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 2vmn_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 ATIPYDPESP 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 0.000 176.214 176.300 -0.144 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 K N 0.182 120.473 120.400 -0.183 0.000 2.380 2 K HA 0.245 4.582 4.320 0.030 0.000 0.200 2 K C 0.605 176.891 176.600 -0.523 0.000 1.201 2 K CA 0.715 56.759 56.287 -0.406 0.000 0.916 2 K CB 0.488 32.652 32.500 -0.560 0.000 1.187 2 K HN 0.637 nan 8.250 nan 0.000 0.498 3 Y N 0.179 120.403 120.300 -0.127 0.000 2.441 3 Y HA 0.087 4.643 4.550 0.009 0.000 0.288 3 Y C 1.795 177.615 175.900 -0.133 0.000 1.118 3 Y CA 0.079 58.112 58.100 -0.111 0.000 1.215 3 Y CB -0.034 38.383 38.460 -0.072 0.000 1.118 3 Y HN 0.003 nan 8.280 nan 0.000 0.547 4 L N 1.502 122.721 121.223 -0.006 0.000 2.012 4 L HA -0.101 4.256 4.340 0.030 0.000 0.210 4 L C -0.895 175.856 176.870 -0.199 0.000 1.073 4 L CA 2.101 56.911 54.840 -0.050 0.000 0.748 4 L CB -1.618 40.460 42.059 0.031 0.000 0.891 4 L HN 0.003 nan 8.230 nan 0.000 0.431 5 P HA -0.215 nan 4.420 nan 0.000 0.216 5 P C 1.428 178.573 177.300 -0.258 0.000 1.150 5 P CA 1.424 64.091 63.100 -0.721 0.000 0.837 5 P CB 0.036 31.114 31.700 -1.037 0.000 0.786 6 Q N -0.111 119.571 119.800 -0.198 0.000 2.062 6 Q HA -0.186 4.172 4.340 0.030 0.000 0.196 6 Q C 2.333 178.310 176.000 -0.039 0.000 0.967 6 Q CA 1.675 57.420 55.803 -0.096 0.000 0.832 6 Q CB -1.031 27.655 28.738 -0.088 0.000 0.899 6 Q HN 0.013 nan 8.270 nan 0.000 0.442 7 Q N 0.290 120.079 119.800 -0.019 0.000 2.079 7 Q HA -0.056 4.301 4.340 0.030 0.000 0.200 7 Q C -0.295 175.714 176.000 0.014 0.000 0.974 7 Q CA 1.731 57.539 55.803 0.008 0.000 0.840 7 Q CB 0.178 28.931 28.738 0.025 0.000 0.898 7 Q HN 0.298 nan 8.270 nan 0.000 0.430 8 D N -1.302 119.111 120.400 0.022 0.000 2.468 8 D HA 0.214 4.872 4.640 0.030 0.000 0.272 8 D C -2.226 174.128 176.300 0.090 0.000 1.221 8 D CA -1.779 52.250 54.000 0.049 0.000 0.860 8 D CB 1.246 42.079 40.800 0.055 0.000 1.190 8 D HN -0.020 nan 8.370 nan 0.000 0.509 9 P HA -0.171 nan 4.420 nan 0.000 0.216 9 P C 1.445 178.825 177.300 0.134 0.000 1.153 9 P CA 1.295 64.469 63.100 0.124 0.000 0.858 9 P CB 0.542 32.286 31.700 0.075 0.000 0.789 10 Q N -0.796 119.054 119.800 0.083 0.000 2.020 10 Q HA -0.120 4.238 4.340 0.030 0.000 0.202 10 Q C 2.159 178.196 176.000 0.062 0.000 0.982 10 Q CA 1.473 57.311 55.803 0.058 0.000 0.838 10 Q CB -0.915 27.846 28.738 0.038 0.000 0.899 10 Q HN 0.089 nan 8.270 nan 0.000 0.423 11 V N 0.647 120.607 119.914 0.077 0.000 2.332 11 V HA -0.255 3.883 4.120 0.030 0.000 0.248 11 V C 1.971 178.130 176.094 0.108 0.000 1.055 11 V CA 1.838 64.184 62.300 0.076 0.000 1.038 11 V CB -0.628 31.239 31.823 0.074 0.000 0.651 11 V HN 0.319 nan 8.190 nan 0.000 0.450 12 F N 1.527 121.479 119.950 0.004 0.000 2.102 12 F HA -0.166 4.369 4.527 0.013 0.000 0.298 12 F C 2.286 178.087 175.800 0.001 0.000 1.105 12 F CA 1.370 59.372 58.000 0.003 0.000 1.239 12 F CB -0.700 38.300 39.000 0.001 0.000 0.991 12 F HN 0.077 nan 8.300 nan 0.000 0.474 13 A N 0.370 123.150 122.820 -0.068 0.000 1.908 13 A HA -0.101 4.237 4.320 0.030 0.000 0.218 13 A C 2.442 179.925 177.584 -0.168 0.000 1.181 13 A CA 2.053 53.993 52.037 -0.161 0.000 0.627 13 A CB -1.596 17.387 19.000 -0.030 0.000 0.818 13 A HN 0.517 nan 8.150 nan 0.000 0.445 14 A N -0.114 122.651 122.820 -0.092 0.000 1.873 14 A HA -0.061 4.277 4.320 0.030 0.000 0.215 14 A C 2.130 179.657 177.584 -0.095 0.000 1.186 14 A CA 1.456 53.451 52.037 -0.070 0.000 0.616 14 A CB -0.609 18.374 19.000 -0.028 0.000 0.823 14 A HN 0.495 nan 8.150 nan 0.000 0.442 15 I N -0.313 120.189 120.570 -0.113 0.000 2.163 15 I HA -0.253 3.935 4.170 0.030 0.000 0.243 15 I C 2.517 178.523 176.117 -0.185 0.000 1.085 15 I CA 1.418 62.650 61.300 -0.113 0.000 1.347 15 I CB -0.394 37.570 38.000 -0.060 0.000 1.044 15 I HN 0.319 nan 8.210 nan 0.000 0.408 16 E N 0.616 120.601 120.200 -0.359 0.000 2.077 16 E HA -0.252 4.115 4.350 0.030 0.000 0.193 16 E C 2.157 178.645 176.600 -0.186 0.000 0.989 16 E CA 1.264 57.452 56.400 -0.354 0.000 0.800 16 E CB -0.304 29.048 29.700 -0.580 0.000 0.746 16 E HN 0.594 nan 8.360 nan 0.000 0.452 17 Q N 0.281 119.991 119.800 -0.151 0.000 2.061 17 Q HA -0.226 4.132 4.340 0.030 0.000 0.204 17 Q C 2.170 178.140 176.000 -0.050 0.000 0.984 17 Q CA 1.760 57.514 55.803 -0.082 0.000 0.846 17 Q CB -0.136 28.564 28.738 -0.063 0.000 0.902 17 Q HN 0.111 nan 8.270 nan 0.000 0.421 18 E N 1.012 121.182 120.200 -0.049 0.000 2.077 18 E HA -0.201 4.167 4.350 0.030 0.000 0.193 18 E C 1.825 178.424 176.600 -0.003 0.000 0.989 18 E CA 1.370 57.761 56.400 -0.016 0.000 0.800 18 E CB -0.086 29.607 29.700 -0.011 0.000 0.746 18 E HN 0.181 nan 8.360 nan 0.000 0.452 19 R N 0.223 120.706 120.500 -0.028 0.000 2.083 19 R HA -0.138 4.220 4.340 0.030 0.000 0.237 19 R C 2.175 178.468 176.300 -0.011 0.000 1.137 19 R CA 1.945 58.032 56.100 -0.022 0.000 0.951 19 R CB -0.079 30.191 30.300 -0.051 0.000 0.851 19 R HN 0.080 nan 8.270 nan 0.000 0.434 20 K N -0.237 120.150 120.400 -0.023 0.000 2.097 20 K HA -0.142 4.196 4.320 0.030 0.000 0.205 20 K C 2.284 178.912 176.600 0.047 0.000 1.050 20 K CA 1.216 57.506 56.287 0.006 0.000 0.938 20 K CB -0.193 32.295 32.500 -0.020 0.000 0.718 20 K HN 0.135 nan 8.250 nan 0.000 0.442 21 R N 1.542 122.059 120.500 0.028 0.000 2.083 21 R HA -0.195 4.163 4.340 0.030 0.000 0.237 21 R C 2.144 178.475 176.300 0.052 0.000 1.137 21 R CA 1.765 57.886 56.100 0.037 0.000 0.951 21 R CB -0.081 30.236 30.300 0.028 0.000 0.851 21 R HN 0.298 nan 8.270 nan 0.000 0.434 22 Q N -1.289 118.549 119.800 0.062 0.000 2.135 22 Q HA -0.248 4.110 4.340 0.030 0.000 0.204 22 Q C 1.959 177.937 176.000 -0.037 0.000 0.981 22 Q CA 2.010 57.861 55.803 0.081 0.000 0.856 22 Q CB -0.204 28.601 28.738 0.111 0.000 0.902 22 Q HN 0.551 nan 8.270 nan 0.000 0.425 23 H N -0.281 118.721 119.070 -0.114 0.000 2.403 23 H HA 0.058 4.631 4.556 0.029 0.000 0.298 23 H C 1.794 177.090 175.328 -0.053 0.000 1.059 23 H CA 1.462 57.434 56.048 -0.127 0.000 1.363 23 H CB 0.059 29.761 29.762 -0.100 0.000 1.410 23 H HN 0.219 nan 8.280 nan 0.000 0.528 24 A N 0.996 123.797 122.820 -0.033 0.000 1.929 24 A HA 0.036 4.374 4.320 0.030 0.000 0.216 24 A C 1.004 178.557 177.584 -0.052 0.000 1.176 24 A CA 0.535 52.547 52.037 -0.042 0.000 0.628 24 A CB -0.004 19.023 19.000 0.044 0.000 0.816 24 A HN 0.164 nan 8.150 nan 0.000 0.444 25 K N -0.095 120.293 120.400 -0.021 0.000 2.098 25 K HA 0.474 4.812 4.320 0.030 0.000 0.257 25 K C -0.672 175.928 176.600 -0.001 0.000 0.999 25 K CA -0.321 55.970 56.287 0.006 0.000 0.924 25 K CB 0.920 33.439 32.500 0.032 0.000 1.028 25 K HN 0.261 nan 8.250 nan 0.000 0.466 26 I N 2.170 122.751 120.570 0.018 0.000 2.291 26 I HA 0.018 4.206 4.170 0.030 0.000 0.292 26 I C 0.404 176.527 176.117 0.011 0.000 1.064 26 I CA -0.575 60.730 61.300 0.009 0.000 1.269 26 I CB 0.633 38.672 38.000 0.065 0.000 1.418 26 I HN 0.409 nan 8.210 nan 0.000 0.485 27 E N 7.223 127.433 120.200 0.016 0.000 2.070 27 E HA 0.208 4.576 4.350 0.030 0.000 0.282 27 E C -0.057 176.534 176.600 -0.016 0.000 1.104 27 E CA 0.186 56.599 56.400 0.022 0.000 0.876 27 E CB 0.582 30.319 29.700 0.063 0.000 1.055 27 E HN 0.574 nan 8.360 nan 0.000 0.401 28 L N 4.915 126.132 121.223 -0.010 0.000 2.808 28 L HA 0.345 4.703 4.340 0.030 0.000 0.246 28 L C 0.311 177.178 176.870 -0.005 0.000 1.153 28 L CA -0.380 54.454 54.840 -0.010 0.000 0.956 28 L CB 0.138 42.192 42.059 -0.010 0.000 1.270 28 L HN 0.539 nan 8.230 nan 0.000 0.528 29 I N 1.065 121.631 120.570 -0.005 0.000 2.662 29 I HA -0.088 4.100 4.170 0.030 0.000 0.285 29 I C 1.638 177.778 176.117 0.039 0.000 1.161 29 I CA 0.041 61.348 61.300 0.012 0.000 1.415 29 I CB 1.357 39.362 38.000 0.008 0.000 1.385 29 I HN 0.158 nan 8.210 nan 0.000 0.552 30 A N 4.616 127.492 122.820 0.092 0.000 2.019 30 A HA -0.149 4.189 4.320 0.030 0.000 0.219 30 A C 2.176 179.911 177.584 0.252 0.000 1.164 30 A CA 1.809 53.960 52.037 0.189 0.000 0.644 30 A CB -0.436 18.672 19.000 0.179 0.000 0.805 30 A HN 0.815 nan 8.150 nan 0.000 0.449 31 S N -0.621 115.170 115.700 0.151 0.000 2.558 31 S HA 0.097 4.585 4.470 0.030 0.000 0.217 31 S C 0.407 174.973 174.600 -0.058 0.000 0.975 31 S CA -0.195 57.965 58.200 -0.067 0.000 0.912 31 S CB 0.042 63.221 63.200 -0.034 0.000 0.776 31 S HN 0.473 nan 8.310 nan 0.000 0.526 32 E N 2.092 122.262 120.200 -0.049 0.000 2.283 32 E HA 0.538 4.906 4.350 0.030 0.000 0.271 32 E C -0.379 176.088 176.600 -0.221 0.000 1.031 32 E CA -0.336 55.980 56.400 -0.139 0.000 0.868 32 E CB 0.860 30.450 29.700 -0.183 0.000 1.094 32 E HN 0.231 nan 8.360 nan 0.000 0.401 33 N N 0.159 118.644 118.700 -0.358 0.000 3.106 33 N HA 0.376 5.133 4.740 0.030 0.000 0.253 33 N C -1.846 173.269 175.510 -0.658 0.000 1.506 33 N CA -0.523 52.276 53.050 -0.418 0.000 0.876 33 N CB 0.888 39.319 38.487 -0.095 0.000 1.452 33 N HN 0.166 nan 8.380 nan 0.000 0.542 34 F N 1.045 121.004 119.950 0.015 0.000 2.499 34 F HA 0.363 4.903 4.527 0.022 0.000 0.333 34 F C 0.679 176.473 175.800 -0.010 0.000 1.138 34 F CA -0.882 57.116 58.000 -0.003 0.000 0.945 34 F CB 1.158 40.150 39.000 -0.014 0.000 1.181 34 F HN 0.160 nan 8.300 nan 0.000 0.435 35 V N 0.442 120.444 119.914 0.146 0.000 3.133 35 V HA 0.652 4.789 4.120 0.030 0.000 0.305 35 V C 0.430 176.565 176.094 0.068 0.000 1.084 35 V CA -0.739 61.607 62.300 0.077 0.000 1.089 35 V CB 1.144 32.992 31.823 0.041 0.000 1.073 35 V HN 0.828 nan 8.190 nan 0.000 0.477 36 S N 2.543 118.263 115.700 0.033 0.000 2.614 36 S HA 0.342 4.830 4.470 0.030 0.000 0.265 36 S C 0.919 175.529 174.600 0.017 0.000 1.303 36 S CA -0.126 58.086 58.200 0.021 0.000 1.000 36 S CB 0.741 63.945 63.200 0.007 0.000 0.935 36 S HN 0.769 nan 8.310 nan 0.000 0.551 37 R N 0.873 121.381 120.500 0.013 0.000 2.096 37 R HA -0.086 4.271 4.340 0.030 0.000 0.235 37 R C 2.596 178.900 176.300 0.006 0.000 1.127 37 R CA 1.415 57.522 56.100 0.011 0.000 0.968 37 R CB -1.011 29.294 30.300 0.009 0.000 0.861 37 R HN 0.833 nan 8.270 nan 0.000 0.440 38 A N 0.628 123.448 122.820 0.001 0.000 1.902 38 A HA -0.132 4.206 4.320 0.030 0.000 0.217 38 A C 2.345 179.920 177.584 -0.015 0.000 1.181 38 A CA 1.448 53.481 52.037 -0.007 0.000 0.623 38 A CB -0.595 18.399 19.000 -0.010 0.000 0.818 38 A HN 0.124 nan 8.150 nan 0.000 0.443 39 V N -0.048 119.854 119.914 -0.019 0.000 2.287 39 V HA -0.351 3.787 4.120 0.030 0.000 0.248 39 V C 2.677 178.759 176.094 -0.019 0.000 1.053 39 V CA 2.406 64.687 62.300 -0.033 0.000 1.027 39 V CB -0.673 31.130 31.823 -0.034 0.000 0.646 39 V HN 0.590 nan 8.190 nan 0.000 0.447 40 M N -0.864 118.735 119.600 -0.001 0.000 2.117 40 M HA -0.214 4.284 4.480 0.030 0.000 0.262 40 M C 2.223 178.531 176.300 0.013 0.000 1.065 40 M CA 1.888 57.193 55.300 0.010 0.000 1.114 40 M CB -0.558 32.054 32.600 0.020 0.000 1.361 40 M HN 0.375 nan 8.290 nan 0.000 0.408 41 E N 0.405 120.611 120.200 0.010 0.000 2.085 41 E HA -0.198 4.170 4.350 0.030 0.000 0.194 41 E C 2.083 178.689 176.600 0.009 0.000 0.994 41 E CA 1.331 57.738 56.400 0.010 0.000 0.801 41 E CB -0.178 29.525 29.700 0.006 0.000 0.743 41 E HN 0.517 nan 8.360 nan 0.000 0.453 42 A N 1.788 124.608 122.820 0.000 0.000 1.883 42 A HA -0.274 4.064 4.320 0.030 0.000 0.217 42 A C 2.116 179.717 177.584 0.028 0.000 1.186 42 A CA 1.949 53.986 52.037 0.000 0.000 0.624 42 A CB -0.636 18.348 19.000 -0.027 0.000 0.822 42 A HN 0.385 nan 8.150 nan 0.000 0.444 43 Q N -1.131 118.687 119.800 0.031 0.000 2.451 43 Q HA 0.153 4.511 4.340 0.030 0.000 0.206 43 Q C 1.287 177.361 176.000 0.124 0.000 0.947 43 Q CA 0.734 56.594 55.803 0.094 0.000 0.937 43 Q CB -0.330 28.428 28.738 0.033 0.000 1.025 43 Q HN 0.432 nan 8.270 nan 0.000 0.511 44 G N 1.393 110.226 108.800 0.055 0.000 3.314 44 G HA2 0.080 4.058 3.960 0.030 0.000 0.238 44 G HA3 0.080 4.058 3.960 0.030 0.000 0.238 44 G C 0.247 175.146 174.900 -0.003 0.000 1.184 44 G CA 0.139 45.254 45.100 0.024 0.000 0.806 44 G HN 0.378 nan 8.290 nan 0.000 0.536 45 S N -0.763 114.940 115.700 0.005 0.000 2.707 45 S HA 0.287 4.775 4.470 0.030 0.000 0.276 45 S C 1.582 176.148 174.600 -0.058 0.000 1.179 45 S CA 0.061 58.252 58.200 -0.015 0.000 0.992 45 S CB 1.455 64.660 63.200 0.008 0.000 1.030 45 S HN 0.547 nan 8.310 nan 0.000 0.554 46 V N -0.882 119.000 119.914 -0.053 0.000 3.383 46 V HA 0.043 4.181 4.120 0.030 0.000 0.272 46 V C 1.643 177.697 176.094 -0.066 0.000 1.181 46 V CA 0.871 63.129 62.300 -0.070 0.000 1.171 46 V CB -1.394 30.399 31.823 -0.050 0.000 0.800 46 V HN 0.677 nan 8.190 nan 0.000 0.515 47 L N 0.989 122.192 121.223 -0.034 0.000 2.353 47 L HA -0.076 4.282 4.340 0.030 0.000 0.220 47 L C 2.733 179.578 176.870 -0.042 0.000 1.133 47 L CA 2.249 57.093 54.840 0.007 0.000 0.798 47 L CB -1.325 40.778 42.059 0.074 0.000 0.922 47 L HN 0.533 nan 8.230 nan 0.000 0.445 48 T N -1.047 113.337 114.554 -0.284 0.000 2.929 48 T HA -0.182 4.186 4.350 0.030 0.000 0.271 48 T C 1.581 176.142 174.700 -0.233 0.000 1.085 48 T CA 1.747 63.526 62.100 -0.535 0.000 1.125 48 T CB -0.377 67.984 68.868 -0.845 0.000 0.874 48 T HN 0.530 nan 8.240 nan 0.000 0.494 49 N N -0.087 118.529 118.700 -0.141 0.000 2.494 49 N HA 0.029 4.787 4.740 0.030 0.000 0.182 49 N C 0.319 175.815 175.510 -0.023 0.000 1.076 49 N CA 0.191 53.197 53.050 -0.074 0.000 0.908 49 N CB 0.160 38.618 38.487 -0.047 0.000 0.967 49 N HN 0.125 nan 8.380 nan 0.000 0.449 50 K N 0.789 121.173 120.400 -0.026 0.000 2.263 50 K HA 0.160 4.497 4.320 0.030 0.000 0.272 50 K C -1.453 175.138 176.600 -0.015 0.000 1.033 50 K CA -0.507 55.798 56.287 0.030 0.000 0.884 50 K CB 0.202 32.729 32.500 0.046 0.000 1.107 50 K HN -0.074 nan 8.250 nan 0.000 0.460 51 Y N 2.375 122.710 120.300 0.058 0.000 2.402 51 Y HA 0.313 4.885 4.550 0.037 0.000 0.333 51 Y C 0.554 176.396 175.900 -0.095 0.000 1.076 51 Y CA 0.464 58.546 58.100 -0.030 0.000 1.299 51 Y CB 1.313 39.775 38.460 0.003 0.000 1.197 51 Y HN 0.715 nan 8.280 nan 0.000 0.517 52 A N 4.111 126.915 122.820 -0.026 0.000 3.045 52 A HA 0.267 4.605 4.320 0.030 0.000 0.244 52 A C -0.201 177.225 177.584 -0.263 0.000 