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 1kkj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYLPQQDPQ VFAAIEQERK RQHAKIELIA SENFVSRAVM EAQGSVLTNK DATA SEQUENCE YAEGYPGRRY YGGCEYVDIV EELARERAKQ LFGAEHANVQ PHSGAQANMA DATA SEQUENCE VYFTVLEHGD TVLGMNLSHG GHLTHGSPVN FSGVQYNFVA YGVDPETHVI DATA SEQUENCE DYDDVREKAR LHRPKLIVAA ASAYPRIIDF AKFREIADEV GAYLMVDMAH DATA SEQUENCE IAGLVAAGLH PNPVPYAHFV TTTTHKTLRG PRGGMILCQE QFAKQIDKAI DATA SEQUENCE FPGIQGGPLM HVIAAKAVAF GEALQDDFKA YAKRVVDNAK RLASALQNEG DATA SEQUENCE FTLVSGGTDN HLLLVDLRPQ QLTGKTAEKV LDEVGITVNK NTIPYDPESP DATA SEQUENCE FVTSGIRIGT AAVTTRGFGL EEMDEIAAII GLVLKNVGSE QALEEARQRV DATA SEQUENCE AALTD 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 0.000 176.211 176.300 -0.149 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 K N 0.194 120.464 120.400 -0.215 0.000 2.325 2 K HA 0.220 4.562 4.320 0.037 0.000 0.203 2 K C 0.770 177.012 176.600 -0.596 0.000 1.128 2 K CA 0.707 56.710 56.287 -0.473 0.000 0.931 2 K CB 0.452 32.535 32.500 -0.694 0.000 1.125 2 K HN 0.662 nan 8.250 nan 0.000 0.487 3 Y N 0.557 120.797 120.300 -0.100 0.000 2.476 3 Y HA 0.025 4.583 4.550 0.014 0.000 0.283 3 Y C 1.831 177.665 175.900 -0.111 0.000 1.109 3 Y CA 0.036 58.080 58.100 -0.094 0.000 1.246 3 Y CB 0.035 38.460 38.460 -0.059 0.000 1.068 3 Y HN 0.049 nan 8.280 nan 0.000 0.552 4 L N 1.513 122.736 121.223 -0.000 0.000 2.056 4 L HA -0.018 4.344 4.340 0.037 0.000 0.207 4 L C -0.908 175.860 176.870 -0.170 0.000 1.078 4 L CA 1.739 56.568 54.840 -0.020 0.000 0.749 4 L CB -1.488 40.619 42.059 0.080 0.000 0.901 4 L HN -0.027 nan 8.230 nan 0.000 0.433 5 P HA -0.194 nan 4.420 nan 0.000 0.216 5 P C 1.375 178.499 177.300 -0.292 0.000 1.150 5 P CA 1.260 63.910 63.100 -0.750 0.000 0.837 5 P CB 0.071 31.090 31.700 -1.136 0.000 0.786 6 Q N -0.346 119.331 119.800 -0.205 0.000 2.163 6 Q HA -0.134 4.228 4.340 0.037 0.000 0.198 6 Q C 2.262 178.238 176.000 -0.040 0.000 0.954 6 Q CA 1.463 57.205 55.803 -0.100 0.000 0.851 6 Q CB -0.861 27.827 28.738 -0.082 0.000 0.928 6 Q HN 0.029 nan 8.270 nan 0.000 0.459 7 Q N 0.161 119.951 119.800 -0.016 0.000 2.123 7 Q HA -0.023 4.340 4.340 0.037 0.000 0.199 7 Q C -0.431 175.577 176.000 0.014 0.000 0.966 7 Q CA 1.441 57.250 55.803 0.010 0.000 0.845 7 Q CB 0.346 29.101 28.738 0.028 0.000 0.907 7 Q HN 0.184 nan 8.270 nan 0.000 0.439 8 D N -1.162 119.251 120.400 0.021 0.000 2.429 8 D HA 0.196 4.859 4.640 0.037 0.000 0.255 8 D C -2.245 174.107 176.300 0.087 0.000 1.257 8 D CA -1.738 52.291 54.000 0.048 0.000 0.890 8 D CB 1.373 42.207 40.800 0.056 0.000 1.267 8 D HN -0.042 nan 8.370 nan 0.000 0.521 9 P HA -0.167 nan 4.420 nan 0.000 0.216 9 P C 1.442 178.823 177.300 0.135 0.000 1.153 9 P CA 1.252 64.423 63.100 0.118 0.000 0.858 9 P CB 0.555 32.297 31.700 0.069 0.000 0.789 10 Q N -0.720 119.130 119.800 0.084 0.000 2.020 10 Q HA -0.113 4.250 4.340 0.037 0.000 0.202 10 Q C 2.170 178.208 176.000 0.064 0.000 0.982 10 Q CA 1.433 57.273 55.803 0.061 0.000 0.838 10 Q CB -0.828 27.934 28.738 0.040 0.000 0.899 10 Q HN 0.095 nan 8.270 nan 0.000 0.423 11 V N 0.440 120.401 119.914 0.078 0.000 2.427 11 V HA -0.228 3.915 4.120 0.037 0.000 0.248 11 V C 1.904 178.058 176.094 0.100 0.000 1.051 11 V CA 1.605 63.949 62.300 0.072 0.000 1.048 11 V CB -0.557 31.309 31.823 0.071 0.000 0.666 11 V HN 0.312 nan 8.190 nan 0.000 0.456 12 F N 1.560 121.512 119.950 0.003 0.000 2.134 12 F HA -0.115 4.423 4.527 0.018 0.000 0.299 12 F C 2.261 178.061 175.800 -0.001 0.000 1.097 12 F CA 1.297 59.298 58.000 0.001 0.000 1.264 12 F CB -0.546 38.453 39.000 -0.002 0.000 1.001 12 F HN 0.078 nan 8.300 nan 0.000 0.479 13 A N 0.321 123.128 122.820 -0.022 0.000 1.933 13 A HA -0.047 4.295 4.320 0.037 0.000 0.218 13 A C 2.417 179.910 177.584 -0.153 0.000 1.175 13 A CA 1.758 53.722 52.037 -0.122 0.000 0.628 13 A CB -1.526 17.474 19.000 0.001 0.000 0.814 13 A HN 0.485 nan 8.150 nan 0.000 0.444 14 A N -0.069 122.698 122.820 -0.088 0.000 1.898 14 A HA -0.048 4.295 4.320 0.037 0.000 0.216 14 A C 2.117 179.641 177.584 -0.101 0.000 1.181 14 A CA 1.438 53.433 52.037 -0.070 0.000 0.620 14 A CB -0.568 18.415 19.000 -0.029 0.000 0.819 14 A HN 0.491 nan 8.150 nan 0.000 0.442 15 I N -0.426 120.064 120.570 -0.133 0.000 2.226 15 I HA -0.214 3.978 4.170 0.037 0.000 0.245 15 I C 2.461 178.454 176.117 -0.207 0.000 1.100 15 I CA 1.248 62.464 61.300 -0.140 0.000 1.374 15 I CB -0.372 37.562 38.000 -0.110 0.000 1.057 15 I HN 0.300 nan 8.210 nan 0.000 0.413 16 E N 0.668 120.641 120.200 -0.378 0.000 2.110 16 E HA -0.242 4.130 4.350 0.037 0.000 0.193 16 E C 2.151 178.636 176.600 -0.191 0.000 0.988 16 E CA 1.205 57.388 56.400 -0.363 0.000 0.804 16 E CB -0.244 29.105 29.700 -0.585 0.000 0.745 16 E HN 0.592 nan 8.360 nan 0.000 0.458 17 Q N 0.228 119.937 119.800 -0.152 0.000 2.050 17 Q HA -0.210 4.153 4.340 0.037 0.000 0.202 17 Q C 2.150 178.116 176.000 -0.056 0.000 0.980 17 Q CA 1.611 57.364 55.803 -0.083 0.000 0.840 17 Q CB -0.112 28.588 28.738 -0.063 0.000 0.898 17 Q HN 0.103 nan 8.270 nan 0.000 0.424 18 E N 1.101 121.267 120.200 -0.057 0.000 2.077 18 E HA -0.199 4.173 4.350 0.037 0.000 0.193 18 E C 1.823 178.413 176.600 -0.016 0.000 0.989 18 E CA 1.324 57.709 56.400 -0.025 0.000 0.800 18 E CB -0.068 29.620 29.700 -0.020 0.000 0.746 18 E HN 0.174 nan 8.360 nan 0.000 0.452 19 R N 0.248 120.721 120.500 -0.045 0.000 2.073 19 R HA -0.124 4.239 4.340 0.037 0.000 0.234 19 R C 2.144 178.429 176.300 -0.026 0.000 1.134 19 R CA 1.920 57.996 56.100 -0.039 0.000 0.952 19 R CB -0.072 30.186 30.300 -0.070 0.000 0.850 19 R HN 0.070 nan 8.270 nan 0.000 0.433 20 K N -0.233 120.146 120.400 -0.035 0.000 2.097 20 K HA -0.143 4.199 4.320 0.037 0.000 0.205 20 K C 2.268 178.890 176.600 0.037 0.000 1.050 20 K CA 1.216 57.500 56.287 -0.005 0.000 0.938 20 K CB -0.162 32.321 32.500 -0.028 0.000 0.718 20 K HN 0.144 nan 8.250 nan 0.000 0.442 21 R N 1.535 122.047 120.500 0.020 0.000 2.073 21 R HA -0.173 4.190 4.340 0.037 0.000 0.234 21 R C 2.106 178.431 176.300 0.041 0.000 1.134 21 R CA 1.672 57.790 56.100 0.030 0.000 0.952 21 R CB -0.050 30.264 30.300 0.023 0.000 0.850 21 R HN 0.279 nan 8.270 nan 0.000 0.433 22 Q N -1.162 118.664 119.800 0.045 0.000 2.152 22 Q HA -0.256 4.106 4.340 0.037 0.000 0.206 22 Q C 1.986 177.948 176.000 -0.064 0.000 0.985 22 Q CA 2.085 57.916 55.803 0.048 0.000 0.863 22 Q CB -0.244 28.530 28.738 0.060 0.000 0.904 22 Q HN 0.548 nan 8.270 nan 0.000 0.422 23 H N -0.204 118.786 119.070 -0.132 0.000 2.363 23 H HA 0.042 4.619 4.556 0.036 0.000 0.301 23 H C 1.823 177.116 175.328 -0.057 0.000 1.074 23 H CA 1.515 57.481 56.048 -0.136 0.000 1.354 23 H CB 0.031 29.728 29.762 -0.109 0.000 1.397 23 H HN 0.233 nan 8.280 nan 0.000 0.516 24 A N 0.836 123.659 122.820 0.006 0.000 2.014 24 A HA 0.030 4.372 4.320 0.037 0.000 0.218 24 A C 0.973 178.539 177.584 -0.029 0.000 1.163 24 A CA 0.541 52.575 52.037 -0.005 0.000 0.652 24 A CB 0.003 19.038 19.000 0.058 0.000 0.808 24 A HN 0.157 nan 8.150 nan 0.000 0.449 25 K N -0.403 119.987 120.400 -0.015 0.000 2.090 25 K HA 0.538 4.880 4.320 0.037 0.000 0.249 25 K C -0.671 175.931 176.600 0.005 0.000 0.995 25 K CA -0.456 55.837 56.287 0.011 0.000 0.914 25 K CB 0.893 33.413 32.500 0.034 0.000 1.057 25 K HN 0.205 nan 8.250 nan 0.000 0.462 26 I N 1.998 122.587 120.570 0.031 0.000 2.307 26 I HA 0.051 4.243 4.170 0.037 0.000 0.287 26 I C 0.200 176.336 176.117 0.031 0.000 1.054 26 I CA -0.698 60.622 61.300 0.034 0.000 1.218 26 I CB 0.897 38.952 38.000 0.092 0.000 1.398 26 I HN 0.421 nan 8.210 nan 0.000 0.475 27 E N 7.107 127.329 120.200 0.037 0.000 2.070 27 E HA 0.201 4.573 4.350 0.037 0.000 0.282 27 E C -0.042 176.559 176.600 0.002 0.000 1.104 27 E CA 0.194 56.618 56.400 0.040 0.000 0.876 27 E CB 0.580 30.336 29.700 0.092 0.000 1.055 27 E HN 0.574 nan 8.360 nan 0.000 0.401 28 L N 4.981 126.206 121.223 0.004 0.000 2.808 28 L HA 0.340 4.702 4.340 0.037 0.000 0.246 28 L C 0.322 177.192 176.870 0.001 0.000 1.153 28 L CA -0.364 54.476 54.840 0.000 0.000 0.956 28 L CB 0.129 42.187 42.059 -0.001 0.000 1.270 28 L HN 0.540 nan 8.230 nan 0.000 0.528 29 I N 0.997 121.568 120.570 0.002 0.000 2.587 29 I HA -0.046 4.146 4.170 0.037 0.000 0.284 29 I C 1.603 177.747 176.117 0.044 0.000 1.134 29 I CA 0.002 61.312 61.300 0.017 0.000 1.410 29 I CB 1.549 39.559 38.000 0.015 0.000 1.392 29 I HN 0.150 nan 8.210 nan 0.000 0.545 30 A N 4.527 127.401 122.820 0.090 0.000 2.070 30 A HA -0.149 4.194 4.320 0.037 0.000 0.220 30 A C 2.153 179.900 177.584 0.272 0.000 1.159 30 A CA 1.796 53.943 52.037 0.182 0.000 0.656 30 A CB -0.436 18.650 19.000 0.144 0.000 0.800 30 A HN 0.814 nan 8.150 nan 0.000 0.453 31 S N -0.488 115.332 115.700 0.199 0.000 2.558 31 S HA 0.087 4.579 4.470 0.037 0.000 0.217 31 S C 0.375 174.950 174.600 -0.040 0.000 0.975 31 S CA -0.194 58.002 58.200 -0.007 0.000 0.912 31 S CB 0.001 63.219 63.200 0.030 0.000 0.776 31 S HN 0.485 nan 8.310 nan 0.000 0.526 32 E N 2.027 122.202 120.200 -0.042 0.000 2.280 32 E HA 0.551 4.923 4.350 0.037 0.000 0.264 32 E C -0.355 176.107 176.600 -0.230 0.000 1.064 32 E CA -0.409 55.907 56.400 -0.140 0.000 0.900 32 E CB 0.667 30.257 29.700 -0.184 0.000 1.123 32 E HN 0.232 nan 8.360 nan 0.000 0.418 33 N N -0.106 118.362 118.700 -0.386 0.000 3.116 33 N HA 0.328 5.091 4.740 0.037 0.000 0.244 33 N C -1.899 173.219 175.510 -0.652 0.000 1.485 33 N CA -0.517 52.265 53.050 -0.446 0.000 0.884 33 N CB 0.831 39.249 38.487 -0.116 0.000 1.415 33 N HN 0.171 nan 8.380 nan 0.000 0.524 34 F N 1.034 120.988 119.950 0.007 0.000 2.460 34 F HA 0.375 4.920 4.527 0.030 0.000 0.341 34 F C 0.762 176.554 175.800 -0.014 0.000 1.130 34 F CA -0.861 57.134 58.000 -0.008 0.000 0.962 34 F CB 1.160 40.148 39.000 -0.020 0.000 1.171 34 F HN 0.158 nan 8.300 nan 0.000 0.436 35 V N 0.426 120.423 119.914 0.138 0.000 3.133 35 V HA 0.631 4.773 4.120 0.037 0.000 0.305 35 V C 0.453 176.586 176.094 0.065 0.000 1.084 35 V CA -0.816 61.527 62.300 0.072 0.000 1.089 35 V CB 1.048 32.895 31.823 0.040 0.000 1.073 35 V HN 0.829 nan 8.190 nan 0.000 0.477 36 S N 2.617 118.337 115.700 0.032 0.000 2.608 36 S HA 0.310 4.802 4.470 0.037 0.000 0.261 36 S C 0.937 175.547 174.600 0.017 0.000 1.314 36 S CA -0.065 58.147 58.200 0.021 0.000 0.992 36 S CB 0.568 63.773 63.200 0.008 0.000 0.935 36 S HN 0.765 nan 8.310 nan 0.000 0.564 37 R N 0.648 121.155 120.500 0.012 0.000 2.096 37 R HA -0.059 4.304 4.340 0.037 0.000 0.235 37 R C 2.609 178.912 176.300 0.006 0.000 1.127 37 R CA 1.320 57.426 56.100 0.010 0.000 0.968 37 R CB -0.985 29.320 30.300 0.008 0.000 0.861 37 R HN 0.823 nan 8.270 nan 0.000 0.440 38 A N 0.634 123.455 122.820 0.001 0.000 1.902 38 A HA -0.120 4.222 4.320 0.037 0.000 0.217 38 A C 2.330 179.906 177.584 -0.014 0.000 1.181 38 A CA 1.349 53.383 52.037 -0.006 0.000 0.623 38 A CB -0.530 18.465 19.000 -0.009 0.000 0.818 38 A HN 0.120 nan 8.150 nan 0.000 0.443 39 V N -0.073 119.831 119.914 -0.017 0.000 2.343 39 V HA -0.327 3.816 4.120 0.037 0.000 0.247 39 V C 2.656 178.738 176.094 -0.019 0.000 1.051 39 V CA 2.301 64.582 62.300 -0.031 0.000 1.036 39 V CB -0.645 31.158 31.823 -0.033 0.000 0.654 39 V HN 0.584 nan 8.190 nan 0.000 0.451 40 M N -0.870 118.728 119.600 -0.002 0.000 2.117 40 M HA -0.208 4.295 4.480 0.037 0.000 0.262 40 M C 2.209 178.517 176.300 0.013 0.000 1.065 40 M CA 1.833 57.138 55.300 0.008 0.000 1.114 40 M CB -0.510 32.101 32.600 0.018 0.000 1.361 40 M HN 0.372 nan 8.290 nan 0.000 0.408 41 E N 0.338 120.544 120.200 0.010 0.000 2.110 41 E HA -0.172 4.200 4.350 0.037 0.000 0.193 41 E C 2.066 178.672 176.600 0.011 0.000 0.988 41 E CA 1.250 57.658 56.400 0.012 0.000 0.804 41 E CB -0.115 29.589 29.700 0.007 0.000 0.745 41 E HN 0.505 nan 8.360 nan 0.000 0.458 42 A N 1.440 124.260 122.820 0.000 0.000 1.902 42 A HA -0.239 4.104 4.320 0.037 0.000 0.217 42 A C 2.003 179.603 177.584 0.026 0.000 1.181 42 A CA 1.410 53.447 52.037 -0.000 0.000 0.623 42 A CB -0.414 18.570 19.000 -0.028 0.000 0.818 42 A HN 0.250 nan 8.150 nan 0.000 0.443 43 Q N -0.749 119.067 119.800 0.027 0.000 2.435 43 Q HA 0.050 4.413 4.340 0.037 0.000 0.207 43 Q C 1.489 177.567 176.000 0.131 0.000 0.956 43 Q CA 0.705 56.558 55.803 0.084 0.000 0.917 43 Q CB -0.244 28.512 28.738 0.030 0.000 0.997 43 Q HN 0.555 nan 8.270 nan 0.000 0.497 44 G N 1.533 110.371 108.800 0.062 0.000 3.314 44 G HA2 0.044 4.026 3.960 0.037 0.000 0.238 44 G HA3 0.044 4.026 3.960 0.037 0.000 0.238 44 G C 0.375 175.282 174.900 0.012 0.000 1.184 44 G CA 0.021 45.143 45.100 0.037 0.000 0.806 44 G HN 0.309 nan 8.290 nan 0.000 0.536 45 S N -0.718 114.993 115.700 0.018 0.000 2.681 45 S HA 0.282 4.774 4.470 0.037 0.000 0.270 45 S C 1.539 176.109 174.600 -0.050 0.000 1.209 45 S CA 0.072 58.268 58.200 -0.007 0.000 0.988 45 S CB 1.428 64.635 63.200 0.012 0.000 1.006 45 S HN 0.534 nan 8.310 nan 0.000 0.558 46 V N -0.997 118.888 119.914 -0.047 0.000 3.444 46 V HA 0.090 4.232 4.120 0.037 0.000 0.271 46 V C 1.558 177.612 176.094 -0.068 0.000 1.188 46 V CA 0.759 63.019 62.300 -0.067 0.000 1.168 46 V CB -1.395 30.400 31.823 -0.047 0.000 0.810 46 V HN 0.668 nan 8.190 nan 0.000 0.500 47 L N 0.899 122.098 121.223 -0.039 0.000 2.362 47 L HA -0.048 4.314 4.340 0.037 0.000 0.219 47 L C 2.707 179.533 176.870 -0.074 0.000 1.134 47 L CA 2.193 57.029 54.840 -0.006 0.000 0.807 47 L CB -1.226 40.872 42.059 0.065 0.000 0.927 47 L HN 0.519 nan 8.230 nan 0.000 0.447 48 T N -1.032 113.329 114.554 -0.320 0.000 2.881 48 T HA -0.158 4.215 4.350 0.037 0.000 0.270 48 T C 1.549 176.087 174.700 -0.270 0.000 1.068 48 T CA 1.634 63.381 62.100 -0.588 0.000 1.131 48 T CB -0.359 67.975 68.868 -0.890 0.000 0.871 48 T HN 0.519 nan 8.240 nan 0.000 0.479 49 N N 0.033 118.633 118.700 -0.166 0.000 2.515 49 N HA 0.034 4.796 4.740 0.037 0.000 0.185 49 N C 0.313 175.795 175.510 -0.046 0.000 1.109 49 N CA 0.177 53.172 53.050 -0.092 0.000 0.903 49 N CB 0.165 38.620 38.487 -0.055 0.000 0.969 49 N HN 0.145 nan 8.380 nan 0.000 0.450 50 K N 0.682 121.049 120.400 -0.054 0.000 2.213 50 K HA 0.177 4.519 4.320 0.037 0.000 0.270 50 K C -1.441 175.118 176.600 -0.069 0.000 1.002 50 K CA -0.531 55.754 56.287 -0.002 0.000 0.868 50 K CB 0.333 32.845 