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 1bjf_1_A DATA FIRST_RESID 5 DATA SEQUENCE NSKLRPEVMQ DLLESTDFTE HEIQEWYKGF LRDCPSGHLS MEEFKKIYGN DATA SEQUENCE FFPYGDASKF AEHVFRTFDA NGDGTIDFRE FIIALSVTSR GKLEQKLKWA DATA SEQUENCE FSMYDLDGNG YISKAEMLEI VQAIYKMVSS VMKMPEDEST PEKRTEKIFR DATA SEQUENCE QMDTNRDGKL SLEEFIRGAK SDPSIVRLLQ C 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.529 175.510 0.032 0.000 1.280 5 N CA 0.000 53.058 53.050 0.013 0.000 0.885 5 N CB 0.000 38.497 38.487 0.016 0.000 1.341 6 S N 1.642 117.355 115.700 0.022 0.000 4.150 6 S HA -0.465 3.972 4.470 -0.056 0.000 0.537 6 S C 0.208 174.928 174.600 0.200 0.000 1.375 6 S CA 2.341 60.578 58.200 0.061 0.000 3.753 6 S CB -2.188 60.995 63.200 -0.030 0.000 1.831 6 S HN 1.548 nan 8.310 nan 0.000 0.455 7 K N 0.856 121.378 120.400 0.204 0.000 5.778 7 K HA -0.164 4.123 4.320 -0.056 0.000 0.585 7 K C -0.599 176.082 176.600 0.135 0.000 1.547 7 K CA 0.558 56.939 56.287 0.157 0.000 1.421 7 K CB -1.608 30.941 32.500 0.082 0.000 1.834 7 K HN 0.941 nan 8.250 nan 0.000 0.313 8 L N 3.462 124.674 121.223 -0.018 0.000 2.456 8 L HA 0.103 4.410 4.340 -0.056 0.000 0.277 8 L C 0.725 177.508 176.870 -0.146 0.000 1.124 8 L CA 0.348 54.954 54.840 -0.390 0.000 0.880 8 L CB 0.352 42.021 42.059 -0.649 0.000 1.192 8 L HN 0.606 nan 8.230 nan 0.000 0.463 9 R N 6.952 127.401 120.500 -0.085 0.000 2.549 9 R HA -0.056 4.250 4.340 -0.056 0.000 0.336 9 R C -1.397 174.885 176.300 -0.031 0.000 0.891 9 R CA -0.716 55.369 56.100 -0.025 0.000 1.102 9 R CB 0.384 30.686 30.300 0.003 0.000 0.899 9 R HN 0.562 nan 8.270 nan 0.000 0.407 10 P HA -0.282 nan 4.420 nan 0.000 0.219 10 P C 0.510 177.807 177.300 -0.005 0.000 1.151 10 P CA 1.464 64.560 63.100 -0.008 0.000 0.850 10 P CB 0.154 31.855 31.700 0.002 0.000 0.784 11 E N -0.344 119.854 120.200 -0.003 0.000 2.051 11 E HA -0.145 4.171 4.350 -0.056 0.000 0.192 11 E C 2.118 178.715 176.600 -0.005 0.000 0.991 11 E CA 1.809 58.209 56.400 -0.001 0.000 0.799 11 E CB -1.597 28.105 29.700 0.004 0.000 0.748 11 E HN 0.320 nan 8.360 nan 0.000 0.449 12 V N -1.216 118.694 119.914 -0.006 0.000 2.667 12 V HA -0.085 4.002 4.120 -0.056 0.000 0.252 12 V C 2.295 178.384 176.094 -0.009 0.000 1.065 12 V CA 1.310 63.606 62.300 -0.007 0.000 1.083 12 V CB -0.449 31.377 31.823 0.004 0.000 0.692 12 V HN 0.034 nan 8.190 nan 0.000 0.468 13 M N 0.275 119.870 119.600 -0.008 0.000 2.358 13 M HA -0.140 4.306 4.480 -0.056 0.000 0.264 13 M C 2.161 178.463 176.300 0.003 0.000 1.064 13 M CA 2.085 57.388 55.300 0.004 0.000 1.093 13 M CB -0.782 31.819 32.600 0.001 0.000 1.401 13 M HN 0.716 nan 8.290 nan 0.000 0.440 14 Q N -0.386 119.411 119.800 -0.004 0.000 2.123 14 Q HA -0.147 4.159 4.340 -0.056 0.000 0.196 14 Q C 1.166 177.156 176.000 -0.017 0.000 0.958 14 Q CA 1.423 57.221 55.803 -0.007 0.000 0.841 14 Q CB 0.262 28.997 28.738 -0.005 0.000 0.915 14 Q HN 0.349 nan 8.270 nan 0.000 0.455 15 D N 0.731 121.117 120.400 -0.023 0.000 2.084 15 D HA -0.157 4.450 4.640 -0.056 0.000 0.194 15 D C 1.914 178.183 176.300 -0.053 0.000 0.990 15 D CA 1.151 55.129 54.000 -0.037 0.000 0.826 15 D CB -0.258 40.517 40.800 -0.040 0.000 0.971 15 D HN 0.253 nan 8.370 nan 0.000 0.453 16 L N -0.015 121.174 121.223 -0.057 0.000 2.127 16 L HA -0.163 4.144 4.340 -0.056 0.000 0.211 16 L C 2.204 179.047 176.870 -0.045 0.000 1.089 16 L CA 0.367 55.163 54.840 -0.073 0.000 0.757 16 L CB -0.304 41.711 42.059 -0.072 0.000 0.899 16 L HN 0.098 nan 8.230 nan 0.000 0.434 17 L N -0.131 121.078 121.223 -0.024 0.000 2.109 17 L HA -0.134 4.172 4.340 -0.056 0.000 0.207 17 L C 2.399 179.247 176.870 -0.037 0.000 1.086 17 L CA 1.714 56.545 54.840 -0.016 0.000 0.760 17 L CB -0.488 41.568 42.059 -0.004 0.000 0.910 17 L HN 0.222 nan 8.230 nan 0.000 0.437 18 E N -1.836 118.339 120.200 -0.041 0.000 2.299 18 E HA -0.043 4.273 4.350 -0.056 0.000 0.193 18 E C 1.938 178.499 176.600 -0.066 0.000 0.998 18 E CA 0.895 57.267 56.400 -0.046 0.000 0.851 18 E CB 0.117 29.795 29.700 -0.036 0.000 0.795 18 E HN 0.350 nan 8.360 nan 0.000 0.492 19 S N 0.086 115.737 115.700 -0.082 0.000 2.486 19 S HA -0.011 4.426 4.470 -0.056 0.000 0.220 19 S C 1.079 175.585 174.600 -0.157 0.000 1.011 19 S CA 0.745 58.879 58.200 -0.109 0.000 0.921 19 S CB 0.255 63.386 63.200 -0.115 0.000 0.785 19 S HN 0.396 nan 8.310 nan 0.000 0.517 20 T N -0.705 113.745 114.554 -0.174 0.000 2.678 20 T HA 0.437 4.753 4.350 -0.056 0.000 0.260 20 T C -0.524 174.022 174.700 -0.257 0.000 0.932 20 T CA -0.606 61.321 62.100 -0.288 0.000 1.043 20 T CB 0.929 69.566 68.868 -0.387 0.000 1.413 20 T HN -0.174 nan 8.240 nan 0.000 0.568 21 D N -0.869 119.294 120.400 -0.395 0.000 2.469 21 D HA 0.255 4.861 4.640 -0.056 0.000 0.213 21 D C -0.412 175.796 176.300 -0.154 0.000 1.135 21 D CA -0.050 53.794 54.000 -0.260 0.000 0.834 21 D CB 0.100 40.728 40.800 -0.286 0.000 1.009 21 D HN 0.312 nan 8.370 nan 0.000 0.507 22 F N 2.724 122.616 119.950 -0.096 0.000 2.538 22 F HA 0.111 4.617 4.527 -0.035 0.000 0.371 22 F C 1.872 177.634 175.800 -0.065 0.000 1.087 22 F CA -0.889 57.077 58.000 -0.056 0.000 1.250 22 F CB 0.229 39.180 39.000 -0.082 0.000 1.110 22 F HN -0.249 nan 8.300 nan 0.000 0.570 23 T N -0.858 113.764 114.554 0.115 0.000 2.698 23 T HA 0.110 4.426 4.350 -0.056 0.000 0.295 23 T C 1.248 175.868 174.700 -0.135 0.000 1.007 23 T CA -0.259 61.770 62.100 -0.119 0.000 0.980 23 T CB 0.638 69.248 68.868 -0.429 0.000 1.036 23 T HN 0.746 nan 8.240 nan 0.000 0.526 24 E N -0.008 120.059 120.200 -0.223 0.000 2.072 24 E HA -0.232 4.084 4.350 -0.056 0.000 0.191 24 E C 2.041 178.641 176.600 -0.000 0.000 0.985 24 E CA 1.275 57.644 56.400 -0.052 0.000 0.801 24 E CB -0.208 29.518 29.700 0.043 0.000 0.750 24 E HN 0.820 nan 8.360 nan 0.000 0.452 25 H N 0.141 119.261 119.070 0.083 0.000 2.357 25 H HA -0.001 4.525 4.556 -0.051 0.000 0.301 25 H C 1.819 177.195 175.328 0.079 0.000 1.082 25 H CA 1.219 57.307 56.048 0.066 0.000 1.342 25 H CB -0.578 29.209 29.762 0.042 0.000 1.389 25 H HN 0.310 nan 8.280 nan 0.000 0.511 26 E N 0.973 121.195 120.200 0.036 0.000 2.058 26 E HA -0.114 4.202 4.350 -0.056 0.000 0.194 26 E C 2.424 179.153 176.600 0.215 0.000 0.997 26 E CA 1.215 57.677 56.400 0.104 0.000 0.801 26 E CB -0.081 29.730 29.700 0.185 0.000 0.746 26 E HN 0.400 nan 8.360 nan 0.000 0.450 27 I N 0.723 121.416 120.570 0.204 0.000 2.361 27 I