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 3fv9_1_E 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 TFG 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 0.000 176.847 176.870 -0.038 0.000 1.165 1 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 1 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 2 K N 5.029 125.409 120.400 -0.034 0.000 2.371 2 K HA 0.646 4.964 4.320 -0.002 0.000 0.251 2 K C -0.887 175.693 176.600 -0.034 0.000 0.934 2 K CA -0.839 55.428 56.287 -0.033 0.000 0.798 2 K CB 2.452 34.936 32.500 -0.027 0.000 1.204 2 K HN 0.507 nan 8.250 nan 0.000 0.427 3 I N 2.578 123.127 120.570 -0.035 0.000 2.517 3 I HA -0.061 4.108 4.170 -0.002 0.000 0.285 3 I C 1.390 177.492 176.117 -0.024 0.000 1.106 3 I CA 0.478 61.758 61.300 -0.034 0.000 1.402 3 I CB 0.779 38.758 38.000 -0.035 0.000 1.399 3 I HN 0.839 nan 8.210 nan 0.000 0.535 4 T N 2.723 117.264 114.554 -0.022 0.000 2.978 4 T HA 0.211 4.560 4.350 -0.002 0.000 0.248 4 T C 0.644 175.342 174.700 -0.002 0.000 1.018 4 T CA -0.275 61.818 62.100 -0.012 0.000 1.026 4 T CB 0.388 69.248 68.868 -0.014 0.000 1.032 4 T HN 0.571 nan 8.240 nan 0.000 0.485 5 R N 0.159 120.655 120.500 -0.008 0.000 2.535 5 R HA 0.657 4.996 4.340 -0.002 0.000 0.274 5 R C -2.180 174.119 176.300 -0.000 0.000 1.090 5 R CA -0.762 55.341 56.100 0.004 0.000 0.930 5 R CB 1.552 31.846 30.300 -0.011 0.000 1.223 5 R HN 0.266 nan 8.270 nan 0.000 0.441 6 I N 3.298 123.897 120.570 0.049 0.000 2.466 6 I HA 0.327 4.496 4.170 -0.002 0.000 0.289 6 I C -0.930 175.226 176.117 0.064 0.000 1.026 6 I CA -0.855 60.479 61.300 0.056 0.000 1.078 6 I CB 2.141 40.200 38.000 0.098 0.000 1.249 6 I HN 0.433 nan 8.210 nan 0.000 0.429 7 D N 6.907 127.302 120.400 -0.009 0.000 2.278 7 D HA 0.452 5.090 4.640 -0.002 0.000 0.245 7 D C -0.496 175.731 176.300 -0.120 0.000 1.052 7 D CA -0.249 53.689 54.000 -0.103 0.000 0.834 7 D CB 2.484 43.210 40.800 -0.123 0.000 1.194 7 D HN 0.124 nan 8.370 nan 0.000 0.481 8 I N 2.989 123.457 120.570 -0.170 0.000 2.339 8 I HA 0.217 4.386 4.170 -0.002 0.000 0.290 8 I C 0.397 176.383 176.117 -0.218 0.000 0.994 8 I CA -0.496 60.765 61.300 -0.066 0.000 1.191 8 I CB 0.710 38.740 38.000 0.051 0.000 1.343 8 I HN 0.215 nan 8.210 nan 0.000 0.458 9 H N 5.514 124.659 119.070 0.124 0.000 2.529 9 H HA 0.518 5.073 4.556 -0.001 0.000 0.348 9 H C -0.425 174.963 175.328 0.101 0.000 1.152 9 H CA -0.776 55.343 56.048 0.117 0.000 1.202 9 H CB 2.910 32.768 29.762 0.159 0.000 1.562 9 H HN 0.462 nan 8.280 nan 0.000 0.515 10 R N 1.464 122.079 120.500 0.192 0.000 2.534 10 R HA 0.407 4.745 4.340 -0.002 0.000 0.301 10 R C -1.261 175.115 176.300 0.125 0.000 0.961 10 R CA -0.394 55.789 56.100 0.137 0.000 0.871 10 R CB 1.844 32.201 30.300 0.094 0.000 