0.917 52 A CA -0.612 51.364 52.037 -0.102 0.000 1.075 52 A CB -0.346 18.610 19.000 -0.072 0.000 1.202 52 A HN 0.780 nan 8.150 nan 0.000 0.486 53 E N 0.260 120.228 120.200 -0.386 0.000 2.442 53 E HA 0.376 4.744 4.350 0.030 0.000 0.262 53 E C 1.043 177.337 176.600 -0.509 0.000 1.004 53 E CA 1.398 57.327 56.400 -0.784 0.000 0.928 53 E CB 0.535 29.651 29.700 -0.974 0.000 0.937 53 E HN 1.093 nan 8.360 nan 0.000 0.446 54 G N 1.439 109.813 108.800 -0.711 0.000 2.451 54 G HA2 -0.215 3.763 3.960 0.030 0.000 0.208 54 G HA3 -0.215 3.763 3.960 0.030 0.000 0.208 54 G C -1.443 173.124 174.900 -0.555 0.000 1.248 54 G CA -0.665 44.342 45.100 -0.155 0.000 0.989 54 G HN 0.441 nan 8.290 nan 0.000 0.559 55 Y N -0.203 120.134 120.300 0.062 0.000 2.609 55 Y HA 0.600 5.169 4.550 0.031 0.000 0.342 55 Y C -2.098 173.819 175.900 0.029 0.000 1.058 55 Y CA -1.825 56.305 58.100 0.050 0.000 1.055 55 Y CB 1.964 40.479 38.460 0.091 0.000 1.292 55 Y HN 0.432 nan 8.280 nan 0.000 0.476 56 P HA 0.043 nan 4.420 nan 0.000 0.260 56 P C 0.594 177.945 177.300 0.085 0.000 1.172 56 P CA 2.172 65.332 63.100 0.100 0.000 0.760 56 P CB 0.167 31.927 31.700 0.099 0.000 0.773 57 G N 3.204 112.029 108.800 0.042 0.000 2.184 57 G HA2 -0.269 3.709 3.960 0.030 0.000 0.264 57 G HA3 -0.269 3.709 3.960 0.030 0.000 0.264 57 G C 0.522 175.436 174.900 0.023 0.000 0.975 57 G CA -0.224 44.891 45.100 0.025 0.000 0.642 57 G HN 0.552 nan 8.290 nan 0.000 0.536 58 R N -0.089 120.436 120.500 0.042 0.000 2.648 58 R HA 0.241 4.599 4.340 0.030 0.000 0.341 58 R C 0.355 176.651 176.300 -0.006 0.000 1.154 58 R CA -0.444 55.670 56.100 0.024 0.000 1.228 58 R CB 0.324 30.679 30.300 0.090 0.000 1.311 58 R HN 0.272 nan 8.270 nan 0.000 0.659 59 R N -0.221 120.262 120.500 -0.030 0.000 2.532 59 R HA 0.269 4.626 4.340 0.030 0.000 0.272 59 R C 0.742 177.001 176.300 -0.070 0.000 1.032 59 R CA -0.436 55.654 56.100 -0.017 0.000 1.089 59 R CB 0.560 30.869 30.300 0.014 0.000 1.098 59 R HN 0.146 nan 8.270 nan 0.000 0.526 60 Y N -0.530 119.776 120.300 0.010 0.000 2.519 60 Y HA 0.089 4.656 4.550 0.029 0.000 0.287 60 Y C 0.438 176.518 175.900 0.300 0.000 1.128 60 Y CA 0.780 58.939 58.100 0.099 0.000 1.282 60 Y CB 0.368 38.847 38.460 0.031 0.000 1.027 60 Y HN 0.411 nan 8.280 nan 0.000 0.551 61 Y N -0.505 119.855 120.300 0.100 0.000 2.468 61 Y HA 0.489 5.056 4.550 0.028 0.000 0.342 61 Y C 0.902 176.813 175.900 0.017 0.000 1.021 61 Y CA -1.575 56.556 58.100 0.053 0.000 1.079 61 Y CB 1.363 39.857 38.460 0.057 0.000 1.226 61 Y HN -0.123 nan 8.280 nan 0.000 0.460 62 G N -0.087 108.789 108.800 0.127 0.000 2.651 62 G HA2 0.361 4.338 3.960 0.030 0.000 0.260 62 G HA3 0.361 4.338 3.960 0.030 0.000 0.260 62 G C 0.818 175.749 174.900 0.052 0.000 1.216 62 G CA 0.093 45.223 45.100 0.050 0.000 0.913 62 G HN 1.144 nan 8.290 nan 0.000 0.535 63 G N -2.442 106.359 108.800 0.001 0.000 2.148 63 G HA2 -0.294 3.683 3.960 0.030 0.000 0.254 63 G HA3 -0.294 3.683 3.960 0.030 0.000 0.254 63 G C 0.901 175.782 174.900 -0.032 0.000 0.981 63 G CA 0.616 45.708 45.100 -0.013 0.000 0.670 63 G HN 0.947 nan 8.290 nan 0.000 0.528 64 C N 0.383 119.659 119.300 -0.041 0.000 2.625 64 C HA 0.344 4.822 4.460 0.030 0.000 0.285 64 C C 2.254 177.168 174.990 -0.127 0.000 1.279 64 C CA 0.409 59.402 59.018 -0.041 0.000 1.698 64 C CB -0.638 27.101 27.740 -0.001 0.000 1.821 64 C HN 0.642 nan 8.230 nan 0.000 0.600 65 E N 0.766 120.786 120.200 -0.300 0.000 2.130 65 E HA -0.206 4.162 4.350 0.030 0.000 0.196 65 E C 1.200 177.581 176.600 -0.366 0.000 0.998 65 E CA 1.840 57.978 56.400 -0.436 0.000 0.806 65 E CB -0.224 29.034 29.700 -0.737 0.000 0.738 65 E HN 0.809 nan 8.360 nan 0.000 0.459 66 Y N -0.822 119.489 120.300 0.019 0.000 2.347 66 Y HA -0.035 4.533 4.550 0.029 0.000 0.294 66 Y C 2.322 178.231 175.900 0.014 0.000 1.117 66 Y CA 0.371 58.480 58.100 0.015 0.000 1.184 66 Y CB -0.259 38.208 38.460 0.011 0.000 1.047 66 Y HN 0.005 nan 8.280 nan 0.000 0.546 67 V N -1.779 118.210 119.914 0.124 0.000 2.626 67 V HA -0.198 3.939 4.120 0.030 0.000 0.252 67 V C 1.362 177.482 176.094 0.043 0.000 1.067 67 V CA 2.008 64.351 62.300 0.071 0.000 1.081 67 V CB -0.458 31.394 31.823 0.047 0.000 0.686 67 V HN 0.187 nan 8.190 nan 0.000 0.468 68 D N 1.006 121.421 120.400 0.025 0.000 2.097 68 D HA -0.081 4.577 4.640 0.030 0.000 0.195 68 D C 2.071 178.397 176.300 0.043 0.000 0.989 68 D CA 1.979 55.994 54.000 0.024 0.000 0.827 68 D CB -0.298 40.502 40.800 0.000 0.000 0.966 68 D HN 0.530 nan 8.370 nan 0.000 0.456 69 I N 0.277 120.882 120.570 0.057 0.000 2.163 69 I HA -0.263 3.924 4.170 0.030 0.000 0.243 69 I C 2.402 178.555 176.117 0.060 0.000 1.085 69 I CA 0.695 62.037 61.300 0.069 0.000 1.347 69 I CB -0.229 37.834 38.000 0.105 0.000 1.044 69 I HN -0.088 nan 8.210 nan 0.000 0.408 70 V N 0.609 120.559 119.914 0.060 0.000 2.261 70 V HA -0.330 3.808 4.120 0.030 0.000 0.246 70 V C 2.498 178.613 176.094 0.034 0.000 1.047 70 V CA 2.331 64.655 62.300 0.040 0.000 1.015 70 V CB -0.653 31.190 31.823 0.034 0.000 0.642 70 V HN 0.493 nan 8.190 nan 0.000 0.446 71 E N -0.174 120.048 120.200 0.038 0.000 2.077 71 E HA -0.292 4.076 4.350 0.030 0.000 0.193 71 E C 2.165 178.805 176.600 0.066 0.000 0.989 71 E CA 1.535 57.963 56.400 0.047 0.000 0.800 71 E CB -0.049 29.680 29.700 0.048 0.000 0.746 71 E HN 0.580 nan 8.360 nan 0.000 0.452 72 E N 0.407 120.645 120.200 0.063 0.000 2.106 72 E HA -0.126 4.242 4.350 0.030 0.000 0.192 72 E C 2.027 178.665 176.600 0.063 0.000 0.984 72 E CA 0.824 57.262 56.400 0.062 0.000 0.806 72 E CB -0.170 29.564 29.700 0.055 0.000 0.750 72 E HN 0.312 nan 8.360 nan 0.000 0.458 73 L N -0.275 120.984 121.223 0.060 0.000 2.042 73 L HA -0.233 4.125 4.340 0.030 0.000 0.210 73 L C 2.441 179.372 176.870 0.103 0.000 1.076 73 L CA 1.296 56.174 54.840 0.064 0.000 0.749 73 L CB -0.615 41.472 42.059 0.045 0.000 0.893 73 L HN 0.202 nan 8.230 nan 0.000 0.432 74 A N 0.126 123.012 122.820 0.111 0.000 1.858 74 A HA -0.216 4.122 4.320 0.030 0.000 0.216 74 A C 2.382 180.132 177.584 0.277 0.000 1.190 74 A CA 1.626 53.795 52.037 0.219 0.000 0.617 74 A CB -0.512 18.562 19.000 0.124 0.000 0.827 74 A HN 0.326 nan 8.150 nan 0.000 0.443 75 R N -0.631 119.954 120.500 0.142 0.000 2.073 75 R HA -0.114 4.244 4.340 0.030 0.000 0.234 75 R C 2.085 178.406 176.300 0.035 0.000 1.134 75 R CA 1.395 57.532 56.100 0.061 0.000 0.952 75 R CB -0.391 29.916 30.300 0.011 0.000 0.850 75 R HN 0.497 nan 8.270 nan 0.000 0.433 76 E N 0.714 120.943 120.200 0.049 0.000 2.072 76 E HA -0.139 4.229 4.350 0.030 0.000 0.191 76 E C 2.063 178.676 176.600 0.023 0.000 0.985 76 E CA 1.095 57.513 56.400 0.030 0.000 0.801 76 E CB -0.125 29.595 29.700 0.033 0.000 0.750 76 E HN 0.308 nan 8.360 nan 0.000 0.452 77 R N 0.548 121.086 120.500 0.063 0.000 2.096 77 R HA -0.030 4.328 4.340 0.030 0.000 0.235 77 R C 2.338 178.598 176.300 -0.066 0.000 1.127 77 R CA 1.169 57.298 56.100 0.049 0.000 0.968 77 R CB -0.298 30.098 30.300 0.161 0.000 0.861 77 R HN 0.104 nan 8.270 nan 0.000 0.440 78 A N 1.495 124.245 122.820 -0.116 0.000 1.902 78 A HA -0.182 4.155 4.320 0.030 0.000 0.217 78 A C 1.859 179.393 177.584 -0.083 0.000 1.181 78 A CA 1.341 53.190 52.037 -0.313 0.000 0.623 78 A CB -0.227 18.563 19.000 -0.350 0.000 0.818 78 A HN 0.189 nan 8.150 nan 0.000 0.443 79 K N -0.551 119.821 120.400 -0.047 0.000 2.057 79 K HA -0.165 4.173 4.320 0.030 0.000 0.206 79 K C 2.340 178.922 176.600 -0.030 0.000 1.050 79 K CA 1.549 57.828 56.287 -0.013 0.000 0.935 79 K CB -0.230 32.264 32.500 -0.009 0.000 0.715 79 K HN 0.607 nan 8.250 nan 0.000 0.439 80 Q N 0.559 120.325 119.800 -0.056 0.000 2.061 80 Q HA -0.192 4.166 4.340 0.030 0.000 0.204 80 Q C 2.168 178.082 176.000 -0.142 0.000 0.984 80 Q CA 1.207 56.965 55.803 -0.074 0.000 0.846 80 Q CB -0.171 28.529 28.738 -0.065 0.000 0.902 80 Q HN 0.143 nan 8.270 nan 0.000 0.421 81 L N -0.779 120.287 121.223 -0.261 0.000 2.046 81 L HA -0.130 4.228 4.340 0.030 0.000 0.208 81 L C 1.355 177.842 176.870 -0.639 0.000 1.077 81 L CA 1.820 56.338 54.840 -0.536 0.000 0.747 81 L CB -0.121 41.428 42.059 -0.850 0.000 0.896 81 L HN 0.142 nan 8.230 nan 0.000 0.432 82 F N -1.202 118.682 119.950 -0.110 0.000 2.706 82 F HA 0.414 4.958 4.527 0.027 0.000 0.308 82 F C 1.685 177.449 175.800 -0.061 0.000 1.095 82 F CA 0.201 58.151 58.000 -0.084 0.000 1.244 82 F CB -0.278 38.650 39.000 -0.120 0.000 1.063 82 F HN 0.057 nan 8.300 nan 0.000 0.582 83 G N 1.394 110.232 108.800 0.064 0.000 2.221 83 G HA2 -0.110 3.868 3.960 0.030 0.000 0.265 83 G HA3 -0.110 3.868 3.960 0.030 0.000 0.265 83 G C 0.275 175.195 174.900 0.035 0.000 1.041 83 G CA 0.092 45.211 45.100 0.031 0.000 0.807 83 G HN 0.651 nan 8.290 nan 0.000 0.502 84 A N -0.784 122.067 122.820 0.052 0.000 2.302 84 A HA 0.746 5.084 4.320 0.030 0.000 0.285 84 A C 1.072 178.675 177.584 0.031 0.000 1.105 84 A CA 0.432 52.489 52.037 0.033 0.000 0.816 84 A CB 0.561 19.578 19.000 0.028 0.000 1.067 84 A HN 0.412 nan 8.150 nan 0.000 0.489 85 E N -0.615 119.610 120.200 0.042 0.000 2.216 85 E HA -0.024 4.344 4.350 0.030 0.000 0.192 85 E C -0.212 176.462 176.600 0.123 0.000 0.988 85 E CA 0.890 57.325 56.400 0.057 0.000 0.834 85 E CB 0.086 29.809 29.700 0.038 0.000 0.772 85 E HN 0.743 nan 8.360 nan 0.000 0.479 86 H N -1.057 118.020 119.070 0.012 0.000 2.974 86 H HA 0.546 5.121 4.556 0.031 0.000 0.366 86 H C -1.803 173.539 175.328 0.023 0.000 1.155 86 H CA -0.536 55.522 56.048 0.018 0.000 1.186 86 H CB 1.684 31.461 29.762 0.024 0.000 1.799 86 H HN -0.015 nan 8.280 nan 0.000 0.541 87 A N 3.854 126.317 122.820 -0.595 0.000 2.414 87 A HA 0.455 4.793 4.320 0.030 0.000 0.306 87 A C -1.201 176.105 177.584 -0.463 0.000 1.054 87 A CA -0.860 50.963 52.037 -0.357 0.000 0.724 87 A CB 1.350 20.247 19.000 -0.172 0.000 1.267 87 A HN 0.704 nan 8.150 nan 0.000 0.418 88 N N 1.996 120.609 118.700 -0.144 0.000 2.483 88 N HA 0.307 5.065 4.740 0.030 0.000 0.267 88 N C 0.115 175.659 175.510 0.057 0.000 0.998 88 N CA -0.155 52.902 53.050 0.012 0.000 0.918 88 N CB 1.899 40.460 38.487 0.124 0.000 1.215 88 N HN 0.718 nan 8.380 nan 0.000 0.500 89 V N 1.347 121.316 119.914 0.090 0.000 3.596 89 V HA 0.199 4.336 4.120 0.030 0.000 0.289 89 V C 1.328 177.457 176.094 0.059 0.000 1.336 89 V CA 0.344 62.707 62.300 0.106 0.000 1.137 89 V CB -0.115 31.800 31.823 0.152 0.000 0.966 89 V HN 0.541 nan 8.190 nan 0.000 0.428 90 Q N 0.669 120.500 119.800 0.051 0.000 2.389 90 Q HA 0.156 4.514 4.340 0.030 0.000 0.204 90 Q C -1.550 174.380 176.000 -0.116 0.000 0.944 90 Q CA -0.350 55.433 55.803 -0.034 0.000 0.908 90 Q CB -0.861 27.848 28.738 -0.048 0.000 1.002 90 Q HN 0.561 nan 8.270 nan 0.000 0.493 91 P HA -0.096 nan 4.420 nan 0.000 0.264 91 P C -0.073 177.185 177.300 -0.070 0.000 1.193 91 P CA 0.528 63.559 63.100 -0.115 0.000 0.763 91 P CB 0.421 32.095 31.700 -0.042 0.000 0.810 92 H N 0.547 119.603 119.070 -0.024 0.000 2.518 92 H HA 0.004 4.578 4.556 0.030 0.000 0.289 92 H C 0.954 176.273 175.328 -0.015 0.000 1.051 92 H CA 1.160 57.186 56.048 -0.037 0.000 1.280 92 H CB 0.051 29.786 29.762 -0.045 0.000 1.380 92 H HN 0.503 nan 8.280 nan 0.000 0.566 93 S N -2.961 112.805 115.700 0.112 0.000 2.615 93 S HA 0.385 4.873 4.470 0.030 0.000 0.268 93 S C 1.270 175.911 174.600 0.069 0.000 1.146 93 S CA -0.389 57.876 58.200 0.108 0.000 0.818 93 S CB 1.069 64.330 63.200 0.101 0.000 1.111 93 S HN 0.095 nan 8.310 nan 0.000 0.465 94 G N 0.725 109.567 108.800 0.069 0.000 2.422 94 G HA2 0.093 4.071 3.960 0.030 0.000 0.218 94 G HA3 0.093 4.071 3.960 0.030 0.000 0.218 94 G C 1.499 176.403 174.900 0.007 0.000 1.146 94 G CA 1.171 46.262 45.100 -0.014 0.000 0.769 94 G HN 1.369 nan 8.290 nan 0.000 0.547 95 A N 0.224 123.085 122.820 0.068 0.000 1.883 95 A HA -0.109 4.229 4.320 0.030 0.000 0.217 95 A C 2.375 180.011 177.584 0.085 0.000 1.186 95 A CA 2.195 54.317 52.037 0.141 0.000 0.624 95 A CB -0.415 18.692 19.000 0.179 0.000 0.822 95 A HN 0.345 nan 8.150 nan 0.000 0.444 96 Q N -0.507 119.306 119.800 0.021 0.000 2.167 96 Q HA 0.101 4.459 4.340 0.030 0.000 0.202 96 Q C 2.267 178.232 176.000 -0.059 0.000 0.970 96 Q CA 1.500 57.276 55.803 -0.044 0.000 0.855 96 Q CB -0.647 28.066 28.738 -0.041 0.000 0.911 96 Q HN 0.651 nan 8.270 nan 0.000 0.438 97 A N 0.848 123.641 122.820 -0.045 0.000 1.865 97 A HA -0.249 4.089 4.320 0.030 0.000 0.217 97 A C 1.820 179.330 177.584 -0.123 0.000 1.191 97 A CA 1.848 53.844 52.037 -0.068 0.000 0.623 97 A CB -0.657 18.308 19.000 -0.059 0.000 0.826 97 A HN 0.347 nan 8.150 nan 0.000 0.444 98 N N -0.661 117.959 118.700 -0.133 0.000 2.120 98 N HA -0.155 4.602 4.740 0.030 0.000 0.188 98 N C 1.734 176.993 175.510 -0.417 0.000 1.024 98 N CA 1.690 54.540 53.050 -0.334 0.000 0.852 98 N CB -0.530 37.842 38.487 -0.193 0.000 1.003 98 N HN 0.633 nan 8.380 nan 0.000 0.424 99 M N 0.591 120.188 119.600 -0.005 0.000 2.082 99 M HA -0.188 4.310 4.480 0.030 0.000 0.258 99 M C 1.852 178.200 176.300 0.080 0.000 1.069 99 M CA 1.819 57.204 55.300 0.141 0.000 1.102 99 M CB -0.045 32.430 32.600 -0.209 0.000 1.336 99 M HN 0.196 nan 8.290 nan 0.000 0.404 100 A N -0.562 122.236 122.820 -0.036 0.000 1.877 100 A HA -0.113 4.224 4.320 0.030 0.000 0.216 100 A C 2.022 179.589 177.584 -0.029 0.000 1.186 100 A CA 1.849 53.888 52.037 0.003 0.000 0.620 100 A CB -1.117 17.867 19.000 -0.026 0.000 0.822 100 A HN 0.428 nan 8.150 nan 0.000 0.443 101 V N -0.928 118.864 119.914 -0.204 0.000 2.295 101 V HA -0.287 3.851 4.120 0.030 0.000 0.246 101 V C 2.454 178.379 176.094 -0.283 0.000 1.049 101 V CA 1.980 64.029 62.300 -0.420 0.000 1.024 101 V CB -1.160 30.352 31.823 -0.518 0.000 0.648 101 V HN 0.631 nan 8.190 nan 0.000 0.447 102 Y N -0.835 119.400 120.300 -0.107 0.000 2.165 102 Y HA -0.216 4.353 4.550 0.031 0.000 0.286 102 Y C 2.295 178.192 175.900 -0.006 0.000 1.155 102 Y CA 1.053 59.079 58.100 -0.124 0.000 1.164 102 Y CB -1.246 37.269 38.460 0.091 0.000 0.978 102 Y HN 0.289 nan 8.280 nan 0.000 0.513 103 F N 0.608 120.655 119.950 0.162 0.000 2.216 103 F HA -0.191 4.354 4.527 0.031 0.000 0.300 103 F C 2.174 177.973 175.800 -0.002 0.000 1.085 103 F CA 1.782 59.855 58.000 0.122 0.000 1.326 103 F CB -0.456 