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 3klx_1_A DATA FIRST_RESID 21 DATA SEQUENCE TPYGLTKDEF STLDSIIRTH HTFPRSPNTC TSLIAHRVDA PAHAIWRFVR DATA SEQUENCE DFANPNKYKH FIKSCTIRVN XXXXXEIKVG TIREVSVVSG LPASTSVEIL DATA SEQUENCE EVLDEEKRIL SFRVLGGEHR LNNYRSVTSV NEFVVLEKDK KKRVYSVVLE DATA SEQUENCE SYIVDIPQGN TEEDTRMFVD TVVKSNLQNL AVIST 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 21 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.427 174.700 -0.455 0.000 1.109 21 T CA 0.000 61.880 62.100 -0.366 0.000 1.349 21 T CB 0.000 68.692 68.868 -0.293 0.000 0.612 22 P HA 0.384 nan 4.420 nan 0.000 0.276 22 P C -0.383 176.602 177.300 -0.525 0.000 1.252 22 P CA -0.162 62.466 63.100 -0.787 0.000 0.802 22 P CB -0.035 30.916 31.700 -1.248 0.000 1.035 23 Y N -1.273 118.958 120.300 -0.116 0.000 4.798 23 Y HA -0.176 4.374 4.550 0.000 0.000 0.237 23 Y C 1.387 177.268 175.900 -0.031 0.000 1.017 23 Y CA 1.270 59.342 58.100 -0.047 0.000 2.010 23 Y CB -2.790 35.660 38.460 -0.016 0.000 1.582 23 Y HN 0.840 nan 8.280 nan 0.000 0.621 24 G N -0.429 108.385 108.800 0.023 0.000 2.147 24 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 24 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 24 G C -0.017 174.891 174.900 0.014 0.000 1.005 24 G CA 0.141 45.247 45.100 0.011 0.000 0.713 24 G HN 0.528 nan 8.290 nan 0.000 0.515 25 L N 1.089 122.323 121.223 0.018 0.000 2.379 25 L HA 0.605 4.945 4.340 0.000 0.000 0.269 25 L C 1.547 178.413 176.870 -0.008 0.000 1.084 25 L CA -0.333 54.528 54.840 0.035 0.000 0.802 25 L CB 1.144 43.284 42.059 0.135 0.000 1.175 25 L HN 0.371 nan 8.230 nan 0.000 0.448 26 T N -2.142 112.404 114.554 -0.014 0.000 2.813 26 T HA 0.078 4.428 4.350 0.000 0.000 0.297 26 T C 0.996 175.714 174.700 0.030 0.000 1.036 26 T CA -0.546 61.543 62.100 -0.018 0.000 1.044 26 T CB 1.098 69.942 68.868 -0.041 0.000 0.993 26 T HN 0.695 nan 8.240 nan 0.000 0.535 27 K N 0.442 120.860 120.400 0.030 0.000 2.074 27 K HA -0.212 4.108 4.320 0.000 0.000 0.209 27 K C 1.390 178.049 176.600 0.099 0.000 1.048 27 K CA 2.134 58.467 56.287 0.077 0.000 0.926 27 K CB -0.343 32.184 32.500 0.047 0.000 0.713 27 K HN 0.652 nan 8.250 nan 0.000 0.444 28 D N 0.513 120.940 120.400 0.045 0.000 2.144 28 D HA -0.110 4.530 4.640 0.000 0.000 0.200 28 D C 1.781 178.097 176.300 0.027 0.000 0.978 28 D CA 1.062 55.085 54.000 0.039 0.000 0.833 28 D CB -0.028 40.784 40.800 0.020 0.000 0.961 28 D HN 0.384 nan 8.370 nan 0.000 0.470 29 E N -0.272 119.880 120.200 -0.080 0.000 2.072 29 E HA -0.126 4.224 4.350 0.000 0.000 0.191 29 E C 1.847 178.536 176.600 0.149 0.000 0.985 29 E CA 0.416 56.696 56.400 -0.200 0.000 0.801 29 E CB -0.180 29.311 29.700 -0.347 0.000 0.750 29 E HN 0.258 nan 8.360 nan 0.000 0.452 30 F N 1.257 121.223 119.950 0.027 0.000 2.234 30 F HA -0.163 4.364 4.527 0.000 0.000 0.299 30 F C 2.527 178.376 175.800 0.081 0.000 1.087 30 F CA 1.275 59.319 58.000 0.073 0.000 1.340 30 F CB -0.095 38.936 39.000 0.051 0.000 1.031 30 F HN 0.015 nan 8.300 nan 0.000 0.500 31 S N -0.563 115.163 115.700 0.042 0.000 2.400 31 S HA -0.251 4.219 4.470 0.000 0.000 0.232 31 S C 1.952 176.515 174.600 -0.062 0.000 1.025 31 S CA 2.108 60.283 58.200 -0.043 0.000 0.993 31 S CB -1.186 62.036 63.200 0.036 0.000 0.808 31 S HN 0.474 nan 8.310 nan 0.000 0.478 32 T N -1.827 112.752 114.554 0.040 0.000 3.040 32 T HA 0.264 4.614 4.350 0.000 0.000 0.252 32 T C 1.508 176.218 174.700 0.017 0.000 1.064 32 T CA 0.460 62.589 62.100 0.047 0.000 1.110 32 T CB -0.116 68.825 68.868 0.122 0.000 0.921 32 T HN 0.138 nan 8.240 nan 0.000 0.480 33 L N 1.870 123.124 121.223 0.052 0.000 2.375 33 L HA 0.290 4.630 4.340 0.000 0.000 0.215 33 L C 2.092 178.910 176.870 -0.086 0.000 1.108 33 L CA 1.059 55.934 54.840 0.057 0.000 0.830 33 L CB -0.723 41.460 42.059 0.207 0.000 0.959 33 L HN 0.351 nan 8.230 nan 0.000 0.457 34 D N -0.578 119.588 120.400 -0.390 0.000 2.106 34 D HA -0.224 4.416 4.640 0.000 0.000 0.191 34 D C 2.305 178.482 176.300 -0.204 0.000 0.997 34 D CA 1.826 55.483 54.000 -0.573 0.000 0.834 34 D CB 0.174 40.390 40.800 -0.973 0.000 0.956 34 D HN 0.324 nan 8.370 nan 0.000 0.448 35 S N -0.397 115.210 115.700 -0.154 0.000 2.383 35 S HA -0.126 4.344 4.470 0.000 0.000 0.227 35 S C 2.351 176.931 174.600 -0.032 0.000 1.026 35 S CA 0.962 59.112 58.200 -0.084 0.000 0.981 35 S CB -0.842 62.313 63.200 -0.076 0.000 0.818 35 S HN 0.421 nan 8.310 nan 0.000 0.472 36 I N 1.337 121.917 120.570 0.016 0.000 2.286 36 I HA -0.137 4.033 4.170 0.000 0.000 0.248 36 I C 2.355 178.590 176.117 0.196 0.000 1.115 36 I CA 1.289 62.670 61.300 0.134 0.000 1.392 36 I CB -0.419 37.653 38.000 0.120 0.000 1.065 36 I HN 0.289 nan 8.210 nan 0.000 0.418 37 I N 0.111 120.758 120.570 0.128 0.000 2.233 37 I HA -0.244 3.926 4.170 0.000 0.000 0.243 37 I C 2.764 178.931 176.117 0.082 0.000 1.093 37 I CA 1.186 62.571 61.300 0.142 0.000 1.380 37 I CB -0.303 37.755 38.000 0.097 0.000 1.067 37 I HN 0.100 nan 8.210 nan 0.000 0.413 38 R N 0.139 120.654 120.500 0.024 0.000 2.096 38 R HA -0.136 4.204 4.340 0.000 0.000 0.235 38 R C 2.184 178.423 176.300 -0.103 0.000 1.127 38 R CA 1.880 57.967 56.100 -0.022 0.000 0.968 38 R CB -0.109 30.174 30.300 -0.028 0.000 0.861 38 R HN 0.304 nan 8.270 nan 0.000 0.440 39 T N -0.851 113.603 114.554 -0.167 0.000 2.809 39 T HA -0.015 4.335 4.350 0.000 0.000 0.260 39 T C 1.171 175.553 174.700 -0.530 0.000 1.039 39 T CA 0.875 62.740 62.100 -0.391 0.000 1.141 39 T CB -0.044 68.490 68.868 -0.557 0.000 0.869 39 T HN 0.378 nan 8.240 nan 0.000 0.437 40 H N -0.849 118.134 119.070 -0.144 0.000 2.855 40 H HA 0.252 4.808 4.556 0.000 0.000 0.259 40 H C 1.453 176.509 175.328 -0.454 0.000 0.972 40 H CA 0.425 56.306 56.048 -0.278 0.000 1.213 40 H CB 0.466 30.049 29.762 -0.298 0.000 1.451 40 H HN 0.383 nan 8.280 nan 0.000 0.484 41 H N 0.597 119.557 119.070 -0.182 0.000 2.740 41 H HA 0.165 4.721 4.556 0.000 0.000 0.265 41 H C 0.086 175.118 175.328 -0.494 0.000 0.978 41 H CA 0.352 56.221 56.048 -0.297 0.000 1.198 41 H CB 1.052 30.734 29.762 -0.133 0.000 1.467 41 H HN 0.029 nan 8.280 nan 0.000 0.511 42 T N 2.766 117.137 114.554 -0.305 0.000 2.910 42 T HA 0.222 4.572 4.350 0.000 0.000 0.323 42 T C -0.034 174.521 174.700 -0.243 0.000 