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 2pce_1_C DATA FIRST_RESID 1 DATA SEQUENCE LKITRIDIHR TDLPVRGGVY RLSGGREYHS YDATIVSIET DTGLTGWGES DATA SEQUENCE TPFGSTYIAA HAGGTRAALE LLAPAILGMD PRQHDRIWDR MRDTLKGHRD DATA SEQUENCE ARAALDIACW DIAAQAAGLP LCDMTGGRVA GPVPVISSIG GDTPEAMRAK DATA SEQUENCE VARHRAQGFK GHSIKIGASE AEGGPALDAE RITACLADRQ PGEWYLADAN DATA SEQUENCE NGLTVEHALR MLSLLPPGLD IVLEAPCASW AETKSLRARC ALPLLLDELI DATA SEQUENCE QTETDLIAAI RDDLCDGVGL KVSKQGGITP MLRQRAIAAA AGMVMSVQDT DATA SEQUENCE VGSQISFAAI LHLAQSTPRH LLRCALDTRA MTTAELAEID APLRDGGASA DATA SEQUENCE PSDPGLGLRV NRDALGTPVK TF 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.845 176.870 -0.042 0.000 1.165 1 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 1 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 2 K N 4.922 125.298 120.400 -0.040 0.000 2.523 2 K HA 0.591 4.911 4.320 0.000 0.000 0.257 2 K C -1.332 175.243 176.600 -0.041 0.000 0.932 2 K CA -0.763 55.501 56.287 -0.039 0.000 0.812 2 K CB 2.426 34.907 32.500 -0.032 0.000 1.326 2 K HN 0.550 nan 8.250 nan 0.000 0.433 3 I N 2.213 122.756 120.570 -0.044 0.000 2.496 3 I HA 0.007 4.177 4.170 0.000 0.000 0.285 3 I C 1.480 177.576 176.117 -0.034 0.000 1.080 3 I CA 0.314 61.587 61.300 -0.045 0.000 1.404 3 I CB 1.158 39.128 38.000 -0.051 0.000 1.403 3 I HN 0.824 nan 8.210 nan 0.000 0.539 4 T N 2.492 117.027 114.554 -0.031 0.000 3.056 4 T HA 0.214 4.564 4.350 0.000 0.000 0.243 4 T C 0.757 175.453 174.700 -0.007 0.000 0.995 4 T CA -0.184 61.905 62.100 -0.019 0.000 1.091 4 T CB 0.328 69.185 68.868 -0.018 0.000 0.990 4 T HN 0.497 nan 8.240 nan 0.000 0.464 5 R N 0.272 120.763 120.500 -0.016 0.000 2.574 5 R HA 0.691 5.031 4.340 0.000 0.000 0.288 5 R C -1.942 174.350 176.300 -0.013 0.000 1.004 5 R CA -0.796 55.303 56.100 -0.001 0.000 0.895 5 R CB 1.603 31.896 30.300 -0.012 0.000 1.191 5 R HN 0.296 nan 8.270 nan 0.000 0.444 6 I N 3.418 124.014 120.570 0.044 0.000 2.418 6 I HA 0.315 4.485 4.170 0.000 0.000 0.287 6 I C -0.818 175.340 176.117 0.067 0.000 1.008 6 I CA -0.764 60.559 61.300 0.039 0.000 1.104 6 I CB 2.041 40.078 38.000 0.062 0.000 1.264 6 I HN 0.387 nan 8.210 nan 0.000 0.438 7 D N 7.461 127.822 120.400 -0.065 0.000 2.278 7 D HA 0.521 5.161 4.640 0.000 0.000 0.245 7 D C -0.449 175.673 176.300 -0.295 0.000 1.052 7 D CA -0.196 53.722 54.000 -0.136 0.000 0.834 7 D CB 2.861 43.585 40.800 -0.126 0.000 1.194 7 D HN 0.275 nan 8.370 nan 0.000 0.481 8 I N 2.350 122.800 120.570 -0.200 0.000 2.339 8 I HA 0.204 4.374 4.170 0.000 0.000 0.290 8 I C -0.041 175.989 176.117 -0.144 0.000 0.994 8 I CA -0.466 60.735 61.300 -0.165 0.000 1.191 8 I CB 0.876 38.895 38.000 0.032 0.000 1.343 8 I HN 0.205 nan 8.210 nan 0.000 0.458 9 H N 4.890 124.034 119.070 0.123 0.000 2.529 9 H HA 0.613 5.169 4.556 0.000 0.000 0.348 9 H C -0.541 174.845 175.328 0.096 0.000 1.152 9 H CA -1.031 55.086 56.048 0.114 0.000 1.202 9 H CB 1.709 31.562 29.762 0.152 0.000 1.562 9 H HN 0.445 nan 8.280 nan 0.000 0.515 10 R N 1.907 122.531 120.500 0.206 0.000 2.494 10 R HA 0.461 4.801 4.340 0.000 0.000 0.305 10 R C -1.054 175.313 176.300 0.113 0.000 0.959 10 R CA -0.353 55.828 56.100 0.134 0.000 0.864 10 R CB 1.721 32.080 30.300 0.098 0.000 1.159 10 R HN 0.731 nan 8.270 nan 0.000 0.446 11 T N 0.971 115.584 114.554 0.099 0.000 2.669 11 T HA 0.342 4.692 4.350 0.000 0.000 0.283 11 T C -1.671 173.070 174.700 0.068 0.000 1.019 11 T CA -0.574 61.569 62.100 0.072 0.000 1.039 11 T CB 1.629 70.532 68.868 0.058 0.000 1.374 11 T HN 0.670 nan 8.240 nan 0.000 0.523 12 D N 0.341 120.774 120.400 0.055 0.000 2.646 12 D HA 0.570 5.210 4.640 0.000 0.000 0.245 12 D C -1.148 175.186 176.300 0.057 0.000 1.099 12 D CA -0.466 53.567 54.000 0.055 0.000 0.849 12 D CB 1.133 41.953 40.800 0.033 0.000 1.448 12 D HN 0.464 nan 8.370 nan 0.000 0.489 13 L N 4.258 125.530 121.223 0.083 0.000 2.316 13 L HA 0.504 4.844 4.340 0.000 0.000 0.280 13 L C -2.304 174.614 176.870 0.081 0.000 1.006 13 L CA -1.996 52.905 54.840 0.102 0.000 0.836 13 L CB 1.674 43.831 42.059 0.163 0.000 1.221 13 L HN 0.219 nan 8.230 nan 0.000 0.418 14 P HA 0.112 nan 4.420 nan 0.000 0.276 14 P C -0.091 177.228 177.300 0.033 0.000 1.230 14 P CA -0.316 62.787 63.100 0.005 0.000 0.776 14 P CB 1.044 32.750 31.700 0.010 0.000 0.888 15 V N 4.279 124.184 119.914 -0.016 0.000 2.673 15 V HA -0.011 4.109 4.120 0.000 0.000 0.303 15 V C 1.211 177.355 176.094 0.083 0.000 1.046 15 V CA 0.334 62.669 62.300 0.058 0.000 1.126 15 V CB -0.251 31.582 31.823 0.016 0.000 0.934 15 V HN 0.506 nan 8.190 nan 0.000 0.487 16 R N 3.401 123.966 120.500 0.109 0.000 2.297 16 R HA 0.567 4.907 4.340 0.000 0.000 0.308 16 R C 0.439 176.798 176.300 0.100 0.000 1.029 16 R CA 0.750 56.900 56.100 0.083 0.000 0.929 16 R CB 0.802 31.142 30.300 0.067 0.000 1.046 16 R HN 1.119 nan 8.270 nan 0.000 0.461 17 G N 2.004 110.845 108.800 0.069 0.000 2.698 17 G HA2 -0.193 3.767 3.960 0.000 0.000 0.225 17 G HA3 -0.193 3.767 3.960 0.000 0.000 0.225 17 G C 0.015 174.963 174.900 0.080 0.000 1.345 17 G CA -0.639 44.501 45.100 0.067 0.000 0.871 17 G HN 0.912 nan 8.290 nan 0.000 0.540 18 G N -1.635 107.207 108.800 0.071 0.000 2.611 18 G HA2 0.583 4.543 3.960 0.000 0.000 0.273 18 G HA3 0.583 4.543 3.960 0.000 0.000 0.273 18 G C 0.836 175.796 174.900 0.100 0.000 1.305 18 G CA 0.605 45.748 45.100 0.073 0.000 1.010 18 G HN 2.000 nan 8.290 nan 0.000 0.509 19 V N -0.240 119.728 119.914 0.091 0.000 2.644 19 V HA 0.056 4.176 4.120 0.000 0.000 0.305 19 V C -0.502 175.645 176.094 0.088 0.000 1.053 19 V CA 0.054 62.388 62.300 0.057 0.000 1.186 19 V CB -0.088 31.747 31.823 0.020 0.000 0.895 19 V HN 0.497 nan 8.190 nan 0.000 0.490 20 Y N 8.032 128.352 120.300 0.033 0.000 2.350 20 Y HA 0.554 5.104 4.550 0.000 0.000 0.340 20 Y C 0.649 176.676 175.900 0.211 0.000 1.006 20 Y CA -0.460 57.731 58.100 0.151 0.000 1.166 20 Y CB 0.546 39.157 38.460 0.252 0.000 1.168 20 Y HN 0.648 nan 8.280 nan 0.000 0.502 21 R N 6.598 127.097 120.500 -0.000 0.000 2.589 21 R HA 0.645 4.985 4.340 0.000 0.000 0.293 21 R C -1.311 175.078 176.300 0.149 0.000 0.963 21 R CA -0.875 55.292 56.100 0.112 0.000 0.905 21 R CB 1.850 32.153 30.300 0.005 0.000 1.144 21 R HN 0.642 nan 8.270 nan 0.000 0.459 22 L N 0.679 122.069 121.223 0.279 0.000 2.279 22 L HA 0.431 4.771 4.340 0.000 0.000 0.262 22 L C 0.507 177.460 176.870 0.138 0.000 1.019 22 L CA -1.104 53.879 54.840 0.239 0.000 0.823 22 L CB 2.118 44.414 42.059 0.394 0.000 1.358 22 L HN 0.758 nan 8.230 nan 0.000 0.432 23 S N -0.395 115.358 115.700 0.089 0.000 2.559 23 S HA 0.251 4.721 4.470 0.000 0.000 0.282 23 S C 0.993 175.626 174.600 0.055 0.000 1.336 23 S CA 0.223 58.448 58.200 0.042 0.000 1.037 23 S CB 0.796 63.996 63.200 0.000 0.000 0.853 23 S HN 1.180 nan 8.310 nan 0.000 0.523 24 G N 0.958 109.776 108.800 0.030 0.000 2.143 24 G HA2 0.185 4.145 3.960 0.000 0.000 0.248 24 G HA3 0.185 4.145 3.960 0.000 0.000 0.248 24 G C 1.144 176.063 174.900 0.032 0.000 0.991 24 G CA 0.470 45.587 45.100 0.029 0.000 0.689 24 G HN 2.500 nan 8.290 nan 0.000 0.522 25 G N -1.377 107.443 108.800 0.033 0.000 2.160 25 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 25 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 25 G C 0.295 175.196 174.900 0.002 0.000 1.022 25 G CA 0.901 46.011 45.100 0.017 0.000 0.741 25 G HN 1.042 nan 8.290 nan 0.000 0.508 26 R N 0.220 120.740 120.500 0.034 0.000 2.357 26 R HA 0.600 4.940 4.340 0.000 0.000 0.296 26 R C 0.021 176.269 176.300 -0.087 0.000 1.052 26 R CA -0.140 55.942 56.100 -0.031 0.000 0.988 26 R CB 1.015 31.403 30.300 0.148 0.000 1.025 26 R HN 0.438 nan 8.270 nan 0.000 0.469 27 E N 1.963 121.931 120.200 -0.386 0.000 2.292 27 E HA 0.292 4.643 4.350 0.000 0.000 0.272 27 E C -1.510 174.652 176.600 -0.730 0.000 0.881 27 E CA -0.722 55.469 56.400 -0.348 0.000 0.754 27 E CB 2.028 31.575 29.700 -0.255 0.000 1.201 27 E HN 0.404 nan 8.360 nan 0.000 0.425 28 Y N 1.088 121.251 120.300 -0.229 0.000 2.391 28 Y HA 0.322 4.872 4.550 0.000 0.000 0.341 28 Y C 0.796 176.381 175.900 -0.524 0.000 0.965 28 Y CA -0.639 57.247 58.100 -0.357 0.000 1.067 28 Y CB 1.467 39.730 38.460 -0.328 0.000 1.199 28 Y HN 0.625 nan 8.280 nan 0.000 0.450 29 H N 0.450 119.411 119.070 -0.180 0.000 2.501 29 H HA 0.232 4.788 4.556 0.000 0.000 0.281 29 H C 0.355 175.509 175.328 -0.290 0.000 0.988 29 H CA 0.828 56.773 56.048 -0.171 0.000 1.232 29 H CB 1.121 30.813 29.762 -0.116 0.000 1.455 29 H HN 0.555 nan 8.280 nan 0.000 0.501 30 S N -0.547 114.976 115.700 -0.296 0.000 2.671 30 S HA 0.584 5.054 4.470 0.000 0.000 0.277 30 S C -1.620 172.593 174.600 -0.644 0.000 1.165 30 S CA -0.831 57.116 58.200 -0.422 0.000 0.822 30 S CB 2.082 65.200 63.200 -0.137 0.000 1.150 30 S HN 0.103 nan 8.310 nan 0.000 0.479 31 Y N 0.171 120.443 120.300 -0.046 0.000 2.425 31 Y HA 0.513 5.063 4.550 0.000 0.000 0.344 31 Y C -0.427 175.464 175.900 -0.015 0.000 0.969 31 Y CA -0.889 57.170 58.100 -0.068 0.000 1.052 31 Y CB 1.482 39.859 38.460 -0.139 0.000 1.215 31 Y HN 0.715 nan 8.280 nan 0.000 0.451 32 D N 2.568 123.063 120.400 0.157 0.000 2.339 32 D HA 0.459 5.099 4.640 0.000 0.000 0.241 32 D C -0.775 175.593 176.300 0.114 0.000 1.183 32 D CA 0.051 54.120 54.000 0.115 0.000 0.859 32 D CB 0.788 41.650 40.800 0.104 0.000 1.067 32 D HN 0.667 nan 8.370 nan 0.000 0.484 33 A N 3.263 126.146 122.820 0.104 0.000 2.312 33 A HA 0.645 4.965 4.320 0.000 0.000 0.326 33 A C -0.103 177.543 177.584 0.103 0.000 1.172 33 A CA -0.607 51.489 52.037 0.098 0.000 0.821 33 A CB 1.122 20.178 19.000 0.093 0.000 1.166 33 A HN 0.482 nan 8.150 nan 0.000 0.493 34 T N 2.309 116.925 114.554 0.103 0.000 2.786 34 T HA 0.559 4.909 4.350 0.000 0.000 0.283 34 T C -0.726 174.056 174.700 0.137 0.000 0.992 34 T CA 0.122 62.289 62.100 0.112 0.000 0.954 34 T CB 0.378 69.298 68.868 0.085 0.000 0.934 34 T HN 0.388 nan 8.240 nan 0.000 0.440 35 I N 3.305 123.986 120.570 0.185 0.000 2.465 35 I HA 0.501 4.671 4.170 0.000 0.000 0.291 35 I C -0.536 175.703 176.117 0.205 0.000 1.014 35 I CA -0.647 60.807 61.300 0.257 0.000 1.093 35 I CB 2.045 40.267 38.000 0.370 0.000 1.267 35 I HN 0.331 nan 8.210 nan 0.000 0.431 36 V N 4.907 124.934 119.914 0.188 0.000 2.555 36 V HA 0.659 4.779 4.120 0.000 0.000 0.302 36 V C -0.265 175.811 176.094 -0.030 0.000 1.038 36 V CA -0.585 61.725 62.300 0.016 0.000 0.887 36 V CB 2.037 33.869 31.823 0.016 0.000 0.991 36 V HN 0.814 nan 8.190 nan 0.000 0.434 37 S N 5.235 120.754 115.700 -0.302 0.000 2.503 37 S HA 0.849 5.319 4.470 0.000 0.000 0.301 37 S C -0.900 173.468 174.600 -0.388 0.000 1.087 37 S CA -0.694 57.108 58.200 -0.664 0.000 1.042 37 S CB 1.755 64.253 63.200 -1.171 0.000 1.043 37 S HN 0.498 nan 8.310 nan 0.000 0.489 38 I N 1.312 121.658 120.570 -0.372 0.000 2.608 38 I HA 0.491 4.661 4.170 0.000 0.000 0.295 38 I C -0.338 175.659 176.117 -0.199 0.000 1.049 38 I CA -0.484 60.690 61.300 -0.209 0.000 1.063 38 I CB 2.320 40.241 38.000 -0.131 0.000 1.248 38 I HN 0.712 nan 8.210 nan 0.000 0.424 39 E N 3.169 123.291 120.200 -0.131 0.000 2.248 39 E HA 0.421 4.771 4.350 0.000 0.000 0.267 39 E C -1.007 175.554 176.600 -0.066 0.000 0.877 39 E CA -0.611 55.729 56.400 -0.100 0.000 0.759 39 E CB 2.483 32.133 29.700 -0.083 0.000 1.182 39 E HN 0.661 nan 8.360 nan 0.000 0.418 40 T N -0.723 113.798 114.554 -0.055 0.000 2.929 40 T HA 0.100 4.450 4.350 0.000 0.000 0.284 40 T C 0.965 175.646 174.700 -0.031 0.000 1.014 40 T CA -0.796 61.278 62.100 -0.042 0.000 1.051 40 T CB 1.142 69.985 68.868 -0.042 0.000 1.028 40 T HN 0.510 nan 8.240 nan 0.000 0.485 41 D N 0.793 121.177 120.400 -0.027 0.000 2.362 41 D HA -0.182 4.458 4.640 0.000 0.000 0.215 41 D C 1.492 177.782 176.300 -0.017 0.000 0.978 41 D CA 1.690 55.678 54.000 -0.020 0.000 0.921 41 D CB -0.823 39.965 40.800 -0.019 0.000 0.895 41 D HN 0.754 nan 8.370 nan 0.000 0.494 42 T N -5.161 109.382 114.554 -0.019 0.000 3.069 42 T HA 0.439 4.789 4.350 0.000 0.000 0.252 42 T C 1.582 176.276 174.700 -0.010 0.000 1.053 42 T CA 0.177 62.269 62.100 -0.014 0.000 0.964 42 T CB 0.042 68.900 68.868 -0.016 0.000 1.005 42 T HN 0.404 nan 8.240 nan 0.000 0.532 43 G N 1.430 110.222 108.800 -0.013 0.000 2.160 43 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 43 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 43 G C -0.185 174.711 174.900 -0.006 0.000 1.022 43 G CA 0.016 45.111 45.100 -0.008 0.000 0.741 43 G HN 0.623 nan 8.290 nan 0.000 0.508 44 L N 0.659 121.872 121.223 -0.016 0.000 2.334 44 L HA 0.586 4.926 4.340 0.000 0.000 0.277 44 L C 0.482 177.326 176.870 -0.042 0.000 1.075 44 L CA -0.458 54.373 54.840 -0.015 0.000 0.804 44 L CB 1.661 43.710 42.059 -0.016 0.000 1.174 44 L HN 0.138 nan 8.230 nan 0.000 0.438 45 T N 1.647 116.178 114.554 -0.039 0.000 2.797 45 T HA 0.560 4.910 4.350 0.000 0.000 0.279 45 T C 0.119 174.730 174.700 -0.149 0.000 0.991 45 T CA -0.552 61.469 62.100 -0.132 0.000 0.979 45 T CB 1.645 70.445 68.868 -0.112 0.000 0.943 45 T HN 0.735 nan 8.240 nan 0.000 0.444 46 G N 1.626 110.270 108.800 -0.260 0.000 2.448 46 