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 1rqr_1_C DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFXSDL GTTDDSVAQC KGLXYSICPD VTVVDVCHSX TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE SREXVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGXSARVE A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.306 176.300 0.010 0.000 0.893 8 R CA 0.000 56.106 56.100 0.011 0.000 0.921 8 R CB 0.000 30.308 30.300 0.014 0.000 0.687 9 P HA 0.250 nan 4.420 nan 0.000 0.272 9 P C -0.410 176.883 177.300 -0.012 0.000 1.223 9 P CA -0.124 62.966 63.100 -0.018 0.000 0.784 9 P CB 0.950 32.629 31.700 -0.035 0.000 0.923 10 I N 2.167 122.718 120.570 -0.032 0.000 2.498 10 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 10 I C -0.265 175.766 176.117 -0.144 0.000 1.032 10 I CA -0.731 60.551 61.300 -0.029 0.000 1.073 10 I CB 1.640 39.681 38.000 0.067 0.000 1.251 10 I HN 0.141 nan 8.210 nan 0.000 0.426 11 I N 5.448 125.930 120.570 -0.146 0.000 2.355 11 I HA 0.481 4.650 4.170 -0.000 0.000 0.288 11 I C 0.180 176.197 176.117 -0.167 0.000 0.999 11 I CA -0.476 60.694 61.300 -0.218 0.000 1.163 11 I CB 1.781 39.652 38.000 -0.215 0.000 1.316 11 I HN 0.574 nan 8.210 nan 0.000 0.454 12 A N 6.926 129.559 122.820 -0.311 0.000 2.260 12 A HA 0.629 4.949 4.320 -0.000 0.000 0.308 12 A C -0.880 176.777 177.584 0.120 0.000 1.254 12 A CA -0.176 51.778 52.037 -0.138 0.000 0.874 12 A CB 0.472 19.222 19.000 -0.416 0.000 1.153 12 A HN 0.551 nan 8.150 nan 0.000 0.527 16 D N 0.274 120.724 120.400 0.082 0.000 2.463 16 D HA 0.256 4.896 4.640 -0.000 0.000 0.224 16 D C 1.121 177.406 176.300 -0.025 0.000 1.174 16 D CA -0.359 53.642 54.000 0.001 0.000 0.829 16 D CB -0.429 40.331 40.800 -0.066 0.000 0.993 16 D HN 0.476 nan 8.370 nan 0.000 0.497 17 L N -0.035 121.192 121.223 0.006 0.000 2.418 17 L HA 0.257 4.597 4.340 -0.000 0.000 0.218 17 L C 1.353 178.179 176.870 -0.074 0.000 1.125 17 L CA 0.516 55.333 54.840 -0.038 0.000 0.835 17 L CB -0.609 41.438 42.059 -0.021 0.000 0.953 17 L HN 0.351 nan 8.230 nan 0.000 0.454 18 G N 0.506 109.275 108.800 -0.051 0.000 2.828 18 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.463 18 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.463 18 G C 0.305 175.163 174.900 -0.069 0.000 1.394 18 G CA -0.098 44.971 45.100 -0.051 0.000 0.862 18 G HN 0.233 nan 8.290 nan 0.000 0.540 19 T N -3.833 110.691 114.554 -0.051 0.000 3.252 19 T HA 0.447 4.797 4.350 -0.000 0.000 0.286 19 T C 1.567 176.242 174.700 -0.042 0.000 1.013 19 T CA 1.154 63.224 62.100 -0.050 0.000 0.914 19 T CB 0.147 69.004 68.868 -0.019 0.000 1.131 19 T HN 1.576 nan 8.240 nan 0.000 0.529 20 T N -1.030 113.496 114.554 -0.046 0.000 3.044 20 T HA 0.221 4.571 4.350 -0.000 0.000 0.250 20 T C 0.456 175.137 174.700 -0.032 0.000 1.081 20 T CA 0.295 62.372 62.100 -0.039 0.000 1.040 20 T CB 0.017 68.859 68.868 -0.044 0.000 0.962 20 T HN 0.617 nan 8.240 nan 0.000 0.506 21 D N 0.950 121.331 120.400 -0.032 0.000 2.989 21 D HA 0.148 4.788 4.640 -0.000 0.000 0.284 21 D C -0.508 175.789 176.300 -0.006 0.000 1.212 21 D CA -0.475 53.514 54.000 -0.019 0.000 1.055 21 D CB 0.146 40.931 40.800 -0.025 0.000 1.351 21 D HN 0.067 nan 8.370 nan 0.000 0.611 22 D N -0.844 119.565 120.400 0.016 0.000 2.358 22 D HA 0.097 4.737 4.640 -0.000 0.000 0.224 22 D C 0.604 176.957 176.300 0.089 0.000 1.123 22 D CA -0.148 53.878 54.000 0.044 0.000 0.833 22 D CB 0.212 41.042 40.800 0.049 0.000 0.946 22 D HN 0.150 nan 8.370 nan 0.000 0.505 23 S N 0.099 115.849 115.700 0.082 0.000 2.355 23 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 23 S C 2.205 176.970 174.600 0.274 0.000 1.031 23 S CA 0.587 58.911 58.200 0.207 0.000 0.993 23 S CB -0.161 63.069 63.200 0.052 0.000 0.859 23 S HN 0.184 nan 8.310 nan 0.000 0.453 24 V N 2.115 122.081 119.914 0.087 0.000 2.332 24 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 24 V C 2.614 178.805 176.094 0.162 0.000 1.055 24 V CA 1.797 64.125 62.300 0.047 0.000 1.038 24 V CB -1.126 30.499 31.823 -0.331 0.000 0.651 24 V HN 0.550 nan 8.190 nan 0.000 0.450 25 A N -1.208 121.677 122.820 0.109 0.000 1.969 25 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 25 A C 2.157 179.809 177.584 0.114 0.000 1.169 25 A CA 1.540 53.646 52.037 0.115 0.000 0.635 25 A CB -0.383 18.667 19.000 0.084 0.000 0.810 25 A HN 0.628 nan 8.150 nan 0.000 0.445 26 Q N -0.757 119.114 119.800 0.119 0.000 2.050 26 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 26 Q C 2.342 178.353 176.000 0.017 0.000 0.980 26 Q CA 1.776 57.628 55.803 0.081 0.000 0.840 26 Q CB -0.508 28.307 28.738 0.128 0.000 0.898 26 Q HN 0.776 nan 8.270 nan 0.000 0.424 27 C N 0.976 120.299 119.300 0.039 0.000 2.413 27 C HA -0.150 4.310 4.460 -0.000 0.000 0.276 27 C C 2.462 177.399 174.990 -0.088 0.000 1.236 27 C CA 0.793 59.781 59.018 -0.050 0.000 1.735 27 C CB -0.774 27.022 27.740 0.093 0.000 2.031 27 C HN 0.470 nan 8.230 nan 0.000 0.474 28 K N 0.567 120.982 120.400 0.024 0.000 2.057 28 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 28 K C 2.285 178.909 176.600 0.041 0.000 1.049 28 K CA 1.610 57.892 56.287 -0.009 0.000 0.931 28 K CB -0.575 32.028 32.500 0.171 0.000 0.714 28 K HN 0.616 nan 8.250 nan 0.000 0.440 29 G N 2.040 110.904 108.800 0.105 0.000 2.446 29 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 29 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 29 G C 0.926 175.855 174.900 0.049 0.000 1.168 29 G CA 0.607 45.782 45.100 0.125 0.000 0.771 29 G HN 0.048 nan 8.290 nan 0.000 0.551 33 S N 0.975 116.708 115.700 0.054 0.000 2.365 33 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 33 S C 1.802 176.364 174.600 -0.064 0.000 1.039 33 S CA 2.305 60.501 58.200 -0.006 0.000 1.033 33 S CB -0.335 62.848 63.200 -0.029 0.000 0.887 33 S HN 0.371 nan 8.310 nan 0.000 0.447 34 I N -0.890 119.593 120.570 -0.144 0.000 2.703 34 I HA 0.053 4.223 4.170 -0.000 0.000 0.259 34 I C 0.911 176.906 176.117 -0.203 0.000 1.151 34 I CA 0.430 61.576 61.300 -0.258 0.000 1.470 34 I CB 0.320 38.025 38.000 -0.492 0.000 1.112 34 I HN 0.280 nan 8.210 nan 0.000 0.437 35 C N 2.353 121.568 119.300 -0.142 0.000 3.445 35 C HA 0.370 4.829 4.460 -0.000 0.000 0.213 35 C C -1.344 173.637 174.990 -0.015 0.000 1.319 35 C CA -1.584 57.379 59.018 -0.092 0.000 1.402 35 C CB -0.430 27.232 27.740 -0.129 0.000 1.819 35 C HN 0.098 nan 8.230 nan 0.000 0.491 36 P HA -0.171 nan 4.420 nan 0.000 0.217 36 P C 0.991 178.353 177.300 0.103 0.000 1.151 36 P CA 1.809 64.954 63.100 0.075 0.000 0.849 36 P CB 0.034 31.755 31.700 0.034 0.000 0.787 37 D N -1.012 119.423 120.400 0.058 0.000 2.319 37 D HA 0.002 4.642 4.640 -0.000 0.000 0.230 37 D C 0.559 176.901 176.300 0.071 0.000 1.094 37 D CA -0.285 53.749 54.000 0.058 0.000 0.856 37 D CB -0.802 40.014 40.800 0.027 0.000 0.915 37 D HN 0.013 nan 8.370 nan 0.000 0.517 38 V N 0.375 120.338 119.914 0.082 0.000 3.003 38 V HA 0.244 4.364 4.120 -0.000 0.000 0.305 38 V C -0.005 176.167 176.094 0.129 0.000 1.078 38 V CA 0.100 62.420 62.300 0.033 0.000 1.083 38 V CB 1.488 33.246 31.823 -0.108 0.000 1.039 38 V HN 0.231 nan 8.190 nan 0.000 0.481 39 T N 5.041 119.642 114.554 0.078 0.000 2.786 39 T HA 0.461 4.811 4.350 -0.000 0.000 0.283 39 T C -0.637 174.106 174.700 0.071 0.000 0.992 39 T CA -0.263 61.915 62.100 0.130 0.000 0.954 39 T CB 1.279 70.218 68.868 0.118 0.000 0.934 39 T HN 0.459 nan 8.240 nan 0.000 0.440 40 V N 4.599 124.570 119.914 0.095 0.000 2.333 40 V HA 0.328 4.448 4.120 -0.000 0.000 0.274 40 V C 0.079 176.271 176.094 0.163 0.000 1.028 40 V CA -0.695 61.638 62.300 0.056 0.000 0.851 40 V CB 1.271 33.079 31.823 -0.025 0.000 1.000 40 V HN 0.691 nan 8.190 nan 0.000 0.456 41 V N 4.611 124.631 119.914 0.176 0.000 2.383 41 V HA 0.312 4.432 4.120 -0.000 0.000 0.275 41 V C 0.103 176.334 176.094 0.228 0.000 1.036 41 V CA -0.738 61.697 62.300 0.226 0.000 0.889 41 V CB 1.451 33.474 31.823 0.334 0.000 0.985 41 V HN 0.767 nan 8.190 nan 0.000 0.459 42 D N 3.757 124.280 120.400 0.205 0.000 2.348 42 D HA 0.203 4.843 4.640 -0.000 0.000 0.253 42 D C 0.807 177.135 176.300 0.047 0.000 1.161 42 D CA -0.035 54.047 54.000 0.135 0.000 0.876 42 D CB 2.407 43.291 40.800 0.141 0.000 1.160 42 D HN 0.235 nan 8.370 nan 0.000 0.459 43 V N 1.939 121.828 119.914 -0.041 0.000 2.261 43 V HA -0.038 4.082 4.120 -0.000 0.000 0.235 43 V C 0.996 176.969 176.094 -0.202 0.000 1.044 43 V CA 0.971 63.244 62.300 -0.045 0.000 1.007 43 V CB -0.222 31.610 31.823 0.014 0.000 0.647 43 V HN 0.881 nan 8.190 nan 0.000 0.462 44 C N -1.964 117.104 119.300 -0.386 0.000 3.311 44 C HA 0.622 5.082 4.460 -0.000 0.000 0.325 44 C C -0.024 174.565 174.990 -0.668 0.000 1.352 44 C CA -0.636 58.109 59.018 -0.457 0.000 1.308 44 C CB 1.077 28.591 27.740 -0.376 0.000 1.619 44 C HN 0.578 nan 8.230 nan 0.000 0.469 45 H N 0.215 119.200 119.070 -0.142 0.000 3.182 45 H HA 0.294 4.850 4.556 -0.000 0.000 0.254 45 H C 0.702 175.963 175.328 -0.112 0.000 1.197 45 H CA 0.747 56.707 56.048 -0.147 0.000 1.061 45 H CB 0.653 30.308 29.762 -0.178 0.000 1.722 45 H HN 0.904 nan 8.280 nan 0.000 0.662 49 P HA 0.022 nan 4.420 nan 0.000 0.261 49 P C 0.286 177.124 177.300 -0.769 0.000 1.173 49 P CA 0.610 63.135 63.100 -0.959 0.000 0.760 49 P CB 0.061 30.713 31.700 -1.746 0.000 0.783 50 W N -0.031 121.280 121.300 0.017 0.000 1.828 50 W HA -0.164 4.496 4.660 -0.000 0.000 0.253 50 W C -0.033 176.471 176.519 -0.024 0.000 1.019 50 W CA 0.291 57.639 57.345 0.006 0.000 0.447 50 W CB -2.238 27.225 29.460 0.006 0.000 2.033 50 W HN 0.362 nan 8.180 nan 0.000 1.268 51 D N 1.942 122.378 120.400 0.060 0.000 2.494 51 D HA 0.351 4.991 4.640 -0.000 0.000 0.217 51 D C 1.362 177.614 176.300 -0.079 0.000 1.153 51 D CA 