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 2d3u_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AAcRAAKLQD cTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YHSL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.573 174.600 -0.046 0.000 1.055 1 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 1 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 2 M N 3.407 122.974 119.600 -0.055 0.000 2.228 2 M HA 0.226 4.705 4.480 -0.001 0.000 0.351 2 M C 1.951 178.143 176.300 -0.181 0.000 1.233 2 M CA 0.092 55.346 55.300 -0.077 0.000 1.129 2 M CB 0.525 33.097 32.600 -0.047 0.000 1.604 2 M HN 0.794 nan 8.290 nan 0.000 0.457 3 S N 2.447 117.972 115.700 -0.291 0.000 2.400 3 S HA -0.103 4.367 4.470 -0.001 0.000 0.232 3 S C 0.069 174.224 174.600 -0.741 0.000 1.025 3 S CA 1.005 58.895 58.200 -0.516 0.000 0.993 3 S CB -0.233 62.572 63.200 -0.658 0.000 0.808 3 S HN 0.650 nan 8.310 nan 0.000 0.478 4 Y N 0.540 120.657 120.300 -0.305 0.000 2.571 4 Y HA 0.530 5.079 4.550 -0.001 0.000 0.341 4 Y C -0.401 175.165 175.900 -0.556 0.000 1.076 4 Y CA -1.025 56.753 58.100 -0.537 0.000 1.029 4 Y CB 1.925 39.852 38.460 -0.888 0.000 1.308 4 Y HN 0.073 nan 8.280 nan 0.000 0.461 5 T N -2.033 112.248 114.554 -0.454 0.000 2.841 5 T HA 0.615 4.964 4.350 -0.001 0.000 0.285 5 T C -1.231 173.223 174.700 -0.411 0.000 0.991 5 T CA -0.799 61.127 62.100 -0.291 0.000 0.966 5 T CB 0.802 69.608 68.868 -0.104 0.000 0.962 5 T HN 0.520 nan 8.240 nan 0.000 0.438 6 W N 1.351 122.706 121.300 0.091 0.000 2.639 6 W HA 0.500 5.159 4.660 -0.001 0.000 0.347 6 W C 1.492 178.039 176.519 0.047 0.000 1.067 6 W CA -0.802 56.580 57.345 0.061 0.000 1.218 6 W CB 1.838 31.317 29.460 0.031 0.000 1.393 6 W HN 0.862 nan 8.180 nan 0.000 0.557 7 T N -2.675 112.061 114.554 0.303 0.000 3.037 7 T HA 0.336 4.685 4.350 -0.001 0.000 0.252 7 T C 1.383 176.170 174.700 0.144 0.000 1.073 7 T CA 0.752 62.957 62.100 0.174 0.000 1.091 7 T CB 0.139 69.086 68.868 0.133 0.000 0.935 7 T HN 1.135 nan 8.240 nan 0.000 0.488 8 G N 1.279 110.174 108.800 0.158 0.000 2.253 8 G HA2 0.064 4.024 3.960 -0.001 0.000 0.209 8 G HA3 0.064 4.024 3.960 -0.001 0.000 0.209 8 G C 0.364 175.290 174.900 0.044 0.000 0.997 8 G CA -0.145 45.001 45.100 0.076 0.000 0.640 8 G HN 1.058 nan 8.290 nan 0.000 0.496 9 A N 0.740 123.600 122.820 0.067 0.000 2.425 9 A HA 0.669 4.989 4.320 -0.001 0.000 0.242 9 A C 0.760 178.352 177.584 0.014 0.000 1.077 9 A CA 0.213 52.275 52.037 0.042 0.000 0.781 9 A CB 0.233 19.267 19.000 0.058 0.000 1.020 9 A HN 0.843 nan 8.150 nan 0.000 0.494 10 L N 1.278 122.496 121.223 -0.007 0.000 2.421 10 L HA 0.331 4.670 4.340 -0.001 0.000 0.263 10 L C -0.013 176.840 176.870 -0.028 0.000 1.122 10 L CA -0.354 54.463 54.840 -0.037 0.000 0.804 10 L CB 0.824 42.863 42.059 -0.033 0.000 1.150 10 L HN 0.558 nan 8.230 nan 0.000 0.457 11 I N 1.499 122.035 120.570 -0.058 0.000 2.322 11 I HA 0.102 4.271 4.170 -0.001 0.000 0.292 11 I C 0.455 176.563 176.117 -0.015 0.000 1.060 11 I CA -0.061 61.220 61.300 -0.032 0.000 1.309 11 I CB 0.992 38.954 38.000 -0.064 0.000 1.415 11 I HN 0.658 nan 8.210 nan 0.000 0.492 12 T N 5.030 119.587 114.554 0.005 0.000 2.943 12 T HA 0.592 4.942 4.350 -0.001 0.000 0.284 12 T C -2.469 172.245 174.700 0.025 0.000 1.015 12 T CA -1.982 60.124 62.100 0.011 0.000 1.042 12 T CB 1.790 70.665 68.868 0.010 0.000 1.055 12 T HN 0.269 nan 8.240 nan 0.000 0.500 13 P HA 0.327 nan 4.420 nan 0.000 0.278 13 P C -0.020 177.302 177.300 0.036 0.000 1.258 13 P CA -0.711 62.411 63.100 0.036 0.000 0.811 13 P CB 1.166 32.887 31.700 0.035 0.000 1.063 14 C N 0.439 119.765 119.300 0.043 0.000 2.791 14 C HA 0.625 5.084 4.460 -0.001 0.000 0.270 14 C C 0.854 175.864 174.990 0.034 0.000 1.257 14 C CA 0.845 59.886 59.018 0.040 0.000 1.699 14 C CB -1.501 26.269 27.740 0.050 0.000 1.904 14 C HN 0.756 nan 8.230 nan 0.000 0.603 15 A N -0.891 121.951 122.820 0.037 0.000 2.456 15 A HA 0.633 4.953 4.320 -0.001 0.000 0.294 15 A C -0.835 176.775 177.584 0.043 0.000 1.057 15 A CA 0.089 52.148 52.037 0.037 0.000 0.623 15 A CB -0.574 18.450 19.000 0.039 0.000 1.338 15 A HN 0.805 nan 8.150 nan 0.000 0.464 16 A N 0.061 122.908 122.820 0.045 0.000 2.540 16 A HA 0.500 4.819 4.320 -0.001 0.000 0.239 16 A C 0.047 177.672 177.584 0.068 0.000 1.061 16 A CA 0.771 52.839 52.037 0.052 0.000 0.758 16 A CB -0.397 18.633 19.000 0.050 0.000 0.991 16 A HN 0.600 nan 8.150 nan 0.000 0.502 17 E N 1.559 121.804 120.200 0.076 0.000 2.187 17 E HA 0.340 4.689 4.350 -0.001 0.000 0.268 17 E C -0.960 175.719 176.600 0.132 0.000 0.896 17 E CA -0.475 55.984 56.400 0.097 0.000 0.766 17 E CB 1.790 31.537 29.700 0.077 0.000 1.142 17 E HN 0.752 nan 8.360 nan 0.000 0.408 18 E N 1.036 121.356 120.200 0.201 0.000 2.249 18 E HA 0.135 4.485 4.350 -0.001 0.000 0.280 18 E C 0.197 177.007 176.600 0.351 0.000 1.016 18 E CA -0.129 56.430 56.400 0.265 0.000 0.830 18 E CB 1.316 31.213 29.700 0.329 0.000 1.081 18 E HN 0.574 nan 8.360 nan 0.000 0.395 19 S N 2.448 118.328 115.700 0.300 0.000 2.564 19 S HA 0.002 4.471 4.470 -0.001 0.000 0.231 19 S C 0.610 175.458 174.600 0.412 0.000 1.067 19 S CA -0.304 58.088 58.200 0.320 0.000 0.908 19 S CB 0.091 63.423 63.200 0.220 0.000 0.809 19 S HN 0.407 nan 8.310 nan 0.000 0.491 20 K N 1.810 122.393 120.400 0.304 0.000 2.144 20 K HA 0.432 4.751 4.320 -0.001 0.000 0.270 20 K C -0.473 176.218 176.600 0.152 0.000 1.005 20 K CA -0.864 55.570 56.287 0.244 0.000 0.932 20 K CB 0.992 33.571 32.500 0.131 0.000 1.021 20 K HN 0.206 nan 8.250 nan 0.000 0.462 21 L N 3.321 124.621 121.223 0.128 0.000 2.584 21 L HA 0.110 4.450 4.340 -0.001 0.000 0.272 21 L C -2.416 174.244 176.870 -0.351 0.000 1.195 21 L CA -0.922 53.824 54.840 -0.157 0.000 0.920 21 L CB -0.263 41.820 42.059 0.040 0.000 1.173 21 L HN 0.532 nan 8.230 nan 0.000 0.489 22 P HA 0.231 nan 4.420 nan 0.000 0.275 22 P C -0.996 176.083 177.300 -0.369 0.000 1.227 22 P CA -0.057 62.766 63.100 -0.461 0.000 0.781 22 P CB 0.638 31.994 31.700 -0.573 0.000 0.906 23 I N 3.347 123.753 120.570 -0.274 0.000 2.406 23 I HA 0.346 4.516 4.170 -0.001 0.000 0.290 23 I C 0.422 176.422 176.117 -0.194 0.000 0.999 23 I CA -0.664 60.470 61.300 -0.277 0.000 1.124 23 I CB 1.304 39.136 38.000 -0.280 0.000 1.289 23 I HN 0.464 nan 8.210 nan 0.000 0.441 24 N N 4.574 123.169 118.700 -0.175 0.000 3.201 24 N HA 0.459 5.199 4.740 -0.001 0.000 0.344 24 N C 0.473 175.928 175.510 -0.092 0.000 1.465 24 N CA -0.506 52.473 53.050 -0.119 0.000 0.731 24 N CB 0.550 38.969 38.487 -0.113 0.000 1.677 24 N HN 0.383 nan 8.380 nan 0.000 0.631 25 A N -0.692 122.087 122.820 -0.067 0.000 2.172 25 A HA 0.143 4.462 4.320 -0.001 0.000 0.216 25 A C 1.733 179.292 177.584 -0.042 0.000 1.154 25 A CA 0.744 52.752 52.037 -0.048 0.000 0.701 25 A CB -0.900 18.076 19.000 -0.041 0.000 0.789 25 A HN 0.545 nan 8.150 nan 0.000 0.465 26 L N -1.343 119.851 121.223 -0.048 0.000 2.463 26 L HA 0.008 4.347 4.340 -0.001 0.000 0.219 26 L C 2.476 179.361 176.870 0.025 0.000 1.088 26 L CA 0.529 55.358 54.840 -0.019 0.000 0.849 26 L CB -0.249 41.778 42.059 -0.053 0.000 1.012 26 L HN 0.233 nan 8.230 nan 0.000 0.468 27 S N 0.799 116.479 115.700 -0.032 0.000 2.368 27 S HA -0.210 4.260 4.470 -0.001 0.000 0.226 27 S C 1.698 176.322 174.600 0.040 0.000 1.044 27 S CA 1.755 59.924 58.200 -0.052 0.000 1.062 27 S CB -0.376 62.682 63.200 -0.237 0.000 0.931 27 S HN 0.475 nan 8.310 nan 0.000 0.440 28 N N 1.354 120.097 118.700 0.072 0.000 2.364 28 N HA -0.054 4.685 4.740 -0.001 0.000 0.183 28 N C 1.858 177.395 175.510 0.045 0.000 1.022 28 N CA 1.257 54.382 53.050 0.125 0.000 0.883 28 N CB -0.429 38.116 38.487 0.096 0.000 0.965 28 N HN 0.616 nan 8.380 nan 0.000 0.438 29 S N -0.095 115.622 115.700 0.029 0.000 2.453 29 S HA -0.035 4.434 4.470 -0.001 0.000 0.231 29 S C 1.853 176.460 174.600 0.012 0.000 1.005 29 S CA 0.311 58.501 58.200 -0.016 0.000 0.949 29 S CB -0.148 63.057 63.200 0.010 0.000 0.774 29 S HN 0.200 nan 8.310 nan 0.000 0.510 30 L N 1.025 122.267 121.223 0.033 0.000 2.189 30 L HA 0.448 4.787 4.340 -0.001 0.000 0.199 30 L C 0.002 176.927 176.870 0.091 0.000 1.074 30 L CA 0.881 55.727 54.840 0.010 0.000 0.783 30 L CB -0.161 41.696 42.059 -0.337 0.000 0.955 30 L HN 0.535 nan 8.230 nan 0.000 0.460 31 L N -3.130 118.134 121.223 0.067 0.000 2.582 31 L HA 0.458 4.797 4.340 -0.001 0.000 0.257 31 L C 0.150 177.050 176.870 0.050 0.000 0.974 31 L CA -0.539 54.325 54.840 0.040 0.000 0.851 31 L CB 1.204 43.290 42.059 0.046 0.000 1.424 31 L HN 0.050 nan 8.230 nan 0.000 0.412 32 R N -0.549 119.853 120.500 -0.164 0.000 2.225 32 R HA 0.247 4.586 4.340 -0.001 0.000 0.194 32 R C 0.014 176.041 176.300 -0.455 0.000 0.957 32 R CA 0.313 56.226 56.100 -0.313 0.000 1.042 32 R CB 0.125 30.281 30.300 -0.240 0.000 1.004 32 R HN 0.742 nan 8.270 nan 0.000 0.509 33 H N 0.643 119.600 119.070 -0.188 0.000 2.970 33 H HA 0.087 4.643 4.556 -0.001 0.000 0.226 33 H C 0.428 175.750 175.328 -0.011 0.000 1.909 33 H CA -0.335 55.636 56.048 -0.127 0.000 1.388 33 H CB -0.094 29.650 29.762 -0.030 0.000 1.773 33 H HN 0.353 nan 8.280 nan 0.000 0.559 34 H N 0.483 119.639 119.070 0.144 0.000 2.390 34 H HA -0.156 4.399 4.556 -0.001 0.000 0.298 34 H C 1.542 176.944 175.328 0.124 0.000 1.106 34 H CA 0.726 56.837 56.048 0.104 0.000 1.297 34 H CB 0.239 30.038 29.762 0.061 0.000 1.375 34 H HN 0.457 nan 8.280 nan 0.000 0.509 35 N N 0.355 119.182 118.700 0.212 0.000 2.519 35 N HA -0.096 4.643 4.740 -0.001 0.000 0.186 35 N C 1.333 176.946 175.510 0.172 0.000 1.062 35 N CA 0.916 54.063 53.050 0.161 0.000 0.910 35 N CB -0.037 38.505 38.487 0.093 0.000 0.958 35 N HN 0.477 nan 8.380 nan 0.000 0.445 36 M N -0.471 119.245 119.600 0.193 0.000 2.541 36 M HA 0.067 4.546 4.480 -0.001 0.000 0.252 36 M C -0.058 176.416 176.300 0.291 0.000 1.125 36 M CA 0.307 55.731 55.300 0.206 0.000 1.091 36 M CB 0.613 33.322 32.600 0.182 0.000 1.420 36 M HN -0.219 nan 8.290 nan 0.000 0.486 37 V N 0.969 121.059 119.914 0.294 0.000 2.481 37 V HA 0.322 4.441 4.120 -0.001 0.000 0.286 37 V C -0.800 175.541 176.094 0.412 0.000 1.042 37 V CA -0.626 61.858 62.300 0.307 0.000 0.928 37 V CB 0.926 32.902 31.823 0.255 0.000 0.986 37 V HN 0.326 nan 8.190 nan 0.000 0.462 38 Y N 2.169 122.616 120.300 0.246 0.000 2.609 38 Y HA 0.878 5.427 4.550 -0.001 0.000 0.336 38 Y C -0.529 175.448 175.900 0.127 0.000 1.129 38 Y CA -1.469 56.782 58.100 0.251 0.000 1.040 38 Y CB 1.309 39.880 38.460 0.186 0.000 1.310 38 Y HN 0.712 nan 8.280 nan 0.000 0.460 39 A N 1.706 124.551 122.820 0.041 0.000 2.337 39 A HA 0.695 5.014 4.320 -0.001 0.000 0.329 39 A C -0.005 177.613 177.584 0.055 0.000 1.146 39 A CA -0.339 51.517 52.037 -0.302 0.000 0.800 39 A CB 0.397 18.961 19.000 -0.727 0.000 1.220 39 A HN 1.096 nan 8.150 nan 0.000 0.472 40 T N 0.097 114.683 114.554 0.053 0.000 2.898 40 T HA 0.557 4.906 4.350 -0.001 0.000 0.301 40 T C 0.378 175.129 174.700 0.086 0.000 1.049 40 T CA 0.350 62.557 62.100 0.179 0.000 1.095 40 T CB 0.763 69.755 68.868 0.208 0.000 0.976 40 T HN 1.354 nan 8.240 nan 0.000 0.539 41 T N -2.021 112.591 114.554 0.097 0.000 2.865 41 T HA 0.483 4.832 4.350 -0.001 0.000 0.294 41 T C 1.430 176.159 174.700 0.050 0.000 1.119 41 T CA -0.255 61.883 62.100 0.065 0.000 1.007 41 T CB 1.387 70.299 68.868 0.074 0.000 1.225 41 T HN 0.766 nan 8.240 nan 0.000 0.515 42 S N 0.477 116.199 115.700 0.037 0.000 2.440 42 S HA -0.148 4.321 4.470 -0.001 0.000 0.238 42 S C 1.594 176.197 174.600 0.005 0.000 1.010 42 S CA 0.321 58.533 58.200 0.019 0.000 0.972 42 S CB -0.579 62.633 63.200 0.019 0.000 0.774 42 S HN 0.649 nan 8.310 nan 0.000 0.501 43 R N 1.862 122.371 120.500 0.016 0.000 2.339 43 R HA 0.148 4.488 4.340 -0.001 0.000 0.199 43 R C 1.798 178.096 176.300 -0.004 0.000 1.018 43 R CA 0.906 57.008 56.100 0.004 0.000 1.036 43 R CB -1.239 29.070 30.300 0.015 0.000 0.899 43 R HN 0.782 nan 8.270 nan 0.000 0.473 44 S N -1.845 113.857 115.700 0.002 0.000 2.603 44 S HA 0.282 4.751 4.470 -0.001 0.000 0.232 44 S C 1.668 176.251 174.600 -0.029 0.000 1.016 44 S CA 0.123 58.320 58.200 -0.006 0.000 0.976 44 S CB 0.677 63.891 63.200 0.023 0.000 0.921 44 S HN 0.166 nan 8.310 nan 0.000 0.516 45 A N 1.898 124.692 122.820 -0.045 0.000 2.024 45 A HA 0.204 4.524 4.320 -0.001 0.000 0.220 45 A C 2.193 179.681 177.584 -0.160 0.000 1.164 45 A CA 1.525 53.510 52.037 -0.086 0.000 0.643 45 A CB -1.545 17.401 19.000 -0.090 0.000 0.806 45 A HN 0.672 nan 8.150 nan 0.000 0.451 46 G N -0.100 108.608 108.800 -0.154 0.000 2.422 46 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.218 46 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.218 46 G C 1.499 176.305 174.900 -0.157 0.000 1.146 46 G CA 0.996 45.977 45.100 -0.198 0.000 0.769 46 G HN 0.458 nan 8.290 nan 0.000 0.547 47 L N -0.224 120.942 121.223 -0.094 0.000 2.056 47 L HA -0.012 4.327 4.340 -0.001 0.000 0.207 47 L C 2.883 179.724 176.870 -0.049 0.000 1.078 47 L CA 1.255 56.060 54.840 -0.058 0.000 0.749 47 L CB -0.386 41.652 42.059 -0.035 0.000 0.901 47 L HN 0.168 nan 8.230 nan 0.000 0.433 48 R N 0.737 121.203 120.500 -0.056 0.000 2.075 48 R HA -0.157 4.183 4.340 -0.001 0.000 0.232 48 R C 2.229 178.499 176.300 -0.049 0.000 1.126 48 R CA 1.523 57.606 56.100 -0.028 0.000 0.963 48 R CB -0.398 29.890 30.300 -0.020 0.000 0.858 48 R HN 0.372 nan 8.270 nan 0.000 0.435 49 Q N -0.209 119.483 119.800 -0.180 0.000 2.135 49 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 49 Q C 1.868 177.829 176.000 -0.066 0.000 0.981 49 Q CA 1.786 57.417 55.803 -0.287 0.000 0.856 49 Q CB -0.069 28.180 28.738 -0.814 0.000 0.902 49 Q HN 0.120 nan 8.270 nan 0.000 0.425 50 K N 0.932 121.300 120.400 -0.055 0.000 2.026 50 K HA -0.094 4.226 4.320 -0.001 0.000 0.208 50 K C 1.813 178.492 176.600 0.132 0.000 1.048 50 K CA 1.274 57.585 56.287 0.041 0.000 0.929 50 K CB 0.065 32.571 32.500 0.010 0.000 0.713 50 K HN 0.054 nan 8.250 nan 0.000 0.439 51 K N 0.050 120.522 120.400 0.120 0.000 2.097 51 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 51 K C 1.707 178.511 176.600 0.340 0.000 1.050 51 K CA 1.550 57.948 56.287 0.185 0.000 0.938 51 K CB -0.041 32.537 32.500 0.130 0.000 0.718 51 K HN 0.156 nan 8.250 nan 0.000 0.442 52 V N -1.329 118.763 119.914 0.298 0.000 3.623 52 V HA 0.055 4.174 4.120 -0.001 0.000 0.271 52 V C 0.361 176.574 176.094 0.198 0.000 1.248 52 V CA 0.205 62.710 62.300 0.343 0.000 1.156 52 V CB -0.142 31.856 31.823 0.291 0.000 0.870 52 V HN -0.042 nan 8.190 nan 0.000 0.453 53 T N 4.458 119.199 114.554 0.311 0.000 2.781 53 T HA 0.710 5.060 4.350 -0.001 0.000 0.305 53 T C -0.735 174.128 174.700 0.272 0.000 1.001 53 T CA -0.018 62.239 62.100 0.262 0.000 0.950 53 T CB 0.109 69.253 68.868 0.460 0.000 0.955 53 T HN 0.621 nan 8.240 nan 0.000 0.471 54 F N -0.191 119.859 119.950 0.167 0.000 2.773 54 F HA 0.668 5.195 4.527 0.000 0.000 0.314 54 F C -1.076 174.759 175.800 0.058 0.000 1.160 54 F CA -1.698 56.361 58.000 0.100 0.000 0.920 54 F CB 0.707 39.757 39.000 0.084 0.000 1.323 54 F HN 0.174 nan 8.300 nan 0.000 0.457 55 D N 0.734 121.318 120.400 0.307 0.000 2.255 55 D HA 0.514 5.154 4.640 -0.001 0.000 0.249 55 D C -0.850 175.592 176.300 0.236 0.000 1.078 55 D CA -0.025 54.079 54.000 0.173 0.000 0.896 55 D CB 0.988 41.855 40.800 0.113 0.000 1.194 55 D HN 0.569 nan 8.370 nan 0.000 0.429 56 R N 1.894 122.473 120.500 0.131 0.000 2.637 56 R HA 0.700 5.040 4.340 -0.001 0.000 0.291 56 R C -1.017 175.316 176.300 0.054 0.000 0.963 56 R CA -0.741 55.433 56.100 0.123 0.000 0.901 56 R CB 1.195 31.546 30.300 0.084 0.000 1.160 56 R HN 0.292 nan 8.270 nan 0.000 0.457 57 L N 1.177 122.424 121.223 0.040 0.000 2.409 57 L HA 0.522 4.861 4.340 -0.001 0.000 0.262 57 L C -1.021 175.848 176.870 -0.001 0.000 0.992 57 L CA -0.404 54.443 54.840 0.011 0.000 0.817 57 L CB 2.298 44.361 42.059 0.008 0.000 1.350 57 L HN 0.580 nan 8.230 nan 0.000 0.411 58 Q N 1.430 121.218 119.800 -0.020 0.000 2.331 58 Q HA 0.692 5.031 4.340 -0.001 0.000 0.272 58 Q C -1.642 174.332 176.000 -0.043 0.000 1.062 58 Q CA -0.672 55.112 55.803 -0.032 0.000 0.806 58 Q CB 3.312 32.011 28.738 -0.065 0.000 1.312 58 Q HN 0.333 nan 8.270 nan 0.000 0.431 59 V N 4.132 124.029 119.914 -0.028 0.000 2.357 59 V HA 0.357 4.477 4.120 -0.001 0.000 0.281 59 V C -0.728 175.370 176.094 0.006 0.000 1.015 59 V CA -0.451 61.833 62.300 -0.028 0.000 0.827 59 V CB 1.102 32.906 31.823 -0.032 0.000 1.018 59 V HN 0.614 nan 8.190 nan 0.000 0.432 60 L N 5.828 127.009 121.223 -0.071 0.000 2.257 60 L HA 0.542 4.881 4.340 -0.001 0.000 0.290 60 L C 0.177 177.047 176.870 -0.001 0.000 1.044 60 L CA -0.493 54.261 54.840 -0.143 0.000 0.810 60 L CB 1.226 43.025 42.059 -0.434 0.000 1.193 60 L HN 0.650 nan 8.230 nan 0.000 0.425 61 D N 1.137 121.615 120.400 0.130 0.000 2.529 61 D HA 0.094 4.734 4.640 -0.001 0.000 0.273 61 D C 0.263 176.620 176.300 0.096 0.000 1.197 61 D CA -0.577 53.484 54.000 0.101 0.000 1.070 61 D CB 0.968 41.840 40.800 0.120 0.000 1.134 61 D HN 0.314 nan 8.370 nan 0.000 0.590 62 D N -1.176 119.221 120.400 -0.006 0.000 2.178 62 D HA -0.136 4.504 4.640 -0.001 0.000 0.202 62 D C 1.781 178.081 176.300 0.001 0.000 0.974 62 D CA 0.943 54.924 54.000 -0.031 0.000 0.841 62 D CB -0.122 40.615 40.800 -0.104 0.000 0.953 62 D HN 0.422 nan 8.370 nan 0.000 0.478 63 H N -0.137 118.992 119.070 0.100 0.000 2.352 63 H HA -0.162 4.393 4.556 -0.001 0.000 0.299 63 H C 2.003 177.358 175.328 0.044 0.000 1.097 63 H CA 0.947 57.041 56.048 0.078 0.000 1.311 63 H CB -0.653 29.180 29.762 0.117 0.000 1.377 63 H HN 0.318 nan 8.280 nan 0.000 0.504 64 Y N 1.902 122.229 120.300 0.044 0.000 2.097 64 Y HA -0.224 4.325 4.550 -0.001 0.000 0.282 64 Y C 2.665 178.506 175.900 -0.098 0.000 1.152 64 Y CA 1.663 59.668 58.100 -0.160 0.000 1.136 64 Y CB -0.099 38.169 38.460 -0.320 0.000 0.975 64 Y HN -0.048 nan 8.280 nan 0.000 0.498 65 R N 0.028 120.596 120.500 0.113 0.000 2.115 65 R HA -0.135 4.205 4.340 -0.001 0.000 0.230 65 R C 1.726 177.998 176.300 -0.046 0.000 1.111 65 R CA 1.293 57.405 56.100 0.020 0.000 0.976 65 R CB -0.266 30.083 30.300 0.083 0.000 0.870 65 R HN 0.419 nan 8.270 nan 0.000 0.445 66 D N 0.124 120.515 120.400 -0.015 0.000 2.097 66 D HA -0.121 4.519 4.640 -0.001 0.000 0.195 66 D C 1.953 178.227 176.300 -0.042 0.000 0.989 66 D CA 1.073 55.067 54.000 -0.009 0.000 0.827 66 D CB -0.179 40.644 40.800 0.038 0.000 0.966 66 D HN -0.017 nan 8.370 nan 0.000 0.456 67 V N 1.181 121.047 119.914 -0.081 0.000 2.343 67 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 67 V C 2.453 178.463 176.094 -0.139 0.000 1.051 67 V CA 1.013 63.246 62.300 -0.111 0.000 1.036 67 V CB -0.442 31.275 31.823 -0.176 0.000 0.654 67 V HN 0.140 nan 8.190 nan 0.000 0.451 68 L N 0.622 121.699 121.223 -0.244 0.000 2.042 68 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 68 L C 2.383 179.185 176.870 -0.113 0.000 1.076 68 L CA 2.242 56.945 54.840 -0.228 0.000 0.749 68 L CB -0.886 40.983 42.059 -0.318 0.000 0.893 68 L HN 0.277 nan 8.230 nan 0.000 0.432 69 K N -0.528 119.823 120.400 -0.082 0.000 2.057 69 K HA -0.214 4.106 4.320 -0.001 0.000 0.207 69 K C 1.970 178.552 176.600 -0.031 0.000 1.049 69 K CA 1.849 58.109 56.287 -0.045 0.000 0.931 69 K CB -0.109 32.374 32.500 -0.028 0.000 0.714 69 K HN 0.515 nan 8.250 nan 0.000 0.440 70 E N 0.143 120.329 120.200 -0.024 0.000 2.077 70 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 70 E C 2.086 178.684 176.600 -0.003 0.000 0.989 70 E CA 1.620 58.018 56.400 -0.004 0.000 0.800 70 E CB -0.061 29.647 29.700 0.013 0.000 0.746 70 E HN 0.341 nan 8.360 nan 0.000 0.452 71 M N 0.506 120.103 119.600 -0.006 0.000 2.117 71 M HA -0.188 4.291 4.480 -0.001 0.000 0.262 71 M C 2.120 178.398 176.300 -0.036 0.000 1.065 71 M CA 1.498 56.791 55.300 -0.012 0.000 1.114 