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 3pg9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIVVLKPGST EEDIRKVVKL AESYNLKCHI SKGQERTVIG IIGDDRYVVA DATA SEQUENCE DKFESLDCVE SVVRVLKPYK LVSREFHPED TVIDLGDVKI GNGYFTIIAG DATA SEQUENCE PCSVEGREML METAHFLSEL GVKVLRGGAY KPRTSPYSFQ GLGEKGLEYL DATA SEQUENCE REAADKYGMY VVTEALGEDD LPKVAEYADI IQIGARNAQN FRLLSKAGSY DATA SEQUENCE NKPVLLKRGF MNTIEEFLLS AEYIANSGNT KIILCERGIR TFEKATRNTL DATA SEQUENCE DISAVPIIRK ESHLPILVDP SHSGGRRDLV IPLSRAAIAV GAHGIIVEVH DATA SEQUENCE PEPEKALSDG KQSLDFELFK ELVQEMKKLA DALGVKVN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.189 176.300 -0.185 0.000 1.140 1 M CA 0.000 55.189 55.300 -0.185 0.000 0.988 1 M CB 0.000 32.459 32.600 -0.234 0.000 1.302 2 I N 2.559 123.032 120.570 -0.163 0.000 2.418 2 I HA 0.560 4.729 4.170 -0.002 0.000 0.287 2 I C -0.896 175.138 176.117 -0.138 0.000 1.008 2 I CA -0.799 60.425 61.300 -0.127 0.000 1.104 2 I CB 1.784 39.738 38.000 -0.076 0.000 1.264 2 I HN 0.529 nan 8.210 nan 0.000 0.438 3 V N 7.187 127.020 119.914 -0.135 0.000 2.334 3 V HA 0.355 4.474 4.120 -0.002 0.000 0.281 3 V C 0.163 176.234 176.094 -0.039 0.000 1.016 3 V CA -0.752 61.486 62.300 -0.103 0.000 0.832 3 V CB 1.912 33.657 31.823 -0.130 0.000 0.999 3 V HN 0.403 nan 8.190 nan 0.000 0.439 4 V N 6.755 126.657 119.914 -0.020 0.000 2.432 4 V HA 0.389 4.508 4.120 -0.002 0.000 0.275 4 V C 0.171 176.272 176.094 0.012 0.000 1.043 4 V CA -0.374 61.925 62.300 -0.003 0.000 0.925 4 V CB 1.280 33.102 31.823 -0.003 0.000 0.985 4 V HN 0.618 nan 8.190 nan 0.000 0.466 5 L N 4.534 125.766 121.223 0.016 0.000 2.357 5 L HA 0.475 4.813 4.340 -0.002 0.000 0.273 5 L C 0.611 177.492 176.870 0.020 0.000 1.080 5 L CA -0.760 54.095 54.840 0.024 0.000 0.803 5 L CB 0.830 42.905 42.059 0.027 0.000 1.174 5 L HN 0.546 nan 8.230 nan 0.000 0.443 6 K N 2.683 123.096 120.400 0.021 0.000 2.469 6 K HA 0.089 4.408 4.320 -0.002 0.000 0.274 6 K C -2.191 174.418 176.600 0.015 0.000 0.983 6 K CA -1.271 55.026 56.287 0.018 0.000 0.974 6 K CB -0.015 32.496 32.500 0.018 0.000 0.913 6 K HN 0.334 nan 8.250 nan 0.000 0.493 7 P HA -0.071 nan 4.420 nan 0.000 0.268 7 P C 0.483 177.790 177.300 0.011 0.000 1.205 7 P CA 0.487 63.593 63.100 0.011 0.000 0.771 7 P CB 0.607 32.313 31.700 0.009 0.000 0.858 8 G N 1.495 110.302 108.800 0.011 0.000 2.157 8 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.248 8 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.248 8 G C 0.325 175.232 174.900 0.013 0.000 0.979 8 G CA -0.001 45.105 45.100 0.011 0.000 0.650 8 G HN 0.612 nan 8.290 nan 0.000 0.529 9 S N 1.028 116.736 115.700 0.015 0.000 2.562 9 S HA 0.528 4.997 4.470 -0.002 0.000 0.281 9 S C 1.037 175.647 174.600 0.017 0.000 1.333 9 S CA 0.560 58.770 58.200 0.018 0.000 1.052 9 S CB 1.092 64.305 63.200 0.022 0.000 0.884 9 S HN 1.150 nan 8.310 nan 0.000 0.506 10 T N 0.276 114.841 114.554 0.017 0.000 2.884 10 T HA 0.378 4.727 4.350 -0.002 0.000 0.277 10 T C 0.959 175.670 174.700 0.018 0.000 0.976 10 T CA -0.736 61.374 62.100 0.016 0.000 0.956 10 T CB 0.536 69.413 68.868 0.014 0.000 1.113 10 T HN 0.433 nan 8.240 nan 0.000 0.554 11 E N -0.005 120.205 120.200 0.017 0.000 2.204 11 E HA -0.100 4.249 4.350 -0.002 0.000 0.194 11 E C 1.886 178.497 176.600 0.020 0.000 0.989 11 E CA 1.006 57.417 56.400 0.018 0.000 0.824 11 E CB -0.130 29.579 29.700 0.015 0.000 0.756 11 E HN 0.881 nan 8.360 nan 0.000 0.477 12 E N 0.707 120.917 120.200 0.017 0.000 2.106 12 E HA -0.160 4.189 4.350 -0.002 0.000 0.192 12 E C 1.356 177.969 176.600 0.021 0.000 0.984 12 E CA 1.057 57.468 56.400 0.017 0.000 0.806 12 E CB 0.210 29.918 29.700 0.013 0.000 0.750 12 E HN 0.074 nan 8.360 nan 0.000 0.458 13 D N 0.462 120.876 120.400 0.023 0.000 2.144 13 D HA -0.158 4.481 4.640 -0.002 0.000 0.199 13 D C 1.976 178.300 176.300 0.040 0.000 0.984 13 D CA 0.901 54.919 54.000 0.030 0.000 0.834 13 D CB -0.147 40.670 40.800 0.029 0.000 0.955 13 D HN 0.327 nan 8.370 nan 0.000 0.465 14 I N 0.697 121.289 120.570 0.038 0.000 2.264 14 I HA -0.242 3.926 4.170 -0.002 0.000 0.248 14 I C 2.417 178.564 176.117 0.050 0.000 1.111 14 I CA 1.043 62.370 61.300 0.045 0.000 1.382 14 I CB -0.095 37.927 38.000 0.037 0.000 1.060 14 I HN -0.078 nan 8.210 nan 0.000 0.418 15 R N 0.601 121.124 120.500 0.039 0.000 2.148 15 R HA -0.090 4.249 4.340 -0.002 0.000 0.223 15 R C 2.224 178.547 176.300 0.038 0.000 1.088 15 R CA 0.783 56.905 56.100 0.037 0.000 0.985 15 R CB -0.122 30.193 30.300 0.025 0.000 0.880 15 R HN 0.360 nan 8.270 nan 0.000 0.451 16 K N 0.313 120.735 120.400 0.036 0.000 2.032 16 K HA -0.124 4.195 4.320 -0.002 0.000 0.209 16 K C 2.067 178.699 176.600 0.054 0.000 1.048 16 K CA 1.566 57.871 56.287 0.030 0.000 0.927 16 K CB -0.170 32.346 32.500 0.026 0.000 0.712 16 K HN -0.018 nan 8.250 nan 0.000 0.441 17 V N 1.108 121.081 119.914 0.098 0.000 2.295 17 V HA -0.234 3.884 4.120 -0.002 0.000 0.246 17 V C 2.329 178.543 176.094 0.200 0.000 1.049 17 V CA 1.594 64.010 62.300 0.192 0.000 1.024 17 V CB -0.441 31.500 31.823 0.196 0.000 0.648 17 V HN 0.091 nan 8.190 nan 0.000 0.447 18 V N 0.384 120.373 119.914 0.126 0.000 2.287 18 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 18 V C 2.961 179.111 176.094 0.093 0.000 1.053 18 V CA 2.735 65.098 62.300 0.105 0.000 1.027 18 V CB -1.316 30.548 31.823 0.069 0.000 0.646 18 V HN 0.682 nan 8.190 nan 0.000 0.447 19 K N -0.208 120.228 120.400 0.060 0.000 2.097 19 K HA -0.162 4.157 4.320 -0.002 0.000 0.206 19 K C 2.066 178.678 176.600 0.020 0.000 1.049 19 K CA 1.913 58.217 56.287 0.028 0.000 0.933 19 K CB -0.901 31.602 32.500 0.005 0.000 0.717 19 K HN 0.357 nan 8.250 nan 0.000 0.442 20 L N 0.536 121.774 121.223 0.025 0.000 2.017 20 L HA 0.066 4.405 4.340 -0.002 0.000 0.208 20 L C 2.786 179.743 176.870 0.145 0.000 1.073 20 L CA 2.290 57.113 54.840 -0.029 0.000 0.745 20 L CB -0.909 41.030 42.059 -0.199 0.000 0.894 20 L HN 0.411 nan 8.230 nan 0.000 0.432 21 A N -0.949 122.054 122.820 0.304 0.000 1.908 21 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 21 A C 2.170 179.905 177.584 0.251 0.000 1.181 21 A CA 1.867 54.145 52.037 0.401 0.000 0.627 21 A CB -0.634 18.546 19.000 0.300 0.000 0.818 21 A HN 0.617 nan 8.150 nan 0.000 0.445 22 E N 0.183 120.464 120.200 0.135 0.000 2.204 22 E HA -0.124 4.225 4.350 -0.002 0.000 0.194 22 E C 2.195 178.814 176.600 0.031 0.000 0.989 22 E CA 1.123 57.568 56.400 0.074 0.000 0.824 22 E CB -0.156 29.570 29.700 0.042 0.000 0.756 22 E HN 0.809 nan 8.360 nan 0.000 0.477 23 S N -0.066 115.617 115.700 -0.028 0.000 2.474 23 S HA -0.141 4.328 4.470 -0.002 0.000 0.235 23 S C 1.305 175.765 174.600 -0.234 0.000 0.997 23 S CA 0.672 58.773 58.200 -0.164 0.000 0.949 23 S CB -0.244 62.789 63.200 -0.279 0.000 0.766 23 S HN 0.277 nan 8.310 nan 0.000 0.517 24 Y N 1.484 121.796 120.300 0.021 0.000 2.485 24 Y HA 0.378 4.926 4.550 -0.002 0.000 0.260 24 Y C 0.653 176.571 175.900 0.031 0.000 1.173 24 Y CA -0.865 57.255 58.100 0.033 0.000 1.252 24 Y CB -0.677 37.822 38.460 0.065 0.000 1.123 24 Y HN 0.229 nan 8.280 nan 0.000 0.524 25 N N -0.190 118.587 118.700 0.128 0.000 2.776 25 N HA -0.200 4.539 4.740 -0.002 0.000 0.250 25 N C -1.125 174.434 175.510 0.082 0.000 1.112 25 N CA 0.461 53.560 53.050 0.083 0.000 0.733 25 N CB -1.412 37.114 38.487 0.065 0.000 1.097 25 N HN 0.221 nan 8.380 nan 0.000 0.558 26 L N -0.063 121.227 121.223 0.111 0.000 2.360 26 L HA 0.450 4.789 4.340 -0.002 0.000 0.271 26 L C 0.820 177.711 176.870 0.036 0.000 1.057 26 L CA -0.599 54.279 54.840 0.065 0.000 0.803 26 L CB 1.249 43.359 42.059 0.085 0.000 1.207 26 L HN -0.010 nan 8.230 nan 0.000 0.445 27 K N 0.358 120.743 120.400 -0.024 0.000 2.168 27 K HA 0.624 4.942 4.320 -0.002 0.000 0.239 27 K C -1.280 175.258 176.600 -0.102 0.000 0.999 27 K CA -0.663 55.595 56.287 -0.049 0.000 0.900 27 K CB 1.909 34.367 32.500 -0.071 0.000 1.111 27 K HN 0.520 nan 8.250 nan 0.000 0.452 28 C N 0.581 119.838 119.300 -0.073 0.000 2.507 28 C HA 0.374 4.833 4.460 -0.002 0.000 0.319 28 C C -0.594 174.405 174.990 0.014 0.000 1.208 28 C CA -0.732 58.251 59.018 -0.058 0.000 1.619 28 C CB 0.316 28.070 27.740 0.023 0.000 2.230 28 C HN 0.760 nan 8.230 nan 0.000 0.492 29 H N 2.016 121.083 119.070 -0.004 0.000 2.718 29 H HA 0.418 4.974 4.556 0.000 0.000 0.295 29 H C -0.459 174.866 175.328 -0.006 0.000 1.051 29 H CA -0.431 55.614 56.048 -0.005 0.000 1.260 29 H CB 0.760 30.515 29.762 -0.011 0.000 1.403 29 H HN 0.529 nan 8.280 nan 0.000 0.488 30 I N 2.568 123.209 120.570 0.120 0.000 2.396 30 I HA 0.027 4.196 4.170 -0.002 0.000 0.289 30 I C 0.384 176.525 176.117 0.041 0.000 1.056 30 I CA 0.154 61.492 61.300 0.063 0.000 1.365 30 I CB 0.967 38.996 38.000 0.049 0.000 1.407 30 I HN 0.409 nan 8.210 nan 0.000 0.509 31 S N 7.025 122.744 115.700 0.031 0.000 2.520 31 S HA 0.222 4.690 4.470 -0.002 0.000 0.324 31 S C -0.254 174.354 174.600 0.012 0.000 1.069 31 S CA -0.780 57.430 58.200 0.016 0.000 1.121 31 S CB 0.363 63.571 63.200 0.014 0.000 0.971 31 S HN 0.431 nan 8.310 nan 0.000 0.463 32 K N 4.387 124.792 120.400 0.009 0.000 2.250 32 K HA 0.348 4.666 4.320 -0.002 0.000 0.280 32 K C 0.545 177.148 176.600 0.005 0.000 1.098 32 K CA -0.172 56.120 56.287 0.008 0.000 0.916 32 K CB 0.406 32.911 32.500 0.008 0.000 1.209 32 K HN 0.807 nan 8.250 nan 0.000 0.461 33 G N 1.708 110.511 108.800 0.005 0.000 2.532 33 G HA2 0.005 3.964 3.960 -0.002 0.000 0.291 33 G HA3 0.005 3.964 3.960 -0.002 0.000 0.291 33 G C 0.525 175.428 174.900 0.003 0.000 1.349 33 G CA -0.231 44.871 45.100 0.003 0.000 1.038 33 G HN 0.699 nan 8.290 nan 0.000 0.518 34 Q N -1.353 118.449 119.800 0.003 0.000 2.172 34 Q HA -0.004 4.335 4.340 -0.002 0.000 0.200 34 Q C 1.588 177.591 176.000 0.004 0.000 0.964 34 Q CA 1.602 57.406 55.803 0.003 0.000 0.855 34 Q CB 0.060 28.799 28.738 0.002 0.000 0.918 34 Q HN 0.736 nan 8.270 nan 0.000 0.444 35 E N -1.297 118.906 120.200 0.004 0.000 2.536 35 E HA 0.180 4.529 4.350 -0.002 0.000 0.220 35 E C -0.284 176.320 176.600 0.006 0.000 0.876 35 E CA -0.149 56.254 56.400 0.005 0.000 1.190 35 E CB 1.143 30.845 29.700 0.004 0.000 1.191 35 E HN -0.038 nan 8.360 nan 0.000 0.557 36 R N 0.881 121.385 120.500 0.006 0.000 2.673 36 R HA 0.422 4.760 4.340 -0.002 0.000 0.281 36 R C -0.825 175.479 176.300 0.008 0.000 0.991 36 R CA -0.431 55.673 56.100 0.007 0.000 0.896 36 R CB 1.894 32.197 30.300 0.006 0.000 1.201 36 R HN -0.132 nan 8.270 nan 0.000 0.457 37 T N 1.666 116.226 114.554 0.010 0.000 2.767 37 T HA 0.456 4.805 4.350 -0.002 0.000 0.288 37 T C -0.201 174.506 174.700 0.011 0.000 0.963 37 T CA -0.354 61.753 62.100 0.012 0.000 1.019 37 T CB 1.180 70.057 68.868 0.016 0.000 0.923 37 T HN 0.117 nan 8.240 nan 0.000 0.468 38 V N 5.069 124.988 119.914 0.009 0.000 2.604 38 V HA 0.548 4.667 4.120 -0.002 0.000 0.305 38 V C -0.351 175.747 176.094 0.006 0.000 1.043 38 V CA -0.870 61.432 62.300 0.003 0.000 0.888 38 V CB 1.872 33.694 31.823 -0.002 0.000 0.995 38 V HN 0.781 nan 8.190 nan 0.000 0.429 39 I N 3.320 123.886 120.570 -0.006 0.000 2.389 39 I HA 0.539 4.708 4.170 -0.002 0.000 0.288 39 I C 0.741 176.834 176.117 -0.041 0.000 0.999 39 I CA -0.406 60.891 61.300 -0.005 0.000 1.129 39 I CB 1.840 39.841 38.000 0.002 0.000 1.288 39 I HN 0.731 nan 8.210 nan 0.000 0.444 40 G N 7.334 116.124 108.800 -0.016 0.000 2.333 40 G HA2 0.465 4.423 3.960 -0.002 0.000 0.290 40 G HA3 0.465 4.423 3.960 -0.002 0.000 0.290 40 G C -0.187 174.640 174.900 -0.122 0.000 1.150 40 G CA -0.405 44.661 45.100 -0.055 0.000 0.895 40 G HN 0.384 nan 8.290 nan 0.000 0.444 41 I N 4.318 124.788 120.570 -0.167 0.000 2.322 41 I HA 0.160 4.329 4.170 -0.002 0.000 0.292 41 I C -0.001 176.012 176.117 -0.173 0.000 1.060 41 I CA -0.888 60.306 61.300 -0.178 0.000 1.309 41 I CB 0.795 38.646 38.000 -0.248 0.000 1.415 41 I HN 0.181 nan 8.210 nan 0.000 0.492 42 I N 5.323 125.772 120.570 -0.201 0.000 2.331 42 I HA 0.716 4.884 4.170 -0.002 0.000 0.292 42 I C 0.774 176.817 176.117 -0.124 0.000 0.998 42 I CA 