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 1s1q_1_A DATA FIRST_RESID 3 DATA SEQUENCE VSESQLKKXV SKYKYRDLTV RETVNVITLY KDLKPVLDSY VFNDGSSREL DATA SEQUENCE XNLTGTIPVP YRGNTYNIPI CLWLLDTYPY NPPICFVKPT SSXTIKTGKH DATA SEQUENCE VDANGKIYLP YLHEWKHPQS DLLGLIQVXI VVFGDEPPVF S 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.087 176.094 -0.011 0.000 1.182 3 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 3 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 4 S N 0.081 115.776 115.700 -0.008 0.000 3.025 4 S HA -0.147 4.323 4.470 0.000 0.000 0.857 4 S C 0.643 175.240 174.600 -0.006 0.000 0.978 4 S CA 1.085 59.282 58.200 -0.005 0.000 1.339 4 S CB -0.419 62.779 63.200 -0.004 0.000 0.955 4 S HN 1.892 nan 8.310 nan 0.000 0.248 5 E N 3.142 123.341 120.200 -0.002 0.000 2.150 5 E HA -0.062 4.288 4.350 0.000 0.000 0.193 5 E C 2.031 178.631 176.600 -0.000 0.000 0.985 5 E CA 1.623 58.022 56.400 -0.001 0.000 0.814 5 E CB -0.271 29.431 29.700 0.004 0.000 0.752 5 E HN 0.733 nan 8.360 nan 0.000 0.466 6 S N -0.099 115.602 115.700 0.001 0.000 2.357 6 S HA -0.213 4.257 4.470 0.000 0.000 0.221 6 S C 1.988 176.589 174.600 0.001 0.000 1.031 6 S CA 1.358 59.560 58.200 0.003 0.000 0.982 6 S CB -0.245 62.958 63.200 0.005 0.000 0.853 6 S HN 0.350 nan 8.310 nan 0.000 0.458 7 Q N 0.066 119.865 119.800 -0.002 0.000 2.135 7 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 7 Q C 2.192 178.186 176.000 -0.010 0.000 0.981 7 Q CA 1.573 57.374 55.803 -0.004 0.000 0.856 7 Q CB -0.382 28.353 28.738 -0.005 0.000 0.902 7 Q HN 0.526 nan 8.270 nan 0.000 0.425 8 L N 1.137 122.351 121.223 -0.016 0.000 2.027 8 L HA -0.165 4.175 4.340 0.000 0.000 0.206 8 L C 2.135 178.987 176.870 -0.032 0.000 1.074 8 L CA 1.888 56.711 54.840 -0.030 0.000 0.745 8 L CB -0.396 41.646 42.059 -0.029 0.000 0.898 8 L HN -0.054 nan 8.230 nan 0.000 0.433 9 K N 0.102 120.494 120.400 -0.014 0.000 2.147 9 K HA -0.119 4.201 4.320 0.000 0.000 0.205 9 K C 0.883 177.485 176.600 0.003 0.000 1.049 9 K CA 1.108 57.393 56.287 -0.004 0.000 0.936 9 K CB -0.070 32.436 32.500 0.009 0.000 0.722 9 K HN 0.321 nan 8.250 nan 0.000 0.446 13 S N 1.043 116.807 115.700 0.107 0.000 2.400 13 S HA -0.151 4.319 4.470 0.000 0.000 0.232 13 S C 1.433 176.117 174.600 0.140 0.000 1.025 13 S CA 1.807 60.069 58.200 0.105 0.000 0.993 13 S CB -0.529 62.714 63.200 0.072 0.000 0.808 13 S HN 0.783 nan 8.310 nan 0.000 0.478 14 K N -0.062 120.462 120.400 0.207 0.000 2.410 14 K HA 0.250 4.570 4.320 0.000 0.000 0.200 14 K C -0.820 175.858 176.600 0.130 0.000 1.023 14 K CA -0.261 56.111 56.287 0.142 0.000 1.149 14 K CB 0.100 32.661 32.500 0.102 0.000 0.859 14 K HN 0.371 nan 8.250 nan 0.000 0.514 15 Y N 1.439 121.756 120.300 0.028 0.000 2.319 15 Y HA 0.075 4.625 4.550 0.000 0.000 0.328 15 Y C 1.446 177.319 175.900 -0.046 0.000 1.133 15 Y CA -0.481 57.640 58.100 0.036 0.000 1.265 15 Y CB 0.948 39.466 38.460 0.097 0.000 1.218 15 Y HN -0.197 nan 8.280 nan 0.000 0.508 16 K N 2.125 122.472 120.400 -0.089 0.000 2.147 16 K HA -0.145 4.175 4.320 0.000 0.000 0.205 16 K C -0.623 175.639 176.600 -0.564 0.000 1.049 16 K CA 1.395 57.435 56.287 -0.413 0.000 0.936 16 K CB 0.013 32.095 32.500 -0.698 0.000 0.722 16 K HN 0.641 nan 8.250 nan 0.000 0.446 17 Y N 0.124 120.541 120.300 0.195 0.000 2.562 17 Y HA 0.270 4.820 4.550 0.000 0.000 0.363 17 Y C 0.842 176.852 175.900 0.184 0.000 0.991 17 Y CA -0.624 57.581 58.100 0.176 0.000 1.121 17 Y CB 0.653 39.225 38.460 0.187 0.000 1.159 17 Y HN -0.144 nan 8.280 nan 0.000 0.651 18 R N 0.187 120.821 120.500 0.224 0.000 2.083 18 R HA -0.150 4.190 4.340 0.000 0.000 0.237 18 R C 1.218 177.600 176.300 0.137 0.000 1.137 18 R CA 2.093 58.291 56.100 0.164 0.000 0.951 18 R CB 0.026 30.392 30.300 0.110 0.000 0.851 18 R HN 0.431 nan 8.270 nan 0.000 0.434 19 D N 0.393 120.874 120.400 0.137 0.000 2.117 19 D HA -0.137 4.503 4.640 0.000 0.000 0.197 19 D C 1.972 178.346 176.300 0.123 0.000 0.987 19 D CA 1.102 55.168 54.000 0.110 0.000 0.829 19 D CB -0.157 40.704 40.800 0.101 0.000 0.961 19 D HN 0.187 nan 8.370 nan 0.000 0.460 20 L N 0.601 121.918 121.223 0.158 0.000 2.046 20 L HA -0.155 4.185 4.340 0.000 0.000 0.208 20 L C 2.556 179.542 176.870 0.195 0.000 1.077 20 L CA 1.188 56.119 54.840 0.152 0.000 0.747 20 L CB -0.709 41.407 42.059 0.095 0.000 0.896 20 L HN 0.018 nan 8.230 nan 0.000 0.432 21 T N -0.558 114.139 114.554 0.238 0.000 