0.627 54.615 54.000 -0.019 0.000 0.954 51 D CB 0.659 41.422 40.800 -0.061 0.000 1.034 51 D HN -0.014 nan 8.370 nan 0.000 0.518 52 V N 1.563 121.424 119.914 -0.089 0.000 2.667 52 V HA -0.096 4.024 4.120 -0.000 0.000 0.252 52 V C 1.667 177.612 176.094 -0.247 0.000 1.065 52 V CA 1.094 63.339 62.300 -0.091 0.000 1.083 52 V CB -0.418 31.406 31.823 0.003 0.000 0.692 52 V HN 0.160 nan 8.190 nan 0.000 0.468 53 E N 0.875 120.780 120.200 -0.491 0.000 2.072 53 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 53 E C 2.248 178.664 176.600 -0.308 0.000 0.985 53 E CA 1.559 57.591 56.400 -0.614 0.000 0.801 53 E CB -0.283 29.049 29.700 -0.615 0.000 0.750 53 E HN 0.826 nan 8.360 nan 0.000 0.452 54 E N -0.193 119.834 120.200 -0.288 0.000 2.072 54 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 54 E C 2.121 178.406 176.600 -0.524 0.000 0.985 54 E CA 1.064 57.237 56.400 -0.378 0.000 0.801 54 E CB -0.231 29.297 29.700 -0.287 0.000 0.750 54 E HN 0.318 nan 8.360 nan 0.000 0.452 55 G N 0.757 109.399 108.800 -0.264 0.000 2.442 55 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 55 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 55 G C 1.621 176.481 174.900 -0.066 0.000 1.141 55 G CA 0.938 45.964 45.100 -0.123 0.000 0.763 55 G HN 0.401 nan 8.290 nan 0.000 0.554 56 A N 0.822 123.620 122.820 -0.036 0.000 1.969 56 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 56 A C 2.428 180.028 177.584 0.025 0.000 1.169 56 A CA 1.372 53.444 52.037 0.057 0.000 0.635 56 A CB -0.310 18.821 19.000 0.219 0.000 0.810 56 A HN 0.378 nan 8.150 nan 0.000 0.445 57 R N -1.585 118.867 120.500 -0.081 0.000 2.148 57 R HA -0.112 4.228 4.340 -0.000 0.000 0.227 57 R C 1.251 177.627 176.300 0.127 0.000 1.103 57 R CA 1.377 57.463 56.100 -0.023 0.000 0.983 57 R CB -0.371 29.871 30.300 -0.098 0.000 0.874 57 R HN 0.637 nan 8.270 nan 0.000 0.451 58 Y N 0.329 120.686 120.300 0.094 0.000 2.546 58 Y HA 0.088 4.638 4.550 -0.000 0.000 0.287 58 Y C 1.925 177.876 175.900 0.085 0.000 1.158 58 Y CA -0.197 57.955 58.100 0.087 0.000 1.307 58 Y CB -0.165 38.326 38.460 0.052 0.000 1.036 58 Y HN 0.138 nan 8.280 nan 0.000 0.532 59 I N -5.377 115.318 120.570 0.209 0.000 4.456 59 I HA 0.153 4.323 4.170 -0.000 0.000 0.329 59 I C 1.630 177.815 176.117 0.114 0.000 1.313 59 I CA 0.310 61.701 61.300 0.151 0.000 1.205 59 I CB -0.337 37.781 38.000 0.196 0.000 1.179 59 I HN -0.182 nan 8.210 nan 0.000 0.419 60 V N 2.479 122.467 119.914 0.123 0.000 2.490 60 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 60 V C 1.568 177.814 176.094 0.253 0.000 1.061 60 V CA 2.524 64.912 62.300 0.147 0.000 1.064 60 V CB -0.474 31.416 31.823 0.112 0.000 0.670 60 V HN 0.477 nan 8.190 nan 0.000 0.461 61 D N -0.843 119.694 120.400 0.228 0.000 2.349 61 D HA 0.142 4.782 4.640 -0.000 0.000 0.214 61 D C 1.865 178.411 176.300 0.409 0.000 1.063 61 D CA 0.164 54.345 54.000 0.301 0.000 0.847 61 D CB 0.487 41.467 40.800 0.300 0.000 0.933 61 D HN 0.421 nan 8.370 nan 0.000 0.513 62 L N 0.839 122.212 121.223 0.249 0.000 2.072 62 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 62 L C -0.472 176.642 176.870 0.407 0.000 1.079 62 L CA 1.088 56.125 54.840 0.327 0.000 0.752 62 L CB -1.470 40.555 42.059 -0.057 0.000 0.906 62 L HN -0.040 nan 8.230 nan 0.000 0.436 63 P HA -0.223 nan 4.420 nan 0.000 0.216 63 P C 1.268 178.511 177.300 -0.094 0.000 1.153 63 P CA 1.444 64.359 63.100 -0.308 0.000 0.858 63 P CB -0.190 31.173 31.700 -0.563 0.000 0.789 64 R N -1.242 119.294 120.500 0.061 0.000 2.237 64 R HA -0.024 4.316 4.340 -0.000 0.000 0.219 64 R C 1.366 177.639 176.300 -0.046 0.000 1.080 64 R CA 1.255 57.388 56.100 0.055 0.000 0.995 64 R CB -1.189 29.076 30.300 -0.059 0.000 0.875 64 R HN 0.166 nan 8.270 nan 0.000 0.462 65 F N -0.058 120.061 119.950 0.282 0.000 2.664 65 F HA 0.283 4.810 4.527 -0.000 0.000 0.296 65 F C 0.417 176.284 175.800 0.112 0.000 1.125 65 F CA -0.012 58.103 58.000 0.193 0.000 1.444 65 F CB 0.151 39.224 39.000 0.122 0.000 1.114 65 F HN -0.167 nan 8.300 nan 0.000 0.576 66 F N 0.523 120.730 119.950 0.428 0.000 2.458 66 F HA 0.444 4.971 4.527 -0.000 0.000 0.330 66 F C -2.026 174.032 175.800 0.430 0.000 1.082 66 F CA -3.042 55.202 58.000 0.406 0.000 0.995 66 F CB 0.625 39.876 39.000 0.417 0.000 1.170 66 F HN -0.365 nan 8.300 nan 0.000 0.478 67 P HA -0.036 nan 4.420 nan 0.000 0.266 67 P C -0.832 176.602 177.300 0.224 0.000 1.193 67 P CA 0.108 63.360 63.100 0.253 0.000 0.770 67 P CB 0.371 32.160 31.700 0.148 0.000 0.836 68 E N 1.088 121.305 120.200 0.028 0.000 2.442 68 E HA 0.246 4.596 4.350 -0.000 0.000 0.262 68 E C 1.243 177.708 176.600 -0.225 0.000 1.004 68 E CA 1.149 57.386 56.400 -0.272 0.000 0.928 68 E CB -0.243 29.336 29.700 -0.202 0.000 0.937 68 E HN 0.769 nan 8.360 nan 0.000 0.446 69 G N 2.593 111.176 108.800 -0.363 0.000 2.176 69 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 69 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 69 G C 0.358 175.167 174.900 -0.152 0.000 0.986 69 G CA 0.023 45.003 45.100 -0.200 0.000 0.643 69 G HN 0.520 nan 8.290 nan 0.000 0.522 70 T N 0.982 115.459 114.554 -0.129 0.000 2.907 70 T HA 0.499 4.849 4.350 -0.000 0.000 0.298 70 T C 0.499 174.963 174.700 -0.393 0.000 1.017 70 T CA 0.084 62.064 62.100 -0.200 0.000 1.118 70 T CB 2.142 70.927 68.868 -0.137 0.000 0.948 70 T HN 0.462 nan 8.240 nan 0.000 0.531 71 V N 3.955 123.576 119.914 -0.489 0.000 2.483 71 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 71 V C -0.694 174.987 176.094 -0.688 0.000 1.035 71 V CA -0.783 61.254 62.300 -0.438 0.000 0.896 71 V CB 1.077 32.769 31.823 -0.219 0.000 0.986 71 V HN 0.730 nan 8.190 nan 0.000 0.447 72 F N 2.967 122.743 119.950 -0.289 0.000 2.347 72 F HA 0.650 5.177 4.527 -0.000 0.000 0.366 72 F C 0.616 176.356 175.800 -0.100 0.000 1.107 72 F CA -0.624 57.182 58.000 -0.323 0.000 1.058 72 F CB 1.343 39.872 39.000 -0.784 0.000 1.236 72 F HN 0.524 nan 8.300 nan 0.000 0.456 73 A N 2.738 125.627 122.820 0.114 0.000 2.316 73 A HA 0.605 4.925 4.320 -0.000 0.000 0.311 73 A C 0.024 177.818 177.584 0.351 0.000 1.339 73 A CA -0.337 51.802 52.037 0.170 0.000 0.960 73 A CB -0.370 18.626 19.000 -0.008 0.000 1.152 73 A HN 0.667 nan 8.150 nan 0.000 0.547 74 T N -0.397 114.349 114.554 0.321 0.000 2.881 74 T HA 0.673 5.023 4.350 -0.000 0.000 0.291 74 T C -0.584 174.274 174.700 0.263 0.000 0.990 74 T CA -0.469 61.816 62.100 0.308 0.000 0.976 74 T CB 1.467 70.519 68.868 0.308 0.000 0.970 74 T HN 0.894 nan 8.240 nan 0.000 0.438 75 T N 1.478 116.192 114.554 0.266 0.000 3.395 75 T HA 0.541 4.891 4.350 -0.000 0.000 0.330 75 T C -1.284 173.552 174.700 0.228 0.000 1.076 75 T CA -0.330 61.922 62.100 0.253 0.000 1.070 75 T CB 1.740 70.840 68.868 0.388 0.000 1.119 75 T HN 0.895 nan 8.240 nan 0.000 0.462 76 T N 4.448 119.102 114.554 0.167 0.000 2.812 76 T HA 0.581 4.931 4.350 -0.000 0.000 0.282 76 T C -1.398 173.437 174.700 0.224 0.000 0.990 76 T CA -0.379 61.842 62.100 0.201 0.000 0.960 76 T CB 0.868 69.819 68.868 0.138 0.000 0.948 76 T HN 0.680 nan 8.240 nan 0.000 0.438 77 Y N 6.759 127.219 120.300 0.267 0.000 2.495 77 Y HA 0.301 4.851 4.550 -0.000 0.000 0.362 77 Y C -1.507 174.513 175.900 0.199 0.000 0.956 77 Y CA -2.214 56.029 58.100 0.237 0.000 1.127 77 Y CB 1.439 40.058 38.460 0.266 0.000 1.173 77 Y HN 0.595 nan 8.280 nan 0.000 0.639 78 P HA -0.172 nan 4.420 nan 0.000 0.221 78 P C 1.014 178.335 177.300 0.036 0.000 1.145 78 P CA 1.266 64.422 63.100 0.093 0.000 0.795 78 P CB 0.322 31.987 31.700 -0.057 0.000 0.775 79 A N -0.601 122.312 122.820 0.156 0.000 2.307 79 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 79 A C 1.102 178.695 177.584 0.016 0.000 1.228 79 A CA 0.078 52.179 52.037 0.107 0.000 0.857 79 A CB -1.274 17.826 19.000 0.167 0.000 0.897 79 A HN 0.197 nan 8.150 nan 0.000 0.495 80 T N -0.437 114.088 114.554 -0.049 0.000 2.923 80 T HA 0.326 4.676 4.350 -0.000 0.000 0.304 80 T C 1.464 175.685 174.700 -0.798 0.000 1.044 80 T CA 1.710 63.431 62.100 -0.631 0.000 1.141 80 T CB 0.000 68.669 68.868 -0.331 0.000 1.023 80 T HN 1.697 nan 8.240 nan 0.000 0.533 81 G N 3.185 111.025 108.800 -1.601 0.000 2.195 81 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 81 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 81 G C 0.389 175.128 174.900 -0.268 0.000 0.984 81 G CA 0.766 45.442 45.100 -0.706 0.000 0.633 81 G HN 1.373 nan 8.290 nan 0.000 0.525 82 T N -2.126 112.304 114.554 -0.207 0.000 2.849 82 T HA 0.547 4.897 4.350 -0.000 0.000 0.276 82 T C 1.753 176.543 174.700 0.151 0.000 0.971 82 T CA 1.024 63.129 62.100 0.008 0.000 0.949 82 T CB 1.072 69.954 68.868 0.023 0.000 1.093 82 T HN 0.901 nan 8.240 nan 0.000 0.545 83 T N -2.501 112.126 114.554 0.122 0.000 3.163 83 T HA 0.072 4.422 4.350 -0.000 0.000 0.260 83 T C 1.056 175.848 174.700 0.153 0.000 1.156 83 T CA 0.428 62.606 62.100 0.130 0.000 1.072 83 T CB -0.812 68.105 68.868 0.082 0.000 0.937 83 T HN 0.763 nan 8.240 nan 0.000 0.528 84 T N 2.612 117.281 114.554 0.192 0.000 2.946 84 T HA 0.178 4.528 4.350 -0.000 0.000 0.312 84 T C -0.110 174.747 174.700 0.263 0.000 1.066 84 T CA -0.178 62.054 62.100 0.220 0.000 1.138 84 T CB 0.066 69.097 68.868 0.272 0.000 1.014 84 T HN 0.247 nan 8.240 nan 0.000 0.544 85 R N 3.535 124.150 120.500 0.192 0.000 2.686 85 R HA 0.425 4.765 4.340 -0.000 0.000 0.286 85 R C 0.201 176.606 176.300 0.176 0.000 0.969 85 R CA -0.701 55.493 56.100 0.156 0.000 0.898 85 R CB 1.907 32.254 30.300 0.078 0.000 1.183 85 R HN 0.686 nan 8.270 nan 0.000 0.456 86 S N 0.295 116.116 115.700 0.202 0.000 2.580 86 S HA 0.098 4.568 4.470 -0.000 0.000 0.261 86 S C -0.030 174.626 174.600 0.094 0.000 1.366 86 S CA -0.383 57.923 58.200 0.176 0.000 0.996 86 S CB 