0.067 61.239 61.300 -0.214 0.000 1.267 42 I CB 0.627 38.393 38.000 -0.390 0.000 1.386 42 I HN 0.778 nan 8.210 nan 0.000 0.476 43 G N 5.569 114.311 108.800 -0.095 0.000 2.354 43 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.582 43 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.582 43 G C -1.095 173.762 174.900 -0.072 0.000 1.316 43 G CA -0.921 44.141 45.100 -0.064 0.000 0.995 43 G HN 0.566 nan 8.290 nan 0.000 0.573 44 D N 0.924 121.284 120.400 -0.067 0.000 2.416 44 D HA 0.284 4.922 4.640 -0.002 0.000 0.240 44 D C 1.113 177.349 176.300 -0.106 0.000 1.250 44 D CA 0.220 54.161 54.000 -0.099 0.000 0.967 44 D CB 0.277 41.013 40.800 -0.106 0.000 1.059 44 D HN 0.450 nan 8.370 nan 0.000 0.512 45 D N 2.465 122.794 120.400 -0.119 0.000 2.342 45 D HA -0.004 4.635 4.640 -0.002 0.000 0.221 45 D C 1.283 177.506 176.300 -0.129 0.000 1.101 45 D CA -0.284 53.646 54.000 -0.117 0.000 0.837 45 D CB 0.028 40.752 40.800 -0.127 0.000 0.938 45 D HN 0.298 nan 8.370 nan 0.000 0.508 46 R N -0.271 120.122 120.500 -0.179 0.000 2.096 46 R HA -0.166 4.173 4.340 -0.002 0.000 0.240 46 R C 1.068 177.327 176.300 -0.068 0.000 1.139 46 R CA 1.306 57.288 56.100 -0.197 0.000 0.952 46 R CB -0.367 29.722 30.300 -0.353 0.000 0.854 46 R HN 0.209 nan 8.270 nan 0.000 0.436 47 Y N 0.068 120.324 120.300 -0.074 0.000 2.529 47 Y HA 0.078 4.627 4.550 -0.001 0.000 0.290 47 Y C 0.479 176.327 175.900 -0.086 0.000 1.177 47 Y CA -0.604 57.461 58.100 -0.060 0.000 1.305 47 Y CB -0.020 38.419 38.460 -0.035 0.000 1.047 47 Y HN -0.220 nan 8.280 nan 0.000 0.522 48 V N 0.923 120.832 119.914 -0.008 0.000 2.498 48 V HA 0.123 4.242 4.120 -0.002 0.000 0.279 48 V C 0.176 176.214 176.094 -0.092 0.000 1.048 48 V CA -1.068 61.117 62.300 -0.192 0.000 0.967 48 V CB 1.675 33.267 31.823 -0.386 0.000 0.988 48 V HN -0.138 nan 8.190 nan 0.000 0.473 49 V N 5.709 125.580 119.914 -0.073 0.000 2.498 49 V HA 0.520 4.639 4.120 -0.002 0.000 0.279 49 V C 1.294 177.423 176.094 0.060 0.000 1.048 49 V CA 0.502 62.804 62.300 0.003 0.000 0.967 49 V CB 1.228 33.061 31.823 0.016 0.000 0.988 49 V HN 1.048 nan 8.190 nan 0.000 0.473 50 A N 3.523 126.390 122.820 0.079 0.000 2.015 50 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 50 A C 1.990 179.674 177.584 0.167 0.000 1.163 50 A CA 1.727 53.854 52.037 0.150 0.000 0.646 50 A CB -0.848 18.194 19.000 0.071 0.000 0.806 50 A HN 1.289 nan 8.150 nan 0.000 0.448 51 D N -1.003 119.451 120.400 0.090 0.000 2.190 51 D HA -0.204 4.435 4.640 -0.002 0.000 0.200 51 D C 2.036 178.367 176.300 0.052 0.000 0.992 51 D CA 2.181 56.220 54.000 0.064 0.000 0.854 51 D CB -1.072 39.750 40.800 0.037 0.000 0.936 51 D HN 0.763 nan 8.370 nan 0.000 0.462 52 K N -0.056 120.363 120.400 0.032 0.000 2.063 52 K HA -0.001 4.318 4.320 -0.002 0.000 0.208 52 K C 2.053 178.558 176.600 -0.159 0.000 1.048 52 K CA 1.647 57.883 56.287 -0.085 0.000 0.928 52 K CB -1.386 31.028 32.500 -0.144 0.000 0.713 52 K HN 0.611 nan 8.250 nan 0.000 0.442 53 F N 1.099 121.067 119.950 0.030 0.000 2.270 53 F HA 0.100 4.626 4.527 -0.001 0.000 0.295 53 F C 2.406 178.215 175.800 0.016 0.000 1.087 53 F CA 1.062 59.075 58.000 0.023 0.000 1.365 53 F CB 0.148 39.153 39.000 0.008 0.000 1.056 53 F HN 0.264 nan 8.300 nan 0.000 0.506 54 E N -0.638 119.679 120.200 0.194 0.000 2.338 54 E HA -0.152 4.197 4.350 -0.002 0.000 0.197 54 E C 2.117 178.759 176.600 0.070 0.000 1.007 54 E CA 0.948 57.415 56.400 0.111 0.000 0.849 54 E CB -0.184 29.566 29.700 0.084 0.000 0.774 54 E HN 0.165 nan 8.360 nan 0.000 0.506 55 S N 0.200 115.932 115.700 0.054 0.000 2.461 55 S HA -0.028 4.441 4.470 -0.002 0.000 0.228 55 S C 0.655 175.269 174.600 0.024 0.000 1.005 55 S CA -0.061 58.155 58.200 0.027 0.000 0.942 55 S CB 0.080 63.285 63.200 0.007 0.000 0.776 55 S HN -0.002 nan 8.310 nan 0.000 0.514 56 L N 2.802 124.046 121.223 0.034 0.000 2.462 56 L HA 0.213 4.552 4.340 -0.002 0.000 0.272 56 L C 1.488 178.380 176.870 0.037 0.000 1.166 56 L CA 1.087 55.947 54.840 0.033 0.000 0.880 56 L CB -0.284 41.806 42.059 0.053 0.000 1.142 56 L HN 0.358 nan 8.230 nan 0.000 0.473 57 D N 2.096 122.511 120.400 0.026 0.000 2.218 57 D HA -0.189 4.449 4.640 -0.002 0.000 0.204 57 D C 1.829 178.145 176.300 0.028 0.000 0.976 57 D CA 1.679 55.694 54.000 0.024 0.000 0.853 57 D CB -0.431 40.380 40.800 0.017 0.000 0.939 57 D HN 0.894 nan 8.370 nan 0.000 0.481 58 C N -0.984 118.336 119.300 0.032 0.000 2.522 58 C HA 0.472 4.931 4.460 -0.002 0.000 0.271 58 C C 1.096 176.111 174.990 0.040 0.000 1.425 58 C CA -0.581 58.457 59.018 0.034 0.000 1.751 58 C CB -1.187 26.574 27.740 0.035 0.000 1.775 58 C HN 0.267 nan 8.230 nan 0.000 0.557 59 V N 2.154 122.099 119.914 0.050 0.000 2.432 59 V HA 0.177 4.296 4.120 -0.002 0.000 0.275 59 V C 1.253 177.372 176.094 0.042 0.000 1.043 59 V CA 0.395 62.729 62.300 0.057 0.000 0.925 59 V CB 1.132 33.008 31.823 0.090 0.000 0.985 59 V HN 0.534 nan 8.190 nan 0.000 0.466 60 E N 3.644 123.863 120.200 0.032 0.000 2.060 60 E HA 0.014 4.362 4.350 -0.002 0.000 0.189 60 E C 0.709 177.323 176.600 0.022 0.000 0.974 60 E CA 0.983 57.397 56.400 0.024 0.000 0.808 60 E CB 0.464 30.174 29.700 0.017 0.000 0.768 60 E HN 0.832 nan 8.360 nan 0.000 0.453 61 S N -1.238 114.474 115.700 0.019 0.000 2.587 61 S HA 0.508 4.977 4.470 -0.002 0.000 0.269 61 S C -1.197 173.404 174.600 0.001 0.000 1.154 61 S CA -1.045 57.163 58.200 0.014 0.000 0.824 61 S CB 2.101 65.305 63.200 0.007 0.000 1.118 61 S HN -0.046 nan 8.310 nan 0.000 0.462 62 V N 1.422 121.333 119.914 -0.005 0.000 2.531 62 V HA 0.654 4.773 4.120 -0.002 0.000 0.301 62 V C -0.871 175.197 176.094 -0.043 0.000 1.034 62 V CA -0.602 61.675 62.300 -0.039 0.000 0.865 62 V CB 1.642 33.448 31.823 -0.028 0.000 0.995 62 V HN 0.862 nan 8.190 nan 0.000 0.424 63 V N 5.263 125.139 119.914 -0.064 0.000 2.448 63 V HA 0.563 4.682 4.120 -0.002 0.000 0.295 63 V C -0.013 176.037 176.094 -0.074 0.000 1.025 63 V CA -0.960 61.308 62.300 -0.052 0.000 0.859 63 V CB 1.887 33.685 31.823 -0.041 0.000 0.988 63 V HN 0.744 nan 8.190 nan 0.000 0.431 64 R N 3.114 123.577 120.500 -0.061 0.000 2.438 64 R HA 0.406 4.745 4.340 -0.002 0.000 0.287 64 R C 0.498 176.756 176.300 -0.072 0.000 1.077 64 R CA -0.257 55.798 56.100 -0.075 0.000 1.034 64 R CB 1.320 31.584 30.300 -0.061 0.000 0.993 64 R HN 0.529 nan 8.270 nan 0.000 0.459 65 V N 2.744 122.606 119.914 -0.087 0.000 2.721 65 V HA 0.121 4.240 4.120 -0.002 0.000 0.236 65 V C 1.105 177.145 176.094 -0.090 0.000 1.116 65 V CA 0.506 62.761 62.300 -0.077 0.000 1.148 65 V CB 0.021 31.799 31.823 -0.074 0.000 0.886 65 V HN 0.489 nan 8.190 nan 0.000 0.490 66 L N 1.878 123.033 121.223 -0.112 0.000 2.397 66 L HA 0.250 4.589 4.340 -0.002 0.000 0.271 66 L C 0.278 177.032 176.870 -0.194 0.000 1.148 66 L CA -0.411 54.343 54.840 -0.144 0.000 0.825 66 L CB 0.220 42.189 42.059 -0.150 0.000 1.117 66 L HN 0.148 nan 8.230 nan 0.000 0.456 67 K N 3.784 124.015 120.400 -0.281 0.000 2.489 67 K HA 0.052 4.371 4.320 -0.002 0.000 0.278 67 K C -1.527 174.787 176.600 -0.477 0.000 1.000 67 K CA -1.376 54.615 56.287 -0.494 0.000 1.012 67 K CB 0.364 32.318 32.500 -0.910 0.000 0.903 67 K HN 0.356 nan 8.250 nan 0.000 0.485 68 P HA -0.090 nan 4.420 nan 0.000 0.237 68 P C -0.320 176.922 177.300 -0.097 0.000 1.178 68 P CA 0.890 63.897 63.100 -0.155 0.000 0.766 68 P CB -0.020 31.679 31.700 -0.002 0.000 0.876 69 Y N -2.119 118.154 120.300 -0.044 0.000 2.496 69 Y HA 0.663 5.212 4.550 -0.002 0.000 0.331 69 Y C 1.322 177.172 175.900 -0.082 0.000 1.140 69 Y CA -1.123 56.946 58.100 -0.051 0.000 1.166 69 Y CB 1.305 39.744 38.460 -0.034 0.000 1.249 69 Y HN -0.375 nan 8.280 nan 0.000 0.479 70 K N 0.791 121.229 120.400 0.062 0.000 2.735 70 K HA 0.251 4.570 4.320 -0.002 0.000 0.197 70 K C 1.290 177.899 176.600 0.015 0.000 1.468 70 K CA 0.196 56.446 56.287 -0.061 0.000 1.109 70 K CB 0.127 32.451 32.500 -0.295 0.000 1.732 70 K HN 0.878 nan 8.250 nan 0.000 0.541 71 L N 2.279 123.502 121.223 -0.000 0.000 2.127 71 L HA -0.112 4.226 4.340 -0.002 0.000 0.211 71 L C 2.157 179.201 176.870 0.290 0.000 1.089 71 L CA 1.411 56.330 54.840 0.133 0.000 0.757 71 L CB -0.224 41.888 42.059 0.088 0.000 0.899 71 L HN 0.189 nan 8.230 nan 0.000 0.434 72 V N -4.310 115.688 119.914 0.139 0.000 3.647 72 V HA 0.141 4.260 4.120 -0.002 0.000 0.279 72 V C 1.157 177.212 176.094 -0.064 0.000 1.314 72 V CA -0.055 62.186 62.300 -0.097 0.000 1.125 72 V CB -0.488 31.182 31.823 -0.255 0.000 0.907 72 V HN 0.350 nan 8.190 nan 0.000 0.434 73 S N 0.389 116.237 115.700 0.247 0.000 2.565 73 S HA 0.342 4.811 4.470 -0.002 0.000 0.276 73 S C 0.960 175.787 174.600 0.380 0.000 1.326 73 S CA -0.167 58.218 58.200 0.308 0.000 1.045 73 S CB 1.473 64.879 63.200 0.343 0.000 0.918 73 S HN 0.530 nan 8.310 nan 0.000 0.505 74 R N 1.208 121.882 120.500 0.289 0.000 2.148 74 R HA -0.104 4.235 4.340 -0.002 0.000 0.227 74 R C 2.128 178.563 176.300 0.225 0.000 1.103 74 R CA 1.488 57.763 56.100 0.291 0.000 0.983 74 R CB -0.281 30.137 30.300 0.198 0.000 0.874 74 R HN 0.959 nan 8.270 nan 0.000 0.451 75 E N -0.534 119.789 120.200 0.206 0.000 2.085 75 E HA -0.243 4.106 4.350 -0.002 0.000 0.194 75 E C 1.347 178.061 176.600 0.189 0.000 0.994 75 E CA 1.389 57.885 56.400 0.160 0.000 0.801 75 E CB -0.124 29.657 29.700 0.134 0.000 0.743 75 E HN 0.423 nan 8.360 nan 0.000 0.453 76 F N -0.370 119.645 119.950 0.109 0.000 2.619 76 F HA 0.089 4.615 4.527 -0.002 0.000 0.293 76 F C 0.837 176.699 175.800 0.104 0.000 1.119 76 F CA 0.505 58.559 58.000 0.089 0.000 1.445 76 F CB 0.677 39.733 39.000 0.094 0.000 1.119 76 F HN -0.000 nan 8.300 nan 0.000 0.573 77 H N 2.213 121.297 119.070 0.022 0.000 2.448 77 H HA 0.302 4.857 4.556 -0.002 0.000 0.237 77 H C -2.158 173.114 175.328 -0.094 0.000 1.391 77 H CA -2.308 53.635 56.048 -0.176 0.000 1.477 77 H CB 0.902 30.476 29.762 -0.313 0.000 1.520 77 H HN 0.007 nan 8.280 nan 0.000 0.502 78 P HA -0.136 nan 4.420 nan 0.000 0.215 78 P C 0.343 177.683 177.300 0.066 0.000 1.153 78 P CA 0.882 63.995 63.100 0.023 0.000 0.853 78 P CB 0.634 32.302 31.700 -0.053 0.000 0.788 79 E N 1.318 121.501 120.200 -0.029 0.000 2.373 79 E HA 0.046 4.395 4.350 -0.002 0.000 0.267 79 E C 0.037 176.758 176.600 0.201 0.000 1.032 79 E CA 0.071 56.495 56.400 0.041 0.000 0.889 79 E CB 0.027 29.691 29.700 -0.061 0.000 0.984 79 E HN 0.163 nan 8.360 nan 0.000 0.425 80 D N 1.460 121.947 120.400 0.145 0.000 2.449 80 D HA 0.007 4.646 4.640 -0.002 0.000 0.236 80 D C -0.235 176.137 176.300 0.119 0.000 1.149 80 D CA 0.623 54.708 54.000 0.141 0.000 0.878 80 D CB 0.445 41.300 40.800 0.092 0.000 1.198 80 D HN 0.096 nan 8.370 nan 0.000 0.446 81 T N 1.455 116.066 114.554 0.096 0.000 2.743 81 T HA 0.350 4.699 4.350 -0.002 0.000 0.293 81 T C -0.050 174.638 174.700 -0.020 0.000 0.945 81 T CA -0.533 61.591 62.100 0.040 0.000 1.030 81 T CB 0.710 69.628 68.868 0.083 0.000 0.912 81 T HN -0.020 nan 8.240 nan 0.000 0.483 82 V N 5.788 125.694 119.914 -0.013 0.000 2.384 82 V HA 0.385 4.504 4.120 -0.002 0.000 0.287 82 V C -0.001 176.058 176.094 -0.058 0.000 1.020 82 V CA -1.009 61.269 62.300 -0.036 0.000 0.850 82 V CB 1.445 33.274 31.823 0.011 0.000 0.987 82 V HN 0.730 nan 8.190 nan 0.000 0.436 83 I N 3.668 124.183 120.570 -0.092 0.000 2.337 83 I HA 0.262 4.431 4.170 -0.002 0.000 0.291 83 I C 0.070 176.102 176.117 -0.141 0.000 1.046 83 I CA 0.053 61.291 61.300 -0.104 0.000 1.324 83 I CB 0.892 38.824 38.000 -0.112 0.000 1.409 83 I HN 0.595 nan 8.210 nan 0.000 0.494 84 D N 7.057 127.382 120.400 -0.125 0.000 2.443 84 D HA 0.255 4.894 4.640 -0.002 0.000 0.221 84 D C 0.898 177.086 176.300 -0.186 0.000 1.097 84 D CA -0.275 53.637 54.000 -0.147 0.000 0.865 84 D CB 0.931 41.675 40.800 -0.093 0.000 1.034 84 D HN 0.413 nan 8.370 nan 0.000 0.511 85 L N 2.583 123.624 121.223 -0.302 0.000 2.395 85 L HA 0.222 4.560 4.340 -0.002 0.000 0.218 85 L C 1.720 178.375 176.870 -0.357 0.000 1.130 85 L CA 0.675 55.216 54.840 -0.497 0.000 0.826 85 L CB -0.187 41.262 42.059 -1.017 0.000 0.941 85 L