71 M CB -0.104 32.491 32.600 -0.009 0.000 1.361 71 M HN -0.057 nan 8.290 nan 0.000 0.408 72 K N 0.134 120.510 120.400 -0.041 0.000 2.097 72 K HA -0.067 4.253 4.320 -0.001 0.000 0.205 72 K C 2.101 178.686 176.600 -0.024 0.000 1.050 72 K CA 1.306 57.571 56.287 -0.037 0.000 0.938 72 K CB -0.244 32.234 32.500 -0.037 0.000 0.718 72 K HN 0.294 nan 8.250 nan 0.000 0.442 73 A N 1.980 124.788 122.820 -0.020 0.000 1.902 73 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 73 A C 1.881 179.455 177.584 -0.015 0.000 1.181 73 A CA 1.616 53.645 52.037 -0.013 0.000 0.623 73 A CB -0.281 18.714 19.000 -0.008 0.000 0.818 73 A HN 0.195 nan 8.150 nan 0.000 0.443 74 K N -0.413 119.974 120.400 -0.021 0.000 2.097 74 K HA 0.035 4.354 4.320 -0.001 0.000 0.205 74 K C 2.278 178.857 176.600 -0.035 0.000 1.050 74 K CA 0.956 57.225 56.287 -0.029 0.000 0.938 74 K CB -0.302 32.174 32.500 -0.040 0.000 0.718 74 K HN 0.423 nan 8.250 nan 0.000 0.442 75 A N 1.184 123.982 122.820 -0.035 0.000 1.972 75 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 75 A C 2.079 179.656 177.584 -0.013 0.000 1.169 75 A CA 1.679 53.700 52.037 -0.028 0.000 0.635 75 A CB -0.483 18.503 19.000 -0.023 0.000 0.810 75 A HN 0.163 nan 8.150 nan 0.000 0.446 76 S N -0.309 115.385 115.700 -0.010 0.000 2.500 76 S HA -0.103 4.367 4.470 -0.001 0.000 0.239 76 S C 1.891 176.489 174.600 -0.004 0.000 0.989 76 S CA 1.570 59.768 58.200 -0.003 0.000 0.951 76 S CB -0.502 62.696 63.200 -0.003 0.000 0.759 76 S HN 0.911 nan 8.310 nan 0.000 0.523 77 T N -1.093 113.455 114.554 -0.010 0.000 3.100 77 T HA 0.196 4.546 4.350 -0.001 0.000 0.253 77 T C 0.494 175.187 174.700 -0.011 0.000 1.118 77 T CA -0.099 61.995 62.100 -0.010 0.000 1.058 77 T CB -0.218 68.641 68.868 -0.015 0.000 0.953 77 T HN 0.026 nan 8.240 nan 0.000 0.515 78 V N 1.979 121.886 119.914 -0.012 0.000 2.498 78 V HA 0.425 4.545 4.120 -0.001 0.000 0.279 78 V C 0.033 176.127 176.094 -0.001 0.000 1.048 78 V CA -0.860 61.432 62.300 -0.013 0.000 0.967 78 V CB 1.243 33.053 31.823 -0.020 0.000 0.988 78 V HN 0.408 nan 8.190 nan 0.000 0.473 79 K N 3.808 124.208 120.400 -0.001 0.000 2.358 79 K HA 0.770 5.090 4.320 -0.001 0.000 0.260 79 K C -0.696 175.908 176.600 0.008 0.000 0.956 79 K CA -0.384 55.907 56.287 0.007 0.000 0.834 79 K CB 1.530 34.034 32.500 0.008 0.000 1.102 79 K HN 0.825 nan 8.250 nan 0.000 0.431 80 A N 3.943 126.772 122.820 0.015 0.000 2.374 80 A HA 0.527 4.846 4.320 -0.001 0.000 0.317 80 A C -1.247 176.354 177.584 0.028 0.000 1.094 80 A CA -0.952 51.095 52.037 0.016 0.000 0.765 80 A CB 0.938 19.945 19.000 0.011 0.000 1.268 80 A HN 0.849 nan 8.150 nan 0.000 0.438 81 K N 1.198 121.617 120.400 0.032 0.000 2.118 81 K HA 0.700 5.020 4.320 -0.001 0.000 0.254 81 K C -1.048 175.575 176.600 0.039 0.000 0.961 81 K CA -0.713 55.593 56.287 0.033 0.000 0.876 81 K CB 1.390 33.906 32.500 0.026 0.000 1.077 81 K HN 0.391 nan 8.250 nan 0.000 0.440 82 L N 3.145 124.385 121.223 0.029 0.000 2.319 82 L HA 0.227 4.566 4.340 -0.001 0.000 0.280 82 L C -0.954 175.891 176.870 -0.042 0.000 1.099 82 L CA -0.444 54.403 54.840 0.013 0.000 0.828 82 L CB 0.547 42.620 42.059 0.025 0.000 1.150 82 L HN 0.633 nan 8.230 nan 0.000 0.442 83 L N 3.829 125.010 121.223 -0.070 0.000 2.395 83 L HA 0.413 4.752 4.340 -0.001 0.000 0.269 83 L C 0.609 177.356 176.870 -0.206 0.000 1.133 83 L CA 0.411 55.187 54.840 -0.106 0.000 0.812 83 L CB 1.336 43.338 42.059 -0.094 0.000 1.125 83 L HN 0.865 nan 8.230 nan 0.000 0.452 84 S N 1.328 116.919 115.700 -0.180 0.000 2.624 84 S HA 0.271 4.740 4.470 -0.001 0.000 0.263 84 S C 1.264 175.704 174.600 -0.265 0.000 1.287 84 S CA -0.659 57.410 58.200 -0.218 0.000 0.990 84 S CB 0.860 63.976 63.200 -0.140 0.000 0.950 84 S HN 0.321 nan 8.310 nan 0.000 0.561 85 V N 1.528 121.258 119.914 -0.306 0.000 2.255 85 V HA -0.168 3.952 4.120 -0.001 0.000 0.247 85 V C 2.655 178.622 176.094 -0.212 0.000 1.051 85 V CA 2.406 64.510 62.300 -0.327 0.000 1.018 85 V CB -1.411 30.157 31.823 -0.425 0.000 0.641 85 V HN 0.889 nan 8.190 nan 0.000 0.445 86 E N -0.030 120.077 120.200 -0.154 0.000 2.110 86 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 86 E C 2.207 178.728 176.600 -0.131 0.000 0.988 86 E CA 1.348 57.676 56.400 -0.120 0.000 0.804 86 E CB -0.222 29.427 29.700 -0.085 0.000 0.745 86 E HN 0.659 nan 8.360 nan 0.000 0.458 87 E N 0.237 120.352 120.200 -0.142 0.000 2.031 87 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 87 E C 2.144 178.622 176.600 -0.203 0.000 0.994 87 E CA 1.010 57.318 56.400 -0.153 0.000 0.800 87 E CB -0.206 29.410 29.700 -0.140 0.000 0.752 87 E HN 0.291 nan 8.360 nan 0.000 0.447 88 A N 0.889 123.581 122.820 -0.212 0.000 1.908 88 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 88 A C 2.472 179.934 177.584 -0.202 0.000 1.181 88 A CA 1.411 53.310 52.037 -0.230 0.000 0.627 88 A CB -1.024 17.858 19.000 -0.197 0.000 0.818 88 A HN 0.389 nan 8.150 nan 0.000 0.445 89 C N -0.125 119.075 119.300 -0.166 0.000 2.398 89 C HA -0.118 4.341 4.460 -0.001 0.000 0.276 89 C C 2.666 177.571 174.990 -0.143 0.000 1.222 89 C CA 1.382 60.320 59.018 -0.133 0.000 1.746 89 C CB -0.809 26.861 27.740 -0.116 0.000 2.039 89 C HN 0.549 nan 8.230 nan 0.000 0.470 90 K N 0.941 121.249 120.400 -0.153 0.000 2.211 90 K HA -0.048 4.272 4.320 -0.001 0.000 0.204 90 K C 1.433 177.928 176.600 -0.175 0.000 1.047 90 K CA 1.088 57.290 56.287 -0.141 0.000 0.935 90 K CB -0.589 31.831 32.500 -0.133 0.000 0.728 90 K HN 0.549 nan 8.250 nan 0.000 0.452 91 L N 1.279 122.342 121.223 -0.268 0.000 2.591 91 L HA 0.025 4.364 4.340 -0.001 0.000 0.228 91 L C 0.347 177.071 176.870 -0.243 0.000 1.133 91 L CA 0.063 54.682 54.840 -0.368 0.000 0.880 91 L CB -0.323 41.386 42.059 -0.582 0.000 1.033 91 L HN -0.092 nan 8.230 nan 0.000 0.450 92 T N 1.517 115.968 114.554 -0.172 0.000 2.794 92 T HA 0.219 4.568 4.350 -0.001 0.000 0.296 92 T C -2.293 172.289 174.700 -0.197 0.000 0.949 92 T CA -1.123 60.889 62.100 -0.146 0.000 1.101 92 T CB 1.042 69.840 68.868 -0.116 0.000 0.905 92 T HN -0.150 nan 8.240 nan 0.000 0.516 93 P HA 0.116 nan 4.420 nan 0.000 0.265 93 P C -1.858 175.222 177.300 -0.367 0.000 1.193 93 P CA -1.246 61.682 63.100 -0.285 0.000 0.765 93 P CB 0.240 31.875 31.700 -0.109 0.000 0.823 94 P HA -0.173 nan 4.420 nan 0.000 0.217 94 P C 0.124 177.128 177.300 -0.493 0.000 1.148 94 P CA 1.729 64.543 63.100 -0.475 0.000 0.828 94 P CB -0.111 31.338 31.700 -0.418 0.000 0.783 95 H N -2.494 116.463 119.070 -0.188 0.000 2.481 95 H HA 0.319 4.875 4.556 -0.001 0.000 0.273 95 H C 0.279 175.538 175.328 -0.114 0.000 1.145 95 H CA -0.371 55.605 56.048 -0.121 0.000 0.964 95 H CB -0.218 29.489 29.762 -0.092 0.000 1.722 95 H HN -0.053 nan 8.280 nan 0.000 0.573 96 S N 1.006 116.663 115.700 -0.073 0.000 2.579 96 S HA 0.433 4.902 4.470 -0.001 0.000 0.275 96 S C 0.777 175.330 174.600 -0.079 0.000 1.345 96 S CA -0.466 57.682 58.200 -0.087 0.000 1.031 96 S CB 0.293 63.438 63.200 -0.092 0.000 0.892 96 S HN 0.558 nan 8.310 nan 0.000 0.529 97 A N 4.162 126.913 122.820 -0.114 0.000 2.566 97 A HA 0.218 4.537 4.320 -0.001 0.000 0.245 97 A C 0.548 178.115 177.584 -0.029 0.000 1.056 97 A CA -0.036 51.960 52.037 -0.068 0.000 0.757 97 A CB -0.377 18.567 19.000 -0.095 0.000 0.979 97 A HN 0.865 nan 8.150 nan 0.000 0.508 98 K N 2.527 122.903 120.400 -0.039 0.000 2.380 98 K HA 0.288 4.608 4.320 -0.001 0.000 0.267 98 K C 0.403 176.921 176.600 -0.137 0.000 0.990 98 K CA 0.185 56.417 56.287 -0.092 0.000 0.946 98 K CB 0.421 32.867 32.500 -0.090 0.000 0.937 98 K HN 0.464 nan 8.250 nan 0.000 0.491 99 S N 0.657 116.163 115.700 -0.323 0.000 2.593 99 S HA 0.052 4.522 4.470 -0.001 0.000 0.269 99 S C 0.473 174.855 174.600 -0.363 0.000 1.334 99 S CA -0.516 57.450 58.200 -0.391 0.000 1.015 99 S CB 0.591 63.219 63.200 -0.953 0.000 0.912 99 S HN 0.700 nan 8.310 nan 0.000 0.541 100 K N 1.679 121.836 120.400 -0.405 0.000 2.444 100 K HA 0.120 4.440 4.320 -0.001 0.000 0.193 100 K C -0.325 175.787 176.600 -0.813 0.000 1.024 100 K CA 0.434 56.376 56.287 -0.575 0.000 1.077 100 K CB -0.005 32.088 32.500 -0.678 0.000 0.833 100 K HN 0.568 nan 8.250 nan 0.000 0.517 101 F N 0.189 119.951 119.950 -0.313 0.000 2.750 101 F HA 0.253 4.779 4.527 -0.001 0.000 0.297 101 F C 1.069 176.772 175.800 -0.163 0.000 1.138 101 F CA -0.457 57.371 58.000 -0.286 0.000 1.346 101 F CB 0.957 39.621 39.000 -0.559 0.000 0.965 101 F HN 0.074 nan 8.300 nan 0.000 0.514 102 G N 0.389 109.141 108.800 -0.081 0.000 2.130 102 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.216 102 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.216 102 G C -0.364 174.621 174.900 0.142 0.000 0.999 102 G CA 0.079 45.201 45.100 0.037 0.000 0.686 102 G HN 0.546 nan 8.290 nan 0.000 0.515 103 Y N -2.804 117.488 120.300 -0.014 0.000 2.656 103 Y HA 0.751 5.300 4.550 -0.001 0.000 0.334 103 Y C 0.312 176.207 175.900 -0.009 0.000 1.179 103 Y CA -0.992 57.103 58.100 -0.008 0.000 1.050 103 Y CB 0.504 38.967 38.460 0.004 0.000 1.308 103 Y HN 0.753 nan 8.280 nan 0.000 0.456 104 G N -0.181 108.696 108.800 0.129 0.000 3.140 104 G HA2 0.546 4.505 3.960 -0.001 0.000 0.271 104 G HA3 0.546 4.505 3.960 -0.001 0.000 0.271 104 G C 0.267 175.212 174.900 0.075 0.000 1.370 104 G CA -0.767 44.348 45.100 0.024 0.000 1.014 104 G HN 1.241 nan 8.290 nan 0.000 0.541 105 A N -0.358 122.449 122.820 -0.022 0.000 1.940 105 A HA -0.046 4.274 4.320 -0.001 0.000 0.219 105 A C 2.312 179.845 177.584 -0.085 0.000 1.176 105 A CA 1.928 53.928 52.037 -0.062 0.000 0.631 105 A CB -0.378 18.537 19.000 -0.143 0.000 0.814 105 A HN 0.459 nan 8.150 nan 0.000 0.446 106 K N 0.189 120.528 120.400 -0.102 0.000 2.002 106 K HA -0.149 4.171 4.320 -0.001 0.000 0.209 106 K C 1.538 178.106 176.600 -0.052 0.000 1.048 106 K CA 1.491 57.715 56.287 -0.105 0.000 0.930 106 K CB -0.754 31.684 32.500 -0.103 0.000 0.714 106 K HN 0.539 nan 8.250 nan 0.000 0.438 107 D N 0.974 121.375 120.400 0.001 0.000 2.133 107 D HA -0.145 4.494 4.640 -0.001 0.000 0.195 107 D C 2.073 178.360 176.300 -0.023 0.000 0.997 107 D CA 1.076 55.083 54.000 0.011 0.000 0.840 107 D CB -0.103 40.750 40.800 0.089 0.000 0.947 107 D HN -0.056 nan 8.370 nan 0.000 0.452 108 V N 1.195 121.117 119.914 0.012 0.000 2.270 108 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 108 V C 2.529 178.585 176.094 -0.063 0.000 1.043 108 V CA 1.484 63.771 62.300 -0.021 0.000 1.014 108 V CB -0.343 31.506 31.823 0.044 0.000 0.645 108 V HN 0.112 nan 8.190 nan 0.000 0.447 109 R N 0.557 121.011 120.500 -0.078 0.000 2.120 109 R HA -0.093 4.247 4.340 -0.001 0.000 0.234 109 R C 1.560 177.813 176.300 -0.080 0.000 1.123 109 R CA 1.367 57.408 56.100 -0.098 0.000 0.975 109 R CB -0.336 29.883 30.300 -0.135 0.000 0.866 109 R HN 0.517 nan 8.270 nan 0.000 0.446 110 N N 1.080 119.738 118.700 -0.070 0.000 2.370 110 N HA 0.064 4.803 4.740 -0.001 0.000 0.198 110 N C 0.151 175.627 175.510 -0.057 0.000 1.156 110 N CA 0.237 53.252 53.050 -0.058 0.000 0.839 110 N CB 0.278 38.735 38.487 -0.051 0.000 0.989 110 N HN 0.162 nan 8.380 nan 0.000 0.468 111 L N 0.605 121.789 121.223 -0.066 0.000 3.839 111 L HA -0.239 4.101 4.340 -0.001 0.000 0.416 111 L C 0.227 177.057 176.870 -0.066 0.000 1.195 111 L CA 0.117 54.916 54.840 -0.068 0.000 0.946 111 L CB -2.467 39.557 42.059 -0.059 0.000 1.891 111 L HN 0.196 nan 8.230 nan 0.000 0.963 112 S N -1.046 114.611 115.700 -0.072 0.000 2.558 112 S HA 0.196 4.665 4.470 -0.001 0.000 0.288 112 S C 1.499 176.047 174.600 -0.086 0.000 1.318 112 S CA -0.053 58.106 58.200 -0.068 0.000 1.056 112 S CB 1.690 64.853 63.200 -0.061 0.000 0.853 112 S HN 0.482 nan 8.310 nan 0.000 0.505 113 S N 2.767 118.429 115.700 -0.063 0.000 2.383 113 S HA -0.231 4.239 4.470 -0.001 0.000 0.229 113 S C 1.694 176.247 174.600 -0.078 0.000 1.030 113 S CA 1.196 59.361 58.200 -0.058 0.000 1.002 113 S CB -0.612 62.565 63.200 -0.039 0.000 0.829 113 S HN 0.862 nan 8.310 nan 0.000 0.467 114 K N 1.650 121.996 120.400 -0.091 0.000 2.026 114 K HA -0.043 4.277 4.320 -0.001 0.000 0.208 114 K C 2.352 178.780 176.600 -0.287 0.000 1.048 114 K CA 1.251 57.475 56.287 -0.105 0.000 0.929 114 K CB -0.655 31.816 32.500 -0.048 0.000 0.713 114 K HN 0.455 nan 8.250 nan 0.000 0.439 115 A N 0.637 123.161 122.820 -0.493 0.000 1.855 115 A HA -0.094 4.225 4.320 -0.001 0.000 0.215 115 A C 2.259 179.586 177.584 -0.427 0.000 1.191 115 A CA 1.571 53.030 52.037 -0.964 0.000 0.613 115 A CB -0.751 17.823 19.000 -0.709 0.000 0.829 115 A HN 0.168 nan 8.150 nan 0.000 0.442 116 V N 1.338 121.124 119.914 -0.213 0.000 2.324 116 V HA -0.306 3.813 4.120 -0.001 0.000 0.250 116 V C 2.318 178.449 176.094 0.062 0.000 1.060 116 V CA 2.247 64.505 62.300 -0.070 0.000 1.042 116 V CB -0.991 30.824 31.823 -0.013 0.000 0.650 116 V HN 0.565 nan 8.190 nan 0.000 0.450 117 N N -0.806 117.912 118.700 0.030 0.000 2.142 117 N HA -0.172 4.567 4.740 -0.001 0.000 0.186 117 N C 1.888 177.446 175.510 0.081 0.000 1.023 117 N CA 1.531 54.625 53.050 0.074 0.000 0.852 117 N CB -0.550 37.948 38.487 0.019 0.000 0.998 117 N HN 0.663 nan 8.380 nan 0.000 0.424 118 H N 1.064 120.100 119.070 -0.056 0.000 2.389 118 H HA 0.052 4.608 4.556 -0.001 0.000 0.299 118 H C 2.041 177.369 175.328 0.000 0.000 1.081 118 H CA 0.895 56.930 56.048 -0.023 0.000 1.345 118 H CB 0.054 29.847 29.762 0.051 0.000 1.393 118 H HN 0.128 nan 8.280 nan 0.000 0.520 119 I N 0.236 120.752 120.570 -0.091 0.000 2.286 119 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 119 I C 2.210 178.248 176.117 -0.132 0.000 1.115 119 I CA 1.322 62.544 61.300 -0.130 0.000 1.392 119 I CB -0.371 37.554 38.000 -0.124 0.000 1.065 119 I HN 0.315 nan 8.210 nan 0.000 0.418 120 H N -0.088 118.940 119.070 -0.070 0.000 2.389 120 H HA -0.128 4.428 4.556 -0.001 0.000 0.299 120 H C 2.538 177.869 175.328 0.005 0.000 1.081 120 H CA 1.788 57.827 56.048 -0.016 0.000 1.345 120 H CB 0.075 29.816 29.762 -0.035 0.000 1.393 120 H HN 0.346 nan 8.280 nan 0.000 0.520 121 S N -0.254 115.464 115.700 0.031 0.000 2.387 121 S HA -0.112 4.358 4.470 -0.001 0.000 0.226 121 S C 2.235 176.772 174.600 -0.105 0.000 1.026 121 S CA 1.063 59.238 58.200 -0.042 0.000 0.972 121 S CB -0.666 62.481 63.200 -0.089 0.000 0.814 121 S HN 0.151 nan 8.310 nan 0.000 0.477 122 V N 0.986 120.774 119.914 -0.210 0.000 2.295 122 V HA -0.137 3.982 4.120 -0.001 0.000 0.246 122 V C 2.256 178.330 176.094 -0.032 0.000 1.049 122 V CA 1.862 64.054 62.300 -0.180 0.000 1.024 122 V CB -1.116 30.576 31.823 -0.219 0.000 0.648 122 V HN 0.720 nan 8.190 nan 0.000 0.447 123 W N 1.406 122.623 121.300 -0.139 0.000 2.338 123 W HA -0.239 4.420 4.660 -0.001 0.000 0.304 123 W C 2.511 178.992 176.519 -0.063 0.000 1.212 123 W CA 2.348 59.636 57.345 -0.095 0.000 1.264 123 W CB -0.108 29.291 29.460 -0.101 0.000 1.142 123 W HN 0.259 nan 8.180 nan 0.000 0.512 124 K N 0.557 120.999 120.400 0.071 0.000 2.026 124 K HA -0.264 4.056 4.320 -0.001 0.000 0.208 124 K C 1.770 178.303 176.600 -0.111 0.000 1.048 124 K CA 2.241 58.519 56.287 -0.014 0.000 0.929 124 K CB -0.625 31.901 32.500 0.044 0.000 0.713 124 K HN -0.021 nan 8.250 nan 0.000 0.439 125 D N 0.331 120.670 120.400 -0.102 0.000 2.117 125 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 125 D C 1.986 178.188 176.300 -0.163 0.000 0.987 125 D CA 1.040 54.973 54.000 -0.113 0.000 0.829 125 D CB 0.038 40.778 40.800 -0.100 0.000 0.961 125 D HN 0.208 nan 8.370 nan 0.000 0.460 126 L N -0.110 120.973 121.223 -0.234 0.000 2.012 126 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 126 L C 2.492 179.163 176.870 -0.331 0.000 1.073 126 L CA 0.851 55.506 54.840 -0.308 0.000 0.748 126 L CB -0.405 41.382 42.059 -0.454 0.000 0.891 126 L HN 0.232 nan 8.230 nan 0.000 0.431 127 L N -0.830 120.153 121.223 -0.399 0.000 2.201 127 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 127 L C 2.171 178.938 176.870 -0.173 0.000 1.105 127 L CA 1.103 55.758 54.840 -0.308 0.000 0.775 127 L CB -0.367 41.510 42.059 -0.303 0.000 0.913 127 L HN 0.337 nan 8.230 nan 0.000 0.440 128 E N -1.250 118.865 120.200 -0.142 0.000 2.364 128 E HA -0.010 4.340 4.350 -0.001 0.000 0.196 128 E C 0.180 176.731 176.600 -0.080 0.000 0.990 128 E CA 0.045 56.390 56.400 -0.091 0.000 0.886 128 E CB 0.432 30.091 29.700 -0.069 0.000 0.866 128 E HN 0.186 nan 8.360 nan 0.000 0.493 129 D N 0.732 121.074 120.400 -0.095 0.000 2.593 129 D HA 0.062 4.702 4.640 -0.001 0.000 0.251 129 D C -0.167 176.080 176.300 -0.089 0.000 1.140 129 D CA -0.327 53.627 54.000 -0.077 0.000 0.855 129 D CB 1.572 42.332 40.800 -0.067 0.000 1.267 129 D HN -0.040 nan 8.370 nan 0.000 0.532 130 T N 0.530 115.041 114.554 -0.072 0.000 3.228 130 T HA 0.245 4.595 4.350 -0.001 0.000 0.278 130 T C 1.073 175.743 174.700 -0.051 0.000 1.014 130 T CA 0.236 62.293 62.100 -0.072 0.000 0.904 130 T CB -0.282 68.547 68.868 -0.065 0.000 1.110 130 T HN 0.218 nan 8.240 nan 0.000 0.541 131 V N -3.436 116.452 119.914 -0.043 0.000 3.368 131 V HA 0.382 4.501 4.120 -0.001 0.000 0.255 131 V C 0.512 176.596 176.094 -0.016 0.000 1.466 131 V CA -0.087 62.197 62.300 -0.026 0.000 1.095 131 V CB -0.177 31.634 31.823 -0.021 0.000 0.899 131 V HN 0.274 nan 8.190 nan 0.000 0.440 132 T N 4.703 119.245 114.554 -0.020 0.000 2.769 132 T HA 0.339 4.689 4.350 -0.001 0.000 0.293 132 T C -2.455 172.244 174.700 -0.003 0.000 0.931 132 T CA -0.210 61.886 62.100 -0.006 0.000 1.139 132 T CB 0.729 69.592 68.868 -0.009 0.000 0.881 132 T HN 0.341 nan 8.240 nan 0.000 0.532 133 P HA 0.112 nan 4.420 nan 0.000 0.265 133 P C -0.225 177.077 177.300 0.004 0.000 1.187 133 P CA 0.059 63.176 63.100 0.027 0.000 0.766 133 P CB 0.388 32.149 31.700 0.101 0.000 0.820 134 I N 2.358 122.914 120.570 -0.024 0.000 2.385 134 I HA 0.163 4.332 4.170 -0.001 0.000 0.294 134 I C 0.838 176.942 176.117 -0.021 0.000 0.988 134 I CA -0.549 60.740 61.300 -0.017 0.000 1.265 134 I CB 1.065 39.044 38.000 -0.035 0.000 1.388 134 I HN 0.316 nan 8.210 nan 0.000 0.480 135 D N 4.293 124.696 120.400 0.005 0.000 2.399 135 D HA 0.198 4.838 4.640 -0.001 0.000 0.241 135 D C -0.359 175.911 176.300 -0.050 0.000 1.133 135 D CA 0.306 54.296 54.000 -0.016 0.000 0.890 135 D CB 0.842 41.648 40.800 0.011 0.000 1.201 135 D HN 0.620 nan 8.370 nan 0.000 0.432 136 T N -0.655 113.839 114.554 -0.100 0.000 2.906 136 T HA 0.614 4.963 4.350 -0.001 0.000 0.295 136 T C -0.383 174.162 174.700 -0.258 0.000 1.075 136 T CA -0.963 61.035 62.100 -0.169 0.000 1.005 136 T CB 1.581 70.376 68.868 -0.122 0.000 1.136 136 T HN 0.219 nan 8.240 nan 0.000 0.498 137 T N 2.137 116.375 114.554 -0.528 0.000 2.859 137 T HA 0.626 4.976 4.350 -0.001 0.000 0.281 137 T C -0.546 173.883 174.700 -0.451 0.000 1.005 137 T CA -0.647 61.115 62.100 -0.564 0.000 1.025 137 T CB 0.869 69.182 68.868 -0.926 0.000 0.977 137 T HN 0.743 nan 8.240 nan 0.000 0.458 138 I N 4.001 124.478 120.570 -0.155 0.000 2.406 138 I HA 0.529 4.698 4.170 -0.001 0.000 0.290 138 I C -1.078 175.080 176.117 0.068 0.000 0.999 138 I CA -0.797 60.510 61.300 0.011 0.000 1.124 138 I CB 0.704 38.755 38.000 0.085 0.000 1.289 138 I HN 0.422 nan 8.210 nan 0.000 0.441 139 M N 6.102 125.798 119.600 0.159 0.000 2.658 139 M HA 0.567 5.047 4.480 -0.001 0.000 0.295 139 M C -0.630 175.742 176.300 0.120 0.000 1.248 139 M CA -0.653 54.739 55.300 0.154 0.000 0.843 139 M CB 1.886 34.633 32.600 0.244 0.000 1.749 139 M HN 0.587 nan 8.290 nan 0.000 0.464 140 A N 1.625 124.493 122.820 0.081 0.000 2.290 140 A HA 0.564 4.883 4.320 -0.001 0.000 0.310 140 A C -0.247 177.374 177.584 0.062 0.000 1.202 140 A CA -0.616 51.458 52.037 0.062 0.000 0.837 140 A CB 0.499 19.521 19.000 0.037 0.000 1.139 140 A HN 0.760 nan 8.150 nan 0.000 0.509 141 K N 1.708 122.146 120.400 0.063 0.000 2.326 141 K HA 0.130 4.450 4.320 -0.001 0.000 0.275 141 K C -0.684 