G HA2 0.638 4.598 3.960 0.000 0.000 0.324 46 G HA3 0.638 4.598 3.960 0.000 0.000 0.324 46 G C -1.741 172.940 174.900 -0.365 0.000 1.203 46 G CA -0.821 44.176 45.100 -0.172 0.000 0.954 46 G HN 0.656 nan 8.290 nan 0.000 0.480 47 W N 0.166 121.508 121.300 0.071 0.000 2.736 47 W HA 0.672 5.332 4.660 0.000 0.000 0.335 47 W C 0.300 176.868 176.519 0.082 0.000 1.059 47 W CA -0.536 56.857 57.345 0.081 0.000 1.226 47 W CB 2.976 32.487 29.460 0.086 0.000 1.416 47 W HN 0.825 nan 8.180 nan 0.000 0.505 48 G N 1.267 110.267 108.800 0.334 0.000 2.696 48 G HA2 0.556 4.516 3.960 0.000 0.000 0.295 48 G HA3 0.556 4.516 3.960 0.000 0.000 0.295 48 G C -2.116 172.916 174.900 0.220 0.000 1.398 48 G CA -0.707 44.535 45.100 0.236 0.000 0.920 48 G HN 0.396 nan 8.290 nan 0.000 0.492 49 E N -0.314 119.989 120.200 0.171 0.000 2.288 49 E HA 0.665 5.015 4.350 0.000 0.000 0.268 49 E C -1.373 175.293 176.600 0.110 0.000 0.885 49 E CA -0.791 55.695 56.400 0.144 0.000 0.767 49 E CB 2.138 31.914 29.700 0.126 0.000 1.220 49 E HN 0.372 nan 8.360 nan 0.000 0.427 50 S N 2.359 118.118 115.700 0.099 0.000 2.776 50 S HA 0.289 4.759 4.470 0.000 0.000 0.284 50 S C -1.419 173.225 174.600 0.074 0.000 1.160 50 S CA -0.489 57.761 58.200 0.084 0.000 1.051 50 S CB 1.303 64.555 63.200 0.087 0.000 1.037 50 S HN 0.479 nan 8.310 nan 0.000 0.485 51 T N 5.390 119.976 114.554 0.053 0.000 2.934 51 T HA 0.588 4.938 4.350 0.000 0.000 0.328 51 T C -2.949 171.774 174.700 0.039 0.000 1.068 51 T CA -1.874 60.252 62.100 0.044 0.000 1.018 51 T CB 0.728 69.611 68.868 0.025 0.000 1.009 51 T HN 0.335 nan 8.240 nan 0.000 0.471 52 P HA 0.077 nan 4.420 nan 0.000 0.266 52 P C -0.610 176.768 177.300 0.130 0.000 1.193 52 P CA -0.210 62.977 63.100 0.145 0.000 0.770 52 P CB 0.158 31.968 31.700 0.183 0.000 0.836 53 F N 3.617 123.547 119.950 -0.033 0.000 2.651 53 F HA 0.273 4.800 4.527 0.000 0.000 0.347 53 F C 1.501 177.408 175.800 0.178 0.000 1.284 53 F CA 0.918 58.827 58.000 -0.152 0.000 1.175 53 F CB -1.101 37.567 39.000 -0.554 0.000 1.542 53 F HN 0.564 nan 8.300 nan 0.000 0.661 54 G N 2.819 111.766 108.800 0.245 0.000 2.578 54 G HA2 -0.384 3.576 3.960 0.000 0.000 0.313 54 G HA3 -0.384 3.576 3.960 0.000 0.000 0.313 54 G C 0.850 175.962 174.900 0.354 0.000 1.324 54 G CA 0.587 45.897 45.100 0.350 0.000 0.955 54 G HN 1.189 nan 8.290 nan 0.000 0.541 55 S N -2.763 113.129 115.700 0.321 0.000 2.787 55 S HA 0.383 4.853 4.470 0.000 0.000 0.255 55 S C 1.163 175.883 174.600 0.200 0.000 1.051 55 S CA 1.174 59.506 58.200 0.221 0.000 1.124 55 S CB 0.481 63.751 63.200 0.118 0.000 1.104 55 S HN 1.986 nan 8.310 nan 0.000 0.623 56 T N -2.249 112.483 114.554 0.297 0.000 3.209 56 T HA 0.297 4.647 4.350 0.000 0.000 0.295 56 T C 0.606 175.512 174.700 0.343 0.000 0.977 56 T CA -0.219 62.039 62.100 0.263 0.000 0.922 56 T CB -0.386 68.619 68.868 0.229 0.000 1.152 56 T HN 0.312 nan 8.240 nan 0.000 0.527 57 Y N 2.896 123.343 120.300 0.245 0.000 2.314 57 Y HA 0.552 5.102 4.550 0.000 0.000 0.294 57 Y C 0.376 176.324 175.900 0.080 0.000 1.139 57 Y CA -0.268 57.933 58.100 0.168 0.000 1.162 57 Y CB 0.387 38.946 38.460 0.165 0.000 1.121 57 Y HN 0.420 nan 8.280 nan 0.000 0.529 58 I N -2.092 118.438 120.570 -0.066 0.000 3.322 58 I HA 0.720 4.890 4.170 0.000 0.000 0.313 58 I C -0.164 175.963 176.117 0.016 0.000 1.129 58 I CA -1.570 59.645 61.300 -0.141 0.000 0.963 58 I CB 1.575 39.450 38.000 -0.209 0.000 1.273 58 I HN -0.092 nan 8.210 nan 0.000 0.473 59 A N 1.873 124.690 122.820 -0.005 0.000 3.051 59 A HA 0.665 4.985 4.320 0.000 0.000 0.275 59 A C 0.217 177.835 177.584 0.056 0.000 1.900 59 A CA 0.470 52.522 52.037 0.025 0.000 1.496 59 A CB -1.748 17.248 19.000 -0.006 0.000 1.013 59 A HN 1.118 nan 8.150 nan 0.000 0.611 60 A N 1.913 124.814 122.820 0.135 0.000 2.589 60 A HA 0.764 5.084 4.320 0.000 0.000 0.296 60 A C -0.775 176.984 177.584 0.292 0.000 1.062 60 A CA -0.392 51.752 52.037 0.177 0.000 0.686 60 A CB 0.856 19.940 19.000 0.140 0.000 1.282 60 A HN 1.490 nan 8.150 nan 0.000 0.404 61 H N -1.584 117.551 119.070 0.107 0.000 3.046 61 H HA 0.748 5.304 4.556 0.000 0.000 0.361 61 H C 0.633 176.026 175.328 0.108 0.000 1.235 61 H CA -0.342 55.774 56.048 0.115 0.000 1.146 61 H CB 1.584 31.407 29.762 0.103 0.000 1.859 61 H HN 0.916 nan 8.280 nan 0.000 0.548 62 A N 1.873 124.730 122.820 0.061 0.000 1.940 62 A HA -0.098 4.222 4.320 0.000 0.000 0.219 62 A C 2.285 179.801 177.584 -0.113 0.000 1.176 62 A CA 1.973 54.010 52.037 -0.001 0.000 0.631 62 A CB -1.493 17.550 19.000 0.071 0.000 0.814 62 A HN 0.944 nan 8.150 nan 0.000 0.446 63 G N -0.809 107.872 108.800 -0.197 0.000 2.408 63 G HA2 0.059 4.019 3.960 0.000 0.000 0.217 63 G HA3 0.059 4.019 3.960 0.000 0.000 0.217 63 G C 1.476 176.166 174.900 -0.350 0.000 1.150 63 G CA 1.194 46.188 45.100 -0.178 0.000 0.776 63 G HN 0.701 nan 8.290 nan 0.000 0.542 64 G N 0.240 108.491 108.800 -0.915 0.000 2.403 64 G HA2 -0.090 3.870 3.960 0.000 0.000 0.216 64 G HA3 -0.090 3.870 3.960 0.000 0.000 0.216 64 G C 1.832 176.665 174.900 -0.112 0.000 1.154 64 G CA 1.654 46.516 45.100 -0.396 0.000 0.784 64 G HN 0.371 nan 8.290 nan 0.000 0.538 65 T N 0.749 115.232 114.554 -0.119 0.000 2.746 65 T HA -0.090 4.260 4.350 0.000 0.000 0.267 65 T C 2.471 177.168 174.700 -0.005 0.000 1.039 65 T CA 1.146 63.240 62.100 -0.010 0.000 1.142 65 T CB -0.129 68.744 68.868 0.009 0.000 0.866 65 T HN 0.245 nan 8.240 nan 0.000 0.444 66 R N 0.905 121.394 120.500 -0.018 0.000 2.075 66 R HA 0.114 4.454 4.340 0.000 0.000 0.232 66 R C 2.896 179.207 176.300 0.018 0.000 1.126 66 R CA 1.123 57.232 56.100 0.016 0.000 0.963 66 R CB -0.500 29.816 30.300 0.026 0.000 0.858 66 R HN 0.365 nan 8.270 nan 0.000 0.435 67 A N 1.293 124.110 122.820 -0.005 0.000 1.940 67 A HA -0.161 4.159 4.320 0.000 0.000 0.219 67 A C 2.329 179.893 177.584 -0.035 0.000 1.176 67 A CA 1.846 53.882 52.037 -0.002 0.000 0.631 67 A CB -0.574 18.427 19.000 0.003 0.000 0.814 67 A HN 0.414 nan 8.150 nan 0.000 0.446 68 A N -0.509 122.278 122.820 -0.056 0.000 1.929 68 A HA 0.088 4.408 4.320 0.000 0.000 0.216 68 A C 2.063 179.580 177.584 -0.110 0.000 1.176 68 A CA 1.206 53.163 52.037 -0.133 0.000 0.628 68 A CB -0.519 18.411 19.000 -0.116 0.000 0.816 68 A HN 0.457 nan 8.150 nan 0.000 0.444 69 L N -0.212 120.975 121.223 -0.059 0.000 2.265 69 L HA -0.165 4.176 4.340 0.000 0.000 0.215 69 L C 2.330 179.122 176.870 -0.130 0.000 1.117 69 L CA 0.894 55.687 54.840 -0.077 0.000 0.782 69 L CB -0.415 41.643 42.059 -0.002 0.000 0.914 69 L HN 0.354 nan 8.230 nan 0.000 0.441 70 E N 0.058 120.248 120.200 -0.017 0.000 2.204 70 E HA -0.155 4.195 4.350 0.000 0.000 0.195 70 E C 2.254 178.793 176.600 -0.102 0.000 0.990 70 E CA 1.054 57.482 56.400 0.046 0.000 0.821 70 E CB 0.035 29.791 29.700 0.093 0.000 0.750 70 E HN 0.548 nan 8.360 nan 0.000 0.477 71 L N -0.228 120.913 121.223 -0.137 0.000 2.168 71 L HA 0.011 4.351 4.340 0.000 0.000 0.203 71 L C 2.457 179.201 176.870 -0.210 0.000 1.078 71 L CA 0.413 55.160 54.840 -0.155 0.000 0.780 71 L CB -0.217 41.754 42.059 -0.148 0.000 0.939 71 L HN 0.089 nan 8.230 nan 0.000 0.451 72 L N -0.392 120.694 121.223 -0.229 0.000 2.095 72 L HA -0.050 4.290 4.340 0.000 0.000 0.204 72 L C 2.855 179.554 176.870 -0.286 0.000 1.080 72 L CA 0.942 55.648 54.840 -0.223 0.000 0.759 72 L CB -0.594 41.357 42.059 -0.179 0.000 0.914 72 L HN 0.174 nan 8.230 nan 0.000 0.439 73 A N 0.865 123.423 122.820 -0.437 0.000 1.858 73 A HA -0.103 4.217 4.320 0.000 0.000 0.216 73 A C -0.137 177.114 177.584 -0.555 0.000 1.190 73 A CA 1.611 53.312 52.037 -0.559 0.000 0.617 73 A CB -1.871 16.612 19.000 -0.862 0.000 0.827 73 A HN 0.275 nan 8.150 nan 0.000 0.443 74 P HA -0.107 nan 4.420 nan 0.000 0.218 74 P C 1.544 178.731 177.300 -0.188 0.000 1.149 74 P CA 1.806 64.712 63.100 -0.323 0.000 0.817 74 P CB -0.214 31.356 31.700 -0.217 0.000 0.785 75 A N 0.536 123.238 122.820 -0.196 0.000 1.978 75 A HA -0.158 4.162 4.320 0.000 0.000 0.220 75 A C 2.068 179.584 177.584 -0.114 0.000 1.170 75 A CA 1.879 53.834 52.037 -0.136 0.000 0.636 75 A CB -1.495 17.421 19.000 -0.140 0.000 0.810 75 A HN 0.414 nan 8.150 nan 0.000 0.448 76 I N -3.597 116.896 120.570 -0.128 0.000 3.956 76 I HA 0.336 4.506 4.170 0.000 0.000 0.333 76 I C 0.044 176.113 176.117 -0.079 0.000 1.302 76 I CA -0.391 60.852 61.300 -0.095 0.000 1.122 76 I CB 0.007 37.954 38.000 -0.088 0.000 1.013 76 I HN -0.012 nan 8.210 nan 0.000 0.405 77 L N 3.347 124.521 121.223 -0.083 0.000 2.499 77 L HA 0.232 4.572 4.340 0.000 0.000 0.273 77 L C 1.417 178.261 176.870 -0.043 0.000 1.195 77 L CA 1.276 56.083 54.840 -0.055 0.000 0.882 77 L CB 0.476 42.512 42.059 -0.038 0.000 1.133 77 L HN 0.628 nan 8.230 nan 0.000 0.483 78 G N 2.698 111.475 108.800 -0.038 0.000 2.195 78 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 78 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 78 G C 0.264 175.140 174.900 -0.039 0.000 0.984 78 G CA -0.215 44.865 45.100 -0.034 0.000 0.633 78 G HN 0.461 nan 8.290 nan 0.000 0.525 79 M N 0.887 120.460 119.600 -0.045 0.000 2.247 79 M HA 0.354 4.834 4.480 0.000 0.000 0.326 79 M C 0.148 176.416 176.300 -0.054 0.000 1.134 79 M CA -0.445 54.825 55.300 -0.049 0.000 1.136 79 M CB 0.571 33.141 32.600 -0.050 0.000 1.454 79 M HN 0.159 nan 8.290 nan 0.000 0.467 80 D N 3.167 123.531 120.400 -0.060 0.000 2.317 80 D HA 0.145 4.785 4.640 0.000 0.000 0.252 80 D C -1.747 174.502 176.300 -0.087 0.000 1.174 80 D CA -1.982 51.976 54.000 -0.070 0.000 0.866 80 D CB 0.993 41.750 40.800 -0.072 0.000 1.127 80 D HN 0.228 nan 8.370 nan 0.000 0.467 81 P HA -0.020 nan 4.420 nan 0.000 0.237 81 P C 0.772 177.972 177.300 -0.166 0.000 1.178 81 P CA 0.412 63.449 63.100 -0.105 0.000 0.766 81 P CB 0.378 32.024 31.700 -0.090 0.000 0.876 82 R N -0.389 120.009 120.500 -0.171 0.000 2.276 82 R HA 0.097 4.437 4.340 0.000 0.000 0.196 82 R C 1.103 177.241 176.300 -0.270 0.000 0.961 82 R CA 0.369 56.334 56.100 -0.226 0.000 1.024 82 R CB -0.102 30.099 30.300 -0.164 0.000 0.940 82 R HN 0.336 nan 8.270 nan 0.000 0.480 83 Q N 1.298 120.959 119.800 -0.232 0.000 3.006 83 Q HA 0.029 4.369 4.340 0.000 0.000 0.260 83 Q C 0.572 176.417 176.000 -0.259 0.000 1.356 83 Q CA -0.256 55.379 55.803 -0.280 0.000 1.070 83 Q CB 0.400 29.035 28.738 -0.172 0.000 1.507 83 Q HN 0.519 nan 8.270 nan 0.000 0.568 84 H N -0.343 118.631 119.070 -0.160 0.000 2.387 84 H HA -0.154 4.402 4.556 0.000 0.000 0.299 84 H C 0.245 175.640 175.328 0.111 0.000 1.099 84 H CA 1.177 57.194 56.048 -0.053 0.000 1.315 84 H CB 0.283 30.009 29.762 -0.059 0.000 1.380 84 H HN 0.373 nan 8.280 nan 0.000 0.513 85 D N 0.703 121.096 120.400 -0.012 0.000 2.149 85 D HA -0.048 4.592 4.640 0.000 0.000 0.201 85 D C 2.419 178.799 176.300 0.135 0.000 0.972 85 D CA 0.516 54.593 54.000 0.129 0.000 0.835 85 D CB 0.010 40.839 40.800 0.047 0.000 0.966 85 D HN 0.272 nan 8.370 nan 0.000 0.476 86 R N 0.328 120.843 120.500 0.025 0.000 2.119 86 R HA 0.095 4.435 4.340 0.000 0.000 0.222 86 R C 2.463 178.793 176.300 0.050 0.000 1.088 86 R CA 0.146 56.263 56.100 0.028 0.000 0.984 86 R CB -0.504 29.781 30.300 -0.025 0.000 0.884 86 R HN 0.308 nan 8.270 nan 0.000 0.447 87 I N 0.005 120.612 120.570 0.061 0.000 2.142 87 I HA -0.302 3.868 4.170 0.000 0.000 0.240 87 I C 2.521 178.712 176.117 0.123 0.000 1.078 87 I CA 1.284 62.626 61.300 0.070 0.000 1.343 87 I CB -0.414 37.627 38.000 0.068 0.000 1.046 87 I HN 0.271 nan 8.210 nan 0.000 0.405 88 W N 2.392 123.717 121.300 0.043 0.000 2.290 88 W HA -0.323 4.337 4.660 0.000 0.000 0.318 88 W C 2.128 178.665 176.519 0.031 0.000 1.248 88 W CA 2.191 59.571 57.345 0.057 0.000 1.263 88 W CB -0.346 29.169 29.460 0.092 0.000 1.147 88 W HN 0.267 nan 8.180 nan 0.000 0.494 89 D N -0.358 120.145 120.400 0.171 0.000 2.117 89 D HA -0.187 4.453 4.640 0.000 0.000 0.197 89 D C 2.027 178.303 176.300 -0.039 0.000 0.987 89 D CA 1.627 55.665 54.000 0.065 0.000 0.829 89 D CB -0.494 40.358 40.800 0.085 0.000 0.961 89 D HN 0.059 nan 8.370 nan 0.000 0.460 90 R N 0.675 121.152 120.500 -0.038 0.000 2.083 90 R HA -0.022 4.318 4.340 0.000 0.000 0.237 90 R C 2.214 178.439 176.300 -0.124 0.000 1.137 90 R CA 1.249 57.309 56.100 -0.068 0.000 0.951 90 R CB -0.590 29.676 30.300 -0.055 0.000 0.851 90 R HN 0.164 nan 8.270 nan 0.000 0.434 91 M N -0.124 119.366 119.600 -0.183 0.000 2.159 91 M HA -0.150 4.330 4.480 0.000 0.000 0.263 91 M C 2.207 178.335 176.300 -0.285 0.000 1.063 91 M CA 1.929 57.073 55.300 -0.260 0.000 1.110 91 M CB -0.251 32.137 32.600 -0.353 0.000 1.374 91 M HN 0.129 nan 8.290 nan 0.000 0.411 92 R N 0.563 120.868 120.500 -0.325 0.000 2.115 92 R HA -0.129 4.211 4.340 0.000 0.000 0.226 92 R C 1.534 177.760 176.300 -0.123 0.000 1.100 92 R CA 1.539 57.498 56.100 -0.235 0.000 0.980 92 R CB -0.535 29.649 30.300 -0.192 0.000 0.875 92 R HN 0.511 nan 8.270 nan 0.000 0.445 93 D N -0.628 119.712 120.400 -0.100 0.000 2.355 93 D HA -0.048 4.592 4.640 0.000 0.000 0.218 93 D C 1.060 177.317 176.300 -0.072 0.000 1.004 93 D CA 0.721 54.682 54.000 -0.066 0.000 0.880 93 D CB 0.017 40.791 40.800 -0.043 0.000 0.911 93 D HN -0.049 nan 8.370 nan 0.000 0.528 94 T N -0.306 114.189 114.554 -0.098 0.000 2.901 94 T HA 0.151 4.501 4.350 0.000 0.000 0.252 94 T C 0.289 174.926 174.700 -0.104 0.000 1.035 94 T CA 0.365 62.405 62.100 -0.101 0.000 1.142 94 T CB 0.120 68.914 68.868 -0.124 0.000 0.869 94 T HN 0.118 nan 8.240 nan 0.000 0.442 95 L N 0.833 121.985 121.223 -0.119 0.000 2.562 95 L HA 0.525 4.865 4.340 0.000 0.000 0.266 95 L C -1.048 175.785 176.870 -0.063 0.000 0.949 95 L CA -0.829 53.943 54.840 -0.114 0.000 0.879 95 L CB 1.730 43.674 42.059 -0.191 0.000 1.278 95 L HN -0.206 nan 8.230 nan 0.000 0.404 96 K N 3.294 123.696 120.400 0.003 0.000 2.382 96 K HA 0.601 4.921 4.320 0.000 0.000 0.275 96 K C 0.847 177.549 176.600 0.171 0.000 1.009 96 K CA 1.277 57.596 56.287 0.053 0.000 0.970 96 K CB 0.508 33.042 32.500 0.056 0.000 0.934 96 K HN 1.018 nan 8.250 nan 0.000 0.479 97 G N 2.511 111.374 108.800 0.104 0.000 2.566 97 G HA2 -0.356 3.604 3.960 0.000 0.000 0.280 97 G HA3 -0.356 3.604 3.960 0.000 0.000 0.280 97 G C -0.617 174.379 174.900 0.160 0.000 1.225 97 G CA 0.336 45.492 45.100 0.094 0.000 0.966 97 G HN 1.041 nan 8.290 nan 0.000 0.560 98 H N -0.703 118.372 119.070 0.007 0.000 2.604 98 H HA -0.151 4.405 4.556 0.000 0.000 0.321 98 H C 1.745 177.074 175.328 0.001 0.000 1.132 98 H CA 1.256 57.306 56.048 0.004 0.000 1.129 98 H CB -1.097 28.653 29.762 -0.019 0.000 1.526 98 H HN 0.648 nan 8.280 nan 0.000 0.415 99 R N 0.614 121.171 120.500 0.095 0.000 2.148 99 R HA -0.122 4.218 4.340 0.000 0.000 0.227 99 R C 1.857 178.234 176.300 0.127 0.000 1.103 99 R CA 1.389 57.562 56.100 0.123 0.000 0.983 99 R CB -0.011 30.395 30.300 0.176 0.000 0.874 99 R HN 0.668 nan 8.270 nan 0.000 0.451 100 D N 0.868 121.334 120.400 0.110 0.000 2.123 100 D HA -0.206 4.434 4.640 0.000 0.000 0.196 100 D C 1.676 178.033 176.300 0.094 0.000 0.992 100 D CA 1.571 55.634 54.000 0.104 0.000 0.833 100 D CB -0.318 40.541 40.800 0.098 0.000 0.954 100 D HN 0.212 nan 8.370 nan 0.000 0.455 101 A N 1.319 124.192 122.820 0.087 0.000 1.898 101 A HA -0.151 4.169 4.320 0.000 0.000 0.216 101 A C 2.413 180.018 177.584 0.036 0.000 1.181 101 A CA 1.382 53.451 52.037 0.053 0.000 0.620 101 A CB -0.548 18.474 19.000 0.036 0.000 0.819 101 A HN 0.174 nan 8.150 nan 0.000 0.442 102 R N -0.232 120.285 120.500 0.028 0.000 2.105 102 R HA -0.105 4.235 4.340 0.000 0.000 0.239 102 R C 2.457 178.839 176.300 0.135 0.000 1.135 102 R CA 1.190 57.305 56.100 0.025 0.000 0.967 102 R CB -0.596 29.650 30.300 -0.090 0.000 0.861 102 R HN 0.500 nan 8.270 nan 0.000 0.442 103 A N 1.785 124.699 122.820 0.157 0.000 1.873 103 A HA -0.203 4.117 4.320 0.000 0.000 0.218 103 A C 2.481 180.151 177.584 0.144 0.000 1.193 103 A CA 1.968 54.106 52.037 0.169 0.000 0.629 103 A CB -0.851 18.232 19.000 0.139 0.000 0.826 103 A HN 0.416 nan 8.150 nan 0.000 0.447 104 A N -0.430 122.459 122.820 0.115 0.000 1.883 104 A HA -0.084 4.236 4.320 0.000 0.000 0.217 104 A C 2.216 179.863 177.584 0.104 0.000 1.186 104 A CA 1.668 53.770 52.037 0.109 0.000 0.624 104 A CB -0.661 18.393 19.000 0.090 0.000 0.822 104 A HN 0.499 nan 8.150 nan 0.000 0.444 105 L N -0.941 120.332 121.223 0.082 0.000 2.027 105 L HA -0.176 4.164 4.340 0.000 0.000 0.206 105 L C 2.423 179.367 176.870 0.124 0.000 1.074 105 L CA 1.797 56.675 54.840 0.065 0.000 0.745 105 L CB -0.671 41.401 42.059 0.021 0.000 0.898 105 L HN 0.475 nan 8.230 nan 0.000 0.433 106 D N 0.543 121.058 120.400 0.191 0.000 2.097 106 D HA -0.196 4.444 4.640 0.000 0.000 0.195 106 D C 2.144 178.659 176.300 0.358 0.000 0.989 106 D CA 1.320 55.504 54.000 0.308 0.000 0.827 106 D CB 0.022 41.058 40.800 0.394 0.000 0.966 106 D HN 0.243 nan 8.370 nan 0.000 0.456 107 I N 0.422 121.144 120.570 0.254 0.000 2.286 107 I HA -0.224 3.946 4.170 0.000 0.000 0.248 107 I C 2.479 178.732 176.117 0.227 0.000 1.115 107 I CA 1.055 62.491 61.300 0.227 0.000 1.392 107 I CB -0.350 37.741 38.000 0.152 0.000 1.065 107 I HN 0.066 nan 8.210 nan 0.000 0.418 108 A N -0.169 122.751 122.820 0.167 0.000 1.930 108 A HA -0.210 4.110 4.320 0.000 0.000 0.217 108 A C 2.430 180.060 177.584 0.077 0.000 1.175 108 A CA 1.690 53.788 52.037 0.102 0.000 0.627 108 A CB -1.185 17.833 19.000 0.030 0.000 0.815 108 A HN 0.543 nan 8.150 nan 0.000 0.443 109 C N -2.811 116.542 119.300 0.089 0.000 2.440 109 C HA -0.131 4.329 4.460 0.000 0.000 0.278 109 C C 2.365 177.341 174.990 -0.024 0.000 1.295 109 C CA 0.502 59.527 59.018 0.012 0.000 1.738 109 C CB -1.696 26.041 27.740 -0.006 0.000 1.987 109 C HN 0.834 nan 8.230 nan 0.000 0.492 110 W N 0.924 122.241 121.300 0.027 0.000 2.418 110 W HA -0.062 4.598 4.660 0.000 0.000 0.292 110 W C 2.264 178.777 176.519 -0.011 0.000 1.213 110 W CA 1.462 58.810 57.345 0.006 0.000 1.283 110 W CB -0.575 28.875 29.460 -0.016 0.000 1.119 110 W HN 0.292 nan 8.180 nan 0.000 0.542 111 D N 0.514 121.047 120.400 0.221 0.000 2.106 111 D HA -0.214 4.426 4.640 0.000 0.000 0.191 111 D C 1.944 178.288 176.300 0.074 0.000 0.997 111 D CA 1.833 55.913 54.000 0.133 0.000 0.834 111 D CB -0.475 40.412 40.800 0.145 0.000 0.956 111 D HN 0.084 nan 8.370 nan 0.000 0.448 112 I N 0.652 121.245 120.570 0.037 0.000 2.118 112 I HA -0.336 3.834 4.170 0.000 0.000 0.241 112 I C 2.558 178.664 176.117 -0.019 0.000 1.070 112 I CA 1.440 62.736 61.300 -0.006 0.000 1.327 112 I CB -0.445 37.532 38.000 -0.038 0.000 1.034 112 I HN 0.023 nan 8.210 nan 0.000 0.405 113 A N 0.599 123.390 122.820 -0.049 0.000 1.940 113 A HA -0.178 4.142 4.320 0.000 0.000 0.219 113 A C 2.517 180.091 177.584 -0.016 0.000 1.176 113 A CA 2.001 53.990 52.037 -0.079 0.000 0.631 113 A CB -0.832 18.038 19.000 -0.216 0.000 0.814 113 A HN 0.479 nan 8.150 nan 0.000 0.446 114 A N -0.874 121.966 122.820 0.035 0.000 1.930 114 A HA -0.161 4.159 4.320 0.000 0.000 0.217 114 A C 2.127 179.721 177.584 0.016 0.000 1.175 114 A CA 1.529 53.589 52.037 0.039 0.000 0.627 114 A CB -0.490 18.533 19.000 0.037 0.000 0.815 114 A HN 0.655 nan 8.150 nan 0.000 0.443 115 Q N -0.562 119.248 119.800 0.017 0.000 2.020 115 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 115 Q C 2.469 178.473 176.000 0.006 0.000 0.982 115 Q CA 1.379 57.192 55.803 0.016 0.000 0.838 115 Q CB -0.425 28.328 28.738 0.025 0.000 0.899 115 Q HN 0.656 nan 8.270 nan 0.000 0.423 116 A N 1.114 123.932 122.820 -0.004 0.000 1.948 116 A HA -0.183 4.137 4.320 0.000 0.000 0.220 116 A C 2.184 179.763 177.584 -0.009 0.000 1.177 116 A CA 1.832 53.861 52.037 -0.012 0.000 0.636 116 A CB -0.658 18.326 19.000 -0.028 0.000 0.815 116 A HN 0.412 nan 8.150 nan 0.000 0.449 117 A N -2.008 120.809 122.820 -0.005 0.000 2.178 117 A HA 0.418 4.738 4.320 0.000 0.000 0.211 117 A C 1.765 179.352 177.584 0.006 0.000 1.157 117 A CA 1.183 53.220 52.037 -0.000 0.000 0.780 117 A CB -0.856 18.148 19.000 0.005 0.000 0.828 117 A HN 1.986 nan 8.150 nan 0.000 0.476 118 G N -0.851 107.953 108.800 0.008 0.000 2.256 118 G HA2 -0.183 3.777 3.960 0.000 0.000 0.272 118 G HA3 -0.183 3.777 3.960 0.000 0.000 0.272 118 G C -0.239 174.668 174.900 0.012 0.000 1.076 118 G CA 0.539 45.645 45.100 0.010 0.000 0.882 118 G HN 0.528 nan 8.290 nan 0.000 0.497 119 L N 0.098 121.327 121.223 0.010 0.000 2.422 119 L HA 0.511 4.851 4.340 0.000 0.000 0.264 119 L C -2.102 174.762 176.870 -0.011 0.000 0.984 119 L CA -2.607 52.238 54.840 0.009 0.000 0.819 119 L CB 2.918 44.986 42.059 0.016 0.000 1.330 119 L HN -0.102 nan 8.230 nan 0.000 0.410 120 P HA -0.027 nan 4.420 nan 0.000 0.269 120 P C 0.549 177.758 177.300 -0.152 0.000 1.209 120 P CA -0.309 62.751 63.100 -0.067 0.000 0.776 120 P CB 1.092 32.833 31.700 0.069 0.000 0.876 121 L N 4.365 125.321 121.223 -0.444 0.000 2.127 121 L HA -0.189 4.151 4.340 0.000 0.000 0.211 121 L C 2.375 179.170 176.870 -0.125 0.000 1.089 121 L CA 2.004 56.665 54.840 -0.299 0.000 0.757 121 L CB -1.272 40.535 42.059 -0.420 0.000 0.899 121 L HN 0.557 nan 8.230 nan 0.000 0.434 122 C N -2.196 117.111 119.300 0.012 0.000 2.419 122 C HA -0.055 4.405 4.460 0.000 0.000 0.281 122 C C 1.926 176.934 174.990 0.029 0.000 1.336 122 C CA 0.449 59.523 59.018 0.093 0.000 1.770 122 C CB -1.447 26.410 27.740 0.196 0.000 1.929 122 C HN 0.525 nan 8.230 nan 0.000 0.509 123 D N 0.421 120.837 120.400 0.027 0.000 2.340 123 D HA 0.090 4.730 4.640 0.000 0.000 0.220 123 D C 1.916 178.236 176.300 0.033 0.000 1.039 123 D CA 0.581 54.595 54.000 0.023 0.000 0.866 123 D CB -0.096 40.718 40.800 0.023 0.000 0.913 123 D HN 0.483 nan 8.370 nan 0.000 0.523 124 M N -0.221 119.406 119.600 0.046 0.000 2.465 124 M HA 0.041 4.521 4.480 0.000 0.000 0.249 124 M C 1.042 177.412 176.300 0.115 0.000 1.130 124 M CA 0.743 56.111 55.300 0.114 0.000 1.067 124 M CB 0.009 32.725 32.600 0.195 0.000 1.394 124 M HN -0.053 nan 8.290 nan 0.000 0.483 125 T N -3.418 111.139 114.554 0.006 0.000 3.331 125 T HA 0.574 4.924 4.350 0.000 0.000 0.282 125 T C 1.034 175.697 174.700 -0.061 0.000 1.010 125 T CA 0.404 62.453 62.100 -0.085 0.000 0.928 125 T CB 0.388 69.122 68.868 -0.224 0.000 1.154 125 T HN 0.464 nan 8.240 nan 0.000 0.516 126 G N -0.105 108.684 108.800 -0.018 0.000 2.617 126 G HA2 0.358 4.318 3.960 0.000 0.000 0.197 126 G HA3 0.358 4.318 3.960 0.000 0.000 0.197 126 G C 0.556 175.451 174.900 -0.010 0.000 1.017 126 G CA -0.078 45.011 45.100 -0.017 0.000 0.713 126 G HN 1.909 nan 8.290 nan 0.000 0.481 127 G N -0.548 108.246 108.800 -0.009 0.000 2.627 127 G HA2 0.436 4.397 3.960 0.000 0.000 0.680 127 G HA3 0.436 4.397 3.960 0.000 0.000 0.680 127 G C -0.427 174.467 174.900 -0.010 0.000 1.341 127 G CA 0.398 45.496 45.100 -0.004 0.000 0.835 127 G HN 1.049 nan 8.290 nan 0.000 0.643 128 R N 1.006 121.504 120.500 -0.003 0.000 2.484 128 R HA 0.368 4.708 4.340 0.000 0.000 0.293 128 R C 0.226 176.513 176.300 -0.021 0.000 1.023 128 R CA -0.256 55.837 56.100 -0.011 0.000 1.037 128 R CB 0.351 30.649 30.300 -0.004 0.000 0.951 128 R HN 0.433 nan 8.270 nan 0.000 0.418 129 V N 4.425 124.320 119.914 -0.032 0.000 2.546 129 V HA 0.281 4.401 4.120 0.000 0.000 0.284 129 V C 0.557 176.629 176.094 -0.037 0.000 1.050 129 V CA -0.527 61.752 62.300 -0.034 0.000 0.981 129 V CB 1.256 33.054 31.823 -0.041 0.000 0.990 129 V HN 0.968 nan 8.190 nan 0.000 0.474 130 A N 3.942 126.744 122.820 -0.031 0.000 2.477 130 A HA 0.636 4.956 4.320 0.000 0.000 0.246 130 A C 0.833 178.395 177.584 -0.036 0.000 1.078 130 A CA 0.721 52.740 52.037 -0.030 0.000 0.770 130 A CB -0.473 18.513 19.000 -0.024 0.000 1.011 130 A HN 2.172 nan 8.150 nan 0.000 0.494 131 G N 2.329 111.106 108.800 -0.038 0.000 2.619 131 G HA2 0.100 4.060 3.960 0.000 0.000 0.686 131 G HA3 0.100 4.060 3.960 0.000 0.000 0.686 131 G C -2.989 171.878 174.900 -0.055 0.000 1.256 131 G CA -0.446 44.629 45.100 -0.042 0.000 0.826 131 G HN 0.846 nan 8.290 nan 0.000 0.619 132 P HA 0.436 nan 4.420 nan 0.000 0.274 132 P C 0.221 177.472 177.300 -0.081 0.000 1.231 132 P CA -0.244 62.814 63.100 -0.071 0.000 0.790 132 P CB 1.186 32.847 31.700 -0.065 0.000 0.951 133 V N 4.586 124.443 119.914 -0.096 0.000 2.488 133 V HA 0.160 4.280 4.120 0.000 0.000 0.277 133 V C -1.892 174.137 176.094 -0.107 0.000 1.046 133 V CA -1.507 60.730 62.300 -0.104 0.000 0.986 133 V CB 0.365 32.118 31.823 -0.117 0.000 0.989 133 V HN 0.567 nan 8.190 nan 0.000 0.475 134 P HA 0.205 nan 4.420 nan 0.000 0.271 134 P C -0.661 176.562 177.300 -0.128 0.000 1.218 134 P CA 0.019 63.047 63.100 -0.120 0.000 0.780 134 P CB 0.645 32.278 31.700 -0.112 0.000 0.901 135 V N 1.321 121.129 119.914 -0.177 0.000 2.667 135 V HA 0.608 4.728 4.120 0.000 0.000 0.308 135 V C -0.268 175.799 176.094 -0.046 0.000 1.048 135 V CA -1.012 61.181 62.300 -0.178 0.000 0.928 135 V CB 1.892 33.465 31.823 -0.418 0.000 1.004 135 V HN 0.454 nan 8.190 nan 0.000 0.444 136 I N 3.488 124.119 120.570 0.102 0.000 2.404 136 I HA 0.626 4.796 4.170 0.000 0.000 0.293 136 I C 0.692 176.969 176.117 0.267 0.000 0.992 136 I CA -0.121 61.269 61.300 0.150 0.000 1.149 136 I CB 1.964 40.019 38.000 0.092 0.000 1.315 136 I HN 1.114 nan 8.210 nan 0.000 0.446 137 S N 4.628 120.360 115.700 0.054 0.000 2.634 137 S HA 0.361 4.831 4.470 0.000 0.000 0.261 137 S C -0.073 174.377 174.600 -0.251 0.000 1.271 137 S CA -0.473 57.465 58.200 -0.436 0.000 0.985 137 S CB 1.498 64.090 63.200 -1.013 0.000 0.968 137 S HN 0.644 nan 8.310 nan 0.000 0.568 138 S N 0.919 116.442 115.700 -0.295 0.000 2.524 138 S HA 0.404 4.874 4.470 0.000 0.000 0.227 138 S C -0.959 173.647 174.600 0.009 0.000 1.304 138 S CA -0.802 57.377 58.200 -0.035 0.000 1.185 138 S CB -0.398 62.853 63.200 0.084 0.000 1.104 138 S HN 0.577 nan 8.310 nan 0.000 0.475 139 I N 4.568 125.104 120.570 -0.056 0.000 2.278 139 I HA 0.273 4.443 4.170 0.000 0.000 0.296 139 I C 1.450 177.450 176.117 -0.196 0.000 1.121 139 I CA -0.282 60.965 61.300 -0.089 0.000 1.267 139 I CB -0.303 37.658 38.000 -0.064 0.000 1.447 139 I HN 0.619 nan 8.210 nan 0.000 0.509 140 G N 4.404 112.954 108.800 -0.416 0.000 2.664 140 G HA2 0.336 4.296 3.960 0.000 0.000 0.242 140 G HA3 0.336 4.296 3.960 0.000 0.000 0.242 140 G C 0.520 175.187 