32.500 0.020 0.000 1.093 50 K HN -0.088 nan 8.250 nan 0.000 0.454 51 Y N 2.277 122.568 120.300 -0.014 0.000 2.377 51 Y HA 0.371 4.947 4.550 0.044 0.000 0.330 51 Y C 0.450 176.222 175.900 -0.214 0.000 1.108 51 Y CA 0.481 58.482 58.100 -0.165 0.000 1.308 51 Y CB 1.521 39.790 38.460 -0.319 0.000 1.216 51 Y HN 0.721 nan 8.280 nan 0.000 0.518 52 A N 3.985 126.748 122.820 -0.095 0.000 3.106 52 A HA 0.271 4.613 4.320 0.037 0.000 0.227 52 A C -0.298 177.137 177.584 -0.249 0.000 0.920 52 A CA -0.610 51.350 52.037 -0.129 0.000 1.088 52 A CB -0.356 18.587 19.000 -0.095 0.000 1.233 52 A HN 0.784 nan 8.150 nan 0.000 0.503 53 E N 0.193 120.193 120.200 -0.333 0.000 2.437 53 E HA 0.407 4.779 4.350 0.037 0.000 0.263 53 E C 0.987 177.354 176.600 -0.389 0.000 1.030 53 E CA 1.330 57.331 56.400 -0.664 0.000 0.934 53 E CB 0.569 29.745 29.700 -0.873 0.000 0.943 53 E HN 1.169 nan 8.360 nan 0.000 0.444 54 G N 0.913 109.370 108.800 -0.572 0.000 2.500 54 G HA2 -0.213 3.770 3.960 0.037 0.000 0.209 54 G HA3 -0.213 3.770 3.960 0.037 0.000 0.209 54 G C -1.469 173.106 174.900 -0.542 0.000 1.283 54 G CA -0.759 44.248 45.100 -0.156 0.000 0.960 54 G HN 0.417 nan 8.290 nan 0.000 0.528 55 Y N -0.095 120.223 120.300 0.029 0.000 2.633 55 Y HA 0.608 5.181 4.550 0.038 0.000 0.339 55 Y C -1.955 173.951 175.900 0.009 0.000 1.045 55 Y CA -1.868 56.253 58.100 0.034 0.000 1.098 55 Y CB 2.078 40.584 38.460 0.077 0.000 1.296 55 Y HN 0.426 nan 8.280 nan 0.000 0.494 56 P HA 0.054 nan 4.420 nan 0.000 0.260 56 P C 0.580 177.922 177.300 0.070 0.000 1.185 56 P CA 1.885 65.037 63.100 0.087 0.000 0.763 56 P CB 0.180 31.933 31.700 0.090 0.000 0.776 57 G N 3.223 112.040 108.800 0.027 0.000 2.184 57 G HA2 -0.266 3.716 3.960 0.037 0.000 0.264 57 G HA3 -0.266 3.716 3.960 0.037 0.000 0.264 57 G C 0.546 175.448 174.900 0.004 0.000 0.975 57 G CA -0.242 44.865 45.100 0.012 0.000 0.642 57 G HN 0.550 nan 8.290 nan 0.000 0.536 58 R N -0.020 120.486 120.500 0.009 0.000 2.711 58 R HA 0.247 4.609 4.340 0.037 0.000 0.350 58 R C 0.412 176.652 176.300 -0.100 0.000 1.146 58 R CA -0.450 55.634 56.100 -0.027 0.000 1.190 58 R CB 0.329 30.653 30.300 0.040 0.000 1.312 58 R HN 0.270 nan 8.270 nan 0.000 0.635 59 R N -0.247 120.195 120.500 -0.097 0.000 2.532 59 R HA 0.255 4.617 4.340 0.037 0.000 0.272 59 R C 0.735 176.948 176.300 -0.145 0.000 1.032 59 R CA -0.385 55.656 56.100 -0.099 0.000 1.089 59 R CB 0.530 30.820 30.300 -0.018 0.000 1.098 59 R HN 0.116 nan 8.270 nan 0.000 0.526 60 Y N -0.543 119.789 120.300 0.053 0.000 2.448 60 Y HA 0.088 4.660 4.550 0.036 0.000 0.289 60 Y C 0.531 176.605 175.900 0.289 0.000 1.114 60 Y CA 0.782 58.968 58.100 0.145 0.000 1.235 60 Y CB 0.271 38.808 38.460 0.128 0.000 1.045 60 Y HN 0.433 nan 8.280 nan 0.000 0.554 61 Y N -0.391 119.971 120.300 0.102 0.000 2.457 61 Y HA 0.499 5.071 4.550 0.037 0.000 0.333 61 Y C 0.974 176.885 175.900 0.018 0.000 1.119 61 Y CA -1.410 56.723 58.100 0.056 0.000 1.143 61 Y CB 1.193 39.688 38.460 0.059 0.000 1.230 61 Y HN -0.110 nan 8.280 nan 0.000 0.469 62 G N -0.213 108.655 108.800 0.112 0.000 2.621 62 G HA2 0.377 4.360 3.960 0.037 0.000 0.271 62 G HA3 0.377 4.360 3.960 0.037 0.000 0.271 62 G C 0.732 175.666 174.900 0.057 0.000 1.236 62 G CA -0.060 45.068 45.100 0.047 0.000 0.958 62 G HN 1.143 nan 8.290 nan 0.000 0.512 63 G N -2.486 106.318 108.800 0.008 0.000 2.153 63 G HA2 -0.283 3.699 3.960 0.037 0.000 0.252 63 G HA3 -0.283 3.699 3.960 0.037 0.000 0.252 63 G C 0.785 175.674 174.900 -0.019 0.000 0.994 63 G CA 0.574 45.671 45.100 -0.004 0.000 0.698 63 G HN 0.966 nan 8.290 nan 0.000 0.521 64 C N 0.221 119.501 119.300 -0.033 0.000 2.614 64 C HA 0.368 4.850 4.460 0.037 0.000 0.299 64 C C 2.165 177.087 174.990 -0.114 0.000 1.293 64 C CA 0.238 59.234 59.018 -0.036 0.000 1.713 64 C CB -0.571 27.166 27.740 -0.006 0.000 1.890 64 C HN 0.635 nan 8.230 nan 0.000 0.602 65 E N 0.858 120.897 120.200 -0.269 0.000 2.085 65 E HA -0.196 4.177 4.350 0.037 0.000 0.194 65 E C 1.148 177.539 176.600 -0.349 0.000 0.994 65 E CA 1.781 57.942 56.400 -0.398 0.000 0.801 65 E CB -0.225 29.075 29.700 -0.666 0.000 0.743 65 E HN 0.805 nan 8.360 nan 0.000 0.453 66 Y N -0.731 119.578 120.300 0.015 0.000 2.397 66 Y HA -0.022 4.550 4.550 0.037 0.000 0.292 66 Y C 2.244 178.150 175.900 0.009 0.000 1.115 66 Y CA 0.359 58.465 58.100 0.011 0.000 1.208 66 Y CB -0.110 38.355 38.460 0.008 0.000 1.046 66 Y HN 0.011 nan 8.280 nan 0.000 0.552 67 V N -2.373 117.609 119.914 0.112 0.000 2.809 67 V HA -0.142 4.000 4.120 0.037 0.000 0.256 67 V C 1.276 177.392 176.094 0.037 0.000 1.080 67 V CA 1.725 64.063 62.300 0.064 0.000 1.102 67 V CB -0.365 31.481 31.823 0.037 0.000 0.705 67 V HN 0.157 nan 8.190 nan 0.000 0.475 68 D N 1.069 121.481 120.400 0.020 0.000 2.117 68 D HA -0.036 4.626 4.640 0.037 0.000 0.198 68 D C 2.050 178.374 176.300 0.039 0.000 0.982 68 D CA 1.757 55.768 54.000 0.019 0.000 0.828 68 D CB -0.208 40.590 40.800 -0.003 0.000 0.967 68 D HN 0.519 nan 8.370 nan 0.000 0.464 69 I N 0.204 120.806 120.570 0.053 0.000 2.226 69 I HA -0.232 3.960 4.170 0.037 0.000 0.245 69 I C 2.363 178.513 176.117 0.056 0.000 1.100 69 I CA 0.585 61.923 61.300 0.064 0.000 1.374 69 I CB -0.134 37.924 38.000 0.098 0.000 1.057 69 I HN -0.102 nan 8.210 nan 0.000 0.413 70 V N 0.704 120.651 119.914 0.055 0.000 2.295 70 V HA -0.326 3.817 4.120 0.037 0.000 0.246 70 V C 2.496 178.607 176.094 0.029 0.000 1.049 70 V CA 2.313 64.634 62.300 0.034 0.000 1.024 70 V CB -0.639 31.200 31.823 0.028 0.000 0.648 70 V HN 0.499 nan 8.190 nan 0.000 0.447 71 E N -0.314 119.906 120.200 0.034 0.000 2.110 71 E HA -0.235 4.137 4.350 0.037 0.000 0.193 71 E C 2.211 178.850 176.600 0.065 0.000 0.988 71 E CA 1.224 57.650 56.400 0.044 0.000 0.804 71 E CB -0.008 29.719 29.700 0.045 0.000 0.745 71 E HN 0.541 nan 8.360 nan 0.000 0.458 72 E N 0.476 120.713 120.200 0.062 0.000 2.106 72 E HA -0.145 4.227 4.350 0.037 0.000 0.192 72 E C 2.293 178.932 176.600 0.065 0.000 0.984 72 E CA 0.592 57.031 56.400 0.064 0.000 0.806 72 E CB -0.154 29.579 29.700 0.056 0.000 0.750 72 E HN 0.398 nan 8.360 nan 0.000 0.458 73 L N 0.532 121.791 121.223 0.059 0.000 2.012 73 L HA -0.208 4.154 4.340 0.037 0.000 0.210 73 L C 2.568 179.499 176.870 0.101 0.000 1.073 73 L CA 1.345 56.223 54.840 0.062 0.000 0.748 73 L CB -0.574 41.511 42.059 0.042 0.000 0.891 73 L HN 0.069 nan 8.230 nan 0.000 0.431 74 A N 0.091 122.974 122.820 0.105 0.000 1.877 74 A HA -0.208 4.135 4.320 0.037 0.000 0.216 74 A C 2.389 180.142 177.584 0.282 0.000 1.186 74 A CA 1.577 53.740 52.037 0.211 0.000 0.620 74 A CB -0.496 18.567 19.000 0.104 0.000 0.822 74 A HN 0.326 nan 8.150 nan 0.000 0.443 75 R N -0.659 119.930 120.500 0.148 0.000 2.081 75 R HA -0.097 4.265 4.340 0.037 0.000 0.235 75 R C 2.020 178.350 176.300 0.049 0.000 1.131 75 R CA 1.332 57.478 56.100 0.078 0.000 0.960 75 R CB -0.309 30.008 30.300 0.028 0.000 0.856 75 R HN 0.478 nan 8.270 nan 0.000 0.436 76 E N 0.642 120.877 120.200 0.059 0.000 2.107 76 E HA -0.117 4.255 4.350 0.037 0.000 0.191 76 E C 2.018 178.635 176.600 0.029 0.000 0.982 76 E CA 1.012 57.434 56.400 0.036 0.000 0.809 76 E CB -0.044 29.679 29.700 0.037 0.000 0.756 76 E HN 0.298 nan 8.360 nan 0.000 0.459 77 R N 0.483 121.025 120.500 0.070 0.000 2.115 77 R HA 0.025 4.387 4.340 0.037 0.000 0.226 77 R C 2.290 178.554 176.300 -0.061 0.000 1.100 77 R CA 1.013 57.144 56.100 0.051 0.000 0.980 77 R CB -0.211 30.182 30.300 0.155 0.000 0.875 77 R HN 0.077 nan 8.270 nan 0.000 0.445 78 A N 1.503 124.264 122.820 -0.098 0.000 1.898 78 A HA -0.173 4.169 4.320 0.037 0.000 0.216 78 A C 1.835 179.367 177.584 -0.087 0.000 1.181 78 A CA 1.301 53.157 52.037 -0.300 0.000 0.620 78 A CB -0.194 18.623 19.000 -0.304 0.000 0.819 78 A HN 0.175 nan 8.150 nan 0.000 0.442 79 K N -0.542 119.831 120.400 -0.044 0.000 2.057 79 K HA -0.166 4.177 4.320 0.037 0.000 0.206 79 K C 2.307 178.888 176.600 -0.031 0.000 1.050 79 K CA 1.659 57.938 56.287 -0.014 0.000 0.935 79 K CB -0.196 32.300 32.500 -0.007 0.000 0.715 79 K HN 0.613 nan 8.250 nan 0.000 0.439 80 Q N 0.438 120.204 119.800 -0.057 0.000 2.119 80 Q HA -0.144 4.218 4.340 0.037 0.000 0.201 80 Q C 2.045 177.960 176.000 -0.141 0.000 0.972 80 Q CA 0.962 56.721 55.803 -0.073 0.000 0.847 80 Q CB -0.064 28.637 28.738 -0.061 0.000 0.903 80 Q HN 0.122 nan 8.270 nan 0.000 0.433 81 L N -0.888 120.183 121.223 -0.253 0.000 2.056 81 L HA -0.083 4.279 4.340 0.037 0.000 0.207 81 L C 1.232 177.733 176.870 -0.615 0.000 1.078 81 L CA 1.797 56.329 54.840 -0.513 0.000 0.749 81 L CB -0.087 41.515 42.059 -0.761 0.000 0.901 81 L HN 0.141 nan 8.230 nan 0.000 0.433 82 F N -0.861 119.017 119.950 -0.121 0.000 2.704 82 F HA 0.411 4.959 4.527 0.035 0.000 0.304 82 F C 1.695 177.455 175.800 -0.066 0.000 1.094 82 F CA 0.216 58.161 58.000 -0.092 0.000 1.275 82 F CB -0.323 38.599 39.000 -0.130 0.000 1.073 82 F HN 0.093 nan 8.300 nan 0.000 0.586 83 G N 1.325 110.162 108.800 0.062 0.000 2.221 83 G HA2 -0.102 3.880 3.960 0.037 0.000 0.265 83 G HA3 -0.102 3.880 3.960 0.037 0.000 0.265 83 G C 0.265 175.185 174.900 0.033 0.000 1.041 83 G CA 0.086 45.203 45.100 0.029 0.000 0.807 83 G HN 0.648 nan 8.290 nan 0.000 0.502 84 A N -0.785 122.063 122.820 0.047 0.000 2.286 84 A HA 0.760 5.103 4.320 0.037 0.000 0.286 84 A C 1.115 178.715 177.584 0.027 0.000 1.097 84 A CA 0.310 52.364 52.037 0.028 0.000 0.821 84 A CB 0.577 19.588 19.000 0.019 0.000 1.076 84 A HN 0.367 nan 8.150 nan 0.000 0.490 85 E N -0.264 119.958 120.200 0.038 0.000 2.299 85 E HA -0.026 4.346 4.350 0.037 0.000 0.193 85 E C 0.082 176.755 176.600 0.121 0.000 0.998 85 E CA 0.679 57.112 56.400 0.054 0.000 0.851 85 E CB 0.141 29.862 29.700 0.034 0.000 0.795 85 E HN 0.694 nan 8.360 nan 0.000 0.492 86 H N -0.955 118.120 119.070 0.008 0.000 2.996 86 H HA 0.565 5.144 4.556 0.039 0.000 0.368 86 H C -1.819 173.523 175.328 0.023 0.000 1.185 86 H CA -0.520 55.537 56.048 0.015 0.000 1.160 86 H CB 2.203 31.976 29.762 0.019 0.000 1.820 86 H HN 0.009 nan 8.280 nan 0.000 0.547 87 A N 3.433 125.860 122.820 -0.656 0.000 2.435 87 A HA 0.380 4.722 4.320 0.037 0.000 0.304 87 A C -1.158 176.118 177.584 -0.514 0.000 1.064 87 A CA -0.866 50.929 52.037 -0.404 0.000 0.727 87 A CB 1.547 20.443 19.000 -0.174 0.000 1.284 87 A HN 0.789 nan 8.150 nan 0.000 0.415 88 N N 0.911 119.503 118.700 -0.179 0.000 2.483 88 N HA 0.433 5.195 4.740 0.037 0.000 0.267 88 N C -0.010 175.534 175.510 0.057 0.000 0.998 88 N CA -0.506 52.543 53.050 -0.002 0.000 0.918 88 N CB 1.637 40.186 38.487 0.103 0.000 1.215 88 N HN 0.593 nan 8.380 nan 0.000 0.500 89 V N 0.887 120.859 119.914 0.097 0.000 3.376 89 V HA 0.200 4.342 4.120 0.037 0.000 0.313 89 V C 1.069 177.202 176.094 0.065 0.000 1.393 89 V CA 0.250 62.615 62.300 0.109 0.000 1.125 89 V CB 0.058 31.972 31.823 0.152 0.000 1.037 89 V HN 0.683 nan 8.190 nan 0.000 0.440 90 Q N 0.656 120.494 119.800 0.063 0.000 2.331 90 Q HA 0.171 4.533 4.340 0.037 0.000 0.203 90 Q C -1.574 174.374 176.000 -0.087 0.000 0.944 90 Q CA -0.417 55.378 55.803 -0.013 0.000 0.892 90 Q CB -0.806 27.917 28.738 -0.025 0.000 0.983 90 Q HN 0.554 nan 8.270 nan 0.000 0.482 91 P HA -0.123 nan 4.420 nan 0.000 0.261 91 P C -0.119 177.154 177.300 -0.045 0.000 1.183 91 P CA 0.656 63.699 63.100 -0.095 0.000 0.761 91 P CB 0.403 32.084 31.700 -0.031 0.000 0.785 92 H N 0.519 119.579 119.070 -0.016 0.000 2.491 92 H HA 0.020 4.599 4.556 0.038 0.000 0.290 92 H C 1.033 176.354 175.328 -0.011 0.000 1.050 92 H CA 1.126 57.156 56.048 -0.031 0.000 1.309 92 H CB 0.104 29.843 29.762 -0.039 0.000 1.392 92 H HN 0.504 nan 8.280 nan 0.000 0.554 93 S N -2.797 112.974 115.700 0.119 0.000 2.636 93 S HA 0.407 4.899 4.470 0.037 0.000 0.268 93 S C 1.310 175.957 174.600 0.078 0.000 1.159 93 S CA -0.386 57.883 58.200 0.115 0.000 0.815 93 S CB 1.118 64.381 63.200 0.106 0.000 1.130 93 S HN 0.094 nan 8.310 nan 0.000 0.471 94 G N 0.611 109.459 108.800 0.080 0.000 2.422 94 G HA2 0.120 4.103 3.960 0.037 0.000 0.218 94 G HA3 0.120 4.103 3.960 0.037 0.000 0.218 94 G C 1.491 176.400 174.900 0.016 0.000 1.146 94 G CA 1.081 46.177 45.100 -0.007 0.000 0.769 94 G HN 1.330 nan 8.290 nan 0.000 0.547 95 A N 0.176 123.042 122.820 0.076 0.000 1.902 95 A HA -0.085 4.257 4.320 0.037 0.000 0.217 95 A C 2.365 180.003 177.584 0.090 0.000 1.181 95 A CA 2.129 54.255 52.037 0.148 0.000 0.623 95 A CB -0.352 18.765 19.000 0.194 0.000 0.818 95 A HN 0.341 nan 8.150 nan 0.000 0.443 96 Q N -0.559 119.257 119.800 0.026 0.000 2.230 96 Q HA 0.146 4.508 4.340 0.037 0.000 0.202 96 Q C 2.222 178.190 176.000 -0.054 0.000 0.963 96 Q CA 1.396 57.175 55.803 -0.040 0.000 0.866 96 Q CB -0.607 28.110 28.738 -0.035 0.000 0.931 96 Q HN 0.650 nan 8.270 nan 0.000 0.452 97 A N 0.659 123.456 122.820 -0.039 0.000 1.873 97 A HA -0.202 4.141 4.320 0.037 0.000 0.215 97 A C 1.786 179.302 177.584 -0.113 0.000 1.186 97 A CA 1.633 53.633 52.037 -0.060 0.000 0.616 97 A CB -0.506 18.465 19.000 -0.050 0.000 0.823 97 A HN 0.320 nan 8.150 nan 0.000 0.442 98 N N -0.518 118.110 118.700 -0.121 0.000 2.084 98 N HA -0.155 4.607 4.740 0.037 0.000 0.190 98 N C 1.733 177.001 175.510 -0.403 0.000 1.030 98 N CA 1.712 54.575 53.050 -0.312 0.000 0.849 98 N CB -0.533 37.845 38.487 -0.182 0.000 1.012 98 N HN 0.626 nan 8.380 nan 0.000 0.423 99 M N 0.556 120.146 119.600 -0.016 0.000 2.106 99 M HA -0.171 4.332 4.480 0.037 0.000 0.259 99 M C 1.806 178.144 176.300 0.062 0.000 1.068 99 M CA 1.775 57.147 55.300 0.120 0.000 1.100 99 M CB -0.021 32.448 32.600 -0.219 0.000 1.351 99 M HN 0.188 nan 8.290 nan 0.000 0.404 100 A N -0.625 122.170 122.820 -0.041 0.000 1.930 100 A HA -0.085 4.257 4.320 0.037 0.000 0.217 100 A C 2.007 179.576 177.584 -0.024 0.000 1.175 100 A CA 1.687 53.727 52.037 0.006 0.000 0.627 100 A CB -0.991 17.995 19.000 -0.023 0.000 0.815 100 A HN 0.429 nan 8.150 nan 0.000 0.443 101 V N -0.989 118.810 119.914 -0.192 0.000 2.343 101 V HA -0.259 3.883 4.120 0.037 0.000 0.247 101 V C 2.422 178.355 176.094 -0.270 0.000 1.051 101 V CA 1.803 63.862 62.300 -0.401 0.000 1.036 101 V CB -1.123 30.400 31.823 -0.500 0.000 0.654 101 V HN 0.626 nan 8.190 nan 0.000 0.451 102 Y N -0.820 119.416 120.300 -0.107 0.000 2.181 102 Y HA -0.198 4.375 4.550 