HA -0.275 3.862 4.170 -0.056 0.000 0.251 27 I C 2.519 178.829 176.117 0.321 0.000 1.133 27 I CA 0.986 62.453 61.300 0.279 0.000 1.413 27 I CB -0.118 38.003 38.000 0.201 0.000 1.073 27 I HN 0.100 nan 8.210 nan 0.000 0.424 28 Q N 0.580 120.503 119.800 0.205 0.000 2.245 28 Q HA -0.151 4.155 4.340 -0.056 0.000 0.201 28 Q C 2.007 178.104 176.000 0.161 0.000 0.955 28 Q CA 1.085 56.993 55.803 0.175 0.000 0.870 28 Q CB 0.187 29.005 28.738 0.133 0.000 0.945 28 Q HN 0.349 nan 8.270 nan 0.000 0.461 29 E N -0.780 119.488 120.200 0.114 0.000 2.046 29 E HA -0.152 4.164 4.350 -0.056 0.000 0.190 29 E C 1.606 178.211 176.600 0.009 0.000 0.982 29 E CA 0.731 57.121 56.400 -0.016 0.000 0.800 29 E CB -0.501 29.090 29.700 -0.181 0.000 0.756 29 E HN 0.482 nan 8.360 nan 0.000 0.449 30 W N 0.447 121.814 121.300 0.112 0.000 2.374 30 W HA -0.185 4.451 4.660 -0.040 0.000 0.288 30 W C 2.153 178.830 176.519 0.263 0.000 1.218 30 W CA 0.752 58.241 57.345 0.240 0.000 1.245 30 W CB -0.693 28.945 29.460 0.297 0.000 1.126 30 W HN 0.165 nan 8.180 nan 0.000 0.545 31 Y N 1.492 121.849 120.300 0.094 0.000 2.224 31 Y HA -0.228 4.290 4.550 -0.054 0.000 0.289 31 Y C 2.300 178.127 175.900 -0.121 0.000 1.146 31 Y CA 1.781 59.639 58.100 -0.404 0.000 1.182 31 Y CB -0.449 37.721 38.460 -0.484 0.000 0.983 31 Y HN -0.120 nan 8.280 nan 0.000 0.524 32 K N -1.048 119.329 120.400 -0.038 0.000 1.985 32 K HA -0.101 4.186 4.320 -0.056 0.000 0.210 32 K C 2.279 178.826 176.600 -0.089 0.000 1.047 32 K CA 1.288 57.508 56.287 -0.111 0.000 0.932 32 K CB -0.847 31.621 32.500 -0.055 0.000 0.716 32 K HN 0.357 nan 8.250 nan 0.000 0.439 33 G N 0.118 108.916 108.800 -0.002 0.000 2.586 33 G HA2 -0.214 3.713 3.960 -0.056 0.000 0.215 33 G HA3 -0.214 3.713 3.960 -0.056 0.000 0.215 33 G C 1.095 176.053 174.900 0.096 0.000 1.128 33 G CA 0.187 45.307 45.100 0.033 0.000 0.774 33 G HN 0.194 nan 8.290 nan 0.000 0.543 34 F N 0.134 120.022 119.950 -0.103 0.000 2.383 34 F HA 0.372 4.871 4.527 -0.047 0.000 0.287 34 F C 2.116 177.774 175.800 -0.238 0.000 1.069 34 F CA 0.150 58.043 58.000 -0.178 0.000 1.402 34 F CB 0.064 38.980 39.000 -0.141 0.000 1.116 34 F HN -0.016 nan 8.300 nan 0.000 0.549 35 L N 0.141 121.150 121.223 -0.357 0.000 2.551 35 L HA -0.026 4.281 4.340 -0.056 0.000 0.228 35 L C 2.193 178.876 176.870 -0.312 0.000 1.153 35 L CA 0.569 55.147 54.840 -0.438 0.000 0.851 35 L CB -0.332 41.415 42.059 -0.520 0.000 0.959 35 L HN 0.122 nan 8.230 nan 0.000 0.451 36 R N -0.458 119.897 120.500 -0.242 0.000 2.064 36 R HA -0.044 4.262 4.340 -0.056 0.000 0.221 36 R C 1.657 177.856 176.300 -0.169 0.000 1.136 36 R CA 0.968 56.966 56.100 -0.170 0.000 0.980 36 R CB -0.109 30.119 30.300 -0.120 0.000 0.876 36 R HN 0.266 nan 8.270 nan 0.000 0.437 37 D N -0.032 120.263 120.400 -0.175 0.000 2.144 37 D HA -0.092 4.514 4.640 -0.056 0.000 0.200 37 D C 0.383 176.549 176.300 -0.223 0.000 0.978 37 D CA 0.919 54.824 54.000 -0.158 0.000 0.833 37 D CB 0.104 40.839 40.800 -0.110 0.000 0.961 37 D HN 0.101 nan 8.370 nan 0.000 0.470 38 C N 1.464 120.530 119.300 -0.390 0.000 3.002 38 C HA 0.309 4.736 4.460 -0.056 0.000 0.248 38 C C -1.664 173.052 174.990 -0.458 0.000 1.153 38 C CA -1.837 56.917 59.018 -0.441 0.000 1.502 38 C CB 0.351 27.709 27.740 -0.638 0.000 1.805 38 C HN -0.008 nan 8.230 nan 0.000 0.450 39 P HA -0.144 nan 4.420 nan 0.000 0.217 39 P C 1.646 178.862 177.300 -0.140 0.000 1.148 39 P CA 1.815 64.795 63.100 -0.199 0.000 0.828 39 P CB 0.128 31.751 31.700 -0.128 0.000 0.783 40 S N -1.872 113.775 115.700 -0.089 0.000 2.481 40 S HA 0.093 4.530 4.470 -0.056 0.000 0.231 40 S C 1.782 176.457 174.600 0.125 0.000 0.996 40 S CA 0.744 58.976 58.200 0.052 0.000 0.942 40 S CB -1.501 61.757 63.200 0.096 0.000 0.768 40 S HN 0.303 nan 8.310 nan 0.000 0.520 41 G N 1.207 109.923 108.800 -0.140 0.000 2.143 41 G HA2 -0.199 3.727 3.960 -0.056 0.000 0.248 41 G HA3 -0.199 3.727 3.960 -0.056 0.000 0.248 41 G C -0.129 174.682 174.900 -0.148 0.000 0.991 41 G CA 0.334 45.330 45.100 -0.174 0.000 0.689 41 G HN 0.726 nan 8.290 nan 0.000 0.522 42 H N -1.093 118.018 119.070 0.068 0.000 2.856 42 H HA 0.461 4.984 4.556 -0.055 0.000 0.355 42 H C -0.349 175.067 175.328 0.146 0.000 1.079 42 H CA -0.754 55.407 56.048 0.189 0.000 1.240 42 H CB 1.674 31.521 29.762 0.142 0.000 1.701 42 H HN 0.111 nan 8.280 nan 0.000 0.527 43 L N 2.039 123.477 121.223 0.358 0.000 2.282 43 L HA 0.264 4.570 4.340 -0.056 0.000 0.288 43 L C 0.814 177.925 176.870 0.402 0.000 1.033 43 L CA -0.344 54.703 54.840 0.345 0.000 0.807 43 L CB 1.692 44.024 42.059 0.454 0.000 1.209 43 L HN 0.433 nan 8.230 nan 0.000 0.423 44 S N 1.801 117.662 115.700 0.269 0.000 2.693 44 S HA 0.220 4.656 4.470 -0.056 0.000 0.276 44 S C 0.924 175.531 174.600 0.011 0.000 1.192 44 S CA -0.628 57.673 58.200 0.168 0.000 0.994 44 S CB 1.197 64.437 63.200 0.067 0.000 1.012 44 S HN 0.641 nan 8.310 nan 0.000 0.550 45 M N 2.248 121.621 119.600 -0.378 0.000 2.082 45 M HA -0.110 4.336 4.480 -0.056 0.000 0.258 45 M C 1.922 178.088 176.300 -0.222 0.000 1.071 45 M CA 2.481 57.339 55.300 -0.737 0.000 1.103 45 M CB -1.055 31.170 32.600 -0.625 0.000 1.307 45 M HN 0.904 nan 8.290 nan 0.000 0.409 46 E N -0.349 119.779 120.200 -0.119 0.000 2.070 46 E HA -0.285 4.031 4.350 -0.056 0.000 0.197 46 E C 1.857 178.468 176.600 0.017 0.000 1.004 46 E CA 2.093 58.470 56.400 -0.039 0.000 0.805 46 E CB -0.263 29.417 29.700 -0.033 0.000 0.744 46 E HN 0.748 nan 8.360 nan 0.000 0.451 47 E N -0.229 120.000 120.200 0.048 0.000 2.023 47 E HA -0.213 4.104 4.350 -0.056 0.000 0.196 47 E C 1.934 178.615 176.600 0.135 0.000 1.003 47 E CA 1.594 58.043 56.400 0.081 0.000 0.809 47 E CB -0.383 29.382 29.700 0.109 0.000 0.755 47 E HN 0.312 nan 8.360 nan 0.000 0.449 48 F N 1.959 121.961 119.950 0.087 0.000 2.095 48 F HA -0.218 4.276 4.527 -0.056 0.000 0.298 48 F C 2.272 178.144 175.800 0.120 0.000 1.104 48 F CA 1.718 59.822 58.000 0.173 0.000 1.232 48 F CB -0.002 39.214 39.000 0.361 0.000 0.987 48 F HN -0.197 nan 8.300 nan 0.000 0.475 49 K N 0.470 121.022 120.400 0.254 0.000 2.152 49 K HA -0.228 4.058 4.320 -0.056 0.000 0.206 49 K C 2.242 178.855 176.600 0.022 0.000 1.048 49 K CA 1.314 57.683 56.287 0.137 0.000 0.933 49 K CB -0.235 32.316 32.500 0.086 0.000 0.721 49 K HN 0.148 nan 8.250 nan 0.000 0.447 50 K N 0.832 121.228 120.400 -0.008 0.000 2.432 50 K HA -0.024 4.263 4.320 -0.056 0.000 0.196 50 K C 1.701 178.228 176.600 -0.122 0.000 1.038 50 K CA 0.564 56.825 56.287 -0.045 0.000 0.986 50 K CB 0.164 32.646 32.500 -0.031 0.000 0.782 50 K HN 0.245 nan 8.250 nan 0.000 0.485 51 I N -0.787 119.663 120.570 -0.200 0.000 2.628 51 I HA -0.167 3.969 4.170 -0.056 0.000 0.255 51 I C 1.796 177.501 176.117 -0.686 0.000 1.119 51 I CA 0.403 61.478 61.300 -0.375 0.000 1.448 51 I CB -0.228 37.572 38.000 -0.333 0.000 1.133 51 I HN 0.002 nan 8.210 nan 0.000 0.438 52 Y N 1.785 121.654 120.300 -0.718 0.000 2.403 52 Y HA -0.124 4.391 4.550 -0.058 0.000 0.291 52 Y C 2.386 178.138 175.900 -0.247 0.000 1.143 52 Y CA 1.438 59.178 58.100 -0.599 0.000 1.257 52 Y CB -0.371 37.935 38.460 -0.256 0.000 0.984 52 Y HN 0.094 nan 8.280 nan 0.000 0.550 53 G N -0.901 107.868 108.800 -0.051 0.000 2.448 53 G HA2 -0.232 3.694 3.960 -0.056 0.000 0.218 53 G HA3 -0.232 3.694 3.960 -0.056 0.000 0.218 53 G C 1.376 176.250 174.900 -0.043 0.000 1.135 53 G CA 0.698 45.827 45.100 0.048 0.000 0.784 53 G HN 0.448 nan 8.290 nan 0.000 0.543 54 N N -0.438 118.135 118.700 -0.212 0.000 2.459 54 N HA -0.022 4.685 4.740 -0.056 0.000 0.181 54 N C 1.471 176.931 175.510 -0.082 0.000 1.046 54 N CA 0.162 53.109 53.050 -0.171 0.000 0.904 54 N CB -0.063 38.292 38.487 -0.220 0.000 0.964 54 N HN 0.181 nan 8.380 nan 0.000 0.444 55 F N 0.300 120.103 119.950 -0.246 0.000 2.149 55 F HA 0.046 4.539 4.527 -0.058 0.000 0.294 55 F C 0.646 176.117 175.800 -0.548 0.000 1.095 55 F CA 0.517 58.212 58.000 -0.508 0.000 1.276 55 F CB -0.519 37.959 39.000 -0.869 0.000 1.023 55 F HN -0.116 nan 8.300 nan 0.000 0.480 56 F N 1.437 121.502 119.950 0.191 0.000 2.434 56 F HA 0.359 4.851 4.527 -0.058 0.000 0.316 56 F C -1.511 174.337 175.800 0.079 0.000 1.222 56 F CA -2.635 55.452 58.000 0.144 0.000 1.207 56 F CB -0.327 38.762 39.000 0.148 0.000 1.466 56 F HN -0.178 nan 8.300 nan 0.000 0.545 57 P HA -0.202 nan 4.420 nan 0.000 0.221 57 P C -0.179 176.976 177.300 -0.242 0.000 1.145 57 P CA 1.380 64.422 63.100 -0.097 0.000 0.795 57 P CB -0.011 31.570 31.700 -0.198 0.000 0.775 58 Y N 0.608 120.991 120.300 0.138 0.000 2.841 58 Y HA 0.587 5.103 4.550 -0.056 0.000 0.329 58 Y C 1.188 177.160 175.900 0.121 0.000 1.062 58 Y CA 0.158 58.323 58.100 0.108 0.000 1.281 58 Y CB 0.808 39.321 38.460 0.087 0.000 1.147 58 Y HN 0.047 nan 8.280 nan 0.000 0.521 59 G N 1.698 110.603 108.800 0.175 0.000 2.348 59 G HA2 -0.033 3.893 3.960 -0.056 0.000 0.606 59 G HA3 -0.033 3.893 3.960 -0.056 0.000 0.606 59 G C -1.772 173.195 174.900 0.111 0.000 1.466 59 G CA -1.388 43.789 45.100 0.128 0.000 0.950 59 G HN 0.435 nan 8.290 nan 0.000 0.657 60 D N -0.120 120.326 120.400 0.077 0.000 2.390 60 D HA 0.608 5.215 4.640 -0.056 0.000 0.249 60 D C 0.907 177.272 176.300 0.108 0.000 1.144 60 D CA 0.988 55.040 54.000 0.087 0.000 0.880 60 D CB 1.098 41.940 40.800 0.070 0.000 1.182 60 D HN 1.197 nan 8.370 nan 0.000 0.451 61 A N 2.467 125.394 122.820 0.178 0.000 2.701 61 A HA 0.104 4.391 4.320 -0.056 0.000 0.241 61 A C 1.677 179.436 177.584 0.291 0.000 1.231 61 A CA 0.354 52.564 52.037 0.287 0.000 1.003 61 A CB -0.354 18.934 19.000 0.481 0.000 1.281 61 A HN 0.519 nan 8.150 nan 0.000 0.600 62 S N 1.112 116.922 115.700 0.184 0.000 2.382 62 S HA -0.235 4.201 4.470 -0.056 0.000 0.228 62 S C 1.892 176.555 174.600 0.105 0.000 1.027 62 S CA 1.764 60.043 58.200 0.132 0.000 0.991 62 S CB -0.278 62.970 63.200 0.079 0.000 0.823 62 S HN 0.491 nan 8.310 nan 0.000 0.469 63 K N 1.042 121.509 120.400 0.113 0.000 2.062 63 K HA 0.056 4.342 4.320 -0.056 0.000 0.205 63 K C 1.805 178.438 176.600 0.055 0.000 1.051 63 K CA 1.191 57.509 56.287 0.052 0.000 0.941 63 K CB -0.821 31.734 32.500 0.092 0.000 0.719 63 K HN 0.341 nan 8.250 nan 0.000 0.440 64 F N 1.091 121.093 119.950 0.087 0.000 2.186 64 F HA 0.010 4.504 4.527 -0.055 0.000 0.299 64 F C 1.907 177.761 175.800 0.091 0.000 1.090 64 F CA 1.401 59.503 58.000 0.170 0.000 1.307 64 F CB -0.672 38.453 39.000 0.207 0.000 1.019 64 F HN 0.120 nan 8.300 nan 0.000 0.489 65 A N 0.264 123.146 122.820 0.104 0.000 1.917 65 A HA -0.259 4.028 4.320 -0.056 0.000 0.219 65 A C 2.102 179.731 177.584 0.075 0.000 1.182 65 A CA 2.092 54.156 52.037 0.045 0.000 0.633 65 A CB -0.948 18.183 19.000 0.219 0.000 0.819 65 A HN 0.584 nan 8.150 nan 0.000 0.448 66 E N -1.102 119.064 120.200 -0.057 0.000 2.085 66 E HA -0.209 4.107 4.350 -0.056 0.000 0.194 66 E C 2.014 178.512 176.600 -0.170 0.000 0.994 66 E CA 1.326 57.639 56.400 -0.146 0.000 0.801 66 E CB -0.321 29.222 29.700 -0.262 0.000 0.743 66 E HN 0.725 nan 8.360 nan 0.000 0.453 67 H N -0.160 118.827 119.070 -0.138 0.000 2.321 67 H HA -0.093 4.429 4.556 -0.057 0.000 0.300 67 H C 2.479 177.633 175.328 -0.291 0.000 1.087 67 H CA 1.566 57.485 56.048 -0.215 0.000 1.319 67 H CB -0.651 28.953 29.762 -0.263 0.000 1.379 67 H HN 0.169 nan 8.280 nan 0.000 0.501 68 V N 0.384 120.133 119.914 -0.276 0.000 2.626 68 V HA -0.178 3.908 4.120 -0.056 0.000 0.252 68 V C 2.159 178.135 176.094 -0.197 0.000 1.067 68 V CA 1.385 63.541 62.300 -0.240 0.000 1.081 68 V CB -0.872 30.873 31.823 -0.131 0.000 0.686 68 V HN 0.183 nan 8.190 nan 0.000 0.468 69 F N 1.810 121.518 119.950 -0.403 0.000 2.128 69 F HA 0.005 4.504 4.527 -0.048 0.000 0.295 69 F C 2.620 178.258 175.800 -0.271 0.000 1.100 69 F CA 2.247 59.916 58.000 -0.552 0.000 1.260 69 F CB -0.407 38.242 39.000 -0.584 0.000 1.009 69 F HN 0.150 nan 8.300 nan 0.000 0.476 70 R N 0.122 120.639 120.500 0.028 0.000 2.096 70 R HA -0.205 4.101 4.340 -0.056 0.000 0.240 70 R C 2.142 178.367 176.300 -0.124 0.000 1.139 70 R CA 2.453 58.552 56.100 -0.002 0.000 0.952 70 R CB -1.003 29.310 30.300 0.022 0.000 0.854 70 R HN 0.479 nan 8.270 nan 0.000 0.436 71 T N -1.948 112.479 114.554 -0.212 0.000 2.867 71 T HA -0.075 4.242 4.350 -0.056 0.000 0.268 71 T C 1.437 175.967 174.700 -0.284 0.000 1.057 71 T CA 0.908 62.841 62.100 -0.278 0.000 1.136 71 T CB -0.221 68.420 68.868 -0.378 0.000 0.874 71 T HN 0.204 nan 8.240 nan 0.000 0.466 72 F N 1.749 121.604 119.950 -0.157 0.000 2.765 72 F HA 0.370 4.857 4.527 -0.067 0.000 0.302 72 F C 0.697 176.297 175.800 -0.333 0.000 1.111 72 F CA -1.535 56.319 58.000 -0.243 0.000 1.359 72 F CB -0.245 38.590 39.000 -0.275 0.000 1.097 72 F HN 0.200 nan 8.300 nan 0.000 0.577 73 D N 0.464 120.717 120.400 -0.244 0.000 2.524 73 D HA 0.393 