174.900 -0.388 0.000 1.225 140 G CA -0.415 44.162 45.100 -0.871 0.000 0.849 140 G HN 0.726 nan 8.290 nan 0.000 0.581 141 G N -0.360 108.255 108.800 -0.308 0.000 2.365 141 G HA2 0.456 4.416 3.960 0.000 0.000 0.249 141 G HA3 0.456 4.416 3.960 0.000 0.000 0.249 141 G C -0.426 174.414 174.900 -0.100 0.000 1.288 141 G CA 0.053 45.069 45.100 -0.140 0.000 0.887 141 G HN 0.597 nan 8.290 nan 0.000 0.524 142 D N -0.630 119.729 120.400 -0.069 0.000 2.970 142 D HA 0.308 4.948 4.640 0.000 0.000 0.344 142 D C 0.454 176.734 176.300 -0.033 0.000 1.365 142 D CA -0.129 53.844 54.000 -0.045 0.000 0.910 142 D CB 0.879 41.652 40.800 -0.045 0.000 1.445 142 D HN 0.557 nan 8.370 nan 0.000 0.532 143 T N -0.825 113.714 114.554 -0.026 0.000 2.900 143 T HA 0.249 4.599 4.350 0.000 0.000 0.307 143 T C -1.815 172.869 174.700 -0.027 0.000 1.065 143 T CA -0.703 61.384 62.100 -0.022 0.000 1.105 143 T CB 1.118 69.975 68.868 -0.018 0.000 0.979 143 T HN 0.062 nan 8.240 nan 0.000 0.544 144 P HA -0.119 nan 4.420 nan 0.000 0.215 144 P C 1.647 178.928 177.300 -0.031 0.000 1.157 144 P CA 1.018 64.099 63.100 -0.031 0.000 0.874 144 P CB 0.097 31.779 31.700 -0.030 0.000 0.790 145 E N -0.726 119.458 120.200 -0.027 0.000 2.072 145 E HA -0.089 4.261 4.350 0.000 0.000 0.191 145 E C 2.108 178.694 176.600 -0.023 0.000 0.985 145 E CA 1.340 57.725 56.400 -0.025 0.000 0.801 145 E CB -0.998 28.690 29.700 -0.020 0.000 0.750 145 E HN 0.137 nan 8.360 nan 0.000 0.452 146 A N 0.798 123.604 122.820 -0.022 0.000 1.933 146 A HA -0.151 4.169 4.320 0.000 0.000 0.218 146 A C 2.284 179.853 177.584 -0.025 0.000 1.175 146 A CA 1.508 53.533 52.037 -0.021 0.000 0.628 146 A CB -0.450 18.537 19.000 -0.021 0.000 0.814 146 A HN 0.170 nan 8.150 nan 0.000 0.444 147 M N -1.433 118.148 119.600 -0.032 0.000 2.099 147 M HA -0.115 4.365 4.480 0.000 0.000 0.262 147 M C 2.389 178.668 176.300 -0.036 0.000 1.067 147 M CA 1.792 57.070 55.300 -0.037 0.000 1.124 147 M CB -0.275 32.299 32.600 -0.043 0.000 1.353 147 M HN 0.487 nan 8.290 nan 0.000 0.410 148 R N 0.467 120.944 120.500 -0.038 0.000 2.159 148 R HA -0.132 4.208 4.340 0.000 0.000 0.237 148 R C 1.865 178.144 176.300 -0.034 0.000 1.131 148 R CA 1.500 57.574 56.100 -0.043 0.000 0.982 148 R CB -0.102 30.172 30.300 -0.043 0.000 0.868 148 R HN 0.371 nan 8.270 nan 0.000 0.453 149 A N 0.912 123.718 122.820 -0.024 0.000 1.935 149 A HA -0.043 4.277 4.320 0.000 0.000 0.214 149 A C 1.841 179.422 177.584 -0.006 0.000 1.178 149 A CA 0.901 52.929 52.037 -0.015 0.000 0.640 149 A CB -0.085 18.906 19.000 -0.014 0.000 0.825 149 A HN 0.299 nan 8.150 nan 0.000 0.447 150 K N -0.086 120.316 120.400 0.005 0.000 2.063 150 K HA -0.107 4.213 4.320 0.000 0.000 0.208 150 K C 1.789 178.462 176.600 0.121 0.000 1.048 150 K CA 1.515 57.835 56.287 0.056 0.000 0.928 150 K CB -0.475 32.063 32.500 0.063 0.000 0.713 150 K HN 0.263 nan 8.250 nan 0.000 0.442 151 V N 1.528 121.445 119.914 0.005 0.000 2.233 151 V HA -0.305 3.815 4.120 0.000 0.000 0.247 151 V C 2.412 178.477 176.094 -0.047 0.000 1.050 151 V CA 2.122 64.337 62.300 -0.143 0.000 1.010 151 V CB -0.853 30.817 31.823 -0.255 0.000 0.637 151 V HN 0.425 nan 8.190 nan 0.000 0.444 152 A N -0.098 122.710 122.820 -0.020 0.000 1.927 152 A HA -0.297 4.023 4.320 0.000 0.000 0.220 152 A C 2.352 179.959 177.584 0.039 0.000 1.185 152 A CA 2.271 54.318 52.037 0.018 0.000 0.639 152 A CB -0.591 18.412 19.000 0.005 0.000 0.820 152 A HN 0.540 nan 8.150 nan 0.000 0.451 153 R N -1.788 118.717 120.500 0.009 0.000 2.096 153 R HA -0.128 4.212 4.340 0.000 0.000 0.235 153 R C 2.062 178.314 176.300 -0.080 0.000 1.127 153 R CA 1.687 57.756 56.100 -0.052 0.000 0.968 153 R CB -0.488 29.740 30.300 -0.121 0.000 0.861 153 R HN 0.759 nan 8.270 nan 0.000 0.440 154 H N -0.313 118.746 119.070 -0.019 0.000 2.428 154 H HA 0.007 4.563 4.556 0.000 0.000 0.296 154 H C 2.186 177.647 175.328 0.222 0.000 1.062 154 H CA 1.268 57.287 56.048 -0.048 0.000 1.350 154 H CB 0.074 29.693 29.762 -0.238 0.000 1.403 154 H HN 0.074 nan 8.280 nan 0.000 0.533 155 R N 0.688 121.391 120.500 0.339 0.000 2.075 155 R HA -0.099 4.241 4.340 0.000 0.000 0.232 155 R C 2.290 178.711 176.300 0.202 0.000 1.126 155 R CA 1.098 57.378 56.100 0.299 0.000 0.963 155 R CB -0.230 30.207 30.300 0.228 0.000 0.858 155 R HN 0.327 nan 8.270 nan 0.000 0.435 156 A N 1.070 123.974 122.820 0.141 0.000 1.940 156 A HA -0.202 4.118 4.320 0.000 0.000 0.219 156 A C 1.889 179.539 177.584 0.110 0.000 1.176 156 A CA 1.511 53.606 52.037 0.097 0.000 0.631 156 A CB -0.401 18.633 19.000 0.055 0.000 0.814 156 A HN 0.559 nan 8.150 nan 0.000 0.446 157 Q N -1.504 118.392 119.800 0.160 0.000 2.482 157 Q HA 0.247 4.587 4.340 0.000 0.000 0.209 157 Q C 1.033 177.147 176.000 0.189 0.000 0.961 157 Q CA 0.383 56.299 55.803 0.189 0.000 0.945 157 Q CB -0.024 28.879 28.738 0.275 0.000 1.012 157 Q HN 0.927 nan 8.270 nan 0.000 0.515 158 G N 0.838 109.752 108.800 0.190 0.000 2.132 158 G HA2 -0.263 3.697 3.960 0.000 0.000 0.234 158 G HA3 -0.263 3.697 3.960 0.000 0.000 0.234 158 G C -0.232 174.705 174.900 0.061 0.000 0.989 158 G CA -0.540 44.619 45.100 0.099 0.000 0.676 158 G HN 0.290 nan 8.290 nan 0.000 0.522 159 F N 0.517 120.493 119.950 0.044 0.000 2.495 159 F HA 0.426 4.953 4.527 0.000 0.000 0.365 159 F C 1.692 177.425 175.800 -0.111 0.000 1.090 159 F CA 0.426 58.408 58.000 -0.030 0.000 1.235 159 F CB 1.028 40.028 39.000 -0.000 0.000 1.119 159 F HN -0.039 nan 8.300 nan 0.000 0.562 160 K N 1.772 122.148 120.400 -0.039 0.000 2.335 160 K HA 0.209 4.529 4.320 0.000 0.000 0.195 160 K C 0.819 177.306 176.600 -0.189 0.000 1.058 160 K CA 0.093 56.340 56.287 -0.067 0.000 0.988 160 K CB 0.631 33.110 32.500 -0.036 0.000 0.880 160 K HN 0.755 nan 8.250 nan 0.000 0.513 161 G N 0.087 108.723 108.800 -0.272 0.000 2.453 161 G HA2 0.406 4.366 3.960 0.000 0.000 0.323 161 G HA3 0.406 4.366 3.960 0.000 0.000 0.323 161 G C -1.275 173.225 174.900 -0.667 0.000 1.198 161 G CA -0.418 44.515 45.100 -0.278 0.000 0.959 161 G HN 0.134 nan 8.290 nan 0.000 0.482 162 H N 0.130 119.034 119.070 -0.277 0.000 2.840 162 H HA 0.370 4.927 4.556 0.000 0.000 0.340 162 H C -0.913 174.312 175.328 -0.172 0.000 1.004 162 H CA -0.541 55.358 56.048 -0.247 0.000 1.288 162 H CB 2.102 31.674 29.762 -0.315 0.000 1.607 162 H HN 0.456 nan 8.280 nan 0.000 0.522 163 S N 4.547 120.242 115.700 -0.009 0.000 2.404 163 S HA 0.329 4.799 4.470 0.000 0.000 0.309 163 S C 0.358 174.955 174.600 -0.006 0.000 1.076 163 S CA -0.884 57.305 58.200 -0.019 0.000 1.095 163 S CB -0.708 62.488 63.200 -0.007 0.000 0.972 163 S HN 0.556 nan 8.310 nan 0.000 0.484 164 I N 2.932 123.502 120.570 -0.000 0.000 2.321 164 I HA 0.594 4.764 4.170 0.000 0.000 0.291 164 I C -0.476 175.625 176.117 -0.027 0.000 0.998 164 I CA -0.895 60.400 61.300 -0.008 0.000 1.227 164 I CB 0.995 39.006 38.000 0.019 0.000 1.368 164 I HN 0.231 nan 8.210 nan 0.000 0.466 165 K N 8.827 129.199 120.400 -0.047 0.000 2.316 165 K HA 0.478 4.798 4.320 0.000 0.000 0.289 165 K C -0.228 176.350 176.600 -0.036 0.000 1.070 165 K CA -0.222 56.040 56.287 -0.041 0.000 0.928 165 K CB 1.421 33.886 32.500 -0.058 0.000 1.039 165 K HN 0.836 nan 8.250 nan 0.000 0.480 166 I N -2.670 117.887 120.570 -0.023 0.000 3.023 166 I HA 0.834 5.004 4.170 0.000 0.000 0.312 166 I C 0.194 176.300 176.117 -0.017 0.000 1.056 166 I CA -0.994 60.298 61.300 -0.014 0.000 1.033 166 I CB 2.381 40.377 38.000 -0.006 0.000 1.233 166 I HN 0.544 nan 8.210 nan 0.000 0.462 167 G N 2.205 111.003 108.800 -0.003 0.000 2.445 167 G HA2 0.377 4.337 3.960 0.000 0.000 0.233 167 G HA3 0.377 4.337 3.960 0.000 0.000 0.233 167 G C -0.569 174.338 174.900 0.011 0.000 1.308 167 G CA -0.298 44.773 45.100 -0.049 0.000 1.179 167 G HN 1.101 nan 8.290 nan 0.000 0.637 168 A N 1.157 124.043 122.820 0.111 0.000 2.327 168 A HA 0.887 5.207 4.320 0.000 0.000 0.283 168 A C 1.144 178.825 177.584 0.162 0.000 1.127 168 A CA 0.488 52.594 52.037 0.116 0.000 0.810 168 A CB 0.627 19.686 19.000 0.098 0.000 1.066 168 A HN 2.199 nan 8.150 nan 0.000 0.492 169 S N 1.573 117.325 115.700 0.088 0.000 2.580 169 S HA 0.082 4.552 4.470 0.000 0.000 0.266 169 S C 0.689 175.331 174.600 0.070 0.000 1.354 169 S CA 0.046 58.294 58.200 0.079 0.000 1.008 169 S CB 0.473 63.699 63.200 0.043 0.000 0.898 169 S HN 0.671 nan 8.310 nan 0.000 0.555 170 E N 1.214 121.447 120.200 0.054 0.000 2.110 170 E HA -0.117 4.233 4.350 0.000 0.000 0.193 170 E C 2.351 178.956 176.600 0.008 0.000 0.988 170 E CA 1.473 57.884 56.400 0.019 0.000 0.804 170 E CB -0.932 28.776 29.700 0.014 0.000 0.745 170 E HN 0.828 nan 8.360 nan 0.000 0.458 171 A N 1.276 124.104 122.820 0.014 0.000 2.019 171 A HA -0.187 4.133 4.320 0.000 0.000 0.219 171 A C 1.777 179.365 177.584 0.006 0.000 1.164 171 A CA 1.339 53.381 52.037 0.007 0.000 0.644 171 A CB -0.322 18.683 19.000 0.009 0.000 0.805 171 A HN 0.214 nan 8.150 nan 0.000 0.449 172 E N -1.842 118.365 120.200 0.011 0.000 2.478 172 E HA 0.317 4.667 4.350 0.000 0.000 0.194 172 E C 1.048 177.649 176.600 0.002 0.000 1.045 172 E CA 0.340 56.745 56.400 0.008 0.000 0.868 172 E CB 0.141 29.850 29.700 0.015 0.000 0.885 172 E HN 0.676 nan 8.360 nan 0.000 0.505 173 G N 0.209 109.006 108.800 -0.004 0.000 2.273 173 G HA2 -0.097 3.863 3.960 0.000 0.000 0.162 173 G HA3 -0.097 3.863 3.960 0.000 0.000 0.162 173 G C 0.758 175.632 174.900 -0.042 0.000 1.006 173 G CA -0.308 44.780 45.100 -0.020 0.000 0.704 173 G HN 0.624 nan 8.290 nan 0.000 0.487 174 G N 0.844 109.626 108.800 -0.032 0.000 2.582 174 G HA2 -0.140 3.820 3.960 0.000 0.000 0.288 174 G HA3 -0.140 3.820 3.960 0.000 0.000 0.288 174 G C -0.526 174.237 174.900 -0.228 0.000 1.247 174 G CA 1.130 46.163 45.100 -0.111 0.000 0.972 174 G HN 0.689 nan 8.290 nan 0.000 0.557 175 P HA -0.061 nan 4.420 nan 0.000 0.215 175 P C 2.251 179.461 177.300 -0.149 0.000 1.157 175 P CA 3.334 66.172 63.100 -0.438 0.000 0.874 175 P CB -0.458 31.006 31.700 -0.393 0.000 0.790 176 A N -0.821 121.925 122.820 -0.123 0.000 1.940 176 A HA -0.190 4.130 4.320 0.000 0.000 0.219 176 A C 2.161 179.718 177.584 -0.046 0.000 1.176 176 A CA 1.593 53.589 52.037 -0.070 0.000 0.631 176 A CB -1.633 17.330 19.000 -0.061 0.000 0.814 176 A HN 0.176 nan 8.150 nan 0.000 0.446 177 L N 0.128 121.328 121.223 -0.039 0.000 2.005 177 L HA -0.146 4.194 4.340 0.000 0.000 0.207 177 L C 1.735 178.601 176.870 -0.006 0.000 1.072 177 L CA 2.548 57.377 54.840 -0.018 0.000 0.744 177 L CB -0.775 41.281 42.059 -0.006 0.000 0.895 177 L HN 0.336 nan 8.230 nan 0.000 0.433 178 D N 0.174 120.585 120.400 0.018 0.000 2.116 178 D HA -0.229 4.411 4.640 0.000 0.000 0.193 178 D C 2.155 178.457 176.300 0.003 0.000 0.998 178 D CA 1.767 55.788 54.000 0.035 0.000 0.836 178 D CB -0.267 40.603 40.800 0.116 0.000 0.951 178 D HN 0.525 nan 8.370 nan 0.000 0.449 179 A N 0.918 123.732 122.820 -0.010 0.000 1.978 179 A HA -0.224 4.096 4.320 0.000 0.000 0.220 179 A C 2.062 179.626 177.584 -0.034 0.000 1.170 179 A CA 1.546 53.568 52.037 -0.025 0.000 0.636 179 A CB -0.449 18.532 19.000 -0.032 0.000 0.810 179 A HN 0.266 nan 8.150 nan 0.000 0.448 180 E N -0.581 119.600 120.200 -0.032 0.000 2.072 180 E HA -0.138 4.212 4.350 0.000 0.000 0.190 180 E C 2.280 178.857 176.600 -0.039 0.000 0.982 180 E CA 0.874 57.253 56.400 -0.036 0.000 0.803 180 E CB -0.157 29.525 29.700 -0.031 0.000 0.755 180 E HN 0.566 nan 8.360 nan 0.000 0.453 181 R N 0.442 120.923 120.500 -0.033 0.000 2.127 181 R HA -0.109 4.231 4.340 0.000 0.000 0.238 181 R C 2.281 178.551 176.300 -0.050 0.000 1.134 181 R CA 1.034 57.112 56.100 -0.036 0.000 0.975 181 R CB -0.245 30.039 30.300 -0.027 0.000 0.865 181 R HN 0.207 nan 8.270 nan 0.000 0.447 182 I N 0.217 120.755 120.570 -0.053 0.000 2.235 182 I HA -0.224 3.946 4.170 0.000 0.000 0.241 182 I C 2.535 178.586 176.117 -0.110 0.000 1.085 182 I CA 1.556 62.811 61.300 -0.076 0.000 1.378 182 I CB -0.554 37.407 38.000 -0.066 0.000 1.076 182 I HN 0.288 nan 8.210 nan 0.000 0.415 183 T N -0.231 114.268 114.554 -0.091 0.000 2.720 183 T HA -0.178 4.172 4.350 0.000 0.000 0.268 183 T C 1.985 176.623 174.700 -0.104 0.000 1.037 183 T CA 1.159 63.200 62.100 -0.098 0.000 1.144 183 T CB -0.649 68.176 68.868 -0.071 0.000 0.864 183 T HN 0.342 nan 8.240 nan 0.000 0.444 184 A N 0.829 123.599 122.820 -0.083 0.000 1.858 184 A HA -0.034 4.286 4.320 0.000 0.000 0.216 184 A C 2.759 180.287 177.584 -0.093 0.000 1.190 184 A CA 1.483 53.475 52.037 -0.075 0.000 0.617 184 A CB -1.422 17.544 19.000 -0.055 0.000 0.827 184 A HN 0.693 nan 8.150 nan 0.000 0.443 185 C N -0.780 118.460 119.300 -0.100 0.000 2.419 185 C HA 0.044 4.504 4.460 0.000 0.000 0.283 185 C C 2.265 177.126 174.990 -0.215 0.000 1.373 185 C CA 0.824 59.779 59.018 -0.104 0.000 1.781 185 C CB -1.456 26.254 27.740 -0.050 0.000 1.886 185 C HN 0.569 nan 8.230 nan 0.000 0.520 186 L N 0.093 121.129 121.223 -0.312 0.000 2.607 186 L HA 0.146 4.486 4.340 0.000 0.000 0.228 186 L C 2.476 179.189 176.870 -0.263 0.000 1.123 186 L CA 0.467 55.014 54.840 -0.489 0.000 0.890 186 L CB -0.356 41.414 42.059 -0.481 