2.708 21 T HA -0.153 4.197 4.350 0.000 0.000 0.266 21 T C 2.019 176.783 174.700 0.107 0.000 1.037 21 T CA 1.326 63.578 62.100 0.253 0.000 1.146 21 T CB -0.202 68.788 68.868 0.203 0.000 0.865 21 T HN 0.039 nan 8.240 nan 0.000 0.435 22 V N 1.279 121.233 119.914 0.067 0.000 2.295 22 V HA -0.172 3.948 4.120 0.000 0.000 0.246 22 V C 2.677 178.799 176.094 0.047 0.000 1.049 22 V CA 1.727 64.044 62.300 0.029 0.000 1.024 22 V CB -0.517 31.322 31.823 0.026 0.000 0.648 22 V HN 0.223 nan 8.190 nan 0.000 0.447 23 R N 0.304 120.847 120.500 0.072 0.000 2.073 23 R HA -0.145 4.195 4.340 0.000 0.000 0.234 23 R C 2.230 178.579 176.300 0.081 0.000 1.134 23 R CA 1.761 57.903 56.100 0.070 0.000 0.952 23 R CB -0.469 29.876 30.300 0.075 0.000 0.850 23 R HN 0.627 nan 8.270 nan 0.000 0.433 24 E N -1.301 118.972 120.200 0.122 0.000 2.110 24 E HA -0.149 4.201 4.350 0.000 0.000 0.193 24 E C 1.741 178.398 176.600 0.095 0.000 0.988 24 E CA 1.697 58.183 56.400 0.144 0.000 0.804 24 E CB -0.018 29.841 29.700 0.265 0.000 0.745 24 E HN 0.372 nan 8.360 nan 0.000 0.458 25 T N 0.810 115.398 114.554 0.057 0.000 2.737 25 T HA -0.100 4.250 4.350 0.000 0.000 0.265 25 T C 2.130 176.842 174.700 0.019 0.000 1.038 25 T CA 0.823 62.929 62.100 0.009 0.000 1.144 25 T CB -0.164 68.682 68.868 -0.038 0.000 0.866 25 T HN -0.031 nan 8.240 nan 0.000 0.434 26 V N 2.705 122.632 119.914 0.022 0.000 2.332 26 V HA -0.214 3.906 4.120 0.000 0.000 0.248 26 V C 2.401 178.512 176.094 0.029 0.000 1.055 26 V CA 1.635 63.947 62.300 0.020 0.000 1.038 26 V CB -0.637 31.198 31.823 0.020 0.000 0.651 26 V HN 0.451 nan 8.190 nan 0.000 0.450 27 N N -0.177 118.549 118.700 0.042 0.000 2.166 27 N HA -0.110 4.630 4.740 0.000 0.000 0.186 27 N C 1.695 177.244 175.510 0.065 0.000 1.019 27 N CA 1.181 54.259 53.050 0.046 0.000 0.856 27 N CB -0.464 38.056 38.487 0.056 0.000 0.993 27 N HN 0.353 nan 8.380 nan 0.000 0.426 28 V N 2.284 122.248 119.914 0.083 0.000 2.283 28 V HA -0.129 3.991 4.120 0.000 0.000 0.243 28 V C 2.132 178.310 176.094 0.141 0.000 1.039 28 V CA 1.299 63.679 62.300 0.133 0.000 1.016 28 V CB -0.443 31.435 31.823 0.092 0.000 0.650 28 V HN 0.362 nan 8.190 nan 0.000 0.449 29 I N -2.443 118.171 120.570 0.074 0.000 3.111 29 I HA -0.076 4.094 4.170 0.000 0.000 0.272 29 I C 2.075 178.208 176.117 0.027 0.000 1.268 29 I CA 1.230 62.564 61.300 0.057 0.000 1.467 29 I CB -0.758 37.257 38.000 0.023 0.000 1.087 29 I HN 0.172 nan 8.210 nan 0.000 0.467 30 T N 1.983 116.544 114.554 0.013 0.000 2.777 30 T HA -0.001 4.349 4.350 0.000 0.000 0.266 30 T C 1.793 176.455 174.700 -0.065 0.000 1.040 30 T CA 1.571 63.661 62.100 -0.018 0.000 1.141 30 T CB -0.168 68.693 68.868 -0.013 0.000 0.868 30 T HN 0.253 nan 8.240 nan 0.000 0.444 31 L N -1.040 120.123 121.223 -0.099 0.000 2.209 31 L HA 0.154 4.494 4.340 0.000 0.000 0.207 31 L C -0.044 176.516 176.870 -0.517 0.000 1.094 31 L CA 1.044 55.697 54.840 -0.313 0.000 0.790 31 L CB -0.092 41.747 42.059 -0.367 0.000 0.932 31 L HN 0.242 nan 8.230 nan 0.000 0.447 32 Y N -0.630 119.665 120.300 -0.007 0.000 2.805 32 Y HA 0.261 4.811 4.550 0.000 0.000 0.339 32 Y C 1.082 176.976 175.900 -0.010 0.000 1.012 32 Y CA -0.750 57.346 58.100 -0.007 0.000 1.262 32 Y CB 0.441 38.896 38.460 -0.008 0.000 1.100 32 Y HN -0.097 nan 8.280 nan 0.000 0.559 33 K N 0.281 120.718 120.400 0.063 0.000 2.432 33 K HA -0.040 4.280 4.320 0.000 0.000 0.196 33 K C 0.104 176.728 176.600 0.040 0.000 1.038 33 K CA 0.796 57.103 56.287 0.032 0.000 0.986 33 K CB 0.327 32.827 32.500 0.000 0.000 0.782 33 K HN 0.561 nan 8.250 nan 0.000 0.485 34 D N 0.737 121.176 120.400 0.065 0.000 2.328 34 D HA 0.060 4.700 4.640 0.000 0.000 0.221 34 D C 0.140 176.461 176.300 0.035 0.000 1.072 34 D CA 0.343 54.370 54.000 0.045 0.000 0.850 34 D CB 0.289 41.118 40.800 0.049 0.000 0.922 34 D HN 0.116 nan 8.370 nan 0.000 0.516 35 L N 1.123 122.373 121.223 0.045 0.000 2.309 35 L HA 0.375 4.715 4.340 0.000 0.000 0.282 35 L C 0.244 177.110 176.870 -0.007 0.000 1.036 35 L CA -0.667 54.179 54.840 0.010 0.000 0.806 35 L CB 1.334 43.402 42.059 0.016 0.000 1.220 35 L HN -0.170 nan 8.230 nan 0.000 0.429 36 K N 3.164 123.542 120.400 -0.037 0.000 2.498 36 K HA 0.633 4.953 4.320 0.000 0.000 0.254 36 K C -2.983 173.573 176.600 -0.074 0.000 0.933 36 K CA -1.816 54.444 56.287 -0.044 0.000 0.806 36 K CB 2.414 34.893 32.500 -0.035 0.000 1.301 36 K HN 0.095 nan 8.250 nan 0.000 