38.596 39.000 0.086 0.000 1.027 103 F HN -0.051 nan 8.300 nan 0.000 0.497 104 T N -0.491 114.028 114.554 -0.059 0.000 2.737 104 T HA -0.114 4.254 4.350 0.030 0.000 0.265 104 T C 1.943 176.477 174.700 -0.278 0.000 1.038 104 T CA 2.033 64.013 62.100 -0.199 0.000 1.144 104 T CB -0.463 68.229 68.868 -0.294 0.000 0.866 104 T HN 0.242 nan 8.240 nan 0.000 0.434 105 V N -1.791 117.907 119.914 -0.359 0.000 3.645 105 V HA 0.484 4.621 4.120 0.030 0.000 0.275 105 V C 0.408 176.371 176.094 -0.219 0.000 1.356 105 V CA -0.135 61.935 62.300 -0.384 0.000 1.051 105 V CB -0.460 30.916 31.823 -0.746 0.000 0.828 105 V HN 0.224 nan 8.190 nan 0.000 0.441 106 L N 0.809 121.916 121.223 -0.193 0.000 2.334 106 L HA 0.709 5.067 4.340 0.030 0.000 0.273 106 L C -0.026 176.857 176.870 0.022 0.000 1.013 106 L CA -0.485 54.275 54.840 -0.134 0.000 0.816 106 L CB 1.778 43.595 42.059 -0.402 0.000 1.278 106 L HN 0.029 nan 8.230 nan 0.000 0.431 107 E N 0.334 120.582 120.200 0.079 0.000 2.227 107 E HA 0.167 4.535 4.350 0.030 0.000 0.268 107 E C -0.653 176.108 176.600 0.268 0.000 0.990 107 E CA -0.656 55.829 56.400 0.142 0.000 0.856 107 E CB 1.232 30.979 29.700 0.078 0.000 1.159 107 E HN 0.439 nan 8.360 nan 0.000 0.401 108 H N 0.454 119.607 119.070 0.139 0.000 3.192 108 H HA -0.087 4.486 4.556 0.029 0.000 0.295 108 H C 0.903 176.272 175.328 0.069 0.000 0.943 108 H CA 1.927 58.008 56.048 0.056 0.000 1.416 108 H CB 0.146 29.909 29.762 0.002 0.000 1.434 108 H HN 0.777 nan 8.280 nan 0.000 0.565 109 G N 4.496 113.051 108.800 -0.408 0.000 2.195 109 G HA2 -0.253 3.724 3.960 0.030 0.000 0.246 109 G HA3 -0.253 3.724 3.960 0.030 0.000 0.246 109 G C 0.086 174.942 174.900 -0.074 0.000 0.984 109 G CA 0.208 45.129 45.100 -0.298 0.000 0.633 109 G HN 0.685 nan 8.290 nan 0.000 0.525 110 D N 1.429 121.842 120.400 0.022 0.000 2.449 110 D HA 0.396 5.054 4.640 0.030 0.000 0.236 110 D C 0.855 177.098 176.300 -0.094 0.000 1.149 110 D CA 0.881 54.868 54.000 -0.021 0.000 0.878 110 D CB 0.640 41.420 40.800 -0.033 0.000 1.198 110 D HN 0.132 nan 8.370 nan 0.000 0.446 111 T N 1.332 115.812 114.554 -0.123 0.000 2.832 111 T HA 0.399 4.767 4.350 0.030 0.000 0.296 111 T C 0.015 174.525 174.700 -0.317 0.000 0.968 111 T CA -0.528 61.459 62.100 -0.188 0.000 1.107 111 T CB 0.756 69.565 68.868 -0.099 0.000 0.916 111 T HN -0.008 nan 8.240 nan 0.000 0.517 112 V N 4.262 123.839 119.914 -0.561 0.000 2.735 112 V HA 0.535 4.673 4.120 0.030 0.000 0.310 112 V C -0.653 175.095 176.094 -0.576 0.000 1.061 112 V CA -1.043 60.803 62.300 -0.756 0.000 0.913 112 V CB 1.947 32.840 31.823 -1.549 0.000 1.005 112 V HN 0.665 nan 8.190 nan 0.000 0.428 113 L N 3.910 124.983 121.223 -0.249 0.000 2.298 113 L HA 0.948 5.305 4.340 0.030 0.000 0.284 113 L C 0.229 177.181 176.870 0.137 0.000 1.013 113 L CA 0.512 55.347 54.840 -0.009 0.000 0.824 113 L CB 0.885 43.017 42.059 0.123 0.000 1.221 113 L HN 0.799 nan 8.230 nan 0.000 0.418 114 G N 3.955 112.828 108.800 0.122 0.000 2.818 114 G HA2 0.439 4.417 3.960 0.030 0.000 0.286 114 G HA3 0.439 4.417 3.960 0.030 0.000 0.286 114 G C -1.183 173.360 174.900 -0.595 0.000 1.364 114 G CA -0.976 44.144 45.100 0.033 0.000 0.938 114 G HN 0.641 nan 8.290 nan 0.000 0.490 115 M N 1.637 120.830 119.600 -0.679 0.000 2.219 115 M HA 0.157 4.655 4.480 0.030 0.000 0.353 115 M C 0.570 176.575 176.300 -0.492 0.000 1.304 115 M CA -0.635 54.093 55.300 -0.954 0.000 1.115 115 M CB 0.407 32.791 32.600 -0.361 0.000 1.664 115 M HN 0.589 nan 8.290 nan 0.000 0.459 116 N N 4.450 122.831 118.700 -0.533 0.000 2.301 116 N HA -0.092 4.666 4.740 0.030 0.000 0.267 116 N C 0.642 175.975 175.510 -0.294 0.000 1.304 116 N CA 0.384 53.166 53.050 -0.447 0.000 0.851 116 N CB 0.467 38.482 38.487 -0.787 0.000 1.070 116 N HN 0.794 nan 8.380 nan 0.000 0.483 117 L N 2.310 123.390 121.223 -0.237 0.000 2.265 117 L HA -0.118 4.240 4.340 0.030 0.000 0.215 117 L C 1.695 178.480 176.870 -0.141 0.000 1.117 117 L CA 0.831 55.566 54.840 -0.176 0.000 0.782 117 L CB -0.283 41.661 42.059 -0.192 0.000 0.914 117 L HN 0.477 nan 8.230 nan 0.000 0.441 118 S N -2.157 113.458 115.700 -0.141 0.000 2.593 118 S HA 0.018 4.505 4.470 0.030 0.000 0.217 118 S C 1.247 175.923 174.600 0.126 0.000 0.966 118 S CA 0.097 58.273 58.200 -0.039 0.000 0.914 118 S CB -0.132 63.043 63.200 -0.041 0.000 0.776 118 S HN 0.546 nan 8.310 nan 0.000 0.523 119 H N -0.749 118.226 119.070 -0.159 0.000 2.755 119 H HA 0.322 4.896 4.556 0.029 0.000 0.273 119 H C 1.520 176.821 175.328 -0.045 0.000 1.055 119 H CA 0.158 56.136 56.048 -0.117 0.000 1.191 119 H CB 0.869 30.548 29.762 -0.139 0.000 1.536 119 H HN 0.481 nan 8.280 nan 0.000 0.529 120 G N 0.680 109.514 108.800 0.056 0.000 2.425 120 G HA2 -0.189 3.789 3.960 0.030 0.000 0.177 120 G HA3 -0.189 3.789 3.960 0.030 0.000 0.177 120 G C 0.705 175.625 174.900 0.033 0.000 0.999 120 G CA -0.357 44.773 45.100 0.050 0.000 0.723 120 G HN 0.504 nan 8.290 nan 0.000 0.491 121 G N -0.020 108.780 108.800 0.000 0.000 2.544 121 G HA2 0.439 4.417 3.960 0.030 0.000 0.242 121 G HA3 0.439 4.417 3.960 0.030 0.000 0.242 121 G C -0.128 174.757 174.900 -0.026 0.000 1.247 121 G CA 0.181 45.316 45.100 0.057 0.000 0.840 121 G HN 0.449 nan 8.290 nan 0.000 0.578 122 H N 1.467 120.365 119.070 -0.287 0.000 2.488 122 H HA 0.124 4.698 4.556 0.029 0.000 0.347 122 H C 1.451 176.532 175.328 -0.412 0.000 1.174 122 H CA -0.827 54.936 56.048 -0.476 0.000 1.307 122 H CB 1.660 30.966 29.762 -0.759 0.000 1.517 122 H HN 0.323 nan 8.280 nan 0.000 0.554 123 L N 3.099 123.758 121.223 -0.939 0.000 2.064 123 L HA -0.245 4.113 4.340 0.030 0.000 0.216 123 L C 2.357 179.007 176.870 -0.367 0.000 1.077 123 L CA 2.680 57.157 54.840 -0.604 0.000 0.766 123 L CB -0.753 40.929 42.059 -0.628 0.000 0.890 123 L HN 0.855 nan 8.230 nan 0.000 0.435 124 T N -4.643 109.815 114.554 -0.161 0.000 3.148 124 T HA -0.029 4.339 4.350 0.030 0.000 0.253 124 T C 0.825 175.565 174.700 0.066 0.000 1.134 124 T CA 0.313 62.425 62.100 0.020 0.000 1.051 124 T CB -0.684 68.366 68.868 0.303 0.000 0.959 124 T HN 0.399 nan 8.240 nan 0.000 0.525 125 H N 0.943 119.908 119.070 -0.176 0.000 2.577 125 H HA 0.529 5.103 4.556 0.030 0.000 0.306 125 H C 1.588 176.323 175.328 -0.989 0.000 1.109 125 H CA -0.892 54.973 56.048 -0.306 0.000 1.063 125 H CB -0.190 29.545 29.762 -0.046 0.000 1.535 125 H HN 0.558 nan 8.280 nan 0.000 0.532 126 G N -0.006 108.031 108.800 -1.273 0.000 2.159 126 G HA2 -0.256 3.722 3.960 0.030 0.000 0.170 126 G HA3 -0.256 3.722 3.960 0.030 0.000 0.170 126 G C 0.422 174.981 174.900 -0.569 0.000 1.007 126 G CA 0.114 44.352 45.100 -1.435 0.000 0.672 126 G HN 0.497 nan 8.290 nan 0.000 0.507 127 S N 1.240 116.686 115.700 -0.424 0.000 2.552 127 S HA 0.387 4.875 4.470 0.030 0.000 0.289 127 S C 0.036 174.514 174.600 -0.204 0.000 1.304 127 S CA 0.071 58.113 58.200 -0.264 0.000 1.063 127 S CB 1.076 64.138 63.200 -0.230 0.000 0.848 127 S HN 0.195 nan 8.310 nan 0.000 0.499 128 P HA 0.002 nan 4.420 nan 0.000 0.237 128 P C 0.933 178.199 177.300 -0.057 0.000 1.178 128 P CA 0.633 63.682 63.100 -0.084 0.000 0.766 128 P CB -0.288 31.379 31.700 -0.055 0.000 0.876 129 V N -4.445 115.434 119.914 -0.058 0.000 3.578 129 V HA 0.284 4.422 4.120 0.030 0.000 0.290 129 V C 0.682 176.766 176.094 -0.017 0.000 1.376 129 V CA -0.423 61.862 62.300 -0.024 0.000 1.083 129 V CB -0.858 30.963 31.823 -0.004 0.000 0.911 129 V HN 0.012 nan 8.190 nan 0.000 0.433 130 N N 0.631 119.295 118.700 -0.061 0.000 2.430 130 N HA 0.235 4.993 4.740 0.030 0.000 0.298 130 N C 0.990 176.474 175.510 -0.044 0.000 1.130 130 N CA -0.143 52.885 53.050 -0.037 0.000 0.894 130 N CB 2.173 40.578 38.487 -0.137 0.000 1.209 130 N HN 0.211 nan 8.380 nan 0.000 0.503 131 F N 2.324 122.284 119.950 0.016 0.000 2.192 131 F HA -0.191 4.353 4.527 0.030 0.000 0.301 131 F C 2.259 178.083 175.800 0.040 0.000 1.079 131 F CA 1.536 59.555 58.000 0.031 0.000 1.303 131 F CB -1.001 38.040 39.000 0.068 0.000 1.024 131 F HN 0.453 nan 8.300 nan 0.000 0.494 132 S N 0.439 115.512 115.700 -1.044 0.000 2.356 132 S HA -0.067 4.420 4.470 0.030 0.000 0.223 132 S C 2.283 176.727 174.600 -0.261 0.000 1.032 132 S CA 1.017 58.799 58.200 -0.696 0.000 1.005 132 S CB -1.659 61.050 63.200 -0.819 0.000 0.867 132 S HN 0.570 nan 8.310 nan 0.000 0.449 133 G N 0.480 109.086 108.800 -0.323 0.000 2.511 133 G HA2 0.097 4.075 3.960 0.030 0.000 0.217 133 G HA3 0.097 4.075 3.960 0.030 0.000 0.217 133 G C 1.330 176.194 174.900 -0.060 0.000 1.133 133 G CA 0.637 45.646 45.100 -0.150 0.000 0.792 133 G HN 0.475 nan 8.290 nan 0.000 0.539 134 V N 0.165 120.032 119.914 -0.078 0.000 2.535 134 V HA -0.082 4.056 4.120 0.030 0.000 0.246 134 V C 2.565 178.618 176.094 -0.069 0.000 1.045 134 V CA 1.974 64.252 62.300 -0.037 0.000 1.058 134 V CB 0.206 32.033 31.823 0.008 0.000 0.689 134 V HN 0.430 nan 8.190 nan 0.000 0.461 135 Q N -0.865 118.829 119.800 -0.176 0.000 2.250 135 Q HA 0.057 4.415 4.340 0.030 0.000 0.200 135 Q C -0.078 175.493 176.000 -0.715 0.000 0.941 135 Q CA 0.974 56.528 55.803 -0.414 0.000 0.872 135 Q CB 0.224 28.605 28.738 -0.596 0.000 0.965 135 Q HN 0.647 nan 8.270 nan 0.000 0.480 136 Y N -0.906 119.375 120.300 -0.032 0.000 2.602 136 Y HA 0.415 4.982 4.550 0.029 0.000 0.342 136 Y C -0.581 175.290 175.900 -0.049 0.000 1.029 136 Y CA -1.934 56.107 58.100 -0.098 0.000 1.080 136 Y CB 0.797 39.168 38.460 -0.148 0.000 1.284 136 Y HN -0.170 nan 8.280 nan 0.000 0.485 137 N N 1.251 119.961 118.700 0.018 0.000 2.719 137 N HA 0.232 4.990 4.740 0.030 0.000 0.243 137 N C -1.755 173.698 175.510 -0.095 0.000 1.104 137 N CA -0.128 52.904 53.050 -0.031 0.000 0.981 137 N CB -0.330 38.115 38.487 -0.070 0.000 1.290 137 N HN 0.412 nan 8.380 nan 0.000 0.513 138 F N 2.283 122.165 119.950 -0.114 0.000 2.427 138 F HA 0.264 4.809 4.527 0.030 0.000 0.352 138 F C 0.758 176.453 175.800 -0.174 0.000 1.100 138 F CA -0.388 57.527 58.000 -0.141 0.000 1.191 138 F CB 0.851 39.767 39.000 -0.139 0.000 1.128 138 F HN 0.129 nan 8.300 nan 0.000 0.533 139 V N 0.629 120.490 119.914 -0.088 0.000 2.960 139 V HA 0.989 5.127 4.120 0.030 0.000 0.315 139 V C -0.673 175.372 176.094 -0.080 0.000 1.087 139 V CA -1.169 61.022 62.300 -0.183 0.000 0.982 139 V CB 1.397 32.915 31.823 -0.509 0.000 1.039 139 V HN 0.899 nan 8.190 nan 0.000 0.437 140 A N 2.122 124.882 122.820 -0.101 0.000 2.386 140 A HA 0.926 5.264 4.320 0.030 0.000 0.311 140 A C -0.989 176.553 177.584 -0.070 0.000 1.068 140 A CA -0.728 51.218 52.037 -0.151 0.000 0.743 140 A CB 1.436 20.305 19.000 -0.218 0.000 1.258 140 A HN 1.559 nan 8.150 nan 0.000 0.429 141 Y N 0.037 120.325 120.300 -0.021 0.000 2.453 141 Y HA 0.825 5.392 4.550 0.029 0.000 0.326 141 Y C 0.483 176.352 175.900 -0.053 0.000 1.186 141 Y CA -0.898 57.190 58.100 -0.019 0.000 1.200 141 Y CB 0.935 39.393 38.460 -0.003 0.000 1.247 141 Y HN 0.767 nan 8.280 nan 0.000 0.482 142 G N 0.385 109.303 108.800 0.196 0.000 2.568 142 G HA2 0.569 4.547 3.960 0.030 0.000 0.313 142 G HA3 0.569 4.547 3.960 0.030 0.000 0.313 142 G C -0.908 174.196 174.900 0.340 0.000 1.227 142 G CA -0.754 44.489 45.100 0.237 0.000 0.979 142 G HN 1.060 nan 8.290 nan 0.000 0.486 143 V N -1.461 118.731 119.914 0.463 0.000 2.904 143 V HA 0.444 4.582 4.120 0.030 0.000 0.305 143 V C 0.357 176.642 176.094 0.317 0.000 1.067 143 V CA -1.115 61.356 62.300 0.284 0.000 1.044 143 V CB 1.652 33.623 31.823 0.247 0.000 1.050 143 V HN 0.697 nan 8.190 nan 0.000 0.475 144 D N 3.031 123.558 120.400 0.211 0.000 2.455 144 D HA 0.131 4.789 4.640 0.030 0.000 0.241 144 D C -1.752 174.621 176.300 0.121 0.000 1.138 144 D CA -1.086 52.995 54.000 0.134 0.000 0.877 144 D CB 1.951 42.786 40.800 0.057 0.000 1.187 144 D HN 0.428 nan 8.370 nan 0.000 0.451 145 P HA -0.072 nan 4.420 nan 0.000 0.222 145 P C 0.521 177.710 177.300 -0.186 0.000 1.147 145 P CA 1.000 63.939 63.100 -0.269 0.000 0.790 145 P CB 0.466 31.841 31.700 -0.542 0.000 0.780 146 E N -1.553 118.507 120.200 -0.233 0.000 2.152 146 E HA -0.039 4.329 4.350 0.030 0.000 0.195 146 E C 1.962 178.246 176.600 -0.526 0.000 0.934 146 E CA 1.361 57.573 56.400 -0.314 0.000 0.869 146 E CB -0.905 28.693 29.700 -0.169 0.000 0.842 146 E HN 0.192 nan 8.360 nan 0.000 0.472 147 T N -2.719 111.640 114.554 -0.324 0.000 3.043 147 T HA -0.045 4.322 4.350 0.030 0.000 0.263 147 T C 0.185 174.788 174.700 -0.162 0.000 1.094 147 T CA 0.929 62.898 62.100 -0.219 0.000 1.127 147 T CB -0.406 68.429 68.868 -0.055 0.000 0.905 147 T HN 0.378 nan 8.240 nan 0.000 0.490 148 H N -0.872 118.249 119.070 0.084 0.000 3.047 148 H HA -0.106 4.468 4.556 0.030 0.000 0.263 148 H C -0.385 175.071 175.328 0.213 0.000 1.168 148 H CA 0.149 56.268 56.048 0.119 0.000 1.152 148 H CB -2.418 27.389 29.762 0.075 0.000 1.278 148 H HN 0.351 nan 8.280 nan 0.000 0.339 149 V N 1.429 121.503 119.914 0.266 0.000 2.567 149 V HA 0.128 4.266 4.120 0.030 0.000 0.289 149 V C 1.374 177.620 176.094 0.254 0.000 1.049 149 V CA -0.493 62.011 62.300 0.342 0.000 0.969 149 V CB 1.413 33.377 31.823 0.237 0.000 0.995 149 V HN 0.205 nan 8.190 nan 0.000 0.471 150 I N 3.524 124.208 120.570 0.189 0.000 2.996 150 I HA -0.088 4.100 4.170 0.030 0.000 0.310 150 I C 0.709 176.689 176.117 -0.227 0.000 1.225 150 I CA 0.653 61.861 61.300 -0.152 0.000 1.442 150 I CB 0.035 37.721 38.000 -0.523 0.000 1.334 150 I HN 0.654 nan 8.210 nan 0.000 0.550 151 D N 7.067 127.386 120.400 -0.134 0.000 2.393 151 D HA 0.037 4.695 4.640 0.030 0.000 0.232 151 D C 0.562 176.723 176.300 -0.231 0.000 1.192 151 D CA -0.032 53.923 54.000 -0.076 0.000 0.882 151 D CB 0.481 41.303 40.800 0.036 0.000 1.038 151 D HN 0.332 nan 8.370 nan 0.000 0.499 152 Y N 1.633 121.855 120.300 -0.130 0.000 2.352 152 Y HA -0.107 4.461 4.550 0.029 0.000 0.292 152 Y C 2.003 177.789 175.900 -0.191 0.000 1.136 152 Y CA 0.614 58.560 58.100 -0.256 0.000 1.227 152 Y CB 0.224 38.521 38.460 -0.272 0.000 0.991 152 Y HN 0.392 nan 8.280 nan 0.000 0.545 153 D N -0.135 120.274 120.400 0.015 0.000 2.178 153 D HA -0.172 4.486 4.640 0.030 0.000 0.202 153 D C 1.544 177.835 176.300 -0.015 0.000 0.974 153 D CA 1.458 55.456 54.000 -0.003 0.000 0.841 153 D CB -0.215 40.592 40.800 0.012 0.000 0.953 