0.725 64.045 63.200 0.200 0.000 0.902 86 S HN 0.390 nan 8.310 nan 0.000 0.566 87 V N 0.259 120.214 119.914 0.069 0.000 2.680 87 V HA 0.835 4.955 4.120 -0.000 0.000 0.309 87 V C -0.889 175.250 176.094 0.074 0.000 1.052 87 V CA -0.575 61.752 62.300 0.045 0.000 0.908 87 V CB 1.514 33.324 31.823 -0.021 0.000 1.001 87 V HN 0.978 nan 8.190 nan 0.000 0.431 88 A N 5.926 128.808 122.820 0.104 0.000 2.353 88 A HA 0.811 5.130 4.320 -0.000 0.000 0.299 88 A C -0.864 176.818 177.584 0.164 0.000 1.089 88 A CA -0.164 51.961 52.037 0.147 0.000 0.736 88 A CB 1.528 20.625 19.000 0.162 0.000 1.195 88 A HN 1.888 nan 8.150 nan 0.000 0.447 89 V N 0.153 120.154 119.914 0.146 0.000 2.680 89 V HA 0.812 4.931 4.120 -0.000 0.000 0.309 89 V C -0.238 175.991 176.094 0.225 0.000 1.052 89 V CA -1.084 61.290 62.300 0.123 0.000 0.908 89 V CB 1.605 33.411 31.823 -0.028 0.000 1.001 89 V HN 0.915 nan 8.190 nan 0.000 0.431 90 R N 3.354 123.997 120.500 0.239 0.000 2.229 90 R HA 0.674 5.014 4.340 -0.000 0.000 0.328 90 R C 0.050 176.515 176.300 0.275 0.000 1.009 90 R CA -0.516 55.736 56.100 0.253 0.000 0.864 90 R CB 0.892 31.324 30.300 0.219 0.000 1.085 90 R HN 0.943 nan 8.270 nan 0.000 0.453 91 I N 0.543 121.297 120.570 0.305 0.000 3.021 91 I HA 0.264 4.434 4.170 -0.000 0.000 0.303 91 I C 0.839 177.116 176.117 0.267 0.000 1.044 91 I CA -0.584 60.892 61.300 0.293 0.000 1.266 91 I CB 1.102 39.262 38.000 0.267 0.000 1.447 91 I HN 0.568 nan 8.210 nan 0.000 0.593 92 K N 1.186 121.733 120.400 0.245 0.000 2.315 92 K HA 0.169 4.489 4.320 -0.000 0.000 0.215 92 K C 0.210 176.959 176.600 0.249 0.000 1.047 92 K CA 0.054 56.463 56.287 0.203 0.000 1.020 92 K CB 0.034 32.616 32.500 0.136 0.000 1.211 92 K HN 0.740 nan 8.250 nan 0.000 0.462 93 Q N 0.470 120.417 119.800 0.244 0.000 2.304 93 Q HA 0.182 4.522 4.340 -0.000 0.000 0.260 93 Q C 0.446 176.683 176.000 0.394 0.000 0.965 93 Q CA -0.100 55.866 55.803 0.271 0.000 0.898 93 Q CB 1.486 30.328 28.738 0.173 0.000 1.196 93 Q HN 0.444 nan 8.270 nan 0.000 0.402 94 A N 2.920 126.003 122.820 0.438 0.000 2.119 94 A HA 0.273 4.593 4.320 -0.000 0.000 0.217 94 A C 0.756 178.562 177.584 0.370 0.000 1.153 94 A CA 0.767 53.077 52.037 0.455 0.000 0.692 94 A CB -0.311 19.021 19.000 0.553 0.000 0.799 94 A HN 1.125 nan 8.150 nan 0.000 0.458 95 A N -0.823 122.093 122.820 0.159 0.000 2.429 95 A HA -0.080 4.240 4.320 -0.000 0.000 0.684 95 A C -0.016 177.381 177.584 -0.312 0.000 0.143 95 A CA 0.592 52.559 52.037 -0.118 0.000 0.046 95 A CB -1.532 17.341 19.000 -0.211 0.000 3.961 95 A HN 0.557 nan 8.150 nan 0.000 0.546 96 K N 0.778 120.842 120.400 -0.561 0.000 2.230 96 K HA 0.505 4.825 4.320 -0.000 0.000 0.253 96 K C 0.998 177.425 176.600 -0.289 0.000 1.008 96 K CA 0.613 56.551 56.287 -0.582 0.000 0.910 96 K CB 0.591 32.695 32.500 -0.661 0.000 0.994 96 K HN 1.451 nan 8.250 nan 0.000 0.495 97 G N -1.324 107.349 108.800 -0.211 0.000 2.706 97 G HA2 0.595 4.555 3.960 -0.000 0.000 0.307 97 G HA3 0.595 4.555 3.960 -0.000 0.000 0.307 97 G C -0.559 174.311 174.900 -0.050 0.000 1.307 97 G CA -0.244 44.805 45.100 -0.085 0.000 0.790 97 G HN 0.837 nan 8.290 nan 0.000 0.503 98 G N -1.884 106.921 108.800 0.009 0.000 2.796 98 G HA2 0.340 4.300 3.960 -0.000 0.000 0.571 98 G HA3 0.340 4.300 3.960 -0.000 0.000 0.571 98 G C 1.179 176.046 174.900 -0.055 0.000 1.370 98 G CA 0.774 45.878 45.100 0.007 0.000 0.856 98 G HN 2.050 nan 8.290 nan 0.000 0.538 99 A N -0.771 122.019 122.820 -0.051 0.000 1.978 99 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 99 A C 2.480 180.028 177.584 -0.059 0.000 1.170 99 A CA 2.591 54.585 52.037 -0.073 0.000 0.636 99 A CB -0.287 18.703 19.000 -0.017 0.000 0.810 99 A HN 0.652 nan 8.150 nan 0.000 0.448 100 R N -1.471 119.004 120.500 -0.042 0.000 2.055 100 R HA 0.162 4.501 4.340 -0.000 0.000 0.221 100 R C 1.025 177.286 176.300 -0.065 0.000 1.154 100 R CA 1.232 57.309 56.100 -0.038 0.000 0.975 100 R CB -0.877 29.404 30.300 -0.032 0.000 0.869 100 R HN 0.956 nan 8.270 nan 0.000 0.437 101 G N 2.077 110.824 108.800 -0.088 0.000 2.756 101 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.151 101 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.151 101 G C -0.594 174.198 174.900 -0.181 0.000 1.071 101 G CA 0.091 45.111 45.100 -0.132 0.000 0.881 101 G HN 0.383 nan 8.290 nan 0.000 0.517 102 Q N -0.970 118.717 119.800 -0.189 0.000 2.495 102 Q HA 0.788 5.127 4.340 -0.000 0.000 0.283 102 Q C -0.345 175.480 176.000 -0.290 0.000 1.097 102 Q CA -1.496 54.191 55.803 -0.192 0.000 0.836 102 Q CB 1.632 30.331 28.738 -0.064 0.000 1.426 102 Q HN 0.290 nan 8.270 nan 0.000 0.459 103 W N 0.375 121.628 121.300 -0.077 0.000 2.184 103 W HA 0.542 5.202 4.660 -0.000 0.000 0.338 103 W C 0.163 176.567 176.519 -0.192 0.000 1.257 103 W CA -0.448 56.827 57.345 -0.117 0.000 1.243 103 W CB 0.783 30.201 29.460 -0.070 0.000 1.122 103 W HN 0.708 nan 8.180 nan 0.000 0.585 104 A N 2.188 124.993 122.820 -0.026 0.000 2.371 104 A HA 0.795 5.115 4.320 -0.000 0.000 0.257 104 A C 0.452 177.849 177.584 -0.311 0.000 1.089 104 A CA 0.565 52.487 52.037 -0.192 0.000 0.794 104 A CB 0.060 18.757 19.000 -0.505 0.000 1.029 104 A HN 1.327 nan 8.150 nan 0.000 0.488 105 G N 0.024 108.608 108.800 -0.359 0.000 2.354 105 G HA2 0.441 4.401 3.960 -0.000 0.000 0.582 105 G HA3 0.441 4.401 3.960 -0.000 0.000 0.582 105 G C -0.227 174.373 174.900 -0.501 0.000 1.316 105 G CA -0.266 44.368 45.100 -0.777 0.000 0.995 105 G HN 1.907 nan 8.290 nan 0.000 0.573 106 S N -0.034 115.403 115.700 -0.438 0.000 2.584 106 S HA 0.691 5.161 4.470 -0.000 0.000 0.270 106 S C 1.623 176.150 174.600 -0.121 0.000 1.346 106 S CA 1.027 59.143 58.200 -0.140 0.000 1.018 106 S CB 1.101 64.319 63.200 0.031 0.000 0.899 106 S HN 2.849 nan 8.310 nan 0.000 0.542 107 G N 1.550 110.328 108.800 -0.037 0.000 2.556 107 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.283 107 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.283 107 G C 0.709 175.594 174.900 -0.026 0.000 1.177 107 G CA 0.413 45.508 45.100 -0.008 0.000 0.978 107 G HN 1.968 nan 8.290 nan 0.000 0.554 108 A N 1.065 123.883 122.820 -0.003 0.000 2.327 108 A HA 0.641 4.961 4.320 -0.000 0.000 0.228 108 A C 1.981 179.570 177.584 0.009 0.000 1.275 108 A CA 1.582 53.629 52.037 0.017 0.000 0.875 108 A CB -1.187 17.839 19.000 0.043 0.000 0.925 108 A HN 2.855 nan 8.150 nan 0.000 0.493 109 G N -1.129 107.599 108.800 -0.120 0.000 2.829 109 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.628 109 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.628 109 G C -0.625 174.158 174.900 -0.195 0.000 1.412 109 G CA -0.394 44.555 45.100 -0.251 0.000 0.864 109 G HN 0.521 nan 8.290 nan 0.000 0.544 110 F N 1.021 120.970 119.950 -0.002 0.000 2.426 110 F HA 0.500 5.027 4.527 -0.000 0.000 0.348 110 F C 0.838 176.425 175.800 -0.354 0.000 1.124 110 F CA -1.245 56.679 58.000 -0.127 0.000 1.008 110 F CB 1.538 40.512 39.000 -0.044 0.000 1.139 110 F HN 0.486 nan 8.300 nan 0.000 0.452 111 E N 3.335 123.210 120.200 -0.542 0.000 2.343 111 E HA 0.391 4.741 4.350 -0.000 0.000 0.269 111 E C -0.249 175.979 176.600 -0.619 0.000 1.047 111 E CA -0.725 54.865 56.400 -1.349 0.000 0.874 111 E CB 1.091 30.113 29.700 -1.130 0.000 1.033 111 E HN 0.327 nan 8.360 nan 0.000 0.409 112 R N 0.848 121.023 120.500 -0.542 0.000 2.437 112 R HA 0.405 4.744 4.340 -0.000 0.000 0.310 112 R C -0.470 175.869 176.300 0.064 0.000 0.955 112 R CA -0.847 55.258 56.100 0.009 0.000 0.851 112 R CB 1.521 32.056 30.300 0.393 0.000 1.161 112 R HN 0.567 nan 8.270 nan 0.000 0.446 113 A N 2.984 125.822 122.820 0.030 0.000 2.555 113 A HA 0.035 4.355 4.320 -0.000 0.000 0.233 113 A C 0.303 177.963 177.584 0.127 0.000 1.060 113 A CA 0.101 52.167 52.037 0.050 0.000 0.759 113 A CB 0.112 19.114 19.000 0.003 0.000 0.995 113 A HN 0.667 nan 8.150 nan 0.000 0.506 114 E N 0.321 120.603 120.200 0.136 0.000 2.409 114 E HA 0.363 4.713 4.350 -0.000 0.000 0.257 114 E C 1.076 177.754 176.600 0.130 0.000 1.150 114 E CA 0.608 57.110 56.400 0.169 0.000 0.942 114 E CB 0.233 30.018 29.700 0.143 0.000 0.979 114 E HN 1.369 nan 8.360 nan 0.000 0.447 115 G N 1.146 110.042 108.800 0.161 0.000 2.305 115 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.287 115 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.287 115 G C 0.535 175.479 174.900 0.073 0.000 1.036 115 G CA 0.665 45.844 45.100 0.131 0.000 0.887 115 G HN 0.360 nan 8.290 nan 0.000 0.505 116 S N -1.414 114.311 115.700 0.042 0.000 2.539 116 S HA 0.425 4.895 4.470 -0.000 0.000 0.221 116 S C -0.041 174.266 174.600 -0.489 0.000 0.987 116 S CA 0.064 58.113 58.200 -0.252 0.000 0.929 116 S CB 0.390 63.346 63.200 -0.405 0.000 0.832 116 S HN 0.526 nan 8.310 nan 0.000 0.492 117 Y N 0.085 120.469 120.300 0.141 0.000 2.504 117 Y HA 0.581 5.130 4.550 -0.000 0.000 0.344 117 Y C -0.497 175.499 175.900 0.159 0.000 1.023 117 Y CA -1.039 57.144 58.100 0.140 0.000 1.020 117 Y CB 1.086 39.705 38.460 0.265 0.000 1.282 117 Y HN -0.083 nan 8.280 nan 0.000 0.454 118 I N 2.830 123.539 120.570 0.232 0.000 2.441 118 I HA 0.358 4.528 4.170 -0.000 0.000 0.295 118 I C -1.196 175.040 176.117 0.198 0.000 0.994 118 I CA -0.797 60.634 61.300 0.218 0.000 1.144 118 I CB 1.325 39.401 38.000 0.126 0.000 1.314 118 I HN 0.526 nan 8.210 nan 0.000 0.445 119 Y N 6.148 126.577 120.300 0.215 0.000 2.341 119 Y HA 0.595 5.145 4.550 -0.000 0.000 0.337 119 Y C -0.180 175.795 175.900 0.125 0.000 1.014 119 Y CA -0.613 57.604 58.100 0.196 0.000 1.111 119 Y CB 1.912 40.446 38.460 0.123 0.000 1.194 119 Y HN 0.386 nan 8.280 nan 0.000 0.462 120 I N 3.084 123.802 120.570 0.246 0.000 2.436 120 I HA 0.881 5.051 4.170 -0.000 0.000 0.289 120 I C -1.194 175.034 176.117 0.185 