0.000 1.103 186 L HN 0.219 nan 8.230 nan 0.000 0.468 187 A N -0.578 122.148 122.820 -0.157 0.000 2.066 187 A HA -0.096 4.224 4.320 0.000 0.000 0.218 187 A C 1.138 178.687 177.584 -0.059 0.000 1.157 187 A CA 1.069 53.050 52.037 -0.095 0.000 0.670 187 A CB -0.091 18.866 19.000 -0.071 0.000 0.804 187 A HN 0.272 nan 8.150 nan 0.000 0.453 188 D N -0.528 119.844 120.400 -0.046 0.000 2.525 188 D HA 0.107 4.747 4.640 0.000 0.000 0.229 188 D C 0.302 176.622 176.300 0.034 0.000 1.202 188 D CA -0.156 53.841 54.000 -0.004 0.000 0.828 188 D CB -0.113 40.689 40.800 0.003 0.000 1.008 188 D HN 0.344 nan 8.370 nan 0.000 0.493 189 R N 1.538 122.049 120.500 0.019 0.000 2.489 189 R HA 0.019 4.359 4.340 0.000 0.000 0.287 189 R C 0.017 176.379 176.300 0.104 0.000 1.053 189 R CA 0.153 56.308 56.100 0.092 0.000 1.036 189 R CB 0.451 30.756 30.300 0.009 0.000 0.966 189 R HN -0.061 nan 8.270 nan 0.000 0.432 190 Q N 3.994 123.884 119.800 0.151 0.000 2.241 190 Q HA 0.397 4.737 4.340 0.000 0.000 0.262 190 Q C -2.231 173.845 176.000 0.126 0.000 1.014 190 Q CA -2.336 53.537 55.803 0.117 0.000 0.885 190 Q CB 1.017 29.821 28.738 0.110 0.000 1.311 190 Q HN 0.545 nan 8.270 nan 0.000 0.461 191 P HA -0.029 nan 4.420 nan 0.000 0.264 191 P C 0.437 177.796 177.300 0.097 0.000 1.179 191 P CA 1.299 64.452 63.100 0.087 0.000 0.763 191 P CB 0.199 31.936 31.700 0.063 0.000 0.806 192 G N 0.936 109.796 108.800 0.100 0.000 2.153 192 G HA2 -0.233 3.727 3.960 0.000 0.000 0.252 192 G HA3 -0.233 3.727 3.960 0.000 0.000 0.252 192 G C -0.050 174.920 174.900 0.117 0.000 0.994 192 G CA -0.162 44.993 45.100 0.093 0.000 0.698 192 G HN 0.586 nan 8.290 nan 0.000 0.521 193 E N -1.782 118.523 120.200 0.174 0.000 2.232 193 E HA 0.629 4.979 4.350 0.000 0.000 0.265 193 E C -0.686 176.071 176.600 0.261 0.000 1.001 193 E CA -0.942 55.567 56.400 0.180 0.000 0.870 193 E CB 1.463 31.320 29.700 0.262 0.000 1.175 193 E HN 0.251 nan 8.360 nan 0.000 0.407 194 W N 1.721 122.950 121.300 -0.119 0.000 2.957 194 W HA 0.371 5.031 4.660 0.000 0.000 0.336 194 W C -1.927 174.447 176.519 -0.243 0.000 1.087 194 W CA -0.478 56.831 57.345 -0.060 0.000 1.235 194 W CB 0.991 30.411 29.460 -0.067 0.000 1.399 194 W HN 0.406 nan 8.180 nan 0.000 0.480 195 Y N 5.865 125.892 120.300 -0.454 0.000 2.364 195 Y HA 0.621 5.171 4.550 0.000 0.000 0.340 195 Y C -0.298 175.144 175.900 -0.764 0.000 0.975 195 Y CA -0.978 56.870 58.100 -0.419 0.000 1.089 195 Y CB 1.681 40.020 38.460 -0.201 0.000 1.192 195 Y HN 0.151 nan 8.280 nan 0.000 0.454 196 L N 3.009 123.943 121.223 -0.482 0.000 2.341 196 L HA 0.761 5.101 4.340 0.000 0.000 0.278 196 L C -0.386 176.394 176.870 -0.150 0.000 1.005 196 L CA -1.035 53.566 54.840 -0.399 0.000 0.818 196 L CB 1.623 43.459 42.059 -0.372 0.000 1.259 196 L HN 0.782 nan 8.230 nan 0.000 0.418 197 A N 2.240 124.989 122.820 -0.117 0.000 2.294 197 A HA 0.354 4.674 4.320 0.000 0.000 0.316 197 A C -0.786 176.764 177.584 -0.056 0.000 1.359 197 A CA -0.378 51.620 52.037 -0.064 0.000 0.956 197 A CB 0.139 19.106 19.000 -0.055 0.000 1.155 197 A HN 0.613 nan 8.150 nan 0.000 0.544 198 D N 2.893 123.268 120.400 -0.043 0.000 2.392 198 D HA 0.528 5.168 4.640 0.000 0.000 0.228 198 D C 0.623 176.907 176.300 -0.027 0.000 1.074 198 D CA 0.155 54.135 54.000 -0.033 0.000 0.838 198 D CB 1.504 42.289 40.800 -0.024 0.000 1.067 198 D HN 0.375 nan 8.370 nan 0.000 0.511 199 A N 3.786 126.584 122.820 -0.036 0.000 2.308 199 A HA 0.123 4.443 4.320 0.000 0.000 0.217 199 A C 0.644 178.208 177.584 -0.032 0.000 1.216 199 A CA -0.280 51.730 52.037 -0.045 0.000 0.864 199 A CB -0.720 18.233 19.000 -0.079 0.000 0.902 199 A HN 0.745 nan 8.150 nan 0.000 0.499 200 N N 1.179 119.872 118.700 -0.012 0.000 2.686 200 N HA -0.240 4.500 4.740 0.000 0.000 0.261 200 N C 0.117 175.609 175.510 -0.030 0.000 1.001 200 N CA 0.971 54.029 53.050 0.012 0.000 0.764 200 N CB -1.834 36.703 38.487 0.085 0.000 0.898 200 N HN 0.719 nan 8.380 nan 0.000 0.544 201 N N -3.175 115.481 118.700 -0.074 0.000 2.753 201 N HA -0.213 4.527 4.740 0.000 0.000 0.251 201 N C 0.878 176.338 175.510 -0.084 0.000 1.097 201 N CA 0.678 53.667 53.050 -0.101 0.000 0.786 201 N CB -0.930 37.480 38.487 -0.129 0.000 1.137 201 N HN 0.682 nan 8.380 nan 0.000 0.566 202 G N -0.328 108.424 108.800 -0.080 0.000 3.126 202 G HA2 0.340 4.300 3.960 0.000 0.000 0.224 202 G HA3 0.340 4.300 3.960 0.000 0.000 0.224 202 G C 0.412 175.223 174.900 -0.148 0.000 1.142 202 G CA -0.125 44.923 45.100 -0.086 0.000 0.759 202 G HN 0.131 nan 8.290 nan 0.000 0.550 203 L N 1.767 122.882 121.223 -0.178 0.000 2.343 203 L HA 0.434 4.774 4.340 0.000 0.000 0.275 203 L C 0.869 177.660 176.870 -0.132 0.000 1.056 203 L CA -0.938 53.744 54.840 -0.263 0.000 0.804 203 L CB 1.547 43.432 42.059 -0.290 0.000 1.203 203 L HN 0.043 nan 8.230 nan 0.000 0.440 204 T N -1.654 112.849 114.554 -0.084 0.000 2.868 204 T HA 0.207 4.557 4.350 0.000 0.000 0.292 204 T C 1.267 175.975 174.700 0.013 0.000 1.028 204 T CA -0.884 61.210 62.100 -0.010 0.000 1.059 204 T CB 1.524 70.411 68.868 0.031 0.000 0.991 204 T HN 0.269 nan 8.240 nan 0.000 0.531 205 V N 1.055 120.979 119.914 0.016 0.000 2.343 205 V HA -0.146 3.974 4.120 0.000 0.000 0.247 205 V C 2.898 179.019 176.094 0.046 0.000 1.051 205 V CA 2.131 64.445 62.300 0.024 0.000 1.036 205 V CB -0.995 30.839 31.823 0.018 0.000 0.654 205 V HN 1.042 nan 8.190 nan 0.000 0.451 206 E N 0.311 120.541 120.200 0.051 0.000 2.058 206 E HA -0.324 4.026 4.350 0.000 0.000 0.194 206 E C 2.193 178.845 176.600 0.087 0.000 0.997 206 E CA 2.293 58.725 56.400 0.053 0.000 0.801 206 E CB -0.286 29.440 29.700 0.042 0.000 0.746 206 E HN 0.848 nan 8.360 nan 0.000 0.450 207 H N -0.564 118.502 119.070 -0.007 0.000 2.353 207 H HA -0.044 4.512 4.556 0.000 0.000 0.300 207 H C 1.943 177.264 175.328 -0.011 0.000 1.090 207 H CA 1.721 57.763 56.048 -0.009 0.000 1.327 207 H CB 0.041 29.797 29.762 -0.009 0.000 1.383 207 H HN 0.246 nan 8.280 nan 0.000 0.508 208 A N 0.704 123.652 122.820 0.213 0.000 1.898 208 A HA -0.072 4.248 4.320 0.000 0.000 0.216 208 A C 2.427 180.055 177.584 0.075 0.000 1.181 208 A CA 1.212 53.328 52.037 0.131 0.000 0.620 208 A CB -0.699 18.328 19.000 0.045 0.000 0.819 208 A HN 0.456 nan 8.150 nan 0.000 0.442 209 L N -1.067 120.186 121.223 0.051 0.000 2.046 209 L HA -0.190 4.150 4.340 0.000 0.000 0.208 209 L C 2.834 179.711 176.870 0.013 0.000 1.077 209 L CA 1.489 56.344 54.840 0.026 0.000 0.747 209 L CB -0.493 41.578 42.059 0.020 0.000 0.896 209 L HN 0.324 nan 8.230 nan 0.000 0.432 210 R N -0.377 120.126 120.500 0.006 0.000 2.070 210 R HA -0.207 4.133 4.340 0.000 0.000 0.233 210 R C 2.369 178.649 176.300 -0.033 0.000 1.137 210 R CA 1.860 57.944 56.100 -0.028 0.000 0.945 210 R CB -0.427 29.835 30.300 -0.064 0.000 0.845 210 R HN 0.301 nan 8.270 nan 0.000 0.430 211 M N 0.506 120.093 119.600 -0.022 0.000 2.082 211 M HA -0.240 4.240 4.480 0.000 0.000 0.258 211 M C 1.621 177.919 176.300 -0.003 0.000 1.069 211 M CA 1.744 57.040 55.300 -0.006 0.000 1.102 211 M CB -0.077 32.564 32.600 0.068 0.000 1.336 211 M HN 0.101 nan 8.290 nan 0.000 0.404 212 L N -0.022 121.206 121.223 0.007 0.000 2.042 212 L HA -0.185 4.155 4.340 0.000 0.000 0.210 212 L C 2.767 179.632 176.870 -0.009 0.000 1.076 212 L CA 2.064 56.903 54.840 -0.001 0.000 0.749 212 L CB -1.510 40.552 42.059 0.004 0.000 0.893 212 L HN 0.428 nan 8.230 nan 0.000 0.432 213 S N -1.020 114.673 115.700 -0.010 0.000 2.368 213 S HA -0.132 4.338 4.470 0.000 0.000 0.225 213 S C 2.034 176.622 174.600 -0.019 0.000 1.030 213 S CA 1.062 59.253 58.200 -0.014 0.000 0.999 213 S CB -0.160 63.031 63.200 -0.015 0.000 0.844 213 S HN 0.382 nan 8.310 nan 0.000 0.459 214 L N 0.957 122.166 121.223 -0.025 0.000 2.217 214 L HA 0.127 4.467 4.340 0.000 0.000 0.211 214 L C 0.642 177.495 176.870 -0.028 0.000 1.107 214 L CA 0.230 55.053 54.840 -0.030 0.000 0.783 214 L CB -0.340 41.696 42.059 -0.039 0.000 0.919 214 L HN 0.261 nan 8.230 nan 0.000 0.442 215 L N 1.705 122.912 121.223 -0.026 0.000 2.490 215 L HA 0.092 4.432 4.340 0.000 0.000 0.274 215 L C -1.705 175.148 176.870 -0.029 0.000 1.201 215 L CA -1.553 53.269 54.840 -0.030 0.000 0.869 215 L CB -0.077 41.964 42.059 -0.030 0.000 1.123 215 L HN -0.072 nan 8.230 nan 0.000 0.484 216 P HA 0.208 nan 4.420 nan 0.000 0.271 216 P C -2.539 174.744 177.300 -0.028 0.000 1.218 216 P CA -1.221 61.861 63.100 -0.030 0.000 0.780 216 P CB -0.099 31.581 31.700 -0.034 0.000 0.901 217 P HA 0.129 nan 4.420 nan 0.000 0.270 217 P C 0.932 178.220 177.300 -0.020 0.000 1.223 217 P CA 0.722 63.811 63.100 -0.018 0.000 0.785 217 P CB -0.053 31.639 31.700 -0.013 0.000 0.923 218 G N -0.262 108.528 108.800 -0.015 0.000 2.143 218 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 218 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 218 G C -0.167 174.720 174.900 -0.021 0.000 0.991 218 G CA -0.324 44.767 45.100 -0.014 0.000 0.689 218 G HN 0.424 nan 8.290 nan 0.000 0.522 219 L N 0.559 121.765 121.223 -0.029 0.000 2.350 219 L HA 0.452 4.792 4.340 0.000 0.000 0.275 219 L C 0.046 176.896 176.870 -0.033 0.000 1.099 219 L CA -0.650 54.164 54.840 -0.045 0.000 0.808 219 L CB 1.277 43.299 42.059 -0.062 0.000 1.149 219 L HN 0.155 nan 8.230 nan 0.000 0.442 220 D N 4.375 124.754 120.400 -0.035 0.000 2.499 220 D HA 0.424 5.064 4.640 0.000 0.000 0.225 220 D C -0.940 175.337 176.300 -0.039 0.000 1.124 220 D CA -0.062 53.932 54.000 -0.009 0.000 0.938 220 D CB 0.464 41.285 40.800 0.034 0.000 1.014 220 D HN 0.320 nan 8.370 nan 0.000 0.517 221 I N 2.462 122.996 120.570 -0.061 0.000 2.802 221 I HA 0.423 4.593 4.170 0.000 0.000 0.298 221 I C -1.384 174.663 176.117 -0.117 0.000 1.176 221 I CA -0.830 60.404 61.300 -0.110 0.000 1.025 221 I CB 2.195 40.133 38.000 -0.103 0.000 1.243 221 I HN -0.013 nan 8.210 nan 0.000 0.424 222 V N 6.795 126.585 119.914 -0.207 0.000 2.427 222 V HA 0.384 4.504 4.120 0.000 0.000 0.286 222 V C -0.320 175.701 176.094 -0.122 0.000 1.034 222 V CA -0.704 61.512 62.300 -0.140 0.000 0.893 222 V CB 1.471 33.200 31.823 -0.156 0.000 0.982 222 V HN 0.521 nan 8.190 nan 0.000 0.452 223 L N 4.632 125.819 121.223 -0.060 0.000 2.290 223 L HA 0.475 4.815 4.340 0.000 0.000 0.284 223 L C 0.023 176.870 176.870 -0.039 0.000 1.078 223 L CA 0.490 55.301 54.840 -0.049 0.000 0.815 223 L CB 0.892 42.933 42.059 -0.030 0.000 1.162 223 L HN 0.844 nan 8.230 nan 0.000 0.435 224 E N 4.776 124.949 120.200 -0.045 0.000 2.199 224 E HA 0.581 4.931 4.350 0.000 0.000 0.269 224 E C -0.094 176.482 176.600 -0.042 0.000 0.899 224 E CA -0.373 56.008 56.400 -0.032 0.000 0.772 224 E CB 1.421 31.106 29.700 -0.025 0.000 1.155 224 E HN 0.972 nan 8.360 nan 0.000 0.408 225 A N 5.103 127.892 122.820 -0.051 0.000 2.415 225 A HA -0.128 4.192 4.320 0.000 0.000 0.292 225 A C -1.774 175.761 177.584 -0.082 0.000 1.452 225 A CA 0.589 52.579 52.037 -0.080 0.000 0.750 225 A CB -1.272 17.686 19.000 -0.070 0.000 1.099 225 A HN 0.709 nan 8.150 nan 0.000 0.391 226 P HA 0.003 nan 4.420 nan 0.000 0.217 226 P C 0.638 177.883 177.300 -0.091 0.000 1.151 226 P CA 1.271 64.327 63.100 -0.074 0.000 0.828 226 P CB 0.031 31.699 31.700 -0.053 0.000 0.788 227 C N -1.262 117.978 119.300 -0.100 0.000 2.719 227 C HA 0.693 5.153 4.460 0.000 0.000 0.327 227 C C 2.093 177.009 174.990 -0.124 0.000 1.238 227 C CA -0.053 58.906 59.018 -0.098 0.000 1.727 227 C CB 1.142 28.838 27.740 -0.073 0.000 2.256 227 C HN 0.161 nan 8.230 nan 0.000 0.489 228 A N 0.913 123.672 122.820 -0.101 0.000 2.066 228 A HA 0.202 4.522 4.320 0.000 0.000 0.218 228 A C 0.947 178.449 177.584 -0.138 0.000 1.157 228 A CA 1.585 53.558 52.037 -0.107 0.000 0.670 228 A CB -0.297 18.663 19.000 -0.066 0.000 0.804 228 A HN 1.162 nan 8.150 nan 0.000 0.453 229 S N -4.498 111.125 115.700 -0.128 0.000 2.651 229 S HA 0.436 4.906 4.470 0.000 0.000 0.279 229 S C 0.156 174.685 174.600 -0.118 0.000 1.148 229 S CA -0.573 57.555 58.200 -0.120 0.000 0.837 229 S CB 0.055 63.256 63.200 0.002 0.000 1.138 229 S HN 0.327 nan 8.310 nan 0.000 0.478 230 W N 0.874 122.167 121.300 -0.011 0.000 2.317 230 W HA -0.058 4.602 4.660 0.000 0.000 0.318 230 W C 2.853 179.370 176.519 -0.004 0.000 1.227 230 W CA 1.767 59.108 57.345 -0.007 0.000 1.269 230 W CB -0.633 28.824 29.460 -0.005 0.000 1.155 230 W HN 0.907 nan 8.180 nan 0.000 0.484 231 A N 0.163 123.123 122.820 0.233 0.000 1.933 231 A HA -0.219 4.101 4.320 0.000 0.000 0.218 231 A C 1.748 179.382 177.584 0.082 0.000 1.175 231 A CA 1.887 54.005 52.037 0.135 0.000 0.628 231 A CB -0.765 18.294 19.000 0.100 0.000 0.814 231 A HN 0.410 nan 8.150 nan 0.000 0.444 232 E N -0.811 119.421 120.200 0.053 0.000 2.072 232 E HA -0.116 4.234 4.350 0.000 0.000 0.191 232 E C 2.053 178.664 176.600 0.017 0.000 0.985 232 E CA 1.570 57.984 56.400 0.023 0.000 0.801 232 E CB -0.283 29.415 29.700 -0.003 0.000 0.750 232 E HN 0.601 nan 8.360 nan 0.000 0.452 233 T N 1.345 115.905 114.554 0.009 0.000 2.788 233 T HA -0.138 4.213 4.350 0.000 0.000 0.268 233 T C 1.647 176.372 174.700 0.043 0.000 1.044 233 T CA 1.018 63.119 62.100 