1.170 10 R HN 0.727 nan 8.270 nan 0.000 0.446 11 T N 1.761 116.381 114.554 0.111 0.000 2.932 11 T HA 0.157 4.505 4.350 -0.002 0.000 0.318 11 T C -1.676 173.075 174.700 0.084 0.000 1.265 11 T CA -0.700 61.453 62.100 0.088 0.000 1.036 11 T CB 1.594 70.508 68.868 0.075 0.000 1.209 11 T HN 0.701 nan 8.240 nan 0.000 0.484 12 D N 2.593 123.035 120.400 0.070 0.000 2.264 12 D HA 0.472 5.111 4.640 -0.002 0.000 0.250 12 D C -0.388 175.959 176.300 0.078 0.000 1.113 12 D CA -0.299 53.744 54.000 0.071 0.000 0.871 12 D CB 0.529 41.358 40.800 0.049 0.000 1.167 12 D HN 0.418 nan 8.370 nan 0.000 0.447 13 L N 5.564 126.855 121.223 0.115 0.000 2.277 13 L HA 0.445 4.783 4.340 -0.002 0.000 0.284 13 L C -2.202 174.749 176.870 0.135 0.000 1.028 13 L CA -2.102 52.822 54.840 0.140 0.000 0.835 13 L CB 1.374 43.551 42.059 0.198 0.000 1.215 13 L HN 0.281 nan 8.230 nan 0.000 0.425 14 P HA 0.084 nan 4.420 nan 0.000 0.276 14 P C -0.112 177.236 177.300 0.080 0.000 1.230 14 P CA -0.299 62.828 63.100 0.045 0.000 0.776 14 P CB 0.886 32.608 31.700 0.035 0.000 0.888 15 V N 4.242 124.176 119.914 0.033 0.000 2.788 15 V HA -0.008 4.111 4.120 -0.002 0.000 0.307 15 V C 1.135 177.288 176.094 0.099 0.000 1.069 15 V CA 0.352 62.717 62.300 0.107 0.000 1.173 15 V CB -0.270 31.569 31.823 0.027 0.000 0.925 15 V HN 0.505 nan 8.190 nan 0.000 0.492 16 R N 2.966 123.542 120.500 0.127 0.000 2.255 16 R HA 0.550 4.889 4.340 -0.002 0.000 0.326 16 R C 0.521 176.864 176.300 0.072 0.000 0.986 16 R CA 0.692 56.840 56.100 0.079 0.000 0.847 16 R CB 0.783 31.122 30.300 0.065 0.000 1.111 16 R HN 1.159 nan 8.270 nan 0.000 0.452 17 G N 2.436 111.263 108.800 0.045 0.000 2.750 17 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.228 17 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.228 17 G C 0.030 174.941 174.900 0.019 0.000 1.367 17 G CA -0.615 44.502 45.100 0.027 0.000 0.871 17 G HN 0.911 nan 8.290 nan 0.000 0.560 18 G N -0.713 108.079 108.800 -0.013 0.000 2.321 18 G HA2 0.562 4.521 3.960 -0.002 0.000 0.237 18 G HA3 0.562 4.521 3.960 -0.002 0.000 0.237 18 G C 0.902 175.777 174.900 -0.041 0.000 1.282 18 G CA 0.780 45.857 45.100 -0.039 0.000 0.886 18 G HN 2.129 nan 8.290 nan 0.000 0.528 19 V N 1.448 121.335 119.914 -0.044 0.000 2.872 19 V HA 0.207 4.326 4.120 -0.002 0.000 0.307 19 V C 0.075 176.180 176.094 0.018 0.000 1.072 19 V CA -1.032 61.241 62.300 -0.045 0.000 1.148 19 V CB 0.006 31.649 31.823 -0.299 0.000 0.954 19 V HN 0.475 nan 8.190 nan 0.000 0.490 20 Y N 3.436 123.813 120.300 0.129 0.000 2.425 20 Y HA 0.460 5.008 4.550 -0.003 0.000 0.331 20 Y C 1.133 177.191 175.900 0.263 0.000 1.157 20 Y CA 0.175 58.420 58.100 0.243 0.000 1.372 20 Y CB 0.798 39.516 38.460 0.430 0.000 1.253 20 Y HN 0.622 nan 8.280 nan 0.000 0.536 