0.000 1.010 120 I CA -0.286 61.118 61.300 0.174 0.000 1.098 120 I CB 0.847 38.913 38.000 0.110 0.000 1.266 120 I HN 0.711 nan 8.210 nan 0.000 0.434 121 A N 7.616 130.525 122.820 0.149 0.000 2.601 121 A HA 0.762 5.082 4.320 -0.000 0.000 0.291 121 A C -3.025 174.576 177.584 0.029 0.000 1.075 121 A CA -1.177 50.930 52.037 0.116 0.000 0.671 121 A CB 1.426 20.492 19.000 0.110 0.000 1.277 121 A HN 0.421 nan 8.150 nan 0.000 0.417 122 P HA 0.043 nan 4.420 nan 0.000 0.268 122 P C -0.484 176.716 177.300 -0.168 0.000 1.205 122 P CA 0.036 62.890 63.100 -0.410 0.000 0.771 122 P CB 0.403 31.453 31.700 -1.083 0.000 0.858 123 N N 2.957 121.604 118.700 -0.087 0.000 3.210 123 N HA -0.046 4.694 4.740 -0.000 0.000 0.314 123 N C 0.331 175.820 175.510 -0.035 0.000 1.291 123 N CA 0.024 53.049 53.050 -0.042 0.000 1.202 123 N CB -1.155 37.330 38.487 -0.003 0.000 1.475 123 N HN 0.324 nan 8.380 nan 0.000 0.554 124 N N -0.734 117.937 118.700 -0.048 0.000 2.197 124 N HA 0.168 4.907 4.740 -0.000 0.000 0.228 124 N C 0.876 176.417 175.510 0.052 0.000 1.212 124 N CA 0.222 53.270 53.050 -0.005 0.000 0.883 124 N CB 0.162 38.632 38.487 -0.029 0.000 1.107 124 N HN 0.134 nan 8.380 nan 0.000 0.519 125 G N 0.556 109.376 108.800 0.034 0.000 2.176 125 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.232 125 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.232 125 G C 0.594 175.580 174.900 0.143 0.000 0.986 125 G CA 0.291 45.430 45.100 0.065 0.000 0.643 125 G HN 0.351 nan 8.290 nan 0.000 0.522 126 L N 0.480 121.770 121.223 0.112 0.000 2.191 126 L HA 0.279 4.619 4.340 -0.000 0.000 0.212 126 L C 2.236 179.154 176.870 0.079 0.000 1.103 126 L CA 2.135 57.060 54.840 0.142 0.000 0.769 126 L CB -0.218 41.886 42.059 0.076 0.000 0.908 126 L HN 0.404 nan 8.230 nan 0.000 0.438 127 L N -1.419 119.786 121.223 -0.031 0.000 2.592 127 L HA 0.014 4.353 4.340 -0.000 0.000 0.227 127 L C 1.932 178.688 176.870 -0.191 0.000 1.127 127 L CA 0.138 54.899 54.840 -0.132 0.000 0.884 127 L CB -0.775 41.188 42.059 -0.160 0.000 1.065 127 L HN 0.188 nan 8.230 nan 0.000 0.457 128 T N -0.007 114.391 114.554 -0.259 0.000 2.597 128 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 128 T C 1.992 176.514 174.700 -0.297 0.000 1.053 128 T CA 2.522 64.360 62.100 -0.437 0.000 1.165 128 T CB -0.320 67.878 68.868 -1.118 0.000 0.863 128 T HN 0.563 nan 8.240 nan 0.000 0.427 129 T N 0.283 114.709 114.554 -0.213 0.000 2.951 129 T HA 0.019 4.369 4.350 -0.000 0.000 0.268 129 T C 2.025 176.686 174.700 -0.066 0.000 1.073 129 T CA 0.680 62.722 62.100 -0.097 0.000 1.134 129 T CB -0.712 68.166 68.868 0.016 0.000 0.884 129 T HN 0.202 nan 8.240 nan 0.000 0.479 130 V N 1.689 121.544 119.914 -0.098 0.000 2.343 130 V HA -0.072 4.047 4.120 -0.000 0.000 0.247 130 V C 2.709 178.808 176.094 0.008 0.000 1.051 130 V CA 1.463 63.715 62.300 -0.080 0.000 1.036 130 V CB -0.682 30.816 31.823 -0.542 0.000 0.654 130 V HN 0.482 nan 8.190 nan 0.000 0.451 131 L N -0.699 120.484 121.223 -0.068 0.000 2.072 131 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 131 L C 2.540 179.430 176.870 0.034 0.000 1.079 131 L CA 1.557 56.410 54.840 0.021 0.000 0.752 131 L CB -0.673 41.380 42.059 -0.009 0.000 0.906 131 L HN 0.358 nan 8.230 nan 0.000 0.436 132 E N 0.469 120.647 120.200 -0.036 0.000 2.033 132 E HA -0.299 4.051 4.350 -0.000 0.000 0.199 132 E C 2.071 178.625 176.600 -0.077 0.000 1.011 132 E CA 1.770 58.136 56.400 -0.057 0.000 0.815 132 E CB 0.028 29.676 29.700 -0.087 0.000 0.755 132 E HN 0.400 nan 8.360 nan 0.000 0.451 133 E N -1.276 118.850 120.200 -0.124 0.000 2.274 133 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 133 E C 1.467 177.849 176.600 -0.364 0.000 0.996 133 E CA 0.647 56.883 56.400 -0.273 0.000 0.840 133 E CB 0.250 29.730 29.700 -0.367 0.000 0.772 133 E HN 0.347 nan 8.360 nan 0.000 0.491 134 H N -1.730 117.334 119.070 -0.010 0.000 3.255 134 H HA 0.220 4.776 4.556 -0.000 0.000 0.256 134 H C 0.944 176.310 175.328 0.064 0.000 1.049 134 H CA 0.584 56.653 56.048 0.035 0.000 1.202 134 H CB 1.099 30.894 29.762 0.054 0.000 1.497 134 H HN 0.185 nan 8.280 nan 0.000 0.503 135 G N 1.515 110.412 108.800 0.160 0.000 2.915 135 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.337 135 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.337 135 G C -0.735 174.309 174.900 0.239 0.000 1.477 135 G CA 0.055 45.234 45.100 0.133 0.000 0.916 135 G HN 0.543 nan 8.290 nan 0.000 0.550 136 Y N -2.437 117.893 120.300 0.049 0.000 2.544 136 Y HA 0.728 5.277 4.550 -0.000 0.000 0.342 136 Y C 0.575 176.498 175.900 0.039 0.000 1.062 136 Y CA -1.315 56.816 58.100 0.053 0.000 1.023 136 Y CB 0.940 39.417 38.460 0.028 0.000 1.308 136 Y HN 0.425 nan 8.280 nan 0.000 0.457 137 L N 1.245 122.568 121.223 0.167 0.000 2.408 137 L HA 0.376 4.716 4.340 -0.000 0.000 0.215 137 L C -0.347 176.594 176.870 0.118 0.000 1.081 137 L CA 0.552 55.440 54.840 0.080 0.000 0.840 137 L CB 0.127 42.249 42.059 0.104 0.000 1.002 137 L HN 0.755 nan 8.230 nan 0.000 0.468 138 E N -0.702 119.634 120.200 0.227 0.000 2.392 138 E HA 0.746 5.096 4.350 -0.000 0.000 0.279 138 E C -1.291 175.295 176.600 -0.024 0.000 0.964 138 E CA -0.796 55.644 56.400 0.066 0.000 0.777 138 E CB 2.227 31.972 29.700 0.075 0.000 1.249 138 E HN -0.017 nan 8.360 nan 0.000 0.449 139 A N 1.636 124.205 122.820 -0.419 0.000 2.488 139 A HA 0.732 5.051 4.320 -0.000 0.000 0.298 139 A C -2.000 175.243 177.584 -0.569 0.000 1.044 139 A CA -0.612 51.200 52.037 -0.375 0.000 0.693 139 A CB 0.847 19.627 19.000 -0.367 0.000 1.272 139 A HN 0.529 nan 8.150 nan 0.000 0.402 140 Y N 0.169 120.473 120.300 0.008 0.000 2.470 140 Y HA 0.432 4.982 4.550 -0.000 0.000 0.341 140 Y C 0.234 176.140 175.900 0.009 0.000 1.021 140 Y CA -0.653 57.459 58.100 0.020 0.000 1.025 140 Y CB 1.832 40.316 38.460 0.042 0.000 1.266 140 Y HN 0.812 nan 8.280 nan 0.000 0.448 141 E N 1.537 121.832 120.200 0.157 0.000 2.452 141 E HA 0.191 4.541 4.350 -0.000 0.000 0.261 141 E C -0.967 175.692 176.600 0.098 0.000 0.987 141 E CA -0.031 56.430 56.400 0.102 0.000 0.926 141 E CB 0.686 30.431 29.700 0.074 0.000 0.934 141 E HN 0.429 nan 8.360 nan 0.000 0.452 142 V N 5.441 125.393 119.914 0.064 0.000 2.284 142 V HA 0.068 4.188 4.120 -0.000 0.000 0.260 142 V C 1.019 177.102 176.094 -0.018 0.000 1.084 142 V CA 0.348 62.660 62.300 0.019 0.000 0.894 142 V CB 0.390 32.221 31.823 0.013 0.000 1.119 142 V HN 0.900 nan 8.190 nan 0.000 0.484 143 T N -0.870 113.670 114.554 -0.023 0.000 2.954 143 T HA 0.116 4.466 4.350 -0.000 0.000 0.252 143 T C 0.995 175.659 174.700 -0.061 0.000 0.983 143 T CA 0.306 62.384 62.100 -0.037 0.000 0.941 143 T CB 0.404 69.269 68.868 -0.005 0.000 1.141 143 T HN 0.444 nan 8.240 nan 0.000 0.500 144 S N 3.518 119.175 115.700 -0.071 0.000 2.549 144 S HA 0.230 4.700 4.470 -0.000 0.000 0.286 144 S C -1.316 173.202 174.600 -0.137 0.000 1.314 144 S CA -1.215 56.936 58.200 -0.082 0.000 1.062 144 S CB 0.946 64.106 63.200 -0.066 0.000 0.865 144 S HN 0.161 nan 8.310 nan 0.000 0.498 145 P HA -0.033 nan 4.420 nan 0.000 0.230 145 P C 0.647 177.836 177.300 -0.183 0.000 1.158 145 P CA 0.852 63.877 63.100 -0.125 0.000 0.769 145 P CB 0.090 31.744 31.700 -0.076 0.000 0.807 146 K N -0.023 120.243 120.400 -0.225 0.000 2.288 146 K HA -0.008 4.312 4.320 -0.000 0.000 0.201 146 K C 1.647 177.784 176.600 -0.771 0.000 1.048 146 K CA 1.525 57.602 56.287 -0.349 0.000 0.956 146 K CB -0.042 32.344 32.500 -0.189 0.000 0.746 146 K HN 0.207 nan 8.250 nan 0.000 0.461 147 V N -1.938 117.555 119.914 -0.702 0.000 3.451 147 V HA 0.276 4.396 4.120 -0.000 0.000 0.288 147 V C 0.330 176.211 176.094 -0.355 0.000 1.502 147 V CA -0.572 61.262 62.300 -0.777 0.000 1.026 147 V CB -0.295 31.050 31.823 -0.797 0.000 0.840 147 V HN 0.126 nan 8.190 nan 0.000 0.437 148 I N -3.024 117.385 120.570 -0.269 0.000 2.934 148 I HA 0.853 5.023 4.170 -0.000 0.000 0.306 148 I C -2.977 173.044 176.117 -0.160 0.000 1.110 148 I CA -2.768 58.416 61.300 -0.193 0.000 1.019 148 I CB 1.555 39.439 38.000 -0.193 0.000 1.227 148 I HN -0.204 nan 8.210 nan 0.000 0.434 149 P HA 0.155 nan 4.420 nan 0.000 0.269 149 P C -0.144 177.102 177.300 -0.091 0.000 1.215 149 P CA -0.022 63.017 63.100 -0.102 0.000 0.780 149 P CB 0.656 32.301 31.700 -0.091 0.000 0.898 150 E N 0.395 120.556 120.200 -0.064 0.000 2.106 150 E HA -0.136 4.213 4.350 -0.000 0.000 0.192 150 E C 0.292 176.873 176.600 -0.033 0.000 0.984 150 E CA 1.012 57.384 56.400 -0.047 0.000 0.806 150 E CB 0.093 29.773 29.700 -0.034 0.000 0.750 150 E HN 0.506 nan 8.360 nan 0.000 0.458 151 Q N 1.247 121.032 119.800 -0.025 0.000 2.607 151 Q HA 0.306 4.645 4.340 -0.000 0.000 0.247 151 Q C -2.526 173.473 176.000 -0.001 0.000 1.033 151 Q CA -1.841 53.959 55.803 -0.005 0.000 0.769 151 Q CB 1.116 29.857 28.738 0.005 0.000 1.169 151 Q HN 0.030 nan 8.270 nan 0.000 0.508 152 P HA 0.092 nan 4.420 nan 0.000 0.276 152 P C -0.134 177.230 177.300 0.106 0.000 1.230 152 P CA -0.406 62.694 63.100 -0.000 0.000 0.776 152 P CB 0.759 32.392 31.700 -0.113 0.000 0.888 153 E N 4.982 125.247 120.200 0.110 0.000 2.606 153 E HA -0.036 4.314 4.350 -0.000 0.000 0.248 153 E C -1.501 175.232 176.600 0.222 0.000 1.005 153 E CA -1.051 55.441 56.400 0.154 0.000 0.946 153 E CB -0.086 29.720 29.700 0.175 0.000 0.928 153 E HN 0.287 nan 8.360 nan 0.000 0.494 154 P HA -0.183 nan 4.420 nan 0.000 0.216 154 P C 0.642 177.903 177.300 -0.064 0.000 1.150 154 P CA 1.801 64.925 63.100 0.040 0.000 0.843 154 P CB 0.072 31.776 31.700 0.008 0.000 0.787 155 T N -6.198 108.375 114.554 0.031 0.000 3.186 155 T HA 0.201 4.550 4.350 -0.000 0.000 0.257 155 T C 0.143 174.917 174.700 0.123 0.000 1.029 155 T CA -0.221 61.883 62.100 0.008 0.000 0.916 