1.091 42 T CA -0.377 61.612 62.100 -0.186 0.000 0.960 42 T CB -0.401 68.435 68.868 -0.054 0.000 1.024 42 T HN -0.075 nan 8.240 nan 0.000 0.509 43 F N 3.710 123.645 119.950 -0.025 0.000 2.450 43 F HA 0.349 4.876 4.527 0.000 0.000 0.339 43 F C -1.165 174.621 175.800 -0.022 0.000 1.146 43 F CA -2.417 55.562 58.000 -0.034 0.000 1.267 43 F CB -0.259 38.709 39.000 -0.054 0.000 1.178 43 F HN 0.316 nan 8.300 nan 0.000 0.585 44 P HA 0.168 nan 4.420 nan 0.000 0.267 44 P C -0.343 177.011 177.300 0.090 0.000 1.205 44 P CA -0.283 62.873 63.100 0.094 0.000 0.765 44 P CB 0.183 31.926 31.700 0.071 0.000 0.828 45 R N 1.944 122.482 120.500 0.064 0.000 2.522 45 R HA 0.411 4.751 4.340 0.000 0.000 0.284 45 R C 0.371 176.693 176.300 0.038 0.000 1.032 45 R CA -0.076 56.053 56.100 0.048 0.000 1.049 45 R CB -0.651 29.673 30.300 0.039 0.000 0.956 45 R HN 0.638 nan 8.270 nan 0.000 0.422 46 S N 2.623 118.341 115.700 0.031 0.000 2.627 46 S HA 0.703 5.173 4.470 0.000 0.000 0.283 46 S C -2.654 171.959 174.600 0.022 0.000 1.127 46 S CA -1.123 57.092 58.200 0.025 0.000 0.863 46 S CB 2.232 65.446 63.200 0.023 0.000 1.121 46 S HN 0.698 nan 8.310 nan 0.000 0.479 47 P HA 0.297 nan 4.420 nan 0.000 0.271 47 P C -0.392 176.921 177.300 0.022 0.000 1.216 47 P CA 0.004 63.116 63.100 0.020 0.000 0.776 47 P CB 0.084 31.795 31.700 0.018 0.000 0.881 48 N N -1.274 117.440 118.700 0.023 0.000 2.725 48 N HA -0.131 4.609 4.740 0.000 0.000 0.249 48 N C -0.195 175.334 175.510 0.032 0.000 1.103 48 N CA 1.290 54.356 53.050 0.027 0.000 0.707 48 N CB -1.854 36.647 38.487 0.024 0.000 1.043 48 N HN 0.628 nan 8.380 nan 0.000 0.553 49 T N -2.894 111.678 114.554 0.030 0.000 2.918 49 T HA 0.584 4.934 4.350 0.000 0.000 0.286 49 T C 0.145 174.869 174.700 0.040 0.000 1.026 49 T CA -0.811 61.307 62.100 0.031 0.000 1.031 49 T CB 2.789 71.663 68.868 0.010 0.000 1.046 49 T HN 0.297 nan 8.240 nan 0.000 0.479 50 C N 2.366 121.703 119.300 0.061 0.000 2.408 50 C HA 0.853 5.313 4.460 0.000 0.000 0.321 50 C C -0.093 174.908 174.990 0.018 0.000 1.245 50 C CA -0.036 59.031 59.018 0.083 0.000 1.523 50 C CB 0.310 28.153 27.740 0.173 0.000 2.178 50 C HN 1.177 nan 8.230 nan 0.000 0.488 51 T N 3.583 118.082 114.554 -0.092 0.000 2.916 51 T HA 0.807 5.157 4.350 0.000 0.000 0.298 51 T C -0.488 174.003 174.700 -0.348 0.000 1.031 51 T CA 0.110 62.020 62.100 -0.317 0.000 0.993 51 T CB 1.234 70.015 68.868 -0.145 0.000 1.045 51 T HN 1.360 nan 8.240 nan 0.000 0.454 52 S N 3.952 119.230 115.700 -0.702 0.000 2.790 52 S HA 0.839 5.309 4.470 0.000 0.000 0.292 52 S C -1.716 172.714 174.600 -0.283 0.000 1.197 52 S CA -0.944 57.068 58.200 -0.314 0.000 0.851 52 S CB 1.355 64.499 63.200 -0.093 0.000 1.217 52 S HN 0.874 nan 8.310 nan 0.000 0.526 53 L N 0.459 121.605 121.223 -0.128 0.000 2.431 53 L HA 0.780 5.120 4.340 0.000 0.000 0.266 53 L C -2.175 174.648 176.870 -0.079 0.000 0.978 53 L CA -0.884 53.836 54.840 -0.201 0.000 0.822 53 L CB 1.602 43.288 42.059 -0.621 0.000 1.310 53 L HN 0.774 nan 8.230 nan 0.000 0.409 54 I N 4.270 124.843 120.570 0.004 0.000 2.433 54 I HA 0.700 4.871 4.170 0.000 0.000 0.292 54 I C -0.062 176.091 176.117 0.060 0.000 1.001 54 I CA -0.086 61.264 61.300 0.082 0.000 1.119 54 I CB 1.981 40.073 38.000 0.153 0.000 1.289 54 I HN 0.620 nan 8.210 nan 0.000 0.438 55 A N 5.458 128.337 122.820 0.097 0.000 2.324 55 A HA 0.739 5.059 4.320 0.000 0.000 0.330 55 A C -0.984 176.719 177.584 0.198 0.000 1.165 55 A CA -0.353 51.755 52.037 0.119 0.000 0.813 55 A CB 0.801 19.868 19.000 0.111 0.000 1.197 55 A HN 0.780 nan 8.150 nan 0.000 0.484 56 H N 1.925 121.049 119.070 0.090 0.000 2.966 56 H HA 0.303 4.859 4.556 0.000 0.000 0.347 56 H C -0.859 174.533 175.328 0.107 0.000 1.048 56 H CA -0.548 55.551 56.048 0.086 0.000 1.295 56 H CB 1.177 30.987 29.762 0.080 0.000 1.744 56 H HN 0.788 nan 8.280 nan 0.000 0.513 57 R N 3.301 123.654 120.500 -0.245 0.000 2.265 57 R HA 0.380 4.720 4.340 0.000 0.000 0.314 57 R C -0.695 175.586 176.300 -0.032 0.000 1.053 57 R CA -0.703 55.363 56.100 -0.058 0.000 0.931 57 R CB 1.424 31.638 30.300 -0.144 0.000 1.024 57 R HN 0.130 nan 8.270 nan 0.000 0.457 58 V N 2.348 122.353 119.914 0.151 0.000 2.540 58 V HA 0.066 4.186 4.120 0.000 0.000 0.302 58 V C -0.181 176.011 176.094 0.162 0.000 1.035 58 V CA -0.680 61.712 62.300 0.153 0.000 0.873 58 V CB 1.934 33.861 31.823 0.175 0.000 0.992 58 V HN 0.690 nan 8.190 nan 0.000 0.428 59 D N 3.530 123.992 120.400 0.103 0.000 2.801 59 D HA 0.562 5.203 4.640 0.000 0.000 0.232 59 D C 0.095 176.453 176.300 0.097 0.000 1.128 59 D CA 0.494 54.554 54.000 0.100 0.000 1.003 59 D CB 0.124 40.950 40.800 0.043 0.000 1.110 59 D HN 0.855 nan 8.370 nan 0.000 0.477 60 A N 1.465 124.350 122.820 0.109 0.000 2.594 60 A HA 0.624 4.944 4.320 0.000 0.000 0.295 60 A C -2.803 174.787 177.584 0.010 0.000 1.071 60 A CA -1.344 50.724 52.037 0.051 0.000 0.685 60 A CB 1.439 20.467 19.000 0.047 0.000 1.285 60 A HN 0.059 nan 8.150 nan 0.000 0.405 61 P HA 0.310 nan 4.420 nan 0.000 0.272 61 P C 0.910 178.088 177.300 -0.203 0.000 1.223 61 P CA 0.546 63.546 63.100 -0.166 0.000 0.784 61 P CB 1.127 32.649 31.700 -0.298 0.000 0.923 62 A N 2.614 125.356 122.820 -0.130 0.000 1.908 62 A HA -0.247 4.073 4.320 0.000 0.000 0.218 62 A C 2.169 179.758 177.584 0.008 0.000 1.181 62 A CA 1.928 53.934 52.037 -0.053 0.000 0.627 62 A CB -2.038 16.919 19.000 -0.071 0.000 0.818 62 A HN 0.826 nan 8.150 nan 0.000 0.445 63 H N -1.187 117.921 119.070 0.063 0.000 2.387 63 H HA -0.045 4.511 4.556 0.000 0.000 0.299 63 H C 2.108 177.486 175.328 0.085 0.000 1.099 63 H CA 1.566 57.675 56.048 0.102 0.000 1.315 63 H CB -0.639 29.157 29.762 0.056 0.000 1.380 63 H HN 0.410 nan 8.280 nan 0.000 0.513 64 A N 1.771 124.479 122.820 -0.186 0.000 1.898 64 A HA -0.023 4.297 4.320 0.000 0.000 0.216 64 A C 2.709 180.313 177.584 0.034 0.000 1.181 64 A CA 1.354 53.370 52.037 -0.035 0.000 0.620 64 A CB -0.664 18.291 19.000 -0.076 0.000 0.819 64 A HN 0.414 nan 8.150 nan 0.000 0.442 65 I N -1.936 118.687 120.570 0.088 0.000 2.233 65 I HA -0.241 3.929 4.170 0.000 0.000 0.243 65 I C 2.504 178.728 176.117 0.179 0.000 1.093 65 I CA 1.179 62.583 61.300 0.173 0.000 1.380 65 I CB -0.408 37.669 38.000 0.130 0.000 1.067 65 I HN 0.709 