HN 0.700 nan 8.230 nan 0.000 0.451 86 G N -0.404 108.292 108.800 -0.173 0.000 1.801 86 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.203 86 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.203 86 G C 0.099 175.025 174.900 0.043 0.000 2.274 86 G CA 0.019 45.123 45.100 0.008 0.000 1.481 86 G HN 0.142 nan 8.290 nan 0.000 0.471 87 D N 0.999 121.502 120.400 0.172 0.000 2.328 87 D HA 0.433 5.072 4.640 -0.002 0.000 0.221 87 D C 0.238 176.586 176.300 0.080 0.000 1.072 87 D CA 0.566 54.644 54.000 0.131 0.000 0.850 87 D CB 1.582 42.479 40.800 0.161 0.000 0.922 87 D HN 0.308 nan 8.370 nan 0.000 0.516 88 V N 0.576 120.485 119.914 -0.009 0.000 2.760 88 V HA 0.297 4.416 4.120 -0.002 0.000 0.309 88 V C -0.365 175.567 176.094 -0.270 0.000 1.077 88 V CA -0.914 61.316 62.300 -0.116 0.000 0.910 88 V CB 3.000 34.796 31.823 -0.044 0.000 1.008 88 V HN -0.242 nan 8.190 nan 0.000 0.424 89 K N 4.711 124.850 120.400 -0.436 0.000 2.358 89 K HA 0.673 4.991 4.320 -0.002 0.000 0.260 89 K C -1.203 175.129 176.600 -0.447 0.000 0.956 89 K CA -0.461 55.510 56.287 -0.526 0.000 0.834 89 K CB 2.255 34.289 32.500 -0.776 0.000 1.102 89 K HN 0.537 nan 8.250 nan 0.000 0.431 90 I N 2.930 123.356 120.570 -0.241 0.000 2.330 90 I HA 0.471 4.640 4.170 -0.002 0.000 0.286 90 I C 0.454 176.505 176.117 -0.111 0.000 1.025 90 I CA -0.082 61.138 61.300 -0.133 0.000 1.197 90 I CB 1.266 39.194 38.000 -0.120 0.000 1.358 90 I HN 0.851 nan 8.210 nan 0.000 0.467 91 G N 2.914 111.687 108.800 -0.045 0.000 2.356 91 G HA2 0.160 4.119 3.960 -0.002 0.000 0.288 91 G HA3 0.160 4.119 3.960 -0.002 0.000 0.288 91 G C -0.646 174.300 174.900 0.078 0.000 1.302 91 G CA -0.524 44.453 45.100 -0.206 0.000 0.887 91 G HN 0.670 nan 8.290 nan 0.000 0.521 92 N N -0.403 118.304 118.700 0.013 0.000 2.132 92 N HA 0.449 5.188 4.740 -0.002 0.000 0.280 92 N C 1.950 177.541 175.510 0.135 0.000 1.318 92 N CA 2.191 55.351 53.050 0.183 0.000 0.822 92 N CB 0.106 38.668 38.487 0.126 0.000 1.058 92 N HN 2.716 nan 8.380 nan 0.000 0.489 93 G N -0.198 108.647 108.800 0.075 0.000 2.254 93 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.225 93 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.225 93 G C -0.013 174.717 174.900 -0.283 0.000 1.003 93 G CA 0.602 45.594 45.100 -0.180 0.000 0.622 93 G HN 0.960 nan 8.290 nan 0.000 0.507 94 Y N -0.795 119.595 120.300 0.151 0.000 2.567 94 Y HA 0.744 5.293 4.550 -0.002 0.000 0.333 94 Y C -0.297 175.752 175.900 0.249 0.000 1.106 94 Y CA -1.391 56.803 58.100 0.156 0.000 1.157 94 Y CB 1.523 40.039 38.460 0.094 0.000 1.277 94 Y HN 0.140 nan 8.280 nan 0.000 0.490 95 F N 1.301 121.393 119.950 0.236 0.000 2.577 95 F HA 0.457 4.982 4.527 -0.002 0.000 0.344 95 F C -0.764 175.119 175.800 0.137 0.000 1.145 95 F CA -0.614 57.479 58.000 0.155 0.000 0.996 95 F CB 0.849 39.901 39.000 0.087 0.000 1.248 95 F HN 0.373 nan 8.300 nan 0.000 0.447 96 T N 7.205 121.599 114.554 -0.266 0.000 2.771 96 T HA 0.497 4.846 4.350 -0.002 0.000 0.291 96 T C 0.109 174.620 174.700 -0.315 0.000 0.954 96 T CA -0.233 61.756 62.100 -0.185 0.000 1.045 96 T CB 0.820 69.622 68.868 -0.111 0.000 0.917 96 T HN 0.382 nan 8.240 nan 0.000 0.484 97 I N 4.296 124.801 120.570 -0.108 0.000 2.312 97 I HA 0.384 4.552 4.170 -0.002 0.000 0.290 97 I C -0.188 175.960 176.117 0.052 0.000 1.008 97 I CA -0.522 60.768 61.300 -0.017 0.000 1.226 97 I CB 0.798 38.870 38.000 0.119 0.000 1.371 97 I HN 0.453 nan 8.210 nan 0.000 0.468 98 I N 6.375 126.971 120.570 0.044 0.000 2.355 98 I HA 0.642 4.810 4.170 -0.002 0.000 0.288 98 I C 0.149 176.314 176.117 0.080 0.000 0.999 98 I CA -0.177 61.155 61.300 0.054 0.000 1.163 98 I CB 1.490 39.504 38.000 0.023 0.000 1.316 98 I HN 0.623 nan 8.210 nan 0.000 0.454 99 A N 4.572 127.421 122.820 0.050 0.000 2.532 99 A HA 1.049 5.367 4.320 -0.002 0.000 0.290 99 A C -0.299 177.247 177.584 -0.064 0.000 1.143 99 A CA -0.414 51.607 52.037 -0.027 0.000 0.728 99 A CB 2.032 20.908 19.000 -0.207 0.000 1.317 99 A HN 0.901 nan 8.150 nan 0.000 0.414 100 G N -0.827 107.921 108.800 -0.086 0.000 2.352 100 G HA2 0.475 4.434 3.960 -0.002 0.000 0.302 100 G HA3 0.475 4.434 3.960 -0.002 0.000 0.302 100 G C -3.566 171.335 174.900 0.001 0.000 1.370 100 G CA -0.289 44.786 45.100 -0.041 0.000 0.918 100 G HN 0.692 nan 8.290 nan 0.000 0.610 101 P HA 0.237 nan 4.420 nan 0.000 0.274 101 P C 1.344 178.692 177.300 0.080 0.000 1.231 101 P CA -0.028 63.125 63.100 0.088 0.000 0.790 101 P CB 1.583 33.340 31.700 0.096 0.000 0.951 102 C N 2.225 121.584 119.300 0.099 0.000 2.398 102 C HA -0.058 4.401 4.460 -0.002 0.000 0.276 102 C C 1.102 176.117 174.990 0.042 0.000 1.222 102 C CA 1.371 60.430 59.018 0.068 0.000 1.746 102 C CB -1.090 26.695 27.740 0.075 0.000 2.039 102 C HN 0.627 nan 8.230 nan 0.000 0.470 103 S N -0.824 114.918 115.700 0.070 0.000 2.536 103 S HA 0.497 4.966 4.470 -0.002 0.000 0.287 103 S C -0.879 173.777 174.600 0.093 0.000 1.101 103 S CA -0.473 57.736 58.200 0.016 0.000 0.950 103 S CB 2.011 65.174 63.200 -0.061 0.000 1.056 103 S HN 0.185 nan 8.310 nan 0.000 0.481 104 V N 3.773 123.712 119.914 0.041 0.000 2.390 104 V HA 0.070 4.189 4.120 -0.002 0.000 0.260 104 V C 1.084 177.314 176.094 0.227 0.000 1.043 104 V CA 0.536 62.900 62.300 0.107 0.000 1.047 104 V CB -0.359 31.507 31.823 0.072 0.000 1.066 104 V HN 0.922 nan 8.190 nan 0.000 0.481 105 E N 3.458 123.805 120.200 0.245 0.000 2.122 105 E HA 0.253 4.602 4.350 -0.002 0.000 0.190 105 E C 1.040 177.740 176.600 0.167 0.000 0.977 105 E CA 0.763 57.324 56.400 0.269 0.000 0.820 105 E CB 0.428 30.240 29.700 0.186 0.000 0.770 105 E HN 0.796 nan 8.360 nan 0.000 0.462 106 G N -0.273 108.586 108.800 0.098 0.000 2.646 106 G HA2 0.178 4.136 3.960 -0.002 0.000 0.291 106 G HA3 0.178 4.136 3.960 -0.002 0.000 0.291 106 G C -0.353 174.425 174.900 -0.203 0.000 1.445 106 G CA -0.665 44.433 45.100 -0.004 0.000 0.814 106 G HN -0.078 nan 8.290 nan 0.000 0.495 107 R N -0.371 119.760 120.500 -0.615 0.000 2.073 107 R HA -0.025 4.313 4.340 -0.002 0.000 0.234 107 R C 2.564 178.666 176.300 -0.329 0.000 1.134 107 R CA 2.665 58.266 56.100 -0.831 0.000 0.952 107 R CB -0.516 29.111 30.300 -1.122 0.000 0.850 107 R HN 0.714 nan 8.270 nan 0.000 0.433 108 E N 1.532 121.593 120.200 -0.232 0.000 2.038 108 E HA -0.254 4.095 4.350 -0.002 0.000 0.195 108 E C 1.803 178.349 176.600 -0.089 0.000 1.000 108 E CA 1.942 58.267 56.400 -0.126 0.000 0.803 108 E CB -0.927 28.713 29.700 -0.100 0.000 0.750 108 E HN 0.689 nan 8.360 nan 0.000 0.448 109 M N -0.395 119.145 119.600 -0.100 0.000 2.279 109 M HA 0.083 4.562 4.480 -0.002 0.000 0.264 109 M C 2.129 178.386 176.300 -0.072 0.000 1.062 109 M CA 2.008 57.244 55.300 -0.106 0.000 1.099 109 M CB -0.305 32.208 32.600 -0.144 0.000 1.394 109 M HN 0.238 nan 8.290 nan 0.000 0.426 110 L N -0.401 120.787 121.223 -0.059 0.000 2.162 110 L HA 0.104 4.443 4.340 -0.002 0.000 0.205 110 L C 2.160 179.034 176.870 0.007 0.000 1.086 110 L CA 1.343 56.173 54.840 -0.017 0.000 0.778 110 L CB -0.403 41.662 42.059 0.009 0.000 0.928 110 L HN 0.319 nan 8.230 nan 0.000 0.446 111 M N -0.504 119.098 119.600 0.004 0.000 2.086 111 M HA -0.221 4.258 4.480 -0.002 0.000 0.261 111 M C 2.216 178.542 176.300 0.044 0.000 1.067 111 M CA 1.708 57.047 55.300 0.065 0.000 1.116 111 M CB -1.171 31.464 32.600 0.059 0.000 1.348 111 M HN 0.409 nan 8.290 nan 0.000 0.407 112 E N -0.348 119.881 120.200 0.047 0.000 2.085 112 E HA -0.181 4.168 4.350 -0.002 0.000 0.194 112 E C 1.676 178.356 176.600 0.133 0.000 0.994 112 E CA 1.968 58.437 56.400 0.114 0.000 0.801 112 E CB 0.154 29.934 29.700 0.134 0.000 0.743 112 E HN 0.444 nan 8.360 nan 0.000 0.453 113 T N 0.391 115.014 114.554 0.115 0.000 2.777 113 T HA -0.061 4.288 4.350 -0.002 0.000 0.266 113 T C 1.853 176.505 174.700 -0.080 0.000 1.040 113 T CA 1.178 63.320 62.100 0.070 0.000 1.141 113 T CB -0.251 68.661 68.868 0.074 0.000 0.868 113 T HN 0.338 nan 8.240 nan 0.000 0.444 114 A N 1.295 124.054 122.820 -0.101 0.000 1.930 114 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 114 A C 2.135 179.409 177.584 -0.517 0.000 1.175 114 A CA 1.654 53.577 52.037 -0.191 0.000 0.627 114 A CB -0.940 18.035 19.000 -0.042 0.000 0.815 114 A HN 0.698 nan 8.150 nan 0.000 0.443 115 H N -1.676 116.896 119.070 -0.830 0.000 2.321 115 H HA -0.193 4.362 4.556 -0.002 0.000 0.300 115 H C 2.003 177.039 175.328 -0.487 0.000 1.087 115 H CA 2.128 57.532 56.048 -1.074 0.000 1.319 115 H CB -0.381 29.009 29.762 -0.619 0.000 1.379 115 H HN 0.486 nan 8.280 nan 0.000 0.501 116 F N 1.564 121.165 119.950 -0.582 0.000 2.095 116 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 116 F C 2.376 177.881 175.800 -0.491 0.000 1.104 116 F CA 1.348 58.959 58.000 -0.647 0.000 1.232 116 F CB -0.667 37.683 39.000 -1.084 0.000 0.987 116 F HN 0.085 nan 8.300 nan 0.000 0.475 117 L N 0.147 121.058 121.223 -0.519 0.000 2.046 117 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 117 L C 2.787 179.452 176.870 -0.341 0.000 1.077 117 L CA 1.556 56.138 54.840 -0.430 0.000 0.747 117 L CB -1.146 40.775 42.059 -0.229 0.000 0.896 117 L HN 0.339 nan 8.230 nan 0.000 0.432 118 S N -0.902 114.607 115.700 -0.319 0.000 2.382 118 S HA -0.159 4.310 4.470 -0.002 0.000 0.228 118 S C 1.757 176.224 174.600 -0.223 0.000 1.027 118 S CA 0.814 58.894 58.200 -0.199 0.000 0.991 118 S CB -0.351 62.792 63.200 -0.094 0.000 0.823 118 S HN 0.371 nan 8.310 nan 0.000 0.469 119 E N 1.599 121.581 120.200 -0.365 0.000 2.209 119 E HA -0.003 4.346 4.350 -0.002 0.000 0.196 119 E C 1.878 178.319 176.600 -0.264 0.000 0.993 119 E CA 0.801 57.011 56.400 -0.316 0.000 0.819 119 E CB -0.382 29.068 29.700 -0.417 0.000 0.745 119 E HN 0.606 nan 8.360 nan 0.000 0.477 120 L N -0.790 120.236 121.223 -0.328 0.000 2.558 120 L HA 0.129 4.468 4.340 -0.002 0.000 0.225 120 L C 1.355 178.147 176.870 -0.129 0.000 1.128 120 L CA 0.481 55.173 54.840 -0.247 0.000 0.868 120 L CB 0.028 41.898 42.059 -0.315 0.000 1.006 120 L HN 0.217 nan 8.230 nan 0.000 0.454 121 G N 0.131 108.868 108.800 -0.105 0.000 2.141 121 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.231 121 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.231 121 G C 0.144 175.039 174.900 -0.008 0.000 0.984 121 G CA -0.126 44.949 45.100 -0.043 0.000 0.660 121 G HN 0.071 nan 8.290 nan 0.000 0.525 122 V N 0.904 120.809 119.914 -0.014 0.000 2.455 122 V HA 0.385 4.504 4.120 -0.002 0.000 0.273 122 V C 1.230 177.337 176.094 0.021 0.000 1.045 122 V CA 0.748 63.070 62.300 0.036 0.000 0.976 122 V CB 1.265 33.141 31.823 0.087 0.000 0.993 122 V HN 0.206 nan 8.190 nan 0.000 0.475 123 K N 2.683 123.116 120.400 0.055 0.000 2.358 123 K HA 0.264 4.583 4.320 -0.002 0.000 0.200 123 K C -0.080 176.595 176.600 0.124 0.000 1.030 123 K CA -0.002 56.328 56.287 0.071 0.000 1.097 123 K CB 1.253 33.819 32.500 0.109 0.000 0.862 123 K HN 0.510 nan 8.250 nan 0.000 0.534 124 V N 2.279 122.258 119.914 0.108 0.000 2.350 124 V HA 0.467 4.586 4.120 -0.002 0.000 0.285 124 V C -0.808 175.328 176.094 0.069 0.000 1.014 124 V CA -1.020 61.351 62.300 0.119 0.000 0.831 124 V CB 1.300 33.179 31.823 0.094 0.000 1.000 124 V HN 0.230 nan 8.190 nan 0.000 0.433 125 L N 6.841 128.103 121.223 0.065 0.000 2.295 125 L HA 0.823 5.162 4.340 -0.002 0.000 0.285 125 L C 0.024 176.918 176.870 0.040 0.000 1.035 125 L CA -0.073 54.789 54.840 0.036 0.000 0.806 125 L CB 1.205 43.284 42.059 0.033 0.000 1.214 125 L HN 0.823 nan 8.230 nan 0.000 0.426 126 R N 3.353 123.868 120.500 0.025 0.000 2.832 126 R HA 1.006 5.344 4.340 -0.002 0.000 0.271 126 R C -0.762 175.550 176.300 0.019 0.000 0.996 126 R CA -0.623 55.492 56.100 0.025 0.000 0.977 126 R CB 1.508 31.822 30.300 0.024 0.000 1.168 126 R HN 0.778 nan 8.270 nan 0.000 0.482 127 G N -0.340 108.469 108.800 0.016 0.000 2.658 127 G HA2 0.464 4.423 3.960 -0.002 0.000 0.301 127 G HA3 0.464 4.423 3.960 -0.002 0.000 0.301 127 G C -1.132 173.759 174.900 -0.015 0.000 1.481 127 G CA -0.498 44.608 45.100 0.009 0.000 0.931 127 G HN 0.744 nan 8.290 