21 R N 5.160 125.848 120.500 0.313 0.000 2.371 21 R HA 0.442 4.781 4.340 -0.002 0.000 0.312 21 R C -1.181 175.299 176.300 0.300 0.000 0.980 21 R CA -0.519 55.739 56.100 0.265 0.000 0.867 21 R CB 0.923 31.297 30.300 0.123 0.000 1.163 21 R HN 0.576 nan 8.270 nan 0.000 0.492 22 L N 1.042 122.497 121.223 0.387 0.000 2.416 22 L HA 0.436 4.774 4.340 -0.002 0.000 0.263 22 L C 0.797 177.787 176.870 0.201 0.000 1.065 22 L CA -0.935 54.088 54.840 0.304 0.000 0.798 22 L CB 1.277 43.567 42.059 0.385 0.000 1.267 22 L HN 0.588 nan 8.230 nan 0.000 0.467 23 S N -0.517 115.268 115.700 0.141 0.000 2.566 23 S HA 0.317 4.786 4.470 -0.002 0.000 0.280 23 S C 0.980 175.629 174.600 0.083 0.000 1.343 23 S CA -0.026 58.223 58.200 0.082 0.000 1.036 23 S CB 0.884 64.103 63.200 0.032 0.000 0.866 23 S HN 1.095 nan 8.310 nan 0.000 0.526 24 G N 0.820 109.653 108.800 0.054 0.000 2.143 24 G HA2 0.179 4.138 3.960 -0.002 0.000 0.249 24 G HA3 0.179 4.138 3.960 -0.002 0.000 0.249 24 G C 1.002 175.930 174.900 0.047 0.000 0.981 24 G CA 0.291 45.419 45.100 0.046 0.000 0.665 24 G HN 2.393 nan 8.290 nan 0.000 0.528 25 G N -1.025 107.809 108.800 0.056 0.000 2.176 25 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.252 25 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.252 25 G C 0.268 175.187 174.900 0.031 0.000 1.024 25 G CA 0.841 45.968 45.100 0.045 0.000 0.755 25 G HN 1.029 nan 8.290 nan 0.000 0.507 26 R N 0.377 120.913 120.500 0.059 0.000 2.298 26 R HA 0.502 4.840 4.340 -0.002 0.000 0.310 26 R C 0.196 176.463 176.300 -0.055 0.000 1.068 26 R CA 0.068 56.157 56.100 -0.019 0.000 0.957 26 R CB 0.815 31.190 30.300 0.125 0.000 1.003 26 R HN 0.498 nan 8.270 nan 0.000 0.454 27 E N 2.053 122.075 120.200 -0.296 0.000 2.312 27 E HA 0.335 4.683 4.350 -0.002 0.000 0.267 27 E C -1.421 174.876 176.600 -0.506 0.000 0.894 27 E CA -0.844 55.434 56.400 -0.202 0.000 0.773 27 E CB 2.082 31.777 29.700 -0.009 0.000 1.241 27 E HN 0.409 nan 8.360 nan 0.000 0.432 28 Y N 0.898 121.109 120.300 -0.148 0.000 2.322 28 Y HA 0.262 4.811 4.550 -0.002 0.000 0.324 28 Y C 0.442 176.087 175.900 -0.426 0.000 1.027 28 Y CA -0.567 57.387 58.100 -0.243 0.000 1.179 28 Y CB 1.202 39.458 38.460 -0.340 0.000 1.136 28 Y HN 0.630 nan 8.280 nan 0.000 0.449 29 H N 0.673 119.641 119.070 -0.171 0.000 2.740 29 H HA 0.324 4.879 4.556 -0.002 0.000 0.265 29 H C 0.104 175.259 175.328 -0.288 0.000 0.978 29 H CA 0.238 56.178 56.048 -0.180 0.000 1.198 29 H CB 1.477 31.174 29.762 -0.109 0.000 1.467 29 H HN 0.454 nan 8.280 nan 0.000 0.511 30 S N -0.264 115.220 115.700 -0.360 0.000 2.565 30 S HA 0.386 4.855 4.470 -0.002 0.000 0.274 30 S C -2.141 172.173 174.600 -0.476 0.000 1.144 30 S CA -0.611 57.358 58.200 -0.385 0.000 0.849 30 S CB 0.840 63.967 