0.432 37 P HA 0.173 nan 4.420 nan 0.000 0.281 37 P C -0.886 176.362 177.300 -0.087 0.000 1.252 37 P CA -0.479 62.564 63.100 -0.095 0.000 0.778 37 P CB 1.279 32.929 31.700 -0.083 0.000 0.895 38 V N 3.936 123.784 119.914 -0.111 0.000 2.971 38 V HA 0.326 4.446 4.120 0.000 0.000 0.309 38 V C -0.339 175.718 176.094 -0.062 0.000 1.130 38 V CA -0.850 61.400 62.300 -0.084 0.000 0.964 38 V CB 2.409 34.169 31.823 -0.104 0.000 1.029 38 V HN 0.364 nan 8.190 nan 0.000 0.427 39 L N 3.669 124.890 121.223 -0.002 0.000 2.272 39 L HA 0.744 5.085 4.340 0.000 0.000 0.289 39 L C -0.704 176.229 176.870 0.104 0.000 1.032 39 L CA 0.687 55.567 54.840 0.066 0.000 0.810 39 L CB 0.930 43.031 42.059 0.070 0.000 1.205 39 L HN 0.689 nan 8.230 nan 0.000 0.422 40 D N 1.555 122.078 120.400 0.205 0.000 2.602 40 D HA 0.334 4.974 4.640 0.000 0.000 0.236 40 D C -1.057 175.442 176.300 0.332 0.000 1.209 40 D CA -0.365 53.793 54.000 0.263 0.000 0.831 40 D CB 2.192 43.205 40.800 0.355 0.000 1.478 40 D HN 0.488 nan 8.370 nan 0.000 0.438 41 S N 0.355 116.182 115.700 0.212 0.000 2.523 41 S HA 0.317 4.787 4.470 0.000 0.000 0.275 41 S C -0.537 174.083 174.600 0.032 0.000 1.281 41 S CA -0.540 57.741 58.200 0.135 0.000 1.050 41 S CB 0.653 63.897 63.200 0.072 0.000 0.937 41 S HN 0.439 nan 8.310 nan 0.000 0.492 42 Y N 3.616 123.760 120.300 -0.260 0.000 2.328 42 Y HA 0.501 5.051 4.550 0.000 0.000 0.337 42 Y C -0.254 175.316 175.900 -0.550 0.000 1.008 42 Y CA -0.976 56.697 58.100 -0.711 0.000 1.129 42 Y CB 1.304 39.076 38.460 -1.145 0.000 1.185 42 Y HN 0.764 nan 8.280 nan 0.000 0.476 43 V N 7.660 127.134 119.914 -0.733 0.000 2.347 43 V HA 0.462 4.582 4.120 0.000 0.000 0.280 43 V C -0.947 174.851 176.094 -0.493 0.000 1.021 43 V CA -0.569 61.500 62.300 -0.386 0.000 0.847 43 V CB -0.379 31.319 31.823 -0.209 0.000 0.990 43 V HN 0.658 nan 8.190 nan 0.000 0.444 44 F N 4.799 124.713 119.950 -0.060 0.000 2.440 44 F HA 0.392 4.920 4.527 0.000 0.000 0.323 44 F C 1.776 177.559 175.800 -0.029 0.000 1.192 44 F CA -0.095 57.926 58.000 0.036 0.000 1.252 44 F CB 0.367 39.425 39.000 0.096 0.000 1.214 44 F HN 0.485 nan 8.300 nan 0.000 0.578 45 N N 0.936 119.755 118.700 0.197 0.000 2.348 45 N HA -0.170 4.570 4.740 0.000 0.000 0.185 45 N C 1.145 176.702 175.510 0.078 0.000 1.019 45 N CA 1.352 54.459 53.050 0.095 0.000 0.880 45 N CB -0.558 37.992 38.487 0.104 0.000 0.965 45 N HN 0.613 nan 8.380 nan 0.000 0.437 46 D N -1.250 119.213 120.400 0.105 0.000 2.349 46 D HA 0.089 4.729 4.640 0.000 0.000 0.224 46 D C 1.279 177.610 176.300 0.051 0.000 1.029 46 D CA 0.727 54.763 54.000 0.060 0.000 0.879 46 D CB -0.281 40.542 40.800 0.039 0.000 0.906 46 D HN 0.223 nan 8.370 nan 0.000 0.528 47 G N 0.138 108.977 108.800 0.065 0.000 2.217 47 G HA2 -0.302 3.658 3.960 0.000 0.000 0.246 47 G HA3 -0.302 3.658 3.960 0.000 0.000 0.246 47 G C 0.499 175.436 174.900 0.061 0.000 0.990 47 G CA 0.434 45.557 45.100 0.040 0.000 0.627 47 G HN 0.842 nan 8.290 nan 0.000 0.522 48 S N -0.495 115.264 115.700 0.098 0.000 2.589 48 S HA 0.652 5.122 4.470 0.000 0.000 0.265 48 S C 0.186 174.920 174.600 0.223 0.000 1.342 48 S CA 0.749 59.019 58.200 0.115 0.000 1.005 48 S CB 1.950 65.187 63.200 0.061 0.000 0.909 48 S HN 1.453 nan 8.310 nan 0.000 0.555 49 S N 0.440 116.256 115.700 0.193 0.000 2.541 49 S HA 0.683 5.153 4.470 0.000 0.000 0.280 49 S C -1.375 173.355 174.600 0.216 0.000 1.112 49 S CA -0.898 57.416 58.200 0.191 0.000 0.925 49 S CB 0.762 64.009 63.200 0.079 0.000 1.067 49 S HN 0.706 nan 8.310 nan 0.000 0.479 50 R N 2.191 122.850 120.500 0.264 0.000 2.725 50 R HA 0.334 4.674 4.340 0.000 0.000 0.277 50 R C -1.094 175.314 176.300 0.179 0.000 0.987 50 R CA -0.767 55.460 56.100 0.213 0.000 0.901 50 R CB 1.642 32.104 30.300 0.269 0.000 1.207 50 R HN 0.813 nan 8.270 nan 0.000 0.463 51 E N 3.429 123.723 120.200 0.156 0.000 2.129 51 E HA 0.282 4.632 4.350 0.000 0.000 0.283 51 E C -0.591 176.157 176.600 0.247 0.000 1.080 51 E CA -0.039 56.473 56.400 0.187 0.000 0.867 51 E CB 0.429 30.218 29.700 0.150 0.000 1.056 51 E HN 0.321 nan 8.360 nan 0.000 0.404 55 L N 0.560 121.612 121.223 -0.285 0.000 2.275 55 L HA 0.712 5.052 4.340 0.000 0.000 0.288 55 L C -0.103 176.639 176.870 -0.213 0.000 1.046 55 L CA -0.487 54.232 54.840 -0.203 0.000 0.805 55 L CB 1.661 43.633 42.059 -0.146 0.000 1.193 55 L HN 0.791 nan 8.230 nan 0.000 0.426 56 T N 1.832 116.286 114.554 -0.167 0.000 