4.999 4.640 -0.056 0.000 0.222 73 D C 1.330 177.562 176.300 -0.113 0.000 1.142 73 D CA 0.101 53.932 54.000 -0.281 0.000 0.973 73 D CB 0.717 41.264 40.800 -0.422 0.000 1.025 73 D HN 0.103 nan 8.370 nan 0.000 0.519 74 A N 4.241 127.022 122.820 -0.065 0.000 1.869 74 A HA -0.324 3.962 4.320 -0.056 0.000 0.218 74 A C 1.919 179.491 177.584 -0.021 0.000 1.203 74 A CA 2.133 54.151 52.037 -0.030 0.000 0.638 74 A CB -0.761 18.223 19.000 -0.027 0.000 0.831 74 A HN 0.683 nan 8.150 nan 0.000 0.450 75 N N -1.056 117.636 118.700 -0.015 0.000 2.309 75 N HA 0.203 4.909 4.740 -0.056 0.000 0.182 75 N C 1.151 176.665 175.510 0.006 0.000 1.018 75 N CA 1.494 54.545 53.050 0.002 0.000 0.876 75 N CB -0.855 37.642 38.487 0.017 0.000 0.972 75 N HN 1.213 nan 8.380 nan 0.000 0.434 76 G N 0.706 109.507 108.800 0.001 0.000 2.182 76 G HA2 -0.256 3.671 3.960 -0.056 0.000 0.248 76 G HA3 -0.256 3.671 3.960 -0.056 0.000 0.248 76 G C 0.132 175.055 174.900 0.040 0.000 1.042 76 G CA 0.444 45.554 45.100 0.016 0.000 0.775 76 G HN 0.683 nan 8.290 nan 0.000 0.501 77 D N -0.838 119.591 120.400 0.050 0.000 2.339 77 D HA 0.358 4.965 4.640 -0.056 0.000 0.217 77 D C 1.837 178.195 176.300 0.097 0.000 1.050 77 D CA 0.702 54.741 54.000 0.065 0.000 0.856 77 D CB -0.385 40.454 40.800 0.066 0.000 0.922 77 D HN 1.563 nan 8.370 nan 0.000 0.518 78 G N -0.083 108.805 108.800 0.146 0.000 2.194 78 G HA2 -0.221 3.705 3.960 -0.056 0.000 0.236 78 G HA3 -0.221 3.705 3.960 -0.056 0.000 0.236 78 G C 0.415 175.543 174.900 0.381 0.000 0.987 78 G CA 0.496 45.739 45.100 0.238 0.000 0.635 78 G HN 0.863 nan 8.290 nan 0.000 0.520 79 T N -1.596 113.134 114.554 0.294 0.000 2.901 79 T HA 0.758 5.074 4.350 -0.056 0.000 0.293 79 T C -0.443 174.360 174.700 0.173 0.000 1.084 79 T CA -0.870 61.440 62.100 0.351 0.000 1.008 79 T CB 2.632 71.683 68.868 0.304 0.000 1.170 79 T HN 0.535 nan 8.240 nan 0.000 0.509 80 I N 2.846 123.531 120.570 0.192 0.000 2.390 80 I HA 0.283 4.419 4.170 -0.056 0.000 0.283 80 I C -0.391 175.853 176.117 0.212 0.000 1.016 80 I CA -0.832 60.512 61.300 0.073 0.000 1.151 80 I CB 1.032 39.014 38.000 -0.032 0.000 1.293 80 I HN 0.806 nan 8.210 nan 0.000 0.458 81 D N 4.541 125.024 120.400 0.139 0.000 2.377 81 D HA -0.030 4.577 4.640 -0.056 0.000 0.245 81 D C 0.993 177.318 176.300 0.041 0.000 1.196 81 D CA -0.432 53.625 54.000 0.094 0.000 0.962 81 D CB 0.716 41.542 40.800 0.043 0.000 1.127 81 D HN 0.391 nan 8.370 nan 0.000 0.471 82 F N 0.022 119.875 119.950 -0.162 0.000 2.154 82 F HA -0.170 4.332 4.527 -0.042 0.000 0.301 82 F C 2.259 177.949 175.800 -0.182 0.000 1.087 82 F CA 1.678 59.369 58.000 -0.516 0.000 1.274 82 F CB -0.163 38.712 39.000 -0.208 0.000 1.009 82 F HN 0.356 nan 8.300 nan 0.000 0.485 83 R N 0.544 120.895 120.500 -0.248 0.000 2.088 83 R HA -0.200 4.106 4.340 -0.056 0.000 0.232 83 R C 2.236 178.348 176.300 -0.314 0.000 1.136 83 R CA 2.286 58.199 56.100 -0.313 0.000 0.926 83 R CB -0.541 29.686 30.300 -0.122 0.000 0.837 83 R HN 0.387 nan 8.270 nan 0.000 0.429 84 E N -0.337 119.753 120.200 -0.183 0.000 2.160 84 E HA -0.234 4.082 4.350 -0.056 0.000 0.195 84 E C 1.725 178.187 176.600 -0.229 0.000 0.991 84 E CA 1.370 57.668 56.400 -0.169 0.000 0.810 84 E CB -0.299 29.340 29.700 -0.101 0.000 0.742 84 E HN 0.329 nan 8.360 nan 0.000 0.466 85 F N 1.820 121.535 119.950 -0.392 0.000 2.031 85 F HA -0.235 4.263 4.527 -0.047 0.000 0.295 85 F C 2.025 177.518 175.800 -0.511 0.000 1.133 85 F CA 1.303 59.053 58.000 -0.416 0.000 1.188 85 F CB -0.327 38.364 39.000 -0.515 0.000 0.974 85 F HN -0.109 nan 8.300 nan 0.000 0.473 86 I N 1.045 121.032 120.570 -0.972 0.000 2.194 86 I HA -0.330 3.806 4.170 -0.056 0.000 0.246 86 I C 2.569 178.306 176.117 -0.633 0.000 1.093 86 I CA 1.708 62.412 61.300 -0.993 0.000 1.355 86 I CB -1.270 36.213 38.000 -0.861 0.000 1.046 86 I HN 0.320 nan 8.210 nan 0.000 0.413 87 I N 0.697 120.958 120.570 -0.516 0.000 2.179 87 I HA -0.280 3.856 4.170 -0.056 0.000 0.242 87 I C 2.783 178.591 176.117 -0.515 0.000 1.088 87 I CA 1.379 62.430 61.300 -0.416 0.000 1.357 87 I CB -0.574 37.250 38.000 -0.293 0.000 1.051 87 I HN 0.131 nan 8.210 nan 0.000 0.409 88 A N 1.039 123.470 122.820 -0.648 0.000 1.892 88 A HA -0.226 4.060 4.320 -0.056 0.000 0.218 88 A C 2.371 179.417 177.584 -0.897 0.000 1.188 88 A CA 1.681 53.066 52.037 -1.085 0.000 0.631 88 A CB -0.997 17.228 19.000 -1.292 0.000 0.822 88 A HN 0.403 nan 8.150 nan 0.000 0.447 89 L N -0.965 119.797 121.223 -0.768 0.000 2.012 89 L HA -0.193 4.113 4.340 -0.056 0.000 0.210 89 L C 2.990 179.585 176.870 -0.457 0.000 1.073 89 L CA 1.728 56.200 54.840 -0.612 0.000 0.748 89 L CB -0.463 41.106 42.059 -0.818 0.000 0.891 89 L HN 0.542 nan 8.230 nan 0.000 0.431 90 S N -0.707 114.683 115.700 -0.516 0.000 2.351 90 S HA -0.228 4.209 4.470 -0.056 0.000 0.220 90 S C 1.944 176.281 174.600 -0.439 0.000 1.035 90 S CA 1.757 59.570 58.200 -0.646 0.000 1.031 90 S CB -0.359 62.426 63.200 -0.691 0.000 0.928 90 S HN 0.308 nan 8.310 nan 0.000 0.433 91 V N 1.198 120.888 119.914 -0.373 0.000 2.407 91 V HA -0.131 3.955 4.120 -0.056 0.000 0.248 91 V C 2.114 178.067 176.094 -0.235 0.000 1.055 91 V CA 2.701 64.853 62.300 -0.247 0.000 1.049 91 V CB -1.176 30.543 31.823 -0.173 0.000 0.662 91 V HN 0.672 nan 8.190 nan 0.000 0.455 92 T N 0.602 114.935 114.554 -0.368 0.000 2.612 92 T HA -0.126 4.190 4.350 -0.056 0.000 0.251 92 T C 2.027 176.644 174.700 -0.138 0.000 1.090 92 T CA 2.143 64.058 62.100 -0.310 0.000 1.198 92 T CB -0.632 68.003 68.868 -0.388 0.000 0.878 92 T HN 0.789 nan 8.240 nan 0.000 0.401 93 S N 2.294 117.909 115.700 -0.142 0.000 2.363 93 S HA -0.041 4.395 4.470 -0.056 0.000 0.218 93 S C 1.446 176.008 174.600 -0.064 0.000 1.035 93 S CA 0.648 58.811 58.200 -0.062 0.000 1.043 93 S CB -0.383 62.799 63.200 -0.029 0.000 0.986 93 S HN 0.320 nan 8.310 nan 0.000 0.423 94 R N 0.946 121.366 120.500 -0.132 0.000 2.527 94 R HA 0.562 4.868 4.340 -0.056 0.000 0.236 94 R C 0.347 176.559 176.300 -0.148 0.000 1.257 94 R CA 0.359 56.371 56.100 -0.148 0.000 1.088 94 R CB -0.499 29.637 30.300 -0.274 0.000 1.396 94 R HN 0.730 nan 8.270 nan 0.000 0.571 95 G N 1.056 109.769 108.800 -0.146 0.000 2.895 95 G HA2 -0.183 3.743 3.960 -0.056 0.000 0.686 95 G HA3 -0.183 3.743 3.960 -0.056 0.000 0.686 95 G C -1.025 173.852 174.900 -0.038 0.000 1.108 95 G CA -0.777 44.259 45.100 -0.107 0.000 