0.039 0.000 0.288 102 Y C 2.293 178.187 175.900 -0.009 0.000 1.146 102 Y CA 0.953 58.982 58.100 -0.119 0.000 1.164 102 Y CB -1.233 37.270 38.460 0.071 0.000 0.982 102 Y HN 0.286 nan 8.280 nan 0.000 0.515 103 F N 0.590 120.627 119.950 0.145 0.000 2.269 103 F HA -0.198 4.352 4.527 0.039 0.000 0.301 103 F C 2.153 177.944 175.800 -0.016 0.000 1.082 103 F CA 1.785 59.845 58.000 0.101 0.000 1.360 103 F CB -0.426 38.618 39.000 0.074 0.000 1.041 103 F HN -0.049 nan 8.300 nan 0.000 0.512 104 T N -0.874 113.634 114.554 -0.077 0.000 2.732 104 T HA -0.127 4.245 4.350 0.037 0.000 0.261 104 T C 2.088 176.611 174.700 -0.295 0.000 1.040 104 T CA 1.769 63.741 62.100 -0.214 0.000 1.145 104 T CB -0.491 68.201 68.868 -0.293 0.000 0.866 104 T HN 0.239 nan 8.240 nan 0.000 0.427 105 V N -0.176 119.503 119.914 -0.392 0.000 3.471 105 V HA 0.435 4.577 4.120 0.037 0.000 0.258 105 V C 0.286 176.240 176.094 -0.235 0.000 1.192 105 V CA 0.231 62.282 62.300 -0.414 0.000 1.116 105 V CB -0.307 31.063 31.823 -0.756 0.000 0.792 105 V HN 0.265 nan 8.190 nan 0.000 0.459 106 L N 1.100 122.199 121.223 -0.207 0.000 2.334 106 L HA 0.693 5.055 4.340 0.037 0.000 0.273 106 L C -0.102 176.771 176.870 0.004 0.000 1.013 106 L CA -0.614 54.133 54.840 -0.154 0.000 0.816 106 L CB 1.592 43.392 42.059 -0.432 0.000 1.278 106 L HN 0.079 nan 8.230 nan 0.000 0.431 107 E N -0.165 120.072 120.200 0.061 0.000 2.227 107 E HA 0.189 4.561 4.350 0.037 0.000 0.268 107 E C -0.969 175.789 176.600 0.263 0.000 0.990 107 E CA -0.889 55.590 56.400 0.131 0.000 0.856 107 E CB 1.459 31.201 29.700 0.071 0.000 1.159 107 E HN 0.442 nan 8.360 nan 0.000 0.401 108 H N -0.086 119.073 119.070 0.148 0.000 3.125 108 H HA 0.089 4.667 4.556 0.037 0.000 0.310 108 H C 1.167 176.541 175.328 0.077 0.000 0.980 108 H CA 1.926 58.021 56.048 0.080 0.000 1.422 108 H CB 0.064 29.835 29.762 0.016 0.000 1.432 108 H HN 0.703 nan 8.280 nan 0.000 0.577 109 G N 3.670 112.204 108.800 -0.444 0.000 2.176 109 G HA2 -0.291 3.692 3.960 0.037 0.000 0.253 109 G HA3 -0.291 3.692 3.960 0.037 0.000 0.253 109 G C 0.141 174.999 174.900 -0.071 0.000 0.979 109 G CA 0.146 45.068 45.100 -0.298 0.000 0.641 109 G HN 0.733 nan 8.290 nan 0.000 0.530 110 D N 1.067 121.484 120.400 0.028 0.000 2.378 110 D HA 0.422 5.084 4.640 0.037 0.000 0.238 110 D C 0.853 177.094 176.300 -0.097 0.000 1.180 110 D CA 0.809 54.794 54.000 -0.026 0.000 0.895 110 D CB 0.596 41.367 40.800 -0.050 0.000 1.192 110 D HN 0.111 nan 8.370 nan 0.000 0.438 111 T N 0.967 115.445 114.554 -0.126 0.000 2.817 111 T HA 0.429 4.801 4.350 0.037 0.000 0.293 111 T C -0.066 174.447 174.700 -0.311 0.000 0.964 111 T CA -0.552 61.437 62.100 -0.185 0.000 1.085 111 T CB 0.836 69.646 68.868 -0.096 0.000 0.921 111 T HN -0.012 nan 8.240 nan 0.000 0.502 112 V N 4.120 123.710 119.914 -0.540 0.000 2.735 112 V HA 0.555 4.698 4.120 0.037 0.000 0.310 112 V C -0.711 175.071 176.094 -0.520 0.000 1.061 112 V CA -1.031 60.826 62.300 -0.739 0.000 0.913 112 V CB 1.974 32.847 31.823 -1.584 0.000 1.005 112 V HN 0.669 nan 8.190 nan 0.000 0.428 113 L N 3.742 124.839 121.223 -0.210 0.000 2.305 113 L HA 0.963 5.326 4.340 0.037 0.000 0.284 113 L C 0.176 177.137 176.870 0.151 0.000 1.013 113 L CA 0.503 55.359 54.840 0.027 0.000 0.819 113 L CB 0.965 43.118 42.059 0.157 0.000 1.227 113 L HN 0.809 nan 8.230 nan 0.000 0.417 114 G N 3.908 112.775 108.800 0.111 0.000 2.798 114 G HA2 0.428 4.410 3.960 0.037 0.000 0.286 114 G HA3 0.428 4.410 3.960 0.037 0.000 0.286 114 G C -1.260 173.257 174.900 -0.638 0.000 1.389 114 G CA -0.979 44.115 45.100 -0.010 0.000 0.894 114 G HN 0.643 nan 8.290 nan 0.000 0.488 115 M N 1.608 120.796 119.600 -0.688 0.000 2.228 115 M HA 0.151 4.654 4.480 0.037 0.000 0.351 115 M C 0.630 176.647 176.300 -0.472 0.000 1.233 115 M CA -0.616 54.143 55.300 -0.901 0.000 1.129 115 M CB 0.424 32.843 32.600 -0.301 0.000 1.604 115 M HN 0.604 nan 8.290 nan 0.000 0.457 116 N N 4.246 122.644 118.700 -0.503 0.000 2.294 116 N HA -0.081 4.681 4.740 0.037 0.000 0.263 116 N C 0.689 176.027 175.510 -0.287 0.000 1.281 116 N CA 0.336 53.127 53.050 -0.431 0.000 0.846 116 N CB 0.516 38.550 38.487 -0.756 0.000 1.061 116 N HN 0.797 nan 8.380 nan 0.000 0.478 117 L N 2.455 123.538 121.223 -0.233 0.000 2.131 117 L HA -0.152 4.210 4.340 0.037 0.000 0.210 117 L C 1.918 178.703 176.870 -0.142 0.000 1.092 117 L CA 0.992 55.725 54.840 -0.178 0.000 0.759 117 L CB -0.419 41.522 42.059 -0.197 0.000 0.903 117 L HN 0.515 nan 8.230 nan 0.000 0.435 118 S N -1.953 113.661 115.700 -0.144 0.000 2.522 118 S HA -0.062 4.431 4.470 0.037 0.000 0.227 118 S C 1.394 176.044 174.600 0.083 0.000 0.986 118 S CA 0.417 58.585 58.200 -0.053 0.000 0.929 118 S CB -0.223 62.953 63.200 -0.040 0.000 0.769 118 S HN 0.566 nan 8.310 nan 0.000 0.529 119 H N -0.800 118.177 119.070 -0.155 0.000 2.586 119 H HA 0.317 4.895 4.556 0.037 0.000 0.273 119 H C 1.596 176.900 175.328 -0.039 0.000 0.997 119 H CA 0.164 56.145 56.048 -0.113 0.000 1.177 119 H CB 0.659 30.347 29.762 -0.123 0.000 1.471 119 H HN 0.497 nan 8.280 nan 0.000 0.538 120 G N 0.475 109.311 108.800 0.059 0.000 2.672 120 G HA2 -0.180 3.803 3.960 0.037 0.000 0.197 120 G HA3 -0.180 3.803 3.960 0.037 0.000 0.197 120 G C 0.739 175.660 174.900 0.035 0.000 0.995 120 G CA -0.360 44.774 45.100 0.056 0.000 0.754 120 G HN 0.511 nan 8.290 nan 0.000 0.505 121 G N -0.057 108.744 108.800 0.002 0.000 2.614 121 G HA2 0.429 4.411 3.960 0.037 0.000 0.239 121 G HA3 0.429 4.411 3.960 0.037 0.000 0.239 121 G C -0.131 174.745 174.900 -0.040 0.000 1.240 121 G CA 0.253 45.389 45.100 0.060 0.000 0.842 121 G HN 0.464 nan 8.290 nan 0.000 0.584 122 H N 0.908 119.766 119.070 -0.352 0.000 2.495 122 H HA 0.169 4.747 4.556 0.037 0.000 0.350 122 H C 1.389 176.460 175.328 -0.429 0.000 1.202 122 H CA -0.850 54.892 56.048 -0.510 0.000 1.322 122 H CB 1.660 30.939 29.762 -0.804 0.000 1.544 122 H HN 0.314 nan 8.280 nan 0.000 0.565 123 L N 2.170 122.772 121.223 -1.035 0.000 2.051 123 L HA -0.224 4.138 4.340 0.037 0.000 0.214 123 L C 2.420 179.036 176.870 -0.424 0.000 1.076 123 L CA 2.416 56.854 54.840 -0.670 0.000 0.758 123 L CB -0.478 41.143 42.059 -0.731 0.000 0.890 123 L HN 0.843 nan 8.230 nan 0.000 0.433 124 T N -4.473 109.940 114.554 -0.235 0.000 3.215 124 T HA -0.056 4.316 4.350 0.037 0.000 0.254 124 T C 0.714 175.446 174.700 0.053 0.000 1.149 124 T CA 0.271 62.369 62.100 -0.003 0.000 1.042 124 T CB -0.660 68.390 68.868 0.303 0.000 0.966 124 T HN 0.335 nan 8.240 nan 0.000 0.534 125 H N 0.741 119.674 119.070 -0.229 0.000 2.524 125 H HA 0.530 5.108 4.556 0.037 0.000 0.297 125 H C 1.591 176.249 175.328 -1.117 0.000 1.115 125 H CA -0.940 54.870 56.048 -0.397 0.000 1.027 125 H CB -0.109 29.590 29.762 -0.104 0.000 1.591 125 H HN 0.534 nan 8.280 nan 0.000 0.543 126 G N -0.031 107.989 108.800 -1.300 0.000 2.175 126 G HA2 -0.265 3.717 3.960 0.037 0.000 0.182 126 G HA3 -0.265 3.717 3.960 0.037 0.000 0.182 126 G C 0.502 175.072 174.900 -0.549 0.000 1.003 126 G CA 0.128 44.413 45.100 -1.358 0.000 0.666 126 G HN 0.519 nan 8.290 nan 0.000 0.506 127 S N 1.354 116.802 115.700 -0.420 0.000 2.552 127 S HA 0.376 4.868 4.470 0.037 0.000 0.289 127 S C 0.066 174.545 174.600 -0.201 0.000 1.304 127 S CA 0.126 58.168 58.200 -0.263 0.000 1.063 127 S CB 1.108 64.168 63.200 -0.234 0.000 0.848 127 S HN 0.173 nan 8.310 nan 0.000 0.499 128 P HA -0.017 nan 4.420 nan 0.000 0.230 128 P C 0.960 178.226 177.300 -0.057 0.000 1.158 128 P CA 0.784 63.834 63.100 -0.082 0.000 0.769 128 P CB -0.312 31.355 31.700 -0.055 0.000 0.807 129 V N -4.424 115.456 119.914 -0.058 0.000 3.483 129 V HA 0.292 4.434 4.120 0.037 0.000 0.301 129 V C 0.633 176.717 176.094 -0.018 0.000 1.389 129 V CA -0.481 61.805 62.300 -0.023 0.000 1.101 129 V CB -0.877 30.943 31.823 -0.004 0.000 0.971 129 V HN 0.008 nan 8.190 nan 0.000 0.434 130 N N 0.549 119.212 118.700 -0.061 0.000 2.443 130 N HA 0.259 5.021 4.740 0.037 0.000 0.293 130 N C 0.963 176.453 175.510 -0.034 0.000 1.159 130 N CA -0.116 52.910 53.050 -0.040 0.000 0.904 130 N CB 2.185 40.581 38.487 -0.151 0.000 1.214 130 N HN 0.198 nan 8.380 nan 0.000 0.513 131 F N 1.858 121.826 119.950 0.031 0.000 2.161 131 F HA -0.145 4.404 4.527 0.037 0.000 0.300 131 F C 2.369 178.209 175.800 0.065 0.000 1.089 131 F CA 1.409 59.436 58.000 0.046 0.000 1.282 131 F CB -1.062 37.987 39.000 0.081 0.000 1.010 131 F HN 0.462 nan 8.300 nan 0.000 0.485 132 S N 0.702 115.780 115.700 -1.037 0.000 2.359 132 S HA -0.144 4.349 4.470 0.037 0.000 0.223 132 S C 2.339 176.858 174.600 -0.135 0.000 1.039 132 S CA 1.245 59.125 58.200 -0.534 0.000 1.042 132 S CB -1.808 61.005 63.200 -0.645 0.000 0.915 132 S HN 0.582 nan 8.310 nan 0.000 0.439 133 G N 0.684 109.333 108.800 -0.252 0.000 2.422 133 G HA2 -0.011 3.972 3.960 0.037 0.000 0.218 133 G HA3 -0.011 3.972 3.960 0.037 0.000 0.218 133 G C 1.418 176.288 174.900 -0.051 0.000 1.140 133 G CA 0.804 45.836 45.100 -0.114 0.000 0.775 133 G HN 0.485 nan 8.290 nan 0.000 0.545 134 V N 0.188 120.062 119.914 -0.067 0.000 2.407 134 V HA -0.103 4.039 4.120 0.037 0.000 0.245 134 V C 2.911 178.957 176.094 -0.080 0.000 1.041 134 V CA 1.509 63.788 62.300 -0.035 0.000 1.040 134 V CB -0.103 31.729 31.823 0.014 0.000 0.671 134 V HN 0.245 nan 8.190 nan 0.000 0.455 135 Q N -1.033 118.650 119.800 -0.196 0.000 2.137 135 Q HA 0.019 4.382 4.340 0.037 0.000 0.198 135 Q C 0.167 175.719 176.000 -0.748 0.000 0.960 135 Q CA 1.173 56.692 55.803 -0.475 0.000 0.847 135 Q CB -0.031 28.146 28.738 -0.935 0.000 0.915 135 Q HN 0.664 nan 8.270 nan 0.000 0.448 136 Y N -0.693 119.580 120.300 -0.045 0.000 2.630 136 Y HA 0.365 4.937 4.550 0.037 0.000 0.337 136 Y C 0.184 176.033 175.900 -0.084 0.000 1.051 136 Y CA -1.962 56.061 58.100 -0.127 0.000 1.121 136 Y CB 0.537 38.879 38.460 -0.197 0.000 1.299 136 Y HN -0.157 nan 8.280 nan 0.000 0.498 137 N N 1.013 119.714 118.700 0.002 0.000 2.645 137 N HA 0.231 4.994 4.740 0.037 0.000 0.233 137 N C -1.824 173.628 175.510 -0.095 0.000 1.058 137 N CA -0.159 52.868 53.050 -0.039 0.000 0.942 137 N CB -0.339 38.103 38.487 -0.076 0.000 1.210 137 N HN 0.407 nan 8.380 nan 0.000 0.512 138 F N 2.342 122.227 119.950 -0.109 0.000 2.396 138 F HA 0.322 4.871 4.527 0.037 0.000 0.343 138 F C 0.655 176.355 175.800 -0.167 0.000 1.104 138 F CA -0.458 57.462 58.000 -0.134 0.000 1.161 138 F CB 1.053 39.974 39.000 -0.133 0.000 1.146 138 F HN 0.161 nan 8.300 nan 0.000 0.522 139 V N 0.652 120.537 119.914 -0.049 0.000 2.864 139 V HA 0.984 5.126 4.120 0.037 0.000 0.314 139 V C -0.653 175.409 176.094 -0.054 0.000 1.073 139 V CA -1.098 61.111 62.300 -0.152 0.000 0.956 139 V CB 1.280 32.844 31.823 -0.430 0.000 1.023 139 V HN 0.912 nan 8.190 nan 0.000 0.435 140 A N 2.669 125.440 122.820 -0.083 0.000 2.380 140 A HA 0.959 5.302 4.320 0.037 0.000 0.315 140 A C -1.025 176.514 177.584 -0.074 0.000 1.101 140 A CA -0.735 51.213 52.037 -0.148 0.000 0.771 140 A CB 1.566 20.435 19.000 -0.219 0.000 1.287 140 A HN 1.605 nan 8.150 nan 0.000 0.436 141 Y N -0.386 119.906 120.300 -0.012 0.000 2.487 141 Y HA 0.836 5.408 4.550 0.037 0.000 0.337 141 Y C 0.420 176.291 175.900 -0.049 0.000 1.076 141 Y CA -0.935 57.160 58.100 -0.009 0.000 1.115 141 Y CB 0.976 39.443 38.460 0.010 0.000 1.235 141 Y HN 0.810 nan 8.280 nan 0.000 0.468 142 G N 0.454 109.381 108.800 0.211 0.000 2.788 142 G HA2 0.607 4.589 3.960 0.037 0.000 0.293 142 G HA3 0.607 4.589 3.960 0.037 0.000 0.293 142 G C -1.019 174.095 174.900 0.356 0.000 1.305 142 G CA -0.708 44.538 45.100 0.244 0.000 1.005 142 G HN 1.086 nan 8.290 nan 0.000 0.496 143 V N -1.946 118.266 119.914 0.496 0.000 2.837 143 V HA 0.504 4.647 4.120 0.037 0.000 0.310 143 V C 0.189 176.476 176.094 0.323 0.000 1.059 143 V CA -1.120 61.354 62.300 0.291 0.000 1.004 143 V CB 1.742 33.717 31.823 0.254 0.000 1.045 143 V HN 0.695 nan 8.190 nan 0.000 0.465 144 D N 3.055 123.587 120.400 0.219 0.000 2.455 144 D HA 0.139 4.801 4.640 0.037 0.000 0.241 144 D C -1.690 174.702 176.300 0.153 0.000 1.138 144 D CA -1.114 52.974 54.000 0.145 0.000 0.877 144 D CB 2.031 42.870 40.800 0.066 0.000 1.187 144 D HN 0.448 nan 8.370 nan 0.000 0.451 145 P HA -0.071 nan 4.420 nan 0.000 0.222 145 P C 0.501 177.718 177.300 -0.138 0.000 1.147 145 P CA 0.969 63.919 63.100 -0.250 0.000 0.790 145 P CB 0.511 31.835 31.700 -0.627 0.000 0.780 146 E N -1.450 118.630 120.200 -0.200 0.000 2.228 146 E HA -0.018 4.354 4.350 0.037 0.000 0.197 146 E C 1.944 178.241 176.600 -0.506 0.000 0.909 146 E CA 1.330 57.550 56.400 -0.300 0.000 0.911 146 E CB -1.127 28.474 29.700 -0.165 0.000 0.887 146 E HN 0.222 nan 8.360 nan 0.000 0.481 147 T N -1.970 112.402 114.554 -0.302 0.000 3.043 147 T HA -0.065 4.307 4.350 0.037 0.000 0.263 147 T C 0.156 174.751 174.700 -0.174 0.000 1.094 147 T CA 0.722 62.687 62.100 -0.225 0.000 1.127 147 T CB -0.179 68.656 68.868 -0.055 0.000 0.905 147 T HN 0.149 nan 8.240 nan 0.000 0.490 148 H N -0.660 118.455 119.070 0.076 0.000 2.958 148 H HA -0.105 4.474 4.556 0.037 0.000 0.274 148 H C -0.239 175.206 175.328 0.195 0.000 1.184 148 H CA 0.439 56.551 56.048 0.108 0.000 1.143 148 H CB -2.660 27.142 29.762 0.066 0.000 1.297 148 H HN 0.411 nan 8.280 nan 0.000 0.356 149 V N 1.392 121.465 119.914 0.266 0.000 2.539 149 V HA 0.238 4.380 4.120 0.037 0.000 0.292 149 V C 1.628 177.866 176.094 0.240 0.000 1.045 149 V CA -0.761 61.737 62.300 0.329 0.000 0.945 149 V CB 1.971 33.930 31.823 0.226 0.000 0.993 149 V HN 0.167 nan 8.190 nan 0.000 0.464 150 I N 3.467 124.147 120.570 0.182 0.000 2.906 150 I HA -0.075 4.117 4.170 0.037 0.000 0.302 150 I C 0.630 176.589 176.117 -0.264 0.000 1.220 150 I CA 0.678 61.873 61.300 -0.174 0.000 1.441 150 I CB 0.125 37.794 38.000 -0.551 0.000 1.336 150 I HN 0.650 nan 8.210 nan 0.000 0.565 151 D N 6.691 126.988 120.400 -0.172 0.000 2.411 151 D HA 0.065 4.727 4.640 0.037 0.000 0.225 151 D C 0.499 176.641 176.300 -0.263 0.000 1.156 151 D CA -0.095 53.842 54.000 -0.104 0.000 0.874 151 D CB 0.484 41.297 40.800 0.021 0.000 1.034 151 D HN 0.335 nan 8.370 nan 0.000 0.502 152 Y N 1.653 121.875 120.300 -0.130 0.000 2.421 152 Y HA -0.100 4.473 4.550 0.037 0.000 0.292 152 Y C 1.941 177.730 175.900 -0.185 0.000 1.136 152 Y CA 0.645 58.594 58.100 -0.251 0.000 1.255 152 Y CB 0.255 38.557 38.460 -0.263 0.000 0.991 152 Y HN 0.406 nan 8.280 nan 0.000 0.552 153 D N -0.229 120.176 120.400 0.009 0.000 2.183 153 D HA -0.160 4.503 4.640 0.037 0.000 0.203 153 D C 1.480 177.769 176.300 -0.017 0.000 0.969 153 D CA 1.357 55.353 54.000 -0.006 0.000 0.842 153 D CB -0.162 40.643 40.800 0.009 0.000 0.957 153 D HN 0.414 nan 8.370 nan 0.000 0.484 154 D N 0.391 120.779 120.400 -0.019 0.000 2.149 154 D HA -0.106 4.557 4.640 0.037 0.000 0.201 154 D C 2.138 178.441 176.300 0.005 0.000 0.972 154 D CA 0.440 54.452 54.000 0.019 0.000 0.835 154 D CB 0.211 41.052 40.800 0.068 0.000 0.966 154 D HN -0.108 nan 8.370 nan 0.000 0.476 155 V N 0.665 120.501 119.914 -0.130 0.000 2.287 155 V HA -0.247 3.895 4.120 0.037 0.000 0.248 155 V C 2.634 178.673 176.094 -0.093 0.000 1.053 155 V CA 2.151 64.317 62.300 -0.225 0.000 1.027 155 V CB -0.652 30.780 31.823 -0.652 0.000 0.646 155 V HN 0.232 nan 8.190 nan 0.000 0.447 156 R N 0.057 120.500 120.500 -0.095 0.000 2.081 156 R HA -0.218 4.145 4.340 0.037 0.000 0.235 156 R C 2.400 178.693 176.300 -0.012 0.000 1.131 156 R CA 2.041 58.113 56.100 -0.046 0.000 0.960 156 R CB -0.290 29.983 30.300 -0.046 0.000 0.856 156 R HN 0.704 nan 8.270 nan 0.000 0.436 157 E N 0.270 120.468 120.200 -0.003 0.000 2.047 157 E HA -0.194 4.178 4.350 0.037 0.000 0.191 157 E C 1.497 178.105 176.600 0.013 0.000 0.987 157 E CA 1.081 57.482 56.400 0.001 0.000 0.799 157 E CB 0.179 29.884 29.700 0.008 0.000 0.752 157 E HN 0.161 nan 8.360 nan 0.000 0.449 158 K N 0.380 120.824 120.400 0.073 0.000 2.057 158 K HA -0.115 4.228 4.320 0.037 0.000 0.207 158 K C 2.101 178.795 176.600 0.158 0.000 1.049 158 K CA 1.108 57.498 56.287 0.173 0.000 0.931 158 K CB -0.510 32.146 32.500 0.259 0.000 0.714 158 K HN 0.213 nan 8.250 nan 0.000 0.440 159 A N 1.706 124.589 122.820 0.105 0.000 1.877 159 A HA -0.179 4.163 4.320 0.037 0.000 0.216 159 A C 2.246 179.854 177.584 0.039 0.000 1.186 159 A CA 1.488 53.575 52.037 0.084 0.000 0.620 159 A CB -0.405 18.630 19.000 0.058 0.000 0.822 159 A HN 0.272 nan 8.150 nan 0.000 0.443 160 R N -1.317 119.186 120.500 0.005 0.000 2.115 160 R HA -0.025 4.337 4.340 0.037 0.000 0.230 160 R C 2.077 178.344 176.300 -0.055 0.000 1.111 160 R CA 1.241 57.329 56.100 -0.019 0.000 0.976 160 R CB -0.389 29.898 30.300 -0.023 0.000 0.870 160 R HN 0.506 nan 8.270 nan 0.000 0.445 161 L N -0.106 121.048 121.223 -0.114 0.000 2.068 161 L HA -0.073 4.290 4.340 0.037 0.000 0.204 161 L C 1.776 178.471 176.870 -0.291 0.000 1.076 161 L CA 1.864 56.556 54.840 -0.246 0.000 0.753 161 L CB -0.301 41.511 42.059 -0.410 0.000 0.910 161 L HN 0.162 nan 8.230 nan 0.000 0.439 162 H N 0.400 119.473 119.070 0.004 0.000 2.544 162 H HA 0.234 4.812 4.556 0.037 0.000 0.269 162 H C 0.017 175.337 175.328 -0.012 0.000 0.970 162 H CA 0.189 56.235 56.048 -0.004 0.000 1.219 162 H CB 0.187 29.946 29.762 -0.004 0.000 1.421 162 H HN 0.174 nan 8.280 nan 0.000 0.555 163 R N 0.439 120.985 120.500 0.076 0.000 3.127 163 R HA -0.105 4.258 4.340 0.037 0.000 0.247 163 R C -2.605 173.714 176.300 0.033 0.000 0.896 163 R CA 0.041 56.164 56.100 0.039 0.000 0.624 163 R CB -2.405 27.906 30.300 0.018 0.000 1.154 163 R HN 0.433 nan 8.270 nan 0.000 0.474 164 P HA 0.073 nan 4.420 nan 0.000 0.272 164 P C 0.568 177.861 177.300 -0.012 0.000 1.223 164 P CA -0.259 62.833 63.100 -0.013 0.000 0.784 164 P CB 0.895 32.587 31.700 -0.013 0.000 0.923 165 K N 1.522 121.898 120.400 -0.039 0.000 2.228 165 K HA 0.130 4.472 4.320 0.037 0.000 0.202 165 K C 0.487 177.130 176.600 0.071 0.000 1.051 165 K CA 0.569 56.861 56.287 0.007 0.000 0.960 165 K CB 0.149 32.643 32.500 -0.011 0.000 0.743 165 K HN 0.392 nan 8.250 nan 0.000 0.458 166 L N 1.436 122.660 121.223 0.002 0.000 2.445 166 L HA 0.466 4.829 4.340 0.037 0.000 0.262 166 L C -1.517 175.372 176.870 0.032 0.000 0.974 166 L CA -0.857 54.016 54.840 0.054 0.000 0.822 166 L CB 2.014 44.040 42.059 -0.055 0.000 1.339 166 L HN -0.022 nan 8.230 nan 0.000 0.409 167 I N 3.956 124.604 120.570 0.129 0.000 2.433 167 I HA 0.411 4.603 4.170 0.037 0.000 0.292 167 I C -0.583 175.632 176.117 0.164 0.000 1.001 167 I CA -0.821 60.581 61.300 0.171 0.000 1.119 167 I CB 2.157 40.310 38.000 0.255 0.000 1.289 167 I HN 0.191 nan 8.210 nan 0.000 0.438 168 V N 5.490 125.493 119.914 0.149 0.000 2.398 168 V HA 0.703 4.845 4.120 0.037 0.000 0.286 168 V C 0.197 176.282 176.094 -0.014 0.000 1.026 168 V CA -0.417 61.906 62.300 0.038 0.000 0.868 168 V CB 1.477 33.270 31.823 -0.050 0.000 0.982 168 V HN 0.837 nan 8.190 nan 0.000 0.443 169 A N 4.157 126.860 122.820 -0.195 0.000 2.355 169 A HA 1.053 5.395 4.320 0.037 0.000 0.324 169 A C 0.013 177.520 177.584 -0.129 0.000 1.117 169 A CA 0.051 51.834 52.037 -0.424 0.000 0.785 169 A CB 1.547 19.848 19.000 -1.165 0.000 1.254 169 A HN 2.474 nan 8.150 nan 0.000 0.453 170 A N -0.767 122.044 122.820 -0.015 0.000 2.435 170 A HA 0.562 4.904 4.320 0.037 0.000 0.686 170 A C -0.265 177.444 177.584 0.208 0.000 0.139 170 A CA -0.004 52.116 52.037 0.137 0.000 0.026 170 A CB -1.499 17.610 19.000 0.181 0.000 3.973 170 A HN 2.952 nan 8.150 nan 0.000 0.548 171 A N -0.671 122.282 122.820 0.221 0.000 2.602 171 A HA 0.885 5.227 4.320 0.037 0.000 0.290 171 A C 0.545 178.201 177.584 0.119 0.000 1.114 171 A CA 0.561 52.716 52.037 0.196 0.000 0.683 171 A CB 0.940 20.046 19.000 0.177 0.000 1.281 171 A HN 1.984 nan 8.150 nan 0.000 0.416 172 S N -0.432 115.292 115.700 0.039 0.000 2.535 172 S HA 0.427 4.920 4.470 0.037 0.000 0.214 172 S C 0.670 175.053 174.600 -0.362 0.000 0.980 172 S CA 0.761 58.871 58.200 -0.150 0.000 0.907 172 S CB 0.533 63.788 63.200 0.091 0.000 0.790 172 S HN 1.699 nan 8.310 nan 0.000 0.510 173 A N 0.882 123.624 122.820 -0.130 0.000 3.339 173 A HA 0.479 4.821 4.320 0.037 0.000 0.219 173 A C -1.013 176.595 177.584 0.040 0.000 0.974 173 A CA -0.319 51.652 52.037 -0.110 0.000 1.050 173 A CB 0.113 19.061 19.000 -0.085 0.000 1.271 173 A HN 0.299 nan 8.150 nan 0.000 0.565 174 Y N 1.881 122.139 120.300 -0.069 0.000 2.326 174 Y HA 0.573 5.145 4.550 0.037 0.000 0.331 174 Y C -2.309 173.593 175.900 0.003 0.000 0.962 174 Y CA -2.264 55.837 58.100 0.003 0.000 1.167 174 Y CB 2.363 40.865 38.460 0.071 0.000 1.148 174 Y HN 0.251 nan 8.280 nan 0.000 0.463 175 P HA 0.132 nan 4.420 nan 0.000 0.257 175 P C -0.211 176.875 177.300 -0.356 0.000 1.281 175 P CA 0.496 63.415 63.100 -0.301 0.000 0.826 175 P CB 0.542 32.113 31.700 -0.215 0.000 1.237 176 R N -0.198 119.881 120.500 -0.701 0.000 2.919 176 R HA 0.507 4.870 4.340 0.037 0.000 0.260 176 R C 0.396 176.659 176.300 -0.062 0.000 1.067 176 R CA -1.531 54.341 56.100 -0.380 0.000 1.003 176 R CB 0.547 30.603 30.300 -0.406 0.000 1.192 176 R HN -0.002 nan 8.270 nan 0.000 0.488 177 I N 1.779 122.368 120.570 0.032 0.000 2.692 177 I HA 0.066 4.258 4.170 0.037 0.000 0.284 177 I C 0.511 176.734 176.117 0.178 0.000 1.159 177 I CA 0.348 61.674 61.300 0.043 0.000 1.423 177 I CB 0.405 38.273 38.000 -0.221 0.000 1.380 177 I HN 0.236 nan 8.210 nan 0.000 0.580 178 I N 5.171 125.837 120.570 0.159 0.000 2.385 178 I HA 0.115 4.308 4.170 0.037 0.000 0.294 178 I C 0.067 175.930 176.117 -0.423 0.000 0.988 178 I CA -0.368 60.938 61.300 0.010 0.000 1.265 178 I CB 1.093 39.046 38.000 -0.078 0.000 1.388 178 I HN 0.486 nan 8.210 nan 0.000 0.480 179 D N 6.374 126.700 120.400 -0.123 0.000 2.468 179 D HA 0.139 4.801 4.640 0.037 0.000 0.218 179 D C 0.749 176.956 176.300 -0.154 0.000 1.155 179 D CA -0.043 53.778 54.000 -0.299 0.000 0.924 179 D CB 0.351 40.861 40.800 -0.483 0.000 1.029 179 D HN 0.341 nan 8.370 nan 0.000 0.515 180 F N 1.873 121.825 119.950 0.004 0.000 2.234 180 F HA -0.112 4.438 4.527 0.037 0.000 0.299 180 F C 2.518 178.150 175.800 -0.281 0.000 1.087 180 F CA 0.595 58.577 58.000 -0.030 0.000 1.340 180 F CB -0.057 38.912 39.000 -0.051 0.000 1.031 180 F HN 0.439 nan 8.300 nan 0.000 0.500 181 A N 0.543 123.035 122.820 -0.547 0.000 1.902 181 A HA -0.192 4.151 4.320 0.037 0.000 0.217 181 A C 2.234 179.724 177.584 -0.156 0.000 1.181 181 A CA 1.517 53.260 52.037 -0.490 0.000 0.623 181 A CB -0.486 18.243 19.000 -0.452 0.000 0.818 181 A HN 0.273 nan 8.150 nan 0.000 0.443 182 K N -1.535 118.741 120.400 -0.207 0.000 2.097 182 K HA -0.057 4.286 4.320 0.037 0.000 0.205 182 K C 1.692 178.225 176.600 -0.111 0.000 1.050 182 K CA 1.256 57.407 56.287 -0.227 0.000 0.938 182 K CB -0.345 31.841 32.500 -0.523 0.000 0.718 182 K HN 0.482 nan 8.250 nan 0.000 0.442 183 F N 1.425 121.385 119.950 0.017 0.000 2.134 183 F HA -0.197 4.353 4.527 0.038 0.000 0.299 183 F C 2.673 178.521 175.800 0.081 0.000 1.097 183 F CA 1.324 59.374 58.000 0.083 0.000 1.264 183 F CB -0.199 38.897 39.000 0.160 0.000 1.001 183 F HN -0.054 nan 8.300 nan 0.000 0.479 184 R N 0.899 121.556 120.500 0.262 0.000 2.075 184 R HA -0.151 4.212 4.340 0.037 0.000 0.232 184 R C 2.061 178.438 176.300 0.128 0.000 1.126 184 R CA 1.724 57.944 56.100 0.200 0.000 0.963 184 R CB -0.814 29.624 30.300 0.230 0.000 0.858 184 R HN 0.385 nan 8.270 nan 0.000 0.435 185 E N -0.112 120.133 120.200 0.076 0.000 2.085 185 E HA -0.194 4.178 4.350 0.037 0.000 0.194 185 E C 1.878 178.495 176.600 0.028 0.000 0.994 185 E CA 1.728 58.150 56.400 0.036 0.000 0.801 185 E CB -0.130 29.566 29.700 -0.007 0.000 0.743 185 E HN 0.432 nan 8.360 nan 0.000 0.453 186 I N 0.719 121.299 120.570 0.016 0.000 2.252 186 I HA -0.233 3.959 4.170 0.037 0.000 0.245 186 I C 2.601 178.749 176.117 0.052 0.000 1.102 186 I CA 0.905 62.211 61.300 0.009 0.000 1.385 186 I CB -0.324 37.651 38.000 -0.041 0.000 1.064 186 I HN 0.140 nan 8.210 nan 0.000 0.414 187 A N 0.623 123.507 122.820 0.105 0.000 1.908 187 A HA -0.261 4.081 4.320 0.037 0.000 0.218 187 A C 1.946 179.582 177.584 0.086 0.000 1.181 187 A CA 2.217 54.329 52.037 0.126 0.000 0.627 187 A CB -0.631 18.491 19.000 0.204 0.000 0.818 187 A HN 0.344 nan 8.150 nan 0.000 0.445 188 D N -0.791 119.659 120.400 0.085 0.000 2.144 188 D HA -0.145 4.517 4.640 0.037 0.000 0.199 188 D C 1.879 178.196 176.300 0.028 0.000 0.984 188 D CA 1.407 55.441 54.000 0.058 0.000 0.834 188 D CB -0.366 40.469 40.800 0.058 0.000 0.955 188 D HN 0.741 nan 8.370 nan 0.000 0.465 189 E N 0.378 120.593 120.200 0.025 0.000 2.085 189 E HA -0.152 4.220 4.350 0.037 0.000 0.194 189 E C 1.726 178.330 176.600 0.006 0.000 0.994 189 E CA 1.289 57.695 56.400 0.011 0.000 0.801 189 E CB 0.271 29.974 29.700 0.005 0.000 0.743 189 E HN 0.235 nan 8.360 nan 0.000 0.453 190 V N -3.316 116.605 119.914 0.011 0.000 3.621 190 V HA 0.429 4.572 4.120 0.037 0.000 0.285 190 V C 0.944 177.034 176.094 -0.008 0.000 1.346 190 V CA 0.331 62.635 62.300 0.005 0.000 1.104 190 V CB 0.052 31.885 31.823 0.015 0.000 0.913 190 V HN 0.270 nan 8.190 nan 0.000 0.432 191 G N 0.412 109.202 108.800 -0.016 0.000 2.298 191 G HA2 0.063 4.045 3.960 0.037 0.000 0.287 191 G HA3 0.063 4.045 3.960 0.037 0.000 0.287 191 G C 0.135 174.976 174.900 -0.098 0.000 1.075 191 G CA 0.418 45.483 45.100 -0.058 0.000 0.960 191 G HN 1.678 nan 8.290 nan 0.000 0.502 192 A N -0.579 122.209 122.820 -0.054 0.000 2.330 192 A HA 0.880 5.222 4.320 0.037 0.000 0.329 192 A C -0.096 177.455 177.584 -0.055 0.000 1.135 192 A CA -0.863 51.149 52.037 -0.042 0.000 0.817 192 A CB 1.061 20.093 19.000 0.053 0.000 1.269 192 A HN 0.550 nan 8.150 nan 0.000 0.469 193 Y N -0.242 120.053 120.300 -0.009 0.000 2.299 193 Y HA 0.427 5.000 4.550 0.038 0.000 0.335 193 Y C 0.244 176.285 175.900 0.234 0.000 1.287 193 Y CA 0.191 58.268 58.100 -0.038 0.000 1.424 193 Y CB 0.860 39.294 38.460 -0.044 0.000 1.326 193 Y HN 0.554 nan 8.280 nan 0.000 0.567 194 L N 3.912 125.531 121.223 0.659 0.000 2.333 194 L HA 0.532 4.894 4.340 0.037 0.000 0.280 194 L C -0.995 176.077 176.870 0.337 0.000 1.004 194 L CA -0.878 54.198 54.840 0.393 0.000 0.820 194 L CB 1.302 43.534 42.059 0.289 0.000 1.247 194 L HN 0.717 nan 8.230 nan 0.000 0.416 195 M N 5.757 125.499 119.600 0.237 0.000 2.243 195 M HA 0.613 5.115 4.480 0.037 0.000 0.324 195 M C -1.738 174.583 176.300 0.034 0.000 1.031 195 M CA -0.615 54.794 55.300 0.181 0.000 0.949 195 M CB 1.589 34.284 32.600 0.158 0.000 1.615 195 M HN 0.423 nan 8.290 nan 0.000 0.430 196 V N 4.317 124.209 119.914 -0.037 0.000 2.384 196 V HA 0.276 4.418 4.120 0.037 0.000 0.287 196 V C -0.631 175.401 176.094 -0.103 0.000 1.020 196 V CA -0.563 61.658 62.300 -0.132 0.000 0.850 196 V CB 1.523 33.133 31.823 -0.354 0.000 0.987 196 V HN 0.767 nan 8.190 nan 0.000 0.436 197 D N 5.803 126.174 120.400 -0.048 0.000 2.456 197 D HA 0.244 4.906 4.640 0.037 0.000 0.219 197 D C 0.766 177.065 176.300 -0.001 0.000 1.126 197 D CA -0.472 53.526 54.000 -0.003 0.000 0.890 197 D CB 1.139 42.017 40.800 0.131 0.000 1.025 197 D HN 0.605 nan 8.370 nan 0.000 0.511 198 M N 1.765 121.316 119.600 -0.081 0.000 2.530 198 M HA 0.367 4.870 4.480 0.037 0.000 0.231 198 M C 1.347 177.603 176.300 -0.073 0.000 1.180 198 M CA -0.390 54.865 55.300 -0.075 0.000 0.985 198 M CB 0.658 33.159 32.600 -0.165 0.000 1.623 198 M HN 0.140 nan 8.290 nan 0.000 0.475 199 A N 1.094 123.867 122.820 -0.078 0.000 1.896 199 A HA -0.263 4.079 4.320 0.037 0.000 0.220 199 A C 1.832 179.333 177.584 -0.138 0.000 1.206 199 A CA 2.509 54.461 52.037 -0.142 0.000 0.647 199 A CB -1.322 17.566 19.000 -0.187 0.000 0.828 199 A HN 0.749 nan 8.150 nan 0.000 0.455 200 H N -0.443 118.586 119.070 -0.069 0.000 2.389 200 H HA 0.017 4.597 4.556 0.040 0.000 0.299 200 H C 1.716 176.941 175.328 -0.171 0.000 1.081 200 H CA 1.788 57.816 56.048 -0.034 0.000 1.345 200 H CB -0.093 29.760 29.762 0.152 0.000 1.393 200 H HN 0.667 nan 8.280 nan 0.000 0.520 201 I N -3.016 117.556 120.570 0.004 0.000 3.928 201 I HA 0.385 4.577 4.170 0.037 0.000 0.335 201 I C 1.904 178.002 176.117 -0.032 0.000 1.325 201 I CA 0.287 61.542 61.300 -0.074 0.000 1.107 201 I CB 0.335 38.268 38.000 -0.112 0.000 1.014 201 I HN 0.067 nan 8.210 nan 0.000 0.400 202 A N 2.138 124.947 122.820 -0.019 0.000 1.940 202 A HA -0.069 4.273 4.320 0.037 0.000 0.219 202 A C 2.339 180.082 177.584 0.265 0.000 1.176 202 A CA 1.975 54.063 52.037 0.086 0.000 0.631 202 A CB -1.349 17.649 19.000 -0.004 0.000 0.814 202 A HN 0.550 nan 8.150 nan 0.000 0.446 203 G N -0.332 108.599 