nan 8.210 nan 0.000 0.413 66 W N 2.084 123.370 121.300 -0.025 0.000 2.350 66 W HA -0.291 4.369 4.660 0.000 0.000 0.289 66 W C 2.871 179.352 176.519 -0.064 0.000 1.215 66 W CA 1.441 58.772 57.345 -0.022 0.000 1.236 66 W CB -0.175 29.279 29.460 -0.011 0.000 1.130 66 W HN -0.014 nan 8.180 nan 0.000 0.541 67 R N 0.533 120.898 120.500 -0.224 0.000 2.133 67 R HA -0.239 4.101 4.340 0.000 0.000 0.247 67 R C 1.822 177.770 176.300 -0.587 0.000 1.151 67 R CA 2.244 58.044 56.100 -0.501 0.000 0.971 67 R CB -1.483 28.448 30.300 -0.615 0.000 0.866 67 R HN 0.414 nan 8.270 nan 0.000 0.447 68 F N -1.048 118.825 119.950 -0.129 0.000 2.317 68 F HA 0.228 4.755 4.527 0.000 0.000 0.290 68 F C 2.508 178.261 175.800 -0.078 0.000 1.075 68 F CA 0.570 58.520 58.000 -0.083 0.000 1.380 68 F CB -0.776 38.184 39.000 -0.067 0.000 1.093 68 F HN -0.105 nan 8.300 nan 0.000 0.524 69 V N 1.841 121.748 119.914 -0.012 0.000 2.332 69 V HA -0.302 3.818 4.120 0.000 0.000 0.248 69 V C 2.498 178.501 176.094 -0.151 0.000 1.055 69 V CA 2.343 64.662 62.300 0.032 0.000 1.038 69 V CB -0.900 31.027 31.823 0.174 0.000 0.651 69 V HN 0.370 nan 8.190 nan 0.000 0.450 70 R N 0.608 120.661 120.500 -0.745 0.000 2.235 70 R HA -0.085 4.255 4.340 0.000 0.000 0.213 70 R C 0.855 176.973 176.300 -0.303 0.000 1.059 70 R CA 1.269 56.841 56.100 -0.881 0.000 0.997 70 R CB -0.484 28.850 30.300 -1.611 0.000 0.884 70 R HN 0.371 nan 8.270 nan 0.000 0.462 71 D N 1.123 121.426 120.400 -0.163 0.000 2.600 71 D HA -0.054 4.586 4.640 0.000 0.000 0.226 71 D C 0.159 176.483 176.300 0.040 0.000 1.119 71 D CA -0.418 53.559 54.000 -0.039 0.000 1.051 71 D CB -0.307 40.495 40.800 0.003 0.000 1.106 71 D HN 0.200 nan 8.370 nan 0.000 0.491 72 F N 1.994 121.892 119.950 -0.086 0.000 2.250 72 F HA -0.144 4.383 4.527 0.000 0.000 0.301 72 F C 1.976 177.722 175.800 -0.090 0.000 1.077 72 F CA 1.264 59.214 58.000 -0.083 0.000 1.348 72 F CB 0.234 39.198 39.000 -0.060 0.000 1.040 72 F HN 0.328 nan 8.300 nan 0.000 0.509 73 A N -0.796 121.997 122.820 -0.044 0.000 2.169 73 A HA 0.052 4.372 4.320 0.000 0.000 0.212 73 A C 0.811 178.310 177.584 -0.141 0.000 1.153 73 A CA 0.613 52.583 52.037 -0.111 0.000 0.756 73 A CB -0.356 18.636 19.000 -0.013 0.000 0.813 73 A HN 0.401 nan 8.150 nan 0.000 0.471 74 N N -0.154 118.474 118.700 -0.121 0.000 2.679 74 N HA 0.147 4.887 4.740 0.000 0.000 0.302 74 N C -2.407 173.033 175.510 -0.117 0.000 1.941 74 N CA -0.862 52.132 53.050 -0.093 0.000 0.875 74 N CB 1.071 39.548 38.487 -0.018 0.000 1.278 74 N HN 0.214 nan 8.380 nan 0.000 0.490 75 P HA -0.143 nan 4.420 nan 0.000 0.220 75 P C 0.756 177.849 177.300 -0.346 0.000 1.148 75 P CA 1.186 64.093 63.100 -0.321 0.000 0.803 75 P CB -0.035 31.425 31.700 -0.399 0.000 0.782 76 N N -0.386 118.178 118.700 -0.226 0.000 2.609 76 N HA -0.121 4.619 4.740 0.000 0.000 0.190 76 N C 1.505 176.932 175.510 -0.138 0.000 1.157 76 N CA 0.527 53.468 53.050 -0.182 0.000 0.918 76 N CB -0.424 37.990 38.487 -0.122 0.000 0.978 76 N HN -0.036 nan 8.380 nan 0.000 0.448 77 K N -0.276 120.070 120.400 -0.091 0.000 2.148 77 K HA -0.109 4.211 4.320 0.000 0.000 0.204 77 K C 0.877 177.447 176.600 -0.050 0.000 1.050 77 K CA 1.377 57.655 56.287 -0.016 0.000 0.942 77 K CB -0.116 32.475 32.500 0.152 0.000 0.724 77 K HN 0.730 nan 8.250 nan 0.000 0.446 78 Y N -3.181 117.007 120.300 -0.187 0.000 2.438 78 Y HA 0.422 4.972 4.550 0.000 0.000 0.274 78 Y C -0.297 175.427 175.900 -0.295 0.000 1.085 78 Y CA -0.880 57.070 58.100 -0.250 0.000 1.199 78 Y CB 0.254 38.574 38.460 -0.232 0.000 1.317 78 Y HN -0.357 nan 8.280 nan 0.000 0.545 79 K N 2.391 122.363 120.400 -0.713 0.000 2.218 79 K HA 0.168 4.488 4.320 0.000 0.000 0.276 79 K C -0.785 175.607 176.600 -0.347 0.000 1.022 79 K CA -0.599 55.335 56.287 -0.587 0.000 0.946 79 K CB 0.469 32.631 32.500 -0.564 0.000 1.000 79 K HN 0.209 nan 8.250 nan 0.000 0.468 80 H N 1.812 120.750 119.070 -0.220 0.000 2.562 80 H HA 0.087 4.643 4.556 0.000 0.000 0.352 80 H C 0.337 175.559 175.328 -0.177 0.000 1.125 80 H CA -0.146 55.678 56.048 -0.372 0.000 1.379 80 H CB 0.343 29.727 29.762 -0.630 0.000 1.464 80 H HN 0.621 nan 8.280 nan 0.000 0.563 81 F N -1.523 118.461 119.950 0.057 0.000 2.699 81 F HA -0.215 4.312 4.527 0.000 0.000 0.343 81 F C 0.067 175.845 175.800 -0.036 0.000 0.633 81 F CA -0.084 57.914 58.000 -0.004 0.000 1.365 81 F CB -1.487 37.513 39.000 -0.001 0.000 1.795 81 F HN 0.328 nan 8.300 nan 0.000 0.304 82 I N 0.874 121.477 120.570 0.055 0.000 2.363 82 I HA 0.053 4.223 4.170 0.000 0.000 0.292 82 I C 1.384 177.491 176.117 -0.017 0.000 1.075 82 I CA 0.194 61.488 61.300 -0.010 0.000 1.333 82 I CB 0.926 38.875 38.000 -0.085 0.000 1.415 82 I HN 0.078 nan 8.210 nan 0.000 0.502 83 K N 5.104 125.500 120.400 -0.007 0.000 2.116 83 K HA 0.024 4.344 4.320 0.000 0.000 0.203 83 K C 0.804 177.386 176.600 -0.031 0.000 1.052 83 K CA 1.161 57.441 56.287 -0.012 0.000 0.952 83 K CB 0.178 32.675 32.500 -0.004 0.000 0.729 83 K HN 0.922 nan 8.250 nan 0.000 0.446 84 S N -2.357 113.317 115.700 -0.044 0.000 2.565 84 S HA 0.458 4.928 4.470 0.000 0.000 0.274 84 S C -1.215 173.338 174.600 -0.078 0.000 1.144 84 S CA -0.643 57.524 58.200 -0.055 0.000 0.849 84 S CB 1.145 64.321 63.200 -0.041 0.000 1.103 84 S HN 0.332 nan 8.310 nan 0.000 0.455 85 C N 2.922 122.168 119.300 -0.089 0.000 2.481 85 C HA 0.906 5.366 4.460 0.000 0.000 0.324 85 C C -0.518 174.417 174.990 -0.092 0.000 1.170 85 C CA 0.426 59.373 59.018 -0.119 0.000 1.361 85 C CB 0.362 27.997 27.740 -0.174 0.000 1.977 85 C HN 1.210 nan 8.230 nan 0.000 0.459 86 T N 4.830 119.335 114.554 -0.081 0.000 2.861 86 T HA 0.568 4.918 4.350 0.000 0.000 0.287 86 T C -0.564 174.110 174.700 -0.043 0.000 1.003 86 T CA -0.669 61.400 62.100 -0.052 0.000 0.977 86 T CB 1.098 69.946 68.868 -0.032 0.000 0.996 86 T HN 0.518 nan 8.240 nan 0.000 0.448 87 I N 3.582 124.139 120.570 -0.020 0.000 2.471 87 I HA 0.225 4.395 4.170 0.000 0.000 0.286 87 I C 1.441 177.572 176.117 0.023 0.000 1.079 87 I CA -0.292 61.018 61.300 0.016 0.000 1.398 87 I CB 0.987 39.010 38.000 0.038 0.000 1.403 87 I HN 0.699 nan 8.210 nan 0.000 0.530 88 R N 4.104 124.627 120.500 0.038 0.000 2.140 88 R HA 0.111 4.451 4.340 0.000 0.000 0.213 88 R C 1.018 177.340 176.300 0.038 