0.761 95 G HN 0.359 nan 8.290 nan 0.000 0.611 96 K N 0.865 121.249 120.400 -0.026 0.000 2.180 96 K HA 0.400 4.686 4.320 -0.056 0.000 0.251 96 K C 1.666 178.288 176.600 0.038 0.000 1.014 96 K CA -0.472 55.816 56.287 0.002 0.000 0.913 96 K CB 0.913 33.410 32.500 -0.005 0.000 1.008 96 K HN 0.458 nan 8.250 nan 0.000 0.490 97 L N 2.463 123.714 121.223 0.047 0.000 2.079 97 L HA -0.203 4.104 4.340 -0.056 0.000 0.210 97 L C 2.010 178.931 176.870 0.085 0.000 1.081 97 L CA 1.813 56.698 54.840 0.075 0.000 0.752 97 L CB -0.512 41.580 42.059 0.054 0.000 0.896 97 L HN 0.776 nan 8.230 nan 0.000 0.433 98 E N -1.468 118.765 120.200 0.055 0.000 2.333 98 E HA -0.266 4.050 4.350 -0.056 0.000 0.198 98 E C 1.765 178.407 176.600 0.071 0.000 1.007 98 E CA 1.301 57.734 56.400 0.054 0.000 0.845 98 E CB -0.367 29.349 29.700 0.027 0.000 0.766 98 E HN 0.713 nan 8.360 nan 0.000 0.507 99 Q N 0.944 120.789 119.800 0.076 0.000 2.134 99 Q HA 0.041 4.348 4.340 -0.056 0.000 0.195 99 Q C 1.934 178.041 176.000 0.178 0.000 0.958 99 Q CA 0.649 56.505 55.803 0.089 0.000 0.840 99 Q CB 0.022 28.785 28.738 0.042 0.000 0.918 99 Q HN 0.175 nan 8.270 nan 0.000 0.467 100 K N 0.866 121.394 120.400 0.214 0.000 2.360 100 K HA -0.102 4.184 4.320 -0.056 0.000 0.201 100 K C 1.963 178.800 176.600 0.395 0.000 1.046 100 K CA 0.784 57.300 56.287 0.381 0.000 0.940 100 K CB -0.073 32.632 32.500 0.343 0.000 0.748 100 K HN 0.185 nan 8.250 nan 0.000 0.465 101 L N 1.012 122.404 121.223 0.282 0.000 2.044 101 L HA -0.164 4.142 4.340 -0.056 0.000 0.205 101 L C 2.654 179.680 176.870 0.260 0.000 1.075 101 L CA 1.044 56.074 54.840 0.317 0.000 0.747 101 L CB -0.528 41.686 42.059 0.259 0.000 0.903 101 L HN 0.139 nan 8.230 nan 0.000 0.435 102 K N 0.372 120.887 120.400 0.192 0.000 1.991 102 K HA -0.282 4.004 4.320 -0.056 0.000 0.212 102 K C 2.157 178.846 176.600 0.147 0.000 1.049 102 K CA 2.276 58.642 56.287 0.133 0.000 0.932 102 K CB -0.657 31.907 32.500 0.108 0.000 0.717 102 K HN 0.349 nan 8.250 nan 0.000 0.441 103 W N 1.577 122.916 121.300 0.064 0.000 2.318 103 W HA -0.255 4.367 4.660 -0.064 0.000 0.313 103 W C 2.019 178.529 176.519 -0.014 0.000 1.221 103 W CA 2.855 60.206 57.345 0.010 0.000 1.266 103 W CB -0.815 28.693 29.460 0.080 0.000 1.150 103 W HN 0.235 nan 8.180 nan 0.000 0.496 104 A N 0.045 122.570 122.820 -0.492 0.000 1.883 104 A HA -0.219 4.067 4.320 -0.056 0.000 0.217 104 A C 2.102 179.435 177.584 -0.418 0.000 1.186 104 A CA 1.784 53.436 52.037 -0.641 0.000 0.624 104 A CB -1.621 17.348 19.000 -0.053 0.000 0.822 104 A HN 0.517 nan 8.150 nan 0.000 0.444 105 F N 1.924 121.586 119.950 -0.479 0.000 2.095 105 F HA -0.235 4.258 4.527 -0.057 0.000 0.298 105 F C 2.857 178.425 175.800 -0.387 0.000 1.104 105 F CA 2.272 59.887 58.000 -0.641 0.000 1.232 105 F CB -0.288 38.367 39.000 -0.575 0.000 0.987 105 F HN 0.338 nan 8.300 nan 0.000 0.475 106 S N -0.118 115.506 115.700 -0.126 0.000 2.419 106 S HA -0.299 4.138 4.470 -0.056 0.000 0.235 106 S C 1.947 176.354 174.600 -0.322 0.000 1.019 106 S CA 1.299 59.402 58.200 -0.163 0.000 0.982 106 S CB -0.804 62.349 63.200 -0.080 0.000 0.789 106 S HN 0.529 nan 8.310 nan 0.000 0.490 107 M N 0.780 120.078 119.600 -0.504 0.000 2.086 107 M HA 0.016 4.463 4.480 -0.056 0.000 0.261 107 M C 1.610 177.561 176.300 -0.581 0.000 1.067 107 M CA 1.618 56.552 55.300 -0.611 0.000 1.116 107 M CB -0.580 31.472 32.600 -0.913 0.000 1.348 107 M HN 0.356 nan 8.290 nan 0.000 0.407 108 Y N -0.810 119.204 120.300 -0.477 0.000 2.269 108 Y HA 0.010 4.526 4.550 -0.058 0.000 0.294 108 Y C 0.964 176.604 175.900 -0.433 0.000 1.120 108 Y CA 0.890 58.730 58.100 -0.434 0.000 1.159 108 Y CB -0.658 37.524 38.460 -0.464 0.000 1.024 108 Y HN 0.135 nan 8.280 nan 0.000 0.532 109 D N 1.177 121.326 120.400 -0.418 0.000 2.540 109 D HA -0.014 4.592 4.640 -0.056 0.000 0.237 109 D C 1.103 177.294 176.300 -0.182 0.000 1.181 109 D CA 0.310 54.104 54.000 -0.343 0.000 1.119 109 D CB -0.295 40.253 40.800 -0.420 0.000 1.119 109 D HN 0.246 nan 8.370 nan 0.000 0.498 110 L N 1.404 122.545 121.223 -0.138 0.000 2.042 110 L HA -0.180 4.126 4.340 -0.056 0.000 0.210 110 L C 1.514 178.358 176.870 -0.043 0.000 1.076 110 L CA 1.367 56.153 54.840 -0.089 0.000 0.749 110 L CB -0.389 41.630 42.059 -0.067 0.000 0.893 110 L HN 0.337 nan 8.230 nan 0.000 0.432 111 D N -0.860 119.521 120.400 -0.030 0.000 2.342 111 D HA 0.096 4.702 4.640 -0.056 0.000 0.221 111 D C 1.385 177.680 176.300 -0.008 0.000 1.101 111 D CA 0.386 54.380 54.000 -0.009 0.000 0.837 111 D CB -0.144 40.660 40.800 0.006 0.000 0.938 111 D HN 0.205 nan 8.370 nan 0.000 0.508 112 G N 2.169 110.956 108.800 -0.021 0.000 2.309 112 G HA2 -0.430 3.496 3.960 -0.056 0.000 0.286 112 G HA3 -0.430 3.496 3.960 -0.056 0.000 0.286 112 G C 0.921 175.824 174.900 0.004 0.000 1.002 112 G CA 0.755 45.852 45.100 -0.005 0.000 0.786 112 G HN 0.615 nan 8.290 nan 0.000 0.511 113 N N 0.228 118.933 118.700 0.009 0.000 2.515 113 N HA 0.235 4.942 4.740 -0.056 0.000 0.191 113 N C 1.649 177.120 175.510 -0.066 0.000 1.182 113 N CA 1.038 54.089 53.050 0.002 0.000 0.879 113 N CB -0.330 38.186 38.487 0.049 0.000 0.984 113 N HN 1.527 nan 8.380 nan 0.000 0.453 114 G N -1.007 107.777 108.800 -0.028 0.000 2.176 114 G HA2 -0.259 3.667 3.960 -0.056 0.000 0.253 114 G HA3 -0.259 3.667 3.960 -0.056 0.000 0.253 114 G C -0.607 174.219 174.900 -0.123 0.000 0.979 114 G CA 0.399 45.440 45.100 -0.099 0.000 0.641 114 G HN 0.402 nan 8.290 nan 0.000 0.530 115 Y N -0.680 119.727 120.300 0.179 0.000 2.545 115 Y HA 0.709 5.227 4.550 -0.054 0.000 0.348 115 Y C 0.375 176.263 175.900 -0.021 0.000 1.002 115 Y CA -1.683 56.499 58.100 0.136 0.000 1.039 115 Y CB 1.519 40.030 38.460 0.085 0.000 1.271 115 Y HN 0.068 nan 8.280 nan 0.000 0.467 116 I N 2.753 123.410 120.570 0.144 0.000 2.388 116 I HA 0.262 4.399 4.170 -0.056 0.000 0.281 116 I C -0.191 176.038 176.117 0.187 0.000 1.046 116 I CA -0.556 60.737 61.300 -0.011 0.000 1.187 116 I CB 0.667 38.529 38.000 -0.231 0.000 1.351 116 I HN 0.571 nan 8.210 nan 0.000 0.472 117 S N 4.725 120.506 115.700 0.136 0.000 2.589 117 S HA 0.227 4.663 4.470 -0.056 0.000 0.265 117 S C 1.102 175.740 174.600 0.063 0.000 1.342 117 S CA -0.676 57.590 58.200 0.111 0.000 1.005 117 S CB 1.434 64.646 63.200 0.021 0.000 0.909 117 S HN 0.548 nan 8.310 nan 0.000 0.555 118 K N 0.806 121.047 120.400 -0.265 0.000 