nan 0.000 0.573 128 G N -0.299 108.482 108.800 -0.033 0.000 2.370 128 G HA2 0.640 4.599 3.960 -0.002 0.000 0.272 128 G HA3 0.640 4.599 3.960 -0.002 0.000 0.272 128 G C 0.777 175.584 174.900 -0.155 0.000 1.208 128 G CA 0.678 45.734 45.100 -0.073 0.000 0.856 128 G HN 1.501 nan 8.290 nan 0.000 0.500 129 A N 2.298 124.997 122.820 -0.203 0.000 2.070 129 A HA 0.435 4.754 4.320 -0.002 0.000 0.202 129 A C 0.032 177.266 177.584 -0.583 0.000 1.277 129 A CA 0.252 52.037 52.037 -0.419 0.000 0.872 129 A CB 0.371 19.061 19.000 -0.516 0.000 0.933 129 A HN 0.594 nan 8.150 nan 0.000 0.475 130 Y N 0.688 120.904 120.300 -0.140 0.000 2.345 130 Y HA 0.584 5.133 4.550 -0.002 0.000 0.331 130 Y C 0.423 176.246 175.900 -0.129 0.000 0.959 130 Y CA -0.282 57.742 58.100 -0.127 0.000 1.204 130 Y CB 0.969 39.379 38.460 -0.084 0.000 1.135 130 Y HN 0.173 nan 8.280 nan 0.000 0.477 131 K N 3.827 124.200 120.400 -0.045 0.000 2.203 131 K HA 0.724 5.043 4.320 -0.002 0.000 0.251 131 K C -2.880 173.714 176.600 -0.011 0.000 0.944 131 K CA -2.167 54.086 56.287 -0.057 0.000 0.829 131 K CB 0.275 32.685 32.500 -0.150 0.000 1.125 131 K HN 0.424 nan 8.250 nan 0.000 0.430 132 P HA 0.245 nan 4.420 nan 0.000 0.269 132 P C -0.233 177.079 177.300 0.020 0.000 1.217 132 P CA -0.217 62.892 63.100 0.015 0.000 0.783 132 P CB 0.299 32.010 31.700 0.019 0.000 0.898 133 R N -0.235 120.280 120.500 0.025 0.000 2.229 133 R HA 0.652 4.990 4.340 -0.002 0.000 0.328 133 R C 0.479 176.797 176.300 0.031 0.000 1.009 133 R CA 0.054 56.172 56.100 0.031 0.000 0.864 133 R CB -0.623 29.696 30.300 0.031 0.000 1.085 133 R HN 0.836 nan 8.270 nan 0.000 0.453 134 T N 0.699 115.274 114.554 0.035 0.000 3.078 134 T HA 0.601 4.950 4.350 -0.002 0.000 0.328 134 T C 0.105 174.824 174.700 0.032 0.000 0.987 134 T CA 0.020 62.139 62.100 0.031 0.000 1.049 134 T CB -0.192 68.694 68.868 0.029 0.000 1.011 134 T HN 2.262 nan 8.240 nan 0.000 0.463 135 S N 3.142 118.859 115.700 0.028 0.000 3.098 135 S HA -0.039 4.429 4.470 -0.002 0.000 0.854 135 S C -1.775 172.844 174.600 0.033 0.000 1.004 135 S CA 0.091 58.307 58.200 0.026 0.000 1.292 135 S CB -1.175 62.038 63.200 0.021 0.000 0.932 135 S HN 0.649 nan 8.310 nan 0.000 0.283 136 P HA 0.079 nan 4.420 nan 0.000 0.251 136 P C 1.037 178.357 177.300 0.033 0.000 1.251 136 P CA 1.976 65.097 63.100 0.034 0.000 0.763 136 P CB -0.895 30.821 31.700 0.027 0.000 1.067 137 Y N -1.700 118.618 120.300 0.029 0.000 2.524 137 Y HA 0.591 5.140 4.550 -0.002 0.000 0.266 137 Y C 1.490 177.409 175.900 0.032 0.000 1.180 137 Y CA -0.276 57.837 58.100 0.022 0.000 1.244 137 Y CB -0.446 38.021 38.460 0.011 0.000 1.125 137 Y HN 0.203 nan 8.280 nan 0.000 0.524 138 S N -0.183 115.551 115.700 0.058 0.000 2.664 138 S HA 0.688 5.157 4.470 -0.002 0.000 0.304 138 S C -0.528 174.177 174.600 0.175 0.000 1.099 138 S CA -0.838 57.417 58.200 0.092 0.000 1.003 138 S CB 0.937 64.185 63.200 0.081 0.000 1.092 138 S HN 0.418 nan 8.310 nan 0.000 0.525 139 F N 1.305 121.257 119.950 0.003 0.000 2.518 139 F HA 0.493 5.019 4.527 -0.002 0.000 0.359 139 F C 1.109 176.914 175.800 0.008 0.000 1.118 139 F CA 0.311 58.313 58.000 0.004 0.000 1.287 139 F CB 0.909 39.911 39.000 0.003 0.000 1.132 139 F HN 0.711 nan 8.300 nan 0.000 0.587 140 Q N 3.170 123.110 119.800 0.233 0.000 2.185 140 Q HA 0.522 4.861 4.340 -0.002 0.000 0.234 140 Q C 0.722 176.554 176.000 -0.279 0.000 0.819 140 Q CA 0.367 56.148 55.803 -0.036 0.000 0.961 140 Q CB -0.106 28.673 28.738 0.068 0.000 1.140 140 Q HN 1.620 nan 8.270 nan 0.000 0.492 141 G N -2.792 105.570 108.800 -0.729 0.000 2.555 141 G HA2 0.350 4.309 3.960 -0.002 0.000 0.686 141 G HA3 0.350 4.309 3.960 -0.002 0.000 0.686 141 G C 0.526 175.283 174.900 -0.238 0.000 1.275 141 G CA -0.196 44.472 45.100 -0.721 0.000 0.871 141 G HN 1.495 nan 8.290 nan 0.000 0.603 142 L N -0.046 121.047 121.223 -0.218 0.000 2.628 142 L HA 0.768 5.107 4.340 -0.002 0.000 0.229 142 L C 2.463 179.187 176.870 -0.243 0.000 1.137 142 L CA 1.725 56.507 54.840 -0.096 0.000 0.909 142 L CB -1.086 40.963 42.059 -0.018 0.000 1.137 142 L HN 2.994 nan 8.230 nan 0.000 0.470 143 G N -0.292 108.253 108.800 -0.426 0.000 2.564 143 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.273 143 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.273 143 G C 0.845 175.456 174.900 -0.481 0.000 1.242 143 G CA 0.700 45.496 45.100 -0.507 0.000 0.951 143 G HN 0.806 nan 8.290 nan 0.000 0.564 144 E N -0.200 119.842 120.200 -0.263 0.000 2.209 144 E HA -0.196 4.153 4.350 -0.002 0.000 0.196 144 E C 2.343 178.683 176.600 -0.434 0.000 0.993 144 E CA 1.757 57.995 56.400 -0.270 0.000 0.819 144 E CB -0.148 29.494 29.700 -0.097 0.000 0.745 144 E HN 0.369 nan 8.360 nan 0.000 0.477 145 K N 0.083 120.242 120.400 -0.403 0.000 2.103 145 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 145 K C 1.840 177.890 176.600 -0.918 0.000 1.048 145 K CA 1.522 57.453 56.287 -0.594 0.000 0.930 145 K CB -0.771 31.469 32.500 -0.433 0.000 0.716 145 K HN 0.247 nan 8.250 nan 0.000 0.444 146 G N 0.365 108.808 108.800 -0.595 0.000 2.422 146 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.218 146 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.218 146 G C 1.453 176.122 174.900 -0.386 0.000 1.146 146 G CA 0.851 45.700 45.100 -0.418 0.000 0.769 146 G HN 0.279 nan 8.290 nan 0.000 0.547 147 L N 0.161 121.081 121.223 -0.505 0.000 2.046 147 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 147 L C 2.869 179.355 176.870 -0.640 0.000 1.077 147 L CA 1.258 55.754 54.840 -0.575 0.000 0.747 147 L CB -0.490 41.061 42.059 -0.847 0.000 0.896 147 L HN 0.304 nan 8.230 nan 0.000 0.432 148 E N -0.567 119.202 120.200 -0.718 0.000 2.110 148 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 148 E C 2.185 178.765 176.600 -0.032 0.000 0.988 148 E CA 1.169 57.364 56.400 -0.343 0.000 0.804 148 E CB -0.135 29.397 29.700 -0.280 0.000 0.745 148 E HN 0.434 nan 8.360 nan 0.000 0.458 149 Y N 0.913 121.150 120.300 -0.105 0.000 2.181 149 Y HA -0.164 4.385 4.550 -0.002 0.000 0.288 149 Y C 2.206 178.096 175.900 -0.016 0.000 1.146 149 Y CA 0.575 58.649 58.100 -0.043 0.000 1.164 149 Y CB -0.849 37.585 38.460 -0.044 0.000 0.982 149 Y HN 0.021 nan 8.280 nan 0.000 0.515 150 L N -0.588 120.704 121.223 0.115 0.000 1.976 150 L HA -0.242 4.097 4.340 -0.002 0.000 0.209 150 L C 2.690 179.620 176.870 0.100 0.000 1.071 150 L CA 1.705 56.596 54.840 0.084 0.000 0.746 150 L CB -0.550 41.532 42.059 0.038 0.000 0.890 150 L HN 0.035 nan 8.230 nan 0.000 0.432 151 R N 0.667 121.236 120.500 0.115 0.000 2.103 151 R HA -0.237 4.102 4.340 -0.002 0.000 0.242 151 R C 2.061 178.428 176.300 0.113 0.000 1.142 151 R CA 1.993 58.182 56.100 0.149 0.000 0.960 151 R CB -0.584 29.881 30.300 0.275 0.000 0.858 151 R HN 0.460 nan 8.270 nan 0.000 0.439 152 E N -0.832 119.441 120.200 0.121 0.000 2.051 152 E HA -0.178 4.170 4.350 -0.002 0.000 0.192 152 E C 1.730 178.383 176.600 0.088 0.000 0.991 152 E CA 1.384 57.845 56.400 0.101 0.000 0.799 152 E CB -0.234 29.542 29.700 0.128 0.000 0.748 152 E HN 0.436 nan 8.360 nan 0.000 0.449 153 A N 1.090 123.984 122.820 0.124 0.000 1.898 153 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 153 A C 2.380 180.073 177.584 0.182 0.000 1.181 153 A CA 1.725 53.873 52.037 0.185 0.000 0.620 153 A CB -0.735 18.366 19.000 0.168 0.000 0.819 153 A HN 0.412 nan 8.150 nan 0.000 0.442 154 A N -0.252 122.632 122.820 0.106 0.000 1.972 154 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 154 A C 1.746 179.333 177.584 0.004 0.000 1.169 154 A CA 1.868 53.938 52.037 0.054 0.000 0.635 154 A CB -0.449 18.570 19.000 0.033 0.000 0.810 154 A HN 0.461 nan 8.150 nan 0.000 0.446 155 D N -0.680 119.723 120.400 0.005 0.000 2.137 155 D HA -0.086 4.553 4.640 -0.002 0.000 0.202 155 D C 1.912 178.161 176.300 -0.085 0.000 0.970 155 D CA 1.323 55.301 54.000 -0.037 0.000 0.837 155 D CB -0.189 40.601 40.800 -0.016 0.000 0.981 155 D HN 0.549 nan 8.370 nan 0.000 0.475 156 K N -0.504 119.822 120.400 -0.124 0.000 2.148 156 K HA -0.116 4.203 4.320 -0.002 0.000 0.204 156 K C 0.647 176.939 176.600 -0.513 0.000 1.050 156 K CA 0.937 57.017 56.287 -0.344 0.000 0.942 156 K CB 0.094 32.310 32.500 -0.474 0.000 0.724 156 K HN 0.155 nan 8.250 nan 0.000 0.446 157 Y N -0.341 119.950 120.300 -0.016 0.000 2.660 157 Y HA 0.293 4.842 4.550 -0.002 0.000 0.254 157 Y C 0.499 176.361 175.900 -0.063 0.000 1.176 157 Y CA -0.170 57.917 58.100 -0.022 0.000 1.195 157 Y CB 1.124 39.582 38.460 -0.004 0.000 1.190 157 Y HN 0.156 nan 8.280 nan 0.000 0.535 158 G N 1.698 110.491 108.800 -0.011 0.000 2.372 158 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.297 158 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.297 158 G C -0.302 174.496 174.900 -0.171 0.000 1.005 158 G CA 0.368 45.407 45.100 -0.101 0.000 1.173 158 G HN 0.317 nan 8.290 nan 0.000 0.511 159 M N -1.105 118.383 119.600 -0.187 0.000 2.690 159 M HA 0.653 5.132 4.480 -0.002 0.000 0.302 159 M C -0.343 175.766 176.300 -0.319 0.000 1.234 159 M CA -1.090 54.083 55.300 -0.212 0.000 0.853 159 M CB 1.764 34.346 32.600 -0.030 0.000 1.748 159 M HN 0.100 nan 8.290 nan 0.000 0.469 160 Y N -0.238 120.076 120.300 0.023 0.000 2.403 160 Y HA 0.605 5.154 4.550 -0.002 0.000 0.323 160 Y C -0.058 175.857 175.900 0.023 0.000 1.226 160 Y CA -0.900 57.212 58.100 0.019 0.000 1.235 160 Y CB 1.031 39.493 38.460 0.003 0.000 1.248 160 Y HN 0.263 nan 8.280 nan 0.000 0.489 161 V N 2.976 123.003 119.914 0.189 0.000 2.417 161 V HA 0.435 4.554 4.120 -0.002 0.000 0.291 161 V C -0.680 175.469 176.094 0.091 0.000 1.024 161 V CA -0.856 61.514 62.300 0.116 0.000 0.861 161 V CB 1.454 33.340 31.823 0.105 0.000 0.985 161 V HN 0.506 nan 8.190 nan 0.000 0.436 162 V N 4.095 124.048 119.914 0.066 0.000 2.417 162 V HA 0.748 4.867 4.120 -0.002 0.000 0.291 162 V C 0.012 176.128 176.094 0.035 0.000 1.024 162 V CA -0.148 62.178 62.300 0.044 0.000 0.861 162 V CB 1.804 33.647 31.823 0.033 0.000 0.985 162 V HN 0.958 nan 8.190 nan 0.000 0.436 163 T N 3.280 117.853 114.554 0.032 0.000 2.889 163 T HA 0.374 4.723 4.350 -0.002 0.000 0.315 163 T C -1.376 173.343 174.700 0.032 0.000 1.291 163 T CA -0.517 61.602 62.100 0.031 0.000 1.028 163 T CB 1.933 70.823 68.868 0.036 0.000 1.235 163 T HN 0.863 nan 8.240 nan 0.000 0.491 164 E N 1.908 122.131 120.200 0.039 0.000 2.197 164 E HA 0.665 5.013 4.350 -0.002 0.000 0.281 164 E C -0.631 175.998 176.600 0.048 0.000 0.995 164 E CA -0.808 55.610 56.400 0.030 0.000 0.808 164 E CB 1.200 30.909 29.700 0.014 0.000 1.093 164 E HN 0.719 nan 8.360 nan 0.000 0.394 165 A N 4.900 127.719 122.820 -0.001 0.000 2.309 165 A HA 0.200 4.519 4.320 -0.002 0.000 0.290 165 A C 0.289 177.833 177.584 -0.067 0.000 1.206 165 A CA -0.468 51.535 52.037 -0.056 0.000 0.850 165 A CB 0.683 19.642 19.000 -0.069 0.000 1.118 165 A HN 0.763 nan 8.150 nan 0.000 0.523 166 L N 2.905 124.061 121.223 -0.111 0.000 2.168 166 L HA 0.316 4.655 4.340 -0.002 0.000 0.203 166 L C 1.292 178.108 176.870 -0.091 0.000 1.078 166 L CA 2.088 56.880 54.840 -0.080 0.000 0.780 166 L CB -0.299 41.724 42.059 -0.060 0.000 0.939 166 L HN 0.793 nan 8.230 nan 0.000 0.451 167 G N -2.489 106.230 108.800 -0.134 0.000 3.015 167 G HA2 0.304 4.263 3.960 -0.002 0.000 0.281 167 G HA3 0.304 4.263 3.960 -0.002 0.000 0.281 167 G C 0.112 174.957 174.900 -0.091 0.000 1.386 167 G CA -0.258 44.783 45.100 -0.098 0.000 0.959 167 G HN 0.045 nan 8.290 nan 0.000 0.522 168 E N -0.277 119.891 120.200 -0.053 0.000 2.072 168 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 168 E C 1.718 178.299 176.600 -0.031 0.000 0.985 168 E CA 1.497 57.884 56.400 -0.023 0.000 0.801 168 E CB 0.089 29.787 29.700 -0.003 0.000 0.750 168 E HN 0.606 nan 8.360 nan 0.000 0.452 169 D N 0.480 120.846 120.400 -0.056 0.000 2.371 169 D HA -0.139 4.500 4.640 -0.002 0.000 0.221 169 D C 0.851 177.085 176.300 -0.110 0.000 0.986 169 D CA 0.639 54.606 54.000 -0.056 0.000 0.899 169 D CB -0.102 40.669 40.800 -0.049 0.000 0.902 169 D HN 