0.000 1.059 88 R CA 0.775 56.895 56.100 0.034 0.000 1.000 88 R CB 0.334 30.657 30.300 0.038 0.000 0.910 88 R HN 0.497 nan 8.270 nan 0.000 0.455 89 V N 0.431 120.376 119.914 0.051 0.000 4.535 89 V HA 0.105 4.225 4.120 0.000 0.000 0.173 89 V C 0.425 176.542 176.094 0.039 0.000 1.036 89 V CA -0.184 62.142 62.300 0.044 0.000 1.412 89 V CB -0.288 31.563 31.823 0.047 0.000 1.991 89 V HN 0.098 nan 8.190 nan 0.000 0.469 97 I N 3.543 124.124 120.570 0.019 0.000 2.576 97 I HA 0.461 4.631 4.170 0.000 0.000 0.288 97 I C 0.753 176.859 176.117 -0.018 0.000 1.126 97 I CA 0.929 62.240 61.300 0.019 0.000 1.362 97 I CB -1.039 36.990 38.000 0.048 0.000 1.419 97 I HN 0.667 nan 8.210 nan 0.000 0.533 98 K N 4.846 125.220 120.400 -0.044 0.000 2.367 98 K HA 0.667 4.987 4.320 0.000 0.000 0.272 98 K C -0.691 175.849 176.600 -0.100 0.000 1.046 98 K CA -0.594 55.658 56.287 -0.058 0.000 0.895 98 K CB 0.548 33.034 32.500 -0.024 0.000 1.512 98 K HN 0.114 nan 8.250 nan 0.000 0.433 99 V N 1.250 121.117 119.914 -0.079 0.000 2.617 99 V HA 0.368 4.488 4.120 0.000 0.000 0.304 99 V C 1.854 177.911 176.094 -0.061 0.000 1.040 99 V CA 2.130 64.381 62.300 -0.083 0.000 1.149 99 V CB 0.241 32.038 31.823 -0.042 0.000 0.914 99 V HN 1.934 nan 8.190 nan 0.000 0.487 100 G N 3.682 112.443 108.800 -0.065 0.000 2.232 100 G HA2 -0.232 3.728 3.960 0.000 0.000 0.226 100 G HA3 -0.232 3.728 3.960 0.000 0.000 0.226 100 G C 0.373 175.267 174.900 -0.011 0.000 0.996 100 G CA -0.007 45.080 45.100 -0.022 0.000 0.626 100 G HN 0.763 nan 8.290 nan 0.000 0.509 101 T N 2.201 116.726 114.554 -0.047 0.000 2.871 101 T HA 0.401 4.751 4.350 0.000 0.000 0.296 101 T C 0.725 175.493 174.700 0.112 0.000 0.998 101 T CA 0.586 62.696 62.100 0.015 0.000 1.162 101 T CB 0.651 69.514 68.868 -0.009 0.000 0.947 101 T HN 0.341 nan 8.240 nan 0.000 0.536 102 I N 4.607 125.271 120.570 0.156 0.000 2.392 102 I HA 0.489 4.659 4.170 0.000 0.000 0.295 102 I C 0.602 176.842 176.117 0.205 0.000 0.985 102 I CA -0.867 60.548 61.300 0.192 0.000 1.221 102 I CB 1.315 39.384 38.000 0.114 0.000 1.366 102 I HN 0.613 nan 8.210 nan 0.000 0.467 103 R N 4.507 125.121 120.500 0.190 0.000 2.854 103 R HA 0.618 4.958 4.340 0.000 0.000 0.271 103 R C -1.207 175.076 176.300 -0.028 0.000 0.994 103 R CA -0.868 55.242 56.100 0.018 0.000 0.945 103 R CB 2.208 32.376 30.300 -0.219 0.000 1.194 103 R HN 0.514 nan 8.270 nan 0.000 0.476 104 E N 1.671 121.837 120.200 -0.056 0.000 2.145 104 E HA 0.288 4.638 4.350 0.000 0.000 0.270 104 E C -1.497 175.046 176.600 -0.094 0.000 0.906 104 E CA -0.873 55.495 56.400 -0.053 0.000 0.761 104 E CB 2.375 32.058 29.700 -0.029 0.000 1.116 104 E HN 0.397 nan 8.360 nan 0.000 0.408 105 V N 3.259 123.114 119.914 -0.098 0.000 2.555 105 V HA 0.589 4.709 4.120 0.000 0.000 0.302 105 V C -0.822 175.232 176.094 -0.066 0.000 1.038 105 V CA -0.364 61.870 62.300 -0.110 0.000 0.887 105 V CB 1.899 33.624 31.823 -0.163 0.000 0.991 105 V HN 0.681 nan 8.190 nan 0.000 0.434 106 S N 5.507 121.174 115.700 -0.055 0.000 2.449 106 S HA 0.859 5.330 4.470 0.000 0.000 0.310 106 S C -0.500 174.087 174.600 -0.023 0.000 1.096 106 S CA -0.037 58.143 58.200 -0.033 0.000 1.095 106 S CB 0.897 64.082 63.200 -0.026 0.000 1.007 106 S HN 1.817 nan 8.310 nan 0.000 0.474 107 V N 3.461 123.367 119.914 -0.013 0.000 2.547 107 V HA 0.811 4.931 4.120 0.000 0.000 0.299 107 V C 0.313 176.417 176.094 0.017 0.000 1.040 107 V CA -1.135 61.173 62.300 0.013 0.000 0.913 107 V CB 1.710 33.533 31.823 0.001 0.000 0.992 107 V HN 1.196 nan 8.190 nan 0.000 0.449 108 V N 3.464 123.415 119.914 0.063 0.000 2.567 108 V HA 0.932 5.052 4.120 0.000 0.000 0.289 108 V C 0.355 176.431 176.094 -0.030 0.000 1.049 108 V CA 0.246 62.573 62.300 0.045 0.000 0.969 108 V CB 0.507 32.387 31.823 0.095 0.000 0.995 108 V HN 1.682 nan 8.190 nan 0.000 0.471 109 S N 2.418 118.076 115.700 -0.070 0.000 3.144 109 S HA 0.701 5.171 4.470 0.000 0.000 0.325 109 S C 1.205 175.758 174.600 -0.079 0.000 1.161 109 S CA -0.069 58.045 58.200 -0.144 0.000 0.920 109 S CB 0.844 63.948 63.200 -0.160 0.000 1.340 109 S HN 1.321 nan 8.310 nan 0.000 0.681 110 G N 0.768 109.515 108.800 -0.088 0.000 2.459 110 G HA2 0.049 4.009 3.960 0.000 0.000 0.217 110 G HA3 0.049 4.009 3.960 0.000 0.000 0.217 110 G C 0.672 175.545 174.900 -0.046 0.000 1.183 110 G CA 1.446 46.511 45.100 -0.057 0.000 0.776 110 G HN 0.866 nan 8.290 nan 0.000 0.552 111 L N -0.525 120.665 121.223 -0.055 0.000 2.456 111 L HA 0.531 4.871 4.340 0.000 0.000 0.257 111 L C -2.197 174.653 176.870 -0.034 0.000 1.162 111 L CA -2.425 52.389 54.840 -0.043 0.000 0.808 111 L CB -0.589 41.440 42.059 -0.049 0.000 1.136 111 L HN -0.136 nan 8.230 nan 0.000 0.466 112 P HA -0.015 nan 4.420 nan 0.000 0.266 112 P C -0.390 176.898 177.300 -0.020 0.000 1.180 112 P CA 0.048 63.136 63.100 -0.019 0.000 0.765 112 P CB 0.100 31.789 31.700 -0.017 0.000 0.806 113 A N 3.081 125.893 122.820 -0.013 0.000 2.591 113 A HA 0.243 4.563 4.320 0.000 0.000 0.244 113 A C 0.821 178.395 177.584 -0.016 0.000 1.031 113 A CA 0.587 52.617 52.037 -0.012 0.000 0.767 113 A CB -0.791 18.205 19.000 -0.007 0.000 0.942 113 A HN 0.599 nan 8.150 nan 0.000 0.514 114 S N 1.827 117.515 115.700 -0.020 0.000 2.503 114 S HA 0.722 5.192 4.470 0.000 0.000 0.301 114 S C -0.095 174.494 174.600 -0.018 0.000 1.087 114 S CA 0.053 58.241 58.200 -0.020 0.000 1.042 114 S CB 1.529 64.714 63.200 -0.025 0.000 1.043 114 S HN 1.573 nan 8.310 nan 0.000 0.489 115 T N 0.030 114.576 114.554 -0.014 0.000 2.875 115 T HA 0.712 5.062 4.350 0.000 0.000 0.284 115 T C -0.059 174.638 174.700 -0.005 0.000 0.995 115 T CA -0.532 61.559 62.100 -0.014 0.000 1.060 115 T CB 0.967 69.828 68.868 -0.012 0.000 0.967 115 T HN 1.166 nan 8.240 nan 0.000 0.476 116 S N 1.622 117.319 115.700 -0.005 0.000 2.526 116 S HA 0.642 5.112 4.470 0.000 0.000 0.293 116 S C -0.367 174.247 174.600 0.024 0.000 1.092 116 S CA -0.835 57.375 58.200 0.018 0.000 0.980 116 S CB 1.397 64.614 63.200 0.028 0.000 1.048 116 S HN 1.429 nan 8.310 nan 0.000 0.483 117 V N 1.397 121.341 119.914 0.051 0.000 2.398 117 V HA 0.690 4.810 4.120 0.000 0.000 0.286 117 V C -0.882 175.283 176.094 0.118 0.000 1.026 117 V CA -0.174 62.164 62.300 0.063 0.000 0.868 117 V CB 0.921 32.777 31.823 