108.800 0.218 0.000 2.408 203 G HA2 -0.109 3.873 3.960 0.037 0.000 0.217 203 G HA3 -0.109 3.873 3.960 0.037 0.000 0.217 203 G C 1.515 176.608 174.900 0.321 0.000 1.150 203 G CA 0.970 46.308 45.100 0.396 0.000 0.776 203 G HN 0.453 nan 8.290 nan 0.000 0.542 204 L N 0.202 121.523 121.223 0.162 0.000 2.072 204 L HA -0.037 4.326 4.340 0.037 0.000 0.205 204 L C 2.942 179.944 176.870 0.221 0.000 1.079 204 L CA 0.304 55.232 54.840 0.146 0.000 0.752 204 L CB -0.614 41.523 42.059 0.131 0.000 0.906 204 L HN 0.060 nan 8.230 nan 0.000 0.436 205 V N 0.546 120.614 119.914 0.256 0.000 2.295 205 V HA -0.305 3.837 4.120 0.037 0.000 0.246 205 V C 2.819 179.071 176.094 0.264 0.000 1.049 205 V CA 1.940 64.428 62.300 0.314 0.000 1.024 205 V CB -0.860 31.170 31.823 0.345 0.000 0.648 205 V HN 0.485 nan 8.190 nan 0.000 0.447 206 A N -0.282 122.679 122.820 0.234 0.000 1.972 206 A HA -0.035 4.307 4.320 0.037 0.000 0.219 206 A C 2.157 179.771 177.584 0.050 0.000 1.169 206 A CA 1.869 53.859 52.037 -0.078 0.000 0.635 206 A CB -0.513 18.346 19.000 -0.235 0.000 0.810 206 A HN 0.620 nan 8.150 nan 0.000 0.446 207 A N -1.841 121.093 122.820 0.190 0.000 2.275 207 A HA 0.440 4.783 4.320 0.037 0.000 0.212 207 A C 1.638 179.287 177.584 0.107 0.000 1.201 207 A CA 1.029 53.167 52.037 0.168 0.000 0.843 207 A CB -0.902 18.193 19.000 0.158 0.000 0.873 207 A HN 1.857 nan 8.150 nan 0.000 0.492 208 G N -0.860 108.010 108.800 0.115 0.000 2.160 208 G HA2 -0.241 3.741 3.960 0.037 0.000 0.251 208 G HA3 -0.241 3.741 3.960 0.037 0.000 0.251 208 G C 0.523 175.489 174.900 0.109 0.000 1.008 208 G CA 0.547 45.712 45.100 0.109 0.000 0.724 208 G HN 0.537 nan 8.290 nan 0.000 0.514 209 L N -0.394 120.907 121.223 0.131 0.000 2.640 209 L HA 0.367 4.729 4.340 0.037 0.000 0.230 209 L C 0.890 177.859 176.870 0.166 0.000 1.123 209 L CA -0.177 54.730 54.840 0.112 0.000 0.900 209 L CB 0.273 42.377 42.059 0.075 0.000 1.146 209 L HN 0.404 nan 8.230 nan 0.000 0.484 210 H N 0.485 119.630 119.070 0.124 0.000 2.865 210 H HA 0.356 4.935 4.556 0.038 0.000 0.362 210 H C -2.708 172.742 175.328 0.203 0.000 1.114 210 H CA -1.909 54.234 56.048 0.158 0.000 1.208 210 H CB 2.698 32.575 29.762 0.192 0.000 1.727 210 H HN -0.250 nan 8.280 nan 0.000 0.534 211 P HA -0.064 nan 4.420 nan 0.000 0.265 211 P C -0.177 177.487 177.300 0.606 0.000 1.187 211 P CA 0.214 63.502 63.100 0.314 0.000 0.766 211 P CB 0.508 32.311 31.700 0.171 0.000 0.820 212 N N 3.959 122.923 118.700 0.441 0.000 2.444 212 N HA 0.126 4.889 4.740 0.037 0.000 0.271 212 N C -1.575 174.111 175.510 0.294 0.000 1.069 212 N CA -2.340 50.912 53.050 0.338 0.000 0.965 212 N CB 0.537 39.166 38.487 0.236 0.000 1.092 212 N HN 0.200 nan 8.380 nan 0.000 0.476 213 P HA -0.049 nan 4.420 nan 0.000 0.231 213 P C 1.343 178.577 177.300 -0.110 0.000 1.168 213 P CA 0.347 63.206 63.100 -0.402 0.000 0.779 213 P CB 0.500 31.568 31.700 -1.053 0.000 0.844 214 V N 2.173 122.039 119.914 -0.080 0.000 2.278 214 V HA -0.185 3.958 4.120 0.037 0.000 0.251 214 V C -0.213 175.808 176.094 -0.121 0.000 1.062 214 V CA 2.779 65.030 62.300 -0.082 0.000 1.038 214 V CB -2.602 29.202 31.823 -0.031 0.000 0.646 214 V HN 0.215 nan 8.190 nan 0.000 0.447 215 P HA -0.093 nan 4.420 nan 0.000 0.223 215 P C 0.933 177.920 177.300 -0.522 0.000 1.151 215 P CA 1.449 64.311 63.100 -0.398 0.000 0.787 215 P CB -0.073 31.295 31.700 -0.554 0.000 0.788 216 Y N -1.014 119.261 120.300 -0.041 0.000 2.524 216 Y HA 0.431 5.003 4.550 0.037 0.000 0.270 216 Y C 1.415 177.240 175.900 -0.126 0.000 1.094 216 Y CA -0.311 57.766 58.100 -0.038 0.000 1.276 216 Y CB -0.450 38.059 38.460 0.082 0.000 1.130 216 Y HN -0.195 nan 8.280 nan 0.000 0.536 217 A N -0.444 122.359 122.820 -0.029 0.000 2.303 217 A HA 0.368 4.710 4.320 0.037 0.000 0.317 217 A C -0.042 177.412 177.584 -0.217 0.000 1.149 217 A CA -0.407 51.568 52.037 -0.104 0.000 0.822 217 A CB 0.304 19.255 19.000 -0.082 0.000 1.131 217 A HN 0.462 nan 8.150 nan 0.000 0.493 218 H N 0.775 119.771 119.070 -0.124 0.000 2.363 218 H HA 0.115 4.694 4.556 0.037 0.000 0.301 218 H C -0.645 174.199 175.328 -0.807 0.000 1.074 218 H CA 2.044 57.836 56.048 -0.427 0.000 1.354 218 H CB -0.009 29.347 29.762 -0.677 0.000 1.397 218 H HN 0.580 nan 8.280 nan 0.000 0.516 219 F N -0.394 119.586 119.950 0.050 0.000 2.556 219 F HA 0.479 5.028 4.527 0.037 0.000 0.314 219 F C -0.822 174.934 175.800 -0.072 0.000 1.106 219 F CA -1.191 56.788 58.000 -0.035 0.000 0.911 219 F CB 1.909 40.844 39.000 -0.109 0.000 1.190 219 F HN -0.330 nan 8.300 nan 0.000 0.448 220 V N 1.786 121.736 119.914 0.060 0.000 2.444 220 V HA 0.581 4.723 4.120 0.037 0.000 0.294 220 V C -0.245 175.800 176.094 -0.082 0.000 1.022 220 V CA -0.699 61.557 62.300 -0.073 0.000 0.850 220 V CB 1.959 33.672 31.823 -0.183 0.000 0.992 220 V HN 0.897 nan 8.190 nan 0.000 0.426 221 T N 0.843 115.340 114.554 -0.095 0.000 2.945 221 T HA 0.849 5.222 4.350 0.037 0.000 0.286 221 T C -0.298 174.317 174.700 -0.142 0.000 1.025 221 T CA -0.680 61.358 62.100 -0.103 0.000 1.039 221 T CB 2.165 70.981 68.868 -0.086 0.000 1.068 221 T HN 0.743 nan 8.240 nan 0.000 0.497 222 T N 0.336 114.807 114.554 -0.138 0.000 2.775 222 T HA 0.571 4.944 4.350 0.037 0.000 0.320 222 T C -0.820 173.798 174.700 -0.136 0.000 1.597 222 T CA -0.410 61.593 62.100 -0.161 0.000 1.022 222 T CB 1.258 69.990 68.868 -0.227 0.000 1.485 222 T HN 1.177 nan 8.240 nan 0.000 0.494 223 T N 0.087 114.521 114.554 -0.200 0.000 2.918 223 T HA 0.459 4.832 4.350 0.037 0.000 0.283 223 T C 1.511 176.127 174.700 -0.139 0.000 1.001 223 T CA 0.165 62.110 62.100 -0.259 0.000 1.041 223 T CB 1.067 69.490 68.868 -0.742 0.000 1.028 223 T HN 0.771 nan 8.240 nan 0.000 0.511 224 T N -2.157 112.408 114.554 0.019 0.000 3.051 224 T HA 0.046 4.418 4.350 0.037 0.000 0.255 224 T C 1.054 175.820 174.700 0.111 0.000 1.085 224 T CA 0.131 62.314 62.100 0.139 0.000 1.109 224 T CB -0.537 68.439 68.868 0.180 0.000 0.921 224 T HN 0.894 nan 8.240 nan 0.000 0.488 225 H N 1.205 120.277 119.070 0.002 0.000 2.490 225 H HA 0.633 5.213 4.556 0.040 0.000 0.354 225 H C 0.420 175.721 175.328 -0.045 0.000 1.365 225 H CA -0.492 55.543 56.048 -0.021 0.000 1.413 225 H CB 0.680 30.415 29.762 -0.045 0.000 1.631 225 H HN 0.177 nan 8.280 nan 0.000 0.607 226 K N -1.939 118.440 120.400 -0.035 0.000 7.254 226 K HA -0.207 4.136 4.320 0.037 0.000 0.294 226 K C 1.472 178.042 176.600 -0.051 0.000 1.646 226 K CA 1.003 57.205 56.287 -0.141 0.000 0.925 226 K CB -1.787 30.494 32.500 -0.364 0.000 0.838 226 K HN 0.791 nan 8.250 nan 0.000 0.426 227 T N 0.249 114.744 114.554 -0.098 0.000 2.962 227 T HA -0.090 4.282 4.350 0.037 0.000 0.270 227 T C 1.665 176.512 174.700 0.245 0.000 1.088 227 T CA 1.584 63.690 62.100 0.010 0.000 1.127 227 T CB -0.059 68.714 68.868 -0.158 0.000 0.883 227 T HN 0.326 nan 8.240 nan 0.000 0.493 228 L N 1.134 122.472 121.223 0.193 0.000 2.376 228 L HA 0.319 4.682 4.340 0.037 0.000 0.219 228 L C 1.621 178.646 176.870 0.258 0.000 1.133 228 L CA 1.097 56.100 54.840 0.272 0.000 0.816 228 L CB -1.074 41.099 42.059 0.191 0.000 0.933 228 L HN 0.447 nan 8.230 nan 0.000 0.449 229 R N -1.185 119.442 120.500 0.211 0.000 3.651 229 R HA -0.146 4.217 4.340 0.037 0.000 0.292 229 R C 0.494 176.853 176.300 0.099 0.000 1.161 229 R CA 0.408 56.606 56.100 0.163 0.000 0.787 229 R CB -1.822 28.619 30.300 0.234 0.000 1.249 229 R HN 0.570 nan 8.270 nan 0.000 0.476 230 G N 0.232 109.090 108.800 0.096 0.000 2.642 230 G HA2 0.645 4.627 3.960 0.037 0.000 0.291 230 G HA3 0.645 4.627 3.960 0.037 0.000 0.291 230 G C -2.475 172.452 174.900 0.045 0.000 1.345 230 G CA -0.983 44.144 45.100 0.044 0.000 1.043 230 G HN 0.131 nan 8.290 nan 0.000 0.528 231 P HA 0.122 nan 4.420 nan 0.000 0.272 231 P C -0.479 176.822 177.300 0.001 0.000 1.240 231 P CA -0.408 62.673 63.100 -0.031 0.000 0.791 231 P CB 1.001 32.650 31.700 -0.084 0.000 0.978 232 R N 0.566 121.002 120.500 -0.108 0.000 2.370 232 R HA 0.488 4.851 4.340 0.037 0.000 0.309 232 R C 0.323 176.588 176.300 -0.058 0.000 1.059 232 R CA 0.580 56.515 56.100 -0.274 0.000 0.981 232 R CB -0.509 29.512 30.300 -0.465 0.000 0.972 232 R HN 0.852 nan 8.270 nan 0.000 0.437 233 G N 1.400 110.304 108.800 0.174 0.000 2.315 233 G HA2 0.392 4.374 3.960 0.037 0.000 0.294 233 G HA3 0.392 4.374 3.960 0.037 0.000 0.294 233 G C -1.308 173.689 174.900 0.162 0.000 1.300 233 G CA -0.418 44.757 45.100 0.125 0.000 0.843 233 G HN 0.810 nan 8.290 nan 0.000 0.527 234 G N -1.420 107.434 108.800 0.090 0.000 2.816 234 G HA2 0.861 4.843 3.960 0.037 0.000 0.288 234 G HA3 0.861 4.843 3.960 0.037 0.000 0.288 234 G C -0.808 174.121 174.900 0.048 0.000 1.334 234 G CA -0.231 44.899 45.100 0.050 0.000 0.978 234 G HN 1.347 nan 8.290 nan 0.000 0.493 235 M N -0.413 119.195 119.600 0.014 0.000 2.490 235 M HA 0.616 5.119 4.480 0.037 0.000 0.286 235 M C -2.203 174.075 176.300 -0.036 0.000 1.185 235 M CA -0.635 54.673 55.300 0.015 0.000 0.912 235 M CB 2.116 34.749 32.600 0.055 0.000 1.744 235 M HN 0.410 nan 8.290 nan 0.000 0.494 236 I N 4.262 124.819 120.570 -0.021 0.000 2.509 236 I HA 0.521 4.713 4.170 0.037 0.000 0.293 236 I C -1.300 174.806 176.117 -0.018 0.000 1.020 236 I CA -0.739 60.553 61.300 -0.014 0.000 1.088 236 I CB 2.108 40.129 38.000 0.036 0.000 1.267 236 I HN 0.600 nan 8.210 nan 0.000 0.430 237 L N 6.004 127.211 121.223 -0.027 0.000 2.346 237 L HA 0.819 5.181 4.340 0.037 0.000 0.274 237 L C -0.584 176.329 176.870 0.071 0.000 1.007 237 L CA -0.626 54.200 54.840 -0.024 0.000 0.818 237 L CB 1.922 43.909 42.059 -0.121 0.000 1.284 237 L HN 0.821 nan 8.230 nan 0.000 0.424 238 C N -0.333 119.042 119.300 0.125 0.000 3.306 238 C HA 0.392 4.874 4.460 0.037 0.000 0.335 238 C C -0.763 174.322 174.990 0.158 0.000 1.382 238 C CA -0.948 58.169 59.018 0.165 0.000 1.254 238 C CB 1.961 29.889 27.740 0.314 0.000 1.555 238 C HN 0.833 nan 8.230 nan 0.000 0.463 239 Q N 0.854 120.745 119.800 0.152 0.000 2.368 239 Q HA 0.129 4.492 4.340 0.037 0.000 0.237 239 Q C 1.253 177.256 176.000 0.004 0.000 0.987 239 Q CA 0.458 56.290 55.803 0.050 0.000 0.896 239 Q CB 1.124 29.851 28.738 -0.018 0.000 1.241 239 Q HN 0.994 nan 8.270 nan 0.000 0.485 240 E N 1.423 121.596 120.200 -0.045 0.000 2.136 240 E HA -0.296 4.077 4.350 0.037 0.000 0.202 240 E C 1.432 177.923 176.600 -0.182 0.000 1.019 240 E CA 1.838 58.183 56.400 -0.092 0.000 0.819 240 E CB 0.231 29.886 29.700 -0.076 0.000 0.739 240 E HN 0.563 nan 8.360 nan 0.000 0.458 241 Q N -0.684 118.936 119.800 -0.299 0.000 2.291 241 Q HA -0.163 4.200 4.340 0.037 0.000 0.206 241 Q C 1.287 176.989 176.000 -0.496 0.000 0.976 241 Q CA 1.244 56.779 55.803 -0.446 0.000 0.875 241 Q CB -0.304 28.063 28.738 -0.618 0.000 0.927 241 Q HN 0.421 nan 8.270 nan 0.000 0.450 242 F N 0.190 120.133 119.950 -0.012 0.000 2.678 242 F HA 0.469 5.018 4.527 0.037 0.000 0.305 242 F C 2.143 177.938 175.800 -0.008 0.000 1.090 242 F CA -0.265 57.763 58.000 0.048 0.000 1.272 242 F CB -0.203 38.905 39.000 0.180 0.000 1.060 242 F HN 0.047 nan 8.300 nan 0.000 0.576 243 A N 1.034 123.826 122.820 -0.048 0.000 1.873 243 A HA -0.295 4.047 4.320 0.037 0.000 0.218 243 A C 2.397 179.802 177.584 -0.299 0.000 1.193 243 A CA 2.315 54.097 52.037 -0.424 0.000 0.629 243 A CB -0.672 17.818 19.000 -0.850 0.000 0.826 243 A HN 0.359 nan 8.150 nan 0.000 0.447 244 K N -0.914 119.378 120.400 -0.180 0.000 2.057 244 K HA -0.176 4.166 4.320 0.037 0.000 0.206 244 K C 2.264 178.854 176.600 -0.017 0.000 1.050 244 K CA 1.546 57.769 56.287 -0.106 0.000 0.935 244 K CB -0.232 32.228 32.500 -0.066 0.000 0.715 244 K HN 0.607 nan 8.250 nan 0.000 0.439 245 Q N 0.176 120.002 119.800 0.044 0.000 2.079 245 Q HA -0.119 4.243 4.340 0.037 0.000 0.200 245 Q C 2.139 178.193 176.000 0.090 0.000 0.974 245 Q CA 0.997 56.848 55.803 0.080 0.000 0.840 245 Q CB 0.070 28.881 28.738 0.122 0.000 0.898 245 Q HN 0.378 nan 8.270 nan 0.000 0.430 246 I N 1.375 122.015 120.570 0.117 0.000 2.226 246 I HA -0.244 3.948 4.170 0.037 0.000 0.245 246 I C 1.614 177.804 176.117 0.122 0.000 1.100 246 I CA 1.384 62.759 61.300 0.125 0.000 1.374 246 I CB -0.924 37.201 38.000 0.208 0.000 1.057 246 I HN 0.169 nan 8.210 nan 0.000 0.413 247 D N 0.866 121.302 120.400 0.060 0.000 2.144 247 D HA -0.161 4.501 4.640 0.037 0.000 0.199 247 D C 2.208 178.628 176.300 0.201 0.000 0.984 247 D CA 1.123 55.121 54.000 -0.004 0.000 0.834 247 D CB -0.059 40.468 40.800 -0.454 0.000 0.955 247 D HN 0.320 nan 8.370 nan 0.000 0.465 248 K N 0.431 120.918 120.400 0.145 0.000 2.155 248 K HA 0.042 4.384 4.320 0.037 0.000 0.203 248 K C 2.088 178.798 176.600 0.183 0.000 1.052 248 K CA 0.861 57.251 56.287 0.172 0.000 0.948 248 K CB 0.030 32.597 32.500 0.113 0.000 0.728 248 K HN 0.005 nan 8.250 nan 0.000 0.448 249 A N 1.601 124.538 122.820 0.195 0.000 1.902 249 A HA -0.161 4.181 4.320 0.037 0.000 0.217 249 A C 2.047 179.719 177.584 0.148 0.000 1.181 249 A CA 1.211 53.414 52.037 0.276 0.000 0.623 249 A CB -0.399 18.745 19.000 0.240 0.000 0.818 249 A HN 0.092 nan 8.150 nan 0.000 0.443 250 I N -2.711 117.955 120.570 0.161 0.000 2.202 250 I HA -0.010 4.182 4.170 0.037 0.000 0.242 250 I C 0.479 176.712 176.117 0.192 0.000 1.091 250 I CA 1.357 62.739 61.300 0.137 0.000 1.368 250 I CB -0.559 37.558 38.000 0.194 0.000 1.058 250 I HN 0.350 nan 8.210 nan 0.000 0.410 251 F N 2.871 122.911 119.950 0.151 0.000 2.941 251 F HA 0.397 4.948 4.527 0.040 0.000 0.359 251 F C -2.424 173.488 175.800 0.185 0.000 1.231 251 F CA -1.518 56.549 58.000 0.112 0.000 1.089 251 F CB 1.777 40.794 39.000 0.029 0.000 1.407 251 F HN -0.212 nan 8.300 nan 0.000 0.538 252 P HA 0.240 nan 4.420 nan 0.000 0.282 252 P C 1.044 178.082 177.300 -0.437 0.000 1.373 252 P CA 0.315 62.711 63.100 -1.174 0.000 1.001 252 P CB 1.043 32.161 31.700 -0.970 0.000 1.489 253 G N 2.580 111.273 108.800 -0.178 0.000 2.604 253 G HA2 -0.209 3.774 3.960 0.037 0.000 0.216 253 G HA3 -0.209 3.774 3.960 0.037 0.000 0.216 253 G C 1.307 175.961 174.900 -0.409 0.000 1.265 253 G CA 1.358 46.378 45.100 -0.134 0.000 0.804 253 G HN 0.400 nan 8.290 nan 0.000 0.579 254 I N -3.286 117.075 120.570 -0.348 0.000 4.139 254 I HA 0.424 4.617 4.170 0.037 0.000 0.320 254 I C 0.869 176.889 176.117 -0.163 0.000 1.290 254 I CA -0.130 60.955 61.300 -0.359 0.000 1.253 254 I CB 0.444 38.193 38.000 -0.419 0.000 1.122 254 I HN 0.090 nan 8.210 nan 0.000 0.421 255 Q N 0.923 120.690 119.800 -0.055 0.000 2.486 255 Q HA 0.660 5.022 4.340 0.037 0.000 0.274 255 Q C 0.026 176.161 176.000 0.225 0.000 1.076 255 Q CA -0.437 55.391 55.803 0.041 0.000 0.872 255 Q CB 2.117 30.793 28.738 -0.104 0.000 1.383 255 Q HN 0.295 nan 8.270 nan 0.000 0.478 256 G N -0.606 108.342 108.800 0.246 0.000 3.414 256 G HA2 0.483 4.465 3.960 0.037 0.000 0.196 256 G HA3 0.483 4.465 3.960 0.037 0.000 0.196 256 G C -0.330 174.635 174.900 0.108 0.000 1.486 256 G CA -0.180 45.100 45.100 0.301 0.000 0.811 256 G HN 0.579 nan 8.290 nan 0.000 0.704 257 G N 1.422 110.301 108.800 0.132 0.000 2.398 257 G HA2 0.499 4.481 3.960 0.037 0.000 0.246 257 G HA3 0.499 4.481 3.960 0.037 0.000 0.246 257 G C -2.171 172.699 174.900 -0.050 0.000 1.289 257 G CA -0.375 44.698 45.100 -0.045 0.000 0.869 257 G HN 0.395 nan 8.290 nan 0.000 0.543 258 P HA 0.231 nan 4.420 nan 0.000 0.276 258 P C -0.242 177.042 177.300 -0.028 0.000 1.252 258 P CA -0.537 62.541 63.100 -0.037 0.000 0.802 258 P CB 1.277 32.894 31.700 -0.138 0.000 1.035 259 L N 2.416 123.646 121.223 0.012 0.000 2.328 259 L HA 0.176 4.538 4.340 0.037 0.000 0.280 259 L C 1.739 178.540 176.870 -0.115 0.000 1.111 259 L CA -0.550 54.244 54.840 -0.077 0.000 0.909 259 L CB 0.096 42.008 42.059 -0.244 0.000 1.277 259 L HN 0.224 nan 8.230 nan 0.000 0.433 260 M N 0.897 120.513 119.600 0.026 0.000 2.213 260 M HA -0.148 4.354 4.480 0.037 0.000 0.263 260 M C 2.191 178.507 176.300 0.028 0.000 1.062 260 M CA 1.754 57.062 55.300 0.012 0.000 1.105 260 M CB -1.171 31.441 32.600 0.020 0.000 1.385 260 M HN 0.690 nan 8.290 nan 0.000 0.417 261 H N -1.433 117.599 119.070 -0.063 0.000 2.387 261 H HA -0.002 4.564 4.556 0.016 0.000 0.299 261 H C 1.910 177.202 175.328 -0.060 0.000 1.090 261 H CA 1.233 57.248 56.048 -0.056 0.000 1.332 261 H CB -0.850 28.879 29.762 -0.056 0.000 1.386 261 H HN 0.141 nan 8.280 nan 0.000 0.516 262 V N 1.173 120.755 119.914 -0.552 0.000 2.453 262 V HA -0.170 3.972 4.120 0.037 0.000 0.247 262 V C 2.498 178.465 176.094 -0.212 0.000 1.048 262 V CA 1.542 63.627 62.300 -0.358 0.000 1.049 262 V CB -0.457 31.138 31.823 -0.380 0.000 0.672 262 V HN 0.420 nan 8.190 nan 0.000 0.457 263 I N 0.671 121.138 120.570 -0.171 0.000 2.286 263 I HA -0.221 3.971 4.170 0.037 0.000 0.248 263 I C 2.661 178.699 176.117 -0.131 0.000 1.115 263 I CA 1.346 62.572 61.300 -0.123 0.000 1.392 263 I CB -0.513 37.446 38.000 -0.070 0.000 1.065 263 I HN 0.289 nan 8.210 nan 0.000 0.418 264 A N 0.801 123.563 122.820 -0.096 0.000 1.902 264 A HA -0.186 4.156 4.320 0.037 0.000 0.217 264 A C 2.547 180.056 177.584 -0.125 0.000 1.181 264 A CA 1.901 53.890 52.037 -0.079 0.000 0.623 264 A CB -0.821 18.161 19.000 -0.030 0.000 0.818 264 A HN 0.426 nan 8.150 nan 0.000 0.443 265 A N -0.309 122.429 122.820 -0.135 0.000 1.933 265 A HA -0.142 4.200 4.320 0.037 0.000 0.218 265 A C 2.086 179.513 177.584 -0.261 0.000 1.175 265 A CA 1.790 53.735 52.037 -0.153 0.000 0.628 265 A CB -0.395 18.532 19.000 -0.120 0.000 0.814 265 A HN 0.565 nan 8.150 nan 0.000 0.444 266 K N -0.185 119.999 120.400 -0.360 0.000 2.026 266 K HA -0.064 4.279 4.320 0.037 0.000 0.208 266 K C 2.342 178.285 176.600 -1.095 0.000 1.048 266 K CA 1.146 56.991 56.287 -0.737 0.000 0.929 266 K CB -0.362 31.751 32.500 -0.645 0.000 0.713 266 K HN 0.429 nan 8.250 nan 0.000 0.439 267 A N 1.141 123.619 122.820 -0.570 0.000 1.883 267 A HA -0.163 4.179 4.320 0.037 0.000 0.217 267 A C 2.409 179.858 177.584 -0.225 0.000 1.186 267 A CA 1.720 53.569 52.037 -0.314 0.000 0.624 267 A CB -0.869 18.063 19.000 -0.113 0.000 0.822 267 A HN 0.079 nan 8.150 nan 0.000 0.444 268 V N -0.142 119.655 119.914 -0.196 0.000 2.287 268 V HA -0.296 3.847 4.120 0.037 0.000 0.248 268 V C 3.059 179.081 176.094 -0.120 0.000 1.053 268 V CA 2.163 64.392 62.300 -0.118 0.000 1.027 268 V CB -1.324 30.443 31.823 -0.092 0.000 0.646 268 V HN 0.639 nan 8.190 nan 0.000 0.447 269 A N -0.716 121.988 122.820 -0.193 0.000 1.972 269 A HA -0.151 4.191 4.320 0.037 0.000 0.219 269 A C 2.123 179.693 177.584 -0.022 0.000 1.169 269 A CA 1.690 53.653 52.037 -0.124 0.000 0.635 269 A CB -0.704 18.217 19.000 -0.133 0.000 0.810 269 A HN 0.560 nan 8.150 nan 0.000 0.446 270 F N -0.088 119.798 119.950 -0.107 0.000 2.146 270 F HA -0.081 4.475 4.527 0.049 0.000 0.298 270 F C 2.708 178.418 175.800 -0.150 0.000 1.096 270 F CA 0.277 58.194 58.000 -0.137 0.000 1.275 270 F CB -0.503 38.452 39.000 -0.076 0.000 1.008 270 F HN 0.368 nan 8.300 nan 0.000 0.480 271 G N 0.261 109.100 108.800 0.065 0.000 2.418 271 G HA2 -0.222 3.761 3.960 0.037 0.000 0.217 271 G HA3 -0.222 3.761 3.960 0.037 0.000 0.217 271 G C 1.361 176.248 174.900 -0.022 0.000 1.158 271 G CA 0.749 45.856 45.100 0.012 0.000 0.771 271 G HN 0.335 nan 8.290 nan 0.000 0.545 272 E N 0.520 120.696 120.200 -0.040 0.000 2.110 272 E HA -0.030 4.343 4.350 0.037 0.000 0.193 272 E C 2.853 179.382 176.600 -0.117 0.000 0.988 272 E CA 0.791 57.168 56.400 -0.038 0.000 0.804 272 E CB -0.173 29.515 29.700 -0.020 0.000 0.745 272 E HN 0.420 nan 8.360 nan 0.000 0.458 273 A N 0.862 123.474 122.820 -0.347 0.000 2.015 273 A HA -0.084 4.258 4.320 0.037 0.000 0.219 273 A C 2.061 179.473 177.584 -0.286 0.000 1.163 273 A CA 0.740 52.319 52.037 -0.764 0.000 0.646 273 A CB -0.373 18.044 19.000 -0.971 0.000 0.806 273 A HN 0.142 nan 8.150 nan 0.000 0.448 274 L N -0.559 120.575 121.223 -0.148 0.000 2.465 274 L HA -0.064 4.299 4.340 0.037 0.000 0.224 274 L C 0.936 177.805 176.870 -0.000 0.000 1.145 274 L CA 0.204 55.000 54.840 -0.074 0.000 0.834 274 L CB -0.264 41.761 42.059 -0.057 0.000 0.944 274 L HN 0.485 nan 8.230 nan 0.000 0.451 275 Q N -0.300 119.523 119.800 0.037 0.000 2.306 275 Q HA -0.006 4.356 4.340 0.037 0.000 0.241 275 Q C 0.472 176.542 176.000 0.118 0.000 0.948 275 Q CA -0.561 55.285 55.803 0.072 0.000 0.886 275 Q CB 1.010 29.795 28.738 0.078 0.000 1.227 275 Q HN 0.012 nan 8.270 nan 0.000 0.457 276 D N 1.313 121.767 120.400 0.090 0.000 2.182 276 D HA -0.176 4.486 4.640 0.037 0.000 0.201 276 D C 1.159 177.529 176.300 0.116 0.000 0.986 276 D CA 1.460 55.515 54.000 0.092 0.000 0.847 276 D CB -0.083 40.754 40.800 0.062 0.000 0.942 276 D HN 0.627 nan 8.370 nan 0.000 0.467 277 D N -0.228 120.246 120.400 0.123 0.000 2.264 277 D HA -0.171 4.491 4.640 0.037 0.000 0.208 277 D C 1.901 178.310 176.300 0.182 0.000 0.966 277 D CA 0.233 54.308 54.000 0.126 0.000 0.864 277 D CB -0.973 39.889 40.800 0.102 0.000 0.933 277 D HN 0.249 nan 8.370 nan 0.000 0.499 278 F N 1.565 121.573 119.950 0.096 0.000 2.186 278 F HA -0.013 4.536 4.527 0.036 0.000 0.299 278 F C 1.993 177.896 175.800 0.172 0.000 1.090 278 F CA 1.265 59.359 58.000 0.157 0.000 1.307 278 F CB 0.061 39.126 39.000 0.109 0.000 1.019 278 F HN -0.189 nan 8.300 nan 0.000 0.489 279 K N 0.179 120.704 120.400 0.209 0.000 2.057 279 K HA -0.122 4.220 4.320 0.037 0.000 0.207 279 K C 2.314 178.911 176.600 -0.005 0.000 1.049 279 K CA 1.185 57.524 56.287 0.086 0.000 0.931 279 K CB -0.580 31.984 32.500 0.106 0.000 0.714 279 K HN 0.332 nan 8.250 nan 0.000 0.440 280 A N 1.259 124.097 122.820 0.030 0.000 1.877 280 A HA -0.218 4.124 4.320 0.037 0.000 0.216 280 A C 2.117 179.695 177.584 -0.010 0.000 1.186 280 A CA 1.434 53.482 52.037 0.018 0.000 0.620 280 A CB -0.830 18.199 19.000 0.049 0.000 0.822 280 A HN 0.444 nan 8.150 nan 0.000 0.443 281 Y N 0.886 121.104 120.300 -0.136 0.000 2.053 281 Y HA -0.193 4.382 4.550 0.042 0.000 0.277 281 Y C 2.616 178.367 175.900 -0.248 0.000 1.159 281 Y CA 1.631 59.614 58.100 -0.195 0.000 1.125 281 Y CB -0.885 37.407 38.460 -0.281 0.000 0.969 281 Y HN 0.292 nan 8.280 nan 0.000 0.492 282 A N 0.651 123.069 122.820 -0.671 0.000 1.908 282 A HA -0.236 4.107 4.320 0.037 0.000 0.218 282 A C 2.226 179.595 177.584 -0.357 0.000 1.181 282 A CA 2.178 53.819 52.037 -0.659 0.000 0.627 282 A CB -0.676 18.075 19.000 -0.414 0.000 0.818 282 A HN 0.608 nan 8.150 nan 0.000 0.445 283 K N -0.642 119.633 120.400 -0.209 0.000 2.057 283 K HA -0.130 4.213 4.320 0.037 0.000 0.207 283 K C 2.248 178.779 176.600 -0.115 0.000 1.049 283 K CA 1.448 57.668 56.287 -0.112 0.000 0.931 283 K CB -0.208 32.258 32.500 -0.056 0.000 0.714 283 K HN 0.416 nan 8.250 nan 0.000 0.440 284 R N 0.598 121.014 120.500 -0.139 0.000 2.115 284 R HA -0.079 4.283 4.340 0.037 0.000 0.230 284 R C 2.322 178.545 176.300 -0.128 0.000 1.111 284 R CA 1.009 57.054 56.100 -0.093 0.000 0.976 284 R CB -0.447 29.831 30.300 -0.037 0.000 0.870 284 R HN 0.018 nan 8.270 nan 0.000 0.445 285 V N 0.602 120.352 119.914 -0.274 0.000 2.255 285 V HA -0.227 3.915 4.120 0.037 0.000 0.247 285 V C 2.365 178.406 176.094 -0.088 0.000 1.051 285 V CA 1.741 63.904 62.300 -0.228 0.000 1.018 285 V CB -0.350 31.237 31.823 -0.394 0.000 0.641 285 V HN 0.109 nan 8.190 nan 0.000 0.445 286 V N 0.002 119.867 119.914 -0.081 0.000 2.358 286 V HA -0.213 3.929 4.120 0.037 0.000 0.246 286 V C 2.271 178.358 176.094 -0.013 0.000 1.047 286 V CA 2.009 64.299 62.300 -0.017 0.000 1.035 286 V CB -0.713 31.108 31.823 -0.003 0.000 0.658 286 V HN 0.535 nan 8.190 nan 0.000 0.452 287 D N 0.425 120.811 120.400 -0.024 0.000 2.123 287 D HA -0.149 4.513 4.640 0.037 0.000 0.196 287 D C 2.069 178.369 176.300 0.002 0.000 0.992 287 D CA 1.241 55.236 54.000 -0.009 0.000 0.833 287 D CB -0.394 40.400 40.800 -0.010 0.000 0.954 287 D HN 0.344 nan 8.370 nan 0.000 0.455 288 N N 0.408 119.109 118.700 0.003 0.000 2.188 288 N HA -0.072 4.691 4.740 0.037 0.000 0.184 288 N C 1.667 177.190 175.510 0.022 0.000 1.018 288 N CA 1.158 54.222 53.050 0.024 0.000 0.858 288 N CB -0.327 38.185 38.487 0.041 0.000 0.989 288 N HN 0.130 nan 8.380 nan 0.000 0.426 289 A N 0.886 123.713 122.820 0.012 0.000 1.898 289 A HA -0.103 4.239 4.320 0.037 0.000 0.216 289 A C 2.209 179.793 177.584 0.000 0.000 1.181 289 A CA 1.410 53.449 52.037 0.004 0.000 0.620 289 A CB -0.314 18.687 19.000 0.002 0.000 0.819 289 A HN 0.093 nan 8.150 nan 0.000 0.442 290 K N -0.434 119.968 120.400 0.002 0.000 2.026 290 K HA -0.118 4.224 4.320 0.037 0.000 0.208 290 K C 2.217 178.822 176.600 0.008 0.000 1.048 290 K CA 1.657 57.946 56.287 0.002 0.000 0.929 290 K CB -0.237 32.264 32.500 0.003 0.000 0.713 290 K HN 0.372 nan 8.250 nan 0.000 0.439 291 R N 0.552 121.060 120.500 0.013 0.000 2.073 291 R HA -0.068 4.294 4.340 0.037 0.000 0.234 291 R C 2.004 178.318 176.300 0.024 0.000 1.134 291 R CA 1.303 57.414 56.100 0.019 0.000 0.952 291 R CB -0.933 29.380 30.300 0.022 0.000 0.850 291 R HN 0.193 nan 8.270 nan 0.000 0.433 292 L N 0.357 121.594 121.223 0.024 0.000 2.046 292 L HA 0.001 4.363 4.340 0.037 0.000 0.208 292 L C 2.106 178.988 176.870 0.020 0.000 1.077 292 L CA 2.228 57.084 54.840 0.025 0.000 0.747 292 L CB -1.077 40.995 42.059 0.022 0.000 0.896 292 L HN 0.298 nan 8.230 nan 0.000 0.432 293 A N -1.567 121.260 122.820 0.011 0.000 1.865 293 A HA -0.265 4.077 4.320 0.037 0.000 0.217 293 A C 2.540 180.143 177.584 0.032 0.000 1.191 293 A CA 2.182 54.226 52.037 0.011 0.000 0.623 293 A CB -1.317 17.683 19.000 0.000 0.000 0.826 293 A HN 0.530 nan 8.150 nan 0.000 0.444 294 S N -0.524 115.193 115.700 0.028 0.000 2.359 294 S HA -0.071 4.421 4.470 0.037 0.000 0.224 294 S C 2.178 176.805 174.600 0.045 0.000 1.035 294 S CA 1.704 59.923 58.200 0.032 0.000 1.018 294 S CB -0.522 62.691 63.200 0.022 0.000 0.876 294 S HN 0.863 nan 8.310 nan 0.000 0.448 295 A N 1.090 123.938 122.820 0.046 0.000 1.933 295 A HA 0.065 4.408 4.320 0.037 0.000 0.218 295 A C 2.204 179.848 177.584 0.099 0.000 1.175 295 A CA 1.354 53.426 52.037 0.059 0.000 0.628 295 A CB -0.707 18.323 19.000 0.050 0.000 0.814 295 A HN 0.579 nan 8.150 nan 0.000 0.444 296 L N -1.040 120.253 121.223 0.116 0.000 2.093 296 L HA -0.224 4.138 4.340 0.037 0.000 0.208 296 L C 2.841 179.877 176.870 0.277 0.000 1.085 296 L CA 1.418 56.397 54.840 0.231 0.000 0.755 296 L CB -0.493 41.636 42.059 0.117 0.000 0.904 296 L HN 0.460 nan 8.230 nan 0.000 0.435 297 Q N -0.453 119.437 119.800 0.151 0.000 2.124 297 Q HA -0.217 4.145 4.340 0.037 0.000 0.202 297 Q C 2.023 178.060 176.000 0.063 0.000 0.977 297 Q CA 1.385 57.252 55.803 0.106 0.000 0.850 297 Q CB -0.263 28.514 28.738 0.066 0.000 0.901 297 Q HN 0.487 nan 8.270 nan 0.000 0.429 298 N N 0.549 119.285 118.700 0.059 0.000 2.223 298 N HA -0.177 4.586 4.740 0.037 0.000 0.185 298 N C 1.094 176.611 175.510 0.011 0.000 1.016 298 N CA 0.854 53.922 53.050 0.030 0.000 0.863 298 N CB 0.247 38.753 38.487 0.033 0.000 0.983 298 N HN 0.211 nan 8.380 nan 0.000 0.429 299 E N -0.289 119.931 120.200 0.033 0.000 2.482 299 E HA 0.011 4.383 4.350 0.037 0.000 0.196 299 E C 1.047 177.492 176.600 -0.257 0.000 1.047 299 E CA 0.647 57.015 56.400 -0.053 0.000 0.869 299 E CB -0.015 29.733 29.700 0.081 0.000 0.836 299 E HN 0.594 nan 8.360 nan 0.000 0.520 300 G N 0.779 109.463 108.800 -0.193 0.000 2.163 300 G HA2 -0.224 3.758 3.960 0.037 0.000 0.213 300 G HA3 -0.224 3.758 3.960 0.037 0.000 0.213 300 G C -0.055 174.688 174.900 -0.261 0.000 0.991 300 G CA -0.372 44.587 45.100 -0.235 0.000 0.653 300 G HN 0.121 nan 8.290 nan 0.000 0.518 301 F N 1.588 121.542 119.950 0.006 0.000 2.389 301 F HA 0.604 5.154 4.527 0.038 0.000 0.337 301 F C 1.144 176.949 175.800 0.009 0.000 1.112 301 F CA 0.007 58.011 58.000 0.007 0.000 1.192 301 F CB 1.336 40.340 39.000 0.005 0.000 1.185 301 F HN -0.084 nan 8.300 nan 0.000 0.552 302 T N 4.370 119.057 114.554 0.222 0.000 2.799 302 T HA 0.563 4.935 4.350 0.037 0.000 0.286 302 T C -0.254 174.516 174.700 0.117 0.000 0.973 302 T CA -0.527 61.652 62.100 0.132 0.000 1.035 302 T CB 0.411 69.341 68.868 0.102 0.000 0.932 302 T HN 0.267 nan 8.240 nan 0.000 0.469 303 L N 3.047 124.324 121.223 0.089 0.000 2.317 303 L HA 0.516 4.879 4.340 0.037 0.000 0.281 303 L C 0.094 177.008 176.870 0.072 0.000 1.024 303 L CA -1.318 53.555 54.840 0.054 0.000 0.810 303 L CB 1.627 43.708 42.059 0.036 0.000 1.240 303 L HN 0.317 nan 8.230 nan 0.000 0.427 304 V N 2.727 122.659 119.914 0.029 0.000 2.599 304 V HA -0.047 4.095 4.120 0.037 0.000 0.300 304 V C 1.130 177.313 176.094 0.147 0.000 1.034 304 V CA 1.238 63.566 62.300 0.046 