175.923 176.600 0.011 0.000 1.018 141 K CA 0.116 56.426 56.287 0.038 0.000 0.962 141 K CB 0.559 33.090 32.500 0.051 0.000 0.953 141 K HN 0.753 nan 8.250 nan 0.000 0.475 142 N N 2.624 121.299 118.700 -0.042 0.000 2.546 142 N HA 0.112 4.851 4.740 -0.001 0.000 0.238 142 N C -1.240 174.139 175.510 -0.217 0.000 0.984 142 N CA -0.335 52.652 53.050 -0.105 0.000 0.935 142 N CB 1.041 39.462 38.487 -0.111 0.000 1.122 142 N HN 0.391 nan 8.380 nan 0.000 0.510 143 E N 0.891 120.947 120.200 -0.241 0.000 2.312 143 E HA 0.455 4.804 4.350 -0.001 0.000 0.267 143 E C -0.891 175.273 176.600 -0.728 0.000 0.894 143 E CA -0.991 55.144 56.400 -0.443 0.000 0.773 143 E CB 2.587 32.099 29.700 -0.313 0.000 1.241 143 E HN 0.085 nan 8.360 nan 0.000 0.432 144 V N 3.050 122.392 119.914 -0.954 0.000 2.472 144 V HA 0.493 4.612 4.120 -0.001 0.000 0.290 144 V C -0.797 174.598 176.094 -1.164 0.000 1.037 144 V CA -0.216 61.532 62.300 -0.920 0.000 0.908 144 V CB 0.233 31.679 31.823 -0.628 0.000 0.985 144 V HN 0.514 nan 8.190 nan 0.000 0.454 145 F N 2.043 121.655 119.950 -0.562 0.000 2.726 145 F HA 0.613 5.139 4.527 -0.000 0.000 0.324 145 F C -0.032 175.606 175.800 -0.270 0.000 1.140 145 F CA -0.792 56.968 58.000 -0.399 0.000 0.964 145 F CB 1.271 40.041 39.000 -0.382 0.000 1.399 145 F HN 0.509 nan 8.300 nan 0.000 0.491 146 C N 2.607 122.038 119.300 0.218 0.000 2.355 146 C HA 0.820 5.280 4.460 -0.001 0.000 0.332 146 C C 0.023 175.246 174.990 0.388 0.000 1.255 146 C CA -0.659 58.512 59.018 0.255 0.000 1.792 146 C CB 0.059 27.892 27.740 0.155 0.000 2.300 146 C HN 0.723 nan 8.230 nan 0.000 0.515 147 V N 4.731 124.884 119.914 0.399 0.000 3.096 147 V HA 0.460 4.580 4.120 -0.001 0.000 0.306 147 V C 0.000 176.171 176.094 0.129 0.000 1.088 147 V CA 0.161 62.614 62.300 0.255 0.000 1.129 147 V CB 0.317 32.201 31.823 0.102 0.000 1.014 147 V HN 1.295 nan 8.190 nan 0.000 0.486 155 K N 2.099 122.513 120.400 0.023 0.000 2.130 155 K HA 0.524 4.843 4.320 -0.001 0.000 0.268 155 K C -2.327 174.307 176.600 0.056 0.000 0.983 155 K CA -1.660 54.615 56.287 -0.020 0.000 0.893 155 K CB 1.465 33.857 32.500 -0.180 0.000 1.066 155 K HN 0.178 nan 8.250 nan 0.000 0.450 156 P HA 0.029 nan 4.420 nan 0.000 0.274 156 P C -0.555 176.793 177.300 0.079 0.000 1.237 156 P CA -0.426 62.702 63.100 0.047 0.000 0.793 156 P CB 0.810 32.518 31.700 0.012 0.000 0.977 157 A N 3.243 126.116 122.820 0.090 0.000 2.531 157 A HA 0.073 4.392 4.320 -0.001 0.000 0.236 157 A C 0.737 178.371 177.584 0.084 0.000 1.062 157 A CA -0.005 52.094 52.037 0.104 0.000 0.760 157 A CB -0.343 18.704 19.000 0.077 0.000 0.995 157 A HN 0.471 nan 8.150 nan 0.000 0.501 158 R N 0.377 120.943 120.500 0.110 0.000 2.637 158 R HA 0.371 4.710 4.340 -0.001 0.000 0.269 158 R C -0.872 175.486 176.300 0.096 0.000 1.089 158 R CA -0.621 55.543 56.100 0.107 0.000 1.177 158 R CB 0.232 30.611 30.300 0.132 0.000 1.091 158 R HN 0.494 nan 8.270 nan 0.000 0.540 159 L N 2.062 123.348 121.223 0.104 0.000 2.322 159 L HA 0.441 4.781 4.340 -0.001 0.000 0.279 159 L C -0.333 176.629 176.870 0.154 0.000 1.036 159 L CA -0.594 54.312 54.840 0.110 0.000 0.807 159 L CB 1.149 43.261 42.059 0.089 0.000 1.226 159 L HN 0.463 nan 8.230 nan 0.000 0.433 160 I N 2.727 123.406 120.570 0.181 0.000 2.436 160 I HA 0.587 4.756 4.170 -0.001 0.000 0.289 160 I C -0.991 175.315 176.117 0.315 0.000 1.010 160 I CA -0.383 61.060 61.300 0.237 0.000 1.098 160 I CB 1.806 39.936 38.000 0.216 0.000 1.266 160 I HN 0.204 nan 8.210 nan 0.000 0.434 161 V N 8.928 129.024 119.914 0.304 0.000 2.409 161 V HA 0.606 4.726 4.120 -0.001 0.000 0.291 161 V C -0.752 175.530 176.094 0.314 0.000 1.020 161 V CA -0.488 61.952 62.300 0.233 0.000 0.848 161 V CB 1.078 33.010 31.823 0.181 0.000 0.990 161 V HN 0.592 nan 8.190 nan 0.000 0.430 162 F N 5.009 125.008 119.950 0.082 0.000 2.619 162 F HA 0.929 5.455 4.527 -0.001 0.000 0.308 162 F C -3.082 172.760 175.800 0.071 0.000 1.097 162 F CA -2.714 55.335 58.000 0.081 0.000 0.953 162 F CB 1.737 40.780 39.000 0.072 0.000 1.287 162 F HN 0.296 nan 8.300 nan 0.000 0.446 163 P HA 0.179 nan 4.420 nan 0.000 0.279 163 P C -1.008 176.412 177.300 0.201 0.000 1.276 163 P CA -0.148 63.018 63.100 0.110 0.000 0.801 163 P CB 1.272 33.046 31.700 0.123 0.000 1.127 164 D N -0.718 119.785 120.400 0.170 0.000 2.378 164 D HA -0.063 4.577 4.640 -0.001 0.000 0.238 164 D C 1.360 177.803 176.300 0.238 0.000 1.180 164 D CA -0.260 53.871 54.000 0.220 0.000 0.895 164 D CB 0.270 41.255 40.800 0.309 0.000 1.192 164 D HN 0.112 nan 8.370 nan 0.000 0.438 165 L N 3.038 124.381 121.223 0.199 0.000 2.081 165 L HA -0.017 4.323 4.340 -0.001 0.000 0.212 165 L C 2.012 179.029 176.870 0.244 0.000 1.080 165 L CA 2.581 57.526 54.840 0.174 0.000 0.754 165 L CB -1.060 41.049 42.059 0.084 0.000 0.893 165 L HN 0.643 nan 8.230 nan 0.000 0.433 166 G N -1.281 107.732 108.800 0.356 0.000 2.418 166 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 166 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 166 G C 1.503 176.515 174.900 0.186 0.000 1.158 166 G CA 1.005 46.325 45.100 0.367 0.000 0.771 166 G HN 0.356 nan 8.290 nan 0.000 0.545 167 V N 0.634 120.656 119.914 0.180 0.000 2.515 167 V HA -0.113 4.006 4.120 -0.001 0.000 0.250 167 V C 2.891 179.067 176.094 0.136 0.000 1.058 167 V CA 1.629 64.005 62.300 0.126 0.000 1.064 167 V CB -0.406 31.484 31.823 0.111 0.000 0.675 167 V HN 0.322 nan 8.190 nan 0.000 0.461 168 R N -0.300 120.292 120.500 0.152 0.000 2.092 168 R HA -0.095 4.244 4.340 -0.001 0.000 0.231 168 R C 2.242 178.603 176.300 0.101 0.000 1.119 168 R CA 1.302 57.484 56.100 0.137 0.000 0.970 168 R CB -0.556 29.821 30.300 0.129 0.000 0.864 168 R HN 0.411 nan 8.270 nan 0.000 0.440 169 V N 0.481 120.446 119.914 0.086 0.000 2.407 169 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 169 V C 2.465 178.578 176.094 0.031 0.000 1.055 169 V CA 1.486 63.802 62.300 0.027 0.000 1.049 169 V CB -0.433 31.395 31.823 0.009 0.000 0.662 169 V HN 0.446 nan 8.190 nan 0.000 0.455 170 C N -0.093 119.268 119.300 0.102 0.000 2.425 170 C HA -0.131 4.328 4.460 -0.001 0.000 0.277 170 C C 2.657 177.805 174.990 0.263 0.000 1.280 170 C CA 0.866 60.020 59.018 0.226 0.000 1.744 170 C CB -0.973 26.962 27.740 0.324 0.000 1.989 170 C HN 0.624 nan 8.230 nan 0.000 0.491 171 E N 0.822 121.136 120.200 0.190 0.000 2.085 171 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 171 E C 2.138 178.845 176.600 0.179 0.000 0.994 171 E CA 1.168 57.689 56.400 0.202 0.000 0.801 171 E CB -0.158 29.671 29.700 0.215 0.000 0.743 171 E HN 0.643 nan 8.360 nan 0.000 0.453 172 K N 0.361 120.835 120.400 0.124 0.000 2.057 172 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 172 K C 2.212 178.858 176.600 0.077 0.000 1.049 172 K CA 1.322 57.670 56.287 0.102 0.000 0.931 172 K CB -0.122 32.358 32.500 -0.033 0.000 0.714 172 K HN 0.122 nan 8.250 nan 0.000 0.440 173 M N 0.268 119.868 119.600 -0.001 0.000 2.108 173 M HA -0.179 4.301 4.480 -0.001 0.000 0.261 173 M C 2.397 178.715 176.300 0.030 0.000 1.066 173 M CA 1.805 57.038 55.300 -0.112 0.000 1.107 173 M CB -0.318 32.021 32.600 -0.435 0.000 1.356 173 M HN 0.226 nan 8.290 nan 0.000 0.406 174 A N -0.703 122.250 122.820 0.221 0.000 2.021 174 A HA 0.124 4.443 4.320 -0.001 0.000 0.216 174 A C 1.752 179.425 177.584 0.149 0.000 1.163 174 A CA 0.918 53.130 52.037 0.290 0.000 0.676 174 A CB -0.069 19.167 19.000 0.393 0.000 0.818 174 A HN 0.488 nan 8.150 nan 0.000 0.453 175 L N -2.919 118.379 121.223 0.125 0.000 3.086 175 L HA 0.210 4.549 4.340 -0.001 0.000 0.274 175 L C 1.704 178.608 176.870 0.057 0.000 1.184 175 L CA -0.027 54.835 54.840 0.038 0.000 1.002 175 L CB 0.066 42.108 42.059 -0.028 0.000 1.383 175 L HN 0.413 nan 8.230 nan 0.000 0.582 176 Y N 1.567 121.874 120.300 0.012 0.000 2.128 176 Y HA -0.330 4.219 4.550 -0.001 0.000 0.284 176 Y C 2.228 178.153 175.900 0.042 0.000 1.154 176 Y CA 2.294 60.412 58.100 0.031 0.000 1.149 176 Y CB 0.080 38.540 38.460 -0.000 0.000 0.976 176 Y HN 0.234 nan 8.280 nan 0.000 0.505 177 D N -0.714 119.714 120.400 0.047 0.000 2.117 177 D HA -0.175 4.464 4.640 -0.001 0.000 0.197 177 D C 2.254 178.496 176.300 -0.096 0.000 0.987 177 D CA 1.518 55.498 54.000 -0.034 0.000 0.829 177 D CB -0.275 40.553 40.800 0.047 0.000 0.961 177 D HN 0.261 nan 8.370 nan 0.000 0.460 178 V N 0.405 120.272 119.914 -0.077 0.000 2.261 178 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 178 V C 2.658 178.663 176.094 -0.149 0.000 1.047 178 V CA 1.862 64.101 62.300 -0.103 0.000 1.015 178 V CB -0.619 31.125 31.823 -0.132 0.000 0.642 178 V HN 0.347 nan 8.190 nan 0.000 0.446 179 V N -2.722 117.084 119.914 -0.179 0.000 2.970 179 V HA -0.058 4.061 4.120 -0.001 0.000 0.260 179 V C 1.969 177.935 176.094 -0.213 0.000 1.100 179 V CA 1.965 64.156 62.300 -0.182 0.000 1.122 179 V CB -0.273 31.467 31.823 -0.138 0.000 0.721 179 V HN 0.452 nan 8.190 nan 0.000 0.483 180 S N 0.175 115.736 115.700 -0.233 0.000 2.478 180 S HA 0.035 4.504 4.470 -0.001 0.000 0.222 180 S C 1.809 176.321 174.600 -0.147 0.000 1.008 180 S CA 1.276 59.354 58.200 -0.205 0.000 0.928 180 S CB 0.133 63.139 63.200 -0.322 0.000 0.781 180 S HN 0.772 nan 8.310 nan 0.000 0.518 181 T N 1.470 115.932 114.554 -0.152 0.000 3.056 181 T HA 0.283 4.633 4.350 -0.001 0.000 0.243 181 T C 1.654 176.252 174.700 -0.169 0.000 0.995 181 T CA -0.182 61.841 62.100 -0.128 0.000 1.091 181 T CB -0.204 68.614 68.868 -0.083 0.000 0.990 181 T HN 0.155 nan 8.240 nan 0.000 0.464 182 L N 1.976 123.101 121.223 -0.164 0.000 2.013 182 L HA -0.061 4.278 4.340 -0.001 0.000 0.212 182 L C -0.992 175.711 176.870 -0.278 0.000 1.073 182 L CA 1.790 56.533 54.840 -0.161 0.000 0.753 182 L CB -0.867 41.148 42.059 -0.073 0.000 0.890 182 L HN 0.152 nan 8.230 nan 0.000 0.432 183 P HA -0.240 nan 4.420 nan 0.000 0.215 183 P C 1.380 178.218 177.300 -0.769 0.000 1.157 183 P CA 1.353 63.990 63.100 -0.771 0.000 0.874 183 P CB -0.166 30.683 31.700 -1.419 0.000 0.790 184 Q N -0.001 119.392 119.800 -0.679 0.000 2.124 184 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 184 Q C 1.976 177.838 176.000 -0.229 0.000 0.977 184 Q CA 1.547 57.152 55.803 -0.330 0.000 0.850 184 Q CB -0.768 27.882 28.738 -0.147 0.000 0.901 184 Q HN 0.079 nan 8.270 nan 0.000 0.429 185 V N 0.072 119.861 119.914 -0.209 0.000 2.358 185 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 185 V C 2.508 178.512 176.094 -0.151 0.000 1.047 185 V CA 1.427 63.642 62.300 -0.142 0.000 1.035 185 V CB -0.437 31.320 31.823 -0.110 0.000 0.658 185 V HN 0.132 nan 8.190 nan 0.000 0.452 186 V N -0.731 119.060 119.914 -0.204 0.000 2.453 186 V HA -0.151 3.968 4.120 -0.001 0.000 0.247 186 V C 2.009 177.931 176.094 -0.286 0.000 1.048 186 V CA 2.007 64.185 62.300 -0.204 0.000 1.049 186 V CB -0.386 31.309 31.823 -0.214 0.000 0.672 186 V HN 0.476 nan 8.190 nan 0.000 0.457 187 M N -1.131 118.227 119.600 -0.405 0.000 2.337 187 M HA 0.369 4.848 4.480 -0.001 0.000 0.256 187 M C 1.446 177.598 176.300 -0.246 0.000 1.075 187 M CA 0.687 55.667 55.300 -0.534 0.000 1.024 187 M CB 0.462 32.600 32.600 -0.770 0.000 1.429 187 M HN 0.433 nan 8.290 nan 0.000 0.497 188 G N 1.757 110.455 108.800 -0.171 0.000 2.614 188 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.303 188 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.303 188 G C 0.847 175.681 174.900 -0.111 0.000 1.270 188 G CA 0.918 45.960 45.100 -0.096 0.000 0.988 188 G HN 0.546 nan 8.290 nan 0.000 0.551 189 S N -0.726 114.933 115.700 -0.069 0.000 2.500 189 S HA 0.051 4.520 4.470 -0.001 0.000 0.239 189 S C 2.162 176.550 174.600 -0.352 0.000 0.989 189 S CA 1.968 60.072 58.200 -0.160 0.000 0.951 189 S CB -0.094 63.119 63.200 0.022 0.000 0.759 189 S HN 0.957 nan 8.310 nan 0.000 0.523 190 S N 0.148 115.765 115.700 -0.139 0.000 2.489 190 S HA 0.138 4.607 4.470 -0.001 0.000 0.228 190 S C 0.219 174.743 174.600 -0.127 0.000 0.995 190 S CA -0.189 57.974 58.200 -0.062 0.000 0.934 190 S CB -0.383 62.913 63.200 0.160 0.000 0.771 190 S HN 0.698 nan 8.310 nan 0.000 0.522 191 Y N 3.170 123.258 120.300 -0.355 0.000 2.584 191 Y HA 0.424 4.973 4.550 -0.001 0.000 0.351 191 Y C 1.285 176.880 175.900 -0.509 0.000 1.030 191 Y CA -1.392 56.475 58.100 -0.387 0.000 1.332 191 Y CB -0.105 38.142 38.460 -0.355 0.000 1.148 191 Y HN 0.071 nan 8.280 nan 0.000 0.528 192 G N 4.563 112.868 108.800 -0.825 0.000 2.432 192 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.219 192 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.219 192 G C 1.079 175.380 174.900 -0.999 0.000 1.135 192 G CA 0.270 44.883 45.100 -0.811 0.000 0.767 192 G HN 0.644 nan 8.290 nan 0.000 0.550 193 F N 1.455 120.646 119.950 -1.264 0.000 2.722 193 F HA 0.032 4.558 4.527 -0.000 0.000 0.298 193 F C 2.759 178.258 175.800 -0.501 0.000 1.175 193 F CA 0.884 58.259 58.000 -1.041 0.000 1.462 193 F CB -0.149 38.268 39.000 -0.972 0.000 1.111 193 F HN 0.404 nan 8.300 nan 0.000 0.592 194 Q N -1.072 118.431 119.800 -0.494 0.000 2.425 194 Q HA -0.014 4.326 4.340 -0.001 0.000 0.204 194 Q C -0.603 175.312 176.000 -0.142 0.000 0.933 194 Q CA 0.501 56.165 55.803 -0.232 0.000 0.939 194 Q CB -0.179 28.347 28.738 -0.352 0.000 1.044 194 Q HN 0.276 nan 8.270 nan 0.000 0.513 195 Y N 1.615 121.915 120.300 -0.000 0.000 2.387 195 Y HA 0.367 4.917 4.550 -0.001 0.000 0.330 195 Y C 0.600 176.386 175.900 -0.190 0.000 1.133 195 Y CA -1.445 56.615 58.100 -0.067 0.000 1.152 195 Y CB 1.514 39.892 38.460 -0.136 0.000 1.215 195 Y HN 0.089 nan 8.280 nan 0.000 0.466 196 S N 1.605 117.080 115.700 -0.375 0.000 2.645 196 S HA 0.330 4.799 4.470 -0.001 0.000 0.266 196 S C -2.096 172.187 174.600 -0.528 0.000 1.258 196 S CA -1.189 56.274 58.200 -1.228 0.000 0.990 196 S CB 1.452 64.005 63.200 -1.079 0.000 0.967 196 S HN 0.399 nan 8.310 nan 0.000 0.556 197 P HA -0.032 nan 4.420 nan 0.000 0.216 197 P C 1.696 178.919 177.300 -0.129 0.000 1.153 197 P CA 1.798 64.779 63.100 -0.197 0.000 0.858 197 P CB -0.497 31.136 31.700 -0.112 0.000 0.789 198 G N -0.389 108.316 108.800 -0.158 0.000 2.418 198 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 198 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 198 G C 1.492 176.320 174.900 -0.119 0.000 1.158 198 G CA 0.573 45.622 45.100 -0.085 0.000 0.771 198 G HN 0.315 nan 8.290 nan 0.000 0.545 199 Q N -0.453 119.249 119.800 -0.164 0.000 2.167 199 Q HA 0.000 4.340 4.340 -0.001 0.000 0.202 199 Q C 2.569 178.342 176.000 -0.378 0.000 0.970 199 Q CA 0.847 56.533 55.803 -0.195 0.000 0.855 199 Q CB -0.122 28.576 28.738 -0.067 0.000 0.911 199 Q HN 0.444 nan 8.270 nan 0.000 0.438 200 R N 0.452 120.788 120.500 -0.274 0.000 2.066 200 R HA -0.127 4.213 4.340 -0.001 0.000 0.232 200 R C 2.121 178.317 176.300 -0.173 0.000 1.131 200 R CA 1.193 57.137 56.100 -0.260 0.000 0.955 200 R CB -0.136 30.126 30.300 -0.064 0.000 0.851 200 R HN 0.099 nan 8.270 nan 0.000 0.432 201 V N 1.461 121.298 119.914 -0.128 0.000 2.287 201 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 201 V C 2.370 178.377 176.094 -0.144 0.000 1.053 201 V CA 2.307 64.540 62.300 -0.113 0.000 1.027 201 V CB -0.611 31.183 31.823 -0.049 0.000 0.646 201 V HN 0.510 nan 8.190 nan 0.000 0.447 202 E N -0.442 119.680 120.200 -0.131 0.000 2.077 202 E HA -0.280 4.070 4.350 -0.001 0.000 0.193 202 E C 2.109 178.628 176.600 -0.135 0.000 0.989 202 E CA 1.719 58.046 56.400 -0.120 0.000 0.800 202 E CB -0.224 29.421 29.700 -0.092 0.000 0.746 202 E HN 0.570 nan 8.360 nan 0.000 0.452 203 F N 1.087 120.832 119.950 -0.341 0.000 2.146 203 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 203 F C 1.865 177.547 175.800 -0.196 0.000 1.096 203 F CA 1.181 58.992 58.000 -0.315 0.000 1.275 203 F CB -0.183 38.480 39.000 -0.562 0.000 1.008 203 F HN 0.001 nan 8.300 nan 0.000 0.480 204 L N -0.711 120.362 121.223 -0.251 0.000 2.017 204 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 204 L C 2.409 179.114 176.870 -0.275 0.000 1.073 204 L CA 1.152 55.824 54.840 -0.280 0.000 0.745 204 L CB -0.850 41.103 42.059 -0.175 0.000 0.894 204 L HN -0.002 nan 8.230 nan 0.000 0.432 205 V N 0.049 119.790 119.914 -0.287 0.000 2.343 205 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 205 V C 2.197 178.180 176.094 -0.185 0.000 1.051 205 V CA 1.783 63.901 62.300 -0.304 0.000 1.036 205 V CB -0.656 30.882 31.823 -0.475 0.000 0.654 205 V HN 0.483 nan 8.190 nan 0.000 0.451 206 N N -0.057 118.518 118.700 -0.209 0.000 2.244 206 N HA -0.123 4.617 4.740 -0.001 0.000 0.183 206 N C 1.894 177.286 175.510 -0.195 0.000 1.016 206 N CA 1.818 54.767 53.050 -0.167 0.000 0.866 206 N CB -0.480 37.920 38.487 -0.144 0.000 0.980 206 N HN 0.452 nan 8.380 nan 0.000 0.430 207 T N 0.354 114.710 114.554 -0.329 0.000 2.777 207 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 207 T C 1.495 176.118 174.700 -0.129 0.000 1.040 207 T CA 0.487 62.389 62.100 -0.329 0.000 1.141 207 T CB -0.139 68.378 68.868 -0.585 0.000 0.868 207 T HN 0.417 nan 8.240 nan 0.000 0.444 208 W N 2.316 123.452 121.300 -0.272 0.000 2.355 208 W HA -0.113 4.545 4.660 -0.002 0.000 0.309 208 W C 1.714 178.144 176.519 -0.148 0.000 1.206 208 W CA 1.212 58.440 57.345 -0.195 0.000 1.284 208 W CB -0.150 29.188 29.460 -0.203 0.000 1.145 208 W HN 0.243 nan 8.180 nan 0.000 0.502 209 K N 0.281 120.703 120.400 0.036 0.000 2.362 209 K HA -0.122 4.198 4.320 -0.001 0.000 0.200 209 K C 2.019 178.566 176.600 -0.089 0.000 1.046 209 K CA 1.476 57.744 56.287 -0.032 0.000 0.952 209 K CB -0.271 32.224 32.500 -0.009 0.000 0.753 209 K HN 0.043 nan 8.250 nan 0.000 0.466 210 S N 0.289 115.923 115.700 -0.110 0.000 2.562 210 S HA 0.040 4.509 4.470 -0.001 0.000 0.221 210 S C 0.417 174.942 174.600 -0.125 0.000 0.975 210 S CA 0.061 58.198 58.200 -0.104 0.000 0.918 210 S CB 0.107 63.246 63.200 -0.103 0.000 0.772 210 S HN -0.056 nan 8.310 nan 0.000 0.531 211 K N 1.637 121.926 120.400 -0.185 0.000 2.138 211 K HA 0.418 4.737 4.320 -0.001 0.000 0.263 211 K C 0.412 176.899 176.600 -0.189 0.000 0.965 211 K CA -0.515 55.651 56.287 -0.202 0.000 0.868 211 K CB 1.343 33.665 32.500 -0.297 0.000 1.083 211 K HN 0.088 nan 8.250 nan 0.000 0.443 212 K N 0.928 121.245 120.400 -0.140 0.000 2.025 212 K HA -0.034 4.286 4.320 -0.001 0.000 0.207 212 K C 0.159 176.678 176.600 -0.135 0.000 1.049 212 K CA 1.147 57.367 56.287 -0.111 0.000 0.933 212 K CB 0.154 32.607 32.500 -0.078 0.000 0.714 212 K HN 0.417 nan 8.250 nan 0.000 0.438 213 N N 1.227 119.835 118.700 -0.154 0.000 2.716 213 N HA 0.196 4.936 4.740 -0.001 0.000 0.253 213 N C -2.855 172.513 175.510 -0.238 0.000 1.170 213 N CA -1.175 51.780 53.050 -0.157 0.000 0.807 213 N CB 1.606 40.041 38.487 -0.087 0.000 1.183 213 N HN 0.040 nan 8.380 nan 0.000 0.524 214 P HA 0.127 nan 4.420 nan 0.000 0.271 214 P C -0.288 176.648 177.300 -0.606 0.000 1.216 214 P CA -0.231 62.390 63.100 -0.797 0.000 0.776 214 P CB 1.235 31.862 31.700 -1.788 0.000 0.881 215 M N 2.294 121.645 119.600 -0.416 0.000 2.433 215 M HA 0.662 5.141 4.480 -0.001 0.000 0.290 215 M C -1.359 174.909 176.300 -0.053 0.000 1.173 215 M CA -0.319 54.857 55.300 -0.208 0.000 0.905 215 M CB 2.434 34.988 32.600 -0.076 0.000 1.692 215 M HN 0.589 nan 8.290 nan 0.000 0.462 216 G N 3.584 112.453 108.800 0.114 0.000 2.690 216 G HA2 0.822 4.782 3.960 -0.001 0.000 0.293 216 G HA3 0.822 4.782 3.960 -0.001 0.000 0.293 216 G C -2.055 172.958 174.900 0.188 0.000 1.399 216 G CA -0.621 44.579 45.100 0.166 0.000 0.890 216 G HN 0.837 nan 8.290 nan 0.000 0.485 217 F N -0.532 119.389 119.950 -0.048 0.000 2.668 217 F HA 0.818 5.346 4.527 0.001 0.000 0.309 217 F C -0.220 175.575 175.800 -0.009 0.000 1.117 217 F CA -1.500 56.471 58.000 -0.047 0.000 0.951 217 F CB 1.415 40.374 39.000 -0.069 0.000 1.323 217 F HN 0.638 nan 8.300 nan 0.000 0.451 218 S N 0.890 