153 D HN 0.408 nan 8.370 nan 0.000 0.478 154 D N 0.364 120.755 120.400 -0.016 0.000 2.123 154 D HA -0.114 4.544 4.640 0.030 0.000 0.200 154 D C 2.152 178.454 176.300 0.002 0.000 0.976 154 D CA 0.541 54.553 54.000 0.020 0.000 0.831 154 D CB 0.147 40.989 40.800 0.069 0.000 0.974 154 D HN -0.105 nan 8.370 nan 0.000 0.469 155 V N 0.633 120.467 119.914 -0.132 0.000 2.282 155 V HA -0.277 3.860 4.120 0.030 0.000 0.249 155 V C 2.635 178.664 176.094 -0.108 0.000 1.057 155 V CA 2.201 64.352 62.300 -0.248 0.000 1.032 155 V CB -0.658 30.755 31.823 -0.684 0.000 0.645 155 V HN 0.231 nan 8.190 nan 0.000 0.447 156 R N -0.125 120.315 120.500 -0.100 0.000 2.073 156 R HA -0.222 4.135 4.340 0.030 0.000 0.234 156 R C 2.450 178.744 176.300 -0.011 0.000 1.134 156 R CA 2.109 58.179 56.100 -0.049 0.000 0.952 156 R CB -0.292 29.981 30.300 -0.045 0.000 0.850 156 R HN 0.698 nan 8.270 nan 0.000 0.433 157 E N 0.167 120.367 120.200 -0.001 0.000 2.051 157 E HA -0.197 4.171 4.350 0.030 0.000 0.192 157 E C 1.626 178.243 176.600 0.029 0.000 0.991 157 E CA 1.104 57.509 56.400 0.009 0.000 0.799 157 E CB 0.180 29.888 29.700 0.014 0.000 0.748 157 E HN 0.148 nan 8.360 nan 0.000 0.449 158 K N 0.329 120.781 120.400 0.085 0.000 2.063 158 K HA -0.150 4.188 4.320 0.030 0.000 0.208 158 K C 2.097 178.806 176.600 0.182 0.000 1.048 158 K CA 1.158 57.563 56.287 0.197 0.000 0.928 158 K CB -0.524 32.121 32.500 0.243 0.000 0.713 158 K HN 0.206 nan 8.250 nan 0.000 0.442 159 A N 1.616 124.500 122.820 0.107 0.000 1.902 159 A HA -0.179 4.159 4.320 0.030 0.000 0.217 159 A C 2.252 179.863 177.584 0.044 0.000 1.181 159 A CA 1.494 53.579 52.037 0.080 0.000 0.623 159 A CB -0.385 18.645 19.000 0.050 0.000 0.818 159 A HN 0.272 nan 8.150 nan 0.000 0.443 160 R N -1.367 119.141 120.500 0.014 0.000 2.090 160 R HA -0.010 4.348 4.340 0.030 0.000 0.228 160 R C 2.103 178.377 176.300 -0.043 0.000 1.110 160 R CA 1.193 57.286 56.100 -0.012 0.000 0.973 160 R CB -0.421 29.869 30.300 -0.017 0.000 0.869 160 R HN 0.488 nan 8.270 nan 0.000 0.440 161 L N 0.112 121.282 121.223 -0.088 0.000 2.023 161 L HA -0.124 4.234 4.340 0.030 0.000 0.205 161 L C 1.830 178.551 176.870 -0.249 0.000 1.073 161 L CA 1.913 56.622 54.840 -0.218 0.000 0.745 161 L CB -0.341 41.496 42.059 -0.370 0.000 0.900 161 L HN 0.197 nan 8.230 nan 0.000 0.435 162 H N 0.017 119.086 119.070 -0.001 0.000 2.562 162 H HA 0.238 4.812 4.556 0.030 0.000 0.267 162 H C 0.038 175.355 175.328 -0.018 0.000 0.959 162 H CA 0.164 56.206 56.048 -0.010 0.000 1.204 162 H CB 0.282 30.038 29.762 -0.010 0.000 1.430 162 H HN 0.166 nan 8.280 nan 0.000 0.545 163 R N 0.466 121.012 120.500 0.077 0.000 3.205 163 R HA -0.099 4.259 4.340 0.030 0.000 0.249 163 R C -2.621 173.695 176.300 0.026 0.000 0.937 163 R CA 0.016 56.137 56.100 0.036 0.000 0.641 163 R CB -2.411 27.898 30.300 0.014 0.000 1.114 163 R HN 0.432 nan 8.270 nan 0.000 0.451 164 P HA 0.069 nan 4.420 nan 0.000 0.272 164 P C 0.632 177.920 177.300 -0.020 0.000 1.223 164 P CA -0.236 62.849 63.100 -0.024 0.000 0.784 164 P CB 0.866 32.548 31.700 -0.031 0.000 0.923 165 K N 1.215 121.590 120.400 -0.043 0.000 2.228 165 K HA 0.106 4.444 4.320 0.030 0.000 0.202 165 K C 0.451 177.089 176.600 0.063 0.000 1.051 165 K CA 0.614 56.905 56.287 0.006 0.000 0.960 165 K CB 0.150 32.648 32.500 -0.003 0.000 0.743 165 K HN 0.378 nan 8.250 nan 0.000 0.458 166 L N 1.661 122.877 121.223 -0.011 0.000 2.436 166 L HA 0.450 4.807 4.340 0.030 0.000 0.268 166 L C -1.508 175.366 176.870 0.007 0.000 0.974 166 L CA -0.696 54.163 54.840 0.031 0.000 0.826 166 L CB 1.957 43.976 42.059 -0.066 0.000 1.291 166 L HN -0.020 nan 8.230 nan 0.000 0.406 167 I N 4.505 125.138 120.570 0.106 0.000 2.404 167 I HA 0.396 4.584 4.170 0.030 0.000 0.293 167 I C -0.389 175.811 176.117 0.137 0.000 0.992 167 I CA -0.836 60.551 61.300 0.146 0.000 1.149 167 I CB 2.128 40.264 38.000 0.227 0.000 1.315 167 I HN 0.205 nan 8.210 nan 0.000 0.446 168 V N 5.578 125.565 119.914 0.121 0.000 2.398 168 V HA 0.670 4.808 4.120 0.030 0.000 0.286 168 V C 0.299 176.365 176.094 -0.047 0.000 1.026 168 V CA -0.432 61.876 62.300 0.014 0.000 0.868 168 V CB 1.399 33.188 31.823 -0.056 0.000 0.982 168 V HN 0.842 nan 8.190 nan 0.000 0.443 169 A N 4.149 126.822 122.820 -0.244 0.000 2.340 169 A HA 1.051 5.388 4.320 0.030 0.000 0.331 169 A C 0.039 177.531 177.584 -0.154 0.000 1.140 169 A CA 0.070 51.820 52.037 -0.479 0.000 0.801 169 A CB 1.498 19.858 19.000 -1.067 0.000 1.234 169 A HN 2.448 nan 8.150 nan 0.000 0.469 170 A N -0.701 122.106 122.820 -0.022 0.000 2.435 170 A HA 0.577 4.915 4.320 0.030 0.000 0.686 170 A C -0.372 177.330 177.584 0.196 0.000 0.139 170 A CA -0.045 52.073 52.037 0.134 0.000 0.029 170 A CB -1.388 17.691 19.000 0.132 0.000 3.972 170 A HN 2.954 nan 8.150 nan 0.000 0.548 171 A N -0.615 122.338 122.820 0.222 0.000 2.612 171 A HA 0.946 5.284 4.320 0.030 0.000 0.293 171 A C 0.539 178.187 177.584 0.106 0.000 1.075 171 A CA 0.692 52.842 52.037 0.187 0.000 0.680 171 A CB 0.643 19.747 19.000 0.173 0.000 1.279 171 A HN 2.450 nan 8.150 nan 0.000 0.411 172 S N -0.630 115.082 115.700 0.020 0.000 2.523 172 S HA 0.498 4.986 4.470 0.030 0.000 0.217 172 S C 0.676 175.034 174.600 -0.402 0.000 0.996 172 S CA 0.738 58.812 58.200 -0.209 0.000 0.921 172 S CB 0.574 63.843 63.200 0.115 0.000 0.829 172 S HN 2.126 nan 8.310 nan 0.000 0.495 173 A N 0.493 123.224 122.820 -0.148 0.000 2.897 173 A HA 0.506 4.843 4.320 0.030 0.000 0.230 173 A C -0.865 176.739 177.584 0.033 0.000 0.896 173 A CA -0.404 51.568 52.037 -0.108 0.000 1.114 173 A CB -0.014 18.941 19.000 -0.076 0.000 1.230 173 A HN 0.434 nan 8.150 nan 0.000 0.481 174 Y N 1.832 122.084 120.300 -0.080 0.000 2.345 174 Y HA 0.538 5.105 4.550 0.029 0.000 0.331 174 Y C -2.208 173.690 175.900 -0.003 0.000 0.959 174 Y CA -2.350 55.747 58.100 -0.005 0.000 1.204 174 Y CB 2.124 40.622 38.460 0.064 0.000 1.135 174 Y HN 0.226 nan 8.280 nan 0.000 0.477 175 P HA 0.103 nan 4.420 nan 0.000 0.253 175 P C -0.294 176.794 177.300 -0.353 0.000 1.260 175 P CA 0.555 63.474 63.100 -0.301 0.000 0.800 175 P CB 0.487 32.059 31.700 -0.213 0.000 1.162 176 R N -0.143 119.939 120.500 -0.698 0.000 2.892 176 R HA 0.486 4.844 4.340 0.030 0.000 0.265 176 R C 0.370 176.619 176.300 -0.085 0.000 1.025 176 R CA -1.490 54.370 56.100 -0.401 0.000 0.982 176 R CB 0.774 30.831 30.300 -0.405 0.000 1.185 176 R HN 0.001 nan 8.270 nan 0.000 0.484 177 I N 2.192 122.783 120.570 0.035 0.000 2.710 177 I HA -0.005 4.182 4.170 0.030 0.000 0.286 177 I C 0.557 176.780 176.117 0.177 0.000 1.181 177 I CA 0.528 61.863 61.300 0.058 0.000 1.430 177 I CB 0.284 38.163 38.000 -0.202 0.000 1.367 177 I HN 0.243 nan 8.210 nan 0.000 0.577 178 I N 5.596 126.268 120.570 0.171 0.000 2.365 178 I HA 0.104 4.291 4.170 0.030 0.000 0.291 178 I C 0.203 176.059 176.117 -0.434 0.000 1.004 178 I CA -0.316 60.994 61.300 0.016 0.000 1.311 178 I CB 0.941 38.906 38.000 -0.057 0.000 1.401 178 I HN 0.488 nan 8.210 nan 0.000 0.491 179 D N 6.435 126.781 120.400 -0.090 0.000 2.468 179 D HA 0.141 4.799 4.640 0.030 0.000 0.218 179 D C 0.734 176.977 176.300 -0.094 0.000 1.155 179 D CA -0.043 53.803 54.000 -0.256 0.000 0.924 179 D CB 0.304 40.831 40.800 -0.455 0.000 1.029 179 D HN 0.351 nan 8.370 nan 0.000 0.515 180 F N 1.743 121.705 119.950 0.020 0.000 2.293 180 F HA -0.089 4.456 4.527 0.030 0.000 0.300 180 F C 2.502 178.117 175.800 -0.309 0.000 1.086 180 F CA 0.501 58.487 58.000 -0.023 0.000 1.375 180 F CB -0.046 38.938 39.000 -0.027 0.000 1.045 180 F HN 0.425 nan 8.300 nan 0.000 0.516 181 A N 0.674 123.145 122.820 -0.581 0.000 1.883 181 A HA -0.212 4.126 4.320 0.030 0.000 0.217 181 A C 2.211 179.695 177.584 -0.166 0.000 1.186 181 A CA 1.669 53.378 52.037 -0.547 0.000 0.624 181 A CB -0.566 18.148 19.000 -0.477 0.000 0.822 181 A HN 0.295 nan 8.150 nan 0.000 0.444 182 K N -1.549 118.731 120.400 -0.199 0.000 2.057 182 K HA -0.086 4.251 4.320 0.030 0.000 0.206 182 K C 1.698 178.244 176.600 -0.089 0.000 1.050 182 K CA 1.463 57.623 56.287 -0.211 0.000 0.935 182 K CB -0.355 31.840 32.500 -0.508 0.000 0.715 182 K HN 0.460 nan 8.250 nan 0.000 0.439 183 F N 1.244 121.219 119.950 0.041 0.000 2.126 183 F HA -0.219 4.326 4.527 0.031 0.000 0.299 183 F C 2.631 178.478 175.800 0.079 0.000 1.096 183 F CA 1.383 59.435 58.000 0.088 0.000 1.255 183 F CB -0.226 38.870 39.000 0.158 0.000 0.997 183 F HN -0.051 nan 8.300 nan 0.000 0.479 184 R N 0.861 121.518 120.500 0.262 0.000 2.075 184 R HA -0.156 4.202 4.340 0.030 0.000 0.232 184 R C 2.045 178.422 176.300 0.130 0.000 1.126 184 R CA 1.769 57.990 56.100 0.201 0.000 0.963 184 R CB -0.786 29.651 30.300 0.228 0.000 0.858 184 R HN 0.410 nan 8.270 nan 0.000 0.435 185 E N -0.234 120.013 120.200 0.078 0.000 2.085 185 E HA -0.190 4.178 4.350 0.030 0.000 0.194 185 E C 1.878 178.495 176.600 0.029 0.000 0.994 185 E CA 1.741 58.164 56.400 0.037 0.000 0.801 185 E CB -0.142 29.554 29.700 -0.006 0.000 0.743 185 E HN 0.422 nan 8.360 nan 0.000 0.453 186 I N 0.742 121.323 120.570 0.018 0.000 2.202 186 I HA -0.244 3.944 4.170 0.030 0.000 0.242 186 I C 2.583 178.730 176.117 0.050 0.000 1.091 186 I CA 0.942 62.248 61.300 0.009 0.000 1.368 186 I CB -0.334 37.639 38.000 -0.044 0.000 1.058 186 I HN 0.167 nan 8.210 nan 0.000 0.410 187 A N 0.655 123.536 122.820 0.101 0.000 1.883 187 A HA -0.276 4.061 4.320 0.030 0.000 0.217 187 A C 1.951 179.584 177.584 0.081 0.000 1.186 187 A CA 2.318 54.427 52.037 0.120 0.000 0.624 187 A CB -0.695 18.423 19.000 0.196 0.000 0.822 187 A HN 0.355 nan 8.150 nan 0.000 0.444 188 D N -0.822 119.628 120.400 0.082 0.000 2.117 188 D HA -0.152 4.506 4.640 0.030 0.000 0.197 188 D C 1.881 178.197 176.300 0.027 0.000 0.987 188 D CA 1.454 55.488 54.000 0.056 0.000 0.829 188 D CB -0.384 40.451 40.800 0.058 0.000 0.961 188 D HN 0.743 nan 8.370 nan 0.000 0.460 189 E N 0.309 120.523 120.200 0.023 0.000 2.110 189 E HA -0.149 4.219 4.350 0.030 0.000 0.193 189 E C 1.731 178.333 176.600 0.004 0.000 0.988 189 E CA 1.243 57.648 56.400 0.009 0.000 0.804 189 E CB 0.274 29.976 29.700 0.004 0.000 0.745 189 E HN 0.243 nan 8.360 nan 0.000 0.458 190 V N -3.454 116.465 119.914 0.008 0.000 3.621 190 V HA 0.430 4.568 4.120 0.030 0.000 0.285 190 V C 1.026 177.113 176.094 -0.012 0.000 1.346 190 V CA 0.377 62.678 62.300 0.002 0.000 1.104 190 V CB 0.074 31.904 31.823 0.012 0.000 0.913 190 V HN 0.271 nan 8.190 nan 0.000 0.432 191 G N 0.462 109.250 108.800 -0.021 0.000 2.246 191 G HA2 -0.011 3.967 3.960 0.030 0.000 0.273 191 G HA3 -0.011 3.967 3.960 0.030 0.000 0.273 191 G C 0.207 175.041 174.900 -0.111 0.000 1.055 191 G CA 0.421 45.483 45.100 -0.064 0.000 0.851 191 G HN 1.675 nan 8.290 nan 0.000 0.500 192 A N -0.626 122.154 122.820 -0.066 0.000 2.312 192 A HA 0.820 5.157 4.320 0.030 0.000 0.328 192 A C 0.046 177.583 177.584 -0.078 0.000 1.158 192 A CA -0.798 51.206 52.037 -0.055 0.000 0.821 192 A CB 0.843 19.865 19.000 0.037 0.000 1.170 192 A HN 0.540 nan 8.150 nan 0.000 0.490 193 Y N 0.140 120.417 120.300 -0.037 0.000 2.457 193 Y HA 0.333 4.902 4.550 0.030 0.000 0.341 193 Y C 0.317 176.326 175.900 0.181 0.000 1.240 193 Y CA 0.441 58.495 58.100 -0.076 0.000 1.437 193 Y CB 0.650 39.073 38.460 -0.060 0.000 1.328 193 Y HN 0.548 nan 8.280 nan 0.000 0.588 194 L N 4.982 126.564 121.223 0.599 0.000 2.305 194 L HA 0.499 4.857 4.340 0.030 0.000 0.284 194 L C -0.808 176.255 176.870 0.321 0.000 1.013 194 L CA -0.820 54.245 54.840 0.374 0.000 0.819 194 L CB 1.099 43.332 42.059 0.290 0.000 1.227 194 L HN 0.724 nan 8.230 nan 0.000 0.417 195 M N 5.742 125.477 119.600 0.224 0.000 2.268 195 M HA 0.601 5.098 4.480 0.030 0.000 0.344 195 M C -1.673 174.635 176.300 0.012 0.000 1.106 195 M CA -0.617 54.779 55.300 0.160 0.000 1.010 195 M CB 1.523 34.206 32.600 0.137 0.000 1.649 195 M HN 0.415 nan 8.290 nan 0.000 0.443 196 V N 4.346 124.226 119.914 -0.056 0.000 2.384 196 V HA 0.266 4.404 4.120 0.030 0.000 0.287 196 V C -0.628 175.395 176.094 -0.117 0.000 1.020 196 V CA -0.609 61.601 62.300 -0.150 0.000 0.850 196 V CB 1.511 33.111 31.823 -0.373 0.000 0.987 196 V HN 0.763 nan 8.190 nan 0.000 0.436 197 D N 5.759 126.121 120.400 -0.064 0.000 2.456 197 D HA 0.245 4.902 4.640 0.030 0.000 0.219 197 D C 0.773 177.074 176.300 0.002 0.000 1.126 197 D CA -0.434 53.559 54.000 -0.012 0.000 0.890 197 D CB 1.158 42.032 40.800 0.123 0.000 1.025 197 D HN 0.616 nan 8.370 nan 0.000 0.511 198 M N 1.743 121.299 119.600 -0.073 0.000 2.530 198 M HA 0.360 4.858 4.480 0.030 0.000 0.231 198 M C 1.386 177.650 176.300 -0.060 0.000 1.180 198 M CA -0.351 54.912 55.300 -0.062 0.000 0.985 198 M CB 0.685 33.197 32.600 -0.145 0.000 1.623 198 M HN 0.132 nan 8.290 nan 0.000 0.475 199 A N 1.304 124.084 122.820 -0.066 0.000 1.896 199 A HA -0.251 4.087 4.320 0.030 0.000 0.220 199 A C 2.106 179.614 177.584 -0.127 0.000 1.206 199 A CA 2.211 54.170 52.037 -0.131 0.000 0.647 199 A CB -1.433 17.462 19.000 -0.174 0.000 0.828 199 A HN 0.762 nan 8.150 nan 0.000 0.455 200 H N -0.508 118.521 119.070 -0.068 0.000 2.389 200 H HA -0.031 4.544 4.556 0.032 0.000 0.299 200 H C 1.894 177.099 175.328 -0.206 0.000 1.081 200 H CA 1.767 57.787 56.048 -0.046 0.000 1.345 200 H CB -0.018 29.839 29.762 0.158 0.000 1.393 200 H HN 0.734 nan 8.280 nan 0.000 0.520 201 I N -2.700 117.863 120.570 -0.012 0.000 3.956 201 I HA 0.334 4.522 4.170 0.030 0.000 0.333 201 I C 2.197 178.301 176.117 -0.022 0.000 1.302 201 I CA 0.221 61.474 61.300 -0.079 0.000 1.122 201 I CB 0.142 38.060 38.000 -0.136 0.000 1.013 201 I HN -0.090 nan 8.210 nan 0.000 0.405 202 A N 2.246 125.060 122.820 -0.009 0.000 1.940 202 A HA -0.067 4.271 4.320 0.030 0.000 0.219 202 A C 2.345 180.096 177.584 0.278 0.000 1.176 202 A CA 2.026 54.120 52.037 0.095 0.000 0.631 202 A CB -1.396 17.608 19.000 0.007 0.000 0.814 202 A HN 0.540 nan 8.150 nan 0.000 0.446 203 G N -0.175 108.762 108.800 0.229 0.000 2.418 203 G HA2 -0.139 3.839 3.960 0.030 0.000 0.217 203 G HA3 -0.139 3.839 3.960 0.030 0.000 0.217 203 G C 1.530 176.632 174.900 0.336 0.000 1.158 203 G CA 1.031 46.374 45.100 0.406 0.000 0.771 203 G HN 0.460 nan 8.290 nan 0.000 0.545 204 L N 0.240 121.566 