2.912 56 T HA 0.850 5.200 4.350 0.000 0.000 0.299 56 T C -0.273 174.381 174.700 -0.077 0.000 1.052 56 T CA 0.257 62.273 62.100 -0.140 0.000 0.996 56 T CB 1.769 70.533 68.868 -0.173 0.000 1.070 56 T HN 0.956 nan 8.240 nan 0.000 0.465 57 G N 2.092 110.863 108.800 -0.049 0.000 2.302 57 G HA2 0.369 4.329 3.960 0.000 0.000 0.264 57 G HA3 0.369 4.329 3.960 0.000 0.000 0.264 57 G C -0.473 174.426 174.900 -0.001 0.000 1.335 57 G CA 0.066 45.154 45.100 -0.020 0.000 0.982 57 G HN 1.375 nan 8.290 nan 0.000 0.473 58 T N -1.569 112.996 114.554 0.018 0.000 2.942 58 T HA 0.790 5.140 4.350 0.000 0.000 0.289 58 T C 0.051 174.777 174.700 0.044 0.000 1.044 58 T CA -0.149 61.972 62.100 0.035 0.000 1.023 58 T CB 1.742 70.636 68.868 0.044 0.000 1.123 58 T HN 1.654 nan 8.240 nan 0.000 0.512 59 I N -1.144 119.455 120.570 0.050 0.000 2.608 59 I HA 0.690 4.861 4.170 0.000 0.000 0.295 59 I C -2.981 173.200 176.117 0.106 0.000 1.049 59 I CA -3.231 58.095 61.300 0.043 0.000 1.063 59 I CB 2.656 40.608 38.000 -0.080 0.000 1.248 59 I HN 0.363 nan 8.210 nan 0.000 0.424 60 P HA 0.260 nan 4.420 nan 0.000 0.287 60 P C -0.832 176.565 177.300 0.162 0.000 1.281 60 P CA -0.316 62.875 63.100 0.152 0.000 0.781 60 P CB 1.819 33.611 31.700 0.152 0.000 0.903 61 V N 6.342 126.368 119.914 0.187 0.000 2.419 61 V HA 0.270 4.390 4.120 0.000 0.000 0.287 61 V C -2.351 173.903 176.094 0.267 0.000 1.017 61 V CA -2.063 60.364 62.300 0.212 0.000 0.844 61 V CB 1.832 33.791 31.823 0.226 0.000 1.011 61 V HN 0.437 nan 8.190 nan 0.000 0.429 62 P HA 0.235 nan 4.420 nan 0.000 0.271 62 P C -1.335 176.173 177.300 0.346 0.000 1.220 62 P CA 0.150 63.391 63.100 0.236 0.000 0.768 62 P CB 0.147 31.935 31.700 0.147 0.000 0.848 63 Y N 2.988 123.435 120.300 0.246 0.000 2.358 63 Y HA 0.306 4.856 4.550 0.000 0.000 0.324 63 Y C 0.449 176.481 175.900 0.220 0.000 1.123 63 Y CA -0.751 57.468 58.100 0.199 0.000 1.067 63 Y CB 1.414 39.942 38.460 0.114 0.000 1.230 63 Y HN 0.324 nan 8.280 nan 0.000 0.429 64 R N 4.139 124.414 120.500 -0.377 0.000 3.525 64 R HA -0.229 4.111 4.340 0.000 0.000 0.276 64 R C 0.950 177.212 176.300 -0.064 0.000 1.116 64 R CA 1.298 57.211 56.100 -0.312 0.000 0.745 64 R CB -1.569 28.484 30.300 -0.411 0.000 1.185 64 R HN 1.568 nan 8.270 nan 0.000 0.454 65 G N -1.573 107.216 108.800 -0.018 0.000 2.217 65 G HA2 -0.305 3.655 3.960 0.000 0.000 0.246 65 G HA3 -0.305 3.655 3.960 0.000 0.000 0.246 65 G C 0.086 174.997 174.900 0.018 0.000 0.990 65 G CA 0.351 45.453 45.100 0.003 0.000 0.627 65 G HN 0.426 nan 8.290 nan 0.000 0.522 66 N N 0.008 118.739 118.700 0.052 0.000 2.518 66 N HA 0.640 5.380 4.740 0.000 0.000 0.284 66 N C -0.791 174.697 175.510 -0.037 0.000 1.230 66 N CA 0.014 53.033 53.050 -0.052 0.000 0.941 66 N CB 1.226 39.604 38.487 -0.181 0.000 1.219 66 N HN 0.059 nan 8.380 nan 0.000 0.560 67 T N 1.255 115.707 114.554 -0.170 0.000 2.786 67 T HA 0.395 4.745 4.350 0.000 0.000 0.283 67 T C -0.941 173.633 174.700 -0.209 0.000 0.992 67 T CA -0.311 61.753 62.100 -0.060 0.000 0.954 67 T CB 0.000 68.859 68.868 -0.016 0.000 0.934 67 T HN 0.197 nan 8.240 nan 0.000 0.440 68 Y N 2.533 122.883 120.300 0.084 0.000 2.328 68 Y HA 0.361 4.911 4.550 0.000 0.000 0.337 68 Y C 0.878 176.811 175.900 0.054 0.000 1.008 68 Y CA -1.124 57.014 58.100 0.062 0.000 1.129 68 Y CB 0.875 39.369 38.460 0.056 0.000 1.185 68 Y HN 0.459 nan 8.280 nan 0.000 0.476 69 N N 5.114 123.900 118.700 0.143 0.000 2.521 69 N HA 0.267 5.007 4.740 0.000 0.000 0.236 69 N C -0.718 174.850 175.510 0.096 0.000 1.067 69 N CA -0.043 53.068 53.050 0.103 0.000 0.939 69 N CB 0.739 39.262 38.487 0.060 0.000 1.201 69 N HN 0.593 nan 8.380 nan 0.000 0.511 70 I N 3.567 124.195 120.570 0.097 0.000 2.352 70 I HA 0.185 4.355 4.170 0.000 0.000 0.290 70 I C -1.988 174.157 176.117 0.047 0.000 1.036 70 I CA -1.862 59.471 61.300 0.055 0.000 1.336 70 I CB 1.018 39.039 38.000 0.035 0.000 1.407 70 I HN 0.052 nan 8.210 nan 0.000 0.497 71 P HA 0.278 nan 4.420 nan 0.000 0.282 71 P C -0.687 176.637 177.300 0.040 0.000 1.262 71 P CA -0.020 63.094 63.100 0.023 0.000 0.773 71 P CB 0.625 32.331 31.700 0.009 0.000 0.879 72 I N 0.082 120.677 120.570 0.041 0.000 3.108 72 I HA 0.784 4.954 4.170 0.000 0.000 0.312 72 I C -1.210 174.924 176.117 0.027 0.000 1.095 72 I CA -1.243 60.097 61.300 0.067 0.000 1.000 72 I CB 2.386 40.430 38.000 0.074 0.000 1.229 72 I HN 0.263 nan 8.210 nan 0.000 0.454 73 