283 L C 2.490 179.395 176.870 0.058 0.000 1.075 283 L CA 1.044 55.936 54.840 0.086 0.000 0.747 283 L CB -0.494 41.618 42.059 0.088 0.000 0.903 283 L HN 0.258 nan 8.230 nan 0.000 0.435 284 L N -0.715 120.547 121.223 0.065 0.000 2.083 284 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 284 L C 2.723 179.627 176.870 0.057 0.000 1.083 284 L CA 1.268 56.137 54.840 0.049 0.000 0.752 284 L CB -0.885 41.205 42.059 0.052 0.000 0.899 284 L HN 0.345 nan 8.230 nan 0.000 0.433 285 H N 0.268 119.331 119.070 -0.012 0.000 2.321 285 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 285 H C 2.165 177.460 175.328 -0.055 0.000 1.087 285 H CA 2.180 58.213 56.048 -0.024 0.000 1.319 285 H CB -0.231 29.524 29.762 -0.011 0.000 1.379 285 H HN 0.089 nan 8.280 nan 0.000 0.501 286 T N 1.047 115.474 114.554 -0.211 0.000 2.708 286 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 286 T C 2.278 176.780 174.700 -0.329 0.000 1.037 286 T CA 1.414 63.312 62.100 -0.338 0.000 1.146 286 T CB -0.359 68.403 68.868 -0.177 0.000 0.865 286 T HN 0.250 nan 8.240 nan 0.000 0.435 287 L N 0.935 122.049 121.223 -0.182 0.000 2.191 287 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 287 L C 2.481 179.263 176.870 -0.147 0.000 1.103 287 L CA 1.103 55.855 54.840 -0.146 0.000 0.769 287 L CB -0.476 41.548 42.059 -0.059 0.000 0.908 287 L HN 0.235 nan 8.230 nan 0.000 0.438 288 D N 0.346 120.659 120.400 -0.145 0.000 2.123 288 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 288 D C 2.229 178.432 176.300 -0.162 0.000 0.976 288 D CA 1.102 55.035 54.000 -0.112 0.000 0.831 288 D CB 0.046 40.818 40.800 -0.046 0.000 0.974 288 D HN 0.205 nan 8.370 nan 0.000 0.469 289 L N -0.065 120.992 121.223 -0.276 0.000 2.275 289 L HA -0.044 4.296 4.340 -0.000 0.000 0.215 289 L C 2.294 179.013 176.870 -0.253 0.000 1.119 289 L CA 0.382 55.058 54.840 -0.274 0.000 0.790 289 L CB -0.203 41.626 42.059 -0.383 0.000 0.919 289 L HN 0.141 nan 8.230 nan 0.000 0.443 290 L N -0.832 120.220 121.223 -0.286 0.000 2.270 290 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 290 L C 1.474 178.263 176.870 -0.135 0.000 1.104 290 L CA 0.294 54.981 54.840 -0.254 0.000 0.804 290 L CB -0.170 41.699 42.059 -0.317 0.000 0.937 290 L HN 0.128 nan 8.230 nan 0.000 0.450 291 K N 0.000 120.333 120.400 -0.112 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 291 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 291 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543