0.040 nan 8.370 nan 0.000 0.530 170 D N -0.049 120.237 120.400 -0.190 0.000 2.271 170 D HA -0.004 4.635 4.640 -0.002 0.000 0.206 170 D C 2.120 178.315 176.300 -0.174 0.000 0.967 170 D CA -0.081 53.724 54.000 -0.325 0.000 0.867 170 D CB 0.097 40.546 40.800 -0.586 0.000 0.960 170 D HN 0.110 nan 8.370 nan 0.000 0.509 171 L N 1.329 122.493 121.223 -0.098 0.000 1.997 171 L HA -0.153 4.186 4.340 -0.002 0.000 0.216 171 L C -0.450 176.327 176.870 -0.154 0.000 1.074 171 L CA 2.198 56.987 54.840 -0.085 0.000 0.763 171 L CB -2.312 39.802 42.059 0.091 0.000 0.890 171 L HN 0.040 nan 8.230 nan 0.000 0.434 172 P HA -0.188 nan 4.420 nan 0.000 0.215 172 P C 1.812 179.090 177.300 -0.037 0.000 1.163 172 P CA 2.786 65.888 63.100 0.004 0.000 0.894 172 P CB -0.091 31.648 31.700 0.065 0.000 0.791 173 K N -0.211 120.203 120.400 0.024 0.000 2.002 173 K HA -0.145 4.174 4.320 -0.002 0.000 0.209 173 K C 2.242 178.943 176.600 0.168 0.000 1.048 173 K CA 2.266 58.635 56.287 0.138 0.000 0.930 173 K CB -1.878 30.737 32.500 0.193 0.000 0.714 173 K HN -0.030 nan 8.250 nan 0.000 0.438 174 V N 1.139 121.097 119.914 0.074 0.000 2.252 174 V HA -0.250 3.869 4.120 -0.002 0.000 0.249 174 V C 2.907 178.980 176.094 -0.034 0.000 1.056 174 V CA 2.216 64.550 62.300 0.057 0.000 1.022 174 V CB -0.984 30.832 31.823 -0.012 0.000 0.641 174 V HN 0.695 nan 8.190 nan 0.000 0.445 175 A N -0.832 121.847 122.820 -0.235 0.000 2.125 175 A HA -0.250 4.069 4.320 -0.002 0.000 0.219 175 A C 2.258 179.723 177.584 -0.198 0.000 1.156 175 A CA 1.812 53.631 52.037 -0.363 0.000 0.671 175 A CB -0.505 17.894 19.000 -1.002 0.000 0.794 175 A HN 0.703 nan 8.150 nan 0.000 0.459 176 E N -1.743 118.374 120.200 -0.138 0.000 2.112 176 E HA -0.146 4.202 4.350 -0.002 0.000 0.190 176 E C 1.202 177.606 176.600 -0.328 0.000 0.979 176 E CA 1.073 57.333 56.400 -0.232 0.000 0.814 176 E CB -0.089 29.436 29.700 -0.293 0.000 0.762 176 E HN 0.763 nan 8.360 nan 0.000 0.460 177 Y N -0.390 119.893 120.300 -0.029 0.000 2.498 177 Y HA 0.394 4.943 4.550 -0.002 0.000 0.259 177 Y C 0.753 176.653 175.900 -0.000 0.000 1.086 177 Y CA 0.083 58.177 58.100 -0.010 0.000 1.287 177 Y CB 0.631 39.086 38.460 -0.009 0.000 1.146 177 Y HN 0.005 nan 8.280 nan 0.000 0.523 178 A N 0.153 123.044 122.820 0.118 0.000 2.279 178 A HA 0.250 4.569 4.320 -0.002 0.000 0.303 178 A C 0.508 178.124 177.584 0.055 0.000 1.108 178 A CA -0.295 51.791 52.037 0.081 0.000 0.830 178 A CB 0.431 19.461 19.000 0.051 0.000 1.106 178 A HN 0.292 nan 8.150 nan 0.000 0.493 179 D N -0.019 120.427 120.400 0.077 0.000 2.301 179 D HA 0.150 4.789 4.640 -0.002 0.000 0.206 179 D C -0.071 176.241 176.300 0.020 0.000 0.979 179 D CA 1.265 55.305 54.000 0.068 0.000 0.874 179 D CB 0.333 41.218 40.800 0.141 0.000 0.968 179 D HN 0.489 nan 8.370 nan 0.000 0.510 180 I N 1.577 122.159 120.570 0.020 0.000 2.478 180 I HA 0.172 4.341 4.170 -0.002 0.000 0.287 180 I C -0.473 175.646 176.117 0.002 0.000 1.042 180 I CA -0.717 60.584 61.300 0.001 0.000 1.067 180 I CB 2.738 40.735 38.000 -0.005 0.000 1.233 180 I HN -0.351 nan 8.210 nan 0.000 0.431 181 I N 4.558 125.123 120.570 -0.007 0.000 2.337 181 I HA 0.197 4.366 4.170 -0.002 0.000 0.291 181 I C 0.391 176.508 176.117 -0.001 0.000 1.046 181 I CA -0.464 60.828 61.300 -0.013 0.000 1.324 181 I CB 0.810 38.794 38.000 -0.028 0.000 1.409 181 I HN 0.692 nan 8.210 nan 0.000 0.494 182 Q N 4.705 124.506 119.800 0.001 0.000 2.257 182 Q HA 0.466 4.805 4.340 -0.002 0.000 0.255 182 Q C -1.156 174.842 176.000 -0.003 0.000 0.920 182 Q CA -0.612 55.192 55.803 0.002 0.000 0.927 182 Q CB 1.229 29.969 28.738 0.003 0.000 1.229 182 Q HN 0.621 nan 8.270 nan 0.000 0.433 183 I N 3.680 124.248 120.570 -0.003 0.000 2.355 183 I HA 0.310 4.479 4.170 -0.002 0.000 0.288 183 I C 0.778 176.880 176.117 -0.025 0.000 0.999 183 I CA -0.243 61.050 61.300 -0.013 0.000 1.163 183 I CB 0.675 38.671 38.000 -0.007 0.000 1.316 183 I HN 0.733 nan 8.210 nan 0.000 0.454 184 G N 3.956 112.734 108.800 -0.038 0.000 2.636 184 G HA2 0.304 4.262 3.960 -0.002 0.000 0.246 184 G HA3 0.304 4.262 3.960 -0.002 0.000 0.246 184 G C 0.999 175.858 174.900 -0.069 0.000 1.216 184 G CA 0.219 45.286 45.100 -0.054 0.000 0.854 184 G HN 0.774 nan 8.290 nan 0.000 0.572 185 A N 1.296 124.065 122.820 -0.086 0.000 1.940 185 A HA -0.016 4.303 4.320 -0.002 0.000 0.219 185 A C 2.819 180.340 177.584 -0.107 0.000 1.176 185 A CA 2.781 54.759 52.037 -0.099 0.000 0.631 185 A CB -0.951 18.010 19.000 -0.065 0.000 0.814 185 A HN 1.110 nan 8.150 nan 0.000 0.446 186 R N 0.457 120.922 120.500 -0.058 0.000 2.080 186 R HA -0.174 4.164 4.340 -0.002 0.000 0.236 186 R C 1.536 177.768 176.300 -0.112 0.000 1.137 186 R CA 1.988 58.050 56.100 -0.063 0.000 0.943 186 R CB -1.932 28.364 30.300 -0.006 0.000 0.846 186 R HN 0.817 nan 8.270 nan 0.000 0.431 187 N N 0.483 119.124 118.700 -0.099 0.000 2.441 187 N HA 0.324 5.062 4.740 -0.002 0.000 0.225 187 N C 1.296 176.718 175.510 -0.147 0.000 1.208 187 N CA 0.285 53.260 53.050 -0.124 0.000 0.847 187 N CB 0.620 39.051 38.487 -0.093 0.000 1.121 187 N HN 0.591 nan 8.380 nan 0.000 0.479 188 A N 0.448 123.176 122.820 -0.153 0.000 2.019 188 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 188 A C 1.691 179.171 177.584 -0.174 0.000 1.164 188 A CA 1.184 53.143 52.037 -0.130 0.000 0.644 188 A CB 0.095 19.007 19.000 -0.147 0.000 0.805 188 A HN 0.378 nan 8.150 nan 0.000 0.449 189 Q N -0.630 118.995 119.800 -0.292 0.000 2.135 189 Q HA 0.118 4.457 4.340 -0.002 0.000 0.231 189 Q C -0.367 175.047 176.000 -0.977 0.000 0.817 189 Q CA -0.407 55.073 55.803 -0.537 0.000 1.073 189 Q CB 0.293 28.795 28.738 -0.393 0.000 1.176 189 Q HN 0.444 nan 8.270 nan 0.000 0.478 190 N N 0.727 119.092 118.700 -0.558 0.000 2.605 190 N HA 0.028 4.767 4.740 -0.002 0.000 0.258 190 N C 0.099 175.410 175.510 -0.331 0.000 1.156 190 N CA 0.058 52.846 53.050 -0.436 0.000 1.008 190 N CB 0.090 38.460 38.487 -0.196 0.000 1.354 190 N HN 0.119 nan 8.380 nan 0.000 0.509 191 F N 1.888 121.836 119.950 -0.004 0.000 2.126 191 F HA -0.172 4.354 4.527 -0.002 0.000 0.299 191 F C 2.735 178.533 175.800 -0.003 0.000 1.096 191 F CA 1.673 59.672 58.000 -0.002 0.000 1.255 191 F CB -0.813 38.184 39.000 -0.006 0.000 0.997 191 F HN 0.438 nan 8.300 nan 0.000 0.479 192 R N 1.161 121.766 120.500 0.174 0.000 2.073 192 R HA -0.069 4.270 4.340 -0.002 0.000 0.234 192 R C 2.144 178.475 176.300 0.052 0.000 1.134 192 R CA 1.715 57.871 56.100 0.094 0.000 0.952 192 R CB -1.618 28.726 30.300 0.072 0.000 0.850 192 R HN 0.433 nan 8.270 nan 0.000 0.433 193 L N 0.051 121.288 121.223 0.023 0.000 1.990 193 L HA -0.211 4.128 4.340 -0.002 0.000 0.213 193 L C 2.602 179.489 176.870 0.028 0.000 1.072 193 L CA 1.561 56.408 54.840 0.012 0.000 0.755 193 L CB -0.467 41.578 42.059 -0.022 0.000 0.889 193 L HN 0.300 nan 8.230 nan 0.000 0.432 194 L N -0.132 121.105 121.223 0.023 0.000 2.013 194 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 194 L C 3.065 179.963 176.870 0.046 0.000 1.073 194 L CA 2.405 57.265 54.840 0.033 0.000 0.753 194 L CB -1.785 40.297 42.059 0.037 0.000 0.890 194 L HN 0.357 nan 8.230 nan 0.000 0.432 195 S N -0.302 115.428 115.700 0.050 0.000 2.348 195 S HA -0.213 4.256 4.470 -0.002 0.000 0.221 195 S C 2.306 176.918 174.600 0.020 0.000 1.033 195 S CA 2.473 60.694 58.200 0.034 0.000 1.010 195 S CB -0.575 62.643 63.200 0.031 0.000 0.891 195 S HN 0.362 nan 8.310 nan 0.000 0.442 196 K N 0.876 121.292 120.400 0.027 0.000 2.032 196 K HA 0.308 4.627 4.320 -0.002 0.000 0.209 196 K C 2.542 179.201 176.600 0.098 0.000 1.048 196 K CA 1.937 58.237 56.287 0.021 0.000 0.927 196 K CB -1.561 30.967 32.500 0.047 0.000 0.712 196 K HN 0.893 nan 8.250 nan 0.000 0.441 197 A N 0.791 123.699 122.820 0.146 0.000 1.933 197 A HA 0.141 4.460 4.320 -0.002 0.000 0.218 197 A C 2.776 180.494 177.584 0.223 0.000 1.175 197 A CA 1.878 54.047 52.037 0.221 0.000 0.628 197 A CB -0.991 18.073 19.000 0.105 0.000 0.814 197 A HN 0.687 nan 8.150 nan 0.000 0.444 198 G N -0.315 108.550 108.800 0.109 0.000 2.484 198 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.218 198 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.218 198 G C 1.790 176.718 174.900 0.048 0.000 1.130 198 G CA 1.351 46.496 45.100 0.075 0.000 0.784 198 G HN 0.844 nan 8.290 nan 0.000 0.543 199 S N -0.189 115.497 115.700 -0.023 0.000 2.474 199 S HA -0.078 4.390 4.470 -0.002 0.000 0.235 199 S C 1.867 176.357 174.600 -0.183 0.000 0.997 199 S CA 0.606 58.723 58.200 -0.138 0.000 0.949 199 S CB -0.566 62.488 63.200 -0.243 0.000 0.766 199 S HN 0.426 nan 8.310 nan 0.000 0.517 200 Y N 1.900 122.199 120.300 -0.001 0.000 2.583 200 Y HA 0.218 4.767 4.550 -0.002 0.000 0.293 200 Y C 1.114 177.012 175.900 -0.003 0.000 1.157 200 Y CA -0.023 58.076 58.100 -0.002 0.000 1.315 200 Y CB -0.532 37.927 38.460 -0.002 0.000 1.021 200 Y HN 0.187 nan 8.280 nan 0.000 0.536 201 N N 0.397 119.162 118.700 0.108 0.000 2.714 201 N HA -0.227 4.512 4.740 -0.002 0.000 0.250 201 N C -0.596 174.953 175.510 0.065 0.000 1.117 201 N CA 0.992 54.081 53.050 0.064 0.000 0.719 201 N CB -1.029 37.480 38.487 0.037 0.000 1.081 201 N HN 0.422 nan 8.380 nan 0.000 0.557 202 K N 0.622 121.075 120.400 0.088 0.000 2.095 202 K HA 0.405 4.724 4.320 -0.002 0.000 0.252 202 K C -2.240 174.376 176.600 0.026 0.000 0.977 202 K CA -1.587 54.728 56.287 0.047 0.000 0.900 202 K CB 1.001 33.526 32.500 0.042 0.000 1.060 202 K HN -0.099 nan 8.250 nan 0.000 0.449 203 P HA -0.001 nan 4.420 nan 0.000 0.268 203 P C -0.611 176.686 177.300 -0.005 0.000 1.204 203 P CA -0.096 62.994 63.100 -0.016 0.000 0.768 203 P CB 0.533 32.205 31.700 -0.045 0.000 0.842 204 V N 5.177 125.089 119.914 -0.003 0.000 2.435 204 V HA 0.259 4.378 4.120 -0.002 0.000 0.290 204 V C 0.561 176.654 176.094 -0.002 0.000 1.030 204 V CA -0.757 61.545 62.300 0.004 0.000 0.881 204 V CB 1.620 33.451 31.823 0.014 0.000 0.983 204 V HN 0.461 nan 8.190 nan 0.000 0.445 205 L N 5.980 127.206 121.223 0.005 0.000 2.259 205 L HA 0.515 4.854 4.340 -0.002 0.000 0.288 205 L C -0.860 176.029 176.870 0.032 0.000 1.051 205 L CA -0.578 54.270 54.840 0.014 0.000 0.824 205 L CB 1.057 43.122 42.059 0.010 0.000 1.206 205 L HN 0.563 nan 8.230 nan 0.000 0.429 206 L N 6.016 127.276 121.223 0.061 0.000 2.272 206 L HA 0.386 4.725 4.340 -0.002 0.000 0.289 206 L C -0.484 176.500 176.870 0.191 0.000 1.032 206 L CA -0.060 54.849 54.840 0.115 0.000 0.810 206 L CB 1.061 43.197 42.059 0.128 0.000 1.205 206 L HN 0.461 nan 8.230 nan 0.000 0.422 207 K N 4.816 125.265 120.400 0.082 0.000 2.201 207 K HA 0.358 4.677 4.320 -0.002 0.000 0.278 207 K C -0.270 176.213 176.600 -0.195 0.000 1.027 207 K CA -0.725 55.548 56.287 -0.024 0.000 0.909 207 K CB 1.297 33.755 32.500 -0.070 0.000 1.062 207 K HN 0.544 nan 8.250 nan 0.000 0.465 208 R N 1.472 121.631 120.500 -0.568 0.000 2.489 208 R HA 0.041 4.380 4.340 -0.002 0.000 0.287 208 R C 0.038 176.074 176.300 -0.440 0.000 1.053 208 R CA -0.044 55.463 56.100 -0.988 0.000 1.036 208 R CB 0.419 29.945 30.300 -1.289 0.000 0.966 208 R HN 0.819 nan 8.270 nan 0.000 0.432 209 G N 3.481 112.059 108.800 -0.371 0.000 2.441 209 G HA2 0.051 4.010 3.960 -0.002 0.000 0.243 209 G HA3 0.051 4.010 3.960 -0.002 0.000 0.243 209 G C 0.549 175.284 174.900 -0.275 0.000 1.281 209 G CA -0.648 44.257 45.100 -0.324 0.000 0.854 209 G HN 0.774 nan 8.290 nan 0.000 0.560 210 F N 1.393 121.290 119.950 -0.089 0.000 2.641 210 F HA 0.044 4.570 4.527 -0.002 0.000 0.298 210 F C 1.914 177.688 175.800 -0.043 0.000 1.146 210 F CA 0.585 58.551 58.000 -0.056 0.000 1.464 210 F CB -0.163 38.829 39.000 -0.013 0.000 1.101 210 F HN 0.345 nan 8.300 nan 0.000 0.585 211 M N -0.001 119.378 119.600 -0.368 0.000 2.333 211 M HA 0.328 4.807 4.480 -0.002 0.000 0.257 211 M C -1.011 175.217 176.300 -0.121 0.000 1.078 211 M CA 0.333 55.521 55.300 -0.186 0.000 1.005 211 M CB -1.606 30.806 32.600 -0.313 0.000 1.444 211 M HN 0.094 nan 8.290 nan 0.000 0.496 212 N N 2.438 121.049 118.700 -0.148 0.000 2.479 212 N