116.681 115.700 0.151 0.000 2.565 218 S HA 0.628 5.097 4.470 -0.001 0.000 0.290 218 S C -1.574 173.207 174.600 0.301 0.000 1.150 218 S CA -0.586 57.669 58.200 0.092 0.000 1.058 218 S CB 1.610 64.847 63.200 0.061 0.000 1.032 218 S HN 0.866 nan 8.310 nan 0.000 0.510 219 Y N 1.541 121.944 120.300 0.171 0.000 2.345 219 Y HA 0.429 4.978 4.550 -0.002 0.000 0.331 219 Y C -0.887 175.136 175.900 0.206 0.000 0.959 219 Y CA -0.858 57.415 58.100 0.289 0.000 1.204 219 Y CB 1.191 39.913 38.460 0.438 0.000 1.135 219 Y HN 0.853 nan 8.280 nan 0.000 0.477 220 D N 4.484 124.747 120.400 -0.227 0.000 2.380 220 D HA 0.203 4.843 4.640 -0.001 0.000 0.230 220 D C -0.653 175.508 176.300 -0.231 0.000 1.154 220 D CA 0.003 53.925 54.000 -0.131 0.000 0.859 220 D CB 0.905 41.657 40.800 -0.080 0.000 1.045 220 D HN 0.473 nan 8.370 nan 0.000 0.495 221 T N 3.984 118.578 114.554 0.067 0.000 2.869 221 T HA 0.142 4.491 4.350 -0.001 0.000 0.295 221 T C 0.380 175.179 174.700 0.166 0.000 0.987 221 T CA -0.538 61.688 62.100 0.210 0.000 1.109 221 T CB 0.806 70.022 68.868 0.580 0.000 0.932 221 T HN 0.284 nan 8.240 nan 0.000 0.518 222 R N 2.216 122.776 120.500 0.099 0.000 2.296 222 R HA 0.135 4.475 4.340 -0.001 0.000 0.323 222 R C -0.305 176.110 176.300 0.191 0.000 1.067 222 R CA -0.202 55.950 56.100 0.086 0.000 0.946 222 R CB -0.594 29.697 30.300 -0.015 0.000 0.991 222 R HN 0.964 nan 8.270 nan 0.000 0.448 223 C N 5.747 125.189 119.300 0.236 0.000 3.514 223 C HA -0.170 4.290 4.460 -0.001 0.000 0.286 223 C C 1.417 176.629 174.990 0.369 0.000 1.302 223 C CA 0.179 59.389 59.018 0.320 0.000 2.239 223 C CB -2.986 25.004 27.740 0.418 0.000 1.429 223 C HN 1.020 nan 8.230 nan 0.000 0.565 224 F N 1.886 121.959 119.950 0.205 0.000 2.087 224 F HA -0.220 4.306 4.527 -0.001 0.000 0.299 224 F C 1.973 177.886 175.800 0.189 0.000 1.100 224 F CA 2.482 60.602 58.000 0.199 0.000 1.226 224 F CB -0.012 39.093 39.000 0.175 0.000 0.983 224 F HN 0.486 nan 8.300 nan 0.000 0.479 225 D N -0.350 120.304 120.400 0.422 0.000 2.133 225 D HA -0.179 4.460 4.640 -0.001 0.000 0.195 225 D C 2.445 178.811 176.300 0.110 0.000 0.997 225 D CA 1.770 55.936 54.000 0.278 0.000 0.840 225 D CB -0.574 40.389 40.800 0.271 0.000 0.947 225 D HN 0.269 nan 8.370 nan 0.000 0.452 226 S N -0.473 115.309 115.700 0.136 0.000 2.447 226 S HA -0.108 4.362 4.470 -0.001 0.000 0.233 226 S C 2.048 176.616 174.600 -0.053 0.000 1.006 226 S CA 1.407 59.583 58.200 -0.040 0.000 0.957 226 S CB -0.244 62.894 63.200 -0.104 0.000 0.773 226 S HN 0.534 nan 8.310 nan 0.000 0.507 227 T N -0.325 114.281 114.554 0.086 0.000 3.055 227 T HA 0.110 4.459 4.350 -0.001 0.000 0.265 227 T C 0.655 175.290 174.700 -0.108 0.000 1.111 227 T CA 0.058 62.197 62.100 0.064 0.000 1.118 227 T CB -0.475 68.384 68.868 -0.016 0.000 0.909 227 T HN 0.054 nan 8.240 nan 0.000 0.501 228 V N 4.088 123.894 119.914 -0.180 0.000 2.485 228 V HA 0.293 4.413 4.120 -0.001 0.000 0.287 228 V C 1.186 177.228 176.094 -0.087 0.000 1.022 228 V CA -0.156 62.056 62.300 -0.145 0.000 1.067 228 V CB -0.076 31.697 31.823 -0.083 0.000 0.967 228 V HN 0.724 nan 8.190 nan 0.000 0.479 229 T N 0.878 115.395 114.554 -0.062 0.000 2.897 229 T HA 0.299 4.648 4.350 -0.001 0.000 0.278 229 T C 1.051 175.733 174.700 -0.030 0.000 0.981 229 T CA -0.274 61.796 62.100 -0.049 0.000 0.973 229 T CB 1.433 70.278 68.868 -0.038 0.000 1.092 229 T HN 0.688 nan 8.240 nan 0.000 0.543 230 E N 0.332 120.516 120.200 -0.026 0.000 2.110 230 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 230 E C 1.936 178.536 176.600 -0.000 0.000 0.988 230 E CA 1.543 57.939 56.400 -0.007 0.000 0.804 230 E CB -0.227 29.469 29.700 -0.006 0.000 0.745 230 E HN 0.778 nan 8.360 nan 0.000 0.458 231 N N 0.542 119.236 118.700 -0.010 0.000 2.069 231 N HA -0.194 4.545 4.740 -0.001 0.000 0.191 231 N C 1.472 176.991 175.510 0.014 0.000 1.031 231 N CA 2.018 55.065 53.050 -0.005 0.000 0.852 231 N CB -0.058 38.412 38.487 -0.029 0.000 1.018 231 N HN 0.113 nan 8.380 nan 0.000 0.423 232 D N 0.143 120.551 120.400 0.012 0.000 2.117 232 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 232 D C 1.931 178.241 176.300 0.017 0.000 0.987 232 D CA 1.025 55.044 54.000 0.032 0.000 0.829 232 D CB -0.247 40.564 40.800 0.017 0.000 0.961 232 D HN 0.472 nan 8.370 nan 0.000 0.460 233 I N 0.450 121.031 120.570 0.019 0.000 2.439 233 I HA -0.157 4.012 4.170 -0.001 0.000 0.251 233 I C 2.410 178.541 176.117 0.022 0.000 1.139 233 I CA 0.765 62.084 61.300 0.033 0.000 1.438 233 I CB -0.047 37.995 38.000 0.069 0.000 1.085 233 I HN -0.115 nan 8.210 nan 0.000 0.427 234 R N 0.012 120.522 120.500 0.017 0.000 2.115 234 R HA -0.042 4.298 4.340 -0.001 0.000 0.226 234 R C 2.323 178.607 176.300 -0.027 0.000 1.100 234 R CA 0.827 56.933 56.100 0.009 0.000 0.980 234 R CB -0.264 30.044 30.300 0.013 0.000 0.875 234 R HN 0.186 nan 8.270 nan 0.000 0.445 235 V N 1.403 121.302 119.914 -0.025 0.000 2.358 235 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 235 V C 1.900 177.906 176.094 -0.147 0.000 1.047 235 V CA 1.775 64.048 62.300 -0.045 0.000 1.035 235 V CB -0.342 31.492 31.823 0.018 0.000 0.658 235 V HN 0.326 nan 8.190 nan 0.000 0.452 236 E N -0.338 119.745 120.200 -0.194 0.000 2.085 236 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 236 E C 2.342 178.467 176.600 -0.792 0.000 0.994 236 E CA 1.447 57.573 56.400 -0.456 0.000 0.801 236 E CB -0.149 29.339 29.700 -0.353 0.000 0.743 236 E HN 0.598 nan 8.360 nan 0.000 0.453 237 E N 0.430 120.399 120.200 -0.385 0.000 2.110 237 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 237 E C 2.115 178.645 176.600 -0.116 0.000 0.988 237 E CA 1.428 57.730 56.400 -0.163 0.000 0.804 237 E CB 0.033 29.774 29.700 0.069 0.000 0.745 237 E HN 0.234 nan 8.360 nan 0.000 0.458 238 S N 0.220 115.852 115.700 -0.114 0.000 2.419 238 S HA -0.127 4.343 4.470 -0.001 0.000 0.233 238 S C 2.022 176.573 174.600 -0.082 0.000 1.016 238 S CA 0.838 59.000 58.200 -0.064 0.000 0.974 238 S CB -0.452 62.718 63.200 -0.050 0.000 0.786 238 S HN 0.271 nan 8.310 nan 0.000 0.492 239 I N -0.069 120.393 120.570 -0.179 0.000 2.277 239 I HA -0.083 4.086 4.170 -0.001 0.000 0.243 239 I C 2.305 178.402 176.117 -0.034 0.000 1.094 239 I CA 1.112 62.326 61.300 -0.143 0.000 1.393 239 I CB -0.543 37.329 38.000 -0.213 0.000 1.078 239 I HN 0.196 nan 8.210 nan 0.000 0.417 240 Y N 1.313 121.613 120.300 -0.001 0.000 2.114 240 Y HA -0.254 4.296 4.550 -0.001 0.000 0.282 240 Y C 2.662 178.568 175.900 0.011 0.000 1.165 240 Y CA 0.775 58.879 58.100 0.005 0.000 1.148 240 Y CB -1.191 37.287 38.460 0.030 0.000 0.972 240 Y HN 0.235 nan 8.280 nan 0.000 0.504 241 Q N -1.134 118.764 119.800 0.163 0.000 2.439 241 Q HA -0.128 4.212 4.340 -0.001 0.000 0.211 241 Q C 2.303 178.338 176.000 0.059 0.000 0.978 241 Q CA 0.904 56.765 55.803 0.097 0.000 0.897 241 Q CB -0.831 27.947 28.738 0.068 0.000 0.956 241 Q HN 0.532 nan 8.270 nan 0.000 0.483 242 C N 0.042 119.370 119.300 0.046 0.000 2.446 242 C HA -0.024 4.435 4.460 -0.001 0.000 0.279 242 C C 1.568 176.575 174.990 0.029 0.000 1.366 242 C CA -0.676 58.356 59.018 0.024 0.000 1.763 242 C CB -0.591 27.152 27.740 0.006 0.000 1.929 242 C HN 0.420 nan 8.230 nan 0.000 0.509 243 C N 1.928 121.255 119.300 0.045 0.000 2.727 243 C HA 0.110 4.570 4.460 -0.001 0.000 0.401 243 C C 0.563 175.573 174.990 0.032 0.000 1.294 243 C CA -0.270 58.769 59.018 0.036 0.000 2.134 243 C CB -0.260 27.508 27.740 0.046 0.000 2.724 243 C HN 0.509 nan 8.230 nan 0.000 0.677 244 D N 1.741 122.155 120.400 0.024 0.000 2.338 244 D HA 0.433 5.073 4.640 -0.001 0.000 0.255 244 D C -0.650 175.668 176.300 0.030 0.000 1.237 244 D CA 0.380 54.394 54.000 0.023 0.000 0.883 244 D CB 0.037 40.846 40.800 0.016 0.000 1.087 244 D HN 0.404 nan 8.370 nan 0.000 0.485 245 L N 2.053 123.298 121.223 0.036 0.000 2.371 245 L HA 0.629 4.968 4.340 -0.001 0.000 0.262 245 L C 0.276 177.174 176.870 0.048 0.000 1.006 245 L CA -1.420 53.447 54.840 0.046 0.000 0.818 245 L CB 1.879 43.972 42.059 0.057 0.000 1.354 245 L HN 0.338 nan 8.230 nan 0.000 0.415 246 A N 1.898 124.752 122.820 0.057 0.000 2.462 246 A HA 0.363 4.683 4.320 -0.001 0.000 0.243 246 A C -1.826 175.798 177.584 0.068 0.000 1.076 246 A CA -0.863 51.211 52.037 0.061 0.000 0.773 246 A CB -0.046 18.997 19.000 0.073 0.000 1.010 246 A HN 0.627 nan 8.150 nan 0.000 0.493 247 P HA -0.201 nan 4.420 nan 0.000 0.216 247 P C 1.199 178.534 177.300 0.059 0.000 1.154 247 P CA 1.754 64.883 63.100 0.048 0.000 0.865 247 P CB 0.207 31.931 31.700 0.039 0.000 0.789 248 E N -1.073 119.186 120.200 0.098 0.000 2.153 248 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 248 E C 2.016 178.706 176.600 0.150 0.000 0.988 248 E CA 0.988 57.471 56.400 0.138 0.000 0.811 248 E CB -0.399 29.471 29.700 0.285 0.000 0.746 248 E HN 0.124 nan 8.360 nan 0.000 0.466 249 A N 1.210 124.139 122.820 0.181 0.000 1.898 249 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 249 A C 2.023 179.659 177.584 0.087 0.000 1.181 249 A CA 1.188 53.334 52.037 0.181 0.000 0.620 249 A CB -0.340 18.750 19.000 0.150 0.000 0.819 249 A HN 0.100 nan 8.150 nan 0.000 0.442 250 R N -1.014 119.524 120.500 0.062 0.000 2.083 250 R HA -0.209 4.130 4.340 -0.001 0.000 0.237 250 R C 2.525 178.828 176.300 0.004 0.000 1.137 250 R CA 1.809 57.934 56.100 0.042 0.000 0.951 250 R CB -0.335 29.987 30.300 0.036 0.000 0.851 250 R HN 0.668 nan 8.270 nan 0.000 0.434 251 Q N 0.734 120.515 119.800 -0.030 0.000 2.050 251 Q HA -0.119 4.221 4.340 -0.001 0.000 0.202 251 Q C 1.981 177.888 176.000 -0.154 0.000 0.980 251 Q CA 2.106 57.857 55.803 -0.087 0.000 0.840 251 Q CB -0.294 28.376 28.738 -0.112 0.000 0.898 251 Q HN 0.338 nan 8.270 nan 0.000 0.424 252 A N 0.215 122.896 122.820 -0.231 0.000 1.908 252 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 252 A C 2.172 179.663 177.584 -0.154 0.000 1.181 252 A CA 1.621 53.449 52.037 -0.349 0.000 0.627 252 A CB -0.814 17.852 19.000 -0.556 0.000 0.818 252 A HN 0.506 nan 8.150 nan 0.000 0.445 253 I N -0.505 120.044 120.570 -0.034 0.000 2.226 253 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 253 I C 2.563 178.711 176.117 0.051 0.000 1.100 253 I CA 1.866 63.199 61.300 0.054 0.000 1.374 253 I CB -0.209 37.859 38.000 0.113 0.000 1.057 253 I HN 0.417 nan 8.210 nan 0.000 0.413 254 K N 0.422 120.830 120.400 0.015 0.000 2.057 254 K HA -0.212 4.108 4.320 -0.001 0.000 0.207 254 K C 2.332 178.908 176.600 -0.039 0.000 1.049 254 K CA 1.876 58.169 56.287 0.009 0.000 0.931 254 K CB -0.114 32.381 32.500 -0.008 0.000 0.714 254 K HN 0.114 nan 8.250 nan 0.000 0.440 255 S N 0.656 116.299 115.700 -0.096 0.000 2.368 255 S HA -0.049 4.420 4.470 -0.001 0.000 0.224 255 S C 1.953 176.449 174.600 -0.173 0.000 1.029 255 S CA 0.935 59.055 58.200 -0.133 0.000 0.988 255 S CB -0.206 62.885 63.200 -0.181 0.000 0.838 255 S HN 0.348 nan 8.310 nan 0.000 0.462 256 L N 0.714 121.799 121.223 -0.229 0.000 2.083 256 L HA -0.101 4.239 4.340 -0.001 0.000 0.209 256 L C 2.735 179.289 176.870 -0.527 0.000 1.083 256 L CA 1.483 56.057 54.840 -0.443 0.000 0.752 256 L CB -0.964 40.779 42.059 -0.526 0.000 0.899 256 L HN 0.327 nan 8.230 nan 0.000 0.433 257 T N -0.958 113.486 114.554 -0.184 0.000 2.674 257 T HA -0.150 4.199 4.350 -0.001 0.000 0.265 257 T C 1.792 176.495 174.700 0.005 0.000 1.039 257 T CA 1.196 63.330 62.100 0.056 0.000 1.150 257 T CB -0.099 68.884 68.868 0.191 0.000 0.864 257 T HN 0.298 nan 8.240 nan 0.000 0.427 258 E N 1.198 121.383 120.200 -0.025 0.000 2.072 258 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 258 E C 2.368 178.950 176.600 -0.031 0.000 0.985 258 E CA 1.007 57.397 56.400 -0.017 0.000 0.801 258 E CB -0.162 29.524 29.700 -0.023 0.000 0.750 258 E HN 0.489 nan 8.360 nan 0.000 0.452 259 R N -0.447 120.006 120.500 -0.079 0.000 2.173 259 R HA 0.090 4.430 4.340 -0.001 0.000 0.208 259 R C 1.940 178.184 176.300 -0.095 0.000 1.035 259 R CA 0.405 56.459 56.100 -0.077 0.000 1.004 259 R CB 0.190 30.433 30.300 -0.095 0.000 0.917 259 R HN 0.057 nan 8.270 nan 0.000 0.462 260 L N -2.095 119.031 121.223 -0.161 0.000 2.691 260 L HA 0.183 4.522 4.340 -0.001 0.000 0.185 260 L C 1.372 178.248 176.870 0.010 0.000 1.081 260 L CA 0.709 55.466 54.840 -0.138 0.000 0.865 260 L CB -0.347 41.559 42.059 -0.255 0.000 1.370 260 L HN -0.145 nan 8.230 nan 0.000 0.488 261 Y N 0.714 121.032 120.300 0.029 0.000 2.165 261 Y HA -0.116 4.434 4.550 -0.001 0.000 0.286 261 Y C 2.590 178.500 175.900 0.016 0.000 1.155 261 Y CA 1.552 59.678 58.100 0.043 0.000 1.164 261 Y CB -1.019 37.492 38.460 0.085 0.000 0.978 261 Y HN 0.157 nan 8.280 nan 0.000 0.513 262 I N -1.095 119.570 120.570 0.159 0.000 2.493 262 I HA -0.006 4.163 4.170 -0.001 0.000 0.254 262 I C 1.201 177.331 176.117 0.022 0.000 1.160 262 I CA 1.173 62.520 61.300 0.078 0.000 1.445 262 I CB -0.396 37.641 38.000 0.062 0.000 1.086 262 I HN 0.293 nan 8.210 nan 0.000 0.433 263 G N -0.770 108.023 108.800 -0.012 0.000 2.320 263 G HA2 0.481 4.441 3.960 -0.001 0.000 0.297 263 G HA3 0.481 4.441 3.960 -0.001 0.000 0.297 263 G C -1.048 173.694 174.900 -0.264 0.000 1.344 263 G CA -0.126 44.894 45.100 -0.133 0.000 0.851 263 G HN 0.373 nan 8.290 nan 0.000 0.567 264 G N -0.842 107.508 108.800 -0.750 0.000 2.328 264 G HA2 0.706 4.665 3.960 -0.001 0.000 0.299 264 G HA3 0.706 4.665 3.960 -0.001 0.000 0.299 264 G C -3.449 170.839 174.900 -1.021 0.000 1.435 264 G CA 0.077 44.721 45.100 -0.758 0.000 0.865 264 G HN 0.767 nan 8.290 nan 0.000 0.601 265 P HA 0.431 nan 4.420 nan 0.000 0.272 265 P C -0.563 176.648 177.300 -0.149 0.000 1.223 265 P CA -0.128 62.861 63.100 -0.185 0.000 0.784 265 P CB 1.196 32.921 31.700 0.042 0.000 0.923 266 L N 2.125 123.307 121.223 -0.069 0.000 2.313 266 L HA 0.453 4.792 4.340 -0.001 0.000 0.283 266 L C 0.450 177.326 176.870 0.010 0.000 1.013 266 L CA -0.241 54.585 54.840 -0.024 0.000 0.816 266 L CB 1.675 43.760 42.059 0.043 0.000 1.236 266 L HN 0.275 nan 8.230 nan 0.000 0.419 267 T N 1.411 115.948 114.554 -0.029 0.000 2.807 267 T HA 0.345 4.694 4.350 -0.001 0.000 0.279 267 T C -0.201 174.479 174.700 -0.033 0.000 0.993 267 T CA -0.847 61.238 62.100 -0.025 0.000 0.970 267 T CB 1.468 70.304 68.868 -0.053 0.000 0.950 267 T HN 0.640 nan 8.240 nan 0.000 0.441 268 N N 0.701 119.399 118.700 -0.003 0.000 2.364 268 N HA 0.125 4.864 4.740 -0.001 0.000 0.264 268 N C 1.401 176.901 175.510 -0.017 0.000 1.263 268 N CA -0.403 52.646 53.050 -0.002 0.000 0.959 268 N CB 0.148 38.644 38.487 0.015 0.000 1.204 268 N HN 0.459 nan 8.380 nan 0.000 0.550 269 S N -1.291 114.409 115.700 -0.001 0.000 2.500 269 S HA -0.095 4.375 4.470 -0.001 0.000 0.239 269 S C 0.980 175.576 174.600 -0.008 0.000 0.989 269 S CA 0.674 58.875 58.200 0.002 0.000 0.951 269 S CB -0.431 62.785 63.200 0.026 0.000 0.759 269 S HN 0.629 nan 8.310 nan 0.000 0.523 270 K N 0.380 120.777 120.400 -0.006 0.000 2.393 270 K HA 0.269 4.589 4.320 -0.001 0.000 0.193 270 K C 1.231 177.822 176.600 -0.015 0.000 1.026 270 K CA 0.402 56.685 56.287 -0.008 0.000 1.064 270 K CB 0.066 32.566 32.500 -0.001 0.000 0.833 270 K HN 0.534 nan 8.250 nan 0.000 0.521 271 G N 1.805 110.593 108.800 -0.021 0.000 2.157 271 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.239 271 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.239 271 G C -0.251 174.643 174.900 -0.009 0.000 0.982 271 G CA -0.185 44.900 45.100 -0.025 0.000 0.650 271 G HN 0.318 nan 8.290 nan 0.000 0.527 272 Q N 0.075 119.876 119.800 0.002 0.000 2.230 272 Q HA 0.347 4.687 4.340 -0.001 0.000 0.248 272 Q C 0.317 176.334 176.000 0.029 0.000 0.915 272 Q CA -0.573 55.240 55.803 0.017 0.000 0.900 272 Q CB 1.055 29.806 28.738 0.022 0.000 1.229 272 Q HN 0.392 nan 8.270 nan 0.000 0.439 273 N N 1.301 120.025 118.700 0.040 0.000 2.420 273 N HA 0.028 4.767 4.740 -0.001 0.000 0.262 273 N C -0.206 175.358 175.510 0.091 0.000 1.144 273 N CA -0.415 52.669 53.050 0.058 0.000 0.952 273 N CB 0.566 39.089 38.487 0.060 0.000 1.081 273 N HN 0.593 nan 8.380 nan 0.000 0.480 274 C N 2.956 122.329 119.300 0.121 0.000 2.634 274 C HA 0.398 4.857 4.460 -0.001 0.000 0.268 274 C C 1.233 176.403 174.990 0.299 0.000 1.322 274 C CA 0.444 59.590 59.018 0.214 0.000 1.737 274 C CB -1.116 26.775 27.740 0.252 0.000 1.976 274 C HN 0.964 nan 8.230 nan 0.000 0.547 275 G N -1.331 107.568 108.800 0.166 0.000 2.334 275 G HA2 0.273 4.232 3.960 -0.001 0.000 0.249 275 G HA3 0.273 4.232 3.960 -0.001 0.000 0.249 275 G C -2.114 172.817 174.900 0.052 0.000 1.327 275 G CA -0.464 44.686 45.100 0.083 0.000 0.979 275 G HN 0.018 nan 8.290 nan 0.000 0.471 276 Y N 0.723 120.906 120.300 -0.195 0.000 2.492 276 Y HA 0.766 5.315 4.550 -0.001 0.000 0.346 276 Y C 0.115 175.887 175.900 -0.213 0.000 0.997 276 Y CA -0.858 57.148 58.100 -0.156 0.000 1.025 276 Y CB 1.987 40.368 38.460 -0.131 0.000 1.263 276 Y HN 0.704 nan 8.280 nan 0.000 0.454 277 R N 4.659 124.888 120.500 -0.452 0.000 2.407 277 R HA 0.550 4.890 4.340 -0.001 0.000 0.303 277 R C -0.681 175.411 176.300 -0.348 0.000 0.981 277 R CA -0.540 55.309 56.100 -0.418 0.000 0.905 277 R CB 0.895 31.022 30.300 -0.289 0.000 1.099 277 R HN 0.924 nan 8.270 nan 0.000 0.459 278 R N 3.114 123.397 120.500 -0.362 0.000 2.642 278 R HA 0.203 4.543 4.340 -0.001 0.000 0.435 278 R C -0.528 175.628 176.300 -0.240 0.000 1.046 278 R CA -0.305 55.683 56.100 -0.186 0.000 1.103 278 R CB 0.493 30.738 30.300 -0.092 0.000 1.425 278 R HN 0.785 nan 8.270 nan 0.000 0.586 279 C N -1.641 117.462 119.300 -0.328 0.000 3.308 279 C HA 0.636 5.095 4.460 -0.001 0.000 0.360 279 C C -0.104 174.811 174.990 -0.126 0.000 1.695 279 C CA -1.479 57.392 59.018 -0.246 0.000 1.366 279 C CB 1.181 28.705 27.740 -0.361 0.000 2.121 279 C HN 0.344 nan 8.230 nan 0.000 0.442 280 R N 1.222 121.698 120.500 -0.040 0.000 2.522 280 R HA 0.479 4.818 4.340 -0.001 0.000 0.284 280 R C 0.029 176.380 176.300 0.084 0.000 1.032 280 R CA 0.912 57.043 56.100 0.052 0.000 1.049 280 R CB -0.106 30.266 30.300 0.121 0.000 0.956 280 R HN 1.166 nan 8.270 nan 0.000 0.422 281 A N 3.596 126.482 122.820 0.110 0.000 2.362 281 A HA 0.231 4.551 4.320 -0.001 0.000 0.276 281 A C 0.976 178.661 177.584 0.168 0.000 1.153 281 A CA 0.060 52.186 52.037 0.148 0.000 0.813 281 A CB 0.451 19.551 19.000 0.167 0.000 1.081 281 A HN 1.019 nan 8.150 nan 0.000 0.507 282 S N 2.035 117.851 115.700 0.193 0.000 2.489 282 S HA 0.081 4.551 4.470 -0.001 0.000 0.228 282 S C 1.045 175.750 174.600 0.174 0.000 0.995 282 S CA 0.753 59.064 58.200 0.185 0.000 0.934 282 S CB 0.059 63.376 63.200 0.195 0.000 0.771 282 S HN 1.276 nan 8.310 nan 0.000 0.522 283 G N 1.866 110.791 108.800 0.207 0.000 4.644 283 G HA2 0.530 4.489 3.960 -0.001 0.000 0.307 283 G HA3 0.530 4.489 3.960 -0.001 0.000 0.307 283 G C -0.174 174.857 174.900 0.217 0.000 1.331 283 G CA -0.158 45.066 45.100 0.208 0.000 1.059 283 G HN 0.538 nan 8.290 nan 0.000 0.590 284 V N -2.297 117.729 119.914 0.186 0.000 3.103 284 V HA 0.586 4.705 4.120 -0.001 0.000 0.318 284 V C 1.414 177.594 176.094 0.143 0.000 1.114 284 V CA -0.956 61.471 62.300 0.211 0.000 1.020 284 V CB 1.675 33.677 31.823 0.299 0.000 1.085 284 V HN 0.082 nan 8.190 nan 0.000 0.446 285 L N 2.195 123.516 121.223 0.165 0.000 2.046 285 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 285 L C 2.342 179.238 176.870 0.042 0.000 1.077 285 L CA 3.056 57.975 54.840 0.131 0.000 0.747 285 L CB -0.766 41.393 42.059 0.166 0.000 0.896 285 L HN 1.090 nan 8.230 nan 0.000 0.432 286 T N -5.412 109.087 114.554 -0.092 0.000 3.194 286 T HA -0.013 4.336 4.350 -0.001 0.000 0.251 286 T C 1.526 176.170 174.700 -0.094 0.000 1.132 286 T CA 0.754 62.745 62.100 -0.182 0.000 1.028 286 T CB -0.826 67.766 68.868 -0.460 0.000 0.976 286 T HN 0.302 nan 8.240 nan 0.000 0.535 287 T N 1.788 116.325 114.554 -0.028 