C N 3.983 123.322 119.300 0.066 0.000 2.481 73 C HA 0.666 5.126 4.460 0.000 0.000 0.324 73 C C -0.708 174.271 174.990 -0.018 0.000 1.170 73 C CA -0.491 58.498 59.018 -0.048 0.000 1.361 73 C CB 0.924 28.642 27.740 -0.036 0.000 1.977 73 C HN 0.726 nan 8.230 nan 0.000 0.459 74 L N 5.191 126.321 121.223 -0.156 0.000 2.318 74 L HA 0.425 4.765 4.340 0.000 0.000 0.277 74 L C -1.013 175.765 176.870 -0.153 0.000 1.008 74 L CA -0.210 54.569 54.840 -0.101 0.000 0.846 74 L CB 0.760 42.751 42.059 -0.115 0.000 1.220 74 L HN 0.666 nan 8.230 nan 0.000 0.423 75 W N 4.711 125.988 121.300 -0.039 0.000 2.338 75 W HA 0.502 5.162 4.660 0.000 0.000 0.307 75 W C -0.339 176.114 176.519 -0.110 0.000 1.167 75 W CA -0.356 56.956 57.345 -0.057 0.000 1.208 75 W CB 1.040 30.442 29.460 -0.096 0.000 1.228 75 W HN 0.248 nan 8.180 nan 0.000 0.499 76 L N 5.499 126.817 121.223 0.157 0.000 2.264 76 L HA 0.392 4.732 4.340 0.000 0.000 0.289 76 L C 0.259 177.303 176.870 0.290 0.000 1.044 76 L CA -0.904 54.009 54.840 0.121 0.000 0.807 76 L CB 0.175 42.220 42.059 -0.024 0.000 1.192 76 L HN 0.259 nan 8.230 nan 0.000 0.425 77 L N 2.537 123.883 121.223 0.205 0.000 2.482 77 L HA -0.012 4.328 4.340 0.000 0.000 0.273 77 L C 1.415 178.326 176.870 0.070 0.000 1.228 77 L CA -0.258 54.657 54.840 0.126 0.000 0.827 77 L CB 0.460 42.567 42.059 0.080 0.000 1.099 77 L HN 0.709 nan 8.230 nan 0.000 0.494 78 D N -0.945 119.317 120.400 -0.231 0.000 2.392 78 D HA -0.142 4.498 4.640 0.000 0.000 0.228 78 D C 1.303 177.520 176.300 -0.138 0.000 1.003 78 D CA 1.022 54.646 54.000 -0.627 0.000 0.917 78 D CB -0.277 40.155 40.800 -0.613 0.000 0.890 78 D HN 0.679 nan 8.370 nan 0.000 0.532 79 T N -3.906 110.695 114.554 0.078 0.000 3.144 79 T HA 0.055 4.405 4.350 0.000 0.000 0.249 79 T C 0.450 175.391 174.700 0.400 0.000 1.089 79 T CA -0.779 61.483 62.100 0.270 0.000 0.989 79 T CB -0.954 68.024 68.868 0.183 0.000 0.992 79 T HN 0.109 nan 8.240 nan 0.000 0.540 80 Y N 4.180 124.666 120.300 0.310 0.000 2.610 80 Y HA 0.251 4.801 4.550 0.000 0.000 0.332 80 Y C -1.791 174.288 175.900 0.299 0.000 1.201 80 Y CA -1.869 56.397 58.100 0.276 0.000 1.465 80 Y CB 1.162 39.795 38.460 0.288 0.000 1.283 80 Y HN 0.035 nan 8.280 nan 0.000 0.563 81 P HA 0.051 nan 4.420 nan 0.000 0.259 81 P C -0.309 176.609 177.300 -0.635 0.000 1.530 81 P CA 0.524 62.763 63.100 -1.435 0.000 1.022 81 P CB -0.157 30.905 31.700 -1.065 0.000 1.514 82 Y N -0.510 119.642 120.300 -0.248 0.000 2.523 82 Y HA 0.164 4.714 4.550 0.000 0.000 0.279 82 Y C 1.119 177.055 175.900 0.060 0.000 1.139 82 Y CA 0.283 58.342 58.100 -0.068 0.000 1.296 82 Y CB 0.116 38.479 38.460 -0.162 0.000 1.045 82 Y HN 0.016 nan 8.280 nan 0.000 0.538 83 N N 0.409 119.156 118.700 0.078 0.000 2.265 83 N HA 0.281 5.021 4.740 0.000 0.000 0.300 83 N C -2.974 172.256 175.510 -0.466 0.000 1.148 83 N CA -1.614 51.393 53.050 -0.072 0.000 0.772 83 N CB 2.097 40.576 38.487 -0.014 0.000 1.434 83 N HN -0.216 nan 8.380 nan 0.000 0.481 84 P HA 0.287 nan 4.420 nan 0.000 0.274 84 P C -2.632 174.344 177.300 -0.539 0.000 1.237 84 P CA -0.997 61.349 63.100 -1.257 0.000 0.793 84 P CB -0.437 30.784 31.700 -0.799 0.000 0.977 85 P HA 0.199 nan 4.420 nan 0.000 0.269 85 P C -0.169 177.025 177.300 -0.176 0.000 1.215 85 P CA 0.206 63.176 63.100 -0.215 0.000 0.780 85 P CB 0.192 31.775 31.700 -0.195 0.000 0.898 86 I N 2.190 122.704 120.570 -0.093 0.000 2.352 86 I HA 0.167 4.337 4.170 0.000 0.000 0.290 86 I C -0.081 175.969 176.117 -0.111 0.000 1.036 86 I CA -0.087 61.127 61.300 -0.144 0.000 1.336 86 I CB 0.100 38.024 38.000 -0.126 0.000 1.407 86 I HN 0.205 nan 8.210 nan 0.000 0.497 87 C N 6.462 125.560 119.300 -0.336 0.000 2.417 87 C HA 0.682 5.142 4.460 0.000 0.000 0.324 87 C C -0.431 174.284 174.990 -0.458 0.000 1.240 87 C CA -0.751 58.131 59.018 -0.228 0.000 1.632 87 C CB 0.520 28.176 27.740 -0.140 0.000 2.241 87 C HN 0.495 nan 8.230 nan 0.000 0.499 88 F N 1.028 121.043 119.950 0.109 0.000 2.569 88 F HA 0.491 5.018 4.527 0.000 0.000 0.312 88 F C -0.016 175.837 175.800 0.089 0.000 1.109 88 F CA -0.806 57.257 58.000 0.105 0.000 0.919 88 F CB 1.317 40.403 39.000 0.144 0.000 1.211 88 F HN 0.247 nan 8.300 nan 0.000 0.446 89 V N 3.769 123.848 119.914 0.273 0.000 2.555 89 V HA 0.215 4.335 4.120 0.000 0.000 0.286 89 V C 0.009 176.182 176.094 0.131 0.000 1.044 89 V CA -0.549 61.841 62.300 0.150 0.000 1.026 89 V CB 0.880 32.727 31.823 