HA 0.329 5.068 4.740 -0.002 0.000 0.285 212 N C -0.027 175.466 175.510 -0.029 0.000 1.075 212 N CA -0.094 52.904 53.050 -0.087 0.000 0.967 212 N CB 1.386 39.804 38.487 -0.116 0.000 1.137 212 N HN 0.301 nan 8.380 nan 0.000 0.472 213 T N -0.953 113.614 114.554 0.023 0.000 2.828 213 T HA 0.211 4.559 4.350 -0.002 0.000 0.290 213 T C 1.550 176.312 174.700 0.103 0.000 1.019 213 T CA -0.568 61.566 62.100 0.056 0.000 1.031 213 T CB 0.527 69.436 68.868 0.067 0.000 1.001 213 T HN 0.343 nan 8.240 nan 0.000 0.531 214 I N 0.293 120.933 120.570 0.117 0.000 2.248 214 I HA -0.184 3.984 4.170 -0.002 0.000 0.248 214 I C 2.858 179.057 176.117 0.137 0.000 1.107 214 I CA 1.891 63.290 61.300 0.165 0.000 1.373 214 I CB -0.432 37.641 38.000 0.121 0.000 1.055 214 I HN 0.882 nan 8.210 nan 0.000 0.418 215 E N 1.114 121.392 120.200 0.130 0.000 2.047 215 E HA -0.240 4.109 4.350 -0.002 0.000 0.191 215 E C 2.012 178.694 176.600 0.137 0.000 0.987 215 E CA 1.277 57.773 56.400 0.161 0.000 0.799 215 E CB 0.069 29.884 29.700 0.192 0.000 0.752 215 E HN 0.492 nan 8.360 nan 0.000 0.449 216 E N -0.263 120.017 120.200 0.133 0.000 2.150 216 E HA -0.172 4.176 4.350 -0.002 0.000 0.193 216 E C 1.823 178.520 176.600 0.162 0.000 0.985 216 E CA 0.618 57.094 56.400 0.128 0.000 0.814 216 E CB -0.171 29.585 29.700 0.092 0.000 0.752 216 E HN 0.268 nan 8.360 nan 0.000 0.466 217 F N 1.428 121.356 119.950 -0.037 0.000 2.113 217 F HA -0.111 4.415 4.527 -0.002 0.000 0.297 217 F C 1.794 177.533 175.800 -0.102 0.000 1.103 217 F CA 1.241 59.201 58.000 -0.066 0.000 1.248 217 F CB -0.428 38.533 39.000 -0.066 0.000 0.999 217 F HN -0.071 nan 8.300 nan 0.000 0.475 218 L N -0.719 120.370 121.223 -0.223 0.000 2.217 218 L HA -0.182 4.157 4.340 -0.002 0.000 0.211 218 L C 2.317 179.022 176.870 -0.274 0.000 1.107 218 L CA 0.272 54.815 54.840 -0.495 0.000 0.783 218 L CB -0.615 40.919 42.059 -0.875 0.000 0.919 218 L HN 0.158 nan 8.230 nan 0.000 0.442 219 L N -0.696 120.494 121.223 -0.055 0.000 2.141 219 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 219 L C 2.596 179.507 176.870 0.067 0.000 1.094 219 L CA 1.518 56.405 54.840 0.078 0.000 0.763 219 L CB -0.518 41.629 42.059 0.147 0.000 0.908 219 L HN 0.090 nan 8.230 nan 0.000 0.437 220 S N -1.009 114.721 115.700 0.049 0.000 2.387 220 S HA -0.068 4.401 4.470 -0.002 0.000 0.226 220 S C 2.099 176.698 174.600 -0.002 0.000 1.026 220 S CA 0.915 59.149 58.200 0.057 0.000 0.972 220 S CB -0.239 63.016 63.200 0.092 0.000 0.814 220 S HN 0.551 nan 8.310 nan 0.000 0.477 221 A N 1.318 124.076 122.820 -0.102 0.000 1.930 221 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 221 A C 1.973 179.512 177.584 -0.076 0.000 1.175 221 A CA 1.819 53.772 52.037 -0.140 0.000 0.627 221 A CB -0.580 18.243 19.000 -0.296 0.000 0.815 221 A HN 0.456 nan 8.150 nan 0.000 0.443 222 E N -0.837 119.332 120.200 -0.051 0.000 2.077 222 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 222 E C 2.076 178.707 176.600 0.053 0.000 0.989 222 E CA 2.212 58.624 56.400 0.020 0.000 0.800 222 E CB -0.764 28.986 29.700 0.083 0.000 0.746 222 E HN 0.707 nan 8.360 nan 0.000 0.452 223 Y N 0.853 121.192 120.300 0.065 0.000 2.128 223 Y HA -0.128 4.420 4.550 -0.002 0.000 0.284 223 Y C 2.432 178.364 175.900 0.053 0.000 1.154 223 Y CA 1.984 60.130 58.100 0.076 0.000 1.149 223 Y CB -0.884 37.646 38.460 0.117 0.000 0.976 223 Y HN 0.103 nan 8.280 nan 0.000 0.505 224 I N 0.799 121.391 120.570 0.037 0.000 2.163 224 I HA -0.330 3.839 4.170 -0.002 0.000 0.243 224 I C 3.014 179.146 176.117 0.025 0.000 1.085 224 I CA 1.468 62.784 61.300 0.026 0.000 1.347 224 I CB -0.774 37.232 38.000 0.010 0.000 1.044 224 I HN 0.457 nan 8.210 nan 0.000 0.408 225 A N 0.666 123.499 122.820 0.022 0.000 2.024 225 A HA -0.217 4.101 4.320 -0.002 0.000 0.220 225 A C 2.022 179.634 177.584 0.046 0.000 1.164 225 A CA 1.785 53.842 52.037 0.034 0.000 0.643 225 A CB -0.654 18.368 19.000 0.037 0.000 0.806 225 A HN 0.443 nan 8.150 nan 0.000 0.451 226 N N 0.159 118.888 118.700 0.048 0.000 2.396 226 N HA -0.097 4.642 4.740 -0.002 0.000 0.180 226 N C 1.818 177.347 175.510 0.031 0.000 1.028 226 N CA 1.380 54.459 53.050 0.048 0.000 0.893 226 N CB -0.175 38.343 38.487 0.052 0.000 0.967 226 N HN 0.633 nan 8.380 nan 0.000 0.440 227 S N -0.979 114.736 115.700 0.025 0.000 2.607 227 S HA 0.149 4.618 4.470 -0.002 0.000 0.224 227 S C 1.407 176.014 174.600 0.013 0.000 0.969 227 S CA 0.908 59.115 58.200 0.013 0.000 0.927 227 S CB 0.150 63.356 63.200 0.011 0.000 0.772 227 S HN 0.389 nan 8.310 nan 0.000 0.533 228 G N 0.865 109.679 108.800 0.024 0.000 2.195 228 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.224 228 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.224 228 G C -0.161 174.756 174.900 0.028 0.000 0.990 228 G CA -0.053 45.063 45.100 0.027 0.000 0.639 228 G HN 0.649 nan 8.290 nan 0.000 0.514 229 N N 0.718 119.433 118.700 0.026 0.000 2.425 229 N HA 0.608 5.346 4.740 -0.002 0.000 0.268 229 N C 0.653 176.177 175.510 0.024 0.000 0.991 229 N CA 0.404 53.469 53.050 0.025 0.000 0.931 229 N CB 1.296 39.798 38.487 0.025 0.000 1.130 229 N HN 0.016 nan 8.380 nan 0.000 0.493 230 T N 2.224 116.792 114.554 0.024 0.000 3.132 230 T HA 0.180 4.529 4.350 -0.002 0.000 0.274 230 T C 0.093 174.795 174.700 0.003 0.000 1.011 230 T CA -0.140 61.974 62.100 0.023 0.000 0.899 230 T CB 0.070 68.969 68.868 0.052 0.000 1.089 230 T HN 0.386 nan 8.240 nan 0.000 0.543 231 K N 2.318 122.716 120.400 -0.004 0.000 2.278 231 K HA 0.362 4.681 4.320 -0.002 0.000 0.237 231 K C -0.628 175.954 176.600 -0.030 0.000 1.229 231 K CA 0.119 56.394 56.287 -0.020 0.000 1.155 231 K CB -0.247 32.242 32.500 -0.019 0.000 1.590 231 K HN 0.369 nan 8.250 nan 0.000 0.290 232 I N 2.949 123.491 120.570 -0.047 0.000 2.362 232 I HA 0.315 4.484 4.170 -0.002 0.000 0.289 232 I C -0.160 175.911 176.117 -0.077 0.000 0.994 232 I CA -0.803 60.460 61.300 -0.062 0.000 1.158 232 I CB 1.385 39.334 38.000 -0.086 0.000 1.315 232 I HN 0.216 nan 8.210 nan 0.000 0.451 233 I N 7.082 127.620 120.570 -0.052 0.000 2.339 233 I HA 0.353 4.522 4.170 -0.002 0.000 0.290 233 I C -0.219 175.894 176.117 -0.008 0.000 0.994 233 I CA -0.514 60.764 61.300 -0.038 0.000 1.191 233 I CB 1.100 39.085 38.000 -0.025 0.000 1.343 233 I HN 0.324 nan 8.210 nan 0.000 0.458 234 L N 5.812 127.032 121.223 -0.005 0.000 2.357 234 L HA 0.512 4.851 4.340 -0.002 0.000 0.273 234 L C -0.340 176.635 176.870 0.174 0.000 1.080 234 L CA -0.513 54.373 54.840 0.077 0.000 0.803 234 L CB 1.698 43.709 42.059 -0.079 0.000 1.174 234 L HN 0.627 nan 8.230 nan 0.000 0.443 235 C N 2.486 121.959 119.300 0.289 0.000 2.516 235 C HA 0.402 4.861 4.460 -0.002 0.000 0.338 235 C C -0.227 174.829 174.990 0.111 0.000 1.132 235 C CA -0.629 58.486 59.018 0.161 0.000 1.310 235 C CB 1.124 28.912 27.740 0.081 0.000 1.898 235 C HN 0.887 nan 8.230 nan 0.000 0.452 236 E N 3.886 124.141 120.200 0.092 0.000 2.289 236 E HA 0.515 4.864 4.350 -0.002 0.000 0.278 236 E C 0.559 177.165 176.600 0.010 0.000 1.032 236 E CA 0.018 56.428 56.400 0.017 0.000 0.854 236 E CB 0.468 30.203 29.700 0.059 0.000 1.046 236 E HN 0.737 nan 8.360 nan 0.000 0.409 237 R N 3.039 123.529 120.500 -0.017 0.000 2.592 237 R HA 0.484 4.823 4.340 -0.002 0.000 0.439 237 R C 0.153 176.505 176.300 0.087 0.000 0.995 237 R CA -0.317 55.811 56.100 0.045 0.000 1.141 237 R CB 0.172 30.486 30.300 0.023 0.000 1.495 237 R HN 0.668 nan 8.270 nan 0.000 0.579 238 G N 1.515 110.338 108.800 0.040 0.000 2.699 238 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.686 238 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.686 238 G C -0.525 174.407 174.900 0.053 0.000 1.301 238 G CA -0.399 44.725 45.100 0.041 0.000 0.816 238 G HN 0.424 nan 8.290 nan 0.000 0.595 239 I N -2.492 118.104 120.570 0.044 0.000 2.892 239 I HA 0.850 5.019 4.170 -0.002 0.000 0.306 239 I C 0.187 176.347 176.117 0.072 0.000 1.078 239 I CA -1.557 59.794 61.300 0.084 0.000 1.032 239 I CB 2.203 40.232 38.000 0.048 0.000 1.229 239 I HN 0.803 nan 8.210 nan 0.000 0.435 240 R N 2.440 123.028 120.500 0.147 0.000 2.389 240 R HA 0.509 4.848 4.340 -0.002 0.000 0.295 240 R C -0.258 176.067 176.300 0.042 0.000 1.075 240 R CA 0.406 56.547 56.100 0.068 0.000 1.005 240 R CB 0.745 31.131 30.300 0.144 0.000 0.987 240 R HN 1.006 nan 8.270 nan 0.000 0.452 241 T N 0.607 115.142 114.554 -0.030 0.000 2.626 241 T HA 0.271 4.620 4.350 -0.002 0.000 0.279 241 T C 0.783 175.464 174.700 -0.031 0.000 0.983 241 T CA -0.633 61.438 62.100 -0.047 0.000 1.059 241 T CB 0.267 69.000 68.868 -0.226 0.000 1.396 241 T HN 0.503 nan 8.240 nan 0.000 0.519 242 F N -0.311 119.643 119.950 0.007 0.000 2.558 242 F HA 0.439 4.965 4.527 -0.002 0.000 0.298 242 F C 0.836 176.633 175.800 -0.007 0.000 1.119 242 F CA -0.560 57.441 58.000 0.001 0.000 1.451 242 F CB -0.604 38.398 39.000 0.005 0.000 1.091 242 F HN 0.279 nan 8.300 nan 0.000 0.563 243 E N 1.757 121.661 120.200 -0.494 0.000 2.422 243 E HA 0.050 4.399 4.350 -0.002 0.000 0.260 243 E C 0.640 177.168 176.600 -0.120 0.000 1.108 243 E CA 0.183 56.400 56.400 -0.305 0.000 0.943 243 E CB 0.656 30.139 29.700 -0.362 0.000 0.961 243 E HN 0.236 nan 8.360 nan 0.000 0.443 244 K N 0.172 120.529 120.400 -0.072 0.000 2.529 244 K HA 0.207 4.525 4.320 -0.002 0.000 0.215 244 K C 1.108 177.676 176.600 -0.054 0.000 1.286 244 K CA 0.419 56.677 56.287 -0.049 0.000 0.997 244 K CB 0.747 33.239 32.500 -0.014 0.000 1.063 244 K HN 0.347 nan 8.250 nan 0.000 0.590 245 A N 1.722 124.508 122.820 -0.056 0.000 2.119 245 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 245 A C 1.012 178.560 177.584 -0.061 0.000 1.153 245 A CA 1.136 53.144 52.037 -0.049 0.000 0.692 245 A CB -0.314 18.663 19.000 -0.039 0.000 0.799 245 A HN 0.304 nan 8.150 nan 0.000 0.458 246 T N -4.943 109.563 114.554 -0.079 0.000 2.916 246 T HA 0.510 4.859 4.350 -0.002 0.000 0.292 246 T C 0.634 175.266 174.700 -0.113 0.000 1.055 246 T CA -0.583 61.464 62.100 -0.088 0.000 1.009 246 T CB 1.974 70.792 68.868 -0.083 0.000 1.118 246 T HN 0.196 nan 8.240 nan 0.000 0.497 247 R N 1.060 121.477 120.500 -0.138 0.000 2.088 247 R HA -0.039 4.299 4.340 -0.002 0.000 0.232 247 R C 0.111 176.305 176.300 -0.177 0.000 1.136 247 R CA 1.636 57.623 56.100 -0.187 0.000 0.926 247 R CB -0.270 29.858 30.300 -0.287 0.000 0.837 247 R HN 0.769 nan 8.270 nan 0.000 0.429 248 N N -1.822 116.790 118.700 -0.147 0.000 2.653 248 N HA 0.216 4.954 4.740 -0.002 0.000 0.294 248 N C -1.531 173.932 175.510 -0.078 0.000 1.305 248 N CA -0.610 52.384 53.050 -0.095 0.000 0.827 248 N CB 1.965 40.435 38.487 -0.028 0.000 1.415 248 N HN -0.151 nan 8.380 nan 0.000 0.546 249 T N 1.420 115.937 114.554 -0.062 0.000 2.832 249 T HA 0.243 4.592 4.350 -0.002 0.000 0.313 249 T C -0.430 174.253 174.700 -0.027 0.000 1.035 249 T CA -0.477 61.585 62.100 -0.064 0.000 0.950 249 T CB -0.027 68.784 68.868 -0.096 0.000 0.984 249 T HN 0.242 nan 8.240 nan 0.000 0.486 250 L N 4.076 125.289 121.223 -0.017 0.000 2.628 250 L HA 0.104 4.443 4.340 -0.002 0.000 0.274 250 L C 0.271 177.143 176.870 0.004 0.000 1.209 250 L CA 0.235 55.077 54.840 0.004 0.000 0.930 250 L CB 0.066 42.132 42.059 0.012 0.000 1.183 250 L HN 0.460 nan 8.230 nan 0.000 0.492 251 D N 4.554 124.961 120.400 0.012 0.000 2.500 251 D HA 0.045 4.684 4.640 -0.002 0.000 0.219 251 D C 1.100 177.415 176.300 0.026 0.000 1.137 251 D CA -0.202 53.808 54.000 0.016 0.000 0.946 251 D CB 0.229 41.040 40.800 0.019 0.000 1.022 251 D HN 0.569 nan 8.370 nan 0.000 0.518 252 I N 2.303 122.887 120.570 0.023 0.000 2.361 252 I HA -0.202 3.967 4.170 -0.002 0.000 0.251 252 I C 2.044 178.178 176.117 0.029 0.000 1.133 252 I CA 1.323 62.639 61.300 0.027 0.000 1.413 252 I CB -0.172 37.840 38.000 0.020 0.000 1.073 252 I HN 0.396 nan 8.210 nan 0.000 0.424 253 S N 0.382 116.099 115.700 0.029 0.000 2.481 253 S HA 0.025 4.494 4.470 -0.002 0.000 0.231 253 S C 2.196 176.821 174.600 0.041 0.000 0.996 253 S CA 0.538 58.757 58.200 0.031 0.000 0.942 253 S CB -0.815 62.403 