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 2rk0_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLSGVSHVSL TVRDLDISCR WYTEILDWKE LVRGRGDTTS FAHGVLPGGL DATA SEQUENCE SIVLREHDGG GTDLFDETRP GLDHLSFSVE SXTDLDVLEE RLAKAGAAFT DATA SEQUENCE PTQELPFGWI LAFRDADNIA LEAXLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 L N 2.412 123.633 121.223 -0.002 0.000 2.367 3 L HA 0.481 4.823 4.340 0.002 0.000 0.275 3 L C 1.371 178.241 176.870 -0.001 0.000 1.129 3 L CA 0.540 55.378 54.840 -0.004 0.000 0.839 3 L CB 1.207 43.261 42.059 -0.009 0.000 1.133 3 L HN 0.979 nan 8.230 nan 0.000 0.453 4 S N 2.513 118.215 115.700 0.002 0.000 2.444 4 S HA 0.513 4.984 4.470 0.002 0.000 0.223 4 S C 0.631 175.236 174.600 0.008 0.000 1.054 4 S CA 0.177 58.382 58.200 0.007 0.000 0.947 4 S CB 0.428 63.635 63.200 0.012 0.000 0.850 4 S HN 0.798 nan 8.310 nan 0.000 0.527 5 G N 0.607 109.412 108.800 0.008 0.000 2.604 5 G HA2 0.463 4.425 3.960 0.002 0.000 0.242 5 G HA3 0.463 4.425 3.960 0.002 0.000 0.242 5 G C -1.730 173.171 174.900 0.003 0.000 1.208 5 G CA -0.245 44.860 45.100 0.009 0.000 0.912 5 G HN 0.312 nan 8.290 nan 0.000 0.502 6 V N 1.853 121.775 119.914 0.013 0.000 2.406 6 V HA 0.439 4.560 4.120 0.002 0.000 0.272 6 V C 1.463 177.570 176.094 0.022 0.000 1.043 6 V CA 0.671 62.973 62.300 0.004 0.000 0.915 6 V CB 0.991 32.827 31.823 0.022 0.000 0.988 6 V HN 0.827 nan 8.190 nan 0.000 0.466 7 S N 4.020 119.709 115.700 -0.018 0.000 2.362 7 S HA -0.006 4.466 4.470 0.002 0.000 0.221 7 S C 0.465 175.148 174.600 0.139 0.000 1.032 7 S CA 1.423 59.645 58.200 0.037 0.000 0.973 7 S CB -0.059 63.134 63.200 -0.013 0.000 0.849 7 S HN 1.096 nan 8.310 nan 0.000 0.465 8 H N -2.932 116.173 119.070 0.058 0.000 3.005 8 H HA 0.586 5.143 4.556 0.002 0.000 0.311 8 H C -1.670 173.678 175.328 0.033 0.000 1.366 8 H CA -0.972 55.108 56.048 0.054 0.000 1.210 8 H CB 0.734 30.529 29.762 0.054 0.000 1.894 8 H HN -0.052 nan 8.280 nan 0.000 0.520 9 V N 1.453 121.484 119.914 0.194 0.000 2.495 9 V HA 0.571 4.693 4.120 0.002 0.000 0.298 9 V C -0.096 176.089 176.094 0.152 0.000 1.031 9 V CA -0.529 61.841 62.300 0.118 0.000 0.871 9 V CB 1.555 33.430 31.823 0.087 0.000 0.988 9 V HN 0.849 nan 8.190 nan 0.000 0.432 10 S N 5.463 121.239 115.700 0.126 0.000 2.456 10 S HA 0.741 5.213 4.470 0.002 0.000 0.316 10 S C -0.826 173.795 174.600 0.036 0.000 1.089 10 S CA -0.517 57.733 58.200 0.082 0.000 1.101 10 S CB 0.314 63.579 63.200 0.109 0.000 0.995 10 S HN 0.556 nan 8.310 nan 0.000 0.468 11 L N 4.016 125.231 121.223 -0.013 0.000 2.329 11 L HA 0.477 4.819 4.340 0.002 0.000 0.279 11 L C 0.210 177.079 176.870 -0.001 0.000 1.014 11 L CA -0.760 54.063 54.840 -0.029 0.000 0.814 11 L CB 2.063 44.056 42.059 -0.110 0.000 1.257 11 L HN 0.479 nan 8.230 nan 0.000 0.424 12 T N 2.944 117.528 114.554 0.049 0.000 2.780 12 T HA 0.430 4.782 4.350 0.002 0.000 0.294 12 T C -0.088 174.646 174.700 0.057 0.000 0.949 12 T CA -0.390 61.773 62.100 0.106 0.000 1.074 12 T CB 1.191 70.126 68.868 0.112 0.000 0.910 12 T HN 0.416 nan 8.240 nan 0.000 0.501 13 V N 2.262 122.210 119.914 0.056 0.000 2.864 13 V HA 0.587 4.708 4.120 0.002 0.000 0.314 13 V C 0.951 177.073 176.094 0.047 0.000 1.073 13 V CA -1.131 61.183 62.300 0.023 0.000 0.956 13 V CB 2.030 33.843 31.823 -0.018 0.000 1.023 13 V HN 0.750 nan 8.190 nan 0.000 0.435 14 R N 0.407 120.925 120.500 0.030 0.000 2.073 14 R HA 0.106 4.447 4.340 0.002 0.000 0.229 14 R C 0.257 176.578 176.300 0.035 0.000 1.120 14 R CA 1.472 57.593 56.100 0.035 0.000 0.967 14 R CB 0.142 30.456 30.300 0.022 0.000 0.862 14 R HN 0.902 nan 8.270 nan 0.000 0.436 15 D N 0.133 120.550 120.400 0.027 0.000 2.473 15 D HA 0.024 4.665 4.640 0.002 0.000 0.253 15 D C 0.521 176.840 176.300 0.032 0.000 1.233 15 D CA -0.286 53.733 54.000 0.031 0.000 0.908 15 D CB 1.708 42.528 40.800 0.032 0.000 1.170 15 D HN -0.144 nan 8.370 nan 0.000 0.558 16 L N 4.473 125.714 121.223 0.030 0.000 1.997 16 L HA -0.188 4.153 4.340 0.002 0.000 0.216 16 L C 1.505 178.402 176.870 0.045 0.000 1.074 16 L CA 2.097 56.953 54.840 0.027 0.000 0.763 16 L CB -0.278 41.795 42.059 0.024 0.000 0.890 16 L HN 0.431 nan 8.230 nan 0.000 0.434 17 D N -0.478 119.954 120.400 0.053 0.000 2.104 17 D HA -0.218 4.423 4.640 0.002 0.000 0.194 17 D C 2.371 178.727 176.300 0.092 0.000 0.994 17 D CA 1.971 56.014 54.000 0.072 0.000 0.830 17 D CB -0.174 40.661 40.800 0.058 0.000 0.959 17 D HN 0.461 nan 8.370 nan 0.000 0.452 18 I N 0.810 121.429 120.570 0.082 0.000 2.226 18 I HA -0.233 3.938 4.170 0.002 0.000 0.245 18 I C 2.376 178.584 176.117 0.151 0.000 1.100 18 I CA 0.813 62.176 61.300 0.105 0.000 1.374 18 I CB -0.075 37.971 38.000 0.076 0.000 1.057 18 I HN -0.109 nan 8.210 nan 0.000 0.413 19 S N -0.280 115.490 115.700 0.117 0.000 2.383 19 S HA -0.158 4.313 4.470 0.002 0.000 0.227 19 S C 2.142 176.860 174.600 0.196 0.000 1.026 19 S CA 1.041 59.344 58.200 0.172 0.000 0.981 19 S CB -0.316 62.918 63.200 0.057 0.000 0.818 19 S HN 0.484 nan 8.310 nan 0.000 0.472 20 C N 1.667 121.020 119.300 0.089 0.000 2.429 20 C HA -0.010 4.451 4.460 0.002 0.000 0.277 20 C C 2.765 177.916 174.990 0.269 0.000 1.262 20 C CA 0.571 59.660 59.018 0.118 0.000 1.733 20 C CB -1.116 26.779 27.740 0.258 0.000 2.010 20 C HN 0.560 nan 8.230 nan 0.000 0.483 21 R N -1.231 119.406 120.500 0.228 0.000 2.075 21 R HA -0.176 4.166 4.340 0.002 0.000 0.232 21 R C 2.137 178.553 176.300 0.193 0.000 1.126 21 R CA 1.821 58.038 56.100 0.196 0.000 0.963 21 R CB -0.455 29.933 30.300 0.147 0.000 0.858 21 R HN 0.697 nan 8.270 nan 0.000 0.435 22 W N 0.633 121.961 121.300 0.048 0.000 2.354 22 W HA -0.229 4.433 4.660 0.002 0.000 0.315 22 W C 1.706 178.165 176.519 -0.099 0.000 1.206 22 W CA 1.476 58.800 57.345 -0.035 0.000 1.290 22 W CB -0.400 29.020 29.460 -0.066 0.000 1.152 22 W HN 0.019 nan 8.180 nan 0.000 0.489 23 Y N -0.035 120.432 120.300 0.278 0.000 2.224 23 Y HA -0.234 4.317 4.550 0.002 0.000 0.289 23 Y C 2.713 178.687 175.900 0.124 0.000 1.146 23 Y CA 2.170 60.344 58.100 0.124 0.000 1.182 23 Y CB -1.080 37.222 38.460 -0.263 0.000 0.983 23 Y HN -0.172 nan 8.280 nan 0.000 0.524 24 T N -0.588 114.170 114.554 0.340 0.000 2.737 24 T HA -0.215 4.136 4.350 0.002 0.000 0.265 24 T C 1.801 176.531 174.700 0.050 0.000 1.038 24 T CA 1.647 63.921 62.100 0.291 0.000 1.144 24 T CB -0.198 68.843 68.868 0.288 0.000 0.866 24 T HN 0.429 nan 8.240 nan 0.000 0.434 25 E N 0.153 120.314 120.200 -0.066 0.000 2.047 25 E HA -0.102 4.250 4.350 0.002 0.000 0.191 25 E C 2.035 178.444 176.600 -0.318 0.000 0.987 25 E CA 0.849 57.139 56.400 -0.183 0.000 0.799 25 E CB 0.023 29.594 29.700 -0.215 0.000 0.752 25 E HN 0.279 nan 8.360 nan 0.000 0.449 26 I N 0.627 120.873 120.570 -0.540 0.000 2.277 26 I HA -0.148 4.023 4.170 0.002 0.000 0.243 26 I C 2.055 177.914 176.117 -0.430 0.000 1.094 26 I CA 1.123 62.017 61.300 -0.677 0.000 1.393 26 I CB -0.508 36.693 38.000 -1.332 0.000 1.078 26 I HN 0.238 nan 8.210 nan 0.000 0.417 27 L N -0.139 120.917 121.223 -0.279 0.000 2.808 27 L HA 0.197 4.539 4.340 0.002 0.000 0.246 27 L C -0.107 176.741 176.870 -0.036 0.000 1.153 27 L CA -0.032 54.720 54.840 -0.146 0.000 0.956 27 L CB 0.112 42.115 42.059 -0.093 0.000 1.270 27 L HN 0.134 nan 8.230 nan 0.000 0.528 28 D N -0.816 119.577 120.400 -0.011 0.000 2.945 28 D HA -0.231 4.410 4.640 0.002 0.000 0.225 28 D C -0.015 176.358 176.300 0.121 0.000 1.158 28 D CA 0.666 54.683 54.000 0.028 0.000 0.805 28 D CB -1.075 39.712 40.800 -0.020 0.000 1.098 28 D HN 0.422 nan 8.370 nan 0.000 0.426 29 W N 2.268 123.572 121.300 0.008 0.000 2.257 29 W HA 0.124 4.786 4.660 0.002 0.000 0.337 29 W C 0.641 177.188 176.519 0.046 0.000 1.321 29 W CA 0.238 57.617 57.345 0.057 0.000 1.267 29 W CB 0.479 30.036 29.460 0.161 0.000 1.187 29 W HN -0.113 nan 8.180 nan 0.000 0.565 30 K N 6.538 126.661 120.400 -0.461 0.000 2.449 30 K HA 0.131 4.452 4.320 0.002 0.000 0.257 30 K C -0.462 175.600 176.600 -0.895 0.000 0.989 30 K CA -0.513 55.481 56.287 -0.488 0.000 0.916 30 K CB 0.771 33.116 32.500 -0.259 0.000 1.136 30 K HN 0.640 nan 8.250 nan 0.000 0.439 31 E N 5.080 124.726 120.200 -0.923 0.000 2.366 31 E HA -0.025 4.326 4.350 0.002 0.000 0.266 31 E C 0.142 176.524 176.600 -0.363 0.000 1.015 31 E CA -0.017 55.892 56.400 -0.818 0.000 0.906 31 E CB 0.633 30.108 29.700 -0.375 0.000 0.979 31 E HN 0.695 nan 8.360 nan 0.000 0.443 32 