0.000 2.652 287 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 287 T C 2.207 176.937 174.700 0.051 0.000 1.039 287 T CA 1.707 63.829 62.100 0.035 0.000 1.153 287 T CB -0.614 68.301 68.868 0.077 0.000 0.863 287 T HN 0.538 nan 8.240 nan 0.000 0.428 288 S N -0.242 115.466 115.700 0.015 0.000 2.345 288 S HA -0.143 4.326 4.470 -0.001 0.000 0.220 288 S C 2.448 177.080 174.600 0.054 0.000 1.031 288 S CA 1.349 59.550 58.200 0.002 0.000 0.996 288 S CB -0.931 62.159 63.200 -0.183 0.000 0.882 288 S HN 0.668 nan 8.310 nan 0.000 0.445 289 C N 1.290 120.594 119.300 0.007 0.000 2.429 289 C HA 0.091 4.550 4.460 -0.001 0.000 0.277 289 C C 2.797 177.847 174.990 0.100 0.000 1.262 289 C CA 1.127 60.168 59.018 0.038 0.000 1.733 289 C CB -1.781 25.949 27.740 -0.016 0.000 2.010 289 C HN 0.712 nan 8.230 nan 0.000 0.483 290 G N 0.351 109.220 108.800 0.115 0.000 2.402 290 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.216 290 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.216 290 G C 1.523 176.525 174.900 0.170 0.000 1.162 290 G CA 0.963 46.145 45.100 0.136 0.000 0.777 290 G HN 0.576 nan 8.290 nan 0.000 0.539 291 N N 0.490 119.299 118.700 0.181 0.000 2.120 291 N HA -0.082 4.658 4.740 -0.001 0.000 0.188 291 N C 2.407 177.982 175.510 0.108 0.000 1.024 291 N CA 1.615 54.794 53.050 0.216 0.000 0.852 291 N CB -0.718 37.789 38.487 0.035 0.000 1.003 291 N HN 0.240 nan 8.380 nan 0.000 0.424 292 T N 1.811 116.428 114.554 0.105 0.000 2.674 292 T HA -0.029 4.320 4.350 -0.001 0.000 0.265 292 T C 2.141 176.925 174.700 0.140 0.000 1.039 292 T CA 0.763 62.933 62.100 0.117 0.000 1.150 292 T CB -0.372 68.622 68.868 0.210 0.000 0.864 292 T HN 0.129 nan 8.240 nan 0.000 0.427 293 L N 0.637 121.923 121.223 0.106 0.000 2.012 293 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 293 L C 2.956 179.923 176.870 0.162 0.000 1.073 293 L CA 1.353 56.246 54.840 0.088 0.000 0.748 293 L CB -1.108 40.962 42.059 0.020 0.000 0.891 293 L HN 0.291 nan 8.230 nan 0.000 0.431 294 T N -1.411 113.258 114.554 0.192 0.000 2.777 294 T HA -0.223 4.126 4.350 -0.001 0.000 0.266 294 T C 2.008 176.902 174.700 0.324 0.000 1.040 294 T CA 1.443 63.686 62.100 0.237 0.000 1.141 294 T CB -0.414 68.624 68.868 0.283 0.000 0.868 294 T HN 0.473 nan 8.240 nan 0.000 0.444 295 C N 0.623 120.170 119.300 0.411 0.000 2.446 295 C HA -0.061 4.398 4.460 -0.001 0.000 0.277 295 C C 2.392 177.535 174.990 0.255 0.000 1.275 295 C CA 0.421 59.669 59.018 0.383 0.000 1.727 295 C CB -1.392 26.447 27.740 0.165 0.000 2.010 295 C HN 0.656 nan 8.230 nan 0.000 0.486 296 Y N 1.087 121.445 120.300 0.096 0.000 2.181 296 Y HA -0.091 4.458 4.550 -0.000 0.000 0.288 296 Y C 2.139 178.052 175.900 0.022 0.000 1.146 296 Y CA 2.047 60.178 58.100 0.053 0.000 1.164 296 Y CB -0.556 37.918 38.460 0.024 0.000 0.982 296 Y HN 0.345 nan 8.280 nan 0.000 0.515 297 L N 1.037 122.310 121.223 0.083 0.000 1.994 297 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 297 L C 2.136 178.900 176.870 -0.178 0.000 1.071 297 L CA 2.021 56.792 54.840 -0.115 0.000 0.745 297 L CB -0.898 41.080 42.059 -0.135 0.000 0.892 297 L HN 0.126 nan 8.230 nan 0.000 0.431 298 K N -0.329 120.047 120.400 -0.040 0.000 2.026 298 K HA -0.111 4.209 4.320 -0.001 0.000 0.208 298 K C 2.102 178.717 176.600 0.025 0.000 1.048 298 K CA 1.444 57.734 56.287 0.005 0.000 0.929 298 K CB -0.496 32.099 32.500 0.158 0.000 0.713 298 K HN 0.506 nan 8.250 nan 0.000 0.439 299 A N 1.214 124.041 122.820 0.012 0.000 1.902 299 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 299 A C 2.258 179.859 177.584 0.029 0.000 1.181 299 A CA 1.892 53.962 52.037 0.056 0.000 0.623 299 A CB -0.585 18.510 19.000 0.157 0.000 0.818 299 A HN 0.185 nan 8.150 nan 0.000 0.443 300 S N -0.045 115.548 115.700 -0.178 0.000 2.356 300 S HA -0.076 4.393 4.470 -0.001 0.000 0.223 300 S C 2.314 176.856 174.600 -0.096 0.000 1.032 300 S CA 1.291 59.355 58.200 -0.227 0.000 1.005 300 S CB -0.506 62.397 63.200 -0.495 0.000 0.867 300 S HN 0.807 nan 8.310 nan 0.000 0.449 301 A N 1.531 124.306 122.820 -0.076 0.000 1.902 301 A HA 0.137 4.456 4.320 -0.001 0.000 0.217 301 A C 2.355 180.010 177.584 0.118 0.000 1.181 301 A CA 1.664 53.725 52.037 0.040 0.000 0.623 301 A CB -1.068 17.938 19.000 0.010 0.000 0.818 301 A HN 0.518 nan 8.150 nan 0.000 0.443 302 A N -0.983 121.903 122.820 0.111 0.000 1.972 302 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 302 A C 2.375 179.975 177.584 0.027 0.000 1.169 302 A CA 1.675 53.625 52.037 -0.145 0.000 0.635 302 A CB -1.401 17.085 19.000 -0.857 0.000 0.810 302 A HN 0.956 nan 8.150 nan 0.000 0.446 303 c N -0.072 118.654 118.600 0.210 0.000 2.425 303 c HA -0.061 4.508 4.570 -0.001 0.000 0.277 303 c C 2.804 176.918 174.090 0.040 0.000 1.280 303 c CA 1.287 57.773 56.329 0.262 0.000 1.744 303 c CB -1.268 41.346 42.510 0.174 0.000 1.989 303 c HN 0.636 nan 8.230 nan 0.000 0.491 304 R N 0.934 121.363 120.500 -0.119 0.000 2.066 304 R HA -0.003 4.337 4.340 -0.001 0.000 0.232 304 R C 2.648 178.680 176.300 -0.445 0.000 1.131 304 R CA 1.542 57.425 56.100 -0.362 0.000 0.955 304 R CB -0.707 29.206 30.300 -0.645 0.000 0.851 304 R HN 0.595 nan 8.270 nan 0.000 0.432 305 A N 1.632 124.236 122.820 -0.360 0.000 1.892 305 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 305 A C 2.288 179.862 177.584 -0.017 0.000 1.188 305 A CA 1.933 53.924 52.037 -0.077 0.000 0.631 305 A CB -0.697 18.314 19.000 0.018 0.000 0.822 305 A HN 0.415 nan 8.150 nan 0.000 0.447 306 A N -1.621 121.208 122.820 0.014 0.000 2.235 306 A HA 0.236 4.555 4.320 -0.001 0.000 0.208 306 A C 1.027 178.639 177.584 0.047 0.000 1.172 306 A CA 0.992 53.068 52.037 0.064 0.000 0.786 306 A CB -0.516 18.591 19.000 0.179 0.000 0.804 306 A HN 0.539 nan 8.150 nan 0.000 0.479 307 K N -1.754 118.655 120.400 0.014 0.000 3.071 307 K HA -0.164 4.156 4.320 -0.001 0.000 0.265 307 K C -0.824 175.788 176.600 0.021 0.000 1.060 307 K CA 0.226 56.518 56.287 0.009 0.000 0.767 307 K CB -1.811 30.699 32.500 0.016 0.000 1.241 307 K HN 0.352 nan 8.250 nan 0.000 0.486 308 L N 1.593 122.840 121.223 0.040 0.000 2.490 308 L HA -0.005 4.334 4.340 -0.001 0.000 0.274 308 L C 0.934 177.813 176.870 0.015 0.000 1.201 308 L CA 0.885 55.748 54.840 0.039 0.000 0.869 308 L CB 0.551 42.650 42.059 0.067 0.000 1.123 308 L HN 0.106 nan 8.230 nan 0.000 0.484 309 Q N 2.852 122.655 119.800 0.005 0.000 2.323 309 Q HA 0.062 4.401 4.340 -0.001 0.000 0.257 309 Q C -0.173 175.816 176.000 -0.018 0.000 1.022 309 Q CA -0.136 55.663 55.803 -0.008 0.000 0.919 309 Q CB 0.371 29.101 28.738 -0.014 0.000 1.220 309 Q HN 0.543 nan 8.270 nan 0.000 0.427 310 D N 1.310 121.701 120.400 -0.016 0.000 2.803 310 D HA -0.192 4.447 4.640 -0.001 0.000 0.233 310 D C -0.637 175.647 176.300 -0.027 0.000 1.182 310 D CA 0.342 54.330 54.000 -0.021 0.000 0.726 310 D CB -0.913 39.867 40.800 -0.034 0.000 0.987 310 D HN 0.628 nan 8.370 nan 0.000 0.412 311 c N 0.712 119.303 118.600 -0.015 0.000 2.566 311 c HA 0.704 5.273 4.570 -0.001 0.000 0.393 311 c C 0.740 174.823 174.090 -0.013 0.000 1.309 311 c CA -0.688 55.626 56.329 -0.025 0.000 1.801 311 c CB 0.365 42.869 42.510 -0.010 0.000 2.493 311 c HN 0.456 nan 8.230 nan 0.000 0.575 312 T N 6.210 120.751 114.554 -0.023 0.000 2.797 312 T HA 0.582 4.932 4.350 -0.001 0.000 0.279 312 T C -0.120 174.603 174.700 0.039 0.000 0.991 312 T CA -0.126 61.994 62.100 0.034 0.000 0.979 312 T CB 1.089 69.961 68.868 0.007 0.000 0.943 312 T HN 0.767 nan 8.240 nan 0.000 0.444 313 M N 2.892 122.565 119.600 0.122 0.000 2.664 313 M HA 0.657 5.136 4.480 -0.001 0.000 0.314 313 M C -1.315 175.111 176.300 0.210 0.000 1.200 313 M CA -1.090 54.275 55.300 0.108 0.000 0.916 313 M CB 1.994 34.650 32.600 0.094 0.000 1.717 313 M HN 0.309 nan 8.290 nan 0.000 0.470 314 L N 2.353 123.658 121.223 0.136 0.000 2.404 314 L HA 0.686 5.025 4.340 -0.001 0.000 0.272 314 L C -1.648 175.222 176.870 0.000 0.000 0.980 314 L CA -0.488 54.418 54.840 0.110 0.000 0.836 314 L CB 1.782 43.946 42.059 0.174 0.000 1.238 314 L HN 0.479 nan 8.230 nan 0.000 0.408 315 V N 4.418 124.300 119.914 -0.053 0.000 2.540 315 V HA 0.589 4.709 4.120 -0.001 0.000 0.302 315 V C -0.716 175.178 176.094 -0.333 0.000 1.035 315 V CA -0.603 61.640 62.300 -0.095 0.000 0.873 315 V CB 1.941 33.803 31.823 0.065 0.000 0.992 315 V HN 0.793 nan 8.190 nan 0.000 0.428 316 N N 3.653 122.100 118.700 -0.421 0.000 2.664 316 N HA 0.614 5.353 4.740 -0.001 0.000 0.257 316 N C 0.539 175.867 175.510 -0.304 0.000 1.108 316 N CA 0.564 53.094 53.050 -0.868 0.000 0.822 316 N CB 1.695 39.576 38.487 -1.009 0.000 1.199 316 N HN 1.062 nan 8.380 nan 0.000 0.529 317 G N 2.296 111.093 108.800 -0.005 0.000 2.591 317 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.298 317 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.298 317 G C 0.505 175.256 174.900 -0.248 0.000 1.195 317 G CA 0.703 45.820 45.100 0.028 0.000 0.989 317 G HN 0.610 nan 8.290 nan 0.000 0.551 318 D N 1.270 121.439 120.400 -0.385 0.000 2.340 318 D HA 0.081 4.721 4.640 -0.001 0.000 0.220 318 D C 0.374 176.518 176.300 -0.259 0.000 1.039 318 D CA 0.786 54.353 54.000 -0.721 0.000 0.866 318 D CB -0.141 40.210 40.800 -0.749 0.000 0.913 318 D HN 0.428 nan 8.370 nan 0.000 0.523 319 D N 0.652 120.966 120.400 -0.143 0.000 2.277 319 D HA 0.298 4.938 4.640 -0.001 0.000 0.249 319 D C -0.943 175.331 176.300 -0.043 0.000 1.134 319 D CA -0.487 53.477 54.000 -0.059 0.000 0.863 319 D CB 1.197 41.959 40.800 -0.064 0.000 1.143 319 D HN 0.062 nan 8.370 nan 0.000 0.458 320 L N 4.881 126.126 121.223 0.036 0.000 2.408 320 L HA 0.539 4.879 4.340 -0.001 0.000 0.268 320 L C -1.813 175.064 176.870 0.011 0.000 0.986 320 L CA -0.688 54.183 54.840 0.052 0.000 0.820 320 L CB 1.965 44.123 42.059 0.164 0.000 1.303 320 L HN 0.146 nan 8.230 nan 0.000 0.411 321 V N 5.663 125.539 119.914 -0.065 0.000 2.709 321 V HA 0.808 4.927 4.120 -0.001 0.000 0.308 321 V C -1.476 174.456 176.094 -0.270 0.000 1.062 321 V CA -0.351 61.851 62.300 -0.163 0.000 0.901 321 V CB 2.420 34.188 31.823 -0.092 0.000 1.003 321 V HN 0.610 nan 8.190 nan 0.000 0.425 322 V N 7.550 127.116 119.914 -0.580 0.000 2.588 322 V HA 0.587 4.707 4.120 -0.001 0.000 0.304 322 V C -0.438 175.398 176.094 -0.429 0.000 1.042 322 V CA -0.452 61.491 62.300 -0.595 0.000 0.877 322 V CB 1.839 33.030 31.823 -1.054 0.000 0.996 322 V HN 0.742 nan 8.190 nan 0.000 0.425 323 I N 5.073 125.526 120.570 -0.194 0.000 2.406 323 I HA 0.682 4.852 4.170 -0.001 0.000 0.290 323 I C 0.041 176.096 176.117 -0.104 0.000 0.999 323 I CA -0.304 60.942 61.300 -0.089 0.000 1.124 323 I CB 1.573 39.569 38.000 -0.007 0.000 1.289 323 I HN 0.891 nan 8.210 nan 0.000 0.441 324 C N 2.652 121.893 119.300 -0.098 0.000 3.321 324 C HA 0.590 5.050 4.460 -0.001 0.000 0.363 324 C C -0.588 174.333 174.990 -0.115 0.000 1.705 324 C CA -0.870 58.097 59.018 -0.084 0.000 1.298 324 C CB 1.793 29.516 27.740 -0.029 0.000 2.086 324 C HN 0.597 nan 8.230 nan 0.000 0.438 325 E N 1.799 121.951 120.200 -0.080 0.000 2.229 325 E HA 0.360 4.710 4.350 -0.001 0.000 0.283 325 E C -0.016 176.560 176.600 -0.040 0.000 1.030 325 E CA 0.453 56.803 56.400 -0.083 0.000 0.836 325 E CB 1.761 31.424 29.700 -0.062 0.000 1.068 325 E HN 0.710 nan 8.360 nan 0.000 0.401 326 S N 1.638 117.321 115.700 -0.028 0.000 2.592 326 S HA 0.377 4.847 4.470 -0.001 0.000 0.271 326 S C 0.379 174.988 174.600 0.016 0.000 1.326 326 S CA 0.184 58.411 58.200 0.045 0.000 1.024 326 S CB 0.726 64.006 63.200 0.133 0.000 0.921 326 S HN 0.519 nan 8.310 nan 0.000 0.527 327 A N 2.367 125.204 122.820 0.027 0.000 2.609 327 A HA 0.672 4.991 4.320 -0.001 0.000 0.286 327 A C 0.730 178.314 177.584 -0.001 0.000 1.138 327 A CA 0.254 52.294 52.037 0.004 0.000 0.960 327 A CB -0.575 18.429 19.000 0.005 0.000 1.208 327 A HN 1.914 nan 8.150 nan 0.000 0.541 328 G N -1.134 107.667 108.800 0.001 0.000 2.539 328 G HA2 0.136 4.096 3.960 -0.001 0.000 0.686 328 G HA3 0.136 4.096 3.960 -0.001 0.000 0.686 328 G C 0.567 175.469 174.900 0.004 0.000 1.258 328 G CA 0.199 45.278 45.100 -0.035 0.000 0.846 328 G HN 1.093 nan 8.290 nan 0.000 0.647 329 T N -1.791 112.739 114.554 -0.040 0.000 2.720 329 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 329 T C 2.006 176.736 174.700 0.050 0.000 1.037 329 T CA 2.205 64.331 62.100 0.043 0.000 1.144 329 T CB -0.272 68.588 68.868 -0.012 0.000 0.864 329 T HN 0.623 nan 8.240 nan 0.000 0.444 330 Q N 0.787 120.596 119.800 0.014 0.000 2.020 330 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 330 Q C 2.479 178.486 176.000 0.012 0.000 0.982 330 Q CA 2.041 57.850 55.803 0.010 0.000 0.838 330 Q CB -0.211 28.526 28.738 -0.001 0.000 0.899 330 Q HN 0.649 nan 8.270 nan 0.000 0.423 331 E N 0.744 120.951 120.200 0.012 0.000 2.077 331 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 331 E C 1.610 178.219 176.600 0.015 0.000 0.989 331 E CA 1.242 57.648 56.400 0.011 0.000 0.800 331 E CB -0.149 29.556 29.700 0.009 0.000 0.746 331 E HN 0.302 nan 8.360 nan 0.000 0.452 332 D N 0.118 120.541 120.400 0.038 0.000 2.144 332 D HA -0.083 4.556 4.640 -0.001 0.000 0.200 332 D C 1.826 178.113 176.300 -0.021 0.000 0.978 332 D CA 1.441 55.459 54.000 0.030 0.000 0.833 332 D CB -0.342 40.531 40.800 0.122 0.000 0.961 332 D HN 0.210 nan 8.370 nan 0.000 0.470 333 A N 1.002 123.822 122.820 0.001 0.000 1.898 333 A HA -0.018 4.302 4.320 -0.001 0.000 0.216 333 A C 2.302 179.868 177.584 -0.031 0.000 1.181 333 A CA 2.133 54.156 52.037 -0.023 0.000 0.620 333 A CB -0.703 18.298 19.000 0.002 0.000 0.819 333 A HN 0.230 nan 8.150 nan 0.000 0.442 334 A N -0.537 122.274 122.820 -0.014 0.000 1.898 334 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 334 A C 2.436 180.014 177.584 -0.011 0.000 1.181 334 A CA 2.007 54.039 52.037 -0.009 0.000 0.620 334 A CB -0.854 18.145 19.000 -0.002 0.000 0.819 334 A HN 0.449 nan 8.150 nan 0.000 0.442 335 S N -0.127 115.564 115.700 -0.016 0.000 2.368 335 S HA -0.106 4.363 4.470 -0.001 0.000 0.225 335 S C 1.845 176.433 174.600 -0.020 0.000 1.030 335 S CA 1.344 59.539 58.200 -0.008 0.000 0.999 335 S CB -0.448 62.744 63.200 -0.014 0.000 0.844 335 S HN 0.500 nan 8.310 nan 0.000 0.459 336 L N 0.858 122.012 121.223 -0.116 0.000 2.083 336 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 336 L C 2.720 179.580 176.870 -0.018 0.000 1.083 336 L CA 1.272 55.989 54.840 -0.206 0.000 0.752 336 L CB -0.284 41.553 42.059 -0.370 0.000 0.899 336 L HN 0.272 nan 8.230 nan 0.000 0.433 337 R N -1.139 119.355 120.500 -0.011 0.000 2.081 337 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 337 R C 2.129 178.448 176.300 0.032 0.000 1.131 337 R CA 1.209 57.321 56.100 0.019 0.000 0.960 337 R CB -0.307 29.994 30.300 0.002 0.000 0.856 337 R HN 0.201 nan 8.270 nan 0.000 0.436 338 V N 0.506 120.438 119.914 0.031 0.000 2.427 338 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 338 V C 1.862 177.971 176.094 0.025 0.000 1.051 338 V CA 1.538 63.849 62.300 0.017 0.000 1.048 338 V CB -0.518 31.316 31.823 0.019 0.000 0.666 338 V HN 0.226 nan 8.190 nan 0.000 0.456 339 F N 1.570 121.477 119.950 -0.071 0.000 2.126 339 F HA -0.237 4.290 4.527 -0.001 0.000 0.299 339 F C 2.397 178.143 175.800 -0.089 0.000 1.096 339 F CA 2.318 60.273 58.000 -0.074 0.000 1.255 339 F CB -0.471 38.492 39.000 -0.062 0.000 0.997 339 F HN 0.115 nan 8.300 nan 0.000 0.479 340 T N -0.137 114.502 114.554 0.143 0.000 2.821 340 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 340 T C 1.697 176.381 174.700 -0.026 0.000 1.046 340 T CA 1.644 63.827 62.100 0.139 0.000 1.139 340 T CB -0.307 68.715 68.868 0.255 0.000 0.871 340 T HN 0.376 nan 8.240 nan 0.000 0.454 341 E N 0.921 121.085 120.200 -0.060 0.000 2.077 341 E HA -0.071 4.278 4.350 -0.001 0.000 0.193 341 E C 2.499 178.963 176.600 -0.227 0.000 0.989 341 E CA 1.029 57.366 56.400 -0.105 0.000 0.800 341 E CB -0.189 29.463 29.700 -0.080 0.000 0.746 341 E HN 0.480 nan 8.360 nan 0.000 0.452 342 A N 0.952 123.570 122.820 -0.336 0.000 1.873 342 A HA -0.176 4.143 4.320 -0.001 0.000 0.215 342 A C 2.129 179.239 177.584 -0.789 0.000 1.186 342 A CA 1.181 52.851 52.037 -0.611 0.000 0.616 342 A CB -0.304 18.360 19.000 -0.559 0.000 0.823 342 A HN 0.123 nan 8.150 nan 0.000 0.442 343 M N -0.120 119.145 119.600 -0.559 0.000 2.149 343 M HA -0.125 4.354 4.480 -0.001 0.000 0.261 343 M C 2.180 178.401 176.300 -0.131 0.000 1.064 343 M CA 2.062 57.168 55.300 -0.323 0.000 1.102 343 M CB -1.927 30.419 32.600 -0.423 0.000 1.369 343 M HN 0.462 nan 8.290 nan 0.000 0.408 344 T N 0.017 114.496 114.554 -0.124 0.000 2.708 344 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 344 T C 1.951 176.594 174.700 -0.096 0.000 1.037 344 T CA 1.133 63.199 62.100 -0.056 0.000 1.146 344 T CB -0.205 68.637 68.868 -0.044 0.000 0.865 344 T HN 0.380 nan 8.240 nan 0.000 0.435 345 R N 0.036 120.412 120.500 -0.207 0.000 2.159 345 R HA -0.073 4.267 4.340 -0.001 0.000 0.237 345 R C 1.556 177.808 176.300 -0.080 0.000 1.131 345 R CA 1.104 57.091 56.100 -0.188 0.000 0.982 345 R CB -0.262 29.864 30.300 -0.289 0.000 0.868 345 R HN 0.443 nan 8.270 nan 0.000 0.453 346 Y N -0.091 120.158 120.300 -0.085 0.000 2.471 346 Y HA 0.124 4.674 4.550 0.000 0.000 0.286 346 Y C 0.833 176.690 175.900 -0.071 0.000 1.188 346 Y CA -0.538 57.504 58.100 -0.097 0.000 1.286 346 Y CB -0.145 38.283 38.460 -0.054 0.000 1.072 346 Y HN -0.066 nan 8.280 nan 0.000 0.517 347 S N 0.103 115.851 115.700 0.079 0.000 3.884 347 S HA -0.106 4.363 4.470 -0.001 0.000 0.374 347 S C 0.032 174.656 174.600 0.041 0.000 0.971 347 S CA 0.504 58.733 58.200 0.048 0.000 1.152 347 S CB -1.383 61.834 63.200 0.029 0.000 0.877 347 S HN 0.706 nan 8.310 nan 0.000 0.491 348 A N 1.844 124.712 122.820 0.080 0.000 3.415 348 A HA 0.542 4.861 4.320 -0.001 0.000 0.244 348 A C -2.252 175.476 177.584 0.241 0.000 0.988 348 A CA -0.557 51.564 52.037 0.140 0.000 0.991 348 A CB 0.846 19.962 19.000 0.194 0.000 1.240 348 A HN 0.467 nan 8.150 nan 0.000 0.541 349 P HA 0.247 nan 4.420 nan 0.000 0.272 349 P C -2.865 174.501 177.300 0.109 0.000 1.223 349 P CA -0.829 62.340 63.100 0.114 0.000 0.784 349 P CB 0.633 32.325 31.700 -0.013 0.000 0.923 350 P HA 0.098 nan 4.420 nan 0.000 0.277 350 P C 0.582 177.816 177.300 -0.110 0.000 1.240 350 P CA 0.078 63.078 63.100 -0.166 0.000 0.798 350 P CB 0.946 32.521 31.700 -0.208 0.000 0.979 351 G N 1.762 110.487 108.800 -0.125 0.000 2.695 351 G HA2 0.028 3.987 3.960 -0.001 0.000 0.219 351 G HA3 0.028 3.987 3.960 -0.001 0.000 0.219 351 G C -0.102 174.753 174.900 -0.074 0.000 1.295 351 G CA 0.124 45.183 45.100 -0.069 0.000 0.882 351 G HN 0.456 nan 8.290 nan 0.000 0.570 352 D N 2.468 122.818 120.400 -0.083 0.000 2.295 352 D HA 0.298 4.938 4.640 -0.001 0.000 0.248 352 D C -2.113 174.135 176.300 -0.087 0.000 1.154 352 D CA -0.970 52.992 54.000 -0.064 0.000 0.857 352 D CB 1.677 42.450 40.800 -0.045 0.000 1.117 352 D HN 0.112 nan 8.370 nan 0.000 0.468 353 P HA 0.099 nan 4.420 nan 0.000 0.268 353 P C -2.405 174.878 177.300 -0.028 0.000 1.205 353 P CA -0.945 62.129 63.100 -0.043 0.000 0.771 353 P CB -0.081 31.608 31.700 -0.019 0.000 0.858 354 P HA 0.105 nan 4.420 nan 0.000 0.271 354 P C -0.803 176.477 177.300 -0.033 0.000 1.218 354 P CA 0.100 63.219 63.100 0.031 0.000 0.780 354 P CB 0.646 32.413 31.700 0.111 0.000 0.901 355 Q N 2.977 122.773 119.800 -0.006 0.000 2.337 355 Q HA 0.581 4.920 4.340 -0.001 0.000 0.270 355 Q C -2.750 173.231 176.000 -0.032 0.000 1.043 355 Q CA -2.363 53.423 55.803 -0.027 0.000 0.794 355 Q CB 2.180 30.920 28.738 0.003 0.000 1.281 355 Q HN 0.270 nan 8.270 nan 0.000 0.446 356 P HA 0.093 nan 4.420 nan 0.000 0.271 356 P C -0.864 176.283 177.300 -0.255 0.000 1.216 356 P CA 0.115 63.120 63.100 -0.157 0.000 0.776 356 P CB 1.031 32.635 