155 T CB -0.712 68.152 68.868 -0.007 0.000 1.041 155 T HN -0.143 nan 8.240 nan 0.000 0.562 156 F N 1.405 121.387 119.950 0.055 0.000 2.541 156 F HA 0.443 4.970 4.527 -0.000 0.000 0.368 156 F C -0.235 175.657 175.800 0.154 0.000 1.530 156 F CA -2.655 55.405 58.000 0.099 0.000 1.102 156 F CB 0.011 39.060 39.000 0.083 0.000 1.382 156 F HN 0.013 nan 8.300 nan 0.000 0.541 157 Y N -0.147 120.183 120.300 0.050 0.000 2.421 157 Y HA -0.104 4.446 4.550 -0.000 0.000 0.292 157 Y C 2.441 178.257 175.900 -0.140 0.000 1.136 157 Y CA 1.127 59.051 58.100 -0.292 0.000 1.255 157 Y CB -0.763 37.135 38.460 -0.937 0.000 0.991 157 Y HN 0.125 nan 8.280 nan 0.000 0.552 158 S N -0.415 115.501 115.700 0.359 0.000 2.400 158 S HA -0.205 4.264 4.470 -0.000 0.000 0.232 158 S C 2.149 176.887 174.600 0.230 0.000 1.025 158 S CA 1.369 59.846 58.200 0.461 0.000 0.993 158 S CB -0.104 63.444 63.200 0.580 0.000 0.808 158 S HN 0.458 nan 8.310 nan 0.000 0.478 159 R N 0.947 121.410 120.500 -0.061 0.000 2.075 159 R HA 0.040 4.380 4.340 -0.000 0.000 0.220 159 R C 0.472 176.604 176.300 -0.281 0.000 1.118 159 R CA 0.671 56.519 56.100 -0.420 0.000 0.986 159 R CB 0.128 29.645 30.300 -1.305 0.000 0.884 159 R HN 0.288 nan 8.270 nan 0.000 0.439 163 A N 0.320 123.071 122.820 -0.115 0.000 1.855 163 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 163 A C 1.937 179.374 177.584 -0.245 0.000 1.191 163 A CA 2.299 54.160 52.037 -0.294 0.000 0.613 163 A CB -0.443 18.352 19.000 -0.343 0.000 0.829 163 A HN 0.523 nan 8.150 nan 0.000 0.442 164 I N -0.060 120.400 120.570 -0.182 0.000 2.113 164 I HA -0.160 4.010 4.170 -0.000 0.000 0.238 164 I C -0.565 175.518 176.117 -0.057 0.000 1.070 164 I CA 1.477 62.699 61.300 -0.130 0.000 1.332 164 I CB -1.026 36.911 38.000 -0.105 0.000 1.044 164 I HN 0.198 nan 8.210 nan 0.000 0.402 165 P HA -0.207 nan 4.420 nan 0.000 0.216 165 P C 1.844 179.115 177.300 -0.050 0.000 1.153 165 P CA 2.138 65.204 63.100 -0.057 0.000 0.858 165 P CB -0.156 31.502 31.700 -0.070 0.000 0.789 166 S N -0.586 115.065 115.700 -0.083 0.000 2.383 166 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 166 S C 2.060 176.584 174.600 -0.126 0.000 1.030 166 S CA 1.409 59.550 58.200 -0.100 0.000 1.002 166 S CB -1.414 61.699 63.200 -0.146 0.000 0.829 166 S HN 0.129 nan 8.310 nan 0.000 0.467 167 A N 1.936 124.653 122.820 -0.172 0.000 1.898 167 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 167 A C 2.196 179.665 177.584 -0.191 0.000 1.181 167 A CA 1.328 53.234 52.037 -0.219 0.000 0.620 167 A CB -1.127 17.695 19.000 -0.298 0.000 0.819 167 A HN 0.701 nan 8.150 nan 0.000 0.442 168 H N -0.062 118.926 119.070 -0.136 0.000 2.319 168 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 168 H C 2.099 177.427 175.328 -0.000 0.000 1.092 168 H CA 1.856 57.837 56.048 -0.112 0.000 1.302 168 H CB -0.319 29.257 29.762 -0.309 0.000 1.373 168 H HN 0.410 nan 8.280 nan 0.000 0.497 169 L N 0.141 121.420 121.223 0.095 0.000 2.083 169 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 169 L C 2.911 179.800 176.870 0.031 0.000 1.083 169 L CA 0.921 55.816 54.840 0.092 0.000 0.752 169 L CB -0.482 41.608 42.059 0.053 0.000 0.899 169 L HN 0.204 nan 8.230 nan 0.000 0.433 170 A N -0.017 122.785 122.820 -0.030 0.000 1.972 170 A HA -0.071 4.248 4.320 -0.000 0.000 0.219 170 A C 2.317 179.881 177.584 -0.033 0.000 1.169 170 A CA 1.511 53.513 52.037 -0.058 0.000 0.635 170 A CB -0.522 18.415 19.000 -0.105 0.000 0.810 170 A HN 0.388 nan 8.150 nan 0.000 0.446 171 A N -2.004 120.806 122.820 -0.016 0.000 2.238 171 A HA 0.426 4.746 4.320 -0.000 0.000 0.208 171 A C 1.678 179.286 177.584 0.040 0.000 1.177 171 A CA 1.183 53.220 52.037 0.001 0.000 0.804 171 A CB -0.785 18.204 19.000 -0.018 0.000 0.823 171 A HN 1.791 nan 8.150 nan 0.000 0.482 172 G N -1.783 107.049 108.800 0.054 0.000 2.195 172 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.224 172 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.224 172 G C 0.109 175.049 174.900 0.067 0.000 0.990 172 G CA -0.077 45.048 45.100 0.041 0.000 0.639 172 G HN 0.615 nan 8.290 nan 0.000 0.514 173 F N 3.475 123.426 119.950 0.001 0.000 2.608 173 F HA 0.463 4.990 4.527 -0.000 0.000 0.380 173 F C -1.415 174.366 175.800 -0.032 0.000 1.083 173 F CA -1.044 56.954 58.000 -0.002 0.000 1.266 173 F CB 0.648 39.666 39.000 0.030 0.000 1.076 173 F HN -0.001 nan 8.300 nan 0.000 0.574 174 P HA -0.013 nan 4.420 nan 0.000 0.271 174 P C 0.430 177.668 177.300 -0.103 0.000 1.226 174 P CA -0.167 62.774 63.100 -0.266 0.000 0.765 174 P CB 0.920 32.388 31.700 -0.387 0.000 0.835 175 L N 4.285 125.480 121.223 -0.046 0.000 2.046 175 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 175 L C 2.036 178.671 176.870 -0.392 0.000 1.077 175 L CA 2.493 57.299 54.840 -0.056 0.000 0.747 175 L CB -1.396 40.689 42.059 0.044 0.000 0.896 175 L HN 0.401 nan 8.230 nan 0.000 0.432 176 S N -1.671 113.745 115.700 -0.474 0.000 2.469 176 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 176 S C 1.575 175.871 174.600 -0.507 0.000 0.998 176 S CA 1.103 58.817 58.200 -0.810 0.000 0.957 176 S CB -0.672 62.362 63.200 -0.276 0.000 0.764 176 S HN 0.675 nan 8.310 nan 0.000 0.514 177 E N 0.972 121.017 120.200 -0.257 0.000 2.489 177 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 177 E C 1.739 178.401 176.600 0.103 0.000 1.057 177 E CA 0.415 56.770 56.400 -0.076 0.000 0.866 177 E CB 0.257 29.867 29.700 -0.149 0.000 0.916 177 E HN 0.665 nan 8.360 nan 0.000 0.500 178 V N -2.517 117.414 119.914 0.028 0.000 2.871 178 V HA 0.221 4.340 4.120 -0.000 0.000 0.256 178 V C 0.862 176.957 176.094 0.002 0.000 1.082 178 V CA 0.945 63.257 62.300 0.020 0.000 1.105 178 V CB -0.154 31.665 31.823 -0.008 0.000 0.713 178 V HN 0.166 nan 8.190 nan 0.000 0.473 179 G N 0.536 109.338 108.800 0.004 0.000 2.341 179 G HA2 0.311 4.271 3.960 -0.000 0.000 0.293 179 G HA3 0.311 4.271 3.960 -0.000 0.000 0.293 179 G C -0.563 174.411 174.900 0.122 0.000 1.298 179 G CA -0.689 44.443 45.100 0.053 0.000 0.868 179 G HN 0.779 nan 8.290 nan 0.000 0.540 180 R N 0.121 120.699 120.500 0.131 0.000 2.784 180 R HA 0.462 4.802 4.340 -0.000 0.000 0.266 180 R C -2.291 174.170 176.300 0.270 0.000 1.044 180 R CA -0.695 55.505 56.100 0.168 0.000 1.151 180 R CB 0.189 30.548 30.300 0.099 0.000 1.037 180 R HN 0.330 nan 8.270 nan 0.000 0.478 181 P HA 0.085 nan 4.420 nan 0.000 0.274 181 P C -0.691 176.601 177.300 -0.012 0.000 1.231 181 P CA -0.138 62.995 63.100 0.054 0.000 0.790 181 P CB 0.665 32.366 31.700 0.002 0.000 0.951 182 L N 1.752 122.917 121.223 -0.097 0.000 2.322 182 L HA 0.362 4.702 4.340 -0.000 0.000 0.279 182 L C 1.146 177.969 176.870 -0.078 0.000 1.036 182 L CA -0.767 54.020 54.840 -0.088 0.000 0.807 182 L CB 1.042 43.036 42.059 -0.109 0.000 1.226 182 L HN 0.321 nan 8.230 nan 0.000 0.433 183 E N 0.648 120.794 120.200 -0.090 0.000 2.312 183 E HA 0.018 4.368 4.350 -0.000 0.000 0.259 183 E C -0.244 176.326 176.600 -0.051 0.000 1.122 183 E CA -0.445 55.935 56.400 -0.033 0.000 0.922 183 E CB 1.147 30.861 29.700 0.023 0.000 1.109 183 E HN 0.566 nan 8.360 nan 0.000 0.442 184 D N 0.186 120.632 120.400 0.076 0.000 2.178 184 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 184 D C 1.820 178.150 176.300 0.050 0.000 0.980 184 D CA 1.190 55.266 54.000 0.126 0.000 0.842 184 D CB 0.102 41.003 40.800 0.169 0.000 0.948 184 D HN 0.576 nan 8.370 nan 0.000 0.472 185 H N -0.124 118.966 119.070 0.032 0.000 2.495 185 H HA 0.048 4.604 4.556 -0.000 0.000 0.287 185 H C 0.844 176.177 175.328 0.008 0.000 1.033 185 H CA 0.979 57.037 56.048 0.016 0.000 1.307 185 H CB -0.189 29.581 29.762 0.013 0.000 1.401 185 H HN 0.314 nan 8.280 nan 0.000 0.555 186 E N 1.120 121.024 120.200 -0.494 0.000 2.489 186 E HA 0.211 4.561 4.350 -0.000 0.000 0.193 186 E C 0.148 176.656 176.600 -0.153 0.000 1.057 186 E CA -0.134 56.073 56.400 -0.321 0.000 0.866 186 E CB 0.491 29.978 29.700 -0.355 0.000 0.916 186 E HN 0.493 nan 8.360 nan 0.000 0.500 187 I N 2.351 122.844 120.570 -0.128 0.000 2.297 187 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 187 I C 0.069 176.140 176.117 -0.077 0.000 1.033 187 I CA -0.764 60.468 61.300 -0.113 0.000 1.253 187 I CB 1.228 39.127 38.000 -0.168 0.000 1.396 187 I HN -0.192 nan 8.210 nan 0.000 0.476 188 V N 7.197 127.076 119.914 -0.059 0.000 2.655 188 V HA 0.117 4.237 4.120 -0.000 0.000 0.300 188 V C 0.362 176.417 176.094 -0.064 0.000 1.044 188 V CA 0.071 62.350 62.300 -0.034 0.000 1.095 188 V CB 0.725 32.544 31.823 -0.006 0.000 0.952 188 V HN 0.654 nan 8.190 nan 0.000 0.485 189 R N 3.187 123.649 120.500 -0.064 0.000 2.670 189 R HA 0.616 4.956 4.340 -0.000 0.000 0.289 189 R C -0.732 175.531 176.300 -0.061 0.000 0.965 189 R CA -0.538 55.471 56.100 -0.152 0.000 0.899 189 R CB 1.637 31.838 30.300 -0.165 0.000 1.173 189 R HN 0.634 nan 8.270 nan 0.000 0.456 190 F N 0.387 120.330 119.950 -0.012 0.000 2.385 190 F HA 0.525 5.052 4.527 -0.000 0.000 0.336 190 F C 0.180 175.976 175.800 -0.007 0.000 1.100 190 F CA -1.512 56.484 58.000 -0.008 0.000 1.116 190 F CB 0.637 39.631 39.000 -0.010 0.000 1.166 190 F HN 0.450 nan 8.300 nan 0.000 0.511 191 N N 2.526 121.365 118.700 0.232 0.000 2.499 191 N HA 0.221 4.960 4.740 -0.000 0.000 0.281 191 N C -1.034 174.607 175.510 0.217 0.000 1.098 191 N CA -0.586 52.540 53.050 0.128 0.000 0.979 191 N CB 0.961 39.493 38.487 0.076 0.000 1.121 191 N HN 0.755 nan 8.380 nan 0.000 0.466 192 R N 3.351 123.940 120.500 0.147 0.000 2.215 192 R HA 0.340 4.680 4.340 -0.000 0.000 0.337 192 R C -2.136 174.223 176.300 0.097 0.000 1.010 192 R CA -1.702 54.504 56.100 0.176 0.000 0.871 192 R CB 0.533 30.920 30.300 0.144 0.000 1.134 192 R HN 0.679 nan 8.270 nan 0.000 0.477 193 