L N 4.033 125.113 121.223 -0.238 0.000 2.362 32 L HA 0.274 4.616 4.340 0.002 0.000 0.204 32 L C 0.502 177.328 176.870 -0.073 0.000 1.060 32 L CA 0.111 54.876 54.840 -0.125 0.000 0.827 32 L CB 0.660 42.663 42.059 -0.094 0.000 1.027 32 L HN 0.365 nan 8.230 nan 0.000 0.474 33 V N -0.491 119.411 119.914 -0.021 0.000 3.178 33 V HA 0.469 4.591 4.120 0.002 0.000 0.302 33 V C -1.458 174.614 176.094 -0.036 0.000 1.262 33 V CA -0.639 61.651 62.300 -0.015 0.000 1.030 33 V CB 3.040 34.872 31.823 0.016 0.000 1.074 33 V HN 0.151 nan 8.190 nan 0.000 0.438 34 R N 1.460 121.865 120.500 -0.159 0.000 2.854 34 R HA 0.900 5.241 4.340 0.002 0.000 0.271 34 R C -0.366 175.563 176.300 -0.619 0.000 0.996 34 R CA 0.176 56.059 56.100 -0.362 0.000 0.961 34 R CB 2.277 32.460 30.300 -0.195 0.000 1.182 34 R HN 1.138 nan 8.270 nan 0.000 0.479 35 G N 0.751 108.910 108.800 -1.070 0.000 2.550 35 G HA2 0.458 4.419 3.960 0.002 0.000 0.293 35 G HA3 0.458 4.419 3.960 0.002 0.000 0.293 35 G C -2.046 172.589 174.900 -0.443 0.000 1.402 35 G CA -0.696 43.920 45.100 -0.806 0.000 0.784 35 G HN 0.434 nan 8.290 nan 0.000 0.482 36 R N -0.552 119.918 120.500 -0.050 0.000 2.575 36 R HA 0.709 5.050 4.340 0.002 0.000 0.293 36 R C 0.326 176.716 176.300 0.150 0.000 0.983 36 R CA 0.188 56.317 56.100 0.049 0.000 0.887 36 R CB 1.406 31.710 30.300 0.006 0.000 1.184 36 R HN 1.029 nan 8.270 nan 0.000 0.445 37 G N 0.873 109.761 108.800 0.146 0.000 2.671 37 G HA2 0.158 4.119 3.960 0.002 0.000 0.275 37 G HA3 0.158 4.119 3.960 0.002 0.000 0.275 37 G C -0.235 174.697 174.900 0.053 0.000 1.368 37 G CA -0.415 44.747 45.100 0.103 0.000 1.044 37 G HN 0.648 nan 8.290 nan 0.000 0.543 38 D N -0.450 119.972 120.400 0.036 0.000 2.097 38 D HA -0.111 4.531 4.640 0.002 0.000 0.195 38 D C 2.142 178.458 176.300 0.027 0.000 0.989 38 D CA 2.196 56.213 54.000 0.029 0.000 0.827 38 D CB 0.028 40.843 40.800 0.026 0.000 0.966 38 D HN 0.456 nan 8.370 nan 0.000 0.456 39 T N -2.129 112.439 114.554 0.023 0.000 3.288 39 T HA 0.245 4.597 4.350 0.002 0.000 0.293 39 T C 0.263 174.962 174.700 -0.002 0.000 1.008 39 T CA -0.449 61.668 62.100 0.027 0.000 0.929 39 T CB 0.311 69.210 68.868 0.052 0.000 1.152 39 T HN 0.075 nan 8.240 nan 0.000 0.517 40 T N -1.879 112.660 114.554 -0.024 0.000 2.821 40 T HA 0.720 5.071 4.350 0.002 0.000 0.306 40 T C -1.141 173.567 174.700 0.014 0.000 1.313 40 T CA -0.685 61.371 62.100 -0.074 0.000 1.012 40 T CB 1.885 70.602 68.868 -0.252 0.000 1.298 40 T HN -0.016 nan 8.240 nan 0.000 0.502 41 S N 0.803 116.512 115.700 0.015 0.000 2.521 41 S HA 0.881 5.353 4.470 0.002 0.000 0.295 41 S C -1.172 173.485 174.600 0.095 0.000 1.098 41 S CA -0.831 57.387 58.200 0.029 0.000 0.999 41 S CB 0.663 63.855 63.200 -0.013 0.000 1.034 41 S HN 0.806 nan 8.310 nan 0.000 0.483 42 F N 0.106 120.052 119.950 -0.008 0.000 2.650 42 F HA 0.982 5.510 4.527 0.002 0.000 0.320 42 F C -0.920 174.924 175.800 0.072 0.000 1.091 42 F CA -1.383 56.625 58.000 0.014 0.000 0.962 42 F CB 1.051 40.053 39.000 0.004 0.000 1.363 42 F HN 0.603 nan 8.300 nan 0.000 0.482 43 A N 1.439 124.426 122.820 0.279 0.000 2.429 43 A HA 0.475 4.796 4.320 0.002 0.000 0.289 43 A C -2.099 175.819 177.584 0.556 0.000 1.043 43 A CA -0.455 51.758 52.037 0.293 0.000 0.722 43 A CB 0.566 19.785 19.000 0.364 0.000 1.243 43 A HN 1.011 nan 8.150 nan 0.000 0.415 44 H N 1.902 121.213 119.070 0.402 0.000 2.517 44 H HA 0.678 5.235 4.556 0.002 0.000 0.317 44 H C 0.109 175.494 175.328 0.095 0.000 1.080 44 H CA 0.729 56.960 56.048 0.306 0.000 1.301 44 H CB 1.451 31.339 29.762 0.210 0.000 1.425 44 H HN 0.918 nan 8.280 nan 0.000 0.471 45 G N 2.672 111.575 108.800 0.171 0.000 2.733 45 G HA2 0.541 4.502 3.960 0.002 0.000 0.288 45 G HA3 0.541 4.502 3.960 0.002 0.000 0.288 45 G C -1.137 173.638 174.900 -0.208 0.000 1.373 45 G CA -0.391 44.383 45.100 -0.544 0.000 0.895 45 G HN 0.584 nan 8.290 nan 0.000 0.479 46 V N -1.631 118.069 119.914 -0.357 0.000 2.789 46 V HA 0.780 4.901 4.120 0.002 0.000 0.311 46 V C -0.262 175.811 176.094 -0.034 0.000 1.073 46 V CA -1.054 61.213 62.300 -0.055 0.000 0.921 46 V CB 1.322 33.140 31.823 -0.009 0.000 1.009 46 V HN 0.696 nan 8.190 nan 0.000 0.426 47 L