0.000 0.000 1.139 233 T CB -0.076 68.763 68.868 -0.050 0.000 0.867 233 T HN 0.096 nan 8.240 nan 0.000 0.454 234 K N 1.122 121.570 120.400 0.081 0.000 2.097 234 K HA -0.024 4.296 4.320 0.000 0.000 0.206 234 K C 2.702 179.332 176.600 0.051 0.000 1.049 234 K CA 1.302 57.636 56.287 0.080 0.000 0.933 234 K CB -0.165 32.394 32.500 0.098 0.000 0.717 234 K HN 0.256 nan 8.250 nan 0.000 0.442 235 S N 1.528 117.253 115.700 0.042 0.000 2.371 235 S HA -0.107 4.363 4.470 0.000 0.000 0.224 235 S C 1.842 176.457 174.600 0.025 0.000 1.029 235 S CA 0.646 58.864 58.200 0.031 0.000 0.978 235 S CB -0.206 63.010 63.200 0.026 0.000 0.833 235 S HN 0.144 nan 8.310 nan 0.000 0.466 236 L N 2.477 123.713 121.223 0.021 0.000 1.994 236 L HA -0.030 4.310 4.340 0.000 0.000 0.208 236 L C 2.335 179.216 176.870 0.018 0.000 1.071 236 L CA 1.779 56.629 54.840 0.016 0.000 0.745 236 L CB -0.777 41.286 42.059 0.007 0.000 0.892 236 L HN 0.066 nan 8.230 nan 0.000 0.431 237 R N 0.371 120.884 120.500 0.023 0.000 2.119 237 R HA -0.181 4.159 4.340 0.000 0.000 0.246 237 R C 2.091 178.406 176.300 0.025 0.000 1.146 237 R CA 1.876 57.992 56.100 0.027 0.000 0.962 237 R CB -1.159 29.164 30.300 0.039 0.000 0.863 237 R HN 0.538 nan 8.270 nan 0.000 0.442 238 A N -0.591 122.245 122.820 0.026 0.000 2.070 238 A HA -0.059 4.261 4.320 0.000 0.000 0.220 238 A C 1.728 179.323 177.584 0.018 0.000 1.159 238 A CA 1.553 53.603 52.037 0.022 0.000 0.656 238 A CB -0.171 18.842 19.000 0.023 0.000 0.800 238 A HN 0.335 nan 8.150 nan 0.000 0.453 239 R N -2.329 118.181 120.500 0.017 0.000 2.629 239 R HA 0.239 4.579 4.340 0.000 0.000 0.408 239 R C -0.861 175.446 176.300 0.012 0.000 1.057 239 R CA -0.015 56.093 56.100 0.014 0.000 1.119 239 R CB 0.841 31.149 30.300 0.013 0.000 1.403 239 R HN 0.386 nan 8.270 nan 0.000 0.576 240 C N -0.254 119.054 119.300 0.013 0.000 2.397 240 C HA 0.665 5.125 4.460 0.000 0.000 0.325 240 C C 1.245 176.242 174.990 0.012 0.000 1.201 240 C CA -0.434 58.590 59.018 0.011 0.000 1.377 240 C CB 1.025 28.771 27.740 0.010 0.000 2.038 240 C HN 0.553 nan 8.230 nan 0.000 0.457 241 A N 4.712 127.537 122.820 0.009 0.000 2.178 241 A HA 0.335 4.655 4.320 0.000 0.000 0.211 241 A C 0.491 178.082 177.584 0.011 0.000 1.157 241 A CA 0.361 52.404 52.037 0.011 0.000 0.780 241 A CB -0.160 18.845 19.000 0.008 0.000 0.828 241 A HN 0.712 nan 8.150 nan 0.000 0.476 242 L N 1.269 122.497 121.223 0.008 0.000 2.417 242 L HA 0.328 4.668 4.340 0.000 0.000 0.268 242 L C -2.025 174.854 176.870 0.014 0.000 1.158 242 L CA -1.819 53.025 54.840 0.006 0.000 0.819 242 L CB 0.168 42.224 42.059 -0.004 0.000 1.112 242 L HN 0.067 nan 8.230 nan 0.000 0.458 243 P HA 0.176 nan 4.420 nan 0.000 0.269 243 P C -1.070 176.248 177.300 0.028 0.000 1.209 243 P CA -0.326 62.796 63.100 0.037 0.000 0.776 243 P CB 0.774 32.513 31.700 0.064 0.000 0.876 244 L N 3.089 124.333 121.223 0.034 0.000 2.385 244 L HA 0.583 4.923 4.340 0.000 0.000 0.273 244 L C -1.163 175.728 176.870 0.035 0.000 0.990 244 L CA -0.795 54.059 54.840 0.023 0.000 0.821 244 L CB 1.693 43.761 42.059 0.016 0.000 1.279 244 L HN 0.261 nan 8.230 nan 0.000 0.412 245 L N 5.051 126.291 121.223 0.029 0.000 2.341 245 L HA 0.626 4.966 4.340 0.000 0.000 0.278 245 L C -1.474 175.400 176.870 0.007 0.000 1.005 245 L CA -0.401 54.465 54.840 0.043 0.000 0.818 245 L CB 1.429 43.540 42.059 0.087 0.000 1.259 245 L HN 0.572 nan 8.230 nan 0.000 0.418 246 L N 4.394 125.617 121.223 0.001 0.000 2.317 246 L HA 0.431 4.771 4.340 0.000 0.000 0.281 246 L C -0.484 176.363 176.870 -0.038 0.000 1.024 246 L CA -0.299 54.513 54.840 -0.047 0.000 0.810 246 L CB 1.801 43.821 42.059 -0.066 0.000 1.240 246 L HN 0.712 nan 8.230 nan 0.000 0.427 247 D N 0.307 120.665 120.400 -0.070 0.000 3.054 247 D HA -0.011 4.629 4.640 0.000 0.000 0.209 247 D C 1.379 177.632 176.300 -0.079 0.000 1.527 247 D CA 0.265 54.244 54.000 -0.034 0.000 1.427 247 D CB 0.380 41.186 40.800 0.010 0.000 1.059 247 D HN 0.478 nan 8.370 nan 0.000 0.243 248 E N 0.282 120.388 120.200 -0.158 0.000 2.171 248 E HA -0.087 4.263 4.350 0.000 0.000 0.197 248 E C 2.025 178.486 176.600 -0.232 0.000 0.997 248 E CA 0.779 57.015 56.400 -0.272 0.000 0.810 248 E CB -0.136 29.340 29.700 -0.373 0.000 0.738 248 E HN 0.337 nan 8.360 nan 0.000 0.467 249 L N 0.289 121.336 121.223 -0.293 0.000 2.376 249 L HA -0.027 4.313 4.340 0.000 0.000 0.219 249 L C 0.226 177.018 176.870 -0.131 0.000 1.133 249 L CA 0.137 54.718 54.840 -0.433 0.000 0.816 249 L CB 0.044 41.527 42.059 -0.960 0.000 0.933 249 L HN 0.111 nan 8.230 nan 0.000 0.449 250 I N 0.178 120.724 120.570 -0.040 0.000 2.371 250 I HA 0.148 4.318 4.170 0.000 0.000 0.282 250 I C 0.507 176.665 176.117 0.068 0.000 1.031 250 I CA 0.281 61.632 61.300 0.086 0.000 1.180 250 I CB 1.157 39.202 38.000 0.075 0.000 1.336 250 I HN 0.221 nan 8.210 nan 0.000 0.467 251 Q N 2.472 122.332 119.800 0.100 0.000 2.532 251 Q HA 0.092 4.432 4.340 0.000 0.000 0.247 251 Q C 0.793 176.860 176.000 0.111 0.000 0.872 251 Q CA 0.318 56.174 55.803 0.089 0.000 0.963 251 Q CB 0.714 29.498 28.738 0.076 0.000 1.159 251 Q HN 0.749 nan 8.270 nan 0.000 0.598 252 T N -1.546 113.083 114.554 0.125 0.000 2.912 252 T HA 0.244 4.594 4.350 0.000 0.000 0.280 252 T C 0.606 175.362 174.700 0.094 0.000 0.989 252 T CA -0.564 61.612 62.100 0.125 0.000 0.995 252 T CB 1.481 70.425 68.868 0.128 0.000 1.077 252 T HN -0.125 nan 8.240 nan 0.000 0.531 253 E N 0.462 120.707 120.200 0.075 0.000 2.150 253 E HA -0.037 4.313 4.350 0.000 0.000 0.193 253 E C 2.361 178.986 176.600 0.041 0.000 0.985 253 E CA 1.810 58.234 56.400 0.039 0.000 0.814 253 E CB -0.709 28.999 29.700 0.013 0.000 0.752 253 E HN 0.924 nan 8.360 nan 0.000 0.466 254 T N -1.130 113.452 114.554 0.047 0.000 2.915 254 T HA -0.115 4.235 4.350 0.000 0.000 0.269 254 T C 1.231 175.935 174.700 0.006 0.000 1.071 254 T CA 1.072 63.183 62.100 0.019 0.000 1.132 254 T CB -0.127 68.749 68.868 0.013 0.000 0.878 254 T HN -0.077 nan 8.240 nan 0.000 0.479 255 D N 1.207 121.647 120.400 0.066 0.000 2.097 255 D HA -0.009 4.631 4.640 0.000 0.000 0.197 255 D C 1.992 178.386 176.300 0.156 0.000 0.984 255 D CA 0.619 54.704 54.000 0.143 0.000 0.826 255 D CB -0.454 40.526 40.800 0.301 0.000 0.973 255 D HN 0.254 nan 8.370 nan 0.000 0.460 256 L N 1.081 122.377 121.223 0.121 0.000 2.083 256 L HA -0.132 4.208 4.340 0.000 0.000 0.209 256 L C 2.043 178.946 176.870 0.054 0.000 1.083 256 L CA 1.175 56.073 54.840 0.097 0.000 0.752 256 L CB -0.463 41.632 42.059 0.061 0.000 0.899 256 L HN -0.015 nan 8.230 nan 0.000 0.433 257 I N -0.367 120.216 120.570 0.020 0.000 2.226 257 I HA -0.236 3.934 4.170 0.000 0.000 0.245 257 I C 2.635 178.732 176.117 -0.033 0.000 1.100 257 I CA 1.382 62.679 61.300 -0.005 0.000 1.374 257 I CB -1.833 36.158 38.000 -0.015 0.000 1.057 257 I HN 0.305 nan 8.210 nan 0.000 0.413 258 A N 1.024 123.792 122.820 -0.087 0.000 1.902 258 A HA -0.129 4.191 4.320 0.000 0.000 0.217 258 A C 2.596 180.124 177.584 -0.093 0.000 1.181 258 A CA 2.004 53.930 52.037 -0.184 0.000 0.623 258 A CB -0.740 17.986 19.000 -0.455 0.000 0.818 258 A HN 0.418 nan 8.150 nan 0.000 0.443 259 A N -0.077 122.767 122.820 0.041 0.000 1.902 259 A HA -0.100 4.220 4.320 0.000 0.000 0.217 259 A C 2.121 179.755 177.584 0.084 0.000 1.181 259 A CA 1.567 53.700 52.037 0.162 0.000 0.623 259 A CB -0.610 18.530 19.000 0.234 0.000 0.818 259 A HN 0.501 nan 8.150 nan 0.000 0.443 260 I N -0.899 119.701 120.570 0.049 0.000 2.179 260 I HA -0.273 3.897 4.170 0.000 0.000 0.242 260 I C 2.669 178.796 176.117 0.016 0.000 1.088 260 I CA 1.839 63.157 61.300 0.030 0.000 1.357 260 I CB -0.245 37.766 38.000 0.019 0.000 1.051 260 I HN 0.361 nan 8.210 nan 0.000 0.409 261 R N 1.309 121.808 120.500 -0.003 0.000 2.091 261 R HA -0.193 4.147 4.340 0.000 0.000 0.238 261 R C 1.402 177.700 176.300 -0.004 0.000 1.136 261 R CA 1.928 58.020 56.100 -0.013 0.000 0.959 261 R CB -0.437 29.840 30.300 -0.039 0.000 0.856 261 R HN 0.257 nan 8.270 nan 0.000 0.437 262 D N 0.214 120.617 120.400 0.005 0.000 2.339 262 D HA 0.006 4.646 4.640 0.000 0.000 0.217 262 D C -0.308 176.019 176.300 0.045 0.000 1.050 262 D CA 0.561 54.576 54.000 0.025 0.000 0.856 262 D CB -0.185 40.638 40.800 0.038 0.000 0.922 262 D HN 0.299 nan 8.370 nan 0.000 0.518 263 D N 0.295 120.721 120.400 0.044 0.000 2.735 263 D HA -0.213 4.427 4.640 0.000 0.000 0.235 263 D C 0.671 177.008 176.300 0.062 0.000 1.175 263 D CA 0.086 54.114 54.000 0.046 0.000 0.683 263 D CB -0.967 39.854 40.800 0.034 0.000 1.008 263 D HN 0.174 nan 8.370 nan 0.000 0.416 264 L N 0.054 121.330 121.223 0.087 0.000 2.513 264 L HA 0.281 4.621 4.340 0.000 0.000 0.222 264 L C 0.681 177.599 176.870 0.081 0.000 1.096 264 L CA 1.186 56.091 54.840 0.108 0.000 0.857 264 L CB 0.363 42.539 42.059 0.195 0.000 1.026 264 L HN 0.672 nan 8.230 nan 0.000 0.469 265 C N -4.164 115.178 119.300 0.071 0.000 3.306 265 C HA 0.483 4.943 4.460 0.000 0.000 0.335 265 C C 0.190 175.210 174.990 0.049 0.000 1.382 265 C CA -0.686 58.365 59.018 0.055 0.000 1.254 265 C CB 0.798 28.570 27.740 0.052 0.000 1.555 265 C HN 0.219 nan 8.230 nan 0.000 0.463 266 D N 0.361 120.789 120.400 0.047 0.000 2.398 266 D HA 0.407 5.047 4.640 0.000 0.000 0.210 266 D C 0.678 177.005 176.300 0.046 0.000 1.094 266 D CA 0.993 55.020 54.000 0.045 0.000 0.839 266 D CB 1.322 42.151 40.800 0.048 0.000 0.963 266 D HN 1.144 nan 8.370 nan 0.000 0.506 267 G N -0.013 108.818 108.800 0.052 0.000 2.576 267 G HA2 0.436 4.396 3.960 0.000 0.000 0.290 267 G HA3 0.436 4.396 3.960 0.000 0.000 0.290 267 G C -2.069 172.861 174.900 0.051 0.000 1.442 267 G CA -0.490 44.642 45.100 0.054 0.000 0.792 267 G HN -0.007 nan 8.290 nan 0.000 0.491 268 V N -0.178 119.762 119.914 0.042 0.000 2.733 268 V HA 0.785 4.905 4.120 0.000 0.000 0.306 268 V C 0.291 176.405 176.094 0.034 0.000 1.084 268 V CA 0.168 62.488 62.300 0.034 0.000 0.905 268 V CB 1.793 33.631 31.823 0.026 0.000 1.010 268 V HN 1.594 nan 8.190 nan 0.000 0.424 269 G N 7.012 115.835 108.800 0.038 0.000 2.448 269 G HA2 0.504 4.464 3.960 0.000 0.000 0.309 269 G HA3 0.504 4.464 3.960 0.000 0.000 0.309 269 G C -0.520 174.395 174.900 0.025 0.000 1.027 269 G CA -0.351 44.772 45.100 0.038 0.000 1.104 269 G HN 0.723 nan 8.290 nan 0.000 0.428 270 L N 2.430 123.658 121.223 0.009 0.000 2.276 270 L HA 0.415 4.755 4.340 0.000 0.000 0.286 270 L C 0.353 177.225 176.870 0.003 0.000 1.061 270 L CA -0.322 54.519 54.840 0.002 0.000 0.807 270 L CB 1.302 43.348 42.059 -0.022 0.000 1.177 270 L HN 0.336 nan 8.230 nan 0.000 0.429 271 K N 2.247 122.658 120.400 0.019 0.000 2.413 271 K HA 0.265 4.585 4.320 0.000 0.000 0.257 271 K C 0.747 177.361 176.600 0.024 0.000 0.946 271 K CA -0.636 55.661 56.287 0.018 0.000 0.823 271 K CB 2.540 35.063 32.500 0.037 0.000 1.109 271 K HN 0.287 nan 8.250 nan 0.000 0.427 272 V N 1.235 121.154 119.914 0.009 0.000 2.250 272 V HA -0.346 3.774 4.120 0.000 0.000 0.253 272 V C 2.085 178.209 176.094 0.050 0.000 1.065 272 V CA 2.656 64.964 62.300 0.013 0.000 1.039 272 V CB -0.582 31.244 31.823 0.004 0.000 0.647 272 V HN 0.945 nan 8.190 nan 0.000 0.446 273 S N -0.721 115.016 115.700 0.062 0.000 2.501 273 S HA -0.091 4.379 4.470 0.000 0.000 0.220 273 S C 1.883 176.549 174.600 0.109 0.000 0.997 273 S CA 1.027 59.281 58.200 0.090 0.000 0.919 273 S CB -0.171 63.079 63.200 0.083 0.000 0.778 273 S HN 0.663 nan 8.310 nan 0.000 0.523 274 K N 0.750 121.214 120.400 0.108 0.000 2.062 274 K HA -0.029 4.291 4.320 0.000 0.000 0.205 274 K C 2.050 178.716 176.600 0.110 0.000 1.051 274 K CA 1.130 57.488 56.287 0.118 0.000 0.941 274 K CB -0.097 32.483 32.500 0.133 0.000 0.719 274 K HN 0.215 nan 8.250 nan 0.000 0.440 275 Q N -0.557 119.300 119.800 0.095 0.000 2.123 275 Q HA 0.051 4.391 4.340 0.000 0.000 0.199 275 Q C 1.256 177.356 176.000 0.168 0.000 0.966 275 Q CA 1.488 57.348 55.803 0.095 0.000 0.845 275 Q CB 0.181 28.939 28.738 0.034 0.000 0.907 275 Q HN 0.606 nan 8.270 nan 0.000 0.439 276 G N -1.127 107.780 108.800 0.179 0.000 2.145 276 G HA2 0.199 4.159 3.960 0.000 0.000 0.145 276 G HA3 0.199 4.159 3.960 0.000 0.000 0.145 276 G C 0.352 175.438 174.900 0.310 0.000 1.017 276 G CA 0.053 45.331 45.100 0.297 0.000 0.682 276 G HN 0.778 nan 8.290 nan 0.000 0.504 277 G N -1.163 107.727 108.800 0.150 0.000 2.331 277 G HA2 0.311 4.271 3.960 0.000 0.000 0.402 277 G HA3 0.311 4.271 3.960 0.000 0.000 0.402 277 G C 0.575 175.444 174.900 -0.051 0.000 1.275 277 G CA -0.134 45.030 45.100 0.107 0.000 1.003 277 G HN 0.721 nan 8.290 nan 0.000 0.500 278 I N 0.776 121.252 120.570 -0.155 0.000 2.226 278 I HA -0.103 4.067 4.170 0.000 0.000 0.245 278 I C 2.988 178.811 176.117 -0.491 0.000 1.100 278 I CA 2.623 63.633 61.300 -0.484 0.000 1.374 278 I CB -2.116 35.228 38.000 -1.094 0.000 1.057 278 I HN 0.651 nan 8.210 nan 0.000 0.413 279 T N 2.729 117.134 114.554 -0.250 0.000 2.643 279 T HA -0.066 4.284 4.350 0.000 0.000 0.264 279 T C -0.266 174.196 174.700 -0.396 0.000 1.045 279 T CA 1.877 63.863 62.100 -0.190 0.000 1.155 279 T CB -1.423 67.459 68.868 0.024 0.000 0.863 