63.200 -0.123 0.000 1.103 30 S HN 0.156 nan 8.310 nan 0.000 0.455 31 Y N 1.629 121.935 120.300 0.010 0.000 2.341 31 Y HA 0.402 4.951 4.550 -0.002 0.000 0.338 31 Y C -0.040 175.875 175.900 0.025 0.000 0.965 31 Y CA -0.913 57.184 58.100 -0.004 0.000 1.108 31 Y CB 1.280 39.728 38.460 -0.020 0.000 1.180 31 Y HN 0.552 nan 8.280 nan 0.000 0.458 32 D N 3.175 123.683 120.400 0.181 0.000 2.393 32 D HA 0.400 5.039 4.640 -0.002 0.000 0.232 32 D C -0.626 175.752 176.300 0.131 0.000 1.192 32 D CA 0.055 54.133 54.000 0.131 0.000 0.882 32 D CB 0.639 41.505 40.800 0.111 0.000 1.038 32 D HN 0.657 nan 8.370 nan 0.000 0.499 33 A N 3.275 126.169 122.820 0.123 0.000 2.306 33 A HA 0.586 4.905 4.320 -0.002 0.000 0.314 33 A C 0.091 177.745 177.584 0.117 0.000 1.164 33 A CA -0.521 51.584 52.037 0.114 0.000 0.822 33 A CB 0.843 19.906 19.000 0.106 0.000 1.130 33 A HN 0.466 nan 8.150 nan 0.000 0.496 34 T N 3.724 118.350 114.554 0.120 0.000 2.770 34 T HA 0.511 4.860 4.350 -0.002 0.000 0.283 34 T C -0.364 174.438 174.700 0.170 0.000 0.988 34 T CA -0.140 62.043 62.100 0.138 0.000 0.957 34 T CB 0.376 69.312 68.868 0.113 0.000 0.930 34 T HN 0.406 nan 8.240 nan 0.000 0.443 35 I N 3.836 124.545 120.570 0.232 0.000 2.406 35 I HA 0.453 4.622 4.170 -0.002 0.000 0.290 35 I C -0.191 176.176 176.117 0.417 0.000 0.999 35 I CA -0.936 60.544 61.300 0.299 0.000 1.124 35 I CB 1.622 39.781 38.000 0.265 0.000 1.289 35 I HN 0.315 nan 8.210 nan 0.000 0.441 36 V N 5.279 125.408 119.914 0.358 0.000 2.513 36 V HA 0.516 4.635 4.120 -0.002 0.000 0.299 36 V C 0.276 176.466 176.094 0.160 0.000 1.035 36 V CA -0.492 61.969 62.300 0.268 0.000 0.889 36 V CB 2.081 33.995 31.823 0.151 0.000 0.988 36 V HN 0.914 nan 8.190 nan 0.000 0.440 37 S N 5.170 120.822 115.700 -0.079 0.000 2.501 37 S HA 0.823 5.292 4.470 -0.002 0.000 0.301 37 S C -0.887 173.526 174.600 -0.312 0.000 1.096 37 S CA -0.710 57.121 58.200 -0.615 0.000 1.063 37 S CB 1.664 64.116 63.200 -1.246 0.000 1.042 37 S HN 0.495 nan 8.310 nan 0.000 0.494 38 I N 1.741 122.117 120.570 -0.325 0.000 2.466 38 I HA 0.419 4.587 4.170 -0.002 0.000 0.289 38 I C -0.327 175.684 176.117 -0.176 0.000 1.026 38 I CA -0.500 60.697 61.300 -0.171 0.000 1.078 38 I CB 2.061 40.003 38.000 -0.097 0.000 1.249 38 I HN 0.713 nan 8.210 nan 0.000 0.429 39 E N 3.730 123.859 120.200 -0.118 0.000 2.207 39 E HA 0.504 4.853 4.350 -0.002 0.000 0.270 39 E C -0.529 176.036 176.600 -0.058 0.000 0.927 39 E CA -0.708 55.638 56.400 -0.090 0.000 0.799 39 E CB 2.360 32.017 29.700 -0.070 0.000 1.172 39 E HN 0.643 nan 8.360 nan 0.000 0.404 40 T N -2.013 112.512 114.554 -0.047 0.000 2.949 40 T HA 0.120 4.468 4.350 -0.002 0.000 0.287 40 T C 0.830 175.514 174.700 -0.026 0.000 1.034 40 T CA -0.771 61.307 62.100 -0.036 