N 2.798 124.076 121.223 0.091 0.000 2.431 47 L HA 0.599 4.941 4.340 0.002 0.000 0.260 47 L C -2.207 174.682 176.870 0.031 0.000 1.098 47 L CA -1.927 52.961 54.840 0.081 0.000 0.800 47 L CB 1.452 43.552 42.059 0.067 0.000 1.210 47 L HN 0.420 nan 8.230 nan 0.000 0.465 48 P HA 0.110 nan 4.420 nan 0.000 0.269 48 P C 0.536 177.847 177.300 0.019 0.000 1.209 48 P CA 0.679 63.781 63.100 0.003 0.000 0.776 48 P CB 0.763 32.456 31.700 -0.011 0.000 0.876 49 G N 1.564 110.378 108.800 0.023 0.000 2.258 49 G HA2 -0.101 3.861 3.960 0.002 0.000 0.233 49 G HA3 -0.101 3.861 3.960 0.002 0.000 0.233 49 G C 0.863 175.793 174.900 0.049 0.000 1.006 49 G CA 0.246 45.370 45.100 0.039 0.000 0.620 49 G HN 1.081 nan 8.290 nan 0.000 0.511 50 G N -1.178 107.652 108.800 0.049 0.000 2.194 50 G HA2 0.045 4.006 3.960 0.002 0.000 0.236 50 G HA3 0.045 4.006 3.960 0.002 0.000 0.236 50 G C 0.506 175.460 174.900 0.091 0.000 0.987 50 G CA 0.524 45.659 45.100 0.060 0.000 0.635 50 G HN 1.851 nan 8.290 nan 0.000 0.520 51 L N 2.637 123.927 121.223 0.112 0.000 2.499 51 L HA 0.638 4.979 4.340 0.002 0.000 0.273 51 L C 0.526 177.498 176.870 0.171 0.000 1.195 51 L CA 0.209 55.141 54.840 0.153 0.000 0.882 51 L CB 0.917 43.093 42.059 0.196 0.000 1.133 51 L HN 0.119 nan 8.230 nan 0.000 0.483 52 S N 6.236 122.047 115.700 0.185 0.000 2.489 52 S HA 0.584 5.055 4.470 0.002 0.000 0.277 52 S C -0.306 174.375 174.600 0.134 0.000 1.230 52 S CA -0.446 57.854 58.200 0.166 0.000 1.053 52 S CB 0.400 63.738 63.200 0.229 0.000 0.955 52 S HN 0.407 nan 8.310 nan 0.000 0.488 53 I N 4.094 124.741 120.570 0.128 0.000 2.447 53 I HA 0.358 4.529 4.170 0.002 0.000 0.287 53 I C -0.477 175.683 176.117 0.071 0.000 1.023 53 I CA -0.664 60.724 61.300 0.146 0.000 1.083 53 I CB 1.540 39.675 38.000 0.226 0.000 1.245 53 I HN 0.246 nan 8.210 nan 0.000 0.434 54 V N 6.944 126.817 119.914 -0.068 0.000 2.398 54 V HA 0.468 4.590 4.120 0.002 0.000 0.286 54 V C 0.168 176.240 176.094 -0.037 0.000 1.026 54 V CA -0.630 61.643 62.300 -0.045 0.000 0.868 54 V CB 2.076 33.829 31.823 -0.118 0.000 0.982 54 V HN 0.418 nan 8.190 nan 0.000 0.443 55 L N 5.596 126.812 121.223 -0.010 0.000 2.296 55 L HA 0.676 5.017 4.340 0.002 0.000 0.286 55 L C 0.016 176.911 176.870 0.042 0.000 1.023 55 L CA -0.429 54.342 54.840 -0.115 0.000 0.812 55 L CB 1.420 43.302 42.059 -0.295 0.000 1.223 55 L HN 0.626 nan 8.230 nan 0.000 0.421 56 R N 2.854 123.377 120.500 0.039 0.000 2.513 56 R HA 0.332 4.673 4.340 0.002 0.000 0.301 56 R C -0.935 175.400 176.300 0.059 0.000 0.968 56 R CA -0.533 55.605 56.100 0.064 0.000 0.872 56 R CB 1.801 32.119 30.300 0.030 0.000 1.177 56 R HN 0.639 nan 8.270 nan 0.000 0.444 57 E N 3.984 124.200 120.200 0.026 0.000 2.134 57 E HA 0.166 4.517 4.350 0.002 0.000 0.278 57 E C -0.974 175.625 176.600 -0.002 0.000 0.959 57 E CA -0.615 55.818 56.400 0.054 0.000 0.783 57 E CB 0.737 30.461 29.700 0.040 0.000 1.095 57 E HN 0.634 nan 8.360 nan 0.000 0.399 58 H N 3.336 122.428 119.070 0.037 0.000 2.502 58 H HA 0.100 4.657 4.556 0.002 0.000 0.327 58 H C -0.433 174.912 175.328 0.029 0.000 1.099 58 H CA -0.770 55.300 56.048 0.036 0.000 1.323 58 H CB 1.143 30.922 29.762 0.028 0.000 1.450 58 H HN 0.562 nan 8.280 nan 0.000 0.502 59 D N 0.944 121.415 120.400 0.118 0.000 2.478 59 D HA -0.033 4.608 4.640 0.002 0.000 0.234 59 D C 1.295 177.640 176.300 0.076 0.000 1.154 59 D CA 0.998 55.045 54.000 0.077 0.000 0.874 59 D CB 0.342 41.177 40.800 0.058 0.000 1.198 59 D HN 0.891 nan 8.370 nan 0.000 0.455 60 G N 1.629 110.460 108.800 0.052 0.000 2.449 60 G HA2 -0.184 3.777 3.960 0.002 0.000 0.304 60 G HA3 -0.184 3.777 3.960 0.002 0.000 0.304 60 G C 0.775 175.699 174.900 0.040 0.000 0.962 60 G CA 0.416 45.540 45.100 0.040 0.000 0.943 60 G HN 0.719 nan 8.290 nan 0.000 0.514 61 G N -0.506 108.324 108.800 0.051 0.000 2.483 61 G HA2 0.642 4.604 3.960 0.002 0.000 0.248 61 G HA3 0.642 4.604 3.960 0.002 0.000 0.248 61 G C 0.993 175.909 174.900 0.027 0.000 1.248 61 G CA 0.417 45.543 45.100 0.042 0.000 0.838 61 G HN 0.938 nan 8.290 nan 0.000 0.566 62 G N -0.459 108.350 108.800 0.015 0.000 2.479 62 G HA2 0.282 4.244 3.960 0.002 0.000 0.275 62 G HA3 0.282 4.244 3.960 