2.063 118 K HA -0.152 4.134 4.320 -0.056 0.000 0.208 118 K C 2.425 178.855 176.600 -0.283 0.000 1.048 118 K CA 1.368 57.247 56.287 -0.681 0.000 0.928 118 K CB -0.704 31.384 32.500 -0.685 0.000 0.713 118 K HN 0.733 nan 8.250 nan 0.000 0.442 119 A N 1.630 124.353 122.820 -0.162 0.000 1.902 119 A HA -0.225 4.062 4.320 -0.056 0.000 0.217 119 A C 1.910 179.466 177.584 -0.045 0.000 1.181 119 A CA 1.595 53.577 52.037 -0.092 0.000 0.623 119 A CB -0.398 18.563 19.000 -0.065 0.000 0.818 119 A HN 0.323 nan 8.150 nan 0.000 0.443 120 E N -1.058 119.130 120.200 -0.020 0.000 2.051 120 E HA -0.215 4.101 4.350 -0.056 0.000 0.192 120 E C 2.074 178.703 176.600 0.049 0.000 0.991 120 E CA 1.468 57.867 56.400 -0.001 0.000 0.799 120 E CB -0.268 29.426 29.700 -0.010 0.000 0.748 120 E HN 0.730 nan 8.360 nan 0.000 0.449 121 M N 0.748 120.400 119.600 0.087 0.000 2.159 121 M HA -0.154 4.293 4.480 -0.056 0.000 0.263 121 M C 2.227 178.591 176.300 0.106 0.000 1.063 121 M CA 1.020 56.413 55.300 0.154 0.000 1.110 121 M CB 0.061 32.753 32.600 0.153 0.000 1.374 121 M HN 0.131 nan 8.290 nan 0.000 0.411 122 L N 0.775 122.001 121.223 0.005 0.000 1.994 122 L HA -0.212 4.094 4.340 -0.056 0.000 0.208 122 L C 2.290 179.150 176.870 -0.017 0.000 1.071 122 L CA 2.248 57.064 54.840 -0.041 0.000 0.745 122 L CB -0.825 41.181 42.059 -0.087 0.000 0.892 122 L HN 0.458 nan 8.230 nan 0.000 0.431 123 E N -0.666 119.534 120.200 0.000 0.000 2.085 123 E HA -0.245 4.071 4.350 -0.056 0.000 0.194 123 E C 2.157 178.784 176.600 0.044 0.000 0.994 123 E CA 1.418 57.831 56.400 0.021 0.000 0.801 123 E CB -0.015 29.697 29.700 0.021 0.000 0.743 123 E HN 0.467 nan 8.360 nan 0.000 0.453 124 I N 0.753 121.340 120.570 0.028 0.000 2.202 124 I HA -0.205 3.931 4.170 -0.056 0.000 0.242 124 I C 2.490 178.676 176.117 0.115 0.000 1.091 124 I CA 0.763 62.080 61.300 0.029 0.000 1.368 124 I CB -1.007 36.958 38.000 -0.057 0.000 1.058 124 I HN 0.089 nan 8.210 nan 0.000 0.410 125 V N 0.637 120.620 119.914 0.114 0.000 2.469 125 V HA -0.286 3.800 4.120 -0.056 0.000 0.251 125 V C 2.507 178.573 176.094 -0.048 0.000 1.064 125 V CA 1.495 63.823 62.300 0.046 0.000 1.066 125 V CB -0.783 31.014 31.823 -0.043 0.000 0.667 125 V HN 0.482 nan 8.190 nan 0.000 0.461 126 Q N -0.178 119.599 119.800 -0.038 0.000 2.016 126 Q HA -0.156 4.150 4.340 -0.056 0.000 0.200 126 Q C 2.507 178.554 176.000 0.077 0.000 0.978 126 Q CA 1.766 57.559 55.803 -0.017 0.000 0.833 126 Q CB -0.448 28.289 28.738 -0.001 0.000 0.895 126 Q HN 0.654 nan 8.270 nan 0.000 0.427 127 A N 0.905 123.798 122.820 0.121 0.000 1.948 127 A HA -0.208 4.078 4.320 -0.056 0.000 0.220 127 A C 2.009 179.622 177.584 0.049 0.000 1.177 127 A CA 1.349 53.487 52.037 0.168 0.000 0.636 127 A CB -0.742 18.467 19.000 0.349 0.000 0.815 127 A HN 0.345 nan 8.150 nan 0.000 0.449 128 I N -2.330 118.235 120.570 -0.009 0.000 2.252 128 I HA -0.224 3.913 4.170 -0.056 0.000 0.245 128 I C 2.187 178.283 176.117 -0.035 0.000 1.102 128 I CA 1.148 62.329 61.300 -0.198 0.000 1.385 128 I CB -0.416 37.536 38.000 -0.080 0.000 1.064 128 I HN 0.321 nan 8.210 nan 0.000 0.414 129 Y N 1.570 121.800 120.300 -0.117 0.000 2.421 129 Y HA -0.125 4.390 4.550 -0.057 0.000 0.292 129 Y C 2.228 178.070 175.900 -0.097 0.000 1.136 129 Y CA 0.870 58.917 58.100 -0.088 0.000 1.255 129 Y CB -0.531 37.908 38.460 -0.036 0.000 0.991 129 Y HN 0.126 nan 8.280 nan 0.000 0.552 130 K N -0.755 119.673 120.400 0.046 0.000 2.486 130 K HA 0.007 4.293 4.320 -0.056 0.000 0.194 130 K C 1.458 177.999 176.600 -0.097 0.000 1.033 130 K CA 0.753 57.042 56.287 0.003 0.000 1.004 130 K CB -0.029 32.495 32.500 0.040 0.000 0.798 130 K HN 0.373 nan 8.250 nan 0.000 0.495 131 M N 0.094 119.537 119.600 -0.261 0.000 2.461 131 M HA 0.080 4.526 4.480 -0.056 0.000 0.255 131 M C 0.305 176.242 176.300 -0.604 0.000 1.137 131 M CA 0.230 55.172 55.300 -0.596 0.000 1.086 131 M CB 1.072 33.022 32.600 -1.083 0.000 1.356 131 M HN -0.121 nan 8.290 nan 0.000 0.487 132 V N 1.010 120.710 119.914 -0.357 0.000 2.760 132 V HA 0.607 4.694 4.120 -0.056 0.000 0.309 132 V C -1.242 174.739 176.094 -0.187 0.000 1.077 132 V CA -0.502 61.660 62.300 -0.229 0.000 0.910 132 V CB 2.229 33.920 31.823 -0.219 0.000 1.008 132 V HN 0.285 nan 8.190 nan 0.000 0.424 133 S N 3.721 119.354 115.700 -0.112 0.000 2.605 133 S HA 0.811 5.247 4.470 -0.056 0.000 0.308 133 S C -0.565 173.986 174.600 -0.082 0.000 1.113 133 S CA -0.523 57.620 58.200 -0.095 0.000 1.049 133 S CB 1.602 64.779 63.200 -0.038 0.000 1.001 133 S HN 0.938 nan 8.310 nan 0.000 0.480 134 S N 1.989 117.627 115.700 -0.103 0.000 2.689 134 S HA 0.129 4.566 4.470 -0.056 0.000 0.151 134 S C 0.770 175.335 174.600 -0.059 0.000 1.155 134 S CA -0.397 57.760 58.200 -0.072 0.000 1.144 134 S CB 0.432 63.586 63.200 -0.076 0.000 1.526 134 S HN 0.981 nan 8.310 nan 0.000 0.419 135 V N -0.338 119.558 119.914 -0.030 0.000 2.719 135 V HA 0.092 4.178 4.120 -0.056 0.000 0.252 135 V C 1.500 177.593 176.094 -0.002 0.000 1.065 135 V CA 1.003 63.299 62.300 -0.006 0.000 1.086 135 V CB -0.491 31.337 31.823 0.009 0.000 0.700 135 V HN 0.652 nan 8.190 nan 0.000 0.467 136 M N -0.769 118.827 119.600 -0.007 0.000 2.371 136 M HA 0.308 4.755 4.480 -0.056 0.000 0.246 136 M C 1.660 177.956 176.300 -0.006 0.000 1.103 136 M CA 0.551 55.849 55.300 -0.003 0.000 1.010 136 M CB 0.109 32.707 32.600 -0.003 0.000 1.457 136 M HN 0.311 nan 8.290 nan 0.000 0.486 137 K N 0.510 120.902 120.400 -0.014 0.000 2.329 137 K HA 0.341 4.627 4.320 -0.056 0.000 0.198 137 K C 0.545 177.136 176.600 -0.015 0.000 1.085 137 K CA 0.462 56.740 56.287 -0.015 0.000 0.961 137 K CB 0.681 33.167 32.500 -0.022 0.000 0.971 137 K HN 0.290 nan 8.250 nan 0.000 0.502 138 M N 2.303 121.889 119.600 -0.023 0.000 2.274 138 M HA 0.228 4.674 4.480 -0.056 0.000 0.344 138 M C -2.164 174.141 176.300 0.008 0.000 1.161 138 M CA -1.821 53.470 55.300 -0.016 0.000 1.126 138 M CB 0.687 33.262 32.600 -0.042 0.000 1.522 138 M HN -0.194 nan 8.290 nan 0.000 0.461 139 P HA -0.086 nan 4.420 nan 0.000 0.265 139 P C 0.369 177.690 177.300 0.034 0.000 1.187 139 P CA 0.167 63.282 63.100 0.026 0.000 0.766 139 P CB 0.431 32.150 31.700 0.031 0.000 0.820 140 E N 2.365 122.581 120.200 0.028 0.000 2.171 140 E HA -0.226 4.091 4.350 -0.056 0.000 0.197 140 E C 1.015 177.637 176.600 0.037 0.000 0.997 140 E CA 1.412 57.830 56.400 0.030 0.000 0.810 