279 T HN 0.312 nan 8.240 nan 0.000 0.420 280 P HA 0.025 nan 4.420 nan 0.000 0.221 280 P C 1.559 178.717 177.300 -0.237 0.000 1.150 280 P CA 0.892 63.725 63.100 -0.444 0.000 0.800 280 P CB -0.168 31.290 31.700 -0.403 0.000 0.787 281 M N -0.721 118.754 119.600 -0.209 0.000 2.159 281 M HA -0.078 4.402 4.480 0.000 0.000 0.263 281 M C 2.325 178.512 176.300 -0.188 0.000 1.063 281 M CA 1.400 56.597 55.300 -0.170 0.000 1.110 281 M CB -1.357 31.138 32.600 -0.176 0.000 1.374 281 M HN -0.003 nan 8.290 nan 0.000 0.411 282 L N -0.903 120.172 121.223 -0.247 0.000 2.044 282 L HA -0.195 4.145 4.340 0.000 0.000 0.205 282 L C 2.652 179.427 176.870 -0.158 0.000 1.075 282 L CA 1.067 55.774 54.840 -0.222 0.000 0.747 282 L CB -0.592 41.296 42.059 -0.285 0.000 0.903 282 L HN 0.276 nan 8.230 nan 0.000 0.435 283 R N -0.012 120.387 120.500 -0.169 0.000 2.096 283 R HA -0.219 4.121 4.340 0.000 0.000 0.240 283 R C 2.297 178.540 176.300 -0.094 0.000 1.139 283 R CA 1.700 57.723 56.100 -0.128 0.000 0.952 283 R CB -0.433 29.769 30.300 -0.164 0.000 0.854 283 R HN 0.490 nan 8.270 nan 0.000 0.436 284 Q N -0.085 119.657 119.800 -0.096 0.000 2.167 284 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 284 Q C 2.183 178.151 176.000 -0.053 0.000 0.970 284 Q CA 1.037 56.805 55.803 -0.059 0.000 0.855 284 Q CB -0.123 28.588 28.738 -0.045 0.000 0.911 284 Q HN 0.272 nan 8.270 nan 0.000 0.438 285 R N 0.743 121.199 120.500 -0.073 0.000 2.091 285 R HA -0.165 4.175 4.340 0.000 0.000 0.238 285 R C 2.144 178.413 176.300 -0.051 0.000 1.136 285 R CA 1.347 57.407 56.100 -0.067 0.000 0.959 285 R CB -0.246 30.001 30.300 -0.089 0.000 0.856 285 R HN 0.241 nan 8.270 nan 0.000 0.437 286 A N 1.000 123.788 122.820 -0.054 0.000 1.877 286 A HA -0.131 4.189 4.320 0.000 0.000 0.216 286 A C 2.153 179.722 177.584 -0.024 0.000 1.186 286 A CA 1.528 53.543 52.037 -0.038 0.000 0.620 286 A CB -0.514 18.463 19.000 -0.038 0.000 0.822 286 A HN 0.372 nan 8.150 nan 0.000 0.443 287 I N -0.182 120.374 120.570 -0.024 0.000 2.142 287 I HA -0.294 3.876 4.170 0.000 0.000 0.240 287 I C 2.987 179.100 176.117 -0.006 0.000 1.078 287 I CA 1.244 62.536 61.300 -0.012 0.000 1.343 287 I CB -0.461 37.534 38.000 -0.009 0.000 1.046 287 I HN 0.347 nan 8.210 nan 0.000 0.405 288 A N 0.721 123.535 122.820 -0.010 0.000 1.902 288 A HA -0.131 4.189 4.320 0.000 0.000 0.217 288 A C 2.535 180.116 177.584 -0.007 0.000 1.181 288 A CA 1.841 53.874 52.037 -0.007 0.000 0.623 288 A CB -0.832 18.160 19.000 -0.014 0.000 0.818 288 A HN 0.448 nan 8.150 nan 0.000 0.443 289 A N -0.179 122.634 122.820 -0.011 0.000 1.930 289 A HA 0.189 4.509 4.320 0.000 0.000 0.217 289 A C 2.474 180.065 177.584 0.013 0.000 1.175 289 A CA 1.949 53.986 52.037 0.001 0.000 0.627 289 A CB -0.926 18.071 19.000 -0.004 0.000 0.815 289 A HN 1.036 nan 8.150 nan 0.000 0.443 290 A N -0.327 122.496 122.820 0.005 0.000 1.930 290 A HA 0.235 4.555 4.320 0.000 0.000 0.217 290 A C 2.281 179.873 177.584 0.013 0.000 1.175 290 A CA 1.756 53.798 52.037 0.008 0.000 0.627 290 A CB -0.713 18.288 19.000 0.002 0.000 0.815 290 A HN 1.066 nan 8.150 nan 0.000 0.443 291 A N -1.712 121.116 122.820 0.012 0.000 2.238 291 A HA 0.410 4.730 4.320 0.000 0.000 0.208 291 A C 1.772 179.368 177.584 0.019 0.000 1.177 291 A CA 1.147 53.193 52.037 0.016 0.000 0.804 291 A CB -0.973 18.037 19.000 0.016 0.000 0.823 291 A HN 1.857 nan 8.150 nan 0.000 0.482 292 G N -1.081 107.732 108.800 0.022 0.000 2.160 292 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 292 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 292 G C 0.132 175.029 174.900 -0.006 0.000 1.008 292 G CA 0.575 45.688 45.100 0.023 0.000 0.724 292 G HN 0.446 nan 8.290 nan 0.000 0.514 293 M N 0.840 120.436 119.600 -0.006 0.000 2.185 293 M HA 0.445 4.925 4.480 0.000 0.000 0.357 293 M C 1.244 177.520 176.300 -0.040 0.000 1.260 293 M CA -0.595 54.699 55.300 -0.010 0.000 1.124 293 M CB 1.414 34.018 32.600 0.007 0.000 1.600 293 M HN 0.361 nan 8.290 nan 0.000 0.467 294 V N 2.109 121.992 119.914 -0.051 0.000 3.096 294 V HA 0.386 4.506 4.120 0.000 0.000 0.306 294 V C -0.215 175.837 176.094 -0.070 0.000 1.088 294 V CA -0.357 61.885 62.300 -0.097 0.000 1.129 294 V CB 0.661 32.417 31.823 -0.112 0.000 1.014 294 V HN 0.925 nan 8.190 nan 0.000 0.486 295 M N 3.152 122.683 119.600 -0.114 0.000 2.267 295 M HA 0.374 4.854 4.480 0.000 0.000 0.289 295 M C -0.526 175.700 176.300 -0.123 0.000 1.043 295 M CA -0.098 55.152 55.300 -0.083 0.000 0.928 295 M CB 2.265 34.817 32.600 -0.081 0.000 1.613 295 M HN 0.837 nan 8.290 nan 0.000 0.450 296 S N 2.517 118.179 115.700 -0.064 0.000 2.438 296 S HA 0.547 5.017 4.470 0.000 0.000 0.293 296 S C -0.679 173.898 174.600 -0.039 0.000 1.141 296 S CA -0.604 57.560 58.200 -0.060 0.000 1.080 296 S CB 0.551 63.789 63.200 0.064 0.000 0.978 296 S HN 0.486 nan 8.310 nan 0.000 0.479 297 V N 7.132 127.009 119.914 -0.060 0.000 2.368 297 V HA 0.390 4.510 4.120 0.000 0.000 0.266 297 V C 0.299 176.377 176.094 -0.026 0.000 1.045 297 V CA -0.113 62.156 62.300 -0.052 0.000 0.899 297 V CB 0.573 32.349 31.823 -0.077 0.000 1.006 297 V HN 0.888 nan 8.190 nan 0.000 0.470 298 Q N 2.762 122.552 119.800 -0.016 0.000 3.093 298 Q HA 0.640 4.980 4.340 0.000 0.000 0.330 298 Q C -1.317 174.677 176.000 -0.009 0.000 0.947 298 Q CA -0.934 54.866 55.803 -0.005 0.000 0.801 298 Q CB 2.211 30.941 28.738 -0.014 0.000 1.470 298 Q HN 0.651 nan 8.270 nan 0.000 0.498 299 D N -1.286 119.099 120.400 -0.025 0.000 2.664 299 D HA 0.208 4.848 4.640 0.000 0.000 0.292 299 D C 0.277 176.513 176.300 -0.106 0.000 1.214 299 D CA 0.076 54.056 54.000 -0.033 0.000 0.932 299 D CB 1.642 42.439 40.800 -0.005 0.000 1.420 299 D HN 0.565 nan 8.370 nan 0.000 0.471 300 T N -1.345 113.144 114.554 -0.109 0.000 2.614 300 T HA 0.101 4.451 4.350 0.000 0.000 0.263 300 T C 1.057 175.623 174.700 -0.224 0.000 1.055 300 T CA 1.297 63.258 62.100 -0.231 0.000 1.162 300 T CB -0.152 68.655 68.868 -0.101 0.000 0.863 300 T HN 0.338 nan 8.240 nan 0.000 0.414 301 V N -0.984 118.821 119.914 -0.182 0.000 3.278 301 V HA 0.650 4.770 4.120 0.000 0.000 0.288 301 V C -0.989 174.994 176.094 -0.185 0.000 1.514 301 V CA 0.052 62.189 62.300 -0.271 0.000 1.051 301 V CB 1.568 32.989 31.823 -0.670 0.000 1.163 301 V HN 1.085 nan 8.190 nan 0.000 0.458 302 G N 1.588 110.309 108.800 -0.131 0.000 2.441 302 G HA2 0.614 4.574 3.960 0.000 0.000 0.294 302 G HA3 0.614 4.574 3.960 0.000 0.000 0.294 302 G C -0.471 174.427 174.900 -0.003 0.000 1.393 302 G CA 0.233 45.306 45.100 -0.045 0.000 0.796 302 G HN 1.749 nan 8.290 nan 0.000 0.494 303 S N -0.792 114.926 115.700 0.030 0.000 2.484 303 S HA 0.235 4.705 4.470 0.000 0.000 0.256 303 S C 1.373 176.017 174.600 0.074 0.000 1.223 303 S CA 0.542 58.764 58.200 0.036 0.000 1.002 303 S CB 0.445 63.664 63.200 0.031 0.000 1.043 303 S HN 0.512 nan 8.310 nan 0.000 0.517 304 Q N -0.013 119.831 119.800 0.072 0.000 2.297 304 Q HA 0.240 4.580 4.340 0.000 0.000 0.204 304 Q C 1.847 177.936 176.000 0.149 0.000 0.962 304 Q CA 1.141 57.030 55.803 0.143 0.000 0.879 304 Q CB -0.661 28.130 28.738 0.087 0.000 0.947 304 Q HN 0.684 nan 8.270 nan 0.000 0.462 305 I N -0.753 119.872 120.570 0.090 0.000 2.233 305 I HA -0.241 3.929 4.170 0.000 0.000 0.243 305 I C 2.323 178.510 176.117 0.116 0.000 1.093 305 I CA 1.077 62.433 61.300 0.093 0.000 1.380 305 I CB -0.398 37.655 38.000 0.087 0.000 1.067 305 I HN 0.169 nan 8.210 nan 0.000 0.413 306 S N 0.987 116.757 115.700 0.116 0.000 2.359 306 S HA -0.251 4.219 4.470 0.000 0.000 0.224 306 S C 2.132 176.816 174.600 0.141 0.000 1.035 306 S CA 1.487 59.752 58.200 0.108 0.000 1.018 306 S CB -0.493 62.757 63.200 0.083 0.000 0.876 306 S HN 0.424 nan 8.310 nan 0.000 0.448 307 F N 2.510 122.464 119.950 0.006 0.000 2.171 307 F HA 0.064 4.591 4.527 0.000 0.000 0.300 307 F C 2.306 178.106 175.800 0.001 0.000 1.090 307 F CA 0.972 58.970 58.000 -0.004 0.000 1.293 307 F CB -1.086 37.910 39.000 -0.007 0.000 1.013 307 F HN 0.283 nan 8.300 nan 0.000 0.486 308 A N 0.425 123.193 122.820 -0.087 0.000 1.902 308 A HA -0.052 4.268 4.320 0.000 0.000 0.217 308 A C 2.494 180.040 177.584 -0.064 0.000 1.181 308 A CA 1.912 53.869 52.037 -0.134 0.000 0.623 308 A CB -1.588 17.445 19.000 0.055 0.000 0.818 308 A HN 0.483 nan 8.150 nan 0.000 0.443 309 A N 0.012 122.826 122.820 -0.009 0.000 1.892 309 A HA -0.161 4.159 4.320 0.000 0.000 0.218 309 A C 2.143 179.683 177.584 -0.074 0.000 1.188 309 A CA 1.707 53.736 52.037 -0.014 0.000 0.631 309 A CB -0.692 18.314 19.000 0.010 0.000 0.822 309 A HN 0.509 nan 8.150 nan 0.000 0.447 310 I N -1.082 119.427 120.570 -0.101 0.000 2.127 310 I HA -0.255 3.915 4.170 0.000 0.000 0.241 310 I C 2.453 178.449 176.117 -0.202 0.000 1.075 310 I CA 1.583 62.813 61.300 -0.116 0.000 1.334 310 I CB -0.244 37.733 38.000 -0.038 0.000 1.040 310 I HN 0.426 nan 8.210 nan 0.000 0.405 311 L N -0.250 120.739 121.223 -0.390 0.000 2.109 311 L HA -0.187 4.153 4.340 0.000 0.000 0.207 311 L C 2.557 179.210 176.870 -0.362 0.000 1.086 311 L CA 1.901 56.459 54.840 -0.471 0.000 0.760 311 L CB -0.836 40.720 42.059 -0.838 0.000 0.910 311 L HN 0.243 nan 8.230 nan 0.000 0.437 312 H N -0.669 118.259 119.070 -0.236 0.000 2.389 312 H HA -0.038 4.518 4.556 0.000 0.000 0.299 312 H C 2.271 177.500 175.328 -0.165 0.000 1.081 312 H CA 1.934 57.879 56.048 -0.172 0.000 1.345 312 H CB 0.071 29.749 29.762 -0.141 0.000 1.393 312 H HN 0.354 nan 8.280 nan 0.000 0.520 313 L N -0.133 121.047 121.223 -0.072 0.000 2.044 313 L HA -0.081 4.259 4.340 0.000 0.000 0.205 313 L C 2.875 179.675 176.870 -0.117 0.000 1.075 313 L CA 0.886 55.654 54.840 -0.121 0.000 0.747 313 L CB -0.422 41.548 42.059 -0.147 0.000 0.903 313 L HN 0.166 nan 8.230 nan 0.000 0.435 314 A N -0.516 122.228 122.820 -0.126 0.000 1.972 314 A HA -0.281 4.039 4.320 0.000 0.000 0.219 314 A C 2.180 179.694 177.584 -0.116 0.000 1.169 314 A CA 1.786 53.749 52.037 -0.122 0.000 0.635 314 A CB -0.486 18.437 19.000 -0.127 0.000 0.810 314 A HN 0.406 nan 8.150 nan 0.000 0.446 315 Q N 0.515 120.242 119.800 -0.123 0.000 2.364 315 Q HA -0.074 4.266 4.340 0.000 0.000 0.207 315 Q C 1.715 177.672 176.000 -0.071 0.000 0.970 315 Q CA 1.708 57.448 55.803 -0.105 0.000 0.888 315 Q CB -0.248 28.415 28.738 -0.125 0.000 0.951 315 Q HN 0.713 nan 8.270 nan 0.000 0.469 316 S N -2.459 113.199 115.700 -0.069 0.000 2.554 316 S HA 0.227 4.697 4.470 0.000 0.000 0.226 316 S C 0.170 174.730 174.600 -0.066 0.000 0.980 316 S CA -0.499 57.666 58.200 -0.059 0.000 0.939 316 S CB 0.411 63.577 63.200 -0.056 0.000 0.832 316 S HN 0.060 nan 8.310 nan 0.000 0.486 317 T N 5.244 119.753 114.554 -0.075 0.000 2.817 317 T HA 0.420 4.770 4.350 0.000 0.000 0.293 317 T C -2.805 171.861 174.700 -0.057 0.000 0.964 317 T CA -1.191 60.866 62.100 -0.072 0.000 1.085 317 T CB 0.911 69.725 68.868 -0.089 0.000 0.921 317 T HN 0.118 nan 8.240 nan 0.000 0.502 318 P HA 0.144 nan 4.420 nan 0.000 0.261 318 P C 0.616 177.909 177.300 -0.011 0.000 1.183 318 P CA -0.227 62.867 63.100 -0.010 0.000 0.761 318 P CB 0.565 32.279 31.700 0.023 0.000 0.785 319 R N 3.199 123.693 120.500 -0.009 0.000 2.120 319 R HA -0.179 4.161 4.340 0.000 0.000 0.234 319 R C 1.977 178.265 176.300 -0.020 0.000 1.123 319 R CA 1.631 57.711 56.100 -0.033 0.000 0.975 319 R CB -1.548 28.733 30.300 -0.030 0.000 0.866 319 R HN 0.605 nan 8.270 nan 0.000 0.446 320 H N -0.556 118.467 119.070 -0.079 0.000 2.390 320 H HA -0.073 4.483 4.556 0.000 0.000 0.298 320 H C 1.285 176.560 175.328 -0.089 0.000 1.106 320 H CA 2.279 58.284 56.048 -0.072 0.000 1.297 320 H CB 0.013 29.744 29.762 -0.052 0.000 1.375 320 H HN 0.256 nan 8.280 nan 0.000 0.509 321 L N -0.411 120.714 121.223 -0.163 0.000 2.556 321 L HA 0.174 4.514 4.340 0.000 0.000 0.226 321 L C 0.253 176.994 176.870 -0.214 0.000 1.089 321 L CA -0.440 54.264 54.840 -0.226 0.000 0.864 321 L CB 0.294 42.281 42.059 -0.120 0.000 1.067 321 L HN 0.141 nan 8.230 nan 0.000 0.477 322 L N 1.276 122.385 121.223 -0.191 0.000 2.453 322 L HA 0.131 4.471 4.340 0.000 0.000 0.272 322 L C 0.239 176.893 176.870 -0.360 0.000 1.182 322 L CA 0.614 55.319 54.840 -0.224 0.000 0.858 322 L CB 0.178 42.134 42.059 -0.171 0.000 1.120 322 L HN 0.053 nan 8.230 nan 0.000 0.474 323 R N 4.130 124.362 120.500 -0.447 0.000 2.748 323 R HA 0.363 4.703 4.340 0.000 0.000 0.283 323 R C -0.980 175.001 176.300 -0.532 0.000 1.507 323 R CA -0.312 55.297 56.100 -0.818 0.000 1.666 323 R CB -0.355 29.148 30.300 -1.328 0.000 1.237 323 R HN 0.893 nan 8.270 nan 0.000 0.633 324 C N -0.666 118.439 119.300 -0.325 0.000 0.168 324 C HA -0.108 4.353 4.460 0.000 0.000 0.017 324 C C 0.625 175.553 174.990 -0.105 0.000 0.171 324 C CA -0.633 58.285 59.018 -0.166 0.000 0.499 324 C CB -0.836 26.854 27.740 -0.084 0.000 3.212 324 C HN 0.773 nan 8.230 nan 0.000 1.118 325 A N 1.189 123.971 122.820 -0.063 0.000 2.337 325 A HA 0.781 5.101 4.320 0.000 0.000 0.329 325 A C -0.656 176.959 177.584 0.052 0.000 1.146 325 A CA -0.443 51.583 52.037 -0.019 0.000 0.800 325 A CB 0.864 19.843 19.000 -0.035 0.000 1.220 325 A HN 