121.223 0.171 0.000 2.056 204 L HA -0.052 4.305 4.340 0.030 0.000 0.207 204 L C 2.948 179.952 176.870 0.224 0.000 1.078 204 L CA 0.344 55.274 54.840 0.150 0.000 0.749 204 L CB -0.751 41.384 42.059 0.127 0.000 0.901 204 L HN 0.057 nan 8.230 nan 0.000 0.433 205 V N 0.653 120.725 119.914 0.263 0.000 2.287 205 V HA -0.322 3.816 4.120 0.030 0.000 0.248 205 V C 2.867 179.122 176.094 0.268 0.000 1.053 205 V CA 1.966 64.460 62.300 0.323 0.000 1.027 205 V CB -0.936 31.102 31.823 0.357 0.000 0.646 205 V HN 0.495 nan 8.190 nan 0.000 0.447 206 A N -0.248 122.716 122.820 0.239 0.000 1.978 206 A HA -0.085 4.252 4.320 0.030 0.000 0.220 206 A C 2.149 179.770 177.584 0.061 0.000 1.170 206 A CA 2.016 54.008 52.037 -0.075 0.000 0.636 206 A CB -0.542 18.343 19.000 -0.192 0.000 0.810 206 A HN 0.647 nan 8.150 nan 0.000 0.448 207 A N -1.859 121.076 122.820 0.190 0.000 2.307 207 A HA 0.444 4.782 4.320 0.030 0.000 0.218 207 A C 1.638 179.286 177.584 0.107 0.000 1.228 207 A CA 1.018 53.154 52.037 0.165 0.000 0.857 207 A CB -0.933 18.156 19.000 0.147 0.000 0.897 207 A HN 1.877 nan 8.150 nan 0.000 0.495 208 G N -0.681 108.190 108.800 0.118 0.000 2.198 208 G HA2 -0.246 3.731 3.960 0.030 0.000 0.260 208 G HA3 -0.246 3.731 3.960 0.030 0.000 0.260 208 G C 0.513 175.479 174.900 0.110 0.000 1.025 208 G CA 0.608 45.774 45.100 0.111 0.000 0.769 208 G HN 0.567 nan 8.290 nan 0.000 0.507 209 L N -0.538 120.764 121.223 0.133 0.000 2.693 209 L HA 0.372 4.730 4.340 0.030 0.000 0.235 209 L C 0.865 177.842 176.870 0.179 0.000 1.127 209 L CA -0.215 54.695 54.840 0.116 0.000 0.914 209 L CB 0.273 42.379 42.059 0.078 0.000 1.193 209 L HN 0.420 nan 8.230 nan 0.000 0.502 210 H N 0.490 119.636 119.070 0.126 0.000 2.894 210 H HA 0.360 4.935 4.556 0.030 0.000 0.367 210 H C -2.756 172.694 175.328 0.204 0.000 1.144 210 H CA -1.779 54.363 56.048 0.157 0.000 1.180 210 H CB 2.814 32.690 29.762 0.191 0.000 1.758 210 H HN -0.250 nan 8.280 nan 0.000 0.541 211 P HA -0.058 nan 4.420 nan 0.000 0.265 211 P C -0.217 177.444 177.300 0.601 0.000 1.187 211 P CA 0.176 63.448 63.100 0.287 0.000 0.766 211 P CB 0.468 32.247 31.700 0.133 0.000 0.820 212 N N 4.300 123.266 118.700 0.442 0.000 2.430 212 N HA 0.090 4.848 4.740 0.030 0.000 0.265 212 N C -1.492 174.200 175.510 0.304 0.000 1.100 212 N CA -2.213 51.046 53.050 0.348 0.000 0.961 212 N CB 0.432 39.062 38.487 0.239 0.000 1.075 212 N HN 0.219 nan 8.380 nan 0.000 0.478 213 P HA -0.065 nan 4.420 nan 0.000 0.229 213 P C 1.368 178.594 177.300 -0.123 0.000 1.160 213 P CA 0.363 63.209 63.100 -0.425 0.000 0.777 213 P CB 0.500 31.520 31.700 -1.134 0.000 0.814 214 V N 1.984 121.850 119.914 -0.080 0.000 2.278 214 V HA -0.183 3.955 4.120 0.030 0.000 0.251 214 V C -0.229 175.803 176.094 -0.104 0.000 1.062 214 V CA 2.736 64.990 62.300 -0.077 0.000 1.038 214 V CB -2.536 29.273 31.823 -0.022 0.000 0.646 214 V HN 0.212 nan 8.190 nan 0.000 0.447 215 P HA -0.096 nan 4.420 nan 0.000 0.226 215 P C 0.872 177.918 177.300 -0.424 0.000 1.153 215 P CA 1.411 64.307 63.100 -0.340 0.000 0.777 215 P CB -0.067 31.323 31.700 -0.517 0.000 0.794 216 Y N -1.262 119.011 120.300 -0.045 0.000 2.498 216 Y HA 0.433 5.001 4.550 0.029 0.000 0.259 216 Y C 1.341 177.167 175.900 -0.124 0.000 1.086 216 Y CA -0.350 57.727 58.100 -0.039 0.000 1.287 216 Y CB -0.371 38.138 38.460 0.081 0.000 1.146 216 Y HN -0.207 nan 8.280 nan 0.000 0.523 217 A N -0.401 122.402 122.820 -0.027 0.000 2.306 217 A HA 0.367 4.705 4.320 0.030 0.000 0.314 217 A C -0.068 177.385 177.584 -0.219 0.000 1.164 217 A CA -0.417 51.561 52.037 -0.098 0.000 0.822 217 A CB 0.281 19.226 19.000 -0.092 0.000 1.130 217 A HN 0.465 nan 8.150 nan 0.000 0.496 218 H N 0.917 119.900 119.070 -0.145 0.000 2.389 218 H HA 0.107 4.681 4.556 0.029 0.000 0.299 218 H C -0.664 174.129 175.328 -0.891 0.000 1.081 218 H CA 2.064 57.818 56.048 -0.491 0.000 1.345 218 H CB -0.038 29.284 29.762 -0.733 0.000 1.393 218 H HN 0.582 nan 8.280 nan 0.000 0.520 219 F N -0.553 119.408 119.950 0.018 0.000 2.569 219 F HA 0.482 5.026 4.527 0.029 0.000 0.312 219 F C -0.882 174.864 175.800 -0.090 0.000 1.109 219 F CA -1.226 56.738 58.000 -0.061 0.000 0.919 219 F CB 1.889 40.809 39.000 -0.132 0.000 1.211 219 F HN -0.347 nan 8.300 nan 0.000 0.446 220 V N 1.711 121.657 119.914 0.052 0.000 2.487 220 V HA 0.609 4.747 4.120 0.030 0.000 0.298 220 V C -0.231 175.812 176.094 -0.086 0.000 1.028 220 V CA -0.701 61.552 62.300 -0.078 0.000 0.860 220 V CB 1.955 33.668 31.823 -0.184 0.000 0.991 220 V HN 0.900 nan 8.190 nan 0.000 0.427 221 T N 0.772 115.265 114.554 -0.101 0.000 2.945 221 T HA 0.840 5.208 4.350 0.030 0.000 0.286 221 T C -0.316 174.297 174.700 -0.145 0.000 1.025 221 T CA -0.686 61.348 62.100 -0.110 0.000 1.039 221 T CB 2.135 70.945 68.868 -0.097 0.000 1.068 221 T HN 0.736 nan 8.240 nan 0.000 0.497 222 T N 0.526 114.996 114.554 -0.141 0.000 2.827 222 T HA 0.560 4.928 4.350 0.030 0.000 0.328 222 T C -0.700 173.919 174.700 -0.135 0.000 1.598 222 T CA -0.453 61.551 62.100 -0.160 0.000 1.043 222 T CB 1.316 70.049 68.868 -0.225 0.000 1.447 222 T HN 1.171 nan 8.240 nan 0.000 0.491 223 T N 0.426 114.863 114.554 -0.196 0.000 2.904 223 T HA 0.405 4.773 4.350 0.030 0.000 0.290 223 T C 1.607 176.225 174.700 -0.137 0.000 1.018 223 T CA 0.188 62.135 62.100 -0.254 0.000 1.075 223 T CB 0.998 69.439 68.868 -0.712 0.000 0.986 223 T HN 0.770 nan 8.240 nan 0.000 0.523 224 T N -1.965 112.594 114.554 0.009 0.000 3.035 224 T HA 0.014 4.382 4.350 0.030 0.000 0.259 224 T C 1.113 175.877 174.700 0.108 0.000 1.078 224 T CA 0.274 62.453 62.100 0.132 0.000 1.132 224 T CB -0.568 68.400 68.868 0.165 0.000 0.900 224 T HN 0.903 nan 8.240 nan 0.000 0.480 225 H N 1.461 120.533 119.070 0.004 0.000 2.408 225 H HA 0.567 5.142 4.556 0.033 0.000 0.345 225 H C 0.477 175.781 175.328 -0.041 0.000 1.547 225 H CA -0.381 55.655 56.048 -0.020 0.000 1.447 225 H CB 0.562 30.298 29.762 -0.044 0.000 1.686 225 H HN 0.219 nan 8.280 nan 0.000 0.625 226 K N -2.024 118.358 120.400 -0.031 0.000 6.434 226 K HA -0.219 4.119 4.320 0.030 0.000 0.338 226 K C 1.489 178.064 176.600 -0.042 0.000 1.684 226 K CA 1.058 57.263 56.287 -0.136 0.000 0.888 226 K CB -1.835 30.451 32.500 -0.357 0.000 0.989 226 K HN 0.800 nan 8.250 nan 0.000 0.457 227 T N 0.111 114.611 114.554 -0.090 0.000 2.881 227 T HA -0.101 4.267 4.350 0.030 0.000 0.270 227 T C 1.706 176.566 174.700 0.266 0.000 1.068 227 T CA 1.647 63.761 62.100 0.024 0.000 1.131 227 T CB -0.074 68.703 68.868 -0.153 0.000 0.871 227 T HN 0.331 nan 8.240 nan 0.000 0.479 228 L N 1.128 122.478 121.223 0.212 0.000 2.362 228 L HA 0.302 4.660 4.340 0.030 0.000 0.219 228 L C 1.688 178.708 176.870 0.249 0.000 1.134 228 L CA 1.152 56.160 54.840 0.279 0.000 0.807 228 L CB -1.087 41.095 42.059 0.204 0.000 0.927 228 L HN 0.465 nan 8.230 nan 0.000 0.447 229 R N -1.249 119.380 120.500 0.214 0.000 3.651 229 R HA -0.150 4.208 4.340 0.030 0.000 0.292 229 R C 0.534 176.889 176.300 0.091 0.000 1.161 229 R CA 0.395 56.594 56.100 0.165 0.000 0.787 229 R CB -1.811 28.631 30.300 0.237 0.000 1.249 229 R HN 0.565 nan 8.270 nan 0.000 0.476 230 G N 0.193 109.044 108.800 0.086 0.000 2.568 230 G HA2 0.645 4.622 3.960 0.030 0.000 0.293 230 G HA3 0.645 4.622 3.960 0.030 0.000 0.293 230 G C -2.479 172.441 174.900 0.035 0.000 1.347 230 G CA -0.974 44.143 45.100 0.027 0.000 1.039 230 G HN 0.122 nan 8.290 nan 0.000 0.523 231 P HA 0.150 nan 4.420 nan 0.000 0.272 231 P C -0.495 176.808 177.300 0.005 0.000 1.240 231 P CA -0.477 62.604 63.100 -0.031 0.000 0.791 231 P CB 0.953 32.605 31.700 -0.080 0.000 0.978 232 R N 0.382 120.825 120.500 -0.096 0.000 2.351 232 R HA 0.486 4.843 4.340 0.030 0.000 0.318 232 R C 0.401 176.674 176.300 -0.045 0.000 1.055 232 R CA 0.704 56.657 56.100 -0.244 0.000 0.968 232 R CB -0.607 29.448 30.300 -0.409 0.000 0.974 232 R HN 0.850 nan 8.270 nan 0.000 0.439 233 G N 1.346 110.253 108.800 0.178 0.000 2.320 233 G HA2 0.397 4.375 3.960 0.030 0.000 0.296 233 G HA3 0.397 4.375 3.960 0.030 0.000 0.296 233 G C -1.300 173.694 174.900 0.158 0.000 1.306 233 G CA -0.410 44.768 45.100 0.131 0.000 0.836 233 G HN 0.776 nan 8.290 nan 0.000 0.517 234 G N -1.375 107.476 108.800 0.084 0.000 2.685 234 G HA2 0.835 4.813 3.960 0.030 0.000 0.298 234 G HA3 0.835 4.813 3.960 0.030 0.000 0.298 234 G C -0.820 174.104 174.900 0.041 0.000 1.277 234 G CA -0.362 44.763 45.100 0.042 0.000 0.986 234 G HN 1.220 nan 8.290 nan 0.000 0.487 235 M N -0.183 119.422 119.600 0.008 0.000 2.471 235 M HA 0.613 5.111 4.480 0.030 0.000 0.284 235 M C -2.120 174.156 176.300 -0.041 0.000 1.203 235 M CA -0.643 54.662 55.300 0.008 0.000 0.915 235 M CB 2.187 34.812 32.600 0.041 0.000 1.734 235 M HN 0.404 nan 8.290 nan 0.000 0.485 236 I N 4.411 124.968 120.570 -0.022 0.000 2.509 236 I HA 0.513 4.700 4.170 0.030 0.000 0.293 236 I C -1.282 174.827 176.117 -0.013 0.000 1.020 236 I CA -0.731 60.560 61.300 -0.014 0.000 1.088 236 I CB 2.018 40.040 38.000 0.036 0.000 1.267 236 I HN 0.595 nan 8.210 nan 0.000 0.430 237 L N 5.991 127.198 121.223 -0.027 0.000 2.346 237 L HA 0.819 5.177 4.340 0.030 0.000 0.274 237 L C -0.586 176.330 176.870 0.077 0.000 1.007 237 L CA -0.625 54.208 54.840 -0.013 0.000 0.818 237 L CB 1.940 43.931 42.059 -0.113 0.000 1.284 237 L HN 0.813 nan 8.230 nan 0.000 0.424 238 C N -0.392 118.988 119.300 0.132 0.000 3.306 238 C HA 0.393 4.871 4.460 0.030 0.000 0.335 238 C C -0.658 174.423 174.990 0.152 0.000 1.382 238 C CA -1.010 58.101 59.018 0.155 0.000 1.254 238 C CB 1.788 29.705 27.740 0.295 0.000 1.555 238 C HN 0.865 nan 8.230 nan 0.000 0.463 239 Q N 0.775 120.659 119.800 0.140 0.000 2.394 239 Q HA 0.104 4.462 4.340 0.030 0.000 0.248 239 Q C 1.174 177.189 176.000 0.025 0.000 0.992 239 Q CA 0.208 56.049 55.803 0.063 0.000 0.888 239 Q CB 0.884 29.626 28.738 0.006 0.000 1.257 239 Q HN 0.903 nan 8.270 nan 0.000 0.462 240 E N 1.520 121.702 120.200 -0.030 0.000 2.171 240 E HA -0.284 4.084 4.350 0.030 0.000 0.197 240 E C 1.704 178.206 176.600 -0.163 0.000 0.997 240 E CA 1.478 57.833 56.400 -0.075 0.000 0.810 240 E CB 0.193 29.858 29.700 -0.059 0.000 0.738 240 E HN 0.640 nan 8.360 nan 0.000 0.467 241 Q N -0.741 118.897 119.800 -0.270 0.000 2.291 241 Q HA -0.156 4.202 4.340 0.030 0.000 0.206 241 Q C 1.003 176.716 176.000 -0.477 0.000 0.976 241 Q CA 1.200 56.748 55.803 -0.426 0.000 0.875 241 Q CB -0.168 28.211 28.738 -0.599 0.000 0.927 241 Q HN 0.293 nan 8.270 nan 0.000 0.450 242 F N -0.109 119.829 119.950 -0.019 0.000 2.678 242 F HA 0.461 5.006 4.527 0.029 0.000 0.305 242 F C 2.141 177.926 175.800 -0.025 0.000 1.090 242 F CA -0.130 57.896 58.000 0.043 0.000 1.272 242 F CB -0.040 39.056 39.000 0.160 0.000 1.060 242 F HN 0.110 nan 8.300 nan 0.000 0.576 243 A N 0.865 123.641 122.820 -0.073 0.000 1.873 243 A HA -0.275 4.063 4.320 0.030 0.000 0.218 243 A C 2.370 179.759 177.584 -0.325 0.000 1.193 243 A CA 2.189 53.936 52.037 -0.484 0.000 0.629 243 A CB -0.660 17.800 19.000 -0.900 0.000 0.826 243 A HN 0.333 nan 8.150 nan 0.000 0.447 244 K N -0.996 119.292 120.400 -0.187 0.000 2.026 244 K HA -0.199 4.138 4.320 0.030 0.000 0.208 244 K C 2.340 178.929 176.600 -0.018 0.000 1.048 244 K CA 1.600 57.826 56.287 -0.103 0.000 0.929 244 K CB -0.212 32.253 32.500 -0.059 0.000 0.713 244 K HN 0.538 nan 8.250 nan 0.000 0.439 245 Q N 0.250 120.075 119.800 0.042 0.000 2.084 245 Q HA -0.156 4.202 4.340 0.030 0.000 0.202 245 Q C 2.174 178.228 176.000 0.090 0.000 0.978 245 Q CA 1.119 56.972 55.803 0.084 0.000 0.844 245 Q CB -0.036 28.784 28.738 0.137 0.000 0.898 245 Q HN 0.401 nan 8.270 nan 0.000 0.426 246 I N 1.487 122.124 120.570 0.110 0.000 2.179 246 I HA -0.249 3.938 4.170 0.030 0.000 0.242 246 I C 1.725 177.912 176.117 0.116 0.000 1.088 246 I CA 1.382 62.751 61.300 0.114 0.000 1.357 246 I CB -1.080 37.034 38.000 0.190 0.000 1.051 246 I HN 0.155 nan 8.210 nan 0.000 0.409 247 D N 0.971 121.404 120.400 0.055 0.000 2.123 247 D HA -0.176 4.482 4.640 0.030 0.000 0.196 247 D C 2.210 178.636 176.300 0.210 0.000 0.992 247 D CA 1.202 55.200 54.000 -0.003 0.000 0.833 247 D CB -0.141 40.388 40.800 -0.452 0.000 0.954 247 D HN 0.324 nan 8.370 nan 0.000 0.455 248 K N 0.447 120.937 120.400 0.151 0.000 2.148 248 K HA -0.002 4.336 4.320 0.030 0.000 0.204 248 K C 2.095 178.808 176.600 0.188 0.000 1.050 248 K CA 0.923 57.318 56.287 0.181 0.000 0.942 248 K CB -0.017 32.557 32.500 0.123 0.000 0.724 248 K HN 0.024 nan 8.250 nan 0.000 0.446 249 A N 1.625 124.566 122.820 0.202 0.000 1.902 249 A HA -0.164 4.174 4.320 0.030 0.000 0.217 249 A C 2.057 179.714 177.584 0.121 0.000 1.181 249 A CA 1.213 53.410 52.037 0.267 0.000 0.623 249 A CB -0.388 18.759 19.000 0.245 0.000 0.818 249 A HN 0.094 nan 8.150 nan 0.000 0.443 250 I N -2.749 117.910 120.570 0.148 0.000 2.202 250 I HA 0.021 4.208 4.170 0.030 0.000 0.242 250 I C 0.554 176.773 176.117 0.170 0.000 1.091 250 I CA 1.327 62.700 61.300 0.121 0.000 1.368 250 I CB -0.552 37.559 38.000 0.184 0.000 1.058 250 I HN 0.342 nan 8.210 nan 0.000 0.410 251 F N 2.198 122.218 119.950 0.116 0.000 2.588 251 F HA 0.394 4.941 4.527 0.032 0.000 0.318 251 F C -2.213 173.681 175.800 0.156 0.000 1.155 251 F CA -1.752 56.285 58.000 0.063 0.000 0.967 251 F CB 1.976 40.952 39.000 -0.039 0.000 1.236 251 F HN -0.241 nan 8.300 nan 0.000 0.455 252 P HA 0.168 nan 4.420 nan 0.000 0.255 252 P C 0.980 178.012 177.300 -0.447 0.000 1.301 252 P CA 0.550 62.966 63.100 -1.141 0.000 0.817 252 P CB 0.324 31.439 31.700 -0.974 0.000 1.259 253 G N 2.248 110.930 108.800 -0.196 0.000 2.524 253 G HA2 -0.199 3.778 3.960 0.030 0.000 0.215 253 G HA3 -0.199 3.778 3.960 0.030 0.000 0.215 253 G C 1.303 175.916 174.900 -0.478 0.000 1.239 253 G CA 1.164 46.143 45.100 -0.202 0.000 0.798 253 G HN 0.440 nan 8.290 nan 0.000 0.557 254 I N -3.621 116.725 120.570 -0.374 0.000 4.323 254 I HA 0.433 4.621 4.170 0.030 0.000 0.328 254 I C 0.645 176.658 176.117 -0.173 0.000 1.310 254 I CA -0.195 60.884 61.300 -0.370 0.000 1.186 254 I CB 0.534 38.282 38.000 -0.419 0.000 1.130 254 I HN 0.043 nan 8.210 nan 0.000 0.411 255 Q N 1.036 120.794 119.800 -0.071 0.000 2.495 255 Q HA 0.638 4.995 4.340 0.030 