0.039 0.000 0.981 89 V HN 0.472 nan 8.190 nan 0.000 0.480 90 K N 6.145 126.588 120.400 0.072 0.000 2.432 90 K HA 0.355 4.675 4.320 0.000 0.000 0.226 90 K C -2.491 174.104 176.600 -0.007 0.000 1.057 90 K CA -1.699 54.605 56.287 0.029 0.000 1.034 90 K CB 1.203 33.716 32.500 0.023 0.000 1.561 90 K HN 0.449 nan 8.250 nan 0.000 0.492 91 P HA -0.003 nan 4.420 nan 0.000 0.269 91 P C 0.216 177.490 177.300 -0.044 0.000 1.209 91 P CA 0.014 63.084 63.100 -0.050 0.000 0.776 91 P CB 0.586 32.240 31.700 -0.077 0.000 0.876 92 T N -2.092 112.436 114.554 -0.043 0.000 2.849 92 T HA 0.190 4.540 4.350 0.000 0.000 0.276 92 T C 1.544 176.217 174.700 -0.045 0.000 0.971 92 T CA -0.097 61.982 62.100 -0.035 0.000 0.949 92 T CB -0.101 68.754 68.868 -0.022 0.000 1.093 92 T HN 0.366 nan 8.240 nan 0.000 0.545 93 S N 0.121 115.799 115.700 -0.036 0.000 2.440 93 S HA -0.038 4.432 4.470 0.000 0.000 0.238 93 S C 1.302 175.877 174.600 -0.041 0.000 1.010 93 S CA 0.551 58.728 58.200 -0.038 0.000 0.972 93 S CB -1.002 62.182 63.200 -0.026 0.000 0.774 93 S HN 1.028 nan 8.310 nan 0.000 0.501 97 I N 2.623 123.033 120.570 -0.267 0.000 2.533 97 I HA 0.215 4.385 4.170 0.000 0.000 0.284 97 I C 0.782 176.859 176.117 -0.068 0.000 1.109 97 I CA 0.014 61.227 61.300 -0.145 0.000 1.412 97 I CB 0.603 38.568 38.000 -0.057 0.000 1.396 97 I HN 0.349 nan 8.210 nan 0.000 0.543 98 K N 6.940 127.368 120.400 0.046 0.000 2.244 98 K HA 0.190 4.510 4.320 0.000 0.000 0.263 98 K C 0.042 176.699 176.600 0.094 0.000 1.103 98 K CA -0.485 55.924 56.287 0.203 0.000 0.966 98 K CB 0.365 33.034 32.500 0.281 0.000 1.429 98 K HN 0.750 nan 8.250 nan 0.000 0.434 99 T N 0.328 114.933 114.554 0.085 0.000 2.855 99 T HA 0.477 4.827 4.350 0.000 0.000 0.314 99 T C 0.692 175.430 174.700 0.064 0.000 1.077 99 T CA -0.118 62.025 62.100 0.071 0.000 1.095 99 T CB 1.328 70.232 68.868 0.060 0.000 0.987 99 T HN 0.687 nan 8.240 nan 0.000 0.546 100 G N 0.708 109.545 108.800 0.061 0.000 2.364 100 G HA2 0.274 4.234 3.960 0.000 0.000 0.286 100 G HA3 0.274 4.234 3.960 0.000 0.000 0.286 100 G C 0.067 174.971 174.900 0.006 0.000 1.241 100 G CA -0.552 44.576 45.100 0.046 0.000 0.887 100 G HN 0.551 nan 8.290 nan 0.000 0.484 101 K N -0.531 119.855 120.400 -0.023 0.000 2.147 101 K HA -0.022 4.298 4.320 0.000 0.000 0.205 101 K C 1.398 177.791 176.600 -0.345 0.000 1.049 101 K CA 1.422 57.565 56.287 -0.240 0.000 0.936 101 K CB -0.117 32.172 32.500 -0.352 0.000 0.722 101 K HN 0.493 nan 8.250 nan 0.000 0.446 102 H N -1.487 117.677 119.070 0.157 0.000 2.755 102 H HA 0.206 4.762 4.556 0.000 0.000 0.273 102 H C -0.359 175.191 175.328 0.370 0.000 1.055 102 H CA 0.049 56.265 56.048 0.281 0.000 1.191 102 H CB 1.126 31.055 29.762 0.280 0.000 1.536 102 H HN -0.109 nan 8.280 nan 0.000 0.529 103 V N 2.976 123.111 119.914 0.369 0.000 2.711 103 V HA 0.170 4.290 4.120 0.000 0.000 0.304 103 V C -1.226 175.015 176.094 0.245 0.000 1.097 103 V CA -0.868 61.621 62.300 0.315 0.000 0.906 103 V CB 2.223 34.158 31.823 0.186 0.000 1.015 103 V HN 0.330 nan 8.190 nan 0.000 0.427 104 D N 5.460 126.047 120.400 0.312 0.000 2.506 104 D HA 0.518 5.158 4.640 0.000 0.000 0.272 104 D C 1.075 177.469 176.300 0.157 0.000 1.214 104 D CA 0.114 54.245 54.000 0.218 0.000 1.067 104 D CB 1.569 42.539 40.800 0.283 0.000 1.117 104 D HN 0.583 nan 8.370 nan 0.000 0.578 105 A N -0.394 122.496 122.820 0.117 0.000 2.067 105 A HA -0.146 4.174 4.320 0.000 0.000 0.219 105 A C 1.483 179.117 177.584 0.084 0.000 1.158 105 A CA 0.835 52.920 52.037 0.080 0.000 0.661 105 A CB -0.721 18.314 19.000 0.058 0.000 0.801 105 A HN 0.552 nan 8.150 nan 0.000 0.452 106 N N -0.796 117.982 118.700 0.130 0.000 2.412 106 N HA 0.101 4.841 4.740 0.000 0.000 0.184 106 N C 1.212 176.837 175.510 0.192 0.000 1.101 106 N CA 1.013 54.146 53.050 0.138 0.000 0.881 106 N CB 0.355 38.950 38.487 0.180 0.000 0.969 106 N HN 0.625 nan 8.380 nan 0.000 0.459 107 G N 1.305 110.228 108.800 0.205 0.000 2.176 107 G HA2 -0.316 3.644 3.960 0.000 0.000 0.253 107 G HA3 -0.316 3.644 3.960 0.000 0.000 0.253 107 G C 0.163 175.269 174.900 0.343 0.000 0.979 107 G CA 0.137 45.388 45.100 0.252 0.000 0.641 107 G HN 0.417 nan 8.290 nan 0.000 0.530 108 K N 0.542 121.121 120.400 0.298 0.000 2.401 108 K HA 0.476 4.796 4.320 0.000 0.000 0.278 108 K C 0.346 176.856 176.600 -0.150 0.000 1.018 108 K CA -0.317 55.920 56.287 -0.083 0.000 0.981 108 K CB 0.118 32.522 