P HA 0.056 nan 4.420 nan 0.000 0.267 193 P C -0.721 176.606 177.300 0.046 0.000 1.205 193 P CA -0.130 63.001 63.100 0.052 0.000 0.765 193 P CB 0.970 32.694 31.700 0.039 0.000 0.828 194 A N 3.611 126.452 122.820 0.035 0.000 2.332 194 A HA 0.302 4.622 4.320 -0.000 0.000 0.258 194 A C 0.152 177.755 177.584 0.031 0.000 1.087 194 A CA -0.621 51.434 52.037 0.031 0.000 0.802 194 A CB 0.353 19.365 19.000 0.020 0.000 1.042 194 A HN 0.415 nan 8.150 nan 0.000 0.489 195 V N 2.892 122.826 119.914 0.034 0.000 2.405 195 V HA 0.133 4.253 4.120 -0.000 0.000 0.264 195 V C 0.263 176.369 176.094 0.020 0.000 1.048 195 V CA 0.052 62.371 62.300 0.033 0.000 0.966 195 V CB -0.219 31.629 31.823 0.042 0.000 1.015 195 V HN 0.994 nan 8.190 nan 0.000 0.477 196 E N 3.777 123.988 120.200 0.018 0.000 2.292 196 E HA 0.501 4.851 4.350 -0.000 0.000 0.258 196 E C -0.516 176.089 176.600 0.009 0.000 1.115 196 E CA -0.736 55.671 56.400 0.012 0.000 0.929 196 E CB 0.958 30.665 29.700 0.011 0.000 1.161 196 E HN 0.593 nan 8.360 nan 0.000 0.453 197 Q N 0.782 120.585 119.800 0.005 0.000 2.333 197 Q HA 0.203 4.543 4.340 -0.000 0.000 0.268 197 Q C -1.360 174.642 176.000 0.004 0.000 1.007 197 Q CA -0.570 55.235 55.803 0.003 0.000 0.810 197 Q CB 1.706 30.444 28.738 -0.000 0.000 1.264 197 Q HN 0.373 nan 8.270 nan 0.000 0.452 198 D N 2.131 122.534 120.400 0.004 0.000 2.493 198 D HA 0.385 5.025 4.640 -0.000 0.000 0.235 198 D C 0.647 176.949 176.300 0.002 0.000 1.117 198 D CA 0.751 54.753 54.000 0.004 0.000 0.930 198 D CB 0.228 41.031 40.800 0.005 0.000 1.010 198 D HN 0.793 nan 8.370 nan 0.000 0.514 199 G N 3.660 112.461 108.800 0.001 0.000 2.523 199 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.271 199 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.271 199 G C 0.709 175.608 174.900 -0.002 0.000 1.146 199 G CA 0.029 45.129 45.100 -0.001 0.000 0.961 199 G HN 0.439 nan 8.290 nan 0.000 0.549 200 E N 1.378 121.577 120.200 -0.002 0.000 2.481 200 E HA 0.466 4.816 4.350 -0.000 0.000 0.198 200 E C 1.376 177.974 176.600 -0.003 0.000 1.027 200 E CA 0.710 57.108 56.400 -0.004 0.000 0.900 200 E CB 0.461 30.158 29.700 -0.005 0.000 0.993 200 E HN 0.936 nan 8.360 nan 0.000 0.482 201 A N 1.212 124.032 122.820 -0.000 0.000 2.371 201 A HA 0.478 4.798 4.320 -0.000 0.000 0.257 201 A C -0.025 177.561 177.584 0.004 0.000 1.089 201 A CA -0.260 51.779 52.037 0.003 0.000 0.794 201 A CB 0.319 19.323 19.000 0.006 0.000 1.029 201 A HN 0.145 nan 8.150 nan 0.000 0.488 202 L N 2.154 123.380 121.223 0.005 0.000 2.317 202 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 202 L C -0.879 176.000 176.870 0.015 0.000 1.024 202 L CA -0.746 54.099 54.840 0.007 0.000 0.810 202 L CB 1.870 43.931 42.059 0.003 0.000 1.240 202 L HN 0.422 nan 8.230 nan 0.000 0.427 203 V N 2.272 122.196 119.914 0.017 0.000 2.483 203 V HA 0.836 4.955 4.120 -0.000 0.000 0.297 203 V C 0.258 176.367 176.094 0.025 0.000 1.027 203 V CA -0.260 62.052 62.300 0.021 0.000 0.855 203 V CB 1.232 33.065 31.823 0.017 0.000 0.995 203 V HN 0.976 nan 8.190 nan 0.000 0.424 204 G N 3.188 112.006 108.800 0.029 0.000 2.896 204 G HA2 0.825 4.785 3.960 -0.000 0.000 0.247 204 G HA3 0.825 4.785 3.960 -0.000 0.000 0.247 204 G C -0.916 174.002 174.900 0.030 0.000 1.187 204 G CA 0.119 45.239 45.100 0.032 0.000 0.837 204 G HN 1.182 nan 8.290 nan 0.000 0.559 205 V N -2.256 117.676 119.914 0.029 0.000 3.040 205 V HA 0.782 4.902 4.120 -0.000 0.000 0.312 205 V C -0.234 175.875 176.094 0.026 0.000 1.115 205 V CA -1.122 61.193 62.300 0.024 0.000 0.998 205 V CB 1.512 33.343 31.823 0.013 0.000 1.042 205 V HN 0.668 nan 8.190 nan 0.000 0.433 206 V N 3.179 123.109 119.914 0.028 0.000 2.421 206 V HA 0.158 4.278 4.120 -0.000 0.000 0.271 206 V C 1.824 177.927 176.094 0.015 0.000 1.031 206 V CA 0.963 63.281 62.300 0.030 0.000 1.032 206 V CB 0.315 32.153 31.823 0.026 0.000 1.009 206 V HN 1.255 nan 8.190 nan 0.000 0.477 207 S N 4.003 119.714 115.700 0.019 0.000 2.406 207 S HA 0.246 4.716 4.470 -0.000 0.000 0.228 207 S C 0.717 175.322 174.600 0.008 0.000 1.020 207 S CA 0.540 58.736 58.200 -0.007 0.000 0.965 207 S CB 0.124 63.293 63.200 -0.053 0.000 0.798 207 S HN 1.418 nan 8.310 nan 0.000 0.488 208 A N 0.236 123.072 122.820 0.027 0.000 2.594 208 A HA 0.582 4.902 4.320 -0.000 0.000 0.296 208 A C -1.215 176.237 177.584 -0.221 0.000 1.056 208 A CA -0.849 51.148 52.037 -0.067 0.000 0.693 208 A CB 0.617 19.596 19.000 -0.034 0.000 1.278 208 A HN 0.210 nan 8.150 nan 0.000 0.408 209 I N 2.096 122.471 120.570 -0.325 0.000 2.325 209 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 209 I C -0.015 175.577 176.117 -0.876 0.000 1.019 209 I CA -0.112 60.862 61.300 -0.542 0.000 1.302 209 I CB 1.017 38.728 38.000 -0.482 0.000 1.401 209 I HN 0.735 nan 8.210 nan 0.000 0.485 210 D N 7.018 126.902 120.400 -0.861 0.000 2.508 210 D HA 0.052 4.692 4.640 -0.000 0.000 0.224 210 D C 0.312 176.299 176.300 -0.521 0.000 1.171 210 D CA -0.117 53.362 54.000 -0.868 0.000 1.006 210 D CB 0.057 40.288 40.800 -0.950 0.000 1.073 210 D HN 0.274 nan 8.370 nan 0.000 0.513 211 H N 3.156 122.063 119.070 -0.271 0.000 2.790 211 H HA 0.125 4.681 4.556 -0.000 0.000 0.358 211 H C -1.465 173.552 175.328 -0.518 0.000 1.103 211 H CA -1.129 54.776 56.048 -0.238 0.000 1.426 211 H CB 0.619 30.288 29.762 -0.155 0.000 1.424 211 H HN 0.425 nan 8.280 nan 0.000 0.599 212 P HA 0.069 nan 4.420 nan 0.000 0.266 212 P C 0.404 177.547 177.300 -0.262 0.000 1.381 212 P CA 0.180 63.063 63.100 -0.361 0.000 0.940 212 P CB 0.031 31.489 31.700 -0.403 0.000 1.435 213 F N 0.312 120.277 119.950 0.026 0.000 2.664 213 F HA 0.327 4.854 4.527 -0.000 0.000 0.296 213 F C 1.978 177.633 175.800 -0.242 0.000 1.125 213 F CA 0.513 58.458 58.000 -0.090 0.000 1.444 213 F CB -1.224 37.673 39.000 -0.172 0.000 1.114 213 F HN 0.088 nan 8.300 nan 0.000 0.576 214 G N 0.733 109.339 108.800 -0.323 0.000 2.160 214 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 214 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 214 G C 0.156 174.804 174.900 -0.421 0.000 1.008 214 G CA 0.010 44.605 45.100 -0.841 0.000 0.724 214 G HN 0.324 nan 8.290 nan 0.000 0.514 215 N N -0.707 117.878 118.700 -0.191 0.000 2.399 215 N HA 0.414 5.154 4.740 -0.000 0.000 0.250 215 N C 0.080 175.508 175.510 -0.137 0.000 1.272 215 N CA 0.057 53.088 53.050 -0.031 0.000 0.928 215 N CB 1.470 40.117 38.487 0.267 0.000 1.158 215 N HN 0.109 nan 8.380 nan 0.000 0.463 216 V N 1.470 121.392 119.914 0.012 0.000 2.409 216 V HA 0.283 4.403 4.120 -0.000 0.000 0.291 216 V C -0.844 175.370 176.094 0.199 0.000 1.020 216 V CA -0.747 61.546 62.300 -0.012 0.000 0.848 216 V CB 0.970 32.766 31.823 -0.044 0.000 0.990 216 V HN 0.525 nan 8.190 nan 0.000 0.430 217 W N 3.041 124.300 121.300 -0.068 0.000 2.520 217 W HA 0.699 5.359 4.660 -0.000 0.000 0.323 217 W C 0.564 177.027 176.519 -0.092 0.000 1.062 217 W CA -0.922 56.372 57.345 -0.084 0.000 1.215 217 W CB 1.755 31.173 29.460 -0.070 0.000 1.340 217 W HN 0.645 nan 8.180 nan 0.000 0.516 218 T N -0.724 113.896 114.554 0.110 0.000 2.949 218 T HA 0.246 4.596 4.350 -0.000 0.000 0.287 218 T C 0.667 175.372 174.700 0.008 0.000 1.034 218 T CA -0.758 61.372 62.100 0.049 0.000 1.018 218 T CB 1.469 70.361 68.868 0.040 0.000 1.135 218 T HN 0.380 nan 8.240 nan 0.000 0.532 219 N N 0.430 119.142 118.700 0.019 0.000 2.370 219 N HA 0.062 4.802 4.740 -0.000 0.000 0.198 219 N C -0.143 175.530 175.510 0.272 0.000 1.156 219 N CA -0.248 52.825 53.050 0.039 0.000 0.839 219 N CB -0.551 37.942 38.487 0.010 0.000 0.989 219 N HN 0.715 nan 8.380 nan 0.000 0.468 220 I N 1.554 122.263 120.570 0.233 0.000 2.301 220 I HA 0.095 4.264 4.170 -0.000 0.000 0.292 220 I C 0.382 176.599 176.117 0.165 0.000 1.046 220 I CA -0.616 60.785 61.300 0.168 0.000 1.282 220 I CB 0.103 38.140 38.000 0.062 0.000 1.409 220 I HN 0.084 nan 8.210 nan 0.000 0.484 221 H N 5.087 124.127 119.070 -0.050 0.000 2.546 221 H HA 0.216 4.772 4.556 -0.000 0.000 0.365 221 H C 1.343 176.520 175.328 -0.253 0.000 1.220 221 H CA -0.086 55.749 56.048 -0.355 0.000 1.386 221 H CB 0.992 30.460 29.762 -0.490 0.000 1.510 221 H HN 0.489 nan 8.280 nan 0.000 0.591 222 R N 0.169 120.303 120.500 -0.610 0.000 2.103 222 R HA -0.185 4.154 4.340 -0.000 0.000 0.242 222 R C 1.573 177.789 176.300 -0.140 0.000 1.142 222 R CA 2.326 58.203 56.100 -0.372 0.000 0.960 222 R CB -0.636 29.390 30.300 -0.457 0.000 0.858 222 R HN 0.850 nan 8.270 nan 0.000 0.439 223 T N -1.746 112.834 114.554 0.043 0.000 2.915 223 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 223 T C 1.317 176.004 174.700 -0.021 0.000 1.071 223 T CA 1.341 63.453 62.100 0.019 0.000 1.132 223 T CB -0.189 68.690 68.868 0.019 0.000 0.878 223 T HN 0.262 nan 8.240 nan 0.000 0.479 224 D N 1.137 121.529 120.400 -0.013 0.000 2.234 224 D HA 0.105 4.745 4.640 -0.000 0.000 0.205 224 D C 2.112 178.385 176.300 -0.045 0.000 0.962 224 D CA 0.580 54.567 54.000 -0.022 0.000 0.855 224 D CB 0.019 40.819 40.800 0.001 0.000 0.951 224 D HN 0.398 nan 8.370 nan 0.000 0.500 225 L N 0.622 121.799 121.223 -0.077 0.000 2.072 225 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 225 L C 0.894 177.709 176.870 -0.093 0.000 1.079 225 L CA 0.641 55.421 54.840 -0.100 0.000 0.752 225 L CB -0.262 41.702 42.059 -0.158 0.000 0.906 225 L HN -0.164 nan 8.230 nan 0.000 0.436 226 E N 0.891 121.036 120.200 -0.091 0.000 2.376 226 E HA -0.020 4.330 4.350 -0.000 0.000 0.266 226 E C 0.050 176.619 176.600 -0.052 0.000 1.009 226 E CA -0.073 56.284 56.400 -0.072 0.000 0.902 226 E CB 0.381 30.041 29.700 -0.067 0.000 0.972 226 E HN -0.034 nan 8.360 nan 0.000 0.439 227 K N 1.175 121.549 120.400 -0.044 0.000 3.020 227 K HA -0.252 4.068 4.320 -0.000 