0.000 0.283 255 Q C 0.031 176.155 176.000 0.208 0.000 1.097 255 Q CA -0.424 55.399 55.803 0.032 0.000 0.836 255 Q CB 2.355 31.029 28.738 -0.107 0.000 1.426 255 Q HN 0.284 nan 8.270 nan 0.000 0.459 256 G N -0.354 108.585 108.800 0.232 0.000 3.374 256 G HA2 0.431 4.409 3.960 0.030 0.000 0.200 256 G HA3 0.431 4.409 3.960 0.030 0.000 0.200 256 G C -0.178 174.773 174.900 0.085 0.000 1.801 256 G CA -0.137 45.140 45.100 0.294 0.000 0.842 256 G HN 0.585 nan 8.290 nan 0.000 0.688 257 G N 1.807 110.679 108.800 0.120 0.000 2.365 257 G HA2 0.484 4.462 3.960 0.030 0.000 0.249 257 G HA3 0.484 4.462 3.960 0.030 0.000 0.249 257 G C -2.050 172.811 174.900 -0.065 0.000 1.288 257 G CA -0.343 44.730 45.100 -0.044 0.000 0.887 257 G HN 0.385 nan 8.290 nan 0.000 0.524 258 P HA 0.186 nan 4.420 nan 0.000 0.276 258 P C -0.179 177.097 177.300 -0.041 0.000 1.252 258 P CA -0.499 62.565 63.100 -0.061 0.000 0.802 258 P CB 1.281 32.884 31.700 -0.161 0.000 1.035 259 L N 2.303 123.521 121.223 -0.009 0.000 2.328 259 L HA 0.152 4.510 4.340 0.030 0.000 0.280 259 L C 1.822 178.579 176.870 -0.187 0.000 1.111 259 L CA -0.520 54.241 54.840 -0.131 0.000 0.909 259 L CB -0.015 41.880 42.059 -0.274 0.000 1.277 259 L HN 0.223 nan 8.230 nan 0.000 0.433 260 M N 1.310 120.900 119.600 -0.016 0.000 2.159 260 M HA -0.154 4.344 4.480 0.030 0.000 0.263 260 M C 2.392 178.697 176.300 0.010 0.000 1.063 260 M CA 1.547 56.846 55.300 -0.001 0.000 1.110 260 M CB -1.109 31.507 32.600 0.026 0.000 1.374 260 M HN 0.643 nan 8.290 nan 0.000 0.411 261 H N -0.517 118.519 119.070 -0.057 0.000 2.353 261 H HA 0.002 4.565 4.556 0.012 0.000 0.300 261 H C 2.112 177.406 175.328 -0.056 0.000 1.090 261 H CA 1.556 57.573 56.048 -0.052 0.000 1.327 261 H CB -1.504 28.227 29.762 -0.053 0.000 1.383 261 H HN 0.254 nan 8.280 nan 0.000 0.508 262 V N 1.666 121.256 119.914 -0.539 0.000 2.427 262 V HA -0.182 3.956 4.120 0.030 0.000 0.248 262 V C 3.001 178.973 176.094 -0.203 0.000 1.051 262 V CA 1.508 63.608 62.300 -0.334 0.000 1.048 262 V CB -0.603 31.006 31.823 -0.357 0.000 0.666 262 V HN 0.244 nan 8.190 nan 0.000 0.456 263 I N 0.649 121.116 120.570 -0.173 0.000 2.226 263 I HA -0.253 3.935 4.170 0.030 0.000 0.245 263 I C 2.712 178.755 176.117 -0.123 0.000 1.100 263 I CA 1.437 62.665 61.300 -0.120 0.000 1.374 263 I CB -0.605 37.352 38.000 -0.071 0.000 1.057 263 I HN 0.293 nan 8.210 nan 0.000 0.413 264 A N 0.887 123.655 122.820 -0.088 0.000 1.892 264 A HA -0.260 4.078 4.320 0.030 0.000 0.218 264 A C 2.545 180.059 177.584 -0.117 0.000 1.188 264 A CA 2.210 54.203 52.037 -0.072 0.000 0.631 264 A CB -0.950 18.035 19.000 -0.024 0.000 0.822 264 A HN 0.452 nan 8.150 nan 0.000 0.447 265 A N -0.534 122.209 122.820 -0.128 0.000 1.933 265 A HA -0.148 4.189 4.320 0.030 0.000 0.218 265 A C 2.098 179.527 177.584 -0.258 0.000 1.175 265 A CA 1.791 53.740 52.037 -0.147 0.000 0.628 265 A CB -0.410 18.522 19.000 -0.114 0.000 0.814 265 A HN 0.577 nan 8.150 nan 0.000 0.444 266 K N -0.236 119.957 120.400 -0.344 0.000 2.002 266 K HA -0.102 4.236 4.320 0.030 0.000 0.209 266 K C 2.372 178.359 176.600 -1.022 0.000 1.048 266 K CA 1.190 57.053 56.287 -0.706 0.000 0.930 266 K CB -0.405 31.754 32.500 -0.568 0.000 0.714 266 K HN 0.427 nan 8.250 nan 0.000 0.438 267 A N 1.230 123.735 122.820 -0.524 0.000 1.892 267 A HA -0.185 4.152 4.320 0.030 0.000 0.218 267 A C 2.428 179.883 177.584 -0.213 0.000 1.188 267 A CA 1.922 53.795 52.037 -0.274 0.000 0.631 267 A CB -0.925 18.015 19.000 -0.099 0.000 0.822 267 A HN 0.096 nan 8.150 nan 0.000 0.447 268 V N -0.223 119.573 119.914 -0.197 0.000 2.255 268 V HA -0.274 3.864 4.120 0.030 0.000 0.247 268 V C 3.075 179.089 176.094 -0.134 0.000 1.051 268 V CA 2.117 64.343 62.300 -0.124 0.000 1.018 268 V CB -1.409 30.357 31.823 -0.096 0.000 0.641 268 V HN 0.651 nan 8.190 nan 0.000 0.445 269 A N -0.421 122.269 122.820 -0.217 0.000 1.908 269 A HA -0.203 4.134 4.320 0.030 0.000 0.218 269 A C 2.139 179.685 177.584 -0.063 0.000 1.181 269 A CA 2.008 53.945 52.037 -0.166 0.000 0.627 269 A CB -0.794 18.089 19.000 -0.195 0.000 0.818 269 A HN 0.559 nan 8.150 nan 0.000 0.445 270 F N -0.081 119.805 119.950 -0.106 0.000 2.186 270 F HA -0.077 4.475 4.527 0.042 0.000 0.299 270 F C 2.732 178.443 175.800 -0.149 0.000 1.090 270 F CA 0.211 58.129 58.000 -0.135 0.000 1.307 270 F CB -0.589 38.368 39.000 -0.072 0.000 1.019 270 F HN 0.364 nan 8.300 nan 0.000 0.489 271 G N 0.404 109.242 108.800 0.064 0.000 2.446 271 G HA2 -0.258 3.720 3.960 0.030 0.000 0.217 271 G HA3 -0.258 3.720 3.960 0.030 0.000 0.217 271 G C 1.382 176.269 174.900 -0.022 0.000 1.168 271 G CA 1.002 46.109 45.100 0.011 0.000 0.771 271 G HN 0.347 nan 8.290 nan 0.000 0.551 272 E N 0.506 120.679 120.200 -0.046 0.000 2.077 272 E HA -0.035 4.333 4.350 0.030 0.000 0.193 272 E C 2.898 179.427 176.600 -0.117 0.000 0.989 272 E CA 0.782 57.154 56.400 -0.046 0.000 0.800 272 E CB -0.202 29.476 29.700 -0.037 0.000 0.746 272 E HN 0.422 nan 8.360 nan 0.000 0.452 273 A N 0.916 123.526 122.820 -0.349 0.000 2.015 273 A HA -0.102 4.235 4.320 0.030 0.000 0.219 273 A C 2.085 179.517 177.584 -0.253 0.000 1.163 273 A CA 0.813 52.403 52.037 -0.746 0.000 0.646 273 A CB -0.414 18.060 19.000 -0.877 0.000 0.806 273 A HN 0.139 nan 8.150 nan 0.000 0.448 274 L N -0.514 120.630 121.223 -0.132 0.000 2.376 274 L HA -0.074 4.284 4.340 0.030 0.000 0.219 274 L C 0.981 177.856 176.870 0.009 0.000 1.133 274 L CA 0.231 55.035 54.840 -0.061 0.000 0.816 274 L CB -0.253 41.776 42.059 -0.050 0.000 0.933 274 L HN 0.487 nan 8.230 nan 0.000 0.449 275 Q N -0.225 119.602 119.800 0.045 0.000 2.354 275 Q HA -0.016 4.342 4.340 0.030 0.000 0.244 275 Q C 0.462 176.537 176.000 0.124 0.000 0.969 275 Q CA -0.571 55.279 55.803 0.079 0.000 0.885 275 Q CB 0.926 29.714 28.738 0.084 0.000 1.241 275 Q HN 0.033 nan 8.270 nan 0.000 0.461 276 D N 1.483 121.939 120.400 0.094 0.000 2.149 276 D HA -0.185 4.473 4.640 0.030 0.000 0.198 276 D C 1.257 177.629 176.300 0.120 0.000 0.990 276 D CA 1.566 55.623 54.000 0.095 0.000 0.839 276 D CB -0.118 40.721 40.800 0.064 0.000 0.948 276 D HN 0.647 nan 8.370 nan 0.000 0.460 277 D N -0.066 120.410 120.400 0.127 0.000 2.219 277 D HA -0.183 4.475 4.640 0.030 0.000 0.205 277 D C 1.954 178.366 176.300 0.187 0.000 0.970 277 D CA 0.284 54.362 54.000 0.130 0.000 0.851 277 D CB -1.007 39.856 40.800 0.105 0.000 0.943 277 D HN 0.250 nan 8.370 nan 0.000 0.488 278 F N 1.734 121.746 119.950 0.104 0.000 2.186 278 F HA -0.103 4.441 4.527 0.029 0.000 0.299 278 F C 1.934 177.842 175.800 0.180 0.000 1.090 278 F CA 1.152 59.253 58.000 0.168 0.000 1.307 278 F CB 0.092 39.164 39.000 0.121 0.000 1.019 278 F HN -0.224 nan 8.300 nan 0.000 0.489 279 K N 0.751 121.270 120.400 0.200 0.000 2.057 279 K HA -0.113 4.225 4.320 0.030 0.000 0.207 279 K C 2.324 178.918 176.600 -0.009 0.000 1.049 279 K CA 1.309 57.646 56.287 0.083 0.000 0.931 279 K CB -1.441 31.120 32.500 0.102 0.000 0.714 279 K HN 0.359 nan 8.250 nan 0.000 0.440 280 A N 1.066 123.901 122.820 0.026 0.000 1.902 280 A HA -0.214 4.124 4.320 0.030 0.000 0.217 280 A C 2.247 179.819 177.584 -0.019 0.000 1.181 280 A CA 1.586 53.631 52.037 0.014 0.000 0.623 280 A CB -0.873 18.156 19.000 0.049 0.000 0.818 280 A HN 0.393 nan 8.150 nan 0.000 0.443 281 Y N 0.848 121.061 120.300 -0.145 0.000 2.097 281 Y HA -0.164 4.406 4.550 0.035 0.000 0.282 281 Y C 2.585 178.334 175.900 -0.252 0.000 1.152 281 Y CA 1.540 59.519 58.100 -0.203 0.000 1.136 281 Y CB -0.825 37.462 38.460 -0.287 0.000 0.975 281 Y HN 0.284 nan 8.280 nan 0.000 0.498 282 A N 0.512 122.902 122.820 -0.717 0.000 1.933 282 A HA -0.215 4.123 4.320 0.030 0.000 0.218 282 A C 2.362 179.732 177.584 -0.356 0.000 1.175 282 A CA 1.918 53.549 52.037 -0.676 0.000 0.628 282 A CB -0.834 17.900 19.000 -0.443 0.000 0.814 282 A HN 0.580 nan 8.150 nan 0.000 0.444 283 K N -0.399 119.872 120.400 -0.215 0.000 2.057 283 K HA -0.132 4.205 4.320 0.030 0.000 0.207 283 K C 2.257 178.788 176.600 -0.115 0.000 1.049 283 K CA 1.255 57.474 56.287 -0.114 0.000 0.931 283 K CB -0.179 32.288 32.500 -0.055 0.000 0.714 283 K HN 0.439 nan 8.250 nan 0.000 0.440 284 R N 0.241 120.658 120.500 -0.138 0.000 2.096 284 R HA -0.103 4.255 4.340 0.030 0.000 0.235 284 R C 2.283 178.508 176.300 -0.124 0.000 1.127 284 R CA 1.335 57.379 56.100 -0.092 0.000 0.968 284 R CB -0.395 29.883 30.300 -0.038 0.000 0.861 284 R HN 0.068 nan 8.270 nan 0.000 0.440 285 V N 0.606 120.357 119.914 -0.272 0.000 2.252 285 V HA -0.257 3.880 4.120 0.030 0.000 0.249 285 V C 2.381 178.425 176.094 -0.083 0.000 1.056 285 V CA 1.885 64.052 62.300 -0.222 0.000 1.022 285 V CB -0.417 31.171 31.823 -0.393 0.000 0.641 285 V HN 0.127 nan 8.190 nan 0.000 0.445 286 V N 0.038 119.905 119.914 -0.078 0.000 2.307 286 V HA -0.231 3.906 4.120 0.030 0.000 0.245 286 V C 2.289 178.375 176.094 -0.012 0.000 1.045 286 V CA 2.143 64.433 62.300 -0.017 0.000 1.024 286 V CB -0.753 31.067 31.823 -0.004 0.000 0.651 286 V HN 0.545 nan 8.190 nan 0.000 0.449 287 D N 0.366 120.753 120.400 -0.022 0.000 2.104 287 D HA -0.156 4.501 4.640 0.030 0.000 0.194 287 D C 2.067 178.369 176.300 0.003 0.000 0.994 287 D CA 1.291 55.287 54.000 -0.008 0.000 0.830 287 D CB -0.437 40.358 40.800 -0.008 0.000 0.959 287 D HN 0.348 nan 8.370 nan 0.000 0.452 288 N N 0.445 119.148 118.700 0.004 0.000 2.120 288 N HA -0.077 4.681 4.740 0.030 0.000 0.188 288 N C 1.697 177.221 175.510 0.023 0.000 1.024 288 N CA 1.218 54.283 53.050 0.026 0.000 0.852 288 N CB -0.384 38.130 38.487 0.044 0.000 1.003 288 N HN 0.136 nan 8.380 nan 0.000 0.424 289 A N 0.971 123.798 122.820 0.012 0.000 1.902 289 A HA -0.139 4.199 4.320 0.030 0.000 0.217 289 A C 2.225 179.809 177.584 0.000 0.000 1.181 289 A CA 1.540 53.579 52.037 0.004 0.000 0.623 289 A CB -0.401 18.599 19.000 0.001 0.000 0.818 289 A HN 0.125 nan 8.150 nan 0.000 0.443 290 K N -0.558 119.844 120.400 0.003 0.000 2.032 290 K HA -0.146 4.192 4.320 0.030 0.000 0.209 290 K C 2.243 178.849 176.600 0.010 0.000 1.048 290 K CA 1.752 58.041 56.287 0.003 0.000 0.927 290 K CB -0.234 32.269 32.500 0.004 0.000 0.712 290 K HN 0.353 nan 8.250 nan 0.000 0.441 291 R N 0.468 120.977 120.500 0.014 0.000 2.073 291 R HA -0.079 4.278 4.340 0.030 0.000 0.234 291 R C 2.005 178.320 176.300 0.025 0.000 1.134 291 R CA 1.293 57.405 56.100 0.020 0.000 0.952 291 R CB -0.879 29.435 30.300 0.023 0.000 0.850 291 R HN 0.206 nan 8.270 nan 0.000 0.433 292 L N 0.222 121.460 121.223 0.025 0.000 2.046 292 L HA 0.024 4.382 4.340 0.030 0.000 0.208 292 L C 2.107 178.988 176.870 0.019 0.000 1.077 292 L CA 2.211 57.066 54.840 0.025 0.000 0.747 292 L CB -1.121 40.950 42.059 0.021 0.000 0.896 292 L HN 0.279 nan 8.230 nan 0.000 0.432 293 A N -1.404 121.421 122.820 0.010 0.000 1.865 293 A HA -0.246 4.092 4.320 0.030 0.000 0.217 293 A C 2.414 180.017 177.584 0.032 0.000 1.191 293 A CA 2.314 54.358 52.037 0.011 0.000 0.623 293 A CB -1.163 17.837 19.000 -0.000 0.000 0.826 293 A HN 0.524 nan 8.150 nan 0.000 0.444 294 S N -0.349 115.368 115.700 0.028 0.000 2.359 294 S HA -0.073 4.415 4.470 0.030 0.000 0.224 294 S C 2.314 176.941 174.600 0.046 0.000 1.035 294 S CA 1.335 59.554 58.200 0.032 0.000 1.018 294 S CB -0.527 62.687 63.200 0.023 0.000 0.876 294 S HN 0.827 nan 8.310 nan 0.000 0.448 295 A N 1.170 124.018 122.820 0.047 0.000 1.933 295 A HA 0.009 4.347 4.320 0.030 0.000 0.218 295 A C 2.118 179.762 177.584 0.101 0.000 1.175 295 A CA 1.088 53.161 52.037 0.060 0.000 0.628 295 A CB -0.675 18.356 19.000 0.052 0.000 0.814 295 A HN 0.451 nan 8.150 nan 0.000 0.444 296 L N -0.959 120.333 121.223 0.114 0.000 2.046 296 L HA -0.253 4.104 4.340 0.030 0.000 0.208 296 L C 2.895 179.932 176.870 0.278 0.000 1.077 296 L CA 1.579 56.551 54.840 0.221 0.000 0.747 296 L CB -0.531 41.588 42.059 0.099 0.000 0.896 296 L HN 0.484 nan 8.230 nan 0.000 0.432 297 Q N -0.475 119.417 119.800 0.154 0.000 2.124 297 Q HA -0.233 4.125 4.340 0.030 0.000 0.202 297 Q C 2.034 178.074 176.000 0.066 0.000 0.977 297 Q CA 1.539 57.407 55.803 0.108 0.000 0.850 297 Q CB -0.291 28.488 28.738 0.068 0.000 0.901 297 Q HN 0.503 nan 8.270 nan 0.000 0.429 298 N N 0.485 119.222 118.700 0.062 0.000 2.205 298 N HA -0.190 4.568 4.740 0.030 0.000 0.186 298 N C 1.141 176.661 175.510 0.017 0.000 1.015 298 N CA 0.864 53.935 53.050 0.034 0.000 0.862 298 N CB 0.218 38.727 38.487 0.036 0.000 0.986 298 N HN 0.211 nan 8.380 nan 0.000 0.429 299 E N -0.315 119.914 120.200 0.048 0.000 2.482 299 E HA -0.001 4.367 4.350 0.030 0.000 0.196 299 E C 1.090 177.547 176.600 -0.238 0.000 1.047 299 E CA 0.679 57.065 56.400 -0.024 0.000 0.869 299 E CB -0.034 29.752 29.700 0.144 0.000 0.836 299 E HN 0.604 nan 8.360 nan 0.000 0.520 300 G N 0.838 109.533 108.800 -0.175 0.000 2.148 300 G HA2 -0.231 3.747 3.960 0.030 0.000 0.203 300 G HA3 -0.231 3.747 3.960 0.030 0.000 0.203 300 G C -0.065 174.671 174.900 -0.274 0.000 0.993 300 G CA -0.335 44.626 45.100 -0.232 0.000 0.661 300 G HN 0.125 nan 8.290 nan 0.000 0.518 301 F N 1.741 121.695 119.950 0.007 0.000 2.399 301 F HA 0.568 5.113 4.527 0.031 0.000 0.342 301 F C 1.191 176.996 175.800 0.008 0.000 1.106 301 F CA 0.039 58.043 58.000 0.007 0.000 1.196 301 F CB 1.267 40.270 39.000 0.005 0.000 1.163 301 F HN -0.077 nan 8.300 nan 0.000 0.547 302 T N 4.758 119.439 114.554 0.213 0.000 2.806 302 T HA 0.540 4.908 4.350 0.030 0.000 0.290 302 T C -0.169 174.600 174.700 0.115 0.000 0.966 302 T CA -0.501 61.677 62.100 0.130 0.000 1.060 302 T CB 0.357 69.285 68.868 0.100 0.000 0.927 302 T HN 0.274 nan 8.240 nan 0.000 0.485 303 L N 3.046 124.321 121.223 0.087 0.000 2.317 303 L HA 0.502 4.860 4.340 0.030 0.000 0.281 303 L C 0.124 177.031 176.870 0.062 0.000 1.024 303 L CA -1.329 53.540 54.840 0.050 0.000 0.810 303 L CB 1.602 43.681 42.059 0.034 0.000 1.240 303 L HN 0.322 nan 8.230 nan 0.000 0.427 304 V N 2.712 122.630 119.914 0.007 0.000 2.617 304 V HA -0.075 4.063 4.120 0.030 0.000 0.304 304 V C 1.182 177.347 176.094 0.119 0.000 1.040 304 V CA 1.230 63.523 62.300 -0.012 0.000 1.149 304 V CB 0.949 32.665 31.823 -0.178 0.000 0.914 304 V HN 1.178 nan 8.190 nan 0.000 0.487 305 S N 2.436 118.366 115.700 0.384 