32.500 -0.161 0.000 0.933 108 K HN 0.276 nan 8.250 nan 0.000 0.477 109 I N 4.581 124.973 120.570 -0.297 0.000 2.385 109 I HA 0.185 4.355 4.170 0.000 0.000 0.294 109 I C -0.936 175.007 176.117 -0.291 0.000 0.988 109 I CA -0.775 60.476 61.300 -0.082 0.000 1.265 109 I CB 0.858 38.881 38.000 0.039 0.000 1.388 109 I HN 0.530 nan 8.210 nan 0.000 0.480 110 Y N 6.503 126.882 120.300 0.131 0.000 2.338 110 Y HA 0.705 5.255 4.550 0.000 0.000 0.333 110 Y C -0.523 175.495 175.900 0.196 0.000 0.968 110 Y CA -0.654 57.510 58.100 0.107 0.000 1.123 110 Y CB 1.415 39.897 38.460 0.037 0.000 1.165 110 Y HN 0.264 nan 8.280 nan 0.000 0.452 111 L N 4.439 125.840 121.223 0.296 0.000 2.465 111 L HA 0.473 4.813 4.340 0.000 0.000 0.257 111 L C -1.995 175.034 176.870 0.265 0.000 0.988 111 L CA -2.144 52.873 54.840 0.295 0.000 0.827 111 L CB 2.596 44.775 42.059 0.199 0.000 1.397 111 L HN 0.260 nan 8.230 nan 0.000 0.410 112 P HA -0.223 nan 4.420 nan 0.000 0.216 112 P C 1.297 178.758 177.300 0.269 0.000 1.150 112 P CA 1.315 64.546 63.100 0.218 0.000 0.843 112 P CB 0.080 31.881 31.700 0.169 0.000 0.787 113 Y N -0.063 120.326 120.300 0.148 0.000 2.207 113 Y HA -0.178 4.373 4.550 0.000 0.000 0.287 113 Y C 2.145 178.221 175.900 0.294 0.000 1.156 113 Y CA 1.424 59.624 58.100 0.166 0.000 1.182 113 Y CB -0.750 37.789 38.460 0.132 0.000 0.979 113 Y HN -0.165 nan 8.280 nan 0.000 0.521 114 L N -1.590 119.886 121.223 0.422 0.000 2.044 114 L HA -0.200 4.140 4.340 0.000 0.000 0.205 114 L C 2.371 179.403 176.870 0.270 0.000 1.075 114 L CA 1.706 56.746 54.840 0.332 0.000 0.747 114 L CB -0.768 41.399 42.059 0.181 0.000 0.903 114 L HN 0.245 nan 8.230 nan 0.000 0.435 115 H N 0.533 119.699 119.070 0.161 0.000 2.457 115 H HA -0.109 4.447 4.556 0.000 0.000 0.294 115 H C 1.326 176.718 175.328 0.107 0.000 1.064 115 H CA 1.388 57.509 56.048 0.121 0.000 1.330 115 H CB 0.285 30.113 29.762 0.110 0.000 1.395 115 H HN 0.338 nan 8.280 nan 0.000 0.541 116 E N -0.102 120.186 120.200 0.148 0.000 2.496 116 E HA -0.025 4.325 4.350 0.000 0.000 0.200 116 E C -0.387 176.201 176.600 -0.019 0.000 1.016 116 E CA -0.582 55.839 56.400 0.034 0.000 0.962 116 E CB 0.115 29.852 29.700 0.062 0.000 1.071 116 E HN 0.396 nan 8.360 nan 0.000 0.457 117 W N 2.551 123.766 121.300 -0.142 0.000 2.295 117 W HA 0.084 4.744 4.660 0.000 0.000 0.335 117 W C -0.234 176.201 176.519 -0.140 0.000 1.351 117 W CA 0.713 57.956 57.345 -0.171 0.000 1.273 117 W CB 0.507 29.918 29.460 -0.082 0.000 1.214 117 W HN -0.154 nan 8.180 nan 0.000 0.563 118 K N 4.567 124.663 120.400 -0.506 0.000 2.606 118 K HA 0.103 4.423 4.320 0.000 0.000 0.259 118 K C -1.063 175.258 176.600 -0.465 0.000 1.001 118 K CA -0.565 55.542 56.287 -0.299 0.000 0.881 118 K CB 0.505 32.892 32.500 -0.188 0.000 1.288 118 K HN 0.561 nan 8.250 nan 0.000 0.452 119 H N 4.535 123.351 119.070 -0.424 0.000 2.652 119 H HA 0.259 4.815 4.556 0.000 0.000 0.349 119 H C -1.632 173.520 175.328 -0.293 0.000 1.099 119 H CA -1.226 54.548 56.048 -0.457 0.000 1.417 119 H CB 1.328 30.701 29.762 -0.648 0.000 1.457 119 H HN 0.433 nan 8.280 nan 0.000 0.568 120 P HA 0.003 nan 4.420 nan 0.000 0.257 120 P C 0.340 177.268 177.300 -0.620 0.000 1.241 120 P CA 0.344 62.730 63.100 -1.190 0.000 0.816 120 P CB 0.550 31.694 31.700 -0.927 0.000 1.150 121 Q N 0.122 119.646 119.800 -0.459 0.000 2.170 121 Q HA -0.003 4.337 4.340 0.000 0.000 0.203 121 Q C 0.733 176.477 176.000 -0.427 0.000 0.976 121 Q CA 0.909 56.497 55.803 -0.357 0.000 0.858 121 Q CB -0.571 27.992 28.738 -0.291 0.000 0.907 121 Q HN 0.136 nan 8.270 nan 0.000 0.433 122 S N 1.444 116.729 115.700 -0.691 0.000 2.499 122 S HA 0.349 4.819 4.470 0.000 0.000 0.279 122 S C -0.575 173.586 174.600 -0.732 0.000 1.219 122 S CA -0.783 56.822 58.200 -0.992 0.000 1.062 122 S CB 0.754 62.754 63.200 -1.999 0.000 0.978 122 S HN 0.308 nan 8.310 nan 0.000 0.489 123 D N 0.982 121.261 120.400 -0.202 0.000 2.610 123 D HA 0.314 4.954 4.640 0.000 0.000 0.271 123 D C 0.779 177.320 176.300 0.400 0.000 1.174 123 D CA -0.917 53.164 54.000 0.134 0.000 0.949 123 D CB 0.051 40.909 40.800 0.097 0.000 1.430 123 D HN 0.294 nan 8.370 nan 0.000 0.467 124 L N -0.457 121.037 121.223 0.452 0.000 2.042 124 L HA -0.139 4.201 4.340 0.000 0.000 0.210 124 L C 2.237 179.193 176.870 0.143 0.000 1.076 124 L CA 1.013 56.043 54.840 0.317 0.000 0.749 124 L CB -0.455 41.715 42.059 0.185 0.000 0.893 124 L HN 0.392 