140 E CB -0.188 29.524 29.700 0.021 0.000 0.738 140 E HN 0.560 nan 8.360 nan 0.000 0.467 141 D N -0.662 119.761 120.400 0.037 0.000 2.347 141 D HA -0.126 4.480 4.640 -0.056 0.000 0.215 141 D C 0.514 176.849 176.300 0.057 0.000 0.976 141 D CA 0.481 54.504 54.000 0.039 0.000 0.884 141 D CB -0.118 40.701 40.800 0.032 0.000 0.915 141 D HN 0.286 nan 8.370 nan 0.000 0.526 142 E N 0.311 120.559 120.200 0.080 0.000 2.693 142 E HA 0.054 4.371 4.350 -0.056 0.000 0.214 142 E C 1.261 177.979 176.600 0.197 0.000 0.990 142 E CA -0.091 56.390 56.400 0.135 0.000 1.047 142 E CB 0.849 30.634 29.700 0.142 0.000 1.039 142 E HN 0.168 nan 8.360 nan 0.000 0.475 143 S N 0.007 115.788 115.700 0.134 0.000 2.440 143 S HA -0.099 4.338 4.470 -0.056 0.000 0.238 143 S C 1.101 175.835 174.600 0.224 0.000 1.010 143 S CA 0.752 59.035 58.200 0.138 0.000 0.972 143 S CB -0.006 63.239 63.200 0.076 0.000 0.774 143 S HN 0.153 nan 8.310 nan 0.000 0.501 144 T N 1.254 115.926 114.554 0.197 0.000 2.933 144 T HA 0.439 4.755 4.350 -0.056 0.000 0.305 144 T C -2.403 172.225 174.700 -0.121 0.000 1.092 144 T CA -1.893 60.277 62.100 0.116 0.000 1.008 144 T CB 1.930 70.822 68.868 0.041 0.000 1.102 144 T HN -0.188 nan 8.240 nan 0.000 0.469 145 P HA -0.156 nan 4.420 nan 0.000 0.217 145 P C 0.799 177.939 177.300 -0.266 0.000 1.151 145 P CA 1.448 64.180 63.100 -0.613 0.000 0.849 145 P CB 0.378 31.765 31.700 -0.523 0.000 0.787 146 E N -0.069 120.035 120.200 -0.161 0.000 2.072 146 E HA -0.136 4.180 4.350 -0.056 0.000 0.191 146 E C 2.202 178.757 176.600 -0.076 0.000 0.985 146 E CA 1.126 57.462 56.400 -0.105 0.000 0.801 146 E CB -0.475 29.180 29.700 -0.075 0.000 0.750 146 E HN 0.153 nan 8.360 nan 0.000 0.452 147 K N 0.313 120.683 120.400 -0.050 0.000 2.025 147 K HA -0.096 4.191 4.320 -0.056 0.000 0.207 147 K C 2.243 178.840 176.600 -0.004 0.000 1.049 147 K CA 1.024 57.303 56.287 -0.014 0.000 0.933 147 K CB -0.256 32.253 32.500 0.016 0.000 0.714 147 K HN -0.065 nan 8.250 nan 0.000 0.438 148 R N 0.857 121.349 120.500 -0.014 0.000 2.103 148 R HA -0.110 4.197 4.340 -0.056 0.000 0.242 148 R C 2.133 178.445 176.300 0.020 0.000 1.142 148 R CA 2.269 58.379 56.100 0.016 0.000 0.960 148 R CB -0.781 29.513 30.300 -0.010 0.000 0.858 148 R HN 0.163 nan 8.270 nan 0.000 0.439 149 T N 1.001 115.545 114.554 -0.016 0.000 2.674 149 T HA -0.089 4.227 4.350 -0.056 0.000 0.265 149 T C 1.424 176.173 174.700 0.081 0.000 1.039 149 T CA 1.391 63.509 62.100 0.030 0.000 1.150 149 T CB -0.231 68.594 68.868 -0.072 0.000 0.864 149 T HN 0.267 nan 8.240 nan 0.000 0.427 150 E N 1.240 121.442 120.200 0.004 0.000 2.118 150 E HA -0.150 4.167 4.350 -0.056 0.000 0.195 150 E C 2.136 178.779 176.600 0.072 0.000 0.992 150 E CA 1.061 57.472 56.400 0.019 0.000 0.804 150 E CB -0.304 29.387 29.700 -0.015 0.000 0.741 150 E HN 0.503 nan 8.360 nan 0.000 0.458 151 K N 0.430 120.864 120.400 0.057 0.000 2.057 151 K HA -0.137 4.150 4.320 -0.056 0.000 0.207 151 K C 2.084 178.721 176.600 0.061 0.000 1.049 151 K CA 0.909 57.227 56.287 0.051 0.000 0.931 151 K CB 0.010 32.536 32.500 0.043 0.000 0.714 151 K HN -0.026 nan 8.250 nan 0.000 0.440 152 I N 0.900 121.520 120.570 0.083 0.000 2.113 152 I HA -0.229 3.907 4.170 -0.056 0.000 0.238 152 I C 2.196 178.334 176.117 0.035 0.000 1.070 152 I CA 1.398 62.725 61.300 0.045 0.000 1.332 152 I CB -1.231 36.795 38.000 0.045 0.000 1.044 152 I HN 0.106 nan 8.210 nan 0.000 0.402 153 F N 1.017 120.938 119.950 -0.049 0.000 2.269 153 F HA -0.204 4.290 4.527 -0.055 0.000 0.301 153 F C 2.650 178.432 175.800 -0.031 0.000 1.082 153 F CA 1.249 59.224 58.000 -0.041 0.000 1.360 153 F CB -0.546 38.427 39.000 -0.045 0.000 1.041 153 F HN 0.051 nan 8.300 nan 0.000 0.512 154 R N 0.558 121.137 120.500 0.132 0.000 2.062 154 R HA -0.116 4.191 4.340 -0.056 0.000 0.229 154 R C 1.994 178.308 176.300 0.022 0.000 1.128 154 R CA 1.605 57.745 56.100 0.066 0.000 0.960 154 R CB -0.550 29.778 30.300 0.047 0.000 0.855 154 R HN 0.316 nan 8.270 nan 0.000 0.432 155 Q N -0.408 119.394 119.800 0.002 0.000 1.993 155 Q HA -0.079 4.227 4.340 -0.056 0.000 0.202 155 Q C 0.906 176.877 176.000 -0.049 0.000 0.984 155 Q CA 1.639 57.426 55.803 -0.026 0.000 0.837 155 Q CB -0.144 28.571 28.738 -0.039 0.000 0.902 155 Q HN 0.326 nan 8.270 nan 0.000 0.423 156 M N -0.069 119.478 119.600 -0.089 0.000 2.066 156 M HA 0.088 4.534 4.480 -0.056 0.000 0.203 156 M C 0.032 176.268 176.300 -0.106 0.000 1.145 156 M CA -0.365 54.862 55.300 -0.121 0.000 1.084 156 M CB 0.310 32.791 32.600 -0.197 0.000 1.177 156 M HN 0.030 nan 8.290 nan 0.000 0.588 157 D N 0.637 120.964 120.400 -0.122 0.000 2.760 157 D HA -0.126 4.480 4.640 -0.056 0.000 0.244 157 D C 0.736 177.026 176.300 -0.017 0.000 1.123 157 D CA 0.892 54.852 54.000 -0.067 0.000 0.719 157 D CB -0.778 40.007 40.800 -0.025 0.000 1.045 157 D HN 0.846 nan 8.370 nan 0.000 0.426 158 T N -2.025 112.518 114.554 -0.019 0.000 2.929 158 T HA -0.228 4.088 4.350 -0.056 0.000 0.271 158 T C 1.433 176.133 174.700 -0.001 0.000 1.085 158 T CA 1.350 63.444 62.100 -0.009 0.000 1.125 158 T CB -0.186 68.676 68.868 -0.010 0.000 0.874 158 T HN 0.467 nan 8.240 nan 0.000 0.494 159 N N 0.781 119.481 118.700 0.001 0.000 2.270 159 N HA -0.013 4.693 4.740 -0.056 0.000 0.198 159 N C -0.200 175.310 175.510 0.001 0.000 1.117 159 N CA -0.274 52.776 53.050 0.000 0.000 0.845 159 N CB -0.291 38.195 38.487 -0.001 0.000 0.980 159 N HN 0.087 nan 8.380 nan 0.000 0.486 160 R N 1.594 122.100 120.500 0.010 0.000 3.059 160 R HA -0.131 4.175 4.340 -0.056 0.000 0.251 160 R C -0.667 175.638 176.300 0.009 0.000 0.886 160 R CA 1.094 57.206 56.100 0.019 0.000 0.634 160 R CB -2.120 28.187 30.300 0.012 0.000 1.282 160 R HN 0.721 nan 8.270 nan 0.000 0.487 161 D N -1.794 118.612 120.400 0.010 0.000 2.582 161 D HA 0.137 4.743 4.640 -0.056 0.000 0.246 161 D C 0.977 177.272 176.300 -0.008 0.000 1.334 161 D CA 0.313 54.300 54.000 -0.021 0.000 0.805 161 D CB 0.051 40.813 40.800 -0.064 0.000 1.087 161 D HN 0.408 nan 8.370 nan 0.000 0.499 162 G N 1.018 109.855 108.800 0.062 0.000 2.233 162 G HA2 -0.326 3.600 3.960 -0.056 0.000 0.270 162 G HA3 -0.326 3.600 3.960 -0.056 0.000 0.270 162 G C -0.015 174.997 174.900 0.186 0.000 1.011 162 G CA 0.664 45.826 45.100 0.103 0.000 0.762 162 G HN 0.477 nan 8.290 nan 0.000 0.511 163 K N -1.053 119.448 120.400 0.167 0.000 2.513 163 K HA 0.513 