0.000 2.981 305 S HA -0.230 4.258 4.470 0.030 0.000 0.274 305 S C 1.338 175.986 174.600 0.080 0.000 1.297 305 S CA 1.226 59.538 58.200 0.188 0.000 1.266 305 S CB -1.975 61.263 63.200 0.063 0.000 1.542 305 S HN 2.853 nan 8.310 nan 0.000 0.674 306 G N -0.428 108.425 108.800 0.089 0.000 2.153 306 G HA2 0.312 4.290 3.960 0.030 0.000 0.252 306 G HA3 0.312 4.290 3.960 0.030 0.000 0.252 306 G C 1.010 175.924 174.900 0.024 0.000 0.994 306 G CA 0.628 45.756 45.100 0.048 0.000 0.698 306 G HN 2.648 nan 8.290 nan 0.000 0.521 307 G N -2.679 106.127 108.800 0.010 0.000 2.403 307 G HA2 0.649 4.627 3.960 0.030 0.000 0.223 307 G HA3 0.649 4.627 3.960 0.030 0.000 0.223 307 G C -0.537 174.341 174.900 -0.037 0.000 1.287 307 G CA 0.893 45.988 45.100 -0.008 0.000 0.982 307 G HN 1.919 nan 8.290 nan 0.000 0.471 308 T N -0.994 113.536 114.554 -0.041 0.000 2.932 308 T HA 0.563 4.931 4.350 0.030 0.000 0.318 308 T C -1.128 173.548 174.700 -0.039 0.000 1.265 308 T CA 0.122 62.185 62.100 -0.062 0.000 1.036 308 T CB 1.864 70.692 68.868 -0.067 0.000 1.209 308 T HN 0.310 nan 8.240 nan 0.000 0.484 309 D N 2.017 122.393 120.400 -0.040 0.000 2.398 309 D HA 0.190 4.848 4.640 0.030 0.000 0.210 309 D C 0.678 177.010 176.300 0.054 0.000 1.094 309 D CA 0.278 54.277 54.000 -0.001 0.000 0.839 309 D CB 0.501 41.297 40.800 -0.008 0.000 0.963 309 D HN 0.674 nan 8.370 nan 0.000 0.506 310 N N -0.771 117.963 118.700 0.056 0.000 3.567 310 N HA -0.023 4.735 4.740 0.030 0.000 0.347 310 N C 0.966 176.550 175.510 0.122 0.000 1.553 310 N CA -0.364 52.776 53.050 0.150 0.000 0.636 310 N CB -0.202 38.449 38.487 0.273 0.000 2.483 310 N HN -0.156 nan 8.380 nan 0.000 0.608 311 H N -0.918 118.169 119.070 0.030 0.000 2.551 311 H HA 0.310 4.884 4.556 0.030 0.000 0.266 311 H C 0.007 175.346 175.328 0.018 0.000 0.964 311 H CA -0.018 56.038 56.048 0.014 0.000 1.180 311 H CB -0.397 29.382 29.762 0.029 0.000 1.408 311 H HN 0.509 nan 8.280 nan 0.000 0.563 312 L N -0.141 120.780 121.223 -0.503 0.000 2.350 312 L HA 0.679 5.037 4.340 0.030 0.000 0.260 312 L C -1.112 175.622 176.870 -0.227 0.000 1.015 312 L CA -1.664 52.930 54.840 -0.410 0.000 0.821 312 L CB 2.212 43.915 42.059 -0.594 0.000 1.370 312 L HN 0.028 nan 8.230 nan 0.000 0.416 313 L N 0.134 121.261 121.223 -0.161 0.000 2.376 313 L HA 0.901 5.259 4.340 0.030 0.000 0.258 313 L C -1.549 175.255 176.870 -0.109 0.000 1.013 313 L CA -0.814 53.955 54.840 -0.118 0.000 0.822 313 L CB 1.977 43.986 42.059 -0.084 0.000 1.388 313 L HN 0.561 nan 8.230 nan 0.000 0.413 314 L N 1.959 123.125 121.223 -0.094 0.000 2.356 314 L HA 0.679 5.037 4.340 0.030 0.000 0.277 314 L C -0.592 176.233 176.870 -0.075 0.000 0.996 314 L CA -0.436 54.350 54.840 -0.090 0.000 0.822 314 L CB 2.175 44.177 42.059 -0.095 0.000 1.256 314 L HN 0.493 nan 8.230 nan 0.000 0.413 315 V N 1.944 121.808 119.914 -0.083 0.000 2.406 315 V HA 0.197 4.335 4.120 0.030 0.000 0.272 315 V C -0.163 175.913 176.094 -0.030 0.000 1.043 315 V CA -0.537 61.725 62.300 -0.063 0.000 0.915 315 V CB 1.350 33.082 31.823 -0.151 0.000 0.988 315 V HN 0.650 nan 8.190 nan 0.000 0.466 316 D N 4.686 125.092 120.400 0.009 0.000 2.365 316 D HA 0.207 4.865 4.640 0.030 0.000 0.237 316 D C 0.631 176.972 176.300 0.068 0.000 1.190 316 D CA -0.053 53.958 54.000 0.018 0.000 0.867 316 D CB 1.105 41.916 40.800 0.018 0.000 1.050 316 D HN 0.459 nan 8.370 nan 0.000 0.491 317 L N 3.612 124.870 121.223 0.059 0.000 2.591 317 L HA 0.167 4.525 4.340 0.030 0.000 0.228 317 L C 2.321 179.238 176.870 0.078 0.000 1.133 317 L CA -0.112 54.785 54.840 0.095 0.000 0.880 317 L CB -0.006 42.097 42.059 0.073 0.000 1.033 317 L HN 0.276 nan 8.230 nan 0.000 0.450 318 R N 0.636 121.171 120.500 0.058 0.000 2.103 318 R HA -0.172 4.186 4.340 0.030 0.000 0.242 318 R C -0.356 175.971 176.300 0.044 0.000 1.142 318 R CA 1.518 57.646 56.100 0.047 0.000 0.960 318 R CB -1.515 28.810 30.300 0.042 0.000 0.858 318 R HN 0.313 nan 8.270 nan 0.000 0.439 319 P HA -0.142 nan 4.420 nan 0.000 0.219 319 P C 0.563 177.875 177.300 0.020 0.000 1.146 319 P CA 1.281 64.398 63.100 0.029 0.000 0.808 319 P CB 0.129 31.845 31.700 0.027 0.000 0.779 320 Q N -1.223 118.602 119.800 0.041 0.000 2.360 320 Q HA 0.112 4.469 4.340 0.030 0.000 0.202 320 Q C 0.235 176.258 176.000 0.039 0.000 0.915 320 Q CA 0.114 55.939 55.803 0.037 0.000 0.943 320 Q CB -0.399 28.388 28.738 0.082 0.000 1.064 320 Q HN 0.125 nan 8.270 nan 0.000 0.511 321 Q N -0.307 119.516 119.800 0.037 0.000 2.453 321 Q HA -0.218 4.140 4.340 0.030 0.000 0.294 321 Q C -0.930 175.092 176.000 0.037 0.000 1.295 321 Q CA 0.750 56.573 55.803 0.032 0.000 0.853 321 Q CB -1.965 26.787 28.738 0.023 0.000 1.193 321 Q HN 0.401 nan 8.270 nan 0.000 0.461 322 L N -0.011 121.241 121.223 0.048 0.000 2.342 322 L HA 0.510 4.868 4.340 0.030 0.000 0.271 322 L C 0.975 177.868 176.870 0.040 0.000 1.008 322 L CA -0.681 54.187 54.840 0.047 0.000 0.818 322 L CB 1.870 43.966 42.059 0.062 0.000 1.296 322 L HN 0.096 nan 8.230 nan 0.000 0.427 323 T N -1.782 112.791 114.554 0.033 0.000 2.899 323 T HA 0.255 4.623 4.350 0.030 0.000 0.284 323 T C 1.250 175.962 174.700 0.020 0.000 1.004 323 T CA -0.086 62.029 62.100 0.026 0.000 1.043 323 T CB 1.617 70.501 68.868 0.027 0.000 1.013 323 T HN 0.705 nan 8.240 nan 0.000 0.518 324 G N 0.336 109.142 108.800 0.010 0.000 2.442 324 G HA2 -0.221 3.757 3.960 0.030 0.000 0.219 324 G HA3 -0.221 3.757 3.960 0.030 0.000 0.219 324 G C 1.375 176.277 174.900 0.005 0.000 1.141 324 G CA 0.944 46.043 45.100 -0.001 0.000 0.763 324 G HN 0.853 nan 8.290 nan 0.000 0.554 325 K N -0.237 120.172 120.400 0.015 0.000 2.032 325 K HA -0.110 4.228 4.320 0.030 0.000 0.209 325 K C 2.594 179.207 176.600 0.020 0.000 1.048 325 K CA 1.784 58.084 56.287 0.022 0.000 0.927 325 K CB -0.339 32.181 32.500 0.035 0.000 0.712 325 K HN 0.270 nan 8.250 nan 0.000 0.441 326 T N 0.729 115.297 114.554 0.022 0.000 2.708 326 T HA -0.132 4.236 4.350 0.030 0.000 0.266 326 T C 1.844 176.557 174.700 0.021 0.000 1.037 326 T CA 1.367 63.481 62.100 0.023 0.000 1.146 326 T CB -0.340 68.544 68.868 0.027 0.000 0.865 326 T HN 0.434 nan 8.240 nan 0.000 0.435 327 A N 1.396 124.227 122.820 0.018 0.000 1.883 327 A HA -0.183 4.154 4.320 0.030 0.000 0.217 327 A C 2.213 179.798 177.584 0.002 0.000 1.186 327 A CA 2.107 54.151 52.037 0.011 0.000 0.624 327 A CB -0.772 18.227 19.000 -0.001 0.000 0.822 327 A HN 0.637 nan 8.150 nan 0.000 0.444 328 E N -0.156 120.044 120.200 -0.000 0.000 2.070 328 E HA -0.292 4.076 4.350 0.030 0.000 0.197 328 E C 2.113 178.717 176.600 0.007 0.000 1.004 328 E CA 1.795 58.194 56.400 -0.000 0.000 0.805 328 E CB -0.172 29.529 29.700 0.002 0.000 0.744 328 E HN 0.633 nan 8.360 nan 0.000 0.451 329 K N 0.162 120.570 120.400 0.012 0.000 2.002 329 K HA -0.140 4.198 4.320 0.030 0.000 0.209 329 K C 2.173 178.782 176.600 0.015 0.000 1.048 329 K CA 1.466 57.762 56.287 0.015 0.000 0.930 329 K CB -0.254 32.257 32.500 0.017 0.000 0.714 329 K HN 0.149 nan 8.250 nan 0.000 0.438 330 V N 1.363 121.288 119.914 0.017 0.000 2.453 330 V HA -0.163 3.975 4.120 0.030 0.000 0.247 330 V C 2.084 178.189 176.094 0.018 0.000 1.048 330 V CA 1.362 63.673 62.300 0.020 0.000 1.049 330 V CB -0.176 31.662 31.823 0.025 0.000 0.672 330 V HN 0.345 nan 8.190 nan 0.000 0.457 331 L N 0.183 121.414 121.223 0.014 0.000 2.083 331 L HA -0.188 4.170 4.340 0.030 0.000 0.209 331 L C 2.356 179.234 176.870 0.013 0.000 1.083 331 L CA 2.217 57.064 54.840 0.011 0.000 0.752 331 L CB -0.702 41.356 42.059 -0.002 0.000 0.899 331 L HN 0.466 nan 8.230 nan 0.000 0.433 332 D N 0.207 120.615 120.400 0.012 0.000 2.149 332 D HA -0.235 4.423 4.640 0.030 0.000 0.198 332 D C 1.964 178.273 176.300 0.016 0.000 0.990 332 D CA 1.242 55.251 54.000 0.014 0.000 0.839 332 D CB 0.112 40.921 40.800 0.014 0.000 0.948 332 D HN 0.327 nan 8.370 nan 0.000 0.460 333 E N -0.600 119.610 120.200 0.017 0.000 2.265 333 E HA -0.112 4.255 4.350 0.030 0.000 0.196 333 E C 1.937 178.548 176.600 0.019 0.000 0.996 333 E CA 1.102 57.513 56.400 0.017 0.000 0.832 333 E CB 0.213 29.923 29.700 0.017 0.000 0.756 333 E HN 0.465 nan 8.360 nan 0.000 0.491 334 V N -4.055 115.871 119.914 0.020 0.000 3.578 334 V HA 0.471 4.609 4.120 0.030 0.000 0.290 334 V C 1.097 177.205 176.094 0.024 0.000 1.376 334 V CA 0.394 62.708 62.300 0.022 0.000 1.083 334 V CB 0.422 32.260 31.823 0.025 0.000 0.911 334 V HN 0.211 nan 8.190 nan 0.000 0.433 335 G N 0.987 109.800 108.800 0.022 0.000 2.134 335 G HA2 -0.180 3.798 3.960 0.030 0.000 0.209 335 G HA3 -0.180 3.798 3.960 0.030 0.000 0.209 335 G C -0.205 174.711 174.900 0.026 0.000 0.993 335 G CA 0.137 45.251 45.100 0.024 0.000 0.669 335 G HN 0.588 nan 8.290 nan 0.000 0.519 336 I N 1.999 122.583 120.570 0.023 0.000 2.339 336 I HA 0.369 4.556 4.170 0.030 0.000 0.290 336 I C 0.109 176.233 176.117 0.013 0.000 0.994 336 I CA -0.536 60.777 61.300 0.021 0.000 1.191 336 I CB 1.760 39.772 38.000 0.019 0.000 1.343 336 I HN 0.019 nan 8.210 nan 0.000 0.458 337 T N 6.565 121.126 114.554 0.012 0.000 2.753 337 T HA 0.494 4.861 4.350 0.030 0.000 0.297 337 T C -0.007 174.693 174.700 -0.001 0.000 0.981 337 T CA -0.540 61.566 62.100 0.009 0.000 0.956 337 T CB 0.886 69.763 68.868 0.016 0.000 0.936 337 T HN 0.443 nan 8.240 nan 0.000 0.463 338 V N 1.174 121.084 119.914 -0.006 0.000 3.158 338 V HA 0.794 4.932 4.120 0.030 0.000 0.311 338 V C -1.012 175.077 176.094 -0.010 0.000 1.181 338 V CA -1.386 60.905 62.300 -0.015 0.000 1.054 338 V CB 2.426 34.229 31.823 -0.033 0.000 1.085 338 V HN 0.871 nan 8.190 nan 0.000 0.446 339 N N 0.097 118.789 118.700 -0.013 0.000 2.240 339 N HA 0.382 5.140 4.740 0.030 0.000 0.302 339 N C -0.861 174.635 175.510 -0.024 0.000 1.106 339 N CA -0.848 52.195 53.050 -0.012 0.000 0.778 339 N CB 2.672 41.157 38.487 -0.003 0.000 1.431 339 N HN 0.974 nan 8.380 nan 0.000 0.479 340 K N 0.327 120.714 120.400 -0.022 0.000 2.469 340 K HA 0.453 4.790 4.320 0.030 0.000 0.274 340 K C -0.688 175.885 176.600 -0.046 0.000 0.983 340 K CA -0.411 55.859 56.287 -0.029 0.000 0.974 340 K CB 0.470 32.960 32.500 -0.017 0.000 0.913 340 K HN 0.648 nan 8.250 nan 0.000 0.493 341 A N 1.748 124.536 122.820 -0.054 0.000 2.517 341 A HA 0.352 4.690 4.320 0.030 0.000 0.297 341 A C -0.543 176.999 177.584 -0.071 0.000 1.050 341 A CA -0.897 51.100 52.037 -0.068 0.000 0.694 341 A CB 1.305 20.265 19.000 -0.066 0.000 1.277 341 A HN 0.818 nan 8.150 nan 0.000 0.400 342 T N 0.515 115.019 114.554 -0.083 0.000 2.916 342 T HA 0.492 4.859 4.350 0.030 0.000 0.303 342 T C 0.387 175.040 174.700 -0.078 0.000 1.025 342 T CA 0.105 62.160 62.100 -0.076 0.000 1.142 342 T CB -0.303 68.515 68.868 -0.084 0.000 0.947 342 T HN 1.198 nan 8.240 nan 0.000 0.544 343 I N -0.129 120.393 120.570 -0.081 0.000 2.577 343 I HA 0.611 4.799 4.170 0.030 0.000 0.305 343 I C -2.826 173.202 176.117 -0.148 0.000 0.986 343 I CA -3.613 57.611 61.300 -0.126 0.000 1.189 343 I CB 0.927 38.852 38.000 -0.125 0.000 1.355 343 I HN 0.299 nan 8.210 nan 0.000 0.476 344 P HA -0.008 nan 4.420 nan 0.000 0.262 344 P C -1.213 176.027 177.300 -0.100 0.000 1.182 344 P CA 0.730 63.581 63.100 -0.415 0.000 0.761 344 P CB -0.220 31.239 31.700 -0.401 0.000 0.795 345 Y N -0.534 119.732 120.300 -0.057 0.000 3.929 345 Y HA -0.257 4.311 4.550 0.030 0.000 0.225 345 Y C 0.820 176.730 175.900 0.017 0.000 1.200 345 Y CA 0.298 58.418 58.100 0.034 0.000 1.791 345 Y CB -2.444 36.036 38.460 0.033 0.000 1.561 345 Y HN 0.389 nan 8.280 nan 0.000 0.657 346 D N 2.136 122.571 120.400 0.057 0.000 2.450 346 D HA 0.026 4.684 4.640 0.030 0.000 0.247 346 D C -0.744 175.588 176.300 0.053 0.000 1.162 346 D CA -0.854 53.168 54.000 0.037 0.000 0.879 346 D CB 1.116 41.912 40.800 -0.006 0.000 1.163 346 D HN 0.180 nan 8.370 nan 0.000 0.472 347 P HA 0.010 nan 4.420 nan 0.000 0.231 347 P C 0.053 177.377 177.300 0.040 0.000 1.168 347 P CA 0.431 63.562 63.100 0.052 0.000 0.779 347 P CB 0.620 32.349 31.700 0.049 0.000 0.844 348 E N 0.684 120.903 120.200 0.033 0.000 2.314 348 E HA 0.215 4.583 4.350 0.030 0.000 0.262 348 E C 0.539 177.158 176.600 0.032 0.000 1.093 348 E CA -0.299 56.121 56.400 0.033 0.000 0.908 348 E CB 0.894 30.611 29.700 0.029 0.000 1.091 348 E HN 0.097 nan 8.360 nan 0.000 0.425 349 S N 0.928 116.660 115.700 0.054 0.000 2.584 349 S HA 0.102 4.590 4.470 0.030 0.000 0.270 349 S C -1.601 173.008 174.600 0.015 0.000 1.346 349 S CA -0.969 57.275 58.200 0.073 0.000 1.018 349 S CB 0.732 64.034 63.200 0.170 0.000 0.899 349 S HN 0.265 nan 8.310 nan 0.000 0.542 350 P HA -0.043 nan 4.420 nan 0.000 0.228 350 P C 0.550 177.624 177.300 -0.377 0.000 1.151 350 P CA 1.086 64.013 63.100 -0.289 0.000 0.770 350 P CB -0.216 31.197 31.700 -0.478 0.000 0.786 351 F N -1.623 118.315 119.950 -0.020 0.000 2.776 351 F HA 0.053 4.597 4.527 0.029 0.000 0.300 351 F C 2.102 177.896 175.800 -0.011 0.000 1.116 351 F CA 0.237 58.227 58.000 -0.017 0.000 1.375 351 F CB -0.064 38.926 39.000 -0.015 0.000 1.109 351 F HN -0.268 nan 8.300 nan 0.000 0.585 352 V N -1.895 118.093 119.914 0.124 0.000 2.950 352 V HA 0.143 4.281 4.120 0.030 0.000 0.231 352 V C 0.633 176.745 176.094 0.029 0.000 1.205 352 V CA 0.872 63.217 62.300 0.074 0.000 1.239 352 V CB 0.005 31.871 31.823 0.072 0.000 1.050 352 V HN 0.380 nan 8.190 nan 0.000 0.498 353 T N -0.712 113.849 114.554 0.013 0.000 0.541 353 T HA -0.230 4.138 4.350 0.030 0.000 0.774 353 T C 0.184 174.884 174.700 0.001 0.000 0.992 353 T CA 0.419 62.513 62.100 -0.010 0.000 4.077 353 T CB -1.430 67.418 68.868 -0.034 0.000 2.303 353 T HN 0.349 nan 8.240 nan 0.000 0.398 354 S N 1.086 116.782 115.700 -0.006 0.000 2.593 354 S HA 0.578 5.066 4.470 0.030 0.000 0.236 354 S C 0.771 175.367 174.600 -0.006 0.000 0.991 354 S CA -0.033 58.168 58.200 0.003 0.000 0.963 354 S CB 0.599 63.804 63.200 0.010 0.000 0.865 354 S HN 1.221 nan 8.310 nan 0.000 0.488 355 G N 1.537 110.324 108.800 -0.022 0.000 2.694 355 G HA2 0.735 4.713 3.960 0.030 0.000 0.290 355 G HA3 0.735 4.713 3.960 0.030 0.000 0.290 355 G C -1.229 173.644 174.900 -0.044 0.000 1.386 355 G CA -0.902 44.176 45.100 -0.037 0.000 0.872 355 G HN 0.310 nan 8.290 nan 0.000 0.475 356 I N -1.967 118.567 