31.700 -0.160 0.000 0.881 357 E N 1.845 121.845 120.200 -0.334 0.000 2.238 357 E HA 0.232 4.581 4.350 -0.001 0.000 0.267 357 E C -0.524 175.819 176.600 -0.428 0.000 0.887 357 E CA -0.480 55.758 56.400 -0.269 0.000 0.769 357 E CB 1.476 31.147 29.700 -0.049 0.000 1.187 357 E HN 0.446 nan 8.360 nan 0.000 0.416 358 Y N -0.434 120.015 120.300 0.247 0.000 2.500 358 Y HA 0.161 4.710 4.550 -0.001 0.000 0.246 358 Y C 0.310 176.471 175.900 0.435 0.000 1.146 358 Y CA -0.389 57.909 58.100 0.330 0.000 1.230 358 Y CB 1.023 39.580 38.460 0.160 0.000 1.214 358 Y HN 0.256 nan 8.280 nan 0.000 0.526 359 D N 0.615 121.187 120.400 0.287 0.000 2.440 359 D HA 0.116 4.755 4.640 -0.001 0.000 0.239 359 D C 0.803 176.931 176.300 -0.287 0.000 1.084 359 D CA -0.257 53.789 54.000 0.076 0.000 0.843 359 D CB 1.754 42.587 40.800 0.056 0.000 1.097 359 D HN 0.123 nan 8.370 nan 0.000 0.531 360 L N 4.493 125.233 121.223 -0.806 0.000 2.079 360 L HA -0.113 4.227 4.340 -0.001 0.000 0.210 360 L C 1.640 178.188 176.870 -0.536 0.000 1.081 360 L CA 1.956 56.106 54.840 -1.150 0.000 0.752 360 L CB -0.315 40.804 42.059 -1.566 0.000 0.896 360 L HN 0.504 nan 8.230 nan 0.000 0.433 361 E N -0.723 119.272 120.200 -0.342 0.000 2.333 361 E HA -0.168 4.181 4.350 -0.001 0.000 0.198 361 E C 1.883 178.395 176.600 -0.147 0.000 1.007 361 E CA 0.865 57.146 56.400 -0.199 0.000 0.845 361 E CB -0.181 29.452 29.700 -0.111 0.000 0.766 361 E HN 0.547 nan 8.360 nan 0.000 0.507 362 L N 0.838 121.975 121.223 -0.144 0.000 2.592 362 L HA 0.187 4.527 4.340 -0.001 0.000 0.227 362 L C 0.548 177.366 176.870 -0.086 0.000 1.127 362 L CA -0.114 54.675 54.840 -0.085 0.000 0.884 362 L CB 0.159 42.193 42.059 -0.042 0.000 1.065 362 L HN 0.031 nan 8.230 nan 0.000 0.457 363 I N 0.058 120.547 120.570 -0.135 0.000 2.315 363 I HA 0.135 4.304 4.170 -0.001 0.000 0.291 363 I C -0.023 176.047 176.117 -0.079 0.000 1.006 363 I CA 0.084 61.324 61.300 -0.101 0.000 1.265 363 I CB 1.477 39.396 38.000 -0.135 0.000 1.387 363 I HN -0.109 nan 8.210 nan 0.000 0.475 364 T N 5.017 119.547 114.554 -0.040 0.000 2.756 364 T HA 0.405 4.754 4.350 -0.001 0.000 0.290 364 T C -0.219 174.476 174.700 -0.008 0.000 0.985 364 T CA -0.591 61.496 62.100 -0.022 0.000 0.955 364 T CB 0.779 69.639 68.868 -0.012 0.000 0.930 364 T HN 0.710 nan 8.240 nan 0.000 0.451 365 S N 1.037 116.733 115.700 -0.006 0.000 2.571 365 S HA 0.452 4.921 4.470 -0.001 0.000 0.284 365 S C 0.205 174.816 174.600 0.019 0.000 1.128 365 S CA -0.781 57.418 58.200 -0.002 0.000 0.970 365 S CB 0.694 63.879 63.200 -0.025 0.000 1.039 365 S HN 0.869 nan 8.310 nan 0.000 0.485 366 C N 2.111 121.427 119.300 0.026 0.000 4.454 366 C HA -0.174 4.286 4.460 -0.001 0.000 0.298 366 C C 1.355 176.413 174.990 0.113 0.000 1.384 366 C CA 0.662 59.719 59.018 0.064 0.000 2.002 366 C CB -3.222 24.554 27.740 0.060 0.000 1.249 366 C HN 1.620 nan 8.230 nan 0.000 0.783 367 S N -1.537 114.212 115.700 0.081 0.000 3.358 367 S HA -0.203 4.266 4.470 -0.001 0.000 0.309 367 S C 0.308 174.957 174.600 0.082 0.000 1.247 367 S CA 1.340 59.586 58.200 0.076 0.000 0.961 367 S CB -0.806 62.453 63.200 0.098 0.000 1.074 367 S HN 1.040 nan 8.310 nan 0.000 0.625 368 S N 1.647 117.406 115.700 0.097 0.000 2.667 368 S HA 0.795 5.264 4.470 -0.001 0.000 0.292 368 S C -0.441 174.183 174.600 0.040 0.000 1.126 368 S CA -0.915 57.357 58.200 0.120 0.000 0.881 368 S CB 1.836 65.179 63.200 0.239 0.000 1.132 368 S HN 0.590 nan 8.310 nan 0.000 0.492 369 N N -0.780 117.930 118.700 0.016 0.000 2.396 369 N HA 0.398 5.138 4.740 -0.001 0.000 0.275 369 N C -1.610 173.833 175.510 -0.111 0.000 1.218 369 N CA -0.568 52.446 53.050 -0.060 0.000 0.812 369 N CB 1.066 39.508 38.487 -0.075 0.000 1.592 369 N HN 0.335 nan 8.380 nan 0.000 0.480 370 V N 0.516 120.332 119.914 -0.163 0.000 2.649 370 V HA 0.443 4.562 4.120 -0.001 0.000 0.292 370 V C 0.495 176.460 176.094 -0.214 0.000 1.055 370 V CA 0.074 62.252 62.300 -0.203 0.000 1.023 370 V CB 0.980 32.672 31.823 -0.219 0.000 0.992 370 V HN 0.859 nan 8.190 nan 0.000 0.480 371 S N 2.643 118.156 115.700 -0.312 0.000 2.720 371 S HA 0.799 5.268 4.470 -0.001 0.000 0.287 371 S C -1.359 173.183 174.600 -0.097 0.000 1.168 371 S CA -0.448 57.619 58.200 -0.221 0.000 0.832 371 S CB 2.063 65.100 63.200 -0.271 0.000 1.166 371 S HN 0.649 nan 8.310 nan 0.000 0.493 372 V N 1.005 120.947 119.914 0.047 0.000 2.876 372 V HA 0.988 5.108 4.120 -0.001 0.000 0.312 372 V C -0.276 175.799 176.094 -0.031 0.000 1.085 372 V CA 0.299 62.566 62.300 -0.055 0.000 0.945 372 V CB 1.321 32.940 31.823 -0.341 0.000 1.017 372 V HN 1.300 nan 8.190 nan 0.000 0.428 373 A N 4.528 127.183 122.820 -0.275 0.000 2.566 373 A HA 0.885 5.205 4.320 -0.001 0.000 0.291 373 A C -1.288 175.804 177.584 -0.820 0.000 1.278 373 A CA -0.573 51.148 52.037 -0.526 0.000 0.711 373 A CB 1.711 20.255 19.000 -0.760 0.000 1.332 373 A HN 0.919 nan 8.150 nan 0.000 0.478 374 H N 0.328 119.038 119.070 -0.600 0.000 2.717 374 H HA 0.396 4.952 4.556 -0.001 0.000 0.366 374 H C -1.140 173.856 175.328 -0.555 0.000 1.132 374 H CA -0.351 55.360 56.048 -0.560 0.000 1.180 374 H CB 1.850 31.231 29.762 -0.636 0.000 1.678 374 H HN 0.904 nan 8.280 nan 0.000 0.537 375 D N 0.790 121.095 120.400 -0.159 0.000 2.478 375 D HA 0.225 4.864 4.640 -0.001 0.000 0.274 375 D C 1.384 177.770 176.300 0.143 0.000 1.234 375 D CA -0.421 53.557 54.000 -0.036 0.000 1.069 375 D CB 0.315 41.095 40.800 -0.034 0.000 1.113 375 D HN 0.426 nan 8.370 nan 0.000 0.571 376 A N -0.459 122.436 122.820 0.126 0.000 1.978 376 A HA -0.145 4.175 4.320 -0.001 0.000 0.220 376 A C 2.078 179.724 177.584 0.103 0.000 1.170 376 A CA 1.819 53.929 52.037 0.122 0.000 0.636 376 A CB -1.000 18.037 19.000 0.063 0.000 0.810 376 A HN 0.451 nan 8.150 nan 0.000 0.448 377 S N -1.919 113.827 115.700 0.077 0.000 2.522 377 S HA 0.312 4.781 4.470 -0.001 0.000 0.227 377 S C 1.528 176.168 174.600 0.066 0.000 0.986 377 S CA 0.998 59.231 58.200 0.055 0.000 0.929 377 S CB 0.035 63.256 63.200 0.035 0.000 0.769 377 S HN 1.639 nan 8.310 nan 0.000 0.529 378 G N 1.660 110.524 108.800 0.106 0.000 2.176 378 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.232 378 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.232 378 G C 0.077 175.057 174.900 0.133 0.000 0.986 378 G CA 0.134 45.290 45.100 0.092 0.000 0.643 378 G HN 0.515 nan 8.290 nan 0.000 0.522 379 K N 1.050 121.496 120.400 0.076 0.000 2.350 379 K HA 0.417 4.737 4.320 -0.001 0.000 0.279 379 K C 0.747 177.318 176.600 -0.049 0.000 1.027 379 K CA -0.580 55.727 56.287 0.033 0.000 0.969 379 K CB 0.282 32.778 32.500 -0.005 0.000 0.954 379 K HN 0.297 nan 8.250 nan 0.000 0.474 380 R N 1.995 122.415 120.500 -0.133 0.000 2.489 380 R HA 0.132 4.471 4.340 -0.001 0.000 0.287 380 R C -0.637 175.415 176.300 -0.413 0.000 1.053 380 R CA -0.230 55.609 56.100 -0.435 0.000 1.036 380 R CB 1.112 31.181 30.300 -0.384 0.000 0.966 380 R HN 0.383 nan 8.270 nan 0.000 0.432 381 V N 5.143 124.753 119.914 -0.507 0.000 2.623 381 V HA 0.361 4.480 4.120 -0.001 0.000 0.304 381 V C -1.467 174.437 176.094 -0.318 0.000 1.054 381 V CA -0.755 61.346 62.300 -0.332 0.000 0.882 381 V CB 1.282 32.981 31.823 -0.206 0.000 1.002 381 V HN 0.607 nan 8.190 nan 0.000 0.424 382 Y N 7.377 127.674 120.300 -0.006 0.000 2.301 382 Y HA 0.717 5.266 4.550 -0.001 0.000 0.325 382 Y C 0.084 176.054 175.900 0.117 0.000 1.203 382 Y CA 0.148 58.260 58.100 0.019 0.000 1.255 382 Y CB 1.320 39.742 38.460 -0.063 0.000 1.232 382 Y HN 0.831 nan 8.280 nan 0.000 0.501 383 Y N 0.050 120.401 120.300 0.085 0.000 2.670 383 Y HA 0.656 5.205 4.550 -0.001 0.000 0.334 383 Y C -2.283 173.662 175.900 0.074 0.000 1.185 383 Y CA -2.088 56.039 58.100 0.047 0.000 1.053 383 Y CB 0.556 39.012 38.460 -0.007 0.000 1.298 383 Y HN 0.457 nan 8.280 nan 0.000 0.459 384 L N 2.040 123.249 121.223 -0.023 0.000 2.289 384 L HA 0.768 5.108 4.340 -0.001 0.000 0.285 384 L C 0.072 177.053 176.870 0.186 0.000 1.049 384 L CA 0.421 55.255 54.840 -0.010 0.000 0.804 384 L CB 1.433 43.535 42.059 0.071 0.000 1.195 384 L HN 1.044 nan 8.230 nan 0.000 0.428 385 T N 4.166 118.817 114.554 0.161 0.000 2.696 385 T HA 0.874 5.224 4.350 -0.001 0.000 0.291 385 T C -1.341 173.489 174.700 0.217 0.000 1.095 385 T CA -0.608 61.698 62.100 0.344 0.000 1.026 385 T CB 1.151 70.170 68.868 0.251 0.000 1.390 385 T HN 0.825 nan 8.240 nan 0.000 0.513 386 R N 0.476 121.036 120.500 0.101 0.000 2.728 386 R HA 0.435 4.774 4.340 -0.001 0.000 0.274 386 R C -1.602 174.512 176.300 -0.310 0.000 1.032 386 R CA -1.008 55.022 56.100 -0.116 0.000 0.866 386 R CB 0.317 30.485 30.300 -0.220 0.000 1.263 386 R HN 0.536 nan 8.270 nan 0.000 0.475 387 D N 2.164 122.393 120.400 -0.286 0.000 2.487 387 D HA 0.034 4.674 4.640 -0.001 0.000 0.243 387 D C -1.302 174.624 176.300 -0.624 0.000 1.154 387 D CA -1.222 52.567 54.000 -0.352 0.000 0.876 387 D CB 1.231 41.908 40.800 -0.205 0.000 1.161 387 D HN 0.369 nan 8.370 nan 0.000 0.478 388 P HA -0.028 nan 4.420 nan 0.000 0.245 388 P C 1.175 178.144 177.300 -0.551 0.000 1.212 388 P CA 0.221 62.633 63.100 -1.147 0.000 0.774 388 P CB 0.278 31.186 31.700 -1.319 0.000 0.999 389 T N 0.128 114.479 114.554 -0.338 0.000 2.597 389 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 389 T C 1.799 176.435 174.700 -0.106 0.000 1.053 389 T CA 2.520 64.523 62.100 -0.162 0.000 1.165 389 T CB -1.178 67.639 68.868 -0.085 0.000 0.863 389 T HN 0.209 nan 8.240 nan 0.000 0.427 390 T N 2.043 116.537 114.554 -0.099 0.000 2.777 390 T HA -0.038 4.312 4.350 -0.001 0.000 0.266 390 T C -0.572 174.083 174.700 -0.075 0.000 1.040 390 T CA 1.082 63.155 62.100 -0.046 0.000 1.141 390 T CB -1.136 67.743 68.868 0.019 0.000 0.868 390 T HN 0.327 nan 8.240 nan 0.000 0.444 391 P HA -0.001 nan 4.420 nan 0.000 0.215 391 P C 1.481 178.807 177.300 0.044 0.000 1.153 391 P CA 0.946 64.026 63.100 -0.034 0.000 0.853 391 P CB -0.148 31.461 31.700 -0.151 0.000 0.788 392 L N -1.608 119.601 121.223 -0.024 0.000 2.109 392 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 392 L C 2.438 179.353 176.870 0.074 0.000 1.086 392 L CA 1.246 56.110 54.840 0.040 0.000 0.760 392 L CB -1.114 40.931 42.059 -0.023 0.000 0.910 392 L HN -0.058 nan 8.230 nan 0.000 0.437 393 A N 0.504 123.351 122.820 0.044 0.000 1.877 393 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 393 A C 2.381 180.032 177.584 0.112 0.000 1.186 393 A CA 1.507 53.588 52.037 0.074 0.000 0.620 393 A CB -0.457 18.559 19.000 0.026 0.000 0.822 393 A HN 0.320 nan 8.150 nan 0.000 0.443 394 R N -0.601 119.937 120.500 0.062 0.000 2.115 394 R HA -0.021 4.318 4.340 -0.001 0.000 0.230 394 R C 2.386 178.838 176.300 0.253 0.000 1.111 394 R CA 1.037 57.194 56.100 0.096 0.000 0.976 394 R CB -0.411 29.887 30.300 -0.003 0.000 0.870 394 R HN 0.514 nan 8.270 nan 0.000 0.445 395 A N 1.251 124.243 122.820 0.285 0.000 1.969 395 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 395 A C 2.338 180.175 177.584 0.422 0.000 1.169 395 A CA 1.470 53.792 52.037 0.474 0.000 0.635 395 A CB -0.430 18.887 19.000 0.529 0.000 0.810 395 A HN 0.370 nan 8.150 nan 0.000 0.445 396 A N -1.293 121.683 122.820 0.260 0.000 1.898 396 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 396 A C 2.084 179.779 177.584 0.185 0.000 1.181 396 A CA 1.315 53.458 52.037 0.176 0.000 0.620 396 A CB -0.793 18.291 19.000 0.140 0.000 0.819 396 A HN 0.824 nan 8.150 nan 0.000 0.442 397 W N 1.022 122.370 121.300 0.079 0.000 2.381 397 W HA -0.115 4.545 4.660 -0.001 0.000 0.301 397 W C 1.499 178.065 176.519 0.078 0.000 1.205 397 W CA 1.815 59.189 57.345 0.049 0.000 1.285 397 W CB -0.257 29.212 29.460 0.014 0.000 1.133 397 W HN 0.532 nan 8.180 nan 0.000 0.521 398 E N -0.786 119.670 120.200 0.426 0.000 2.418 398 E HA -0.109 4.241 4.350 -0.001 0.000 0.197 398 E C 1.897 178.674 176.600 0.295 0.000 1.026 398 E CA 1.186 57.813 56.400 0.380 0.000 0.862 398 E CB -0.016 29.961 29.700 0.461 0.000 0.799 398 E HN 0.054 nan 8.360 nan 0.000 0.518 399 T N -0.020 114.678 114.554 0.239 0.000 2.942 399 T HA -0.006 4.343 4.350 -0.001 0.000 0.265 399 T C 1.681 176.351 174.700 -0.050 0.000 1.062 399 T CA 1.101 63.266 62.100 0.108 0.000 1.139 399 T CB 0.157 69.103 68.868 0.131 0.000 0.883 399 T HN 0.205 nan 8.240 nan 0.000 0.468 400 A N 0.351 123.102 122.820 -0.114 0.000 2.288 400 A HA 0.350 4.669 4.320 -0.001 0.000 0.216 400 A C 0.817 178.258 177.584 -0.240 0.000 1.199 400 A CA -0.109 51.807 52.037 -0.202 0.000 0.891 400 A CB 0.507 19.350 19.000 -0.263 0.000 0.923 400 A HN 0.115 nan 8.150 nan 0.000 0.500 401 R N 0.180 120.558 120.500 -0.202 0.000 2.574 401 R HA 0.352 4.691 4.340 -0.001 0.000 0.288 401 R C -1.726 174.550 176.300 -0.040 0.000 1.004 401 R CA -0.499 55.525 56.100 -0.128 0.000 0.895 401 R CB 0.949 31.223 30.300 -0.045 0.000 1.191 401 R HN 0.469 nan 8.270 nan 0.000 0.444 402 H N 0.884 120.027 119.070 0.122 0.000 2.690 402 H HA 0.205 4.760 4.556 -0.001 0.000 0.314 402 H C 0.555 175.954 175.328 0.118 0.000 1.069 402 H CA 0.432 56.556 56.048 0.126 0.000 1.436 402 H CB 1.031 30.843 29.762 0.082 0.000 1.462 402 H HN 0.559 nan 8.280 nan 0.000 0.511 403 T N 0.149 114.838 114.554 0.225 0.000 2.942 403 T HA 0.259 4.609 4.350 -0.001 0.000 0.289 403 T C -1.650 173.073 174.700 0.039 0.000 1.044 403 T CA -2.128 60.047 62.100 0.126 0.000 1.023 403 T CB 1.611 70.551 68.868 0.119 0.000 1.123 403 T HN 0.242 nan 8.240 nan 0.000 0.512 404 P HA 0.076 nan 4.420 nan 0.000 0.216 404 P C -0.132 177.131 177.300 -0.062 0.000 1.153 404 P CA 0.462 63.504 63.100 -0.097 0.000 0.848 404 P CB 0.022 31.663 31.700 -0.099 0.000 0.787 405 V N 1.545 121.431 119.914 -0.045 0.000 2.347 405 V HA 0.197 4.317 4.120 -0.001 0.000 0.280 405 V C 0.041 176.096 176.094 -0.065 0.000 1.021 405 V CA -0.758 61.507 62.300 -0.058 0.000 0.847 405 V CB 1.127 32.916 31.823 -0.057 0.000 0.990 405 V HN 0.034 nan 8.190 nan 0.000 0.444 406 N N 3.344 121.963 118.700 -0.135 0.000 2.663 406 N HA 0.038 4.778 4.740 -0.001 0.000 0.250 406 N C 1.490 176.782 175.510 -0.365 0.000 1.129 406 N CA 0.226 53.129 53.050 -0.246 0.000 0.995 406 N CB 1.464 39.688 38.487 -0.440 0.000 1.324 406 N HN 0.846 nan 8.380 nan 0.000 0.512 407 S N 1.861 117.469 115.700 -0.153 0.000 2.399 407 S HA -0.127 4.343 4.470 -0.001 0.000 0.231 407 S C 1.883 176.431 174.600 -0.086 0.000 1.022 407 S CA 0.288 58.432 58.200 -0.093 0.000 0.983 407 S CB -0.422 62.775 63.200 -0.005 0.000 0.803 407 S HN 0.774 nan 8.310 nan 0.000 0.480 408 W N 1.321 122.533 121.300 -0.146 0.000 2.342 408 W HA -0.056 4.603 4.660 -0.001 0.000 0.297 408 W C 1.700 178.140 176.519 -0.131 0.000 1.213 408 W CA 0.599 57.813 57.345 -0.218 0.000 1.251 408 W CB -1.062 27.877 29.460 -0.869 0.000 1.136 408 W HN 0.383 nan 8.180 nan 0.000 0.526 409 L N 2.717 123.302 121.223 -1.063 0.000 2.095 409 L HA 0.222 4.561 4.340 -0.001 0.000 0.204 409 L C 2.656 179.320 176.870 -0.344 0.000 1.080 409 L CA 2.706 56.984 54.840 -0.937 0.000 0.759 409 L CB -1.337 39.907 42.059 -1.357 0.000 0.914 409 L HN 0.025 nan 8.230 nan 0.000 0.439 410 G N -0.593 108.035 108.800 -0.285 0.000 2.422 410 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 410 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 410 G C 1.441 176.351 174.900 0.016 0.000 1.146 410 G CA 0.736 45.756 45.100 -0.132 0.000 0.769 410 G HN 0.436 nan 8.290 nan 0.000 0.547 411 N N 0.506 119.274 118.700 0.113 0.000 2.188 411 N HA 0.009 4.748 4.740 -0.001 0.000 0.184 411 N C 2.215 177.881 175.510 0.260 0.000 1.018 411 N CA 0.527 53.777 53.050 0.334 0.000 0.858 411 N CB -0.103 38.642 38.487 0.430 0.000 0.989 411 N HN 0.323 nan 8.380 nan 0.000 0.426 412 I N 0.829 121.503 120.570 0.175 0.000 2.315 412 I HA -0.199 3.970 4.170 -0.001 0.000 0.248 412 I C 1.967 178.146 176.117 0.105 0.000 1.117 412 I CA 0.798 62.188 61.300 0.149 0.000 1.404 412 I CB -0.062 38.091 38.000 0.255 0.000 1.071 412 I HN 0.035 nan 8.210 nan 0.000 0.419 413 I N -0.092 120.538 120.570 0.100 0.000 2.163 413 I HA -0.284 3.886 4.170 -0.001 0.000 0.240 413 I C 2.427 178.644 176.117 0.168 0.000 1.081 413 I CA 1.209 62.591 61.300 0.138 0.000 1.353 413 I CB -0.191 37.872 38.000 0.106 0.000 1.054 413 I HN 0.178 nan 8.210 nan 0.000 0.407 414 M N -0.776 118.843 119.600 0.031 0.000 2.319 414 M HA -0.098 4.381 4.480 -0.001 0.000 0.265 414 M C 0.818 176.881 176.300 -0.396 0.000 1.068 414 M CA 1.614 56.811 55.300 -0.172 0.000 1.118 414 M CB -0.627 31.743 32.600 -0.383 0.000 1.395 414 M HN 0.210 nan 8.290 nan 0.000 0.435 415 Y N -0.741 119.553 120.300 -0.010 0.000 2.713 415 Y HA 0.485 5.035 4.550 -0.001 0.000 0.269 415 Y C 1.733 177.385 175.900 -0.413 0.000 1.106 415 Y CA -0.376 57.605 58.100 -0.199 0.000 1.174 415 Y CB -0.801 37.509 38.460 -0.250 0.000 1.186 415 Y HN 0.133 nan 8.280 nan 0.000 0.555 416 A N 0.983 123.610 122.820 -0.320 0.000 1.917 416 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 416 A C -0.384 176.951 177.584 -0.415 0.000 1.182 416 A CA 1.747 53.578 52.037 -0.344 0.000 0.633 416 A CB -1.384 17.424 19.000 -0.320 0.000 0.819 416 A HN 0.287 nan 8.150 nan 0.000 0.448 417 P HA 0.008 nan 4.420 nan 0.000 0.233 417 P C 0.671 177.734 177.300 -0.394 0.000 1.167 417 P CA 1.244 64.085 63.100 -0.432 0.000 0.770 417 P CB -0.437 31.015 31.700 -0.415 0.000 0.837 418 T N -2.530 111.796 114.554 -0.381 0.000 2.898 418 T HA 0.096 4.445 4.350 -0.001 0.000 0.301 418 T C 1.128 175.431 174.700 -0.663 0.000 1.049 418 T CA -0.640 61.175 62.100 -0.474 0.000 1.095 418 T CB 0.559 68.913 68.868 -0.856 0.000 0.976 418 T HN -0.176 nan 8.240 nan 0.000 0.539 419 L N 2.723 123.436 121.223 -0.850 0.000 2.012 419 L HA 0.009 4.349 4.340 -0.001 0.000 0.210 419 L C 2.426 178.985 176.870 -0.518 0.000 1.073 419 L CA 1.806 56.122 54.840 -0.873 0.000 0.748 419 L CB -1.045 40.371 42.059 -1.071 0.000 0.891 419 L HN 0.937 nan 8.230 nan 0.000 0.431 420 W N -0.563 120.523 121.300 -0.356 0.000 2.388 420 W HA 0.006 4.666 4.660 -0.001 0.000 0.294 420 W C 2.012 178.398 176.519 -0.221 0.000 1.212 420 W CA 0.893 58.069 57.345 -0.281 0.000 1.271 420 W CB -1.461 27.869 29.460 -0.216 0.000 1.126 420 W HN 0.333 nan 8.180 nan 0.000 0.535 421 A N 1.870 124.222 122.820 -0.780 0.000 1.898 421 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 421 A C 2.256 179.698 177.584 -0.236 0.000 1.181 421 A CA 1.807 53.540 52.037 -0.506 0.000 0.620 421 A CB -0.741 17.788 19.000 -0.786 0.000 0.819 421 A HN 0.322 nan 8.150 nan 0.000 0.442 422 R N -1.326 118.963 120.500 -0.351 0.000 2.062 422 R HA 0.025 4.365 4.340 -0.001 0.000 0.229 422 R C 2.387 178.530 176.300 -0.261 0.000 1.128 422 R CA 1.507 57.443 56.100 -0.273 0.000 0.960 422 R CB -0.413 29.614 30.300 -0.455 0.000 0.855 422 R HN 0.638 nan 8.270 nan 0.000 0.432 423 M N 0.429 119.704 119.600 -0.543 0.000 2.086 423 M HA -0.133 4.347 4.480 -0.001 0.000 0.261 423 M C 1.658 177.797 176.300 -0.269 0.000 1.067 423 M CA 1.882 56.872 55.300 -0.517 0.000 1.116 423 M CB 0.158 32.444 32.600 -0.523 0.000 1.348 423 M HN 0.093 nan 8.290 nan 0.000 0.407 424 I N -0.872 119.436 120.570 -0.435 0.000 2.962 424 I HA -0.114 4.056 4.170 -0.001 0.000 0.246 424 I C 2.089 178.093 176.117 -0.189 0.000 1.091 424 I CA 0.240 61.094 61.300 -0.744 0.000 1.469 424 I CB -0.413 37.125 38.000 -0.770 0.000 1.324 424 I HN 0.212 nan 8.210 nan 0.000 0.461 425 L N 0.319 121.595 121.223 0.088 0.000 2.012 425 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 425 L C 2.708 179.909 176.870 0.552 0.000 1.073 425 L CA 1.722 56.808 54.840 0.410 0.000 0.748 425 L CB -0.521 41.799 42.059 0.435 0.000 0.891 425 L HN 0.297 nan 8.230 nan 0.000 0.431 426 M N -0.871 119.008 119.600 0.466 0.000 2.086 426 M HA -0.190 4.289 4.480 -0.001 0.000 0.261 426 M C 2.351 179.169 176.300 0.864 0.000 1.067 426 M CA 2.164 57.846 