0.000 1.115 304 V CB 0.939 32.669 31.823 -0.155 0.000 0.934 304 V HN 1.176 nan 8.190 nan 0.000 0.485 305 S N 2.375 118.307 115.700 0.387 0.000 2.929 305 S HA -0.207 4.286 4.470 0.037 0.000 0.271 305 S C 1.334 175.974 174.600 0.067 0.000 1.295 305 S CA 1.142 59.446 58.200 0.174 0.000 1.277 305 S CB -1.937 61.299 63.200 0.061 0.000 1.557 305 S HN 2.831 nan 8.310 nan 0.000 0.666 306 G N -0.318 108.528 108.800 0.076 0.000 2.148 306 G HA2 0.330 4.312 3.960 0.037 0.000 0.254 306 G HA3 0.330 4.312 3.960 0.037 0.000 0.254 306 G C 0.959 175.870 174.900 0.017 0.000 0.981 306 G CA 0.602 45.724 45.100 0.036 0.000 0.670 306 G HN 2.651 nan 8.290 nan 0.000 0.528 307 G N -2.648 106.156 108.800 0.005 0.000 2.403 307 G HA2 0.660 4.642 3.960 0.037 0.000 0.223 307 G HA3 0.660 4.642 3.960 0.037 0.000 0.223 307 G C -0.494 174.383 174.900 -0.038 0.000 1.287 307 G CA 0.998 46.091 45.100 -0.011 0.000 0.982 307 G HN 2.010 nan 8.290 nan 0.000 0.471 308 T N -1.144 113.384 114.554 -0.042 0.000 2.885 308 T HA 0.561 4.934 4.350 0.037 0.000 0.322 308 T C -1.331 173.344 174.700 -0.041 0.000 1.387 308 T CA 0.206 62.268 62.100 -0.063 0.000 1.041 308 T CB 1.855 70.684 68.868 -0.065 0.000 1.287 308 T HN 0.327 nan 8.240 nan 0.000 0.491 309 D N 1.749 122.125 120.400 -0.039 0.000 2.433 309 D HA 0.212 4.875 4.640 0.037 0.000 0.211 309 D C 0.603 176.933 176.300 0.050 0.000 1.114 309 D CA 0.158 54.155 54.000 -0.005 0.000 0.837 309 D CB 0.524 41.315 40.800 -0.015 0.000 0.984 309 D HN 0.656 nan 8.370 nan 0.000 0.505 310 N N -0.759 117.975 118.700 0.056 0.000 3.614 310 N HA -0.023 4.740 4.740 0.037 0.000 0.341 310 N C 0.906 176.496 175.510 0.133 0.000 1.567 310 N CA -0.329 52.814 53.050 0.155 0.000 0.641 310 N CB -0.171 38.483 38.487 0.279 0.000 2.734 310 N HN -0.148 nan 8.380 nan 0.000 0.604 311 H N -0.874 118.214 119.070 0.030 0.000 2.553 311 H HA 0.350 4.929 4.556 0.038 0.000 0.265 311 H C 0.054 175.392 175.328 0.016 0.000 0.964 311 H CA -0.132 55.924 56.048 0.013 0.000 1.156 311 H CB -0.359 29.419 29.762 0.026 0.000 1.411 311 H HN 0.514 nan 8.280 nan 0.000 0.558 312 L N -0.047 120.877 121.223 -0.497 0.000 2.333 312 L HA 0.694 5.056 4.340 0.037 0.000 0.263 312 L C -1.189 175.547 176.870 -0.224 0.000 1.014 312 L CA -1.598 52.999 54.840 -0.405 0.000 0.820 312 L CB 2.283 43.979 42.059 -0.605 0.000 1.352 312 L HN 0.026 nan 8.230 nan 0.000 0.421 313 L N -0.052 121.073 121.223 -0.164 0.000 2.415 313 L HA 0.831 5.193 4.340 0.037 0.000 0.256 313 L C -1.646 175.157 176.870 -0.110 0.000 1.010 313 L CA -0.787 53.982 54.840 -0.118 0.000 0.826 313 L CB 2.001 44.009 42.059 -0.084 0.000 1.405 313 L HN 0.657 nan 8.230 nan 0.000 0.410 314 L N 2.031 123.197 121.223 -0.094 0.000 2.356 314 L HA 0.700 5.062 4.340 0.037 0.000 0.277 314 L C -0.828 175.998 176.870 -0.074 0.000 0.996 314 L CA -0.996 53.790 54.840 -0.090 0.000 0.822 314 L CB 2.201 44.205 42.059 -0.093 0.000 1.256 314 L HN 0.483 nan 8.230 nan 0.000 0.413 315 V N 1.640 121.502 119.914 -0.085 0.000 2.406 315 V HA 0.139 4.281 4.120 0.037 0.000 0.272 315 V C -0.153 175.922 176.094 -0.031 0.000 1.043 315 V CA -0.456 61.803 62.300 -0.068 0.000 0.915 315 V CB 1.479 33.202 31.823 -0.167 0.000 0.988 315 V HN 0.627 nan 8.190 nan 0.000 0.466 316 D N 4.712 125.119 120.400 0.011 0.000 2.365 316 D HA 0.206 4.868 4.640 0.037 0.000 0.237 316 D C 0.621 176.961 176.300 0.067 0.000 1.190 316 D CA -0.071 53.941 54.000 0.021 0.000 0.867 316 D CB 1.135 41.953 40.800 0.031 0.000 1.050 316 D HN 0.455 nan 8.370 nan 0.000 0.491 317 L N 3.666 124.924 121.223 0.058 0.000 2.591 317 L HA 0.177 4.539 4.340 0.037 0.000 0.228 317 L C 2.330 179.247 176.870 0.078 0.000 1.133 317 L CA -0.154 54.742 54.840 0.093 0.000 0.880 317 L CB -0.045 42.055 42.059 0.067 0.000 1.033 317 L HN 0.287 nan 8.230 nan 0.000 0.450 318 R N 0.725 121.261 120.500 0.059 0.000 2.096 318 R HA -0.175 4.188 4.340 0.037 0.000 0.240 318 R C -0.351 175.977 176.300 0.046 0.000 1.139 318 R CA 1.626 57.755 56.100 0.048 0.000 0.952 318 R CB -1.508 28.818 30.300 0.043 0.000 0.854 318 R HN 0.301 nan 8.270 nan 0.000 0.436 319 P HA -0.142 nan 4.420 nan 0.000 0.218 319 P C 0.523 177.837 177.300 0.025 0.000 1.146 319 P CA 1.321 64.440 63.100 0.033 0.000 0.813 319 P CB 0.116 31.835 31.700 0.031 0.000 0.778 320 Q N -1.240 118.588 119.800 0.047 0.000 2.280 320 Q HA 0.117 4.479 4.340 0.037 0.000 0.201 320 Q C 0.199 176.224 176.000 0.042 0.000 0.890 320 Q CA 0.103 55.930 55.803 0.041 0.000 0.947 320 Q CB -0.428 28.358 28.738 0.081 0.000 1.081 320 Q HN 0.111 nan 8.270 nan 0.000 0.502 321 Q N -0.303 119.520 119.800 0.039 0.000 2.468 321 Q HA -0.211 4.152 4.340 0.037 0.000 0.289 321 Q C -0.932 175.091 176.000 0.038 0.000 1.299 321 Q CA 0.759 56.582 55.803 0.033 0.000 0.838 321 Q CB -1.995 26.757 28.738 0.024 0.000 1.195 321 Q HN 0.399 nan 8.270 nan 0.000 0.456 322 L N -0.207 121.044 121.223 0.047 0.000 2.341 322 L HA 0.557 4.920 4.340 0.037 0.000 0.267 322 L C 0.927 177.820 176.870 0.039 0.000 1.009 322 L CA -0.718 54.149 54.840 0.046 0.000 0.819 322 L CB 1.939 44.033 42.059 0.060 0.000 1.323 322 L HN 0.107 nan 8.230 nan 0.000 0.425 323 T N -2.143 112.430 114.554 0.032 0.000 2.902 323 T HA 0.298 4.670 4.350 0.037 0.000 0.280 323 T C 1.181 175.892 174.700 0.019 0.000 0.992 323 T CA -0.081 62.035 62.100 0.025 0.000 1.015 323 T CB 1.663 70.547 68.868 0.027 0.000 1.044 323 T HN 0.698 nan 8.240 nan 0.000 0.520 324 G N 0.108 108.913 108.800 0.008 0.000 2.422 324 G HA2 -0.188 3.794 3.960 0.037 0.000 0.218 324 G HA3 -0.188 3.794 3.960 0.037 0.000 0.218 324 G C 1.359 176.261 174.900 0.003 0.000 1.146 324 G CA 0.871 45.969 45.100 -0.004 0.000 0.769 324 G HN 0.858 nan 8.290 nan 0.000 0.547 325 K N -0.118 120.290 120.400 0.013 0.000 2.057 325 K HA -0.099 4.243 4.320 0.037 0.000 0.207 325 K C 2.515 179.127 176.600 0.020 0.000 1.049 325 K CA 1.762 58.062 56.287 0.021 0.000 0.931 325 K CB -0.326 32.194 32.500 0.034 0.000 0.714 325 K HN 0.249 nan 8.250 nan 0.000 0.440 326 T N 0.689 115.256 114.554 0.022 0.000 2.708 326 T HA -0.111 4.261 4.350 0.037 0.000 0.266 326 T C 1.863 176.576 174.700 0.021 0.000 1.037 326 T CA 1.347 63.461 62.100 0.023 0.000 1.146 326 T CB -0.330 68.555 68.868 0.027 0.000 0.865 326 T HN 0.436 nan 8.240 nan 0.000 0.435 327 A N 1.429 124.260 122.820 0.019 0.000 1.877 327 A HA -0.165 4.178 4.320 0.037 0.000 0.216 327 A C 2.225 179.811 177.584 0.003 0.000 1.186 327 A CA 2.022 54.067 52.037 0.013 0.000 0.620 327 A CB -0.688 18.312 19.000 0.000 0.000 0.822 327 A HN 0.649 nan 8.150 nan 0.000 0.443 328 E N 0.002 120.202 120.200 0.000 0.000 2.085 328 E HA -0.279 4.093 4.350 0.037 0.000 0.194 328 E C 2.095 178.700 176.600 0.008 0.000 0.994 328 E CA 1.669 58.069 56.400 0.000 0.000 0.801 328 E CB -0.192 29.509 29.700 0.000 0.000 0.743 328 E HN 0.639 nan 8.360 nan 0.000 0.453 329 K N 0.342 120.750 120.400 0.013 0.000 2.026 329 K HA -0.126 4.216 4.320 0.037 0.000 0.208 329 K C 2.169 178.779 176.600 0.017 0.000 1.048 329 K CA 1.391 57.687 56.287 0.016 0.000 0.929 329 K CB -0.202 32.309 32.500 0.018 0.000 0.713 329 K HN 0.151 nan 8.250 nan 0.000 0.439 330 V N 1.382 121.307 119.914 0.019 0.000 2.548 330 V HA -0.147 3.995 4.120 0.037 0.000 0.249 330 V C 2.033 178.139 176.094 0.020 0.000 1.055 330 V CA 1.294 63.607 62.300 0.021 0.000 1.065 330 V CB -0.162 31.677 31.823 0.026 0.000 0.681 330 V HN 0.336 nan 8.190 nan 0.000 0.462 331 L N 0.109 121.342 121.223 0.016 0.000 2.141 331 L HA -0.150 4.212 4.340 0.037 0.000 0.209 331 L C 2.318 179.197 176.870 0.016 0.000 1.094 331 L CA 2.108 56.956 54.840 0.014 0.000 0.763 331 L CB -0.628 41.432 42.059 0.002 0.000 0.908 331 L HN 0.451 nan 8.230 nan 0.000 0.437 332 D N 0.184 120.594 120.400 0.015 0.000 2.178 332 D HA -0.220 4.442 4.640 0.037 0.000 0.201 332 D C 1.973 178.284 176.300 0.019 0.000 0.980 332 D CA 1.104 55.114 54.000 0.017 0.000 0.842 332 D CB 0.149 40.959 40.800 0.016 0.000 0.948 332 D HN 0.306 nan 8.370 nan 0.000 0.472 333 E N -0.506 119.705 120.200 0.019 0.000 2.204 333 E HA -0.121 4.251 4.350 0.037 0.000 0.195 333 E C 1.968 178.580 176.600 0.021 0.000 0.990 333 E CA 1.136 57.547 56.400 0.019 0.000 0.821 333 E CB 0.167 29.878 29.700 0.019 0.000 0.750 333 E HN 0.445 nan 8.360 nan 0.000 0.477 334 V N -3.736 116.191 119.914 0.022 0.000 3.621 334 V HA 0.452 4.594 4.120 0.037 0.000 0.285 334 V C 1.107 177.217 176.094 0.027 0.000 1.346 334 V CA 0.459 62.774 62.300 0.025 0.000 1.104 334 V CB 0.275 32.114 31.823 0.027 0.000 0.913 334 V HN 0.240 nan 8.190 nan 0.000 0.432 335 G N 0.831 109.647 108.800 0.026 0.000 2.144 335 G HA2 -0.179 3.803 3.960 0.037 0.000 0.218 335 G HA3 -0.179 3.803 3.960 0.037 0.000 0.218 335 G C -0.177 174.742 174.900 0.032 0.000 0.988 335 G CA 0.115 45.232 45.100 0.028 0.000 0.659 335 G HN 0.580 nan 8.290 nan 0.000 0.522 336 I N 2.204 122.791 120.570 0.029 0.000 2.330 336 I HA 0.353 4.545 4.170 0.037 0.000 0.289 336 I C 0.037 176.166 176.117 0.019 0.000 1.001 336 I CA -0.560 60.757 61.300 0.028 0.000 1.193 336 I CB 1.772 39.788 38.000 0.025 0.000 1.345 336 I HN 0.010 nan 8.210 nan 0.000 0.461 337 T N 6.579 121.145 114.554 0.020 0.000 2.733 337 T HA 0.507 4.879 4.350 0.037 0.000 0.294 337 T C 0.022 174.725 174.700 0.006 0.000 0.956 337 T CA -0.524 61.585 62.100 0.015 0.000 0.987 337 T CB 0.984 69.866 68.868 0.024 0.000 0.920 337 T HN 0.449 nan 8.240 nan 0.000 0.470 338 V N 1.025 120.938 119.914 -0.002 0.000 3.167 338 V HA 0.804 4.946 4.120 0.037 0.000 0.310 338 V C -1.211 174.878 176.094 -0.009 0.000 1.207 338 V CA -1.388 60.905 62.300 -0.012 0.000 1.059 338 V CB 2.496 34.301 31.823 -0.031 0.000 1.079 338 V HN 0.884 nan 8.190 nan 0.000 0.446 339 N N 0.097 118.788 118.700 -0.015 0.000 2.225 339 N HA 0.361 5.123 4.740 0.037 0.000 0.298 339 N C -0.841 174.652 175.510 -0.028 0.000 1.076 339 N CA -0.802 52.239 53.050 -0.014 0.000 0.792 339 N CB 2.678 41.161 38.487 -0.006 0.000 1.498 339 N HN 1.005 nan 8.380 nan 0.000 0.474 340 K N 1.165 121.550 120.400 -0.026 0.000 2.469 340 K HA 0.085 4.428 4.320 0.037 0.000 0.274 340 K C -0.918 175.652 176.600 -0.051 0.000 0.983 340 K CA -0.056 56.211 56.287 -0.033 0.000 0.974 340 K CB 0.313 32.800 32.500 -0.023 0.000 0.913 340 K HN 0.718 nan 8.250 nan 0.000 0.493 341 N N 0.521 119.186 118.700 -0.058 0.000 2.493 341 N HA 0.055 4.818 4.740 0.037 0.000 0.279 341 N C -1.526 173.940 175.510 -0.074 0.000 1.082 341 N CA -0.491 52.516 53.050 -0.072 0.000 0.963 341 N CB 1.769 40.214 38.487 -0.070 0.000 1.627 341 N HN 0.811 nan 8.380 nan 0.000 0.499 342 T N 0.886 115.389 114.554 -0.086 0.000 2.855 342 T HA 0.351 4.723 4.350 0.037 0.000 0.314 342 T C 0.656 175.310 174.700 -0.077 0.000 1.077 342 T CA -0.295 61.760 62.100 -0.075 0.000 1.095 342 T CB 0.061 68.881 68.868 -0.081 0.000 0.987 342 T HN 0.428 nan 8.240 nan 0.000 0.546 343 I N -1.501 119.021 120.570 -0.080 0.000 2.910 343 I HA 0.687 4.879 4.170 0.037 0.000 0.310 343 I C -2.939 173.089 176.117 -0.149 0.000 1.043 343 I CA -3.809 57.416 61.300 -0.125 0.000 1.053 343 I CB 1.498 39.421 38.000 -0.128 0.000 1.242 343 I HN 0.334 nan 8.210 nan 0.000 0.452 344 P HA 0.054 nan 4.420 nan 0.000 0.264 344 P C -1.252 175.963 177.300 -0.141 0.000 1.193 344 P CA 0.709 63.551 63.100 -0.430 0.000 0.763 344 P CB -0.205 31.216 31.700 -0.465 0.000 0.810 345 Y N -0.721 119.538 120.300 -0.068 0.000 3.929 345 Y HA -0.265 4.307 4.550 0.038 0.000 0.225 345 Y C 0.824 176.731 175.900 0.012 0.000 1.200 345 Y CA 0.359 58.474 58.100 0.024 0.000 1.791 345 Y CB -2.361 36.112 38.460 0.021 0.000 1.561 345 Y HN 0.390 nan 8.280 nan 0.000 0.657 346 D N 2.033 122.462 120.400 0.048 0.000 2.450 346 D HA 0.021 4.683 4.640 0.037 0.000 0.247 346 D C -0.739 175.591 176.300 0.050 0.000 1.162 346 D CA -0.899 53.121 54.000 0.033 0.000 0.879 346 D CB 1.097 41.892 40.800 -0.007 0.000 1.163 346 D HN 0.170 nan 8.370 nan 0.000 0.472 347 P HA -0.003 nan 4.420 nan 0.000 0.229 347 P C 0.013 177.336 177.300 0.040 0.000 1.160 347 P CA 0.546 63.676 63.100 0.050 0.000 0.777 347 P CB 0.627 32.355 31.700 0.047 0.000 0.814 348 E N 0.504 120.724 120.200 0.032 0.000 2.250 348 E HA 0.253 4.626 4.350 0.037 0.000 0.269 348 E C 0.483 177.102 176.600 0.031 0.000 1.018 348 E CA -0.398 56.022 56.400 0.033 0.000 0.873 348 E CB 1.344 31.061 29.700 0.029 0.000 1.134 348 E HN 0.079 nan 8.360 nan 0.000 0.403 349 S N 0.950 116.683 115.700 0.054 0.000 2.608 349 S HA 0.143 4.635 4.470 0.037 0.000 0.261 349 S C -1.724 172.887 174.600 0.019 0.000 1.314 349 S CA -0.957 57.285 58.200 0.071 0.000 0.992 349 S CB 0.671 63.969 63.200 0.164 0.000 0.935 349 S HN 0.232 nan 8.310 nan 0.000 0.564 350 P HA 0.041 nan 4.420 nan 0.000 0.230 350 P C 0.559 177.618 177.300 -0.402 0.000 1.158 350 P CA 0.956 63.892 63.100 -0.275 0.000 0.769 350 P CB -0.224 31.219 31.700 -0.428 0.000 0.807 351 F N -1.664 118.274 119.950 -0.020 0.000 2.754 351 F HA 0.031 4.580 4.527 0.037 0.000 0.297 351 F C 2.088 177.881 175.800 -0.011 0.000 1.122 351 F CA 0.385 58.375 58.000 -0.016 0.000 1.400 351 F CB -0.222 38.769 39.000 -0.015 0.000 1.117 351 F HN -0.267 nan 8.300 nan 0.000 0.587 352 V N -1.799 118.188 119.914 0.122 0.000 2.870 352 V HA 0.130 4.273 4.120 0.037 0.000 0.232 352 V C 0.672 176.783 176.094 0.028 0.000 1.161 352 V CA 0.896 63.241 62.300 0.074 0.000 1.204 352 V CB -0.155 31.711 31.823 0.072 0.000 1.003 352 V HN 0.396 nan 8.190 nan 0.000 0.499 353 T N -0.669 113.893 114.554 0.012 0.000 0.541 353 T HA -0.233 4.140 4.350 0.037 0.000 0.774 353 T C 0.161 174.862 174.700 0.000 0.000 0.992 353 T CA 0.384 62.478 62.100 -0.010 0.000 4.077 353 T CB -1.457 67.389 68.868 -0.036 0.000 2.303 353 T HN 0.391 nan 8.240 nan 0.000 0.398 354 S N 1.092 116.789 115.700 -0.006 0.000 2.602 354 S HA 0.606 5.099 4.470 0.037 0.000 0.240 354 S C 0.750 175.346 174.600 -0.007 0.000 0.992 354 S CA -0.066 58.135 58.200 0.003 0.000 0.971 354 S CB 0.629 63.835 63.200 0.011 0.000 0.855 354 S HN 1.247 nan 8.310 nan 0.000 0.481 355 G N 1.514 110.300 108.800 -0.023 0.000 2.708 355 G HA2 0.737 4.719 3.960 0.037 0.000 0.289 355 G HA3 0.737 4.719 3.960 0.037 0.000 0.289 355 G C -1.432 173.440 174.900 -0.046 0.000 1.416 355 G CA -0.886 44.193 45.100 -0.036 0.000 0.829 