0.054 0.000 0.982 117 V HN 1.034 nan 8.190 nan 0.000 0.443 118 E N 5.594 125.878 120.200 0.139 0.000 2.272 118 E HA 0.527 4.877 4.350 0.000 0.000 0.269 118 E C -1.139 175.666 176.600 0.342 0.000 0.877 118 E CA -0.585 55.968 56.400 0.255 0.000 0.755 118 E CB 3.018 32.832 29.700 0.189 0.000 1.192 118 E HN 0.831 nan 8.360 nan 0.000 0.422 119 I N 3.451 124.239 120.570 0.363 0.000 2.404 119 I HA 0.243 4.413 4.170 0.000 0.000 0.293 119 I C -1.063 175.202 176.117 0.247 0.000 0.992 119 I CA -1.166 60.297 61.300 0.273 0.000 1.149 119 I CB 0.945 39.039 38.000 0.157 0.000 1.315 119 I HN 0.421 nan 8.210 nan 0.000 0.446 120 L N 7.881 129.050 121.223 -0.090 0.000 2.418 120 L HA 0.185 4.525 4.340 0.000 0.000 0.274 120 L C 0.690 177.500 176.870 -0.099 0.000 1.135 120 L CA 0.924 55.545 54.840 -0.364 0.000 0.870 120 L CB 0.378 41.849 42.059 -0.980 0.000 1.154 120 L HN 0.700 nan 8.230 nan 0.000 0.462 121 E N 3.161 123.366 120.200 0.008 0.000 2.244 121 E HA 0.168 4.518 4.350 0.000 0.000 0.196 121 E C -0.539 176.065 176.600 0.006 0.000 0.939 121 E CA 0.288 56.702 56.400 0.022 0.000 0.884 121 E CB 0.667 30.402 29.700 0.059 0.000 0.850 121 E HN 0.438 nan 8.360 nan 0.000 0.481 122 V N 1.679 121.604 119.914 0.018 0.000 2.709 122 V HA 0.356 4.476 4.120 0.000 0.000 0.308 122 V C -1.233 174.886 176.094 0.042 0.000 1.062 122 V CA -0.848 61.462 62.300 0.018 0.000 0.901 122 V CB 2.405 34.236 31.823 0.013 0.000 1.003 122 V HN 0.060 nan 8.190 nan 0.000 0.425 123 L N 3.618 124.870 121.223 0.049 0.000 2.529 123 L HA 0.578 4.918 4.340 0.000 0.000 0.258 123 L C -1.030 175.917 176.870 0.128 0.000 1.032 123 L CA 0.133 55.052 54.840 0.131 0.000 0.899 123 L CB 1.284 43.386 42.059 0.073 0.000 1.174 123 L HN 0.696 nan 8.230 nan 0.000 0.458 124 D N 2.817 123.278 120.400 0.101 0.000 2.427 124 D HA 0.180 4.820 4.640 0.000 0.000 0.226 124 D C 0.579 176.832 176.300 -0.078 0.000 1.076 124 D CA -0.119 53.864 54.000 -0.028 0.000 0.849 124 D CB 1.388 42.094 40.800 -0.156 0.000 1.052 124 D HN 0.513 nan 8.370 nan 0.000 0.515 125 E N 2.499 122.718 120.200 0.032 0.000 2.216 125 E HA -0.121 4.229 4.350 0.000 0.000 0.192 125 E C 1.578 178.061 176.600 -0.195 0.000 0.988 125 E CA 0.870 57.314 56.400 0.073 0.000 0.834 125 E CB 0.250 30.056 29.700 0.177 0.000 0.772 125 E HN 0.769 nan 8.360 nan 0.000 0.479 126 E N 2.027 122.118 120.200 -0.182 0.000 2.060 126 E HA -0.069 4.281 4.350 0.000 0.000 0.189 126 E C 1.808 178.234 176.600 -0.290 0.000 0.974 126 E CA 0.840 57.124 56.400 -0.194 0.000 0.808 126 E CB -0.418 29.208 29.700 -0.123 0.000 0.768 126 E HN 0.130 nan 8.360 nan 0.000 0.453 127 K N -0.809 119.396 120.400 -0.325 0.000 2.418 127 K HA 0.127 4.447 4.320 0.000 0.000 0.195 127 K C 0.011 176.297 176.600 -0.523 0.000 1.035 127 K CA 0.275 56.346 56.287 -0.361 0.000 1.003 127 K CB 0.310 32.605 32.500 -0.341 0.000 0.793 127 K HN 0.190 nan 8.250 nan 0.000 0.494 128 R N 0.743 120.732 120.500 -0.853 0.000 3.209 128 R HA -0.156 4.184 4.340 0.000 0.000 0.252 128 R C -1.021 174.725 176.300 -0.923 0.000 0.958 128 R CA 0.407 55.570 56.100 -1.562 0.000 0.651 128 R CB -2.167 27.431 30.300 -1.169 0.000 1.142 128 R HN 0.215 nan 8.270 nan 0.000 0.441 129 I N 1.184 121.404 120.570 -0.584 0.000 2.436 129 I HA 0.412 4.582 4.170 0.000 0.000 0.289 129 I C -0.174 176.075 176.117 0.220 0.000 1.010 129 I CA -0.874 60.347 61.300 -0.131 0.000 1.098 129 I CB 1.884 39.711 38.000 -0.289 0.000 1.266 129 I HN 0.111 nan 8.210 nan 0.000 0.434 130 L N 5.623 127.062 121.223 0.361 0.000 2.365 130 L HA 0.677 5.017 4.340 0.000 0.000 0.273 130 L C -0.879 176.153 176.870 0.270 0.000 1.000 130 L CA 0.140 55.190 54.840 0.350 0.000 0.819 130 L CB 1.728 44.035 42.059 0.413 0.000 1.284 130 L HN 0.585 nan 8.230 nan 0.000 0.418 131 S N 4.322 120.156 115.700 0.223 0.000 2.547 131 S HA 0.745 5.215 4.470 0.000 0.000 0.281 131 S C -1.054 173.714 174.600 0.279 0.000 1.118 131 S CA -0.510 57.803 58.200 0.188 0.000 0.947 131 S CB 1.525 64.763 63.200 0.063 0.000 1.053 131 S HN 0.552 nan 8.310 nan 0.000 0.482 132 F N 0.187 120.247 119.950 0.184 0.000 2.675 132 F HA 0.845 5.372 4.527 0.000 0.000 0.324 132 F C -0.729 175.183 175.800 0.187 0.000 1.106 132 F CA -1.262 56.862 58.000 0.205 0.000 0.970 132 F CB 1.362 40.599 39.000 0.395 0.000 1.385 132 F HN 0.570 nan 8.300 nan 0.000 0.489 133 R N 1.478 122.175 120.500 0.328 0.000 2.651 133 R HA 0.673 5.013 4.340 0.000 0.000 0.278 133 R C -2.229 174.274 176.300 0.339 0.000 1.010 133 R CA -0.776 55.430 56.100 0.176 0.000 0.896 133 R CB 2.423 32.794 30.300 0.118 0.000 1.211 133 R HN 0.762 nan 8.270 nan 0.000 0.456 134 V N 5.701 125.792 119.914 0.294 0.000 2.488 134 V HA 0.092 4.212 4.120 0.000 0.000 0.277 134 V C 0.857 177.055 176.094 0.174 0.000 1.046 134 V CA -0.304 62.160 62.300 0.273 0.000 0.986 134 V CB 1.319 33.304 31.823 0.270 0.000 0.989 134 V HN 0.729 nan 8.190 nan 0.000 0.475 135 L N 3.983 125.296 121.223 0.150 0.000 2.253 135 L HA 0.488 4.828 4.340 0.000 0.000 0.205 135 L C 1.034 177.954 176.870 0.083 0.000 1.078 135 L CA 1.324 56.229 54.840 0.107 0.000 0.805 135 L CB -0.640 41.480 42.059 0.101 0.000 0.963 135 L HN 0.860 nan 8.230 nan 0.000 0.459 136 G N -2.498 106.351 108.800 0.082 0.000 2.547 136 G HA2 0.552 4.512 3.960 0.000 0.000 0.291 136 G HA3 0.552 4.512 3.960 0.000 0.000 0.291 136 G C -1.176 173.757 174.900 0.054 0.000 1.471 136 G CA 0.009 45.145 45.100 0.060 0.000 0.798 136 G HN 0.294 nan 8.290 nan 0.000 0.504 137 G N -1.104 107.719 108.800 0.038 0.000 2.387 137 G HA2 0.476 4.436 3.960 0.000 0.000 0.294 137 G HA3 0.476 4.436 3.960 0.000 0.000 0.294 137 G C -0.205 174.703 174.900 0.013 0.000 1.509 137 G CA -0.289 44.826 45.100 0.026 0.000 0.806 137 G HN 0.572 nan 8.290 nan 0.000 0.546 138 E N -0.283 119.918 120.200 0.003 0.000 2.482 138 E HA 0.134 4.484 4.350 0.000 0.000 0.196 138 E C 1.613 178.205 176.600 -0.014 0.000 1.047 138 E CA 0.842 57.239 56.400 -0.006 0.000 0.869 138 E CB -0.193 29.501 29.700 -0.010 0.000 0.836 138 E HN 0.824 nan 8.360 nan 0.000 0.520 139 H N 0.606 119.668 119.070 -0.013 0.000 2.639 139 H HA 0.271 4.827 4.556 0.000 0.000 0.373 139 H C 1.096 176.414 175.328 -0.016 0.000 1.372 139 H CA -0.022 56.013 56.048 -0.023 0.000 1.448 139 H CB 0.352 30.102 