55.300 0.637 0.000 1.116 426 M CB -0.654 32.143 32.600 0.328 0.000 1.348 426 M HN 0.280 nan 8.290 nan 0.000 0.407 427 T N -1.383 113.644 114.554 0.789 0.000 2.674 427 T HA -0.227 4.122 4.350 -0.001 0.000 0.265 427 T C 1.660 176.658 174.700 0.496 0.000 1.039 427 T CA 1.906 64.416 62.100 0.683 0.000 1.150 427 T CB -0.599 68.711 68.868 0.737 0.000 0.864 427 T HN 0.445 nan 8.240 nan 0.000 0.427 428 H N 0.427 119.689 119.070 0.320 0.000 2.290 428 H HA -0.037 4.519 4.556 -0.001 0.000 0.298 428 H C 1.770 176.950 175.328 -0.246 0.000 1.087 428 H CA 1.652 57.740 56.048 0.068 0.000 1.291 428 H CB -0.509 29.180 29.762 -0.120 0.000 1.369 428 H HN 0.359 nan 8.280 nan 0.000 0.492 429 F N -1.349 118.571 119.950 -0.050 0.000 2.293 429 F HA 0.006 4.533 4.527 -0.001 0.000 0.297 429 F C 1.978 177.607 175.800 -0.287 0.000 1.089 429 F CA 0.467 58.193 58.000 -0.457 0.000 1.377 429 F CB -0.454 37.891 39.000 -1.091 0.000 1.051 429 F HN 0.134 nan 8.300 nan 0.000 0.511 430 F N -0.436 119.602 119.950 0.147 0.000 2.186 430 F HA -0.180 4.346 4.527 -0.001 0.000 0.299 430 F C 2.757 178.583 175.800 0.043 0.000 1.090 430 F CA 1.484 59.591 58.000 0.179 0.000 1.307 430 F CB -0.896 38.324 39.000 0.365 0.000 1.019 430 F HN -0.084 nan 8.300 nan 0.000 0.489 431 S N 0.487 116.265 115.700 0.131 0.000 2.359 431 S HA -0.199 4.270 4.470 -0.001 0.000 0.224 431 S C 2.136 176.690 174.600 -0.077 0.000 1.035 431 S CA 1.620 59.822 58.200 0.004 0.000 1.018 431 S CB -0.505 62.680 63.200 -0.026 0.000 0.876 431 S HN 0.341 nan 8.310 nan 0.000 0.448 432 I N 1.237 121.690 120.570 -0.195 0.000 2.179 432 I HA -0.164 4.005 4.170 -0.001 0.000 0.242 432 I C 2.309 178.371 176.117 -0.092 0.000 1.088 432 I CA 1.093 62.273 61.300 -0.200 0.000 1.357 432 I CB -0.412 37.385 38.000 -0.339 0.000 1.051 432 I HN 0.313 nan 8.210 nan 0.000 0.409 433 L N 0.201 121.373 121.223 -0.085 0.000 2.042 433 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 433 L C 2.573 179.448 176.870 0.008 0.000 1.076 433 L CA 1.419 56.236 54.840 -0.037 0.000 0.749 433 L CB -0.567 41.429 42.059 -0.105 0.000 0.893 433 L HN 0.295 nan 8.230 nan 0.000 0.432 434 L N -0.403 120.838 121.223 0.029 0.000 1.994 434 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 434 L C 2.891 179.771 176.870 0.017 0.000 1.071 434 L CA 1.356 56.222 54.840 0.045 0.000 0.745 434 L CB -0.675 41.417 42.059 0.056 0.000 0.892 434 L HN 0.236 nan 8.230 nan 0.000 0.431 435 A N -1.000 121.817 122.820 -0.005 0.000 1.978 435 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 435 A C 2.058 179.640 177.584 -0.003 0.000 1.170 435 A CA 1.494 53.524 52.037 -0.012 0.000 0.636 435 A CB -0.287 18.692 19.000 -0.034 0.000 0.810 435 A HN 0.478 nan 8.150 nan 0.000 0.448 436 Q N -0.842 118.960 119.800 0.002 0.000 2.319 436 Q HA 0.100 4.439 4.340 -0.001 0.000 0.202 436 Q C -0.586 175.428 176.000 0.023 0.000 0.896 436 Q CA 0.236 56.048 55.803 0.016 0.000 0.942 436 Q CB 0.110 28.865 28.738 0.029 0.000 1.083 436 Q HN 0.779 nan 8.270 nan 0.000 0.510 437 E N 1.071 121.285 120.200 0.024 0.000 2.222 437 E HA -0.233 4.116 4.350 -0.001 0.000 0.189 437 E C -0.440 176.181 176.600 0.035 0.000 1.415 437 E CA 0.271 56.690 56.400 0.031 0.000 0.689 437 E CB -0.980 28.735 29.700 0.026 0.000 1.107 437 E HN 0.413 nan 8.360 nan 0.000 0.350 438 Q N -0.006 119.818 119.800 0.040 0.000 2.106 438 Q HA 0.107 4.446 4.340 -0.001 0.000 0.273 438 Q C 0.753 176.785 176.000 0.052 0.000 0.853 438 Q CA -0.389 55.441 55.803 0.045 0.000 1.118 438 Q CB 0.547 29.315 28.738 0.050 0.000 1.240 438 Q HN 0.186 nan 8.270 nan 0.000 0.445 439 L N 0.514 121.772 121.223 0.057 0.000 2.141 439 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 439 L C 1.574 178.492 176.870 0.081 0.000 1.094 439 L CA 1.856 56.739 54.840 0.071 0.000 0.763 439 L CB -0.207 41.922 42.059 0.115 0.000 0.908 439 L HN 0.260 nan 8.230 nan 0.000 0.437 440 E N -0.833 119.410 120.200 0.071 0.000 2.435 440 E HA -0.034 4.316 4.350 -0.001 0.000 0.195 440 E C 0.820 177.456 176.600 0.060 0.000 1.029 440 E CA 0.126 56.566 56.400 0.066 0.000 0.865 440 E CB -0.205 29.528 29.700 0.056 0.000 0.833 440 E HN 0.210 nan 8.360 nan 0.000 0.510 441 K N 1.732 122.168 120.400 0.058 0.000 2.349 441 K HA 0.367 4.687 4.320 -0.001 0.000 0.288 441 K C -0.461 176.176 176.600 0.061 0.000 1.058 441 K CA -0.317 56.002 56.287 0.053 0.000 0.953 441 K CB 0.509 33.038 32.500 0.047 0.000 0.997 441 K HN 0.099 nan 8.250 nan 0.000 0.477 442 A N 5.242 128.096 122.820 0.056 0.000 2.425 442 A HA 0.366 4.686 4.320 -0.001 0.000 0.249 442 A C -0.512 177.100 177.584 0.047 0.000 1.084 442 A CA -0.309 51.762 52.037 0.057 0.000 0.781 442 A CB 0.164 19.202 19.000 0.064 0.000 1.019 442 A HN 0.760 nan 8.150 nan 0.000 0.490 443 L N 1.657 122.896 121.223 0.026 0.000 2.354 443 L HA 0.429 4.768 4.340 -0.001 0.000 0.264 443 L C -0.815 176.042 176.870 -0.023 0.000 1.008 443 L CA -1.090 53.750 54.840 -0.000 0.000 0.819 443 L CB 2.025 44.065 42.059 -0.031 0.000 1.339 443 L HN 0.566 nan 8.230 nan 0.000 0.420 444 D N 1.018 121.408 120.400 -0.017 0.000 2.210 444 D HA 0.539 5.178 4.640 -0.001 0.000 0.249 444 D C -0.520 175.731 176.300 -0.082 0.000 1.062 444 D CA -0.017 53.982 54.000 -0.003 0.000 0.891 444 D CB 1.826 42.651 40.800 0.041 0.000 1.186 444 D HN 0.653 nan 8.370 nan 0.000 0.432 445 C N -0.012 119.240 119.300 -0.079 0.000 3.321 445 C HA 0.629 5.088 4.460 -0.001 0.000 0.329 445 C C -1.231 173.720 174.990 -0.065 0.000 1.394 445 C CA -0.892 58.049 59.018 -0.128 0.000 1.291 445 C CB 1.266 28.867 27.740 -0.231 0.000 1.606 445 C HN 0.543 nan 8.230 nan 0.000 0.463 446 Q N 0.662 120.424 119.800 -0.063 0.000 2.342 446 Q HA 0.774 5.114 4.340 -0.001 0.000 0.267 446 Q C -1.216 174.750 176.000 -0.056 0.000 1.038 446 Q CA -0.469 55.329 55.803 -0.009 0.000 0.832 446 Q CB 2.487 31.235 28.738 0.017 0.000 1.323 446 Q HN 0.720 nan 8.270 nan 0.000 0.448 447 I N 2.649 123.191 120.570 -0.047 0.000 2.439 447 I HA 0.195 4.365 4.170 -0.001 0.000 0.285 447 I C -1.046 175.098 176.117 0.045 0.000 1.021 447 I CA -0.890 60.291 61.300 -0.198 0.000 1.091 447 I CB 0.970 38.571 38.000 -0.664 0.000 1.242 447 I HN 0.661 nan 8.210 nan 0.000 0.439 448 Y N 5.321 125.672 120.300 0.084 0.000 3.305 448 Y HA -0.263 4.286 4.550 -0.001 0.000 0.212 448 Y C 1.462 177.347 175.900 -0.025 0.000 1.248 448 Y CA 1.120 59.258 58.100 0.063 0.000 1.359 448 Y CB -1.962 36.539 38.460 0.069 0.000 1.407 448 Y HN 0.990 nan 8.280 nan 0.000 0.572 449 G N -2.141 106.765 108.800 0.175 0.000 2.363 449 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.238 449 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.238 449 G C 0.570 175.550 174.900 0.135 0.000 1.062 449 G CA 0.151 45.326 45.100 0.126 0.000 0.629 449 G HN 1.581 nan 8.290 nan 0.000 0.514 450 A N -0.177 122.758 122.820 0.191 0.000 2.371 450 A HA 0.587 4.906 4.320 -0.001 0.000 0.257 450 A C 0.734 178.303 177.584 -0.024 0.000 1.089 450 A CA 0.640 52.714 52.037 0.061 0.000 0.794 450 A CB 0.691 19.732 19.000 0.068 0.000 1.029 450 A HN 1.557 nan 8.150 nan 0.000 0.488 451 C N 2.469 121.666 119.300 -0.172 0.000 2.330 451 C HA 0.765 5.224 4.460 -0.001 0.000 0.344 451 C C -1.032 173.652 174.990 -0.509 0.000 1.273 451 C CA -0.422 58.524 59.018 -0.120 0.000 1.879 451 C CB -1.140 26.669 27.740 0.115 0.000 2.376 451 C HN 0.655 nan 8.230 nan 0.000 0.534 452 Y N 2.530 122.653 120.300 -0.295 0.000 2.499 452 Y HA 0.469 5.018 4.550 -0.001 0.000 0.347 452 Y C 0.332 176.110 175.900 -0.203 0.000 0.987 452 Y CA -0.461 57.404 58.100 -0.392 0.000 1.044 452 Y CB 1.804 39.936 38.460 -0.546 0.000 1.245 452 Y HN 0.571 nan 8.280 nan 0.000 0.461 453 S N 3.480 119.175 115.700 -0.007 0.000 2.429 453 S HA 0.732 5.201 4.470 -0.001 0.000 0.302 453 S C -0.924 173.721 174.600 0.075 0.000 1.115 453 S CA -0.316 57.929 58.200 0.075 0.000 1.095 453 S CB -0.339 62.940 63.200 0.131 0.000 0.987 453 S HN 0.527 nan 8.310 nan 0.000 0.474 454 I N 3.696 124.295 120.570 0.048 0.000 2.608 454 I HA 0.382 4.551 4.170 -0.001 0.000 0.295 454 I C -0.238 175.911 176.117 0.053 0.000 1.049 454 I CA -0.676 60.661 61.300 0.062 0.000 1.063 454 I CB 2.293 40.311 38.000 0.031 0.000 1.248 454 I HN 0.541 nan 8.210 nan 0.000 0.424 455 E N 6.541 126.790 120.200 0.081 0.000 2.115 455 E HA 0.205 4.554 4.350 -0.001 0.000 0.282 455 E C -1.829 174.836 176.600 0.108 0.000 0.987 455 E CA -1.594 54.856 56.400 0.085 0.000 0.797 455 E CB 1.484 31.236 29.700 0.086 0.000 1.086 455 E HN 0.307 nan 8.360 nan 0.000 0.397 456 P HA -0.202 nan 4.420 nan 0.000 0.217 456 P C 0.995 178.461 177.300 0.276 0.000 1.148 456 P CA 1.129 64.326 63.100 0.161 0.000 0.834 456 P CB 0.236 31.971 31.700 0.059 0.000 0.783 457 L N -0.973 120.379 121.223 0.215 0.000 2.362 457 L HA -0.120 4.220 4.340 -0.001 0.000 0.219 457 L C 1.335 178.307 176.870 0.170 0.000 1.134 457 L CA 1.163 56.138 54.840 0.226 0.000 0.807 457 L CB -0.605 41.549 42.059 0.159 0.000 0.927 457 L HN -0.018 nan 8.230 nan 0.000 0.447 458 D N -0.393 120.093 120.400 0.143 0.000 2.340 458 D HA 0.014 4.653 4.640 -0.001 0.000 0.220 458 D C 2.238 178.604 176.300 0.110 0.000 1.039 458 D CA 0.237 54.295 54.000 0.096 0.000 0.866 458 D CB 0.355 41.202 40.800 0.078 0.000 0.913 458 D HN 0.285 nan 8.370 nan 0.000 0.523 459 L N 1.027 122.360 121.223 0.182 0.000 2.013 459 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 459 L C -0.444 176.525 176.870 0.164 0.000 1.073 459 L CA 1.704 56.667 54.840 0.205 0.000 0.753 459 L CB -1.482 40.775 42.059 0.329 0.000 0.890 459 L HN 0.055 nan 8.230 nan 0.000 0.432 460 P HA -0.202 nan 4.420 nan 0.000 0.215 460 P C 1.462 178.799 177.300 0.062 0.000 1.157 460 P CA 1.369 64.482 63.100 0.021 0.000 0.868 460 P CB 0.028 31.568 31.700 -0.266 0.000 0.788 461 Q N -0.850 118.938 119.800 -0.021 0.000 2.050 461 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 461 Q C 2.234 178.223 176.000 -0.018 0.000 0.980 461 Q CA 1.308 57.087 55.803 -0.039 0.000 0.840 461 Q CB -0.693 28.011 28.738 -0.055 0.000 0.898 461 Q HN 0.249 nan 8.270 nan 0.000 0.424 462 I N 0.439 121.006 120.570 -0.005 0.000 2.163 462 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 462 I C 2.154 178.275 176.117 0.007 0.000 1.085 462 I CA 1.257 62.528 61.300 -0.048 0.000 1.347 462 I CB -0.233 37.784 38.000 0.028 0.000 1.044 462 I HN 0.225 nan 8.210 nan 0.000 0.408 463 I N 0.186 120.830 120.570 0.123 0.000 2.252 463 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 463 I C 2.604 178.750 176.117 0.049 0.000 1.102 463 I CA 1.299 62.694 61.300 0.159 0.000 1.385 463 I CB -0.398 37.727 38.000 0.207 0.000 1.064 463 I HN 0.291 nan 8.210 nan 0.000 0.414 464 E N 1.103 121.372 120.200 0.115 0.000 2.051 464 E HA -0.231 4.119 4.350 -0.001 0.000 0.192 464 E C 2.412 179.000 176.600 -0.020 0.000 0.991 464 E CA 1.042 57.484 56.400 0.071 0.000 0.799 464 E CB 0.125 29.909 29.700 0.139 0.000 0.748 464 E HN 0.267 nan 8.360 nan 0.000 0.449 465 R N 0.163 120.632 120.500 -0.052 0.000 2.081 465 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 465 R C 2.467 178.681 176.300 -0.143 0.000 1.131 465 R CA 0.984 57.022 56.100 -0.103 0.000 0.960 465 R CB -0.546 29.663 30.300 -0.152 0.000 0.856 465 R HN 0.347 nan 8.270 nan 0.000 0.436 466 L N -0.986 120.119 121.223 -0.196 0.000 2.249 466 L HA -0.027 4.313 4.340 -0.001 0.000 0.207 466 L C 1.911 178.482 176.870 -0.500 0.000 1.090 466 L CA 0.857 55.485 54.840 -0.353 0.000 0.802 466 L CB -0.252 41.545 42.059 -0.437 0.000 0.947 466 L HN 0.230 nan 8.230 nan 0.000 0.453 467 H N -0.733 118.263 119.070 -0.124 0.000 2.885 467 H HA 0.319 4.875 4.556 -0.001 0.000 0.260 467 H C 0.917 176.154 175.328 -0.151 0.000 0.985 467 H CA 0.794 56.753 56.048 -0.148 0.000 1.210 467 H CB 1.057 30.701 29.762 -0.195 0.000 1.466 467 H HN 0.256 nan 8.280 nan 0.000 0.493 468 G N 0.978 109.749 108.800 -0.048 0.000 2.730 468 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.686 468 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.686 468 G C 0.676 175.517 174.900 -0.099 0.000 1.343 468 G CA -0.170 44.901 45.100 -0.047 0.000 0.826 468 G HN 0.221 nan 8.290 nan 0.000 0.582 469 L N 1.010 122.233 121.223 0.000 0.000 2.189 469 L HA -0.168 4.172 4.340 -0.001 0.000 0.214 469 L C 3.200 180.063 176.870 -0.012 0.000 1.097 469 L CA 2.365 57.260 54.840 0.092 0.000 0.764 469 L CB -0.517 41.656 42.059 0.190 0.000 0.900 469 L HN 0.958 nan 8.230 nan 0.000 0.436 470 S N -0.176 115.483 115.700 -0.068 0.000 2.442 470 S HA -0.166 4.303 4.470 -0.001 0.000 0.236 470 S C 2.120 176.607 174.600 -0.188 0.000 1.007 470 S CA 0.784 58.931 58.200 -0.088 0.000 0.965 470 S CB -0.335 62.811 63.200 -0.089 0.000 0.773 470 S HN 0.385 nan 8.310 nan 0.000 0.504 471 A N 0.936 123.543 122.820 -0.354 0.000 2.024 471 A HA 0.089 4.408 4.320 -0.001 0.000 0.220 471 A C 1.520 178.850 177.584 -0.424 0.000 1.164 471 A CA 1.201 52.940 52.037 -0.496 0.000 0.643 471 A CB -0.869 17.716 19.000 -0.691 0.000 0.806 471 A HN 0.615 nan 8.150 nan 0.000 0.451 472 F N -0.121 119.841 119.950 0.020 0.000 2.765 472 F HA 0.157 4.683 4.527 -0.001 0.000 0.302 472 F C 1.616 177.451 175.800 0.058 0.000 1.111 472 F CA 0.481 58.515 58.000 0.057 0.000 1.359 472 F CB 0.045 39.113 39.000 0.113 0.000 1.097 472 F HN 0.243 nan 8.300 nan 0.000 0.577 473 S N -1.455 114.326 115.700 0.136 0.000 3.053 473 S HA 0.309 4.778 4.470 -0.001 0.000 0.255 473 S C -0.084 174.572 174.600 0.093 0.000 0.976 473 S CA -0.414 57.866 58.200 0.134 0.000 1.159 473 S CB -0.700 62.575 63.200 0.125 0.000 1.110 473 S HN 0.047 nan 8.310 nan 0.000 0.633 474 L N 3.265 124.451 121.223 -0.062 0.000 2.456 474 L HA 0.448 4.787 4.340 -0.001 0.000 0.272 474 L C 0.575 177.275 176.870 -0.283 0.000 1.189 474 L CA 0.192 54.859 54.840 -0.289 0.000 0.846 474 L CB 0.086 41.836 42.059 -0.515 0.000 1.111 474 L HN 0.689 nan 8.230 nan 0.000 0.475 475 H N -1.500 117.291 119.070 -0.465 0.000 2.918 475 H HA 0.358 4.914 4.556 -0.001 0.000 0.303 475 H C -0.392 174.743 175.328 -0.321 0.000 1.380 475 H CA -0.893 54.941 56.048 -0.356 0.000 1.134 475 H CB 0.981 30.688 29.762 -0.092 0.000 1.842 475 H HN 0.371 nan 8.280 nan 0.000 0.533 476 S N -0.303 115.378 115.700 -0.032 0.000 3.572 476 S HA -0.224 4.245 4.470 -0.001 0.000 0.394 476 S C -0.652 173.933 174.600 -0.025 0.000 0.923 476 S CA 0.433 58.651 58.200 0.031 0.000 1.291 476 S CB -2.304 60.899 63.200 0.003 0.000 0.914 476 S HN 0.518 nan 8.310 nan 0.000 0.545 477 Y N 1.620 121.950 120.300 0.049 0.000 2.296 477 Y HA 0.335 4.884 4.550 -0.001 0.000 0.343 477 Y C 1.422 177.365 175.900 0.072 0.000 1.292 477 Y CA 0.365 58.493 58.100 0.047 0.000 1.490 477 Y CB 0.385 38.872 38.460 0.045 0.000 1.359 477 Y HN 0.543 nan 8.280 nan 0.000 0.599 478 S N 0.798 116.651 115.700 0.254 0.000 2.585 478 S HA 0.139 4.609 4.470 -0.001 0.000 0.273 478 S C -2.069 172.613 174.600 0.137 0.000 1.339 478 S CA -1.062 57.231 58.200 0.155 0.000 1.028 478 S CB 1.221 64.493 63.200 0.119 0.000 0.906 478 S HN 0.418 nan 8.310 nan 0.000 0.528 479 P HA 0.026 nan 4.420 nan 0.000 0.215 479 P C 1.707 179.047 177.300 0.066 0.000 1.153 479 P CA 1.579 64.726 63.100 0.078 0.000 0.853 479 P CB -0.410 31.328 31.700 0.063 0.000 0.788 480 G N -0.149 108.688 108.800 0.061 0.000 2.402 480 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.216 480 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.216 480 G C 1.664 176.591 174.900 0.046 0.000 1.162 480 G CA 0.799 45.925 45.100 0.044 0.000 0.777 480 G HN 0.246 nan 8.290 nan 0.000 0.539 481 E N 0.753 120.997 120.200 0.074 0.000 2.047 481 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 481 E C 2.432 179.067 176.600 0.058 0.000 0.987 481 E CA 0.815 57.264 56.400 0.083 0.000 0.799 481 E CB -0.427 29.371 29.700 0.164 0.000 0.752 481 E HN 0.484 nan 8.360 nan 0.000 0.449 482 I N 0.816 121.430 120.570 0.073 0.000 2.208 482 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 482 I C 1.893 178.030 176.117 0.034 0.000 1.097 482 I CA 1.146 62.476 61.300 0.050 0.000 1.363 482 I CB -0.440 37.608 38.000 0.080 0.000 1.051 482 I HN 0.166 nan 8.210 nan 0.000 0.413 483 N N 0.689 119.410 118.700 0.036 0.000 2.120 483 N HA -0.205 4.535 4.740 -0.001 0.000 0.188 483 N C 1.887 177.402 175.510 0.008 0.000 1.024 483 N CA 1.193 54.258 53.050 0.024 0.000 0.852 483 N CB -0.431 38.071 38.487 0.025 0.000 1.003 483 N HN 0.333 nan 8.380 nan 0.000 0.424 484 R N 0.719 121.219 120.500 -0.001 0.000 2.075 484 R HA -0.018 4.322 4.340 -0.001 0.000 0.232 484 R C 1.900 178.171 176.300 -0.049 0.000 1.126 484 R CA 0.909 56.992 56.100 -0.028 0.000 0.963 484 R CB -0.187 30.090 30.300 -0.040 0.000 0.858 484 R HN -0.037 nan 8.270 nan 0.000 0.435 485 V N 1.102 120.993 119.914 -0.039 0.000 2.295 485 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 485 V C 2.484 178.563 176.094 -0.026 0.000 1.049 485 V CA 1.989 64.259 62.300 -0.050 0.000 1.024 485 V CB -0.780 31.034 31.823 -0.015 0.000 0.648 485 V HN 0.568 nan 8.190 nan 0.000 0.447 486 A N -0.404 122.416 122.820 -0.001 0.000 1.908 486 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 486 A C 2.482 180.074 177.584 0.013 0.000 1.181 486 A CA 2.424 54.470 52.037 0.016 0.000 0.627 486 A CB -0.787 18.229 19.000 0.027 0.000 0.818 486 A HN 0.519 nan 8.150 nan 0.000 0.445 487 S N -1.269 114.433 115.700 0.004 0.000 2.368 487 S HA -0.216 4.254 4.470 -0.001 0.000 0.225 487 S C 2.053 176.654 174.600 0.001 0.000 1.030 487 S CA 1.264 59.467 58.200 0.006 0.000 0.999 487 S CB -0.908 62.291 63.200 -0.001 0.000 0.844 487 S HN 0.805 nan 8.310 nan 0.000 0.459 488 C N 2.067 121.352 119.300 -0.025 0.000 2.429 488 C HA 0.027 4.487 4.460 -0.001 0.000 0.277 488 C C 2.417 177.400 174.990 -0.011 0.000 1.262 488 C CA 0.500 59.496 59.018 -0.037 0.000 1.733 488 C CB -1.595 26.083 27.740 -0.103 0.000 2.010 488 C HN 0.563 nan 8.230 nan 0.000 0.483 489 L N 0.270 121.491 121.223 -0.003 0.000 2.083 489 L HA -0.103 4.237 4.340 -0.001 0.000 0.209 489 L C 3.026 179.912 176.870 0.026 0.000 1.083 489 L CA 1.576 56.428 54.840 0.020 0.000 0.752 489 L CB -0.865 41.222 42.059 0.047 0.000 0.899 489 L HN 0.400 nan 8.230 nan 0.000 0.433 490 R N 0.339 120.863 120.500 0.040 0.000 2.073 490 R HA -0.161 4.178 4.340 -0.001 0.000 0.229 490 R C 2.335 178.707 176.300 0.119 0.000 1.120 490 R CA 1.131 57.270 56.100 0.065 0.000 0.967 490 R CB -0.194 30.142 30.300 0.060 0.000 0.862 490 R HN 0.292 nan 8.270 nan 0.000 0.436 491 K N 1.186 121.646 120.400 0.100 0.000 2.057 491 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 491 K C 1.828 178.581 176.600 0.254 0.000 1.049 491 K CA 1.254 57.627 56.287 0.142 0.000 0.931 491 K CB 0.019 32.566 32.500 0.077 0.000 0.714 491 K HN 0.134 nan 8.250 nan 0.000 0.440 492 L N -0.399 120.897 121.223 0.121 0.000 2.446 492 L HA 0.150 4.489 4.340 -0.001 0.000 0.219 492 L C 0.866 177.585 176.870 -0.251 0.000 1.116 492 L CA 0.430 55.306 54.840 0.060 0.000 0.844 492 L CB 0.130 42.207 42.059 0.031 0.000 0.970 492 L HN 0.590 nan 8.230 nan 0.000 0.457 493 G N 1.089 109.653 108.800 -0.395 0.000 2.248 493 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.263 493 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.263 493 G C -0.141 174.610 174.900 -0.248 0.000 1.082 493 G CA -0.094 44.611 45.100 -0.658 0.000 0.863 493 G HN 0.070 nan 8.290 nan 0.000 0.495 494 V N 0.918 120.791 119.914 -0.068 0.000 2.465 494 V HA 0.426 4.545 4.120 -0.001 0.000 0.279 494 V C -1.083 175.094 176.094 0.138 0.000 1.045 494 V CA -1.518 60.833 62.300 0.084 0.000 0.938 494 V CB 1.462 33.370 31.823 0.142 0.000 0.986 494 V HN 0.250 nan 8.190 nan 0.000 0.467 495 P HA 0.109 nan 4.420 nan 0.000 0.267 495 P C -2.408 174.991 177.300 0.165 0.000 1.201 495 P CA -0.595 62.513 63.100 0.013 0.000 0.775 495 P CB -0.167 31.361 31.700 -0.286 