1.800 nan 8.150 nan 0.000 0.472 326 L N 1.565 122.838 121.223 0.083 0.000 2.360 326 L HA 0.295 4.635 4.340 0.000 0.000 0.276 326 L C -0.294 176.699 176.870 0.205 0.000 1.121 326 L CA 0.110 55.022 54.840 0.119 0.000 0.845 326 L CB 0.591 42.690 42.059 0.066 0.000 1.143 326 L HN 0.632 nan 8.230 nan 0.000 0.452 327 D N 2.808 123.311 120.400 0.172 0.000 2.441 327 D HA 0.087 4.727 4.640 0.000 0.000 0.221 327 D C 1.176 177.424 176.300 -0.087 0.000 1.156 327 D CA 0.285 54.260 54.000 -0.042 0.000 0.896 327 D CB 1.057 41.792 40.800 -0.108 0.000 1.028 327 D HN 0.763 nan 8.370 nan 0.000 0.509 328 T N 1.354 115.813 114.554 -0.158 0.000 2.915 328 T HA -0.139 4.211 4.350 0.000 0.000 0.269 328 T C 1.782 176.403 174.700 -0.131 0.000 1.071 328 T CA 0.574 62.620 62.100 -0.090 0.000 1.132 328 T CB -0.053 68.803 68.868 -0.019 0.000 0.878 328 T HN 0.339 nan 8.240 nan 0.000 0.479 329 R N 1.465 121.788 120.500 -0.296 0.000 2.185 329 R HA 0.018 4.359 4.340 0.000 0.000 0.247 329 R C 2.499 178.771 176.300 -0.047 0.000 1.159 329 R CA 1.303 57.286 56.100 -0.195 0.000 0.988 329 R CB -0.525 29.587 30.300 -0.313 0.000 0.871 329 R HN 0.556 nan 8.270 nan 0.000 0.458 330 A N -0.318 122.519 122.820 0.030 0.000 2.251 330 A HA 0.104 4.424 4.320 0.000 0.000 0.209 330 A C 1.681 179.322 177.584 0.094 0.000 1.187 330 A CA 0.319 52.413 52.037 0.096 0.000 0.823 330 A CB 0.048 19.160 19.000 0.186 0.000 0.846 330 A HN 0.165 nan 8.150 nan 0.000 0.486 331 M N -1.174 118.464 119.600 0.063 0.000 2.421 331 M HA 0.123 4.604 4.480 0.000 0.000 0.258 331 M C 0.771 177.134 176.300 0.106 0.000 1.122 331 M CA 0.768 56.117 55.300 0.082 0.000 1.078 331 M CB 0.836 33.440 32.600 0.005 0.000 1.380 331 M HN 0.357 nan 8.290 nan 0.000 0.499 332 T N -2.282 112.313 114.554 0.068 0.000 2.843 332 T HA 0.273 4.623 4.350 0.000 0.000 0.302 332 T C 0.145 174.873 174.700 0.046 0.000 1.232 332 T CA -0.474 61.677 62.100 0.085 0.000 1.009 332 T CB 2.212 71.149 68.868 0.115 0.000 1.254 332 T HN -0.145 nan 8.240 nan 0.000 0.504 333 T N 1.149 115.731 114.554 0.047 0.000 3.014 333 T HA 0.533 4.883 4.350 0.000 0.000 0.250 333 T C 0.954 175.665 174.700 0.017 0.000 1.060 333 T CA 0.490 62.606 62.100 0.027 0.000 1.040 333 T CB -0.449 68.436 68.868 0.028 0.000 0.971 333 T HN 0.952 nan 8.240 nan 0.000 0.497 334 A N 1.580 124.414 122.820 0.023 0.000 2.448 334 A HA 0.328 4.648 4.320 0.000 0.000 0.239 334 A C -0.046 177.539 177.584 0.001 0.000 1.080 334 A CA 0.105 52.151 52.037 0.014 0.000 0.779 334 A CB 0.176 19.190 19.000 0.024 0.000 1.026 334 A HN 0.511 nan 8.150 nan 0.000 0.499 335 E N 1.697 121.892 120.200 -0.008 0.000 3.117 335 E HA 0.245 4.595 4.350 0.000 0.000 0.262 335 E C -0.437 176.143 176.600 -0.034 0.000 1.202 335 E CA -0.095 56.295 56.400 -0.017 0.000 0.853 335 E CB 0.660 30.351 29.700 -0.016 0.000 1.426 335 E HN 0.599 nan 8.360 nan 0.000 0.387 336 L N 0.282 121.480 121.223 -0.041 0.000 2.529 336 L HA 0.390 4.730 4.340 0.000 0.000 0.223 336 L C 0.781 177.572 176.870 -0.132 0.000 1.113 336 L CA 0.291 55.084 54.840 -0.077 0.000 0.861 336 L CB 0.237 42.260 42.059 -0.061 0.000 1.012 336 L HN 0.307 nan 8.230 nan 0.000 0.461 337 A N -0.243 122.518 122.820 -0.099 0.000 2.601 337 A HA 0.553 4.873 4.320 0.000 0.000 0.291 337 A C -1.379 176.173 177.584 -0.053 0.000 1.075 337 A CA -0.526 51.440 52.037 -0.118 0.000 0.671 337 A CB 1.513 20.425 19.000 -0.148 0.000 1.277 337 A HN 0.021 nan 8.150 nan 0.000 0.417 338 E N -0.111 120.062 120.200 -0.044 0.000 2.191 338 E HA 0.724 5.074 4.350 0.000 0.000 0.274 338 E C -1.393 175.216 176.600 0.015 0.000 0.948 338 E CA -0.450 55.944 56.400 -0.009 0.000 0.802 338 E CB 1.655 31.348 29.700 -0.011 0.000 1.137 338 E HN 0.618 nan 8.360 nan 0.000 0.397 339 I N 2.801 123.396 120.570 0.041 0.000 2.649 339 I HA 0.179 4.349 4.170 0.000 0.000 0.289 339 I C -1.620 174.533 176.117 0.060 0.000 1.222 339 I CA -0.601 60.735 61.300 0.060 0.000 1.046 339 I CB 1.748 39.807 38.000 0.097 0.000 1.272 339 I HN 0.441 nan 8.210 nan 0.000 0.425 340 D N 7.303 127.728 120.400 0.042 0.000 2.517 340 D HA 0.507 5.147 4.640 0.000 0.000 0.220 340 D C -0.481 175.835 176.300 0.027 0.000 1.158 340 D CA 0.157 54.176 54.000 0.032 0.000 0.992 340 D CB 0.631 41.444 40.800 0.022 0.000 1.058 340 D HN 0.563 nan 8.370 nan 0.000 0.516 341 A N 4.427 127.279 122.820 0.052 0.000 3.300 341 A HA 0.379 4.699 4.320 0.000 0.000 0.300 341 A C -2.652 174.977 177.584 0.074 0.000 1.099 341 A CA -0.982 51.089 52.037 0.057 0.000 0.846 341 A CB 0.665 19.715 19.000 0.084 0.000 1.255 341 A HN 0.300 nan 8.150 nan 0.000 0.519 342 P HA 0.434 nan 4.420 nan 0.000 0.281 342 P C -0.562 176.731 177.300 -0.012 0.000 1.249 342 P CA -0.455 62.651 63.100 0.011 0.000 0.810 342 P CB 1.111 32.813 31.700 0.003 0.000 1.008 343 L N 3.808 125.011 121.223 -0.035 0.000 2.485 343 L HA 0.193 4.533 4.340 0.000 0.000 0.279 343 L C 1.209 178.052 176.870 -0.046 0.000 1.124 343 L CA 0.985 55.782 54.840 -0.071 0.000 0.888 343 L CB -1.120 40.870 42.059 -0.114 0.000 1.217 343 L HN 0.532 nan 8.230 nan 0.000 0.464 344 R N 1.034 121.507 120.500 -0.045 0.000 2.664 344 R HA 0.513 4.853 4.340 0.000 0.000 0.266 344 R C -0.815 175.465 176.300 -0.033 0.000 1.046 344 R CA -0.895 55.187 56.100 -0.030 0.000 0.885 344 R CB 0.931 31.220 30.300 -0.019 0.000 1.254 344 R HN 0.239 nan 8.270 nan 0.000 0.465 345 D N 0.187 120.573 120.400 -0.024 0.000 3.059 345 D HA -0.179 4.461 4.640 0.000 0.000 0.220 345 D C 0.841 177.122 176.300 -0.030 0.000 1.169 345 D CA 2.421 56.408 54.000 -0.023 0.000 0.902 345 D CB -1.145 39.642 40.800 -0.023 0.000 1.116 345 D HN 1.193 nan 8.370 nan 0.000 0.417 346 G N -1.865 106.912 108.800 -0.038 0.000 2.192 346 G HA2 0.268 4.228 3.960 0.000 0.000 0.193 346 G HA3 0.268 4.228 3.960 0.000 0.000 0.193 346 G C 0.570 175.426 174.900 -0.074 0.000 0.999 346 G CA 0.510 45.583 45.100 -0.045 0.000 0.659 346 G HN 1.386 nan 8.290 nan 0.000 0.503 347 G N -1.125 107.622 108.800 -0.088 0.000 2.323 347 G HA2 0.701 4.661 3.960 0.000 0.000 0.291 347 G HA3 0.701 4.661 3.960 0.000 0.000 0.291 347 G C -0.613 174.229 174.900 -0.096 0.000 1.278 347 G CA 0.824 45.851 45.100 -0.120 0.000 0.860 347 G HN 1.801 nan 8.290 nan 0.000 0.504 348 A N -0.496 122.274 122.820 -0.084 0.000 2.303 348 A HA 0.844 5.164 4.320 0.000 0.000 0.317 348 A C 0.221 177.753 177.584 -0.086 0.000 1.149 348 A CA -0.011 51.997 52.037 -0.049 0.000 0.822 348 A CB 1.073 20.101 19.000 0.046 0.000 1.131 348 A HN 1.380 nan 8.150 nan 0.000 0.493 349 S N 0.627 116.274 115.700 -0.089 0.000 2.472 349 S HA 0.625 5.096 4.470 0.000 0.000 0.303 349 S C 0.274 174.769 174.600 -0.174 0.000 1.099 349 S CA -0.218 57.911 58.200 -0.118 0.000 1.077 349 S CB 1.601 64.753 63.200 -0.079 0.000 1.031 349 S HN 1.293 nan 8.310 nan 0.000 0.487 350 A N 4.765 127.430 122.820 -0.258 0.000 2.540 350 A HA 0.416 4.736 4.320 0.000 0.000 0.239 350 A C -1.930 175.533 177.584 -0.202 0.000 1.061 350 A CA -0.796 50.984 52.037 -0.428 0.000 0.758 350 A CB -0.677 17.958 19.000 -0.607 0.000 0.991 350 A HN 0.531 nan 8.150 nan 0.000 0.502 351 P HA 0.046 nan 4.420 nan 0.000 0.271 351 P C 0.631 177.979 177.300 0.081 0.000 1.238 351 P CA 0.291 63.393 63.100 0.004 0.000 0.794 351 P CB 0.545 32.274 31.700 0.049 0.000 0.959 352 S N -2.419 113.317 115.700 0.061 0.000 2.524 352 S HA 0.071 4.541 4.470 0.000 0.000 0.215 352 S C 0.391 175.026 174.600 0.058 0.000 0.986 352 S CA -0.297 57.938 58.200 0.059 0.000 0.911 352 S CB -0.318 62.901 63.200 0.032 0.000 0.805 352 S HN 0.351 nan 8.310 nan 0.000 0.501 353 D N 3.831 124.270 120.400 0.065 0.000 2.372 353 D HA 0.235 4.875 4.640 0.000 0.000 0.243 353 D C -2.663 173.660 176.300 0.039 0.000 1.121 353 D CA -1.242 52.788 54.000 0.050 0.000 0.898 353 D CB 0.366 41.199 40.800 0.055 0.000 1.202 353 D HN 0.116 nan 8.370 nan 0.000 0.428 354 P HA -0.001 nan 4.420 nan 0.000 0.261 354 P C 0.631 177.933 177.300 0.004 0.000 1.165 354 P CA 0.879 63.987 63.100 0.013 0.000 0.759 354 P CB 0.321 32.034 31.700 0.021 0.000 0.772 355 G N 2.201 110.981 108.800 -0.033 0.000 2.542 355 G HA2 -0.290 3.670 3.960 0.000 0.000 0.235 355 G HA3 -0.290 3.670 3.960 0.000 0.000 0.235 355 G C 0.728 175.550 174.900 -0.129 0.000 1.286 355 G CA -0.095 44.982 45.100 -0.038 0.000 0.904 355 G HN 0.456 nan 8.290 nan 0.000 0.577 356 L N 1.703 122.906 121.223 -0.032 0.000 2.201 356 L HA 0.246 4.586 4.340 0.000 0.000 0.212 356 L C 2.430 179.363 176.870 0.106 0.000 1.105 356 L CA 1.553 56.390 54.840 -0.005 0.000 0.775 356 L CB -0.665 41.454 42.059 0.100 0.000 0.913 356 L HN 2.258 nan 8.230 nan 0.000 0.440 357 G N 0.568 109.422 108.800 0.092 0.000 2.182 357 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 357 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 357 G C -0.125 174.827 174.900 0.087 0.000 1.042 357 G CA -0.229 44.936 45.100 0.109 0.000 0.775 357 G HN 0.205 nan 8.290 nan 0.000 0.501 358 L N -0.529 120.741 121.223 0.078 0.000 2.322 358 L HA 0.623 4.963 4.340 0.000 0.000 0.279 358 L C 0.972 177.847 176.870 0.010 0.000 1.036 358 L CA -0.924 53.936 54.840 0.033 0.000 0.807 358 L CB 1.492 43.553 42.059 0.004 0.000 1.226 358 L HN 0.103 nan 8.230 nan 0.000 0.433 359 R N 2.354 122.840 120.500 -0.023 0.000 2.346 359 R HA 0.372 4.712 4.340 0.000 0.000 0.309 359 R C -0.941 175.286 176.300 -0.121 0.000 1.119 359 R CA -0.520 55.556 56.100 -0.040 0.000 1.112 359 R CB 1.160 31.451 30.300 -0.014 0.000 1.132 359 R HN 0.324 nan 8.270 nan 0.000 0.538 360 V N 3.155 122.928 119.914 -0.235 0.000 2.614 360 V HA 0.019 4.139 4.120 0.000 0.000 0.291 360 V C 0.404 176.330 176.094 -0.279 0.000 1.049 360 V CA -0.338 61.699 62.300 -0.439 0.000 1.038 360 V CB 0.977 32.134 31.823 -1.110 0.000 0.980 360 V HN 0.632 nan 8.190 nan 0.000 0.481 361 N N 4.132 122.683 118.700 -0.248 0.000 2.645 361 N HA 0.233 4.973 4.740 0.000 0.000 0.233 361 N C 0.912 176.328 175.510 -0.157 0.000 1.058 361 N CA -0.186 52.774 53.050 -0.150 0.000 0.942 361 N CB 0.733 39.158 38.487 -0.104 0.000 1.210 361 N HN 0.503 nan 8.380 nan 0.000 0.512 362 R N 0.839 121.272 120.500 -0.111 0.000 2.189 362 R HA -0.006 4.334 4.340 0.000 0.000 0.223 362 R C 0.289 176.540 176.300 -0.082 0.000 1.092 362 R CA 1.176 57.230 56.100 -0.076 0.000 0.989 362 R CB 0.336 30.665 30.300 0.049 0.000 0.876 362 R HN 0.359 nan 8.270 nan 0.000 0.457 363 D N -0.568 119.794 120.400 -0.062 0.000 2.333 363 D HA 0.030 4.670 4.640 0.000 0.000 0.208 363 D C 1.118 177.381 176.300 -0.061 0.000 0.984 363 D CA 0.718 54.687 54.000 -0.053 0.000 0.873 363 D CB 0.344 41.127 40.800 -0.027 0.000 0.935 363 D HN 0.271 nan 8.370 nan 0.000 0.521 364 A N 0.373 123.149 122.820 -0.074 0.000 2.239 364 A HA 0.028 4.348 4.320 0.000 0.000 0.209 364 A C 1.848 179.392 177.584 -0.067 0.000 1.171 364 A CA 0.532 52.531 52.037 -0.063 0.000 0.768 364 A CB -0.391 18.571 19.000 -0.063 0.000 0.790 364 A HN 0.226 nan 8.150 nan 0.000 0.478 365 L N -2.374 118.784 121.223 -0.109 0.000 2.672 365 L HA 0.453 4.793 4.340 0.000 0.000 0.236 365 L C 1.146 177.954 176.870 -0.104 0.000 1.092 365 L CA 0.194 54.965 54.840 -0.116 0.000 0.887 365 L CB -0.605 41.307 42.059 -0.245 0.000 1.168 365 L HN 0.383 nan 8.230 nan 0.000 0.502 366 G N 1.047 109.785 108.800 -0.104 0.000 2.819 366 G HA2 -0.261 3.699 3.960 0.000 0.000 0.682 366 G HA3 -0.261 3.699 3.960 0.000 0.000 0.682 366 G C -0.051 174.833 174.900 -0.027 0.000 1.481 366 G CA -0.206 44.867 45.100 -0.044 0.000 0.904 366 G HN 0.167 nan 8.290 nan 0.000 0.563 367 T N 1.989 116.552 114.554 0.015 0.000 2.905 367 T HA 0.397 4.747 4.350 0.000 0.000 0.299 367 T C -1.251 173.521 174.700 0.120 0.000 1.024 367 T CA 0.198 62.329 62.100 0.053 0.000 1.151 367 T CB -0.061 68.829 68.868 0.036 0.000 0.987 367 T HN 0.581 nan 8.240 nan 0.000 0.535 368 P HA 0.064 nan 4.420 nan 0.000 0.267 368 P C 0.918 178.280 177.300 0.103 0.000 1.200 368 P CA -0.325 62.934 63.100 0.264 0.000 0.772 368 P CB 0.440 32.257 31.700 0.194 0.000 0.855 369 V N -1.382 118.580 119.914 0.079 0.000 3.406 369 V HA 0.245 4.365 4.120 0.000 0.000 0.263 369 V C 0.514 176.591 176.094 -0.029 0.000 1.172 369 V CA 1.094 63.413 62.300 0.031 0.000 1.140 369 V CB -0.872 30.980 31.823 0.048 0.000 0.784 369 V HN 0.401 nan 8.190 nan 0.000 0.467 370 K N -0.497 119.860 120.400 -0.071 0.000 2.578 370 K HA 0.644 4.964 4.320 0.000 0.000 0.269 370 K C -1.127 175.299 176.600 -0.290 0.000 0.941 370 K CA 0.023 56.176 56.287 -0.224 0.000 0.847 370 K CB 2.061 34.417 32.500 -0.240 0.000 1.397 370 K HN 0.213 nan 8.250 nan 0.000 0.422 371 T N 2.799 117.070 114.554 -0.471 0.000 2.909 371 T HA 0.752 5.102 4.350 0.000 0.000 0.299 371 T C -1.113 173.205 174.700 -0.638 0.000 1.073 371 T CA -0.426 61.460 62.100 -0.357 0.000 0.999 371 T CB 0.512 69.285 68.868 -0.158 0.000 1.098 371 T HN 0.331 nan 8.240 nan 0.000 0.477 372 F N 0.000 119.927 119.950 -0.039 0.000 2.286 372 F HA 0.000 4.527 4.527 0.000 0.000 0.279 372 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 372 F CB 0.000 38.976 39.000 -0.041 0.000 1.145 372 F HN 0.000 nan 8.300 nan 0.000 0.574