29.762 -0.021 0.000 1.544 139 H HN -0.105 nan 8.280 nan 0.000 0.615 140 R N -0.114 120.369 120.500 -0.028 0.000 2.312 140 R HA 0.135 4.475 4.340 0.000 0.000 0.205 140 R C -0.259 176.040 176.300 -0.001 0.000 0.904 140 R CA 0.157 56.244 56.100 -0.022 0.000 1.052 140 R CB -0.184 30.088 30.300 -0.046 0.000 1.014 140 R HN 0.675 nan 8.270 nan 0.000 0.503 141 L N 2.760 123.991 121.223 0.013 0.000 2.302 141 L HA 0.231 4.571 4.340 0.000 0.000 0.285 141 L C -0.655 176.255 176.870 0.067 0.000 1.090 141 L CA -0.314 54.556 54.840 0.050 0.000 0.866 141 L CB 0.583 42.683 42.059 0.069 0.000 1.244 141 L HN -0.042 nan 8.230 nan 0.000 0.435 142 N N 2.839 121.579 118.700 0.066 0.000 2.508 142 N HA 0.326 5.066 4.740 0.000 0.000 0.285 142 N C 0.130 175.693 175.510 0.088 0.000 1.144 142 N CA -0.732 52.361 53.050 0.072 0.000 0.978 142 N CB 0.556 39.073 38.487 0.049 0.000 1.180 142 N HN 0.390 nan 8.380 nan 0.000 0.484 143 N N -0.064 118.691 118.700 0.092 0.000 2.776 143 N HA -0.247 4.493 4.740 0.000 0.000 0.249 143 N C -1.251 174.299 175.510 0.067 0.000 1.111 143 N CA 0.449 53.541 53.050 0.070 0.000 0.711 143 N CB -1.512 36.997 38.487 0.037 0.000 1.065 143 N HN 0.595 nan 8.380 nan 0.000 0.556 144 Y N 1.797 122.088 120.300 -0.014 0.000 2.569 144 Y HA 0.161 4.711 4.550 0.000 0.000 0.332 144 Y C 0.806 176.636 175.900 -0.116 0.000 1.120 144 Y CA 0.410 58.476 58.100 -0.057 0.000 1.416 144 Y CB 0.431 38.877 38.460 -0.023 0.000 1.210 144 Y HN -0.002 nan 8.280 nan 0.000 0.528 145 R N 3.655 123.743 120.500 -0.687 0.000 2.740 145 R HA 0.624 4.964 4.340 0.000 0.000 0.282 145 R C -1.182 174.589 176.300 -0.881 0.000 0.969 145 R CA -1.042 54.689 56.100 -0.616 0.000 0.918 145 R CB 2.092 32.190 30.300 -0.337 0.000 1.175 145 R HN 0.628 nan 8.270 nan 0.000 0.464 146 S N 1.182 116.524 115.700 -0.597 0.000 2.540 146 S HA 0.609 5.079 4.470 0.000 0.000 0.275 146 S C -1.503 173.080 174.600 -0.028 0.000 1.123 146 S CA -0.603 57.378 58.200 -0.365 0.000 0.907 146 S CB 1.734 64.554 63.200 -0.633 0.000 1.081 146 S HN 0.233 nan 8.310 nan 0.000 0.476 147 V N 3.430 123.446 119.914 0.169 0.000 2.623 147 V HA 0.628 4.748 4.120 0.000 0.000 0.304 147 V C -0.530 175.693 176.094 0.214 0.000 1.054 147 V CA -0.518 61.829 62.300 0.078 0.000 0.882 147 V CB 2.039 33.740 31.823 -0.202 0.000 1.002 147 V HN 0.963 nan 8.190 nan 0.000 0.424 148 T N 3.196 117.889 114.554 0.231 0.000 2.861 148 T HA 0.697 5.048 4.350 0.000 0.000 0.287 148 T C -0.373 174.483 174.700 0.260 0.000 1.003 148 T CA -0.589 61.713 62.100 0.336 0.000 0.977 148 T CB 1.720 70.807 68.868 0.365 0.000 0.996 148 T HN 0.878 nan 8.240 nan 0.000 0.448 149 S N 1.103 116.978 115.700 0.291 0.000 2.548 149 S HA 0.787 5.257 4.470 0.000 0.000 0.286 149 S C -0.965 173.713 174.600 0.129 0.000 1.098 149 S CA -0.793 57.500 58.200 0.155 0.000 0.930 149 S CB 1.454 64.745 63.200 0.152 0.000 1.070 149 S HN 0.444 nan 8.310 nan 0.000 0.480 150 V N 3.139 123.074 119.914 0.036 0.000 2.384 150 V HA 0.539 4.659 4.120 0.000 0.000 0.287 150 V C -0.687 175.365 176.094 -0.069 0.000 1.020 150 V CA -0.707 61.615 62.300 0.036 0.000 0.850 150 V CB 1.092 32.966 31.823 0.085 0.000 0.987 150 V HN 0.940 nan 8.190 nan 0.000 0.436 151 N N 3.587 122.256 118.700 -0.052 0.000 2.346 151 N HA 0.381 5.121 4.740 0.000 0.000 0.289 151 N C -0.886 174.439 175.510 -0.309 0.000 1.027 151 N CA -0.579 52.350 53.050 -0.201 0.000 0.864 151 N CB 3.090 41.482 38.487 -0.159 0.000 1.370 151 N HN 0.749 nan 8.380 nan 0.000 0.481 152 E N 1.956 121.882 120.200 -0.456 0.000 2.191 152 E HA 0.426 4.776 4.350 0.000 0.000 0.278 152 E C -1.232 174.939 176.600 -0.714 0.000 0.972 152 E CA -0.388 55.766 56.400 -0.411 0.000 0.804 152 E CB 0.878 30.432 29.700 -0.244 0.000 1.110 152 E HN 0.309 nan 8.360 nan 0.000 0.394 153 F N 2.303 122.012 119.950 -0.402 0.000 2.561 153 F HA 0.476 5.003 4.527 0.000 0.000 0.321 153 F C -0.345 175.268 175.800 -0.311 0.000 1.065 153 F CA -0.941 56.813 58.000 -0.410 0.000 0.934 153 F CB 1.877 40.486 39.000 -0.651 0.000 1.215 153 F HN 0.181 nan 8.300 nan 0.000 0.471 154 V N 3.668 123.608 119.914 0.044 0.000 2.555 154 V HA 0.762 4.882 4.120 0.000 0.000 0.302 154 V C -1.513 174.649 176.094 0.113 0.000 1.038 154 V CA -0.745 61.589 62.300 0.057 0.000 0.887 154 V CB 1.965 33.803 31.823 0.026 0.000 0.991 154 V HN 0.623 nan 8.190 nan 0.000 0.434 155 V N 7.913 127.908 119.914 0.135 0.000 2.459 155 V HA 0.689 4.809 4.120 0.000 0.000 0.295 155 V C -1.202 174.942 176.094 0.084 0.000 1.029 155 V CA -0.509 61.869 62.300 0.130 0.000 0.874 155 V CB 1.615 33.543 31.823 0.175 0.000 0.985 155 V HN 0.775 nan 8.190 nan 0.000 0.438 156 L N 6.117 127.379 121.223 0.065 0.000 2.287 156 L HA 0.768 5.108 4.340 0.000 0.000 0.287 156 L C 0.560 177.453 176.870 0.039 0.000 1.022 156 L CA 0.521 55.389 54.840 0.046 0.000 0.814 156 L CB 1.245 43.327 42.059 0.038 0.000 1.217 156 L HN 0.973 nan 8.230 nan 0.000 0.420 157 E N 1.624 121.843 120.200 0.033 0.000 2.212 157 E HA 0.394 4.744 4.350 0.000 0.000 0.270 157 E C 0.826 177.438 176.600 0.020 0.000 0.956 157 E CA -0.418 55.997 56.400 0.025 0.000 0.825 157 E CB 1.156 30.870 29.700 0.023 0.000 1.167 157 E HN 0.564 nan 8.360 nan 0.000 0.400 158 K N 0.180 120.590 120.400 0.016 0.000 2.077 158 K HA -0.177 4.143 4.320 0.000 0.000 0.213 158 K C 1.018 177.626 176.600 0.013 0.000 1.051 158 K CA 3.164 59.459 56.287 0.013 0.000 0.929 158 K CB -0.255 32.252 32.500 0.011 0.000 0.715 158 K HN 0.818 nan 8.250 nan 0.000 0.451 159 D N -1.703 118.705 120.400 0.013 0.000 2.952 159 D HA 0.447 5.087 4.640 0.000 0.000 0.373 159 D C -0.288 176.020 176.300 0.014 0.000 1.360 159 D CA 0.300 54.308 54.000 0.012 0.000 0.788 159 D CB 0.140 40.946 40.800 0.010 0.000 1.192 159 D HN 0.500 nan 8.370 nan 0.000 0.462 160 K N -0.454 119.956 120.400 0.017 0.000 2.400 160 K HA 0.960 5.280 4.320 0.000 0.000 0.246 160 K C 0.453 177.066 176.600 0.022 0.000 0.995 160 K CA -0.024 56.275 56.287 0.019 0.000 0.840 160 K CB 0.528 33.040 32.500 0.021 0.000 1.293 160 K HN 0.925 nan 8.250 nan 0.000 0.445 161 K N 0.752 121.166 120.400 0.024 0.000 2.180 161 K HA 0.486 4.806 4.320 0.000 0.000 0.251 161 K C 0.564 177.184 176.600 0.033 0.000 1.014 161 K CA 0.251 56.554 56.287 0.026 0.000 0.913 