nan 8.230 nan 0.000 0.432 125 L N 0.237 121.533 121.223 0.121 0.000 2.017 125 L HA -0.104 4.236 4.340 0.000 0.000 0.208 125 L C 2.390 179.258 176.870 -0.003 0.000 1.073 125 L CA 2.224 57.112 54.840 0.080 0.000 0.745 125 L CB -1.266 40.853 42.059 0.100 0.000 0.894 125 L HN 0.160 nan 8.230 nan 0.000 0.432 126 G N -0.416 108.377 108.800 -0.012 0.000 2.446 126 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 126 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 126 G C 1.604 176.130 174.900 -0.623 0.000 1.168 126 G CA 1.067 46.070 45.100 -0.162 0.000 0.771 126 G HN 0.437 nan 8.290 nan 0.000 0.551 127 L N 0.699 121.585 121.223 -0.562 0.000 2.012 127 L HA 0.028 4.368 4.340 0.000 0.000 0.210 127 L C 2.655 179.301 176.870 -0.373 0.000 1.073 127 L CA 1.492 56.000 54.840 -0.554 0.000 0.748 127 L CB -0.462 41.644 42.059 0.078 0.000 0.891 127 L HN 0.285 nan 8.230 nan 0.000 0.431 128 I N -0.895 119.518 120.570 -0.262 0.000 2.315 128 I HA -0.272 3.898 4.170 0.000 0.000 0.248 128 I C 2.505 178.430 176.117 -0.321 0.000 1.117 128 I CA 1.113 62.222 61.300 -0.317 0.000 1.404 128 I CB -0.335 37.420 38.000 -0.408 0.000 1.071 128 I HN 0.404 nan 8.210 nan 0.000 0.419 129 Q N -0.008 119.652 119.800 -0.233 0.000 2.123 129 Q HA -0.050 4.290 4.340 0.000 0.000 0.199 129 Q C 1.250 177.138 176.000 -0.187 0.000 0.966 129 Q CA 0.799 56.518 55.803 -0.140 0.000 0.845 129 Q CB -0.053 28.657 28.738 -0.046 0.000 0.907 129 Q HN 0.294 nan 8.270 nan 0.000 0.439 133 V N 1.205 121.062 119.914 -0.094 0.000 2.307 133 V HA -0.199 3.921 4.120 0.000 0.000 0.245 133 V C 2.273 178.329 176.094 -0.063 0.000 1.045 133 V CA 2.170 64.438 62.300 -0.052 0.000 1.024 133 V CB -0.245 31.543 31.823 -0.059 0.000 0.651 133 V HN 0.240 nan 8.190 nan 0.000 0.449 134 V N -0.769 119.045 119.914 -0.167 0.000 2.307 134 V HA -0.190 3.931 4.120 0.000 0.000 0.245 134 V C 2.257 178.325 176.094 -0.042 0.000 1.045 134 V CA 1.894 64.069 62.300 -0.209 0.000 1.024 134 V CB -0.712 30.849 31.823 -0.437 0.000 0.651 134 V HN 0.425 nan 8.190 nan 0.000 0.449 135 F N 1.484 121.359 119.950 -0.126 0.000 2.365 135 F HA 0.019 4.546 4.527 0.000 0.000 0.300 135 F C 2.313 178.065 175.800 -0.081 0.000 1.090 135 F CA 0.869 58.806 58.000 -0.105 0.000 1.408 135 F CB -1.565 37.388 39.000 -0.078 0.000 1.060 135 F HN 0.215 nan 8.300 nan 0.000 0.534 136 G N -0.705 108.192 108.800 0.162 0.000 2.421 136 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 136 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 136 G C 1.379 176.404 174.900 0.209 0.000 1.143 136 G CA 0.725 45.934 45.100 0.181 0.000 0.784 136 G HN 0.216 nan 8.290 nan 0.000 0.541 137 D N 0.263 120.740 120.400 0.128 0.000 2.277 137 D HA 0.064 4.704 4.640 0.000 0.000 0.209 137 D C 0.723 177.079 176.300 0.093 0.000 0.970 137 D CA 0.545 54.623 54.000 0.130 0.000 0.874 137 D CB 0.352 41.199 40.800 0.079 0.000 0.982 137 D HN 0.394 nan 8.370 nan 0.000 0.504 138 E N 1.432 121.657 120.200 0.042 0.000 3.108 138 E HA 0.213 4.563 4.350 0.000 0.000 0.228 138 E C -2.538 174.033 176.600 -0.049 0.000 1.176 138 E CA -1.674 54.739 56.400 0.022 0.000 0.881 138 E CB 1.902 31.662 29.700 0.100 0.000 1.354 138 E HN 0.018 nan 8.360 nan 0.000 0.400 139 P HA -0.004 nan 4.420 nan 0.000 0.263 139 P C -2.002 175.122 177.300 -0.293 0.000 1.195 139 P CA -0.918 61.945 63.100 -0.394 0.000 0.762 139 P CB 0.544 31.810 31.700 -0.724 0.000 0.799 140 P HA -0.006 nan 4.420 nan 0.000 0.245 140 P C 0.161 177.317 177.300 -0.242 0.000 1.206 140 P CA 0.619 63.499 63.100 -0.365 0.000 0.781 140 P CB 0.459 31.700 31.700 -0.766 0.000 0.994 141 V N -2.621 117.148 119.914 -0.242 0.000 3.102 141 V HA 0.808 4.929 4.120 0.000 0.000 0.312 141 V C -1.081 175.001 176.094 -0.021 0.000 1.135 141 V CA -1.527 60.677 62.300 -0.161 0.000 1.022 141 V CB 1.926 33.634 31.823 -0.192 0.000 1.056 141 V HN -0.025 nan 8.190 nan 0.000 0.436 142 F N 0.302 120.162 119.950 -0.150 0.000 2.576 142 F HA 0.916 5.443 4.527 0.000 0.000 0.313 142 F C 0.449 176.222 175.800 -0.046 0.000 1.078 142 F CA -0.618 57.310 58.000 -0.120 0.000 0.921 142 F CB 0.844 39.789 39.000 -0.091 0.000 1.232 142 F HN 0.891 nan 8.300 nan 0.000 0.459 143 S N 0.000 115.786 115.700 0.143 0.000 2.498 143 S HA 0.000 4.470 4.470 0.000 0.000 0.327 143 S CA 0.000 58.265 58.200 0.109 0.000 1.107 143 S CB 0.000 63.305 63.200 0.176 0.000 0.593 143 S HN 0.000 nan 8.310 nan 0.000 0.517