120.570 -0.061 0.000 2.608 356 I HA 0.758 4.946 4.170 0.030 0.000 0.295 356 I C -0.445 175.626 176.117 -0.076 0.000 1.049 356 I CA -1.223 60.038 61.300 -0.066 0.000 1.063 356 I CB 2.533 40.487 38.000 -0.076 0.000 1.248 356 I HN 0.454 nan 8.210 nan 0.000 0.424 357 R N 5.565 126.027 120.500 -0.064 0.000 2.407 357 R HA 0.787 5.144 4.340 0.030 0.000 0.303 357 R C -1.562 174.703 176.300 -0.058 0.000 0.981 357 R CA -0.581 55.479 56.100 -0.067 0.000 0.905 357 R CB 1.407 31.673 30.300 -0.058 0.000 1.099 357 R HN 0.823 nan 8.270 nan 0.000 0.459 358 I N 2.519 123.048 120.570 -0.070 0.000 2.569 358 I HA 0.427 4.615 4.170 0.030 0.000 0.290 358 I C -0.160 175.922 176.117 -0.059 0.000 1.088 358 I CA -0.752 60.514 61.300 -0.056 0.000 1.047 358 I CB 2.484 40.442 38.000 -0.071 0.000 1.237 358 I HN 0.783 nan 8.210 nan 0.000 0.421 359 G N 1.458 110.247 108.800 -0.019 0.000 2.574 359 G HA2 0.512 4.490 3.960 0.030 0.000 0.299 359 G HA3 0.512 4.490 3.960 0.030 0.000 0.299 359 G C 0.149 175.071 174.900 0.037 0.000 1.298 359 G CA -0.269 44.835 45.100 0.007 0.000 0.952 359 G HN 0.583 nan 8.290 nan 0.000 0.477 360 T N -2.146 112.444 114.554 0.061 0.000 3.054 360 T HA 0.361 4.729 4.350 0.030 0.000 0.255 360 T C 2.163 176.900 174.700 0.063 0.000 1.035 360 T CA 1.195 63.326 62.100 0.052 0.000 0.941 360 T CB 0.630 69.523 68.868 0.043 0.000 1.026 360 T HN 0.723 nan 8.240 nan 0.000 0.533 361 A N 1.947 124.822 122.820 0.092 0.000 1.908 361 A HA 0.221 4.558 4.320 0.030 0.000 0.218 361 A C 2.706 180.380 177.584 0.149 0.000 1.181 361 A CA 1.899 54.006 52.037 0.117 0.000 0.627 361 A CB -1.366 17.703 19.000 0.116 0.000 0.818 361 A HN 0.733 nan 8.150 nan 0.000 0.445 362 A N -0.162 122.675 122.820 0.028 0.000 1.855 362 A HA 0.016 4.354 4.320 0.030 0.000 0.215 362 A C 2.342 179.990 177.584 0.108 0.000 1.191 362 A CA 2.303 54.317 52.037 -0.039 0.000 0.613 362 A CB -1.332 17.513 19.000 -0.258 0.000 0.829 362 A HN 1.151 nan 8.150 nan 0.000 0.442 363 V N -2.353 117.542 119.914 -0.032 0.000 2.490 363 V HA -0.175 3.963 4.120 0.030 0.000 0.250 363 V C 2.153 178.206 176.094 -0.068 0.000 1.061 363 V CA 2.650 64.778 62.300 -0.286 0.000 1.064 363 V CB -1.907 29.666 31.823 -0.416 0.000 0.670 363 V HN 0.429 nan 8.190 nan 0.000 0.461 364 T N 0.534 115.158 114.554 0.116 0.000 2.746 364 T HA -0.153 4.215 4.350 0.030 0.000 0.267 364 T C 1.953 176.850 174.700 0.329 0.000 1.039 364 T CA 2.213 64.451 62.100 0.230 0.000 1.142 364 T CB -0.644 68.320 68.868 0.159 0.000 0.866 364 T HN 0.642 nan 8.240 nan 0.000 0.444 365 T N 1.928 116.693 114.554 0.352 0.000 2.759 365 T HA -0.078 4.290 4.350 0.030 0.000 0.269 365 T C 1.997 176.778 174.700 0.135 0.000 1.042 365 T CA 0.831 63.035 62.100 0.174 0.000 1.140 365 T CB -0.131 68.829 68.868 0.153 0.000 0.864 365 T HN 0.198 nan 8.240 nan 0.000 0.455 366 R N 0.350 120.925 120.500 0.125 0.000 2.316 366 R HA 0.086 4.444 4.340 0.030 0.000 0.202 366 R C 1.838 178.247 176.300 0.182 0.000 1.029 366 R CA 0.758 56.892 56.100 0.056 0.000 1.018 366 R CB -0.374 29.852 30.300 -0.124 0.000 0.888 366 R HN 0.589 nan 8.270 nan 0.000 0.471 367 G N 0.216 109.154 108.800 0.230 0.000 2.163 367 G HA2 -0.243 3.735 3.960 0.030 0.000 0.213 367 G HA3 -0.243 3.735 3.960 0.030 0.000 0.213 367 G C 0.187 175.291 174.900 0.341 0.000 0.991 367 G CA -0.493 44.756 45.100 0.248 0.000 0.653 367 G HN 0.286 nan 8.290 nan 0.000 0.518 368 F N 1.093 121.084 119.950 0.069 0.000 2.563 368 F HA 0.421 4.967 4.527 0.032 0.000 0.363 368 F C 1.524 177.352 175.800 0.048 0.000 1.123 368 F CA 0.421 58.453 58.000 0.053 0.000 1.307 368 F CB 0.939 39.972 39.000 0.055 0.000 1.115 368 F HN 0.230 nan 8.300 nan 0.000 0.592 369 G N 2.262 111.146 108.800 0.140 0.000 3.217 369 G HA2 0.402 4.379 3.960 0.030 0.000 0.213 369 G HA3 0.402 4.379 3.960 0.030 0.000 0.213 369 G C 0.542 175.476 174.900 0.056 0.000 1.294 369 G CA -0.798 44.353 45.100 0.085 0.000 0.987 369 G HN 0.562 nan 8.290 nan 0.000 0.584 370 L N -0.063 121.180 121.223 0.032 0.000 2.046 370 L HA -0.059 4.299 4.340 0.030 0.000 0.208 370 L C 2.820 179.695 176.870 0.010 0.000 1.077 370 L CA 1.119 55.973 54.840 0.024 0.000 0.747 370 L CB -0.335 41.734 42.059 0.017 0.000 0.896 370 L HN 0.383 nan 8.230 nan 0.000 0.432 371 E N 0.449 120.643 120.200 -0.010 0.000 2.118 371 E HA -0.226 4.142 4.350 0.030 0.000 0.195 371 E C 2.092 178.663 176.600 -0.049 0.000 0.992 371 E CA 1.283 57.666 56.400 -0.029 0.000 0.804 371 E CB -0.136 29.538 29.700 -0.043 0.000 0.741 371 E HN 0.495 nan 8.360 nan 0.000 0.458 372 E N -0.078 120.074 120.200 -0.079 0.000 2.152 372 E HA -0.075 4.293 4.350 0.030 0.000 0.192 372 E C 1.955 178.561 176.600 0.011 0.000 0.983 372 E CA 0.641 56.963 56.400 -0.129 0.000 0.818 372 E CB -0.110 29.379 29.700 -0.352 0.000 0.758 372 E HN 0.130 nan 8.360 nan 0.000 0.467 373 M N 0.789 120.421 119.600 0.053 0.000 2.086 373 M HA -0.140 4.357 4.480 0.030 0.000 0.261 373 M C 1.352 177.680 176.300 0.047 0.000 1.067 373 M CA 1.408 56.750 55.300 0.071 0.000 1.116 373 M CB -0.933 31.705 32.600 0.062 0.000 1.348 373 M HN 0.041 nan 8.290 nan 0.000 0.407 374 D N 0.197 120.614 120.400 0.028 0.000 2.104 374 D HA -0.196 4.462 4.640 0.030 0.000 0.194 374 D C 1.998 178.314 176.300 0.027 0.000 0.994 374 D CA 1.495 55.511 54.000 0.026 0.000 0.830 374 D CB -0.245 40.564 40.800 0.014 0.000 0.959 374 D HN 0.390 nan 8.370 nan 0.000 0.452 375 E N 0.554 120.761 120.200 0.012 0.000 2.072 375 E HA -0.086 4.282 4.350 0.030 0.000 0.191 375 E C 2.158 178.779 176.600 0.035 0.000 0.985 375 E CA 0.648 57.054 56.400 0.011 0.000 0.801 375 E CB -0.371 29.316 29.700 -0.022 0.000 0.750 375 E HN 0.288 nan 8.360 nan 0.000 0.452 376 I N 0.528 121.130 120.570 0.052 0.000 2.163 376 I HA -0.308 3.879 4.170 0.030 0.000 0.243 376 I C 2.399 178.547 176.117 0.052 0.000 1.085 376 I CA 1.194 62.536 61.300 0.070 0.000 1.347 376 I CB -0.468 37.595 38.000 0.105 0.000 1.044 376 I HN 0.224 nan 8.210 nan 0.000 0.408 377 A N 0.703 123.555 122.820 0.053 0.000 1.902 377 A HA -0.188 4.150 4.320 0.030 0.000 0.217 377 A C 2.547 180.195 177.584 0.106 0.000 1.181 377 A CA 1.951 54.029 52.037 0.068 0.000 0.623 377 A CB -0.876 18.170 19.000 0.077 0.000 0.818 377 A HN 0.446 nan 8.150 nan 0.000 0.443 378 A N -0.103 122.766 122.820 0.081 0.000 1.902 378 A HA -0.087 4.251 4.320 0.030 0.000 0.217 378 A C 2.120 179.752 177.584 0.081 0.000 1.181 378 A CA 1.563 53.647 52.037 0.079 0.000 0.623 378 A CB -0.619 18.410 19.000 0.049 0.000 0.818 378 A HN 0.509 nan 8.150 nan 0.000 0.443 379 I N -0.337 120.272 120.570 0.065 0.000 2.179 379 I HA -0.255 3.932 4.170 0.030 0.000 0.242 379 I C 2.297 178.457 176.117 0.072 0.000 1.088 379 I CA 1.289 62.625 61.300 0.059 0.000 1.357 379 I CB -0.351 37.677 38.000 0.048 0.000 1.051 379 I HN 0.298 nan 8.210 nan 0.000 0.409 380 I N 0.780 121.390 120.570 0.067 0.000 2.163 380 I HA -0.251 3.937 4.170 0.030 0.000 0.243 380 I C 2.713 178.946 176.117 0.194 0.000 1.085 380 I CA 1.718 63.048 61.300 0.051 0.000 1.347 380 I CB -1.016 36.937 38.000 -0.079 0.000 1.044 380 I HN 0.296 nan 8.210 nan 0.000 0.408 381 G N 1.210 110.198 108.800 0.314 0.000 2.491 381 G HA2 -0.306 3.672 3.960 0.030 0.000 0.218 381 G HA3 -0.306 3.672 3.960 0.030 0.000 0.218 381 G C 1.650 176.656 174.900 0.176 0.000 1.180 381 G CA 0.972 46.286 45.100 0.357 0.000 0.774 381 G HN 0.293 nan 8.290 nan 0.000 0.562 382 L N 0.697 121.989 121.223 0.115 0.000 2.043 382 L HA -0.081 4.277 4.340 0.030 0.000 0.212 382 L C 2.894 179.809 176.870 0.074 0.000 1.075 382 L CA 1.692 56.576 54.840 0.072 0.000 0.752 382 L CB -0.558 41.534 42.059 0.055 0.000 0.891 382 L HN 0.104 nan 8.230 nan 0.000 0.432 383 V N -0.470 119.496 119.914 0.086 0.000 2.283 383 V HA -0.259 3.879 4.120 0.030 0.000 0.243 383 V C 2.460 178.607 176.094 0.088 0.000 1.039 383 V CA 1.972 64.315 62.300 0.072 0.000 1.016 383 V CB -0.504 31.353 31.823 0.057 0.000 0.650 383 V HN 0.435 nan 8.190 nan 0.000 0.449 384 L N -0.579 120.729 121.223 0.141 0.000 2.291 384 L HA -0.078 4.280 4.340 0.030 0.000 0.214 384 L C 2.217 179.165 176.870 0.130 0.000 1.120 384 L CA 1.213 56.152 54.840 0.166 0.000 0.799 384 L CB -0.473 41.758 42.059 0.287 0.000 0.925 384 L HN 0.306 nan 8.230 nan 0.000 0.446 385 K N 0.168 120.628 120.400 0.100 0.000 2.426 385 K HA 0.048 4.386 4.320 0.030 0.000 0.193 385 K C -0.001 176.617 176.600 0.030 0.000 1.028 385 K CA 0.331 56.640 56.287 0.036 0.000 1.047 385 K CB 0.191 32.690 32.500 -0.001 0.000 0.821 385 K HN 0.283 nan 8.250 nan 0.000 0.513 386 N N -0.342 118.382 118.700 0.041 0.000 2.628 386 N HA 0.040 4.798 4.740 0.030 0.000 0.299 386 N C 0.189 175.719 175.510 0.032 0.000 1.834 386 N CA -0.072 52.996 53.050 0.030 0.000 0.871 386 N CB 1.363 39.866 38.487 0.027 0.000 1.377 386 N HN -0.202 nan 8.380 nan 0.000 0.493 387 V N -0.475 119.460 119.914 0.035 0.000 2.720 387 V HA -0.102 4.036 4.120 0.030 0.000 0.256 387 V C 2.015 178.124 176.094 0.025 0.000 1.082 387 V CA 2.154 64.474 62.300 0.033 0.000 1.101 387 V CB -0.374 31.471 31.823 0.036 0.000 0.693 387 V HN 0.593 nan 8.190 nan 0.000 0.479 388 G N -1.179 107.634 108.800 0.022 0.000 3.189 388 G HA2 0.077 4.055 3.960 0.030 0.000 0.225 388 G HA3 0.077 4.055 3.960 0.030 0.000 0.225 388 G C 0.570 175.480 174.900 0.016 0.000 1.159 388 G CA 0.592 45.702 45.100 0.017 0.000 0.763 388 G HN 0.426 nan 8.290 nan 0.000 0.549 389 S N 0.409 116.120 115.700 0.017 0.000 2.461 389 S HA 0.319 4.807 4.470 0.030 0.000 0.322 389 S C 1.066 175.676 174.600 0.016 0.000 1.063 389 S CA -0.565 57.644 58.200 0.015 0.000 1.120 389 S CB 0.866 64.075 63.200 0.015 0.000 0.968 389 S HN 0.154 nan 8.310 nan 0.000 0.467 390 E N 3.512 123.720 120.200 0.014 0.000 2.153 390 E HA -0.211 4.157 4.350 0.030 0.000 0.194 390 E C 2.147 178.755 176.600 0.014 0.000 0.988 390 E CA 1.306 57.715 56.400 0.014 0.000 0.811 390 E CB -0.143 29.564 29.700 0.012 0.000 0.746 390 E HN 0.983 nan 8.360 nan 0.000 0.466 391 Q N 0.516 120.324 119.800 0.013 0.000 2.061 391 Q HA -0.124 4.234 4.340 0.030 0.000 0.204 391 Q C 2.139 178.148 176.000 0.015 0.000 0.984 391 Q CA 1.849 57.660 55.803 0.013 0.000 0.846 391 Q CB -0.430 28.314 28.738 0.011 0.000 0.902 391 Q HN 0.134 nan 8.270 nan 0.000 0.421 392 A N 1.697 124.527 122.820 0.017 0.000 1.902 392 A HA -0.086 4.252 4.320 0.030 0.000 0.217 392 A C 2.276 179.873 177.584 0.023 0.000 1.181 392 A CA 1.378 53.427 52.037 0.020 0.000 0.623 392 A CB -0.693 18.320 19.000 0.023 0.000 0.818 392 A HN 0.403 nan 8.150 nan 0.000 0.443 393 L N -0.961 120.275 121.223 0.022 0.000 2.093 393 L HA -0.170 4.187 4.340 0.030 0.000 0.208 393 L C 2.644 179.527 176.870 0.021 0.000 1.085 393 L CA 1.661 56.514 54.840 0.023 0.000 0.755 393 L CB -0.522 41.550 42.059 0.022 0.000 0.904 393 L HN 0.451 nan 8.230 nan 0.000 0.435 394 E N 0.850 121.061 120.200 0.018 0.000 2.077 394 E HA -0.271 4.096 4.350 0.030 0.000 0.193 394 E C 2.006 178.616 176.600 0.017 0.000 0.989 394 E CA 1.548 57.958 56.400 0.016 0.000 0.800 394 E CB -0.034 29.674 29.700 0.014 0.000 0.746 394 E HN 0.420 nan 8.360 nan 0.000 0.452 395 E N -0.365 119.845 120.200 0.017 0.000 2.058 395 E HA -0.238 4.129 4.350 0.030 0.000 0.194 395 E C 1.951 178.563 176.600 0.020 0.000 0.997 395 E CA 1.225 57.635 56.400 0.017 0.000 0.801 395 E CB -0.291 29.419 29.700 0.017 0.000 0.746 395 E HN 0.320 nan 8.360 nan 0.000 0.450 396 A N 1.458 124.292 122.820 0.024 0.000 1.883 396 A HA -0.237 4.100 4.320 0.030 0.000 0.217 396 A C 2.231 179.831 177.584 0.026 0.000 1.186 396 A CA 1.767 53.821 52.037 0.028 0.000 0.624 396 A CB -0.680 18.339 19.000 0.032 0.000 0.822 396 A HN 0.264 nan 8.150 nan 0.000 0.444 397 R N -0.560 119.954 120.500 0.024 0.000 2.096 397 R HA -0.220 4.138 4.340 0.030 0.000 0.240 397 R C 2.456 178.769 176.300 0.022 0.000 1.139 397 R CA 2.137 58.251 56.100 0.023 0.000 0.952 397 R CB -0.301 30.011 30.300 0.020 0.000 0.854 397 R HN 0.731 nan 8.270 nan 0.000 0.436 398 Q N -0.687 119.124 119.800 0.019 0.000 2.119 398 Q HA -0.136 4.222 4.340 0.030 0.000 0.201 398 Q C 2.195 178.205 176.000 0.016 0.000 0.972 398 Q CA 1.382 57.195 55.803 0.016 0.000 0.847 398 Q CB 0.023 28.770 28.738 0.014 0.000 0.903 398 Q HN 0.326 nan 8.270 nan 0.000 0.433 399 R N -0.175 120.335 120.500 0.017 0.000 2.092 399 R HA -0.073 4.284 4.340 0.030 0.000 0.231 399 R C 2.294 178.607 176.300 0.021 0.000 1.119 399 R CA 0.949 57.057 56.100 0.015 0.000 0.970 399 R CB -0.183 30.127 30.300 0.017 0.000 0.864 399 R HN 0.068 nan 8.270 nan 0.000 0.440 400 V N 1.015 120.948 119.914 0.031 0.000 2.295 400 V HA -0.246 3.892 4.120 0.030 0.000 0.246 400 V C 2.430 178.548 176.094 0.040 0.000 1.049 400 V CA 2.008 64.335 62.300 0.045 0.000 1.024 400 V CB -0.710 31.139 31.823 0.044 0.000 0.648 400 V HN 0.407 nan 8.190 nan 0.000 0.447 401 A N 0.061 122.898 122.820 0.027 0.000 1.908 401 A HA -0.182 4.156 4.320 0.030 0.000 0.218 401 A C 2.416 180.011 177.584 0.019 0.000 1.181 401 A CA 2.235 54.285 52.037 0.023 0.000 0.627 401 A CB -0.814 18.200 19.000 0.023 0.000 0.818 401 A HN 0.600 nan 8.150 nan 0.000 0.445 402 A N -0.586 122.240 122.820 0.012 0.000 1.972 402 A HA -0.021 4.317 4.320 0.030 0.000 0.219 402 A C 2.155 179.728 177.584 -0.019 0.000 1.169 402 A CA 1.487 53.523 52.037 -0.002 0.000 0.635 402 A CB -0.493 18.501 19.000 -0.009 0.000 0.810 402 A HN 0.485 nan 8.150 nan 0.000 0.446 403 L N -0.442 120.773 121.223 -0.014 0.000 2.109 403 L HA -0.096 4.262 4.340 0.030 0.000 0.207 403 L C 2.720 179.621 176.870 0.052 0.000 1.086 403 L CA 1.681 56.490 54.840 -0.052 0.000 0.760 403 L CB -0.387 41.668 42.059 -0.006 0.000 0.910 403 L HN 0.626 nan 8.230 nan 0.000 0.437 404 T N -4.287 110.312 114.554 0.074 0.000 3.081 404 T HA 0.031 4.399 4.350 0.030 0.000 0.250 404 T C 0.539 175.210 174.700 -0.050 0.000 1.100 404 T CA 0.037 62.136 62.100 -0.002 0.000 1.038 404 T CB 0.005 68.802 68.868 -0.118 0.000 0.962 404 T HN 0.487 nan 8.240 nan 0.000 0.516 405 D N 0.000 120.415 120.400 0.025 0.000 6.856 405 D HA 0.000 4.658 4.640 0.030 0.000 0.175 405 D CA 0.000 54.040 54.000 0.067 0.000 0.868 405 D CB 0.000 40.861 40.800 0.102 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683