161 K CB -0.257 32.258 32.500 0.026 0.000 1.008 161 K HN 1.337 nan 8.250 nan 0.000 0.490 162 K N 1.338 121.758 120.400 0.034 0.000 2.412 162 K HA 0.219 4.539 4.320 0.000 0.000 0.284 162 K C -0.323 176.309 176.600 0.053 0.000 1.046 162 K CA -0.187 56.125 56.287 0.042 0.000 0.999 162 K CB 0.132 32.653 32.500 0.035 0.000 0.941 162 K HN 0.623 nan 8.250 nan 0.000 0.474 163 R N 1.123 121.666 120.500 0.071 0.000 2.312 163 R HA 0.451 4.791 4.340 0.000 0.000 0.311 163 R C -0.287 176.084 176.300 0.118 0.000 1.004 163 R CA -0.688 55.469 56.100 0.095 0.000 0.902 163 R CB 1.713 32.081 30.300 0.113 0.000 1.073 163 R HN 0.747 nan 8.270 nan 0.000 0.457 164 V N 1.721 121.700 119.914 0.108 0.000 2.513 164 V HA 0.633 4.753 4.120 0.000 0.000 0.299 164 V C -0.777 175.422 176.094 0.174 0.000 1.035 164 V CA -0.956 61.398 62.300 0.089 0.000 0.889 164 V CB 0.918 32.757 31.823 0.027 0.000 0.988 164 V HN 0.812 nan 8.190 nan 0.000 0.440 165 Y N 1.367 121.717 120.300 0.084 0.000 2.669 165 Y HA 0.928 5.478 4.550 0.000 0.000 0.335 165 Y C -0.354 175.630 175.900 0.140 0.000 1.116 165 Y CA -1.056 57.095 58.100 0.085 0.000 1.081 165 Y CB 1.530 40.031 38.460 0.069 0.000 1.297 165 Y HN 0.581 nan 8.280 nan 0.000 0.484 166 S N 0.519 116.346 115.700 0.211 0.000 2.566 166 S HA 0.727 5.197 4.470 0.000 0.000 0.298 166 S C -1.396 173.398 174.600 0.323 0.000 1.083 166 S CA -0.864 57.422 58.200 0.143 0.000 0.978 166 S CB 1.971 65.223 63.200 0.086 0.000 1.073 166 S HN 0.582 nan 8.310 nan 0.000 0.491 167 V N 2.293 122.401 119.914 0.324 0.000 2.417 167 V HA 0.430 4.550 4.120 0.000 0.000 0.291 167 V C -0.506 175.717 176.094 0.214 0.000 1.024 167 V CA -0.635 61.850 62.300 0.308 0.000 0.861 167 V CB 1.576 33.620 31.823 0.368 0.000 0.985 167 V HN 0.699 nan 8.190 nan 0.000 0.436 168 V N 6.859 126.892 119.914 0.198 0.000 2.370 168 V HA 0.452 4.572 4.120 0.000 0.000 0.279 168 V C -0.127 176.059 176.094 0.153 0.000 1.029 168 V CA -0.387 62.016 62.300 0.172 0.000 0.870 168 V CB 1.421 33.346 31.823 0.170 0.000 0.984 168 V HN 0.619 nan 8.190 nan 0.000 0.451 169 L N 4.884 126.177 121.223 0.117 0.000 2.313 169 L HA 0.661 5.001 4.340 0.000 0.000 0.283 169 L C -0.153 176.787 176.870 0.117 0.000 1.013 169 L CA -0.285 54.555 54.840 -0.001 0.000 0.816 169 L CB 1.732 43.628 42.059 -0.270 0.000 1.236 169 L HN 0.663 nan 8.230 nan 0.000 0.419 170 E N 2.553 122.823 120.200 0.116 0.000 2.218 170 E HA 0.524 4.874 4.350 0.000 0.000 0.263 170 E C -1.153 175.584 176.600 0.228 0.000 0.879 170 E CA -0.453 56.098 56.400 0.252 0.000 0.762 170 E CB 1.717 31.583 29.700 0.276 0.000 1.166 170 E HN 0.633 nan 8.360 nan 0.000 0.415 171 S N 3.025 118.933 115.700 0.346 0.000 2.600 171 S HA 0.765 5.235 4.470 0.000 0.000 0.300 171 S C -0.956 173.878 174.600 0.390 0.000 1.087 171 S CA -0.718 57.664 58.200 0.303 0.000 0.965 171 S CB 0.979 64.365 63.200 0.310 0.000 1.089 171 S HN 0.570 nan 8.310 nan 0.000 0.496 172 Y N -0.771 119.598 120.300 0.115 0.000 2.625 172 Y HA 0.818 5.368 4.550 0.000 0.000 0.338 172 Y C -1.370 174.095 175.900 -0.724 0.000 1.123 172 Y CA -1.498 56.352 58.100 -0.417 0.000 1.046 172 Y CB 0.995 39.205 38.460 -0.417 0.000 1.299 172 Y HN 0.870 nan 8.280 nan 0.000 0.464 173 I N 2.133 122.093 120.570 -1.016 0.000 2.689 173 I HA 0.824 4.994 4.170 0.000 0.000 0.299 173 I C -1.729 174.255 176.117 -0.223 0.000 1.059 173 I CA -1.179 59.764 61.300 -0.594 0.000 1.055 173 I CB 2.067 39.620 38.000 -0.745 0.000 1.243 173 I HN 0.759 nan 8.210 nan 0.000 0.425 174 V N 5.607 125.533 119.914 0.019 0.000 3.000 174 V HA 0.386 4.506 4.120 0.000 0.000 0.300 174 V C -1.594 174.554 176.094 0.090 0.000 1.251 174 V CA -0.625 61.745 62.300 0.117 0.000 0.972 174 V CB 2.358 34.359 31.823 0.296 0.000 1.065 174 V HN 0.752 nan 8.190 nan 0.000 0.431 175 D N 4.554 124.998 120.400 0.073 0.000 2.389 175 D HA 0.368 5.008 4.640 0.000 0.000 0.247 175 D C 0.152 176.493 176.300 0.068 0.000 1.128 175 D CA 0.452 54.486 54.000 0.057 0.000 0.884 175 D CB 1.028 41.855 40.800 0.044 0.000 1.194 175 D HN 0.483 nan 8.370 nan 0.000 0.441 176 I N 4.103 124.708 120.570 0.058 0.000 2.436 176 I HA 0.110 4.280 4.170 0.000 0.000 0.289 176 I C -1.797 174.341 176.117 0.035 0.000 1.083 176 I CA -1.684 59.648 61.300 0.054 0.000 1.372 176 I CB 0.268 38.298 38.000 0.050 0.000 1.408 176 I HN 0.063 nan 8.210 nan 0.000 0.516 177 P HA 0.007 nan 4.420 nan 0.000 0.266 177 P C -0.182 177.121 177.300 0.005 0.000 1.193 177 P CA -0.035 63.070 63.100 0.009 0.000 0.770 177 P CB 0.324 32.018 31.700 -0.010 0.000 0.836 178 Q N 1.583 121.384 119.800 0.002 0.000 2.247 178 Q HA 0.360 4.700 4.340 0.000 0.000 0.288 178 Q C 1.472 177.469 176.000 -0.006 0.000 1.079 178 Q CA 0.542 56.346 55.803 0.000 0.000 0.932 178 Q CB -1.049 27.689 28.738 -0.001 0.000 1.133 178 Q HN 0.939 nan 8.270 nan 0.000 0.377 179 G N 1.947 110.745 108.800 -0.004 0.000 2.317 179 G HA2 -0.246 3.714 3.960 0.000 0.000 0.227 179 G HA3 -0.246 3.714 3.960 0.000 0.000 0.227 179 G C 0.503 175.397 174.900 -0.009 0.000 1.042 179 G CA 0.131 45.227 45.100 -0.008 0.000 0.623 179 G HN 0.935 nan 8.290 nan 0.000 0.509 180 N N 1.788 120.483 118.700 -0.009 0.000 2.482 180 N HA 0.502 5.242 4.740 0.000 0.000 0.260 180 N C 0.743 176.259 175.510 0.010 0.000 1.236 180 N CA 0.940 53.986 53.050 -0.007 0.000 0.938 180 N CB 0.883 39.365 38.487 -0.009 0.000 1.128 180 N HN 0.628 nan 8.380 nan 0.000 0.448 181 T N -2.094 112.469 114.554 0.015 0.000 2.881 181 T HA 0.203 4.553 4.350 0.000 0.000 0.278 181 T C 0.951 175.678 174.700 0.044 0.000 0.982 181 T CA -0.658 61.458 62.100 0.027 0.000 0.989 181 T CB 1.422 70.305 68.868 0.025 0.000 1.058 181 T HN 0.403 nan 8.240 nan 0.000 0.529 182 E N 0.733 120.962 120.200 0.048 0.000 2.047 182 E HA -0.139 4.211 4.350 0.000 0.000 0.191 182 E C 2.597 179.244 176.600 0.079 0.000 0.987 182 E CA 1.684 58.122 56.400 0.063 0.000 0.799 182 E CB -0.481 29.250 29.700 0.053 0.000 0.752 182 E HN 0.917 nan 8.360 nan 0.000 0.449 183 E N 1.386 121.625 120.200 0.066 0.000 2.077 183 E HA -0.203 4.147 4.350 0.000 0.000 0.193 183 E C 1.693 178.345 176.600 0.087 0.000 0.989 183 E CA 1.617 58.060 56.400 0.073 0.000 0.800 183 E CB -0.706 29.027 29.700 0.054 0.000 0.746 183 E HN 0.228 nan 8.360 nan 0.000 0.452 184 