63.200 0.030 0.000 0.768 253 S HN 0.441 nan 8.310 nan 0.000 0.520 254 A N 1.715 124.564 122.820 0.049 0.000 1.978 254 A HA 0.035 4.354 4.320 -0.002 0.000 0.220 254 A C 2.290 179.915 177.584 0.068 0.000 1.170 254 A CA 1.618 53.696 52.037 0.068 0.000 0.636 254 A CB -1.022 18.028 19.000 0.083 0.000 0.810 254 A HN 0.444 nan 8.150 nan 0.000 0.448 255 V N 1.061 121.008 119.914 0.054 0.000 2.223 255 V HA -0.152 3.967 4.120 -0.002 0.000 0.244 255 V C -0.011 176.098 176.094 0.024 0.000 1.045 255 V CA 2.370 64.695 62.300 0.041 0.000 1.000 255 V CB -1.609 30.230 31.823 0.026 0.000 0.635 255 V HN 0.447 nan 8.190 nan 0.000 0.445 256 P HA -0.124 nan 4.420 nan 0.000 0.218 256 P C 1.826 179.145 177.300 0.031 0.000 1.149 256 P CA 1.596 64.707 63.100 0.018 0.000 0.817 256 P CB -0.018 31.692 31.700 0.017 0.000 0.785 257 I N -0.611 119.981 120.570 0.038 0.000 2.202 257 I HA -0.201 3.968 4.170 -0.002 0.000 0.242 257 I C 2.623 178.765 176.117 0.043 0.000 1.091 257 I CA 1.346 62.673 61.300 0.045 0.000 1.368 257 I CB -0.505 37.526 38.000 0.052 0.000 1.058 257 I HN -0.178 nan 8.210 nan 0.000 0.410 258 I N 0.203 120.795 120.570 0.037 0.000 2.315 258 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 258 I C 2.688 178.817 176.117 0.021 0.000 1.117 258 I CA 1.114 62.420 61.300 0.009 0.000 1.404 258 I CB -0.371 37.632 38.000 0.005 0.000 1.071 258 I HN 0.134 nan 8.210 nan 0.000 0.419 259 R N 0.658 121.186 120.500 0.045 0.000 2.105 259 R HA -0.226 4.113 4.340 -0.002 0.000 0.239 259 R C 2.294 178.640 176.300 0.076 0.000 1.135 259 R CA 1.537 57.682 56.100 0.077 0.000 0.967 259 R CB -0.181 30.149 30.300 0.052 0.000 0.861 259 R HN 0.304 nan 8.270 nan 0.000 0.442 260 K N 0.171 120.607 120.400 0.061 0.000 2.098 260 K HA -0.135 4.184 4.320 -0.002 0.000 0.203 260 K C 1.888 178.535 176.600 0.078 0.000 1.051 260 K CA 1.105 57.432 56.287 0.067 0.000 0.957 260 K CB 0.189 32.722 32.500 0.056 0.000 0.738 260 K HN -0.108 nan 8.250 nan 0.000 0.447 261 E N 0.394 120.637 120.200 0.072 0.000 2.208 261 E HA -0.016 4.333 4.350 -0.002 0.000 0.193 261 E C -0.146 176.508 176.600 0.090 0.000 0.988 261 E CA 0.364 56.823 56.400 0.099 0.000 0.828 261 E CB 0.328 30.090 29.700 0.103 0.000 0.763 261 E HN 0.110 nan 8.360 nan 0.000 0.478 262 S N -1.876 113.837 115.700 0.022 0.000 2.599 262 S HA 0.317 4.786 4.470 -0.002 0.000 0.287 262 S C 0.033 174.616 174.600 -0.028 0.000 1.105 262 S CA -0.432 57.724 58.200 -0.072 0.000 0.899 262 S CB 0.631 63.695 63.200 -0.226 0.000 1.100 262 S HN 0.407 nan 8.310 nan 0.000 0.482 263 H N 2.288 121.359 119.070 0.002 0.000 2.575 263 H HA 0.494 5.049 4.556 -0.002 0.000 0.267 263 H C 0.213 175.500 175.328 -0.069 0.000 0.966 263 H CA -0.300 55.745 56.048 -0.005 0.000 1.165 263 H CB -0.313 29.448 29.762 -0.001 0.000 1.433 263 H HN 0.289 nan 8.280 nan 0.000 0.544 264 L N 3.095 124.116 121.223 -0.336 0.000 2.439 264 L HA 0.242 4.581 4.340 -0.002 0.000 0.269 264 L C -1.911 174.890 176.870 -0.115 0.000 1.179 264 L CA -2.196 52.511 54.840 -0.222 0.000 0.828 264 L CB 0.490 42.364 42.059 -0.308 0.000 1.106 264 L HN 0.162 nan 8.230 nan 0.000 0.467 265 P HA 0.140 nan 4.420 nan 0.000 0.271 265 P C -0.885 176.480 177.300 0.109 0.000 1.216 265 P CA -0.144 62.861 63.100 -0.159 0.000 0.776 265 P CB 1.474 33.027 31.700 -0.244 0.000 0.881 266 I N 3.387 124.210 120.570 0.421 0.000 2.478 266 I HA 0.309 4.478 4.170 -0.002 0.000 0.287 266 I C -1.082 175.140 176.117 0.175 0.000 1.042 266 I CA -1.096 60.332 61.300 0.214 0.000 1.067 266 I CB 0.951 39.041 38.000 0.151 0.000 1.233 266 I HN 0.187 nan 8.210 nan 0.000 0.431 267 L N 6.609 127.902 121.223 0.117 0.000 2.376 267 L HA 0.741 5.080 4.340 -0.002 0.000 0.267 267 L C -0.692 176.223 176.870 0.075 0.000 1.035 267 L CA -1.287 53.594 54.840 0.068 0.000 0.800 267 L CB 1.695 43.770 42.059 0.028 0.000 1.290 267 L HN 0.250 nan 8.230 nan 0.000 0.462 268 V N -0.277 119.675 119.914 0.063 0.000 2.680 268 V HA 0.254 4.373 4.120 -0.002 0.000 0.309 268 V C -0.888 175.247 176.094 0.069 0.000 1.052 268 V CA -0.533 61.811 62.300 0.073 0.000 0.908 268 V CB 2.060 33.938 31.823 0.091 0.000 1.001 268 V HN 0.653 nan 8.190 nan 0.000 0.431 269 D N 6.184 126.625 120.400 0.068 0.000 2.467 269 D HA 0.323 4.962 4.640 -0.002 0.000 0.220 269 D C -1.582 174.776 176.300 0.096 0.000 1.103 269 D CA -1.995 52.052 54.000 0.079 0.000 0.886 269 D CB 2.058 42.899 40.800 0.067 0.000 1.025 269 D HN 0.237 nan 8.370 nan 0.000 0.514 270 P HA -0.037 nan 4.420 nan 0.000 0.225 270 P C 1.016 178.368 177.300 0.087 0.000 1.156 270 P CA 0.379 63.534 63.100 0.091 0.000 0.787 270 P CB 0.588 32.351 31.700 0.104 0.000 0.802 271 S N -0.659 115.104 115.700 0.106 0.000 2.362 271 S HA -0.115 4.354 4.470 -0.002 0.000 0.221 271 S C 2.003 176.656 174.600 0.089 0.000 1.032 271 S CA 0.969 59.228 58.200 0.098 0.000 0.973 271 S CB -1.149 62.118 63.200 0.112 0.000 0.849 271 S HN 0.299 nan 8.310 nan 0.000 0.465 272 H N 2.102 121.186 119.070 0.023 0.000 2.363 272 H HA -0.019 4.536 4.556 -0.002 0.000 0.301 272 H C 2.348 177.674 175.328 -0.004 0.000 1.074 272 H CA 1.855 57.907 56.048 0.007 0.000 1.354 272 H CB -0.247 29.521 29.762 0.009 0.000 1.397 272 H HN 0.410 nan 8.280 nan 0.000 0.516 273 S N -0.849 114.905 115.700 0.089 0.000 2.351 273 S HA -0.146 4.323 4.470 -0.002 0.000 0.220 273 S C 2.503 177.075 174.600 -0.046 0.000 1.035 273 S CA 1.138 59.350 58.200 0.021 0.000 1.031 273 S CB -1.235 61.994 63.200 0.049 0.000 0.928 273 S HN 0.548 nan 8.310 nan 0.000 0.433 274 G N 0.896 109.683 108.800 -0.022 0.000 2.404 274 G HA2 0.290 4.248 3.960 -0.002 0.000 0.215 274 G HA3 0.290 4.248 3.960 -0.002 0.000 0.215 274 G C 1.347 176.209 174.900 -0.063 0.000 1.174 274 G CA 0.546 45.626 45.100 -0.033 0.000 0.780 274 G HN 1.638 nan 8.290 nan 0.000 0.537 275 G N -1.019 107.737 108.800 -0.074 0.000 2.162 275 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.260 275 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.260 275 G C 0.405 175.272 174.900 -0.055 0.000 0.976 275 G CA 0.597 45.639 45.100 -0.097 0.000 0.655 275 G HN 0.735 nan 8.290 nan 0.000 0.533 276 R N -0.900 119.583 120.500 -0.029 0.000 2.575 276 R HA 0.539 4.878 4.340 -0.002 0.000 0.293 276 R C 1.286 177.589 176.300 0.004 0.000 0.983 276 R CA -0.629 55.461 56.100 -0.016 0.000 0.887 276 R CB 1.031 31.319 30.300 -0.019 0.000 1.184 276 R HN 0.142 nan 8.270 nan 0.000 0.445 277 R N 1.461 121.966 120.500 0.009 0.000 2.119 277 R HA -0.200 4.138 4.340 -0.002 0.000 0.246 277 R C 0.755 177.074 176.300 0.031 0.000 1.146 277 R CA 2.552 58.667 56.100 0.026 0.000 0.962 277 R CB 0.035 30.346 30.300 0.019 0.000 0.863 277 R HN 0.670 nan 8.270 nan 0.000 0.442 278 D N -0.491 119.920 120.400 0.018 0.000 2.363 278 D HA -0.097 4.542 4.640 -0.002 0.000 0.226 278 D C 1.484 177.795 176.300 0.018 0.000 1.020 278 D CA 0.568 54.579 54.000 0.018 0.000 0.892 278 D CB -0.014 40.791 40.800 0.009 0.000 0.900 278 D HN 0.390 nan 8.370 nan 0.000 0.531 279 L N -0.250 120.984 121.223 0.019 0.000 2.638 279 L HA 0.135 4.474 4.340 -0.002 0.000 0.232 279 L C 2.017 178.906 176.870 0.032 0.000 1.099 279 L CA -0.086 54.765 54.840 0.018 0.000 0.883 279 L CB 0.378 42.441 42.059 0.007 0.000 1.136 279 L HN -0.105 nan 8.230 nan 0.000 0.492 280 V N 0.736 120.678 119.914 0.047 0.000 2.255 280 V HA -0.330 3.789 4.120 -0.002 0.000 0.247 280 V C 2.336 178.470 176.094 0.067 0.000 1.051 280 V CA 2.096 64.438 62.300 0.070 0.000 1.018 280 V CB -0.311 31.570 31.823 0.097 0.000 0.641 280 V HN 0.320 nan 8.190 nan 0.000 0.445 281 I N -0.042 120.560 120.570 0.055 0.000 2.179 281 I HA -0.140 4.029 4.170 -0.002 0.000 0.242 281 I C -0.070 176.062 176.117 0.025 0.000 1.088 281 I CA 1.617 62.940 61.300 0.038 0.000 1.357 281 I CB -1.600 36.416 38.000 0.027 0.000 1.051 281 I HN 0.365 nan 8.210 nan 0.000 0.409 282 P HA -0.155 nan 4.420 nan 0.000 0.215 282 P C 1.964 179.274 177.300 0.018 0.000 1.153 282 P CA 1.493 64.600 63.100 0.012 0.000 0.853 282 P CB -0.010 31.696 31.700 0.010 0.000 0.788 283 L N -1.346 119.895 121.223 0.029 0.000 2.141 283 L HA -0.116 4.222 4.340 -0.002 0.000 0.209 283 L C 2.328 179.232 176.870 0.057 0.000 1.094 283 L CA 1.322 56.185 54.840 0.038 0.000 0.763 283 L CB -0.916 41.168 42.059 0.042 0.000 0.908 283 L HN -0.000 nan 8.230 nan 0.000 0.437 284 S N -0.429 115.311 115.700 0.068 0.000 2.383 284 S HA -0.099 4.369 4.470 -0.002 0.000 0.227 284 S C 2.051 176.679 174.600 0.045 0.000 1.026 284 S CA 0.908 59.168 58.200 0.101 0.000 0.981 284 S CB -0.110 63.160 63.200 0.115 0.000 0.818 284 S HN 0.356 nan 8.310 nan 0.000 0.472 285 R N 1.138 121.639 120.500 0.002 0.000 2.091 285 R HA -0.048 4.290 4.340 -0.002 0.000 0.238 285 R C 2.520 178.797 176.300 -0.037 0.000 1.136 285 R CA 1.367 57.441 56.100 -0.043 0.000 0.959 285 R CB -0.495 29.784 30.300 -0.035 0.000 0.856 285 R HN 0.403 nan 8.270 nan 0.000 0.437 286 A N 1.081 123.898 122.820 -0.005 0.000 1.969 286 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 286 A C 2.327 179.920 177.584 0.015 0.000 1.169 286 A CA 1.457 53.494 52.037 0.000 0.000 0.635 286 A CB -0.431 18.576 19.000 0.010 0.000 0.810 286 A HN 0.394 nan 8.150 nan 0.000 0.445 287 A N 0.012 122.861 122.820 0.049 0.000 1.845 287 A HA -0.118 4.201 4.320 -0.002 0.000 0.215 287 A C 2.187 179.831 177.584 0.100 0.000 1.195 287 A CA 1.565 53.665 52.037 0.106 0.000 0.616 287 A CB -0.649 18.468 19.000 0.194 0.000 0.832 287 A HN 0.591 nan 8.150 nan 0.000 0.443 288 I N -0.797 119.772 120.570 -0.001 0.000 2.394 288 I HA -0.161 4.008 4.170 -0.002 0.000 0.251 288 I C 2.554 178.585 176.117 -0.145 0.000 1.136 288 I CA 1.152 62.317 61.300 -0.225 0.000 1.425 288 I CB -0.093 37.366 38.000 -0.902 0.000 1.079 288 I HN 0.332 nan 8.210 nan 0.000 0.425 289 A N -0.355 122.402 122.820 -0.104 0.000 1.930 289 A HA -0.147 4.171 4.320 -0.002 0.000 0.217 289 A C 2.323 179.883 177.584 -0.041 0.000 1.175 289 A CA 1.597 53.591 52.037 -0.073 0.000 0.627 289 A CB -0.862 18.103 19.000 -0.058 0.000 0.815 289 A HN 0.342 nan 8.150 nan 0.000 0.443 290 V N -1.022 118.879 119.914 -0.021 0.000 3.129 290 V HA 0.319 4.438 4.120 -0.002 0.000 0.259 290 V C 1.389 177.472 176.094 -0.018 0.000 1.116 290 V CA 1.670 63.964 62.300 -0.010 0.000 1.127 290 V CB 0.041 31.867 31.823 0.004 0.000 0.742 290 V HN 1.225 nan 8.190 nan 0.000 0.474 291 G N -0.609 108.177 108.800 -0.022 0.000 2.145 291 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.145 291 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.145 291 G C 0.173 175.001 174.900 -0.119 0.000 1.017 291 G CA 0.035 45.101 45.100 -0.055 0.000 0.682 291 G HN 1.129 nan 8.290 nan 0.000 0.504 292 A N 0.028 122.842 122.820 -0.010 0.000 2.425 292 A HA 0.550 4.869 4.320 -0.002 0.000 0.242 292 A C 1.109 178.699 177.584 0.010 0.000 1.077 292 A CA 0.349 52.378 52.037 -0.012 0.000 0.781 292 A CB 0.106 19.185 19.000 0.132 0.000 1.020 292 A HN 0.457 nan 8.150 nan 0.000 0.494 293 H N 0.760 119.902 119.070 0.121 0.000 2.547 293 H HA 0.267 4.821 4.556 -0.002 0.000 0.266 293 H C 1.076 176.329 175.328 -0.124 0.000 0.988 293 H CA 1.076 57.175 56.048 0.085 0.000 1.147 293 H CB 0.106 29.899 29.762 0.052 0.000 1.365 293 H HN 0.930 nan 8.280 nan 0.000 0.589 294 G N 0.441 109.085 108.800 -0.261 0.000 2.327 294 G HA2 0.325 4.284 3.960 -0.002 0.000 0.291 294 G HA3 0.325 4.284 3.960 -0.002 0.000 0.291 294 G C -1.473 173.115 174.900 -0.521 0.000 1.290 294 G CA -0.464 44.059 45.100 -0.962 0.000 0.857 294 G HN 0.166 nan 8.290 nan 0.000 0.520 295 I N -2.034 118.267 120.570 -0.447 0.000 2.865 295 I HA 0.844 5.013 4.170 -0.002 0.000 0.302 295 I C -1.047 175.057 176.117 -0.022 0.000 1.140 295 I CA -1.361 59.890 61.300 -0.082 0.000 1.021 295 I CB 2.565 40.620 38.000 0.092 0.000 1.233 295 I HN 0.661 nan 8.210 nan 0.000 0.427 296 I N 5.285 125.878 120.570 0.038 0.000 2.382 296 I HA 0.592 4.761 4.170 -0.002 0.000 0.286 296 I C -1.381 174.796 176.117 0.100 0.000 1.002 296 I CA -0.661 60.674 61.300 0.059 0.000 1.135 296 I CB 1.400 39.422 