0.002 0.000 0.275 62 G C 1.168 176.076 174.900 0.013 0.000 1.421 62 G CA 0.667 45.773 45.100 0.011 0.000 1.059 62 G HN 0.742 nan 8.290 nan 0.000 0.535 63 T N -0.601 113.959 114.554 0.009 0.000 3.065 63 T HA 0.083 4.434 4.350 0.002 0.000 0.252 63 T C 0.480 175.186 174.700 0.009 0.000 1.099 63 T CA 0.174 62.281 62.100 0.011 0.000 1.063 63 T CB -0.657 68.216 68.868 0.009 0.000 0.948 63 T HN 0.445 nan 8.240 nan 0.000 0.506 64 D N 2.300 122.703 120.400 0.005 0.000 2.730 64 D HA -0.016 4.625 4.640 0.002 0.000 0.225 64 D C 0.194 176.501 176.300 0.012 0.000 1.107 64 D CA 0.632 54.632 54.000 0.000 0.000 0.837 64 D CB 0.656 41.449 40.800 -0.010 0.000 1.171 64 D HN 0.412 nan 8.370 nan 0.000 0.498 65 L N 1.368 122.601 121.223 0.016 0.000 2.416 65 L HA 0.373 4.715 4.340 0.002 0.000 0.263 65 L C 0.677 177.591 176.870 0.073 0.000 1.065 65 L CA -1.183 53.686 54.840 0.048 0.000 0.798 65 L CB 0.496 42.584 42.059 0.048 0.000 1.267 65 L HN 0.309 nan 8.230 nan 0.000 0.467 66 F N 1.259 121.185 119.950 -0.040 0.000 2.553 66 F HA 0.072 4.600 4.527 0.002 0.000 0.356 66 F C 0.008 175.788 175.800 -0.032 0.000 1.142 66 F CA 0.133 58.110 58.000 -0.039 0.000 1.322 66 F CB 0.371 39.343 39.000 -0.046 0.000 1.126 66 F HN 0.317 nan 8.300 nan 0.000 0.599 67 D N 4.418 124.279 120.400 -0.898 0.000 2.479 67 D HA 0.153 4.794 4.640 0.002 0.000 0.246 67 D C 0.373 176.132 176.300 -0.901 0.000 1.336 67 D CA -0.326 53.272 54.000 -0.669 0.000 0.967 67 D CB 1.297 41.903 40.800 -0.322 0.000 1.275 67 D HN 0.649 nan 8.370 nan 0.000 0.577 68 E N 0.527 120.271 120.200 -0.759 0.000 2.219 68 E HA -0.174 4.177 4.350 0.002 0.000 0.198 68 E C 1.785 178.242 176.600 -0.238 0.000 0.998 68 E CA 1.894 58.050 56.400 -0.406 0.000 0.818 68 E CB 0.024 29.689 29.700 -0.059 0.000 0.741 68 E HN 0.622 nan 8.360 nan 0.000 0.477 69 T N -1.651 112.778 114.554 -0.208 0.000 3.118 69 T HA -0.044 4.307 4.350 0.002 0.000 0.260 69 T C 0.993 175.611 174.700 -0.137 0.000 1.139 69 T CA -0.052 61.968 62.100 -0.133 0.000 1.085 69 T CB -0.025 68.784 68.868 -0.099 0.000 0.934 69 T HN -0.029 nan 8.240 nan 0.000 0.518 70 R N 2.223 122.608 120.500 -0.192 0.000 2.308 70 R HA 0.375 4.717 4.340 0.002 0.000 0.305 70 R C -2.679 173.547 176.300 -0.124 0.000 1.053 70 R CA -1.963 54.045 56.100 -0.153 0.000 0.957 70 R CB 0.170 30.363 30.300 -0.177 0.000 1.022 70 R HN 0.089 nan 8.270 nan 0.000 0.461 71 P HA 0.067 nan 4.420 nan 0.000 0.264 71 P C -0.057 177.210 177.300 -0.055 0.000 1.179 71 P CA 0.639 63.701 63.100 -0.063 0.000 0.763 71 P CB 0.861 32.530 31.700 -0.051 0.000 0.806 72 G N 1.193 109.970 108.800 -0.038 0.000 2.178 72 G HA2 -0.065 3.897 3.960 0.002 0.000 0.147 72 G HA3 -0.065 3.897 3.960 0.002 0.000 0.147 72 G C -1.423 173.482 174.900 0.008 0.000 1.245 72 G CA -0.618 44.473 45.100 -0.014 0.000 1.275 72 G HN 0.657 nan 8.290 nan 0.000 0.491 73 L N 1.775 123.043 121.223 0.075 0.000 2.331 73 L HA 0.664 5.005 4.340 0.002 0.000 0.278 73 L C 1.106 178.101 176.870 0.209 0.000 1.106 73 L CA 1.002 55.916 54.840 0.123 0.000 0.824 73 L CB 1.411 43.576 42.059 0.176 0.000 1.142 73 L HN 0.740 nan 8.230 nan 0.000 0.443 74 D N 1.504 121.961 120.400 0.095 0.000 2.290 74 D HA 0.072 4.713 4.640 0.002 0.000 0.224 74 D C -0.600 175.863 176.300 0.272 0.000 0.967 74 D CA 1.318 55.396 54.000 0.130 0.000 0.893 74 D CB 0.280 41.055 40.800 -0.043 0.000 1.037 74 D HN 0.805 nan 8.370 nan 0.000 0.477 75 H N -2.403 116.695 119.070 0.047 0.000 3.043 75 H HA 0.415 4.973 4.556 0.002 0.000 0.317 75 H C -2.057 173.178 175.328 -0.156 0.000 1.321 75 H CA -1.132 54.867 56.048 -0.082 0.000 1.243 75 H CB 0.054 29.769 29.762 -0.078 0.000 1.924 75 H HN 0.032 nan 8.280 nan 0.000 0.527 76 L N 1.901 123.074 121.223 -0.084 0.000 2.296 76 L HA 0.670 5.012 4.340 0.002 0.000 0.286 76 L C -0.483 176.182 176.870 -0.340 0.000 1.023 76 L CA -0.044 54.641 54.840 -0.258 0.000 0.812 76 L CB 1.765 43.598 42.059 -0.377 0.000 1.223 76 L HN 0.754 nan 8.230 nan 0.000 0.421 77 S N 4.716 120.249 115.700 -0.278 0.000 2.474 77 S HA 0.648 5.120 4.470 0.002 0.000 0.321 77 S C -0.828 173.636 174.600 -0.227 0.000 1.080 77 S CA -0.451 57.636 58.200 -0.188 0.000 1.106 77 S CB 0.039 63.255 