D N -0.032 120.413 120.400 0.074 0.000 2.117 184 D HA -0.091 4.549 4.640 0.000 0.000 0.198 184 D C 2.182 178.558 176.300 0.126 0.000 0.982 184 D CA 1.898 55.946 54.000 0.079 0.000 0.828 184 D CB -0.682 40.141 40.800 0.039 0.000 0.967 184 D HN 0.441 nan 8.370 nan 0.000 0.464 185 T N 0.655 115.283 114.554 0.124 0.000 2.652 185 T HA -0.198 4.152 4.350 0.000 0.000 0.267 185 T C 1.964 176.804 174.700 0.233 0.000 1.039 185 T CA 1.466 63.674 62.100 0.180 0.000 1.153 185 T CB -0.119 68.838 68.868 0.149 0.000 0.863 185 T HN 0.125 nan 8.240 nan 0.000 0.428 186 R N 0.487 121.112 120.500 0.209 0.000 2.081 186 R HA 0.017 4.357 4.340 0.000 0.000 0.235 186 R C 2.529 178.956 176.300 0.210 0.000 1.131 186 R CA 1.423 57.672 56.100 0.248 0.000 0.960 186 R CB -0.346 30.069 30.300 0.192 0.000 0.856 186 R HN 0.374 nan 8.270 nan 0.000 0.436 187 M N -0.271 119.432 119.600 0.172 0.000 2.117 187 M HA -0.155 4.325 4.480 0.000 0.000 0.262 187 M C 1.787 178.182 176.300 0.159 0.000 1.065 187 M CA 1.606 56.995 55.300 0.148 0.000 1.114 187 M CB -0.177 32.499 32.600 0.127 0.000 1.361 187 M HN 0.272 nan 8.290 nan 0.000 0.408 188 F N 0.465 120.435 119.950 0.033 0.000 2.060 188 F HA -0.159 4.368 4.527 0.000 0.000 0.295 188 F C 1.838 177.622 175.800 -0.026 0.000 1.120 188 F CA 1.850 59.847 58.000 -0.005 0.000 1.205 188 F CB -0.826 38.155 39.000 -0.032 0.000 0.986 188 F HN -0.072 nan 8.300 nan 0.000 0.470 189 V N 0.602 120.346 119.914 -0.284 0.000 2.427 189 V HA -0.256 3.864 4.120 0.000 0.000 0.248 189 V C 2.082 177.992 176.094 -0.308 0.000 1.051 189 V CA 2.032 64.007 62.300 -0.541 0.000 1.048 189 V CB -0.877 30.558 31.823 -0.648 0.000 0.666 189 V HN 0.244 nan 8.190 nan 0.000 0.456 190 D N 0.350 120.739 120.400 -0.019 0.000 2.158 190 D HA -0.149 4.491 4.640 0.000 0.000 0.197 190 D C 2.300 178.619 176.300 0.031 0.000 0.995 190 D CA 1.973 56.038 54.000 0.109 0.000 0.846 190 D CB -0.356 40.545 40.800 0.168 0.000 0.941 190 D HN 0.429 nan 8.370 nan 0.000 0.456 191 T N -0.037 114.501 114.554 -0.026 0.000 2.770 191 T HA -0.062 4.288 4.350 0.000 0.000 0.263 191 T C 2.270 176.948 174.700 -0.036 0.000 1.039 191 T CA 0.676 62.772 62.100 -0.006 0.000 1.142 191 T CB -0.369 68.510 68.868 0.019 0.000 0.868 191 T HN -0.037 nan 8.240 nan 0.000 0.435 192 V N 1.435 121.239 119.914 -0.183 0.000 2.255 192 V HA -0.172 3.948 4.120 0.000 0.000 0.247 192 V C 2.695 178.760 176.094 -0.050 0.000 1.051 192 V CA 1.485 63.697 62.300 -0.146 0.000 1.018 192 V CB -0.811 30.762 31.823 -0.415 0.000 0.641 192 V HN 0.296 nan 8.190 nan 0.000 0.445 193 V N -0.262 119.613 119.914 -0.064 0.000 2.295 193 V HA -0.261 3.859 4.120 0.000 0.000 0.246 193 V C 2.549 178.672 176.094 0.047 0.000 1.049 193 V CA 2.146 64.468 62.300 0.036 0.000 1.024 193 V CB -0.681 31.206 31.823 0.107 0.000 0.648 193 V HN 0.495 nan 8.190 nan 0.000 0.447 194 K N 0.714 121.141 120.400 0.044 0.000 2.026 194 K HA -0.181 4.139 4.320 0.000 0.000 0.208 194 K C 2.484 179.073 176.600 -0.018 0.000 1.048 194 K CA 2.039 58.344 56.287 0.031 0.000 0.929 194 K CB -0.379 32.165 32.500 0.073 0.000 0.713 194 K HN 0.645 nan 8.250 nan 0.000 0.439 195 S N 1.039 116.762 115.700 0.039 0.000 2.382 195 S HA -0.127 4.344 4.470 0.000 0.000 0.228 195 S C 1.671 176.260 174.600 -0.018 0.000 1.027 195 S CA 1.200 59.452 58.200 0.087 0.000 0.991 195 S CB -0.482 62.851 63.200 0.222 0.000 0.823 195 S HN 0.269 nan 8.310 nan 0.000 0.469 196 N N 2.398 121.058 118.700 -0.067 0.000 2.069 196 N HA 0.005 4.745 4.740 0.000 0.000 0.191 196 N C 1.768 177.251 175.510 -0.044 0.000 1.031 196 N CA 1.550 54.510 53.050 -0.150 0.000 0.852 196 N CB -0.775 37.689 38.487 -0.040 0.000 1.018 196 N HN 0.435 nan 8.380 nan 0.000 0.423 197 L N 1.123 122.297 121.223 -0.081 0.000 2.093 197 L HA -0.151 4.189 4.340 0.000 0.000 0.208 197 L C 2.326 178.931 176.870 -0.442 0.000 1.085 197 L CA 1.042 55.754 54.840 -0.213 0.000 0.755 197 L CB -0.471 41.446 42.059 -0.238 0.000 0.904 197 L HN 0.237 nan 8.230 nan 0.000 0.435 198 Q N -0.245 119.281 119.800 -0.456 0.000 2.084 198 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 198 Q C 1.939 177.885 176.000 -0.091 0.000 0.978 198 Q CA 1.705 57.354 55.803 -0.257 0.000 0.844 198 Q CB -0.225 28.472 28.738 -0.069 0.000 0.898 198 Q HN 0.418 nan 8.270 nan 0.000 0.426 199 N N 0.761 119.398 118.700 -0.105 0.000 2.142 199 N HA -0.139 4.601 4.740 0.000 0.000 0.186 199 N C 1.591 177.044 175.510 -0.094 0.000 1.023 199 N CA 0.560 53.551 53.050 -0.099 0.000 0.852 199 N CB -0.182 38.141 38.487 -0.274 0.000 0.998 199 N HN 0.124 nan 8.380 nan 0.000 0.424 200 L N 0.769 121.943 121.223 -0.080 0.000 2.013 200 L HA -0.115 4.225 4.340 0.000 0.000 0.212 200 L C 2.080 178.883 176.870 -0.110 0.000 1.073 200 L CA 2.124 56.864 54.840 -0.165 0.000 0.753 200 L CB -1.172 40.709 42.059 -0.297 0.000 0.890 200 L HN 0.216 nan 8.230 nan 0.000 0.432 201 A N -1.101 121.701 122.820 -0.030 0.000 1.851 201 A HA -0.198 4.122 4.320 0.000 0.000 0.216 201 A C 2.272 179.869 177.584 0.022 0.000 1.195 201 A CA 2.361 54.433 52.037 0.057 0.000 0.622 201 A CB -1.309 17.803 19.000 0.188 0.000 0.831 201 A HN 0.310 nan 8.150 nan 0.000 0.444 202 V N -0.231 119.685 119.914 0.003 0.000 2.250 202 V HA -0.340 3.780 4.120 0.000 0.000 0.250 202 V C 2.431 178.494 176.094 -0.051 0.000 1.060 202 V CA 2.507 64.799 62.300 -0.014 0.000 1.030 202 V CB -0.747 31.066 31.823 -0.018 0.000 0.643 202 V HN 0.552 nan 8.190 nan 0.000 0.445 203 I N 0.108 120.600 120.570 -0.129 0.000 2.286 203 I HA -0.166 4.004 4.170 0.000 0.000 0.248 203 I C 2.249 178.257 176.117 -0.181 0.000 1.115 203 I CA 1.634 62.780 61.300 -0.257 0.000 1.392 203 I CB -0.315 37.385 38.000 -0.500 0.000 1.065 203 I HN 0.205 nan 8.210 nan 0.000 0.418 204 S N -1.433 114.232 115.700 -0.057 0.000 2.603 204 S HA 0.076 4.546 4.470 0.000 0.000 0.220 204 S C 0.906 175.568 174.600 0.104 0.000 0.967 204 S CA 0.336 58.622 58.200 0.144 0.000 0.920 204 S CB -0.090 63.202 63.200 0.154 0.000 0.773 204 S HN 0.417 nan 8.310 nan 0.000 0.529 205 T N 0.000 114.587 114.554 0.055 0.000 3.816 205 T HA 0.000 4.350 4.350 0.000 0.000 0.228 205 T CA 0.000 62.130 62.100 0.051 0.000 1.349 205 T CB 0.000 68.896 68.868 0.046 0.000 0.612 205 T HN 0.000 nan 8.240 nan 0.000 0.658