38.000 0.037 0.000 1.288 296 I HN 0.448 nan 8.210 nan 0.000 0.448 297 V N 6.739 126.734 119.914 0.135 0.000 2.604 297 V HA 0.374 4.493 4.120 -0.002 0.000 0.305 297 V C -0.346 175.820 176.094 0.120 0.000 1.043 297 V CA -0.741 61.666 62.300 0.178 0.000 0.888 297 V CB 1.936 33.963 31.823 0.340 0.000 0.995 297 V HN 0.659 nan 8.190 nan 0.000 0.429 298 E N 2.872 123.141 120.200 0.115 0.000 2.194 298 E HA 0.531 4.880 4.350 -0.002 0.000 0.284 298 E C -1.104 175.550 176.600 0.089 0.000 1.035 298 E CA -0.241 56.211 56.400 0.086 0.000 0.836 298 E CB 1.791 31.546 29.700 0.091 0.000 1.070 298 E HN 0.459 nan 8.360 nan 0.000 0.401 299 V N 3.389 123.328 119.914 0.042 0.000 2.823 299 V HA 0.391 4.510 4.120 -0.002 0.000 0.312 299 V C -0.400 175.774 176.094 0.133 0.000 1.072 299 V CA -0.872 61.459 62.300 0.052 0.000 0.937 299 V CB 1.991 33.715 31.823 -0.164 0.000 1.013 299 V HN 0.685 nan 8.190 nan 0.000 0.430 300 H N 4.705 123.789 119.070 0.024 0.000 3.029 300 H HA 0.341 4.896 4.556 -0.002 0.000 0.358 300 H C -2.397 172.766 175.328 -0.275 0.000 1.129 300 H CA -1.363 54.655 56.048 -0.049 0.000 1.230 300 H CB 3.523 33.255 29.762 -0.051 0.000 1.827 300 H HN 0.357 nan 8.280 nan 0.000 0.530 301 P HA -0.093 nan 4.420 nan 0.000 0.215 301 P C -0.449 176.583 177.300 -0.446 0.000 1.153 301 P CA 1.237 63.713 63.100 -1.040 0.000 0.853 301 P CB 0.714 31.937 31.700 -0.795 0.000 0.788 302 E N -0.928 119.309 120.200 0.062 0.000 2.873 302 E HA 0.205 4.553 4.350 -0.002 0.000 0.232 302 E C -2.225 174.389 176.600 0.023 0.000 1.123 302 E CA -1.911 54.517 56.400 0.047 0.000 0.809 302 E CB 1.232 30.930 29.700 -0.003 0.000 1.366 302 E HN 0.094 nan 8.360 nan 0.000 0.400 303 P HA -0.224 nan 4.420 nan 0.000 0.217 303 P C 0.849 178.020 177.300 -0.215 0.000 1.148 303 P CA 1.270 64.245 63.100 -0.208 0.000 0.828 303 P CB 0.322 31.974 31.700 -0.079 0.000 0.783 304 E N -0.422 119.698 120.200 -0.133 0.000 2.204 304 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 304 E C 1.250 177.778 176.600 -0.119 0.000 0.989 304 E CA 0.867 57.203 56.400 -0.106 0.000 0.824 304 E CB -0.226 29.431 29.700 -0.072 0.000 0.756 304 E HN 0.385 nan 8.360 nan 0.000 0.477 305 K N 0.376 120.693 120.400 -0.138 0.000 2.387 305 K HA 0.232 4.551 4.320 -0.002 0.000 0.198 305 K C 0.079 176.585 176.600 -0.157 0.000 1.022 305 K CA -0.327 55.895 56.287 -0.108 0.000 1.128 305 K CB 1.004 33.474 32.500 -0.050 0.000 0.853 305 K HN -0.050 nan 8.250 nan 0.000 0.523 306 A N 0.981 123.612 122.820 -0.315 0.000 2.440 306 A HA 0.116 4.435 4.320 -0.002 0.000 0.251 306 A C 0.972 178.475 177.584 -0.134 0.000 1.089 306 A CA -0.273 51.548 52.037 -0.360 0.000 0.779 306 A CB 0.219 18.883 19.000 -0.561 0.000 1.022 306 A HN 0.164 nan 8.150 nan 0.000 0.492 307 L N 2.062 123.256 121.223 -0.048 0.000 2.093 307 L HA -0.028 4.310 4.340 -0.002 0.000 0.208 307 L C 1.465 178.369 176.870 0.056 0.000 1.085 307 L CA 2.228 57.057 54.840 -0.018 0.000 0.755 307 L CB -0.569 41.442 42.059 -0.080 0.000 0.904 307 L HN 0.817 nan 8.230 nan 0.000 0.435 308 S N -2.456 113.302 115.700 0.097 0.000 2.538 308 S HA 0.492 4.961 4.470 -0.002 0.000 0.288 308 S C -0.352 174.269 174.600 0.036 0.000 1.108 308 S CA -0.816 57.440 58.200 0.093 0.000 0.971 308 S CB 2.000 65.295 63.200 0.157 0.000 1.041 308 S HN 0.182 nan 8.310 nan 0.000 0.483 309 D N 1.102 121.515 120.400 0.021 0.000 2.772 309 D HA -0.126 4.513 4.640 -0.002 0.000 0.233 309 D C 1.167 177.454 176.300 -0.021 0.000 1.143 309 D CA 1.454 55.461 54.000 0.011 0.000 0.700 309 D CB -1.323 39.504 40.800 0.045 0.000 1.076 309 D HN 0.844 nan 8.370 nan 0.000 0.430 310 G N 0.267 109.031 108.800 -0.061 0.000 2.422 310 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.218 310 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.218 310 G C 1.359 176.218 174.900 -0.068 0.000 1.140 310 G CA 0.984 46.018 45.100 -0.110 0.000 0.775 310 G HN 0.429 nan 8.290 nan 0.000 0.545 311 K N 0.761 121.133 120.400 -0.046 0.000 2.147 311 K HA -0.134 4.185 4.320 -0.002 0.000 0.205 311 K C 2.391 178.980 176.600 -0.020 0.000 1.049 311 K CA 1.599 57.865 56.287 -0.035 0.000 0.936 311 K CB -0.082 32.397 32.500 -0.035 0.000 0.722 311 K HN 0.606 nan 8.250 nan 0.000 0.446 312 Q N -0.709 119.085 119.800 -0.010 0.000 2.281 312 Q HA 0.176 4.515 4.340 -0.002 0.000 0.215 312 Q C -0.261 175.762 176.000 0.038 0.000 0.867 312 Q CA -0.225 55.585 55.803 0.011 0.000 0.940 312 Q CB 0.653 29.395 28.738 0.007 0.000 1.111 312 Q HN -0.076 nan 8.270 nan 0.000 0.513 313 S N 1.768 117.486 115.700 0.030 0.000 2.531 313 S HA 0.300 4.769 4.470 -0.002 0.000 0.279 313 S C 0.120 174.764 174.600 0.074 0.000 1.305 313 S CA -0.484 57.752 58.200 0.060 0.000 1.058 313 S CB 0.592 63.821 63.200 0.048 0.000 0.899 313 S HN 0.268 nan 8.310 nan 0.000 0.493 314 L N 3.208 124.506 121.223 0.124 0.000 2.453 314 L HA 0.315 4.654 4.340 -0.002 0.000 0.261 314 L C 0.708 177.661 176.870 0.138 0.000 1.179 314 L CA -0.721 54.210 54.840 0.151 0.000 0.813 314 L CB 0.426 42.636 42.059 0.252 0.000 1.110 314 L HN 0.657 nan 8.230 nan 0.000 0.466 315 D N -0.345 120.122 120.400 0.113 0.000 2.529 315 D HA 0.110 4.749 4.640 -0.002 0.000 0.273 315 D C 0.883 177.287 176.300 0.173 0.000 1.197 315 D CA -0.453 53.576 54.000 0.047 0.000 1.070 315 D CB 0.436 41.206 40.800 -0.050 0.000 1.134 315 D HN 0.167 nan 8.370 nan 0.000 0.590 316 F N -0.383 119.421 119.950 -0.245 0.000 2.134 316 F HA -0.057 4.469 4.527 -0.002 0.000 0.299 316 F C 2.398 178.181 175.800 -0.028 0.000 1.097 316 F CA 1.080 58.748 58.000 -0.553 0.000 1.264 316 F CB -1.158 37.236 39.000 -1.010 0.000 1.001 316 F HN 0.409 nan 8.300 nan 0.000 0.479 317 E N 0.609 120.927 120.200 0.198 0.000 2.051 317 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 317 E C 2.329 179.049 176.600 0.200 0.000 0.991 317 E CA 1.108 57.621 56.400 0.188 0.000 0.799 317 E CB -0.480 29.284 29.700 0.107 0.000 0.748 317 E HN 0.350 nan 8.360 nan 0.000 0.449 318 L N -0.572 120.764 121.223 0.187 0.000 2.046 318 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 318 L C 2.275 179.283 176.870 0.230 0.000 1.077 318 L CA 1.066 56.009 54.840 0.172 0.000 0.747 318 L CB -0.402 41.745 42.059 0.147 0.000 0.896 318 L HN 0.201 nan 8.230 nan 0.000 0.432 319 F N 0.993 121.066 119.950 0.205 0.000 2.186 319 F HA -0.233 4.293 4.527 -0.002 0.000 0.299 319 F C 2.559 178.493 175.800 0.224 0.000 1.090 319 F CA 1.630 59.775 58.000 0.242 0.000 1.307 319 F CB -0.086 39.130 39.000 0.360 0.000 1.019 319 F HN -0.106 nan 8.300 nan 0.000 0.489 320 K N 0.473 121.087 120.400 0.357 0.000 2.097 320 K HA -0.249 4.070 4.320 -0.002 0.000 0.206 320 K C 2.206 178.810 176.600 0.006 0.000 1.049 320 K CA 1.789 58.171 56.287 0.158 0.000 0.933 320 K CB -0.351 32.306 32.500 0.262 0.000 0.717 320 K HN 0.449 nan 8.250 nan 0.000 0.442 321 E N 0.382 120.603 120.200 0.036 0.000 2.106 321 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 321 E C 2.050 178.612 176.600 -0.064 0.000 0.984 321 E CA 0.900 57.298 56.400 -0.003 0.000 0.806 321 E CB -0.075 29.640 29.700 0.026 0.000 0.750 321 E HN 0.303 nan 8.360 nan 0.000 0.458 322 L N 0.680 121.836 121.223 -0.112 0.000 1.990 322 L HA -0.207 4.132 4.340 -0.002 0.000 0.213 322 L C 2.311 179.048 176.870 -0.222 0.000 1.072 322 L CA 1.671 56.408 54.840 -0.172 0.000 0.755 322 L CB -0.566 41.340 42.059 -0.255 0.000 0.889 322 L HN 0.041 nan 8.230 nan 0.000 0.432 323 V N -0.263 119.438 119.914 -0.356 0.000 2.332 323 V HA -0.354 3.765 4.120 -0.002 0.000 0.248 323 V C 3.128 179.141 176.094 -0.135 0.000 1.055 323 V CA 2.339 64.481 62.300 -0.263 0.000 1.038 323 V CB -1.776 29.864 31.823 -0.305 0.000 0.651 323 V HN 0.734 nan 8.190 nan 0.000 0.450 324 Q N -0.147 119.585 119.800 -0.113 0.000 2.084 324 Q HA -0.297 4.041 4.340 -0.002 0.000 0.202 324 Q C 2.064 178.024 176.000 -0.067 0.000 0.978 324 Q CA 2.089 57.849 55.803 -0.071 0.000 0.844 324 Q CB -0.714 27.995 28.738 -0.049 0.000 0.898 324 Q HN 0.801 nan 8.270 nan 0.000 0.426 325 E N -0.471 119.686 120.200 -0.072 0.000 2.107 325 E HA -0.088 4.261 4.350 -0.002 0.000 0.191 325 E C 2.222 178.764 176.600 -0.097 0.000 0.982 325 E CA 1.057 57.414 56.400 -0.071 0.000 0.809 325 E CB -0.054 29.610 29.700 -0.060 0.000 0.756 325 E HN 0.492 nan 8.360 nan 0.000 0.459 326 M N 0.867 120.403 119.600 -0.108 0.000 2.108 326 M HA -0.162 4.317 4.480 -0.002 0.000 0.261 326 M C 1.954 178.169 176.300 -0.141 0.000 1.066 326 M CA 1.564 56.770 55.300 -0.156 0.000 1.107 326 M CB -0.740 31.820 32.600 -0.068 0.000 1.356 326 M HN -0.021 nan 8.290 nan 0.000 0.406 327 K N -0.193 120.159 120.400 -0.080 0.000 2.148 327 K HA -0.134 4.185 4.320 -0.002 0.000 0.204 327 K C 2.131 178.693 176.600 -0.063 0.000 1.050 327 K CA 0.933 57.188 56.287 -0.055 0.000 0.942 327 K CB -0.056 32.423 32.500 -0.036 0.000 0.724 327 K HN 0.262 nan 8.250 nan 0.000 0.446 328 K N 1.010 121.369 120.400 -0.068 0.000 2.103 328 K HA -0.046 4.273 4.320 -0.002 0.000 0.204 328 K C 1.974 178.530 176.600 -0.074 0.000 1.052 328 K CA 0.746 56.997 56.287 -0.060 0.000 0.945 328 K CB 0.127 32.595 32.500 -0.052 0.000 0.722 328 K HN 0.051 nan 8.250 nan 0.000 0.443 329 L N 0.221 121.382 121.223 -0.104 0.000 2.072 329 L HA -0.074 4.265 4.340 -0.002 0.000 0.205 329 L C 2.510 179.301 176.870 -0.131 0.000 1.079 329 L CA 0.961 55.728 54.840 -0.122 0.000 0.752 329 L CB -0.410 41.551 42.059 -0.163 0.000 0.906 329 L HN 0.223 nan 8.230 nan 0.000 0.436 330 A N 0.056 122.785 122.820 -0.151 0.000 1.948 330 A HA -0.270 4.049 4.320 -0.002 0.000 0.220 330 A C 1.837 179.378 177.584 -0.073 0.000 1.177 330 A CA 2.217 54.180 52.037 -0.123 0.000 0.636 330 A CB -0.560 18.384 19.000 -0.094 0.000 0.815 330 A HN 0.367 nan 8.150 nan 0.000 0.449 331 D N -0.159 120.205 120.400 -0.060 0.000 2.144 331 D HA 0.003 4.642 4.640 -0.002 0.000 0.200 331 D C 2.166 178.441 176.300 -0.043 0.000 0.978 331 D CA 1.492 55.466 54.000 -0.042 0.000 0.833 331 D CB -0.348 40.431 40.800 -0.035 0.000 0.961 331 D HN 0.449 nan 8.370 nan 0.000 0.470 332 A N 0.136 122.926 122.820 -0.050 0.000 1.930 332 A HA -0.004 4.315 4.320 -0.002 0.000 0.215 332 A C 2.205 179.762 177.584 -0.046 0.000 1.176 332 A CA 0.620 52.630 52.037 -0.045 0.000 0.632 332 A CB -0.522 18.450 19.000 -0.047 0.000 0.819 332 A HN 0.198 nan 8.150 nan 0.000 0.445 333 L N -1.358 119.830 121.223 -0.059 0.000 2.313 333 L HA 0.165 4.504 4.340 -0.002 0.000 0.214 333 L C 1.621 178.465 176.870 -0.045 0.000 1.119 333 L CA 0.649 55.456 54.840 -0.055 0.000 0.809 333 L CB -0.288 41.725 42.059 -0.076 0.000 0.933 333 L HN 0.571 nan 8.230 nan 0.000 0.449 334 G N 0.896 109.669 108.800 -0.045 0.000 2.165 334 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.226 334 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.226 334 G C 0.035 174.907 174.900 -0.046 0.000 1.035 334 G CA 0.072 45.148 45.100 -0.040 0.000 0.744 334 G HN 0.221 nan 8.290 nan 0.000 0.501 335 V N -2.984 116.904 119.914 -0.043 0.000 2.769 335 V HA 0.859 4.978 4.120 -0.002 0.000 0.312 335 V C 0.305 176.392 176.094 -0.011 0.000 1.058 335 V CA -1.321 60.959 62.300 -0.032 0.000 0.952 335 V CB 2.039 33.870 31.823 0.012 0.000 1.019 335 V HN 0.456 nan 8.190 nan 0.000 0.445 336 K N 2.424 122.815 120.400 -0.015 0.000 2.211 336 K HA 0.598 4.917 4.320 -0.002 0.000 0.275 336 K C -1.028 175.689 176.600 0.195 0.000 1.024 336 K CA -0.547 55.776 56.287 0.060 0.000 0.887 336 K CB 1.649 34.170 32.500 0.035 0.000 1.084 336 K HN 0.684 nan 8.250 nan 0.000 0.463 337 V N 5.362 125.382 119.914 0.176 0.000 2.488 337 V HA 0.125 4.244 4.120 -0.002 0.000 0.277 337 V C -0.027 176.188 176.094 0.201 0.000 1.046 337 V CA -0.350 62.091 62.300 0.235 0.000 0.986 337 V CB 0.576 32.506 31.823 0.177 0.000 0.989 337 V HN 1.023 nan 8.190 nan 0.000 0.475 338 N N 0.000 118.819 118.700 0.199 0.000 1.763 338 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 338 N CA 0.000 53.124 53.050 0.123 0.000 0.885 338 N CB 0.000 38.547 38.487 0.101 0.000 1.341 338 N HN 0.000 nan 8.380 nan 0.000 0.667