63.200 0.027 0.000 0.984 77 S HN 0.365 nan 8.310 nan 0.000 0.464 78 F N 3.008 123.040 119.950 0.137 0.000 2.385 78 F HA 0.445 4.973 4.527 0.002 0.000 0.336 78 F C 1.126 177.009 175.800 0.139 0.000 1.100 78 F CA -0.694 57.392 58.000 0.144 0.000 1.116 78 F CB 1.417 40.527 39.000 0.183 0.000 1.166 78 F HN 0.539 nan 8.300 nan 0.000 0.511 79 S N 2.132 118.019 115.700 0.312 0.000 2.554 79 S HA 0.819 5.290 4.470 0.002 0.000 0.278 79 S C -0.509 174.207 174.600 0.195 0.000 1.242 79 S CA -0.721 57.610 58.200 0.217 0.000 1.051 79 S CB 1.423 64.720 63.200 0.162 0.000 0.986 79 S HN 0.678 nan 8.310 nan 0.000 0.502 80 V N 0.029 120.039 119.914 0.160 0.000 3.113 80 V HA 0.602 4.723 4.120 0.002 0.000 0.316 80 V C 0.485 176.629 176.094 0.083 0.000 1.125 80 V CA -0.918 61.448 62.300 0.109 0.000 1.026 80 V CB 1.321 33.199 31.823 0.092 0.000 1.080 80 V HN 0.942 nan 8.190 nan 0.000 0.444 81 E N 1.069 121.298 120.200 0.048 0.000 2.216 81 E HA 0.186 4.537 4.350 0.002 0.000 0.192 81 E C 0.694 177.299 176.600 0.009 0.000 0.973 81 E CA 1.078 57.498 56.400 0.033 0.000 0.851 81 E CB 0.503 30.216 29.700 0.021 0.000 0.804 81 E HN 0.935 nan 8.360 nan 0.000 0.477 85 D N 1.934 122.293 120.400 -0.068 0.000 2.117 85 D HA 0.029 4.671 4.640 0.002 0.000 0.197 85 D C 2.024 178.280 176.300 -0.075 0.000 0.987 85 D CA 1.024 54.988 54.000 -0.061 0.000 0.829 85 D CB -0.072 40.710 40.800 -0.029 0.000 0.961 85 D HN 0.373 nan 8.370 nan 0.000 0.460 86 L N 0.847 122.035 121.223 -0.058 0.000 2.093 86 L HA -0.135 4.207 4.340 0.002 0.000 0.208 86 L C 2.006 178.821 176.870 -0.092 0.000 1.085 86 L CA 0.862 55.670 54.840 -0.053 0.000 0.755 86 L CB -0.308 41.749 42.059 -0.002 0.000 0.904 86 L HN -0.119 nan 8.230 nan 0.000 0.435 87 D N 0.008 120.355 120.400 -0.088 0.000 2.117 87 D HA -0.145 4.496 4.640 0.002 0.000 0.197 87 D C 2.364 178.590 176.300 -0.123 0.000 0.987 87 D CA 1.121 55.068 54.000 -0.089 0.000 0.829 87 D CB -0.224 40.530 40.800 -0.076 0.000 0.961 87 D HN 0.090 nan 8.370 nan 0.000 0.460 88 V N 1.165 121.003 119.914 -0.127 0.000 2.343 88 V HA -0.210 3.912 4.120 0.002 0.000 0.247 88 V C 2.674 178.637 176.094 -0.217 0.000 1.051 88 V CA 1.097 63.308 62.300 -0.149 0.000 1.036 88 V CB -0.463 31.283 31.823 -0.128 0.000 0.654 88 V HN 0.187 nan 8.190 nan 0.000 0.451 89 L N -0.438 120.635 121.223 -0.250 0.000 2.017 89 L HA -0.216 4.126 4.340 0.002 0.000 0.208 89 L C 2.624 179.199 176.870 -0.491 0.000 1.073 89 L CA 1.808 56.418 54.840 -0.382 0.000 0.745 89 L CB -0.610 41.212 42.059 -0.394 0.000 0.894 89 L HN 0.372 nan 8.230 nan 0.000 0.432 90 E N -0.248 119.695 120.200 -0.429 0.000 2.085 90 E HA -0.304 4.048 4.350 0.002 0.000 0.194 90 E C 2.068 178.392 176.600 -0.459 0.000 0.994 90 E CA 1.530 57.587 56.400 -0.571 0.000 0.801 90 E CB -0.026 29.528 29.700 -0.242 0.000 0.743 90 E HN 0.460 nan 8.360 nan 0.000 0.453 91 E N 0.888 120.926 120.200 -0.270 0.000 2.077 91 E HA -0.214 4.137 4.350 0.002 0.000 0.193 91 E C 2.091 178.561 176.600 -0.218 0.000 0.989 91 E CA 0.987 57.277 56.400 -0.184 0.000 0.800 91 E CB 0.112 29.731 29.700 -0.134 0.000 0.746 91 E HN 0.103 nan 8.360 nan 0.000 0.452 92 R N 0.058 120.388 120.500 -0.283 0.000 2.075 92 R HA -0.077 4.264 4.340 0.002 0.000 0.232 92 R C 2.625 178.725 176.300 -0.333 0.000 1.126 92 R CA 1.281 57.203 56.100 -0.297 0.000 0.963 92 R CB -0.288 29.802 30.300 -0.349 0.000 0.858 92 R HN 0.257 nan 8.270 nan 0.000 0.435 93 L N 0.132 121.076 121.223 -0.466 0.000 2.017 93 L HA -0.180 4.162 4.340 0.002 0.000 0.208 93 L C 2.702 179.476 176.870 -0.159 0.000 1.073 93 L CA 1.354 55.935 54.840 -0.432 0.000 0.745 93 L CB -0.603 40.946 42.059 -0.850 0.000 0.894 93 L HN 0.260 nan 8.230 nan 0.000 0.432 94 A N 0.033 122.764 122.820 -0.149 0.000 1.877 94 A HA -0.271 4.050 4.320 0.002 0.000 0.216 94 A C 2.396 180.017 177.584 0.060 0.000 1.186 94 A CA 2.060 54.190 52.037 0.155 0.000 0.620 94 A CB -0.513 18.584 19.000 0.162 0.000 0.822 94 A HN 0.345 nan 8.150 nan 0.000 0.443 95 K N -0.337 120.046 120.400 -0.028 0.000 2.147 95 K HA -0.061 4.260 4.320 0.002 0.000 0.205 95 K C 1.758 178.346 176.600 -0.020 0.000 1.049 95 K CA 1.208 57.477 56.287 -0.030 0.000 0.936 95 K CB -0.262 32.197 32.500 -0.068 0.000 0.722 95 K HN 0.380 nan 8.250 nan 0.000 0.446 96 A N 0.162 122.959 122.820 -0.038 0.000 2.238 96 A HA 0.195 4.516 4.320 0.002 0.000 0.208 96 A C 1.213 178.843 177.584 0.077 0.000 1.177 96 A CA 0.732 52.764 52.037 -0.009 0.000 0.804 96 A CB -0.346 18.602 19.000 -0.087 0.000 0.823 96 A HN 0.528 nan 8.150 nan 0.000 0.482 97 G N -1.333 107.526 108.800 0.097 0.000 2.198 97 G HA2 0.045 4.006 3.960 0.002 0.000 0.260 97 G HA3 0.045 4.006 3.960 0.002 0.000 0.260 97 G C 0.420 175.431 174.900 0.186 0.000 1.025 97 G CA 0.547 45.726 45.100 0.131 0.000 0.769 97 G HN 1.526 nan 8.290 nan 0.000 0.507 98 A N -0.430 122.539 122.820 0.248 0.000 2.304 98 A HA 0.884 5.205 4.320 0.002 0.000 0.271 98 A C 0.890 178.704 177.584 0.384 0.000 1.091 98 A CA 0.640 52.879 52.037 0.336 0.000 0.812 98 A CB 0.738 19.994 19.000 0.427 0.000 1.056 98 A HN 2.082 nan 8.150 nan 0.000 0.489 99 A N 0.745 123.754 122.820 0.316 0.000 2.366 99 A HA 0.679 5.001 4.320 0.002 0.000 0.272 99 A C -0.412 177.413 177.584 0.401 0.000 1.135 99 A CA -0.043 52.139 52.037 0.242 0.000 0.804 99 A CB -0.583 18.503 19.000 0.143 0.000 1.064 99 A HN 1.847 nan 8.150 nan 0.000 0.499 100 F N -0.706 119.324 119.950 0.133 0.000 2.708 100 F HA 0.601 5.129 4.527 0.002 0.000 0.309 100 F C -0.776 175.089 175.800 0.108 0.000 1.120 100 F CA -0.680 57.417 58.000 0.162 0.000 0.978 100 F CB 0.865 39.968 39.000 0.172 0.000 1.283 100 F HN 0.303 nan 8.300 nan 0.000 0.439 101 T N 3.672 118.326 114.554 0.165 0.000 2.771 101 T HA 0.510 4.861 4.350 0.002 0.000 0.281 101 T C -2.727 172.107 174.700 0.223 0.000 0.982 101 T CA -1.306 60.817 62.100 0.038 0.000 0.978 101 T CB 1.460 70.364 68.868 0.060 0.000 0.930 101 T HN 0.382 nan 8.240 nan 0.000 0.447 102 P HA 0.040 nan 4.420 nan 0.000 0.266 102 P C -0.019 177.404 177.300 0.205 0.000 1.193 102 P CA -0.058 63.196 63.100 0.258 0.000 0.770 102 P CB 0.107 31.899 31.700 0.154 0.000 0.836 103 T N 3.440 118.118 114.554 0.208 0.000 2.819 103 T HA -0.046 4.305 4.350 0.002 0.000 0.282 103 T C 0.174 174.986 174.700 0.186 0.000 1.013 103 T CA 0.589 62.810 62.100 0.202 0.000 1.159 103 T CB -0.414 68.571 68.868 0.194 0.000 1.007 103 T HN 0.354 nan 8.240 nan 0.000 0.514 104 Q N 1.982 121.881 119.800 0.164 0.000 2.312 104 Q HA 0.356 4.697 4.340 0.002 0.000 0.263 104 Q C -0.191 175.829 176.000 0.034 0.000 0.995 104 Q CA -0.693 55.165 55.803 0.092 0.000 0.853 104 Q CB 2.097 30.858 28.738 0.038 0.000 1.300 104 Q HN 0.662 nan 8.270 nan 0.000 0.448 105 E N 3.715 123.886 120.200 -0.048 0.000 2.194 105 E HA 0.350 4.701 4.350 0.002 0.000 0.284 105 E C -1.171 175.175 176.600 -0.423 0.000 1.035 105 E CA -0.149 56.020 56.400 -0.385 0.000 0.836 105 E CB 0.581 30.109 29.700 -0.287 0.000 1.070 105 E HN 0.471 nan 8.360 nan 0.000 0.401 106 L N 4.606 125.459 121.223 -0.617 0.000 2.235 106 L HA 0.415 4.757 4.340 0.002 0.000 0.260 106 L C -1.773 174.639 176.870 -0.764 0.000 1.025 106 L CA -2.422 52.020 54.840 -0.663 0.000 0.836 106 L CB 1.310 42.851 42.059 -0.863 0.000 1.395 106 L HN 0.462 nan 8.230 nan 0.000 0.443 107 P HA -0.168 nan 4.420 nan 0.000 0.216 107 P C 0.844 177.903 177.300 -0.402 0.000 1.153 107 P CA 1.590 64.409 63.100 -0.468 0.000 0.858 107 P CB 0.072 31.602 31.700 -0.283 0.000 0.789 108 F N -3.112 116.751 119.950 -0.145 0.000 2.727 108 F HA 0.631 5.159 4.527 0.002 0.000 0.302 108 F C 0.967 176.690 175.800 -0.127 0.000 1.097 108 F CA -0.179 57.758 58.000 -0.105 0.000 1.330 108 F CB -0.331 38.641 39.000 -0.047 0.000 1.084 108 F HN -0.046 nan 8.300 nan 0.000 0.578 109 G N -1.017 107.575 108.800 -0.346 0.000 2.350 109 G HA2 0.079 4.040 3.960 0.002 0.000 0.282 109 G HA3 0.079 4.040 3.960 0.002 0.000 0.282 109 G C -1.995 172.630 174.900 -0.458 0.000 1.314 109 G CA -1.374 43.556 45.100 -0.282 0.000 0.915 109 G HN 0.136 nan 8.290 nan 0.000 0.499 110 W N 0.265 121.600 121.300 0.058 0.000 2.478 110 W HA 0.696 5.357 4.660 0.002 0.000 0.318 110 W C -0.328 176.250 176.519 0.099 0.000 1.062 110 W CA -0.546 56.828 57.345 0.049 0.000 1.210 110 W CB 1.551 31.038 29.460 0.045 0.000 1.325 110 W HN 0.331 nan 8.180 nan 0.000 0.496 111 I N 4.398 125.119 120.570 0.252 0.000 2.465 