0.000 0.266 227 K C 0.084 176.665 176.600 -0.032 0.000 1.067 227 K CA 1.034 57.301 56.287 -0.034 0.000 0.780 227 K CB -2.001 30.481 32.500 -0.030 0.000 1.220 227 K HN 0.548 nan 8.250 nan 0.000 0.483 228 A N -0.539 122.259 122.820 -0.037 0.000 2.390 228 A HA 0.495 4.814 4.320 -0.000 0.000 0.232 228 A C 1.254 178.818 177.584 -0.034 0.000 1.233 228 A CA 0.975 52.993 52.037 -0.032 0.000 0.907 228 A CB 0.378 19.358 19.000 -0.033 0.000 0.967 228 A HN 0.981 nan 8.150 nan 0.000 0.512 229 G N -0.184 108.593 108.800 -0.039 0.000 2.248 229 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.263 229 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.263 229 G C -0.202 174.672 174.900 -0.045 0.000 1.082 229 G CA 0.341 45.419 45.100 -0.037 0.000 0.863 229 G HN 0.513 nan 8.290 nan 0.000 0.495 230 I N 0.716 121.247 120.570 -0.065 0.000 2.468 230 I HA 0.585 4.755 4.170 -0.000 0.000 0.284 230 I C 0.885 176.922 176.117 -0.133 0.000 1.038 230 I CA -0.244 61.006 61.300 -0.084 0.000 1.083 230 I CB 1.527 39.477 38.000 -0.084 0.000 1.223 230 I HN 0.236 nan 8.210 nan 0.000 0.443 231 G N 3.229 111.956 108.800 -0.122 0.000 3.119 231 G HA2 0.274 4.234 3.960 -0.000 0.000 0.206 231 G HA3 0.274 4.234 3.960 -0.000 0.000 0.206 231 G C -0.177 174.621 174.900 -0.171 0.000 1.313 231 G CA -0.074 44.922 45.100 -0.174 0.000 1.010 231 G HN 0.418 nan 8.290 nan 0.000 0.578 232 Y N 0.544 120.826 120.300 -0.030 0.000 2.439 232 Y HA 0.079 4.629 4.550 -0.000 0.000 0.292 232 Y C 2.780 178.670 175.900 -0.016 0.000 1.130 232 Y CA 1.249 59.333 58.100 -0.026 0.000 1.254 232 Y CB 0.041 38.483 38.460 -0.030 0.000 1.000 232 Y HN 0.466 nan 8.280 nan 0.000 0.554 233 G N -0.235 108.634 108.800 0.115 0.000 2.484 233 G HA2 0.036 3.996 3.960 -0.000 0.000 0.218 233 G HA3 0.036 3.996 3.960 -0.000 0.000 0.218 233 G C 0.765 175.692 174.900 0.045 0.000 1.130 233 G CA 0.360 45.502 45.100 0.071 0.000 0.784 233 G HN 0.367 nan 8.290 nan 0.000 0.543 234 A N 0.547 123.380 122.820 0.022 0.000 2.488 234 A HA 0.521 4.841 4.320 -0.000 0.000 0.249 234 A C 0.373 177.967 177.584 0.015 0.000 1.083 234 A CA -0.304 51.737 52.037 0.007 0.000 0.768 234 A CB 0.159 19.148 19.000 -0.019 0.000 1.017 234 A HN 0.397 nan 8.150 nan 0.000 0.496 235 R N 1.569 122.080 120.500 0.018 0.000 2.234 235 R HA 0.507 4.847 4.340 -0.000 0.000 0.324 235 R C -0.983 175.331 176.300 0.023 0.000 1.054 235 R CA 0.064 56.179 56.100 0.026 0.000 0.912 235 R CB 0.556 30.872 30.300 0.026 0.000 1.030 235 R HN 0.655 nan 8.270 nan 0.000 0.455 236 L N 2.819 124.061 121.223 0.032 0.000 2.362 236 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 236 L C -0.061 176.840 176.870 0.051 0.000 1.002 236 L CA -0.902 53.957 54.840 0.031 0.000 0.818 236 L CB 2.130 44.203 42.059 0.022 0.000 1.298 236 L HN 0.492 nan 8.230 nan 0.000 0.420 237 R N 3.196 123.725 120.500 0.047 0.000 2.275 237 R HA 0.480 4.820 4.340 -0.000 0.000 0.326 237 R C -1.554 174.791 176.300 0.076 0.000 0.973 237 R CA -0.681 55.457 56.100 0.063 0.000 0.854 237 R CB 1.027 31.351 30.300 0.040 0.000 1.156 237 R HN 0.394 nan 8.270 nan 0.000 0.487 238 L N 3.973 125.271 121.223 0.125 0.000 2.275 238 L HA 0.497 4.836 4.340 -0.000 0.000 0.288 238 L C -0.966 176.028 176.870 0.206 0.000 1.046 238 L CA 0.154 55.082 54.840 0.146 0.000 0.805 238 L CB 1.737 43.885 42.059 0.148 0.000 1.193 238 L HN 0.692 nan 8.230 nan 0.000 0.426 239 T N 6.366 121.007 114.554 0.146 0.000 2.848 239 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 239 T C -0.370 174.411 174.700 0.134 0.000 0.995 239 T CA -0.419 61.757 62.100 0.126 0.000 0.970 239 T CB 1.250 70.149 68.868 0.052 0.000 0.976 239 T HN 0.404 nan 8.240 nan 0.000 0.441 240 L N 2.382 123.707 121.223 0.169 0.000 2.346 240 L HA 0.504 4.844 4.340 -0.000 0.000 0.274 240 L C 0.574 177.502 176.870 0.097 0.000 1.007 240 L CA -0.769 54.161 54.840 0.150 0.000 0.818 240 L CB 1.388 43.582 42.059 0.225 0.000 1.284 240 L HN 0.660 nan 8.230 nan 0.000 0.424 241 D N 2.147 122.591 120.400 0.072 0.000 3.077 241 D HA -0.193 4.447 4.640 -0.000 0.000 0.217 241 D C 1.067 177.386 176.300 0.030 0.000 1.162 241 D CA 1.615 55.644 54.000 0.050 0.000 0.943 241 D CB -0.608 40.224 40.800 0.054 0.000 1.122 241 D HN 1.113 nan 8.370 nan 0.000 0.413 242 G N -2.180 106.638 108.800 0.029 0.000 2.198 242 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 242 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 242 G C 0.907 175.806 174.900 -0.002 0.000 1.025 242 G CA 0.950 46.058 45.100 0.014 0.000 0.769 242 G HN 0.870 nan 8.290 nan 0.000 0.507 243 V N -0.973 118.935 119.914 -0.010 0.000 3.837 243 V HA 0.320 4.440 4.120 -0.000 0.000 0.182 243 V C 1.331 177.374 176.094 -0.086 0.000 1.356 243 V CA 0.304 62.579 62.300 -0.041 0.000 1.260 243 V CB -0.123 31.676 31.823 -0.039 0.000 1.287 243 V HN 0.223 nan 8.190 nan 0.000 0.572 244 L N 4.617 125.783 121.223 -0.095 0.000 2.385 244 L HA 0.308 4.648 4.340 -0.000 0.000 0.281 244 L C -2.426 174.270 176.870 -0.291 0.000 1.106 244 L CA -1.047 53.650 54.840 -0.238 0.000 0.856 244 L CB 0.688 42.643 42.059 -0.173 0.000 1.186 244 L HN 0.254 nan 8.230 nan 0.000 0.453 245 P HA 0.476 nan 4.420 nan 0.000 0.293 245 P C -1.222 175.733 177.300 -0.576 0.000 1.291 245 P CA -0.454 62.471 63.100 -0.292 0.000 0.867 245 P CB 1.307 32.906 31.700 -0.169 0.000 1.074 246 F N -0.082 119.888 119.950 0.033 0.000 2.578 246 F HA 0.464 4.991 4.527 -0.000 0.000 0.311 246 F C 0.496 176.322 175.800 0.043 0.000 1.094 246 F CA -0.525 57.505 58.000 0.051 0.000 0.923 246 F CB 2.598 41.642 39.000 0.073 0.000 1.230 246 F HN 0.187 nan 8.300 nan 0.000 0.450 247 E N 1.469 121.802 120.200 0.221 0.000 2.266 247 E HA 0.889 5.239 4.350 -0.000 0.000 0.268 247 E C -1.312 175.367 176.600 0.131 0.000 0.879 247 E CA -1.106 55.377 56.400 0.138 0.000 0.762 247 E CB 2.638 32.388 29.700 0.082 0.000 1.199 247 E HN 0.764 nan 8.360 nan 0.000 0.422 248 A N 2.855 125.736 122.820 0.101 0.000 2.550 248 A HA 0.424 4.744 4.320 -0.000 0.000 0.295 248 A C -2.928 174.698 177.584 0.070 0.000 1.001 248 A CA -1.154 50.936 52.037 0.088 0.000 0.660 248 A CB 0.952 20.015 19.000 0.105 0.000 1.308 248 A HN 0.358 nan 8.150 nan 0.000 0.426 249 P HA 0.416 nan 4.420 nan 0.000 0.274 249 P C -0.518 176.825 177.300 0.073 0.000 1.237 249 P CA -0.257 62.879 63.100 0.059 0.000 0.793 249 P CB 0.584 32.319 31.700 0.058 0.000 0.977 250 L N 2.473 123.737 121.223 0.069 0.000 2.313 250 L HA 0.319 4.659 4.340 -0.000 0.000 0.282 250 L C 0.321 177.319 176.870 0.212 0.000 1.092 250 L CA 0.768 55.663 54.840 0.091 0.000 0.831 250 L CB -0.197 41.853 42.059 -0.015 0.000 1.159 250 L HN 0.536 nan 8.230 nan 0.000 0.442 251 T N 2.056 116.742 114.554 0.219 0.000 2.924 251 T HA 0.559 4.908 4.350 -0.000 0.000 0.291 251 T C -2.106 172.692 174.700 0.164 0.000 1.045 251 T CA -1.805 60.398 62.100 0.173 0.000 1.015 251 T CB 1.489 70.390 68.868 0.054 0.000 1.103 251 T HN 0.322 nan 8.240 nan 0.000 0.496 252 P HA 0.045 nan 4.420 nan 0.000 0.216 252 P C 0.621 177.828 177.300 -0.154 0.000 1.150 252 P CA 1.192 64.193 63.100 -0.166 0.000 0.843 252 P CB 0.127 31.647 31.700 -0.300 0.000 0.787 253 T N -4.470 109.943 114.554 -0.235 0.000 2.648 253 T HA 0.364 4.714 4.350 -0.000 0.000 0.304 253 T C -0.117 174.283 174.700 -0.501 0.000 1.312 253 T CA -0.590 61.211 62.100 -0.499 0.000 1.023 253 T CB -0.243 68.433 68.868 -0.320 0.000 1.612 253 T HN -0.344 nan 8.240 nan 0.000 0.487 254 F N 0.993 120.783 119.950 -0.266 0.000 2.149 254 F HA 0.255 4.782 4.527 -0.000 0.000 0.294 254 F C 2.723 178.446 175.800 -0.127 0.000 1.095 254 F CA 1.049 58.908 58.000 -0.236 0.000 1.276 254 F CB -0.796 38.047 39.000 -0.262 0.000 1.023 254 F HN 0.596 nan 8.300 nan 0.000 0.480 255 A N -0.228 122.635 122.820 0.071 0.000 2.172 255 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 255 A C 1.670 179.257 177.584 0.005 0.000 1.154 255 A CA 1.369 53.424 52.037 0.030 0.000 0.701 255 A CB -0.761 18.248 19.000 0.014 0.000 0.789 255 A HN 0.248 nan 8.150 nan 0.000 0.465 256 D N 0.492 120.882 120.400 -0.015 0.000 2.265 256 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 256 D C 1.859 178.165 176.300 0.010 0.000 0.977 256 D CA 1.250 55.241 54.000 -0.015 0.000 0.871 256 D CB -0.221 40.559 40.800 -0.034 0.000 0.925 256 D HN 0.476 nan 8.370 nan 0.000 0.485 257 A N -0.009 122.826 122.820 0.025 0.000 2.239 257 A HA 0.367 4.687 4.320 -0.000 0.000 0.209 257 A C 1.582 179.187 177.584 0.035 0.000 1.171 257 A CA 1.245 53.306 52.037 0.041 0.000 0.768 257 A CB -0.419 18.616 19.000 0.060 0.000 0.790 257 A HN 0.312 nan 8.150 nan 0.000 0.478 258 G N 0.160 108.974 108.800 0.024 0.000 2.527 258 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.262 258 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.262 258 G C -0.126 174.785 174.900 0.019 0.000 1.153 258 G CA 0.036 45.148 45.100 0.019 0.000 0.954 258 G HN 0.822 nan 8.290 nan 0.000 0.552 259 E N 0.799 121.011 120.200 0.020 0.000 2.415 259 E HA 0.430 4.780 4.350 -0.000 0.000 0.262 259 E C 0.521 177.130 176.600 0.015 0.000 1.038 259 E CA -0.306 56.103 56.400 0.016 0.000 0.921 259 E CB 0.823 30.533 29.700 0.018 0.000 0.950 259 E HN 0.523 nan 8.360 nan 0.000 0.438 260 I N 2.390 122.964 120.570 0.006 0.000 2.906 260 I HA -0.139 4.030 4.170 -0.000 0.000 0.301 260 I C 1.496 177.615 176.117 0.004 0.000 1.221 260 I CA 1.765 63.063 61.300 -0.003 0.000 1.435 260 I CB -0.223 37.771 38.000 -0.010 0.000 1.345 260 I HN 0.979 nan 8.210 nan 0.000 0.558 261 G N 3.752 112.552 108.800 -0.000 0.000 2.232 261 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.226 261 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.226 261 G C 0.254 175.173 174.900 0.031 0.000 0.996 261 G