4.800 4.320 -0.056 0.000 0.251 163 K C -1.105 175.536 176.600 0.069 0.000 0.939 163 K CA -1.099 55.253 56.287 0.108 0.000 0.793 163 K CB 1.849 34.222 32.500 -0.211 0.000 1.241 163 K HN -0.004 nan 8.250 nan 0.000 0.431 164 L N 2.782 124.050 121.223 0.075 0.000 2.257 164 L HA 0.240 4.547 4.340 -0.056 0.000 0.290 164 L C 0.477 177.537 176.870 0.316 0.000 1.044 164 L CA 0.220 55.077 54.840 0.028 0.000 0.810 164 L CB 1.109 43.055 42.059 -0.189 0.000 1.193 164 L HN 0.731 nan 8.230 nan 0.000 0.425 165 S N 2.991 118.876 115.700 0.309 0.000 2.661 165 S HA 0.235 4.672 4.470 -0.056 0.000 0.265 165 S C 1.034 175.775 174.600 0.235 0.000 1.225 165 S CA -0.560 57.858 58.200 0.364 0.000 0.986 165 S CB 0.681 64.044 63.200 0.273 0.000 1.008 165 S HN 0.499 nan 8.310 nan 0.000 0.565 166 L N 0.895 122.083 121.223 -0.059 0.000 2.056 166 L HA 0.090 4.396 4.340 -0.056 0.000 0.207 166 L C 2.335 179.164 176.870 -0.069 0.000 1.078 166 L CA 1.912 56.542 54.840 -0.350 0.000 0.749 166 L CB -1.502 40.234 42.059 -0.538 0.000 0.901 166 L HN 0.875 nan 8.230 nan 0.000 0.433 167 E N -0.607 119.579 120.200 -0.022 0.000 2.107 167 E HA -0.174 4.143 4.350 -0.056 0.000 0.191 167 E C 2.058 178.680 176.600 0.036 0.000 0.982 167 E CA 1.224 57.626 56.400 0.004 0.000 0.809 167 E CB -0.110 29.588 29.700 -0.003 0.000 0.756 167 E HN 0.534 nan 8.360 nan 0.000 0.459 168 E N 0.025 120.264 120.200 0.065 0.000 2.077 168 E HA -0.194 4.122 4.350 -0.056 0.000 0.193 168 E C 1.768 178.400 176.600 0.054 0.000 0.989 168 E CA 0.957 57.385 56.400 0.047 0.000 0.800 168 E CB -0.169 29.560 29.700 0.049 0.000 0.746 168 E HN 0.223 nan 8.360 nan 0.000 0.452 169 F N 1.134 121.083 119.950 -0.001 0.000 2.186 169 F HA -0.120 4.370 4.527 -0.061 0.000 0.299 169 F C 1.936 177.740 175.800 0.007 0.000 1.090 169 F CA 1.145 59.156 58.000 0.018 0.000 1.307 169 F CB 0.041 39.158 39.000 0.195 0.000 1.019 169 F HN -0.088 nan 8.300 nan 0.000 0.489 170 I N -0.002 120.634 120.570 0.109 0.000 2.252 170 I HA -0.250 3.887 4.170 -0.056 0.000 0.245 170 I C 2.667 178.735 176.117 -0.081 0.000 1.102 170 I CA 1.292 62.599 61.300 0.011 0.000 1.385 170 I CB -0.542 37.488 38.000 0.050 0.000 1.064 170 I HN 0.075 nan 8.210 nan 0.000 0.414 171 R N 1.166 121.630 120.500 -0.060 0.000 2.081 171 R HA -0.133 4.174 4.340 -0.056 0.000 0.235 171 R C 2.285 178.522 176.300 -0.106 0.000 1.131 171 R CA 1.685 57.745 56.100 -0.066 0.000 0.960 171 R CB -0.477 29.797 30.300 -0.043 0.000 0.856 171 R HN 0.401 nan 8.270 nan 0.000 0.436 172 G N -0.335 108.374 108.800 -0.153 0.000 2.422 172 G HA2 -0.192 3.734 3.960 -0.056 0.000 0.218 172 G HA3 -0.192 3.734 3.960 -0.056 0.000 0.218 172 G C 1.442 176.196 174.900 -0.242 0.000 1.140 172 G CA 0.596 45.583 45.100 -0.188 0.000 0.775 172 G HN 0.460 nan 8.290 nan 0.000 0.545 173 A N 0.779 123.386 122.820 -0.354 0.000 1.968 173 A HA 0.088 4.374 4.320 -0.056 0.000 0.217 173 A C 2.296 179.784 177.584 -0.159 0.000 1.169 173 A CA 1.491 53.326 52.037 -0.336 0.000 0.638 173 A CB -0.194 18.525 19.000 -0.468 0.000 0.812 173 A HN 0.294 nan 8.150 nan 0.000 0.446 174 K N -0.078 120.250 120.400 -0.121 0.000 2.155 174 K HA -0.013 4.273 4.320 -0.056 0.000 0.203 174 K C 1.944 178.511 176.600 -0.056 0.000 1.052 174 K CA 1.394 57.642 56.287 -0.065 0.000 0.948 174 K CB -0.128 32.342 32.500 -0.049 0.000 0.728 174 K HN 0.409 nan 8.250 nan 0.000 0.448 175 S N 0.472 116.129 115.700 -0.070 0.000 2.478 175 S HA -0.060 4.376 4.470 -0.056 0.000 0.222 175 S C 0.146 174.714 174.600 -0.052 0.000 1.008 175 S CA 0.455 58.623 58.200 -0.054 0.000 0.928 175 S CB 0.171 63.338 63.200 -0.055 0.000 0.781 175 S HN 0.250 nan 8.310 nan 0.000 0.518 176 D N 0.441 120.798 120.400 -0.073 0.000 2.411 176 D HA 0.224 4.830 4.640 -0.056 0.000 0.239 176 D C -2.411 173.849 176.300 -0.068 0.000 1.307 176 D CA -1.543 52.422 54.000 -0.058 0.000 0.930 176 D CB 1.317 42.081 40.800 -0.060 0.000 1.395 176 D HN -0.065 nan 8.370 nan 0.000 0.536 177 P HA -0.045 nan 4.420 nan 0.000 0.244 177 P C 1.152 178.467 177.300 0.025 0.000 1.211 177 P CA 0.210 63.304 63.100 -0.011 0.000 0.760 177 P CB 0.586 32.295 31.700 0.015 0.000 0.961 178 S N 0.461 116.171 115.700 0.017 0.000 2.348 178 S HA -0.151 4.286 4.470 -0.056 0.000 0.221 178 S C 1.766 176.417 174.600 0.085 0.000 1.033 178 S CA 0.701 58.931 58.200 0.051 0.000 1.010 178 S CB -0.853 62.370 63.200 0.038 0.000 0.891 178 S HN 0.028 nan 8.310 nan 0.000 0.442 179 I N 1.475 122.076 120.570 0.052 0.000 2.530 179 I HA -0.091 4.045 4.170 -0.056 0.000 0.257 179 I C 1.766 178.025 176.117 0.237 0.000 1.179 179 I CA 0.984 62.353 61.300 0.115 0.000 1.440 179 I CB -0.167 37.824 38.000 -0.014 0.000 1.087 179 I HN 0.195 nan 8.210 nan 0.000 0.440 180 V N -0.107 119.908 119.914 0.169 0.000 2.374 180 V HA -0.086 4.001 4.120 -0.056 0.000 0.241 180 V C 2.515 178.756 176.094 0.245 0.000 1.034 180 V CA 1.350 63.781 62.300 0.218 0.000 1.037 180 V CB -0.696 31.237 31.823 0.183 0.000 0.682 180 V HN 0.256 nan 8.190 nan 0.000 0.463 181 R N -0.289 120.333 120.500 0.204 0.000 2.152 181 R HA -0.145 4.162 4.340 -0.056 0.000 0.232 181 R C 2.209 178.642 176.300 0.222 0.000 1.117 181 R CA 1.223 57.449 56.100 0.211 0.000 0.981 181 R CB -0.485 29.905 30.300 0.149 0.000 0.870 181 R HN 0.367 nan 8.270 nan 0.000 0.451 182 L N 1.106 122.454 121.223 0.208 0.000 2.079 182 L HA -0.181 4.125 4.340 -0.056 0.000 0.210 182 L C 1.840 178.851 176.870 0.236 0.000 1.081 182 L CA 1.686 56.650 54.840 0.206 0.000 0.752 182 L CB -0.283 41.915 42.059 0.231 0.000 0.896 182 L HN 0.161 nan 8.230 nan 0.000 0.433 183 L N -0.944 120.447 121.223 0.281 0.000 2.141 183 L HA -0.155 4.152 4.340 -0.056 0.000 0.209 183 L C 1.118 178.359 176.870 0.617 0.000 1.094 183 L CA 0.555 55.614 54.840 0.365 0.000 0.763 183 L CB -0.519 41.600 42.059 0.101 0.000 0.908 183 L HN 0.339 nan 8.230 nan 0.000 0.437 184 Q N 0.472 120.593 119.800 0.536 0.000 2.489 184 Q HA 0.150 4.457 4.340 -0.056 0.000 0.231 184 Q C 0.077 176.320 176.000 0.405 0.000 1.273 184 Q CA -0.327 55.784 55.803 0.514 0.000 0.898 184 Q CB 0.039 29.004 28.738 0.378 0.000 1.545 184 Q HN 0.378 nan 8.270 nan 0.000 0.538 185 C N 0.000 119.617 119.300 0.529 0.000 2.653 185 C HA 0.000 4.426 4.460 -0.056 0.000 0.325 185 C CA 0.000 59.306 59.018 0.480 0.000 1.963 185 C CB 0.000 28.007 27.740 0.445 0.000 2.134 185 C HN 0.000 nan 8.230 nan 0.000 0.568