111 I HA 0.266 4.438 4.170 0.002 0.000 0.291 111 I C -0.855 175.396 176.117 0.223 0.000 1.014 111 I CA -1.071 60.367 61.300 0.230 0.000 1.093 111 I CB 2.119 40.230 38.000 0.186 0.000 1.267 111 I HN 0.032 nan 8.210 nan 0.000 0.431 112 L N 6.893 128.269 121.223 0.255 0.000 2.316 112 L HA 0.755 5.097 4.340 0.002 0.000 0.280 112 L C -0.329 176.774 176.870 0.388 0.000 1.006 112 L CA -0.222 54.794 54.840 0.294 0.000 0.836 112 L CB 1.153 43.361 42.059 0.249 0.000 1.221 112 L HN 0.652 nan 8.230 nan 0.000 0.418 113 A N 5.699 128.712 122.820 0.322 0.000 2.276 113 A HA 0.789 5.111 4.320 0.002 0.000 0.316 113 A C -0.845 176.981 177.584 0.404 0.000 1.229 113 A CA -0.385 51.791 52.037 0.231 0.000 0.851 113 A CB 0.063 19.108 19.000 0.075 0.000 1.165 113 A HN 0.770 nan 8.150 nan 0.000 0.513 114 F N 0.499 120.532 119.950 0.140 0.000 2.692 114 F HA 0.874 5.402 4.527 0.002 0.000 0.320 114 F C -0.414 175.455 175.800 0.115 0.000 1.123 114 F CA -1.351 56.763 58.000 0.190 0.000 0.961 114 F CB 1.389 40.529 39.000 0.234 0.000 1.383 114 F HN 0.343 nan 8.300 nan 0.000 0.483 115 R N 1.517 122.177 120.500 0.268 0.000 2.599 115 R HA 0.299 4.640 4.340 0.002 0.000 0.295 115 R C -1.114 175.136 176.300 -0.084 0.000 0.963 115 R CA -0.683 55.421 56.100 0.007 0.000 0.883 115 R CB 1.909 32.220 30.300 0.018 0.000 1.171 115 R HN 0.938 nan 8.270 nan 0.000 0.450 116 D N 1.221 121.329 120.400 -0.487 0.000 2.478 116 D HA 0.144 4.786 4.640 0.002 0.000 0.274 116 D C 0.936 176.661 176.300 -0.959 0.000 1.234 116 D CA -0.384 52.810 54.000 -1.343 0.000 1.069 116 D CB 0.274 40.325 40.800 -1.248 0.000 1.113 116 D HN 0.346 nan 8.370 nan 0.000 0.571 117 A N -0.686 121.423 122.820 -1.184 0.000 2.076 117 A HA -0.140 4.181 4.320 0.002 0.000 0.220 117 A C 1.058 178.486 177.584 -0.260 0.000 1.160 117 A CA 1.484 53.195 52.037 -0.543 0.000 0.653 117 A CB -0.449 18.327 19.000 -0.374 0.000 0.801 117 A HN 0.536 nan 8.150 nan 0.000 0.455 118 D N -1.076 119.178 120.400 -0.242 0.000 2.501 118 D HA 0.076 4.717 4.640 0.002 0.000 0.226 118 D C 0.372 176.639 176.300 -0.054 0.000 1.198 118 D CA -0.033 53.908 54.000 -0.099 0.000 0.830 118 D CB -0.411 40.360 40.800 -0.049 0.000 1.014 118 D HN 0.547 nan 8.370 nan 0.000 0.496 119 N N 0.731 119.362 118.700 -0.115 0.000 2.878 119 N HA -0.180 4.561 4.740 0.002 0.000 0.247 119 N C -0.316 175.117 175.510 -0.129 0.000 1.021 119 N CA 0.029 53.052 53.050 -0.044 0.000 0.873 119 N CB -0.908 37.627 38.487 0.080 0.000 1.128 119 N HN 0.261 nan 8.380 nan 0.000 0.571 120 I N 1.815 122.168 120.570 -0.363 0.000 2.598 120 I HA 0.076 4.247 4.170 0.002 0.000 0.284 120 I C 1.253 176.923 176.117 -0.745 0.000 1.140 120 I CA 0.121 60.875 61.300 -0.911 0.000 1.420 120 I CB 0.828 38.460 38.000 -0.613 0.000 1.387 120 I HN 0.176 nan 8.210 nan 0.000 0.553 121 A N 8.514 130.773 122.820 -0.936 0.000 2.444 121 A HA 0.574 4.895 4.320 0.002 0.000 0.273 121 A C -0.306 177.037 177.584 -0.401 0.000 1.136 121 A CA -0.046 51.744 52.037 -0.411 0.000 0.799 121 A CB -0.043 18.902 19.000 -0.092 0.000 1.081 121 A HN 0.682 nan 8.150 nan 0.000 0.509 122 L N 2.114 123.024 121.223 -0.521 0.000 2.333 122 L HA 0.697 5.038 4.340 0.002 0.000 0.263 122 L C -0.035 176.378 176.870 -0.763 0.000 1.014 122 L CA -0.589 53.853 54.840 -0.664 0.000 0.820 122 L CB 2.295 43.834 42.059 -0.867 0.000 1.352 122 L HN 0.760 nan 8.230 nan 0.000 0.421 123 E N 0.186 120.137 120.200 -0.415 0.000 2.390 123 E HA 0.769 5.120 4.350 0.002 0.000 0.277 123 E C -1.298 175.482 176.600 0.300 0.000 0.939 123 E CA -0.763 55.608 56.400 -0.048 0.000 0.769 123 E CB 2.833 32.494 29.700 -0.065 0.000 1.251 123 E HN 0.654 nan 8.360 nan 0.000 0.450 127 G N 3.206 112.178 108.800 0.287 0.000 2.539 127 G HA2 0.550 4.512 3.960 0.002 0.000 0.258 127 G HA3 0.550 4.512 3.960 0.002 0.000 0.258 127 G C -0.124 174.941 174.900 0.274 0.000 1.202 127 G CA -0.603 44.657 45.100 0.266 0.000 0.851 127 G HN 0.703 nan 8.290 nan 0.000 0.556 128 R N 0.000 120.635 120.500 0.225 0.000 2.786 128 R HA 0.000 4.341 4.340 0.002 0.000 0.208 128 R CA 0.000 56.221 56.100 0.202 0.000 0.921 128 R CB 0.000 30.372 30.300 0.120 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535