355 G HN 0.307 nan 8.290 nan 0.000 0.480 356 I N -2.079 118.453 120.570 -0.063 0.000 2.647 356 I HA 0.765 4.958 4.170 0.037 0.000 0.295 356 I C -0.520 175.549 176.117 -0.079 0.000 1.078 356 I CA -1.214 60.044 61.300 -0.069 0.000 1.048 356 I CB 2.570 40.523 38.000 -0.078 0.000 1.239 356 I HN 0.499 nan 8.210 nan 0.000 0.421 357 R N 5.326 125.785 120.500 -0.069 0.000 2.407 357 R HA 0.794 5.157 4.340 0.037 0.000 0.303 357 R C -1.647 174.613 176.300 -0.066 0.000 0.981 357 R CA -0.583 55.472 56.100 -0.075 0.000 0.905 357 R CB 1.560 31.818 30.300 -0.070 0.000 1.099 357 R HN 0.826 nan 8.270 nan 0.000 0.459 358 I N 2.466 122.990 120.570 -0.077 0.000 2.619 358 I HA 0.457 4.650 4.170 0.037 0.000 0.292 358 I C -0.150 175.930 176.117 -0.063 0.000 1.100 358 I CA -0.751 60.513 61.300 -0.061 0.000 1.043 358 I CB 2.492 40.449 38.000 -0.072 0.000 1.239 358 I HN 0.801 nan 8.210 nan 0.000 0.420 359 G N 1.386 110.173 108.800 -0.022 0.000 2.574 359 G HA2 0.505 4.487 3.960 0.037 0.000 0.299 359 G HA3 0.505 4.487 3.960 0.037 0.000 0.299 359 G C 0.068 174.990 174.900 0.037 0.000 1.298 359 G CA -0.295 44.805 45.100 0.000 0.000 0.952 359 G HN 0.574 nan 8.290 nan 0.000 0.477 360 T N -2.054 112.536 114.554 0.060 0.000 3.092 360 T HA 0.386 4.758 4.350 0.037 0.000 0.258 360 T C 2.077 176.812 174.700 0.058 0.000 1.031 360 T CA 1.122 63.252 62.100 0.051 0.000 0.925 360 T CB 0.726 69.619 68.868 0.042 0.000 1.036 360 T HN 0.722 nan 8.240 nan 0.000 0.544 361 A N 1.881 124.753 122.820 0.086 0.000 1.908 361 A HA 0.245 4.588 4.320 0.037 0.000 0.218 361 A C 2.695 180.355 177.584 0.127 0.000 1.181 361 A CA 1.798 53.897 52.037 0.102 0.000 0.627 361 A CB -1.322 17.738 19.000 0.101 0.000 0.818 361 A HN 0.732 nan 8.150 nan 0.000 0.445 362 A N -0.187 122.636 122.820 0.006 0.000 1.872 362 A HA 0.038 4.380 4.320 0.037 0.000 0.214 362 A C 2.305 179.936 177.584 0.079 0.000 1.187 362 A CA 2.082 54.072 52.037 -0.079 0.000 0.614 362 A CB -1.227 17.578 19.000 -0.325 0.000 0.826 362 A HN 1.129 nan 8.150 nan 0.000 0.442 363 V N -2.635 117.258 119.914 -0.036 0.000 2.626 363 V HA -0.142 4.001 4.120 0.037 0.000 0.252 363 V C 2.113 178.148 176.094 -0.099 0.000 1.067 363 V CA 2.536 64.674 62.300 -0.269 0.000 1.081 363 V CB -1.764 29.849 31.823 -0.350 0.000 0.686 363 V HN 0.403 nan 8.190 nan 0.000 0.468 364 T N 0.574 115.183 114.554 0.091 0.000 2.777 364 T HA -0.136 4.237 4.350 0.037 0.000 0.266 364 T C 1.954 176.834 174.700 0.300 0.000 1.040 364 T CA 2.160 64.381 62.100 0.202 0.000 1.141 364 T CB -0.573 68.382 68.868 0.144 0.000 0.868 364 T HN 0.630 nan 8.240 nan 0.000 0.444 365 T N 2.093 116.840 114.554 0.322 0.000 2.759 365 T HA -0.084 4.289 4.350 0.037 0.000 0.269 365 T C 1.850 176.617 174.700 0.111 0.000 1.042 365 T CA 0.857 63.045 62.100 0.147 0.000 1.140 365 T CB -0.109 68.836 68.868 0.128 0.000 0.864 365 T HN 0.150 nan 8.240 nan 0.000 0.455 366 R N 0.534 121.090 120.500 0.093 0.000 2.323 366 R HA 0.243 4.605 4.340 0.037 0.000 0.198 366 R C 1.779 178.150 176.300 0.119 0.000 0.988 366 R CA 0.487 56.598 56.100 0.018 0.000 1.041 366 R CB -0.837 29.373 30.300 -0.150 0.000 0.926 366 R HN 0.563 nan 8.270 nan 0.000 0.476 367 G N 0.123 109.029 108.800 0.177 0.000 2.176 367 G HA2 -0.247 3.735 3.960 0.037 0.000 0.232 367 G HA3 -0.247 3.735 3.960 0.037 0.000 0.232 367 G C 0.209 175.319 174.900 0.348 0.000 0.986 367 G CA -0.499 44.737 45.100 0.227 0.000 0.643 367 G HN 0.320 nan 8.290 nan 0.000 0.522 368 F N 1.053 121.044 119.950 0.068 0.000 2.506 368 F HA 0.445 4.995 4.527 0.040 0.000 0.351 368 F C 1.481 177.309 175.800 0.047 0.000 1.136 368 F CA 0.140 58.171 58.000 0.050 0.000 1.298 368 F CB 0.998 40.028 39.000 0.050 0.000 1.145 368 F HN 0.235 nan 8.300 nan 0.000 0.593 369 G N 1.656 110.558 108.800 0.171 0.000 3.251 369 G HA2 0.418 4.400 3.960 0.037 0.000 0.248 369 G HA3 0.418 4.400 3.960 0.037 0.000 0.248 369 G C 0.437 175.373 174.900 0.061 0.000 1.320 369 G CA -0.829 44.329 45.100 0.097 0.000 0.982 369 G HN 0.567 nan 8.290 nan 0.000 0.575 370 L N -0.049 121.195 121.223 0.036 0.000 2.046 370 L HA -0.058 4.305 4.340 0.037 0.000 0.208 370 L C 2.774 179.650 176.870 0.009 0.000 1.077 370 L CA 1.134 55.989 54.840 0.025 0.000 0.747 370 L CB -0.298 41.771 42.059 0.018 0.000 0.896 370 L HN 0.384 nan 8.230 nan 0.000 0.432 371 E N 0.369 120.563 120.200 -0.009 0.000 2.110 371 E HA -0.211 4.161 4.350 0.037 0.000 0.193 371 E C 2.093 178.661 176.600 -0.055 0.000 0.988 371 E CA 1.156 57.538 56.400 -0.029 0.000 0.804 371 E CB -0.114 29.561 29.700 -0.041 0.000 0.745 371 E HN 0.500 nan 8.360 nan 0.000 0.458 372 E N 0.022 120.171 120.200 -0.085 0.000 2.107 372 E HA -0.071 4.301 4.350 0.037 0.000 0.191 372 E C 1.948 178.539 176.600 -0.015 0.000 0.982 372 E CA 0.669 56.977 56.400 -0.155 0.000 0.809 372 E CB -0.119 29.342 29.700 -0.399 0.000 0.756 372 E HN 0.124 nan 8.360 nan 0.000 0.459 373 M N 0.808 120.434 119.600 0.043 0.000 2.117 373 M HA -0.136 4.366 4.480 0.037 0.000 0.262 373 M C 1.286 177.610 176.300 0.040 0.000 1.065 373 M CA 1.373 56.712 55.300 0.065 0.000 1.114 373 M CB -0.887 31.749 32.600 0.060 0.000 1.361 373 M HN 0.039 nan 8.290 nan 0.000 0.408 374 D N 0.165 120.578 120.400 0.022 0.000 2.123 374 D HA -0.183 4.479 4.640 0.037 0.000 0.196 374 D C 2.002 178.315 176.300 0.021 0.000 0.992 374 D CA 1.343 55.355 54.000 0.021 0.000 0.833 374 D CB -0.208 40.599 40.800 0.010 0.000 0.954 374 D HN 0.370 nan 8.370 nan 0.000 0.455 375 E N 0.621 120.823 120.200 0.003 0.000 2.072 375 E HA -0.091 4.281 4.350 0.037 0.000 0.191 375 E C 2.149 178.764 176.600 0.024 0.000 0.985 375 E CA 0.674 57.074 56.400 0.000 0.000 0.801 375 E CB -0.363 29.315 29.700 -0.037 0.000 0.750 375 E HN 0.286 nan 8.360 nan 0.000 0.452 376 I N 0.487 121.080 120.570 0.039 0.000 2.163 376 I HA -0.310 3.882 4.170 0.037 0.000 0.243 376 I C 2.404 178.552 176.117 0.052 0.000 1.085 376 I CA 1.218 62.555 61.300 0.061 0.000 1.347 376 I CB -0.501 37.556 38.000 0.095 0.000 1.044 376 I HN 0.213 nan 8.210 nan 0.000 0.408 377 A N 0.719 123.571 122.820 0.053 0.000 1.908 377 A HA -0.187 4.155 4.320 0.037 0.000 0.218 377 A C 2.539 180.188 177.584 0.108 0.000 1.181 377 A CA 1.953 54.034 52.037 0.073 0.000 0.627 377 A CB -0.853 18.196 19.000 0.081 0.000 0.818 377 A HN 0.455 nan 8.150 nan 0.000 0.445 378 A N -0.112 122.756 122.820 0.079 0.000 1.933 378 A HA -0.068 4.274 4.320 0.037 0.000 0.218 378 A C 2.104 179.734 177.584 0.077 0.000 1.175 378 A CA 1.515 53.596 52.037 0.074 0.000 0.628 378 A CB -0.591 18.435 19.000 0.043 0.000 0.814 378 A HN 0.520 nan 8.150 nan 0.000 0.444 379 I N -0.501 120.107 120.570 0.064 0.000 2.252 379 I HA -0.229 3.964 4.170 0.037 0.000 0.245 379 I C 2.248 178.411 176.117 0.076 0.000 1.102 379 I CA 1.206 62.541 61.300 0.059 0.000 1.385 379 I CB -0.343 37.684 38.000 0.046 0.000 1.064 379 I HN 0.272 nan 8.210 nan 0.000 0.414 380 I N 0.888 121.505 120.570 0.078 0.000 2.226 380 I HA -0.211 3.982 4.170 0.037 0.000 0.245 380 I C 2.677 178.927 176.117 0.223 0.000 1.100 380 I CA 1.595 62.939 61.300 0.073 0.000 1.374 380 I CB -0.829 37.144 38.000 -0.045 0.000 1.057 380 I HN 0.266 nan 8.210 nan 0.000 0.413 381 G N 1.102 110.092 108.800 0.317 0.000 2.421 381 G HA2 -0.274 3.708 3.960 0.037 0.000 0.216 381 G HA3 -0.274 3.708 3.960 0.037 0.000 0.216 381 G C 1.647 176.643 174.900 0.160 0.000 1.171 381 G CA 0.781 46.082 45.100 0.334 0.000 0.775 381 G HN 0.284 nan 8.290 nan 0.000 0.543 382 L N 0.806 122.094 121.223 0.107 0.000 2.013 382 L HA -0.082 4.280 4.340 0.037 0.000 0.212 382 L C 2.881 179.793 176.870 0.070 0.000 1.073 382 L CA 1.770 56.650 54.840 0.066 0.000 0.753 382 L CB -0.658 41.432 42.059 0.051 0.000 0.890 382 L HN 0.093 nan 8.230 nan 0.000 0.432 383 V N -0.256 119.708 119.914 0.083 0.000 2.244 383 V HA -0.282 3.861 4.120 0.037 0.000 0.244 383 V C 2.528 178.675 176.094 0.088 0.000 1.042 383 V CA 2.094 64.436 62.300 0.072 0.000 1.006 383 V CB -0.582 31.278 31.823 0.061 0.000 0.641 383 V HN 0.463 nan 8.190 nan 0.000 0.446 384 L N -0.532 120.776 121.223 0.141 0.000 2.275 384 L HA -0.112 4.251 4.340 0.037 0.000 0.215 384 L C 2.293 179.240 176.870 0.129 0.000 1.119 384 L CA 1.330 56.268 54.840 0.164 0.000 0.790 384 L CB -0.546 41.682 42.059 0.283 0.000 0.919 384 L HN 0.320 nan 8.230 nan 0.000 0.443 385 K N 0.237 120.695 120.400 0.097 0.000 2.426 385 K HA 0.039 4.382 4.320 0.037 0.000 0.193 385 K C -0.032 176.583 176.600 0.026 0.000 1.028 385 K CA 0.365 56.670 56.287 0.030 0.000 1.047 385 K CB 0.134 32.623 32.500 -0.019 0.000 0.821 385 K HN 0.325 nan 8.250 nan 0.000 0.513 386 N N -0.088 118.635 118.700 0.038 0.000 2.646 386 N HA 0.047 4.810 4.740 0.037 0.000 0.303 386 N C 0.226 175.755 175.510 0.031 0.000 1.921 386 N CA -0.096 52.971 53.050 0.028 0.000 0.872 386 N CB 1.398 39.899 38.487 0.024 0.000 1.327 386 N HN -0.211 nan 8.380 nan 0.000 0.492 387 V N -0.411 119.524 119.914 0.034 0.000 2.594 387 V HA -0.103 4.039 4.120 0.037 0.000 0.253 387 V C 2.067 178.176 176.094 0.025 0.000 1.069 387 V CA 2.178 64.498 62.300 0.033 0.000 1.082 387 V CB -0.349 31.496 31.823 0.036 0.000 0.680 387 V HN 0.630 nan 8.190 nan 0.000 0.469 388 G N -1.218 107.594 108.800 0.021 0.000 3.042 388 G HA2 0.009 3.992 3.960 0.037 0.000 0.212 388 G HA3 0.009 3.992 3.960 0.037 0.000 0.212 388 G C 0.689 175.598 174.900 0.015 0.000 1.166 388 G CA 0.609 45.719 45.100 0.017 0.000 0.767 388 G HN 0.443 nan 8.290 nan 0.000 0.546 389 S N 0.457 116.168 115.700 0.017 0.000 2.410 389 S HA 0.296 4.788 4.470 0.037 0.000 0.304 389 S C 1.110 175.719 174.600 0.016 0.000 1.095 389 S CA -0.541 57.668 58.200 0.015 0.000 1.089 389 S CB 0.891 64.100 63.200 0.015 0.000 0.968 389 S HN 0.162 nan 8.310 nan 0.000 0.480 390 E N 3.946 124.155 120.200 0.014 0.000 2.204 390 E HA -0.147 4.225 4.350 0.037 0.000 0.194 390 E C 1.891 178.499 176.600 0.014 0.000 0.989 390 E CA 1.100 57.509 56.400 0.014 0.000 0.824 390 E CB -0.047 29.660 29.700 0.012 0.000 0.756 390 E HN 0.862 nan 8.360 nan 0.000 0.477 391 Q N 0.562 120.369 119.800 0.013 0.000 2.030 391 Q HA -0.103 4.259 4.340 0.037 0.000 0.204 391 Q C 2.258 178.267 176.000 0.014 0.000 0.986 391 Q CA 1.689 57.500 55.803 0.012 0.000 0.843 391 Q CB -0.422 28.323 28.738 0.011 0.000 0.904 391 Q HN 0.209 nan 8.270 nan 0.000 0.420 392 A N 1.531 124.360 122.820 0.016 0.000 1.933 392 A HA -0.122 4.220 4.320 0.037 0.000 0.218 392 A C 2.200 179.797 177.584 0.022 0.000 1.175 392 A CA 1.166 53.215 52.037 0.020 0.000 0.628 392 A CB -0.692 18.321 19.000 0.022 0.000 0.814 392 A HN 0.305 nan 8.150 nan 0.000 0.444 393 L N -0.992 120.245 121.223 0.022 0.000 2.093 393 L HA -0.159 4.203 4.340 0.037 0.000 0.208 393 L C 2.621 179.503 176.870 0.021 0.000 1.085 393 L CA 1.672 56.526 54.840 0.023 0.000 0.755 393 L CB -0.507 41.566 42.059 0.022 0.000 0.904 393 L HN 0.457 nan 8.230 nan 0.000 0.435 394 E N 0.778 120.988 120.200 0.018 0.000 2.106 394 E HA -0.249 4.123 4.350 0.037 0.000 0.192 394 E C 2.013 178.623 176.600 0.017 0.000 0.984 394 E CA 1.304 57.714 56.400 0.016 0.000 0.806 394 E CB 0.018 29.726 29.700 0.014 0.000 0.750 394 E HN 0.409 nan 8.360 nan 0.000 0.458 395 E N -0.335 119.875 120.200 0.017 0.000 2.051 395 E HA -0.213 4.159 4.350 0.037 0.000 0.192 395 E C 1.939 178.550 176.600 0.019 0.000 0.991 395 E CA 1.120 57.529 56.400 0.016 0.000 0.799 395 E CB -0.251 29.458 29.700 0.016 0.000 0.748 395 E HN 0.318 nan 8.360 nan 0.000 0.449 396 A N 1.430 124.264 122.820 0.023 0.000 1.883 396 A HA -0.206 4.136 4.320 0.037 0.000 0.217 396 A C 2.212 179.811 177.584 0.026 0.000 1.186 396 A CA 1.600 53.653 52.037 0.027 0.000 0.624 396 A CB -0.576 18.443 19.000 0.032 0.000 0.822 396 A HN 0.201 nan 8.150 nan 0.000 0.444 397 R N -0.693 119.821 120.500 0.024 0.000 2.103 397 R HA -0.198 4.164 4.340 0.037 0.000 0.242 397 R C 2.511 178.824 176.300 0.022 0.000 1.142 397 R CA 1.965 58.080 56.100 0.023 0.000 0.960 397 R CB -0.325 29.988 30.300 0.021 0.000 0.858 397 R HN 0.723 nan 8.270 nan 0.000 0.439 398 Q N -0.407 119.405 119.800 0.019 0.000 2.119 398 Q HA -0.130 4.232 4.340 0.037 0.000 0.201 398 Q C 2.092 178.100 176.000 0.014 0.000 0.972 398 Q CA 1.227 57.040 55.803 0.016 0.000 0.847 398 Q CB -0.009 28.736 28.738 0.013 0.000 0.903 398 Q HN 0.308 nan 8.270 nan 0.000 0.433 399 R N -0.166 120.343 120.500 0.015 0.000 2.115 399 R HA -0.058 4.305 4.340 0.037 0.000 0.226 399 R C 2.273 178.582 176.300 0.015 0.000 1.100 399 R CA 0.867 56.974 56.100 0.010 0.000 0.980 399 R CB -0.135 30.172 30.300 0.012 0.000 0.875 399 R HN 0.066 nan 8.270 nan 0.000 0.445 400 V N 1.003 120.934 119.914 0.027 0.000 2.307 400 V HA -0.212 3.930 4.120 0.037 0.000 0.245 400 V C 2.415 178.532 176.094 0.038 0.000 1.045 400 V CA 1.977 64.302 62.300 0.041 0.000 1.024 400 V CB -0.641 31.208 31.823 0.043 0.000 0.651 400 V HN 0.388 nan 8.190 nan 0.000 0.449 401 A N -0.027 122.810 122.820 0.029 0.000 1.978 401 A HA -0.141 4.201 4.320 0.037 0.000 0.220 401 A C 2.375 179.973 177.584 0.023 0.000 1.170 401 A CA 2.075 54.129 52.037 0.028 0.000 0.636 401 A CB -0.676 18.340 19.000 0.027 0.000 0.810 401 A HN 0.584 nan 8.150 nan 0.000 0.448 402 A N -0.501 122.326 122.820 0.011 0.000 1.969 402 A HA 0.049 4.391 4.320 0.037 0.000 0.218 402 A C 2.118 179.688 177.584 -0.023 0.000 1.169 402 A CA 1.348 53.383 52.037 -0.004 0.000 0.635 402 A CB -0.446 18.546 19.000 -0.013 0.000 0.810 402 A HN 0.474 nan 8.150 nan 0.000 0.445 403 L N -0.356 120.851 121.223 -0.027 0.000 2.131 403 L HA -0.093 4.269 4.340 0.037 0.000 0.206 403 L C 2.742 179.638 176.870 0.044 0.000 1.087 403 L CA 1.679 56.471 54.840 -0.080 0.000 0.767 403 L CB -0.479 41.546 42.059 -0.057 0.000 0.917 403 L HN 0.608 nan 8.230 nan 0.000 0.441 404 T N -4.101 110.498 114.554 0.075 0.000 3.081 404 T HA 0.060 4.432 4.350 0.037 0.000 0.255 404 T C 0.454 175.153 174.700 -0.001 0.000 1.113 404 T CA 0.220 62.328 62.100 0.013 0.000 1.082 404 T CB -0.057 68.759 68.868 -0.088 0.000 0.939 404 T HN 0.491 nan 8.240 nan 0.000 0.506 405 D N 0.000 120.433 120.400 0.055 0.000 6.856 405 D HA 0.000 4.662 4.640 0.037 0.000 0.175 405 D CA 0.000 54.059 54.000 0.098 0.000 0.868 405 D CB 0.000 40.887 40.800 0.145 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683