CA -0.443 44.661 45.100 0.007 0.000 0.626 261 G HN 0.548 nan 8.290 nan 0.000 0.509 262 N N 0.799 119.523 118.700 0.041 0.000 2.399 262 N HA 0.471 5.211 4.740 -0.000 0.000 0.250 262 N C 0.583 176.140 175.510 0.077 0.000 1.272 262 N CA -0.328 52.761 53.050 0.065 0.000 0.928 262 N CB 0.429 38.951 38.487 0.058 0.000 1.158 262 N HN 0.152 nan 8.380 nan 0.000 0.463 263 I N 1.098 121.731 120.570 0.104 0.000 2.396 263 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 263 I C 0.458 176.641 176.117 0.111 0.000 1.056 263 I CA -0.591 60.776 61.300 0.112 0.000 1.365 263 I CB -0.408 37.690 38.000 0.163 0.000 1.407 263 I HN 0.385 nan 8.210 nan 0.000 0.509 264 A N 8.195 131.094 122.820 0.131 0.000 2.317 264 A HA 0.770 5.090 4.320 -0.000 0.000 0.327 264 A C -0.320 177.403 177.584 0.231 0.000 1.178 264 A CA -0.534 51.597 52.037 0.158 0.000 0.817 264 A CB 0.776 19.851 19.000 0.126 0.000 1.189 264 A HN 0.651 nan 8.150 nan 0.000 0.489 265 I N 3.036 123.721 120.570 0.193 0.000 2.378 265 I HA 0.539 4.709 4.170 -0.000 0.000 0.291 265 I C -0.419 175.811 176.117 0.188 0.000 0.992 265 I CA -0.433 60.960 61.300 0.155 0.000 1.154 265 I CB 1.120 39.161 38.000 0.068 0.000 1.315 265 I HN 0.859 nan 8.210 nan 0.000 0.448 266 Y N 4.432 124.714 120.300 -0.029 0.000 2.829 266 Y HA 0.732 5.282 4.550 -0.000 0.000 0.322 266 Y C -1.847 174.011 175.900 -0.069 0.000 1.357 266 Y CA -1.401 56.668 58.100 -0.050 0.000 1.081 266 Y CB 1.212 39.580 38.460 -0.153 0.000 1.339 266 Y HN 0.210 nan 8.280 nan 0.000 0.469 267 L N 3.377 124.595 121.223 -0.008 0.000 2.305 267 L HA 0.394 4.734 4.340 -0.000 0.000 0.284 267 L C -0.804 176.053 176.870 -0.022 0.000 1.013 267 L CA -0.895 53.859 54.840 -0.143 0.000 0.819 267 L CB 1.428 43.434 42.059 -0.089 0.000 1.227 267 L HN 0.852 nan 8.230 nan 0.000 0.417 268 N N 0.652 119.235 118.700 -0.195 0.000 2.347 268 N HA -0.015 4.725 4.740 -0.000 0.000 0.253 268 N C 0.843 176.298 175.510 -0.092 0.000 1.274 268 N CA -0.252 52.753 53.050 -0.075 0.000 0.941 268 N CB 0.515 38.753 38.487 -0.416 0.000 1.200 268 N HN 0.487 nan 8.380 nan 0.000 0.514 269 S N -1.369 114.320 115.700 -0.020 0.000 2.653 269 S HA -0.038 4.432 4.470 -0.000 0.000 0.233 269 S C 0.532 175.129 174.600 -0.005 0.000 0.970 269 S CA -0.001 58.210 58.200 0.018 0.000 0.947 269 S CB -0.488 62.772 63.200 0.101 0.000 0.771 269 S HN 0.621 nan 8.310 nan 0.000 0.538 270 R N -0.332 120.106 120.500 -0.104 0.000 2.509 270 R HA 0.392 4.732 4.340 -0.000 0.000 0.297 270 R C 1.436 177.711 176.300 -0.041 0.000 0.951 270 R CA 0.496 56.582 56.100 -0.023 0.000 1.103 270 R CB -0.603 29.682 30.300 -0.025 0.000 1.283 270 R HN 0.570 nan 8.270 nan 0.000 0.534 271 G N 0.712 109.387 108.800 -0.208 0.000 2.184 271 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.206 271 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.206 271 G C -0.518 173.912 174.900 -0.784 0.000 0.995 271 G CA -0.386 44.406 45.100 -0.512 0.000 0.651 271 G HN 0.260 nan 8.290 nan 0.000 0.511 272 Y N -0.450 119.578 120.300 -0.454 0.000 2.387 272 Y HA 0.657 5.207 4.550 -0.000 0.000 0.336 272 Y C 0.643 176.318 175.900 -0.375 0.000 1.067 272 Y CA -1.193 56.687 58.100 -0.367 0.000 1.114 272 Y CB 1.571 39.881 38.460 -0.251 0.000 1.208 272 Y HN 0.199 nan 8.280 nan 0.000 0.458 273 L N 2.747 123.885 121.223 -0.141 0.000 2.578 273 L HA 0.156 4.496 4.340 -0.000 0.000 0.279 273 L C -0.339 176.399 176.870 -0.220 0.000 1.227 273 L CA 1.094 55.814 54.840 -0.199 0.000 0.900 273 L CB -0.178 41.809 42.059 -0.120 0.000 1.144 273 L HN 0.661 nan 8.230 nan 0.000 0.496 274 S N 4.865 120.319 115.700 -0.410 0.000 2.651 274 S HA 0.728 5.198 4.470 -0.000 0.000 0.279 274 S C -1.135 173.238 174.600 -0.378 0.000 1.148 274 S CA -0.595 57.362 58.200 -0.405 0.000 0.837 274 S CB 1.707 64.522 63.200 -0.641 0.000 1.138 274 S HN 0.717 nan 8.310 nan 0.000 0.478 275 I N 0.428 120.945 120.570 -0.088 0.000 2.802 275 I HA 0.829 4.999 4.170 -0.000 0.000 0.298 275 I C -1.244 175.001 176.117 0.214 0.000 1.176 275 I CA -0.412 60.921 61.300 0.056 0.000 1.025 275 I CB 1.679 39.618 38.000 -0.101 0.000 1.243 275 I HN 0.897 nan 8.210 nan 0.000 0.424 276 A N 6.187 129.162 122.820 0.258 0.000 2.568 276 A HA 0.776 5.096 4.320 -0.000 0.000 0.291 276 A C -1.430 176.204 177.584 0.084 0.000 1.159 276 A CA -0.798 51.362 52.037 0.206 0.000 0.679 276 A CB 1.710 20.974 19.000 0.440 0.000 1.285 276 A HN 0.695 nan 8.150 nan 0.000 0.428 277 R N 0.263 120.773 120.500 0.016 0.000 2.668 277 R HA 0.396 4.736 4.340 -0.000 0.000 0.279 277 R C -0.740 175.553 176.300 -0.012 0.000 0.976 277 R CA -0.879 55.223 56.100 0.003 0.000 0.978 277 R CB 1.215 31.488 30.300 -0.045 0.000 1.133 277 R HN 0.736 nan 8.270 nan 0.000 0.484 278 N N 1.124 119.831 118.700 0.012 0.000 2.442 278 N HA 0.057 4.797 4.740 -0.000 0.000 0.265 278 N C -0.175 175.288 175.510 -0.078 0.000 1.138 278 N CA 0.666 53.710 53.050 -0.009 0.000 0.956 278 N CB 0.861 39.368 38.487 0.033 0.000 1.067 278 N HN 0.744 nan 8.380 nan 0.000 0.474 279 A N 1.890 124.611 122.820 -0.165 0.000 2.624 279 A HA 0.074 4.394 4.320 -0.000 0.000 0.302 279 A C 0.143 177.661 177.584 -0.110 0.000 1.504 279 A CA 1.416 53.355 52.037 -0.163 0.000 0.804 279 A CB -1.937 17.000 19.000 -0.105 0.000 1.020 279 A HN 1.216 nan 8.150 nan 0.000 0.444 280 A N -1.059 121.689 122.820 -0.120 0.000 2.604 280 A HA 0.771 5.090 4.320 -0.000 0.000 0.295 280 A C -0.022 177.499 177.584 -0.105 0.000 1.067 280 A CA 0.471 52.459 52.037 -0.083 0.000 0.683 280 A CB 0.548 19.511 19.000 -0.061 0.000 1.281 280 A HN 1.412 nan 8.150 nan 0.000 0.407 281 S N -0.211 115.435 115.700 -0.090 0.000 2.548 281 S HA 0.367 4.837 4.470 -0.000 0.000 0.277 281 S C 0.744 175.213 174.600 -0.219 0.000 1.315 281 S CA -0.246 57.857 58.200 -0.160 0.000 1.050 281 S CB 0.606 63.755 63.200 -0.087 0.000 0.918 281 S HN 1.139 nan 8.310 nan 0.000 0.497 282 L N 5.862 126.923 121.223 -0.270 0.000 2.388 282 L HA 0.472 4.812 4.340 -0.000 0.000 0.209 282 L C 2.097 178.810 176.870 -0.262 0.000 1.061 282 L CA 1.684 56.371 54.840 -0.255 0.000 0.834 282 L CB -1.016 40.925 42.059 -0.196 0.000 1.029 282 L HN 0.720 nan 8.230 nan 0.000 0.473 283 A N -0.998 121.603 122.820 -0.365 0.000 1.929 283 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 283 A C 1.960 179.447 177.584 -0.162 0.000 1.176 283 A CA 1.517 53.384 52.037 -0.283 0.000 0.628 283 A CB -0.788 17.973 19.000 -0.398 0.000 0.816 283 A HN 0.518 nan 8.150 nan 0.000 0.444 284 Y N 0.050 120.300 120.300 -0.083 0.000 2.243 284 Y HA 0.025 4.575 4.550 -0.000 0.000 0.293 284 Y C -0.218 175.622 175.900 -0.100 0.000 1.124 284 Y CA 0.684 58.705 58.100 -0.131 0.000 1.159 284 Y CB -2.059 36.328 38.460 -0.121 0.000 1.008 284 Y HN 0.297 nan 8.280 nan 0.000 0.527 285 P HA -0.141 nan 4.420 nan 0.000 0.218 285 P C 0.689 178.147 177.300 0.262 0.000 1.149 285 P CA 1.628 64.761 63.100 0.055 0.000 0.817 285 P CB -0.095 31.490 31.700 -0.191 0.000 0.785 286 Y N -2.493 117.924 120.300 0.194 0.000 2.485 286 Y HA 0.172 4.722 4.550 -0.000 0.000 0.260 286 Y C 0.633 176.697 175.900 0.273 0.000 1.173 286 Y CA -0.996 57.229 58.100 0.209 0.000 1.252 286 Y CB -1.593 36.979 38.460 0.187 0.000 1.123 286 Y HN 0.176 nan 8.280 nan 0.000 0.524 287 H N -0.143 119.061 119.070 0.224 0.000 2.626 287 H HA -0.173 4.383 4.556 -0.000 0.000 0.317 287 H C -0.006 175.414 175.328 0.153 0.000 1.140 287 H CA 0.355 56.508 56.048 0.175 0.000 1.134 287 H CB -1.340 28.504 29.762 0.137 0.000 1.486 287 H HN 0.238 nan 8.280 nan 0.000 0.417 288 L N 0.813 122.164 121.223 0.213 0.000 2.436 288 L HA 0.269 4.609 4.340 -0.000 0.000 0.265 288 L C 0.745 177.676 176.870 0.102 0.000 1.168 288 L CA 0.368 55.298 54.840 0.150 0.000 0.815 288 L CB 0.655 42.785 42.059 0.119 0.000 1.109 288 L HN 0.052 nan 8.230 nan 0.000 0.462 289 K N 1.630 122.079 120.400 0.082 0.000 2.498 289 K HA 0.289 4.609 4.320 -0.000 0.000 0.254 289 K C -0.903 175.718 176.600 0.036 0.000 0.933 289 K CA -0.892 55.434 56.287 0.064 0.000 0.806 289 K CB 1.956 34.503 32.500 0.078 0.000 1.301 289 K HN 0.484 nan 8.250 nan 0.000 0.432 290 E N 0.803 121.015 120.200 0.019 0.000 2.760 290 E HA 0.032 4.382 4.350 -0.000 0.000 0.268 290 E C 0.524 177.133 176.600 0.015 0.000 0.935 290 E CA 2.058 58.462 56.400 0.008 0.000 0.960 290 E CB 0.227 29.930 29.700 0.004 0.000 0.931 290 E HN 0.773 nan 8.360 nan 0.000 0.483 294 A N 1.782 124.628 122.820 0.044 0.000 2.569 294 A HA 0.787 5.107 4.320 -0.000 0.000 0.282 294 A C -0.328 177.282 177.584 0.043 0.000 1.165 294 A CA -0.660 51.407 52.037 0.051 0.000 0.747 294 A CB 0.961 19.989 19.000 0.047 0.000 1.215 294 A HN 1.032 nan 8.150 nan 0.000 0.431 295 R N 1.617 122.145 120.500 0.047 0.000 2.604 295 R HA 0.824 5.163 4.340 -0.000 0.000 0.287 295 R C -1.897 174.426 176.300 0.040 0.000 0.970 295 R CA -0.458 55.664 56.100 0.036 0.000 0.946 295 R CB 1.944 32.263 30.300 0.030 0.000 1.127 295 R HN 0.682 nan 8.270 nan 0.000 0.473 296 V N 4.200 124.130 119.914 0.027 0.000 2.668 296 V HA 0.373 4.493 4.120 -0.000 0.000 0.304 296 V C -1.251 174.850 176.094 0.013 0.000 1.071 296 V CA -0.369 61.945 62.300 0.023 0.000 0.894 296 V CB 1.804 33.635 31.823 0.013 0.000 1.008 296 V HN 1.062 nan 8.190 nan 0.000 0.425 297 E N 5.981 126.190 120.200 0.015 0.000 2.378 297 E HA 0.870 5.220 4.350 -0.000 0.000 0.265 297 E C -0.543 176.061 176.600 0.007 0.000 0.932 297 E CA -0.885 55.520 56.400 0.008 0.000 0.795 297 E CB 2.578 32.283 29.700 0.008 0.000 1.296 297 E HN 0.802 nan 8.360 nan 0.000 0.438 298 A N 0.000 122.821 122.820 0.001 0.000 2.254 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 298 A CA 0.000 52.038 52.037 0.001 0.000 0.836 298 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486