0.000 0.854 496 P HA 0.021 nan 4.420 nan 0.000 0.275 496 P C 0.764 178.207 177.300 0.239 0.000 1.266 496 P CA -0.408 62.785 63.100 0.154 0.000 0.793 496 P CB 0.632 32.378 31.700 0.076 0.000 1.074 497 L N 1.325 122.702 121.223 0.257 0.000 2.021 497 L HA -0.222 4.117 4.340 -0.001 0.000 0.215 497 L C 2.809 179.844 176.870 0.275 0.000 1.074 497 L CA 2.181 57.204 54.840 0.306 0.000 0.760 497 L CB -1.157 41.033 42.059 0.217 0.000 0.889 497 L HN 0.391 nan 8.230 nan 0.000 0.433 498 R N -0.973 119.626 120.500 0.166 0.000 2.105 498 R HA -0.126 4.213 4.340 -0.001 0.000 0.239 498 R C 1.855 178.214 176.300 0.099 0.000 1.135 498 R CA 1.938 58.119 56.100 0.136 0.000 0.967 498 R CB -1.548 28.798 30.300 0.077 0.000 0.861 498 R HN 0.387 nan 8.270 nan 0.000 0.442 499 V N 0.678 120.581 119.914 -0.018 0.000 2.270 499 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 499 V C 2.171 178.181 176.094 -0.141 0.000 1.043 499 V CA 2.038 64.229 62.300 -0.182 0.000 1.014 499 V CB -0.764 30.822 31.823 -0.395 0.000 0.645 499 V HN 0.366 nan 8.190 nan 0.000 0.447 500 W N 0.306 121.711 121.300 0.175 0.000 2.363 500 W HA -0.172 4.487 4.660 -0.001 0.000 0.296 500 W C 2.775 179.500 176.519 0.342 0.000 1.212 500 W CA 1.593 59.092 57.345 0.256 0.000 1.260 500 W CB -0.288 29.332 29.460 0.267 0.000 1.131 500 W HN 0.111 nan 8.180 nan 0.000 0.530 501 R N -0.379 120.433 120.500 0.521 0.000 2.081 501 R HA -0.202 4.138 4.340 -0.001 0.000 0.235 501 R C 2.004 178.389 176.300 0.141 0.000 1.131 501 R CA 2.125 58.444 56.100 0.365 0.000 0.960 501 R CB -0.844 29.657 30.300 0.335 0.000 0.856 501 R HN 0.206 nan 8.270 nan 0.000 0.436 502 H N 0.110 119.212 119.070 0.054 0.000 2.290 502 H HA -0.033 4.523 4.556 -0.001 0.000 0.298 502 H C 2.021 177.319 175.328 -0.049 0.000 1.087 502 H CA 2.540 58.576 56.048 -0.021 0.000 1.291 502 H CB 0.137 29.873 29.762 -0.042 0.000 1.369 502 H HN 0.185 nan 8.280 nan 0.000 0.492 503 R N -0.299 120.271 120.500 0.116 0.000 2.120 503 R HA -0.070 4.269 4.340 -0.001 0.000 0.234 503 R C 2.499 178.761 176.300 -0.063 0.000 1.123 503 R CA 0.912 57.034 56.100 0.037 0.000 0.975 503 R CB -0.198 30.145 30.300 0.071 0.000 0.866 503 R HN 0.344 nan 8.270 nan 0.000 0.446 504 A N 1.303 124.094 122.820 -0.047 0.000 1.930 504 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 504 A C 2.061 179.370 177.584 -0.457 0.000 1.175 504 A CA 1.032 52.873 52.037 -0.326 0.000 0.627 504 A CB -0.277 18.560 19.000 -0.272 0.000 0.815 504 A HN 0.199 nan 8.150 nan 0.000 0.443 505 R N -0.565 119.744 120.500 -0.318 0.000 2.081 505 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 505 R C 2.657 178.798 176.300 -0.265 0.000 1.131 505 R CA 1.506 57.429 56.100 -0.296 0.000 0.960 505 R CB -0.429 29.707 30.300 -0.274 0.000 0.856 505 R HN 0.578 nan 8.270 nan 0.000 0.436 506 S N 0.404 115.961 115.700 -0.238 0.000 2.356 506 S HA -0.102 4.367 4.470 -0.001 0.000 0.223 506 S C 2.085 176.572 174.600 -0.189 0.000 1.032 506 S CA 1.273 59.365 58.200 -0.179 0.000 1.005 506 S CB -0.163 62.963 63.200 -0.123 0.000 0.867 506 S HN 0.112 nan 8.310 nan 0.000 0.449 507 V N 2.450 122.205 119.914 -0.265 0.000 2.332 507 V HA -0.160 3.959 4.120 -0.001 0.000 0.248 507 V C 2.766 178.662 176.094 -0.330 0.000 1.055 507 V CA 2.316 64.429 62.300 -0.311 0.000 1.038 507 V CB -0.859 30.651 31.823 -0.523 0.000 0.651 507 V HN 0.534 nan 8.190 nan 0.000 0.450 508 R N 0.257 120.496 120.500 -0.436 0.000 2.080 508 R HA -0.186 4.153 4.340 -0.001 0.000 0.236 508 R C 2.324 178.553 176.300 -0.119 0.000 1.137 508 R CA 1.865 57.826 56.100 -0.233 0.000 0.943 508 R CB -0.553 29.622 30.300 -0.210 0.000 0.846 508 R HN 0.463 nan 8.270 nan 0.000 0.431 509 A N 0.873 123.614 122.820 -0.133 0.000 1.908 509 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 509 A C 2.226 179.775 177.584 -0.057 0.000 1.181 509 A CA 1.744 53.728 52.037 -0.089 0.000 0.627 509 A CB -0.487 18.454 19.000 -0.098 0.000 0.818 509 A HN 0.356 nan 8.150 nan 0.000 0.445 510 R N -0.529 119.935 120.500 -0.060 0.000 2.073 510 R HA -0.020 4.319 4.340 -0.001 0.000 0.234 510 R C 2.100 178.405 176.300 0.007 0.000 1.134 510 R CA 1.550 57.635 56.100 -0.025 0.000 0.952 510 R CB -0.542 29.744 30.300 -0.024 0.000 0.850 510 R HN 0.559 nan 8.270 nan 0.000 0.433 511 L N 0.146 121.380 121.223 0.019 0.000 2.046 511 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 511 L C 2.229 179.127 176.870 0.046 0.000 1.077 511 L CA 1.172 56.052 54.840 0.067 0.000 0.747 511 L CB -0.459 41.664 42.059 0.106 0.000 0.896 511 L HN 0.228 nan 8.230 nan 0.000 0.432 512 L N -0.936 120.297 121.223 0.017 0.000 2.046 512 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 512 L C 2.693 179.568 176.870 0.010 0.000 1.077 512 L CA 1.202 56.048 54.840 0.009 0.000 0.747 512 L CB -0.524 41.526 42.059 -0.014 0.000 0.896 512 L HN 0.194 nan 8.230 nan 0.000 0.432 513 S N -0.699 115.003 115.700 0.003 0.000 2.419 513 S HA -0.206 4.263 4.470 -0.001 0.000 0.235 513 S C 1.822 176.431 174.600 0.015 0.000 1.019 513 S CA 1.096 59.298 58.200 0.004 0.000 0.982 513 S CB -0.196 63.003 63.200 -0.002 0.000 0.789 513 S HN 0.484 nan 8.310 nan 0.000 0.490 514 Q N 0.407 120.224 119.800 0.028 0.000 2.435 514 Q HA 0.200 4.539 4.340 -0.001 0.000 0.207 514 Q C 1.379 177.402 176.000 0.037 0.000 0.956 514 Q CA 0.347 56.172 55.803 0.037 0.000 0.917 514 Q CB -0.167 28.604 28.738 0.055 0.000 0.997 514 Q HN 0.555 nan 8.270 nan 0.000 0.497 515 G N 0.336 109.156 108.800 0.034 0.000 2.692 515 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.248 515 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.248 515 G C 0.470 175.395 174.900 0.041 0.000 1.340 515 G CA -0.158 44.961 45.100 0.032 0.000 0.896 515 G HN 0.698 nan 8.290 nan 0.000 0.570 516 G N -0.938 107.882 108.800 0.035 0.000 2.594 516 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.297 516 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.297 516 G C 1.058 175.984 174.900 0.044 0.000 1.273 516 G CA 1.646 46.768 45.100 0.037 0.000 0.974 516 G HN 1.654 nan 8.290 nan 0.000 0.552 517 R N 0.274 120.803 120.500 0.049 0.000 2.105 517 R HA 0.178 4.517 4.340 -0.001 0.000 0.239 517 R C 3.204 179.556 176.300 0.086 0.000 1.135 517 R CA 2.386 58.520 56.100 0.057 0.000 0.967 517 R CB -0.721 29.619 30.300 0.066 0.000 0.861 517 R HN 0.801 nan 8.270 nan 0.000 0.442 518 A N 0.997 123.880 122.820 0.106 0.000 1.940 518 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 518 A C 2.345 179.992 177.584 0.106 0.000 1.176 518 A CA 1.713 53.834 52.037 0.141 0.000 0.631 518 A CB -0.784 18.296 19.000 0.134 0.000 0.814 518 A HN 0.393 nan 8.150 nan 0.000 0.446 519 A N -1.012 121.853 122.820 0.075 0.000 1.898 519 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 519 A C 2.298 179.924 177.584 0.069 0.000 1.181 519 A CA 2.203 54.275 52.037 0.058 0.000 0.620 519 A CB -1.210 17.816 19.000 0.044 0.000 0.819 519 A HN 0.428 nan 8.150 nan 0.000 0.442 520 T N -0.619 113.978 114.554 0.071 0.000 2.708 520 T HA -0.204 4.145 4.350 -0.001 0.000 0.266 520 T C 1.916 176.665 174.700 0.082 0.000 1.037 520 T CA 1.589 63.744 62.100 0.092 0.000 1.146 520 T CB -0.759 68.097 68.868 -0.020 0.000 0.865 520 T HN 0.564 nan 8.240 nan 0.000 0.435 521 C N 1.375 120.694 119.300 0.032 0.000 2.398 521 C HA -0.031 4.429 4.460 -0.001 0.000 0.276 521 C C 3.115 178.084 174.990 -0.035 0.000 1.222 521 C CA 0.687 59.677 59.018 -0.046 0.000 1.746 521 C CB -1.564 26.186 27.740 0.016 0.000 2.039 521 C HN 0.753 nan 8.230 nan 0.000 0.470 522 G N -0.166 108.681 108.800 0.078 0.000 2.421 522 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.216 522 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.216 522 G C 1.616 176.558 174.900 0.069 0.000 1.171 522 G CA 1.122 46.316 45.100 0.156 0.000 0.775 522 G HN 0.643 nan 8.290 nan 0.000 0.543 523 K N -0.836 119.566 120.400 0.004 0.000 2.026 523 K HA -0.116 4.204 4.320 -0.001 0.000 0.208 523 K C 2.229 178.653 176.600 -0.294 0.000 1.048 523 K CA 1.413 57.626 56.287 -0.123 0.000 0.929 523 K CB -0.265 32.177 32.500 -0.097 0.000 0.713 523 K HN 0.410 nan 8.250 nan 0.000 0.439 524 Y N 0.546 120.645 120.300 -0.336 0.000 2.230 524 Y HA 0.024 4.573 4.550 -0.001 0.000 0.294 524 Y C 2.017 177.623 175.900 -0.490 0.000 1.120 524 Y CA 0.680 58.413 58.100 -0.611 0.000 1.129 524 Y CB -0.240 37.498 38.460 -1.204 0.000 1.040 524 Y HN -0.065 nan 8.280 nan 0.000 0.519 525 L N -1.513 119.507 121.223 -0.338 0.000 2.131 525 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 525 L C 0.756 177.257 176.870 -0.615 0.000 1.092 525 L CA 1.474 56.011 54.840 -0.505 0.000 0.759 525 L CB -0.435 41.012 42.059 -1.020 0.000 0.903 525 L HN 0.188 nan 8.230 nan 0.000 0.435 526 F N -1.775 118.112 119.950 -0.105 0.000 2.735 526 F HA 0.180 4.706 4.527 -0.001 0.000 0.304 526 F C 1.678 177.156 175.800 -0.536 0.000 1.119 526 F CA -0.414 57.322 58.000 -0.441 0.000 1.280 526 F CB -0.824 37.925 39.000 -0.418 0.000 0.994 526 F HN 0.015 nan 8.300 nan 0.000 0.520 527 N N 1.031 119.643 118.700 -0.145 0.000 2.289 527 N HA -0.175 4.564 4.740 -0.001 0.000 0.184 527 N C 1.901 177.382 175.510 -0.049 0.000 1.016 527 N CA 1.424 54.409 53.050 -0.109 0.000 0.872 527 N CB -0.078 38.363 38.487 -0.076 0.000 0.973 527 N HN 0.583 nan 8.380 nan 0.000 0.433 528 W N 0.098 121.440 121.300 0.069 0.000 2.465 528 W HA 0.076 4.736 4.660 -0.000 0.000 0.268 528 W C 1.407 177.982 176.519 0.094 0.000 1.242 528 W CA 0.592 57.986 57.345 0.082 0.000 1.248 528 W CB -0.586 28.939 29.460 0.108 0.000 1.118 528 W HN -0.008 nan 8.180 nan 0.000 0.587 529 A N 1.546 124.026 122.820 -0.565 0.000 2.132 529 A HA 0.182 4.501 4.320 -0.001 0.000 0.213 529 A C 1.207 178.665 177.584 -0.209 0.000 1.154 529 A CA 0.966 52.686 52.037 -0.529 0.000 0.753 529 A CB -0.853 17.544 19.000 -1.004 0.000 0.826 529 A HN 0.117 nan 8.150 nan 0.000 0.469 530 V N -3.182 116.631 119.914 -0.168 0.000 2.863 530 V HA 0.385 4.504 4.120 -0.001 0.000 0.307 530 V C 0.895 176.958 176.094 -0.051 0.000 1.061 530 V CA -0.620 61.616 62.300 -0.108 0.000 1.024 530 V CB 1.258 33.012 31.823 -0.115 0.000 1.049 530 V HN 0.308 nan 8.190 nan 0.000 0.471 531 K N 0.736 121.109 120.400 -0.045 0.000 2.021 531 K HA 0.061 4.381 4.320 -0.001 0.000 0.205 531 K C 0.666 177.246 176.600 -0.034 0.000 1.047 531 K CA 1.461 57.731 56.287 -0.028 0.000 0.943 531 K CB -0.157 32.327 32.500 -0.026 0.000 0.725 531 K HN 0.813 nan 8.250 nan 0.000 0.439 532 T N 3.649 118.177 114.554 -0.044 0.000 2.997 532 T HA 0.143 4.493 4.350 -0.001 0.000 0.311 532 T C -0.365 174.301 174.700 -0.056 0.000 1.079 532 T CA -0.464 61.608 62.100 -0.046 0.000 0.982 532 T CB 0.516 69.358 68.868 -0.044 0.000 1.032 532 T HN -0.033 nan 8.240 nan 0.000 0.581 533 K N 2.545 122.914 120.400 -0.053 0.000 2.469 533 K HA 0.190 4.510 4.320 -0.001 0.000 0.274 533 K C 0.275 176.830 176.600 -0.076 0.000 0.983 533 K CA -0.466 55.784 56.287 -0.062 0.000 0.974 533 K CB 0.616 33.089 32.500 -0.046 0.000 0.913 533 K HN 0.273 nan 8.250 nan 0.000 0.493 534 L N 2.281 123.440 121.223 -0.107 0.000 2.469 534 L HA 0.084 4.424 4.340 -0.001 0.000 0.253 534 L C 2.035 178.830 176.870 -0.125 0.000 1.143 534 L CA 0.226 54.991 54.840 -0.126 0.000 0.804 534 L CB 0.382 42.333 42.059 -0.179 0.000 1.214 534 L HN 0.666 nan 8.230 nan 0.000 0.476 535 K N 0.508 120.838 120.400 -0.118 0.000 2.001 535 K HA -0.183 4.137 4.320 -0.001 0.000 0.214 535 K C 0.104 176.643 176.600 -0.100 0.000 1.050 535 K CA 1.166 57.402 56.287 -0.086 0.000 0.934 535 K CB -0.484 31.978 32.500 -0.062 0.000 0.718 535 K HN 0.214 nan 8.250 nan 0.000 0.443 536 L N 2.321 123.417 121.223 -0.213 0.000 3.671 536 L HA -0.163 4.176 4.340 -0.001 0.000 0.609 536 L C -0.012 176.882 176.870 0.040 0.000 1.251 536 L CA 1.365 56.063 54.840 -0.236 0.000 0.934 536 L CB -2.241 39.717 42.059 -0.169 0.000 1.496 536 L HN 0.756 nan 8.230 nan 0.000 0.854 537 T N -1.684 112.932 114.554 0.103 0.000 2.923 537 T HA 0.854 5.203 4.350 -0.001 0.000 0.281 537 T C -1.963 172.877 174.700 0.234 0.000 0.995 537 T CA -1.966 60.218 62.100 0.140 0.000 0.985 537 T CB 1.780 70.700 68.868 0.088 0.000 1.114 537 T HN 0.068 nan 8.240 nan 0.000 0.548 538 P HA 0.302 nan 4.420 nan 0.000 0.273 538 P C -0.744 176.599 177.300 0.072 0.000 1.252 538 P CA -0.187 62.980 63.100 0.112 0.000 0.809 538 P CB 0.238 31.976 31.700 0.064 0.000 1.017 539 I N -0.272 120.294 120.570 -0.008 0.000 2.569 539 I HA 0.250 4.419 4.170 -0.001 0.000 0.290 539 I C -1.752 174.338 176.117 -0.046 0.000 1.088 539 I CA -2.106 59.153 61.300 -0.068 0.000 1.047 539 I CB 2.020 39.889 38.000 -0.219 0.000 1.237 539 I HN 0.256 nan 8.210 nan 0.000 0.421 540 P HA -0.156 nan 4.420 nan 0.000 0.200 540 P C 1.517 178.798 177.300 -0.032 0.000 1.007 540 P CA 1.178 64.264 63.100 -0.023 0.000 0.916 540 P CB 0.082 31.773 31.700 -0.014 0.000 0.696 541 A N -0.361 122.440 122.820 -0.031 0.000 2.131 541 A HA -0.300 4.019 4.320 -0.001 0.000 0.224 541 A C 2.227 179.785 177.584 -0.043 0.000 1.172 541 A CA 2.479 54.497 52.037 -0.031 0.000 0.672 541 A CB -1.770 17.215 19.000 -0.025 0.000 0.815 541 A HN 0.302 nan 8.150 nan 0.000 0.477 542 A N 0.299 123.085 122.820 -0.056 0.000 1.917 542 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 542 A C 2.407 179.949 177.584 -0.070 0.000 1.182 542 A CA 2.445 54.441 52.037 -0.067 0.000 0.633 542 A CB -1.106 17.853 19.000 -0.069 0.000 0.819 542 A HN 1.270 nan 8.150 nan 0.000 0.448 543 S N 0.055 115.722 115.700 -0.055 0.000 2.547 543 S HA -0.146 4.324 4.470 -0.001 0.000 0.235 543 S C 1.616 176.185 174.600 -0.053 0.000 0.980 543 S CA 0.995 59.162 58.200 -0.054 0.000 0.941 543 S CB -0.446 62.732 63.200 -0.038 0.000 0.763 543 S HN 0.880 nan 8.310 nan 0.000 0.532 544 Q N 0.430 120.201 119.800 -0.049 0.000 2.392 544 Q HA 0.326 4.666 4.340 -0.001 0.000 0.203 544 Q C 0.169 176.139 176.000 -0.049 0.000 0.917 544 Q CA -0.224 55.555 55.803 -0.040 0.000 0.939 544 Q CB -0.378 28.345 28.738 -0.025 0.000 1.063 544 Q HN 0.471 nan 8.270 nan 0.000 0.516 545 L N 2.331 123.508 121.223 -0.076 0.000 2.416 545 L HA 0.131 4.471 4.340 -0.001 0.000 0.272 545 L C 0.193 176.987 176.870 -0.127 0.000 1.161 545 L CA -0.269 54.510 54.840 -0.101 0.000 0.845 545 L CB 0.563 42.529 42.059 -0.155 0.000 1.119 545 L HN 0.132 nan 8.230 nan 0.000 0.464 546 D N 3.919 124.264 120.400 -0.093 0.000 2.494 546 D HA 0.119 4.758 4.640 -0.001 0.000 0.217 546 D C 0.239 176.446 176.300 -0.153 0.000 1.153 546 D CA -0.343 53.608 54.000 -0.082 0.000 0.954 546 D CB 0.934 41.729 40.800 -0.009 0.000 1.034 546 D HN 0.277 nan 8.370 nan 0.000 0.518 547 L N 2.496 123.525 121.223 -0.325 0.000 2.653 547 L HA 0.053 4.392 4.340 -0.001 0.000 0.232 547 L C 1.024 177.739 176.870 -0.258 0.000 1.169 547 L CA 0.043 54.486 54.840 -0.663 0.000 0.951 547 L CB -0.809 40.740 42.059 -0.851 0.000 1.181 547 L HN 0.234 nan 8.230 nan 0.000 0.460 548 S N -0.415 115.244 115.700 -0.068 0.000 2.430 548 S HA 0.518 4.988 4.470 -0.001 0.000 0.282 548 S C 1.192 175.846 174.600 0.091 0.000 1.186 548 S CA 0.119 58.331 58.200 0.021 0.000 1.060 548 S CB 0.637 63.848 63.200 0.019 0.000 0.966 548 S HN 0.552 nan 8.310 nan 0.000 0.501 549 G N 2.790 111.657 108.800 0.111 0.000 2.184 549 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.206 549 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.206 549 G C 0.348 175.317 174.900 0.115 0.000 0.995 549 G CA -0.034 45.122 45.100 0.092 0.000 0.651 549 G HN 0.640 nan 8.290 nan 0.000 0.511 550 W N 0.299 121.458 121.300 -0.234 0.000 2.407 550 W HA 0.465 5.124 4.660 -0.001 0.000 0.305 550 W C 1.043 177.132 176.519 -0.716 0.000 1.196 550 W CA 1.195 58.174 57.345 -0.610 0.000 1.311 550 W CB -0.183 28.677 29.460 -1.000 0.000 1.135 550 W HN 0.186 nan 8.180 nan 0.000 0.514 551 F N -0.417 119.699 119.950 0.276 0.000 2.449 551 F HA 0.326 4.853 4.527 -0.001 0.000 0.329 551 F C 0.494 176.417 175.800 0.206 0.000 1.245 551 F CA -0.519 57.646 58.000 0.276 0.000 1.193 551 F CB -0.054 39.081 39.000 0.225 0.000 1.425 551 F HN -0.391 nan 8.300 nan 0.000 0.544 552 V N 0.047 120.141 119.914 0.299 0.000 3.090 552 V HA 0.626 4.746 4.120 -0.001 0.000 0.237 552 V C 0.801 177.011 176.094 0.194 0.000 1.209 552 V CA 0.603 63.027 62.300 0.206 0.000 1.209 552 V CB 0.608 32.530 31.823 0.166 0.000 0.971 552 V HN 0.450 nan 8.190 nan 0.000 0.477 553 A N -0.673 122.211 122.820 0.107 0.000 2.602 553 A HA 0.787 5.106 4.320 -0.001 0.000 0.290 553 A C -0.290 176.892 177.584 -0.670 0.000 1.114 553 A CA 0.087 52.036 52.037 -0.148 0.000 0.683 553 A CB 1.080 19.866 19.000 -0.358 0.000 1.281 553 A HN 0.390 nan 8.150 nan 0.000 0.416 554 G N -1.361 106.753 108.800 -1.143 0.000 2.400 554 G HA2 0.542 4.501 3.960 -0.001 0.000 0.301 554 G HA3 0.542 4.501 3.960 -0.001 0.000 0.301 554 G C -0.863 173.315 174.900 -1.203 0.000 1.154 554 G CA -0.082 43.948 45.100 -1.784 0.000 0.852 554 G HN 0.621 nan 8.290 nan 0.000 0.511 555 Y N 0.513 120.602 120.300 -0.351 0.000 2.830 555 Y HA 0.287 4.837 4.550 -0.001 0.000 0.255 555 Y C 1.331 177.180 175.900 -0.083 0.000 1.130 555 Y CA -0.832 57.185 58.100 -0.138 0.000 1.217 555 Y CB 0.306 38.745 38.460 -0.035 0.000 1.296 555 Y HN 0.525 nan 8.280 nan 0.000 0.571 556 S N 0.804 116.496 115.700 -0.013 0.000 2.593 556 S HA 0.265 4.734 4.470 -0.001 0.000 0.300 556 S C 1.560 176.199 174.600 0.065 0.000 1.267 556 S CA 1.541 59.766 58.200 0.041 0.000 1.065 556 S CB 0.052 63.277 63.200 0.043 0.000 0.807 556 S HN 1.097 nan 8.310 nan 0.000 0.499 557 G N 3.626 112.466 108.800 0.068 0.000 2.196 557 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.268 557 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.268 557 G C 0.921 175.868 174.900 0.078 0.000 0.975 557 G CA 0.572 45.713 45.100 0.069 0.000 0.648 557 G HN 1.426 nan 8.290 nan 0.000 0.538 558 G N -0.185 108.674 108.800 0.097 0.000 2.848 558 G HA2 0.329 4.289 3.960 -0.001 0.000 0.208 558 G HA3 0.329 4.289 3.960 -0.001 0.000 0.208 558 G C 0.562 175.508 174.900 0.078 0.000 1.152 558 G CA 1.156 46.330 45.100 0.124 0.000 0.789 558 G HN 1.237 nan 8.290 nan 0.000 0.531 559 D N -0.665 119.753 120.400 0.029 0.000 2.699 559 D HA -0.158 4.481 4.640 -0.001 0.000 0.239 559 D C -0.164 176.103 176.300 -0.056 0.000 1.136 559 D CA 0.348 54.337 54.000 -0.019 0.000 0.668 559 D CB -1.186 39.608 40.800 -0.010 0.000 1.060 559 D HN 0.112 nan 8.370 nan 0.000 0.429 560 I N 1.277 121.798 120.570 -0.081 0.000 2.441 560 I HA 0.427 4.597 4.170 -0.001 0.000 0.295 560 I C 0.002 175.981 176.117 -0.230 0.000 0.994 560 I CA -0.768 60.397 61.300 -0.225 0.000 1.144 560 I CB 1.263 39.027 38.000 -0.393 0.000 1.314 560 I HN 0.113 nan 8.210 nan 0.000 0.445 561 Y N 5.594 125.578 120.300 -0.526 0.000 2.512 561 Y HA 0.592 5.142 4.550 -0.001 0.000 0.348 561 Y C -1.337 174.089 175.900 -0.789 0.000 0.990 561 Y CA -0.631 57.160 58.100 -0.514 0.000 1.033 561 Y CB 1.700 39.961 38.460 -0.332 0.000 1.259 561 Y HN 0.611 nan 8.280 nan 0.000 0.461 562 H N 1.594 119.831 119.070 -1.389 0.000 2.966 562 H HA 0.431 4.987 4.556 -0.001 0.000 0.347 562 H C -1.130 173.515 175.328 -1.139 0.000 1.048 562 H CA -0.858 54.551 56.048 -1.065 0.000 1.295 562 H CB 1.899 31.121 29.762 -0.900 0.000 1.744 562 H HN 0.521 nan 8.280 nan 0.000 0.513 563 S N 3.233 118.605 115.700 -0.547 0.000 2.452 563 S HA 0.163 4.633 4.470 -0.001 0.000 0.284 563 S C 0.270 174.865 174.600 -0.007 0.000 1.171 563 S CA -0.648 57.413 58.200 -0.232 0.000 1.064 563 S CB 0.465 63.671 63.200 0.009 0.000 0.967 563 S HN 0.402 nan 8.310 nan 0.000 0.484 564 L N 0.000 121.282 121.223 0.099 0.000 2.949 564 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 564 L CA 0.000 54.976 54.840 0.227 0.000 0.813 564 L CB 0.000 42.237 42.059 0.297 0.000 0.961 564 L HN 0.000 nan 8.230 nan 0.000 0.502