0.000 1.018 40 T CB 1.108 69.955 68.868 -0.036 0.000 1.135 40 T HN 0.512 nan 8.240 nan 0.000 0.532 41 D N 0.225 120.611 120.400 -0.023 0.000 2.263 41 D HA -0.137 4.502 4.640 -0.002 0.000 0.208 41 D C 1.643 177.935 176.300 -0.014 0.000 0.971 41 D CA 1.575 55.565 54.000 -0.017 0.000 0.867 41 D CB -0.900 39.891 40.800 -0.017 0.000 0.929 41 D HN 0.734 nan 8.370 nan 0.000 0.492 42 T N -4.422 110.122 114.554 -0.016 0.000 3.144 42 T HA 0.419 4.768 4.350 -0.002 0.000 0.249 42 T C 1.592 176.287 174.700 -0.009 0.000 1.089 42 T CA 0.227 62.319 62.100 -0.012 0.000 0.989 42 T CB -0.116 68.744 68.868 -0.014 0.000 0.992 42 T HN 0.370 nan 8.240 nan 0.000 0.540 43 G N 1.361 110.155 108.800 -0.011 0.000 2.147 43 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.244 43 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.244 43 G C -0.148 174.748 174.900 -0.005 0.000 1.005 43 G CA -0.008 45.088 45.100 -0.006 0.000 0.713 43 G HN 0.630 nan 8.290 nan 0.000 0.515 44 L N 1.029 122.243 121.223 -0.015 0.000 2.305 44 L HA 0.538 4.877 4.340 -0.002 0.000 0.281 44 L C 0.451 177.297 176.870 -0.041 0.000 1.085 44 L CA -0.316 54.515 54.840 -0.015 0.000 0.813 44 L CB 1.475 43.524 42.059 -0.016 0.000 1.157 44 L HN 0.123 nan 8.230 nan 0.000 0.436 45 T N 1.845 116.374 114.554 -0.041 0.000 2.779 45 T HA 0.562 4.911 4.350 -0.002 0.000 0.280 45 T C 0.202 174.814 174.700 -0.147 0.000 0.987 45 T CA -0.579 61.438 62.100 -0.137 0.000 0.966 45 T CB 1.677 70.462 68.868 -0.137 0.000 0.933 45 T HN 0.740 nan 8.240 nan 0.000 0.442 46 G N 1.577 110.232 108.800 -0.242 0.000 2.432 46 G HA2 0.651 4.610 3.960 -0.002 0.000 0.331 46 G HA3 0.651 4.610 3.960 -0.002 0.000 0.331 46 G C -1.746 172.975 174.900 -0.298 0.000 1.170 46 G CA -0.824 44.196 45.100 -0.134 0.000 0.943 46 G HN 0.654 nan 8.290 nan 0.000 0.483 47 W N -0.221 121.117 121.300 0.062 0.000 2.761 47 W HA 0.669 5.329 4.660 -0.000 0.000 0.340 47 W C 0.252 176.816 176.519 0.075 0.000 1.072 47 W CA -0.551 56.834 57.345 0.067 0.000 1.215 47 W CB 3.045 32.534 29.460 0.049 0.000 1.420 47 W HN 0.831 nan 8.180 nan 0.000 0.519 48 G N 1.298 110.306 108.800 0.346 0.000 2.746 48 G HA2 0.523 4.481 3.960 -0.002 0.000 0.297 48 G HA3 0.523 4.481 3.960 -0.002 0.000 0.297 48 G C -2.172 172.864 174.900 0.227 0.000 1.426 48 G CA -0.708 44.533 45.100 0.236 0.000 0.989 48 G HN 0.389 nan 8.290 nan 0.000 0.520 49 E N 0.099 120.401 120.200 0.171 0.000 2.238 49 E HA 0.656 5.005 4.350 -0.002 0.000 0.267 49 E C -1.217 175.453 176.600 0.117 0.000 0.887 49 E CA -0.759 55.728 56.400 0.144 0.000 0.769 49 E CB 1.993 31.762 29.700 0.116 0.000 1.187 49 E HN 0.362 nan 8.360 nan 0.000 0.416 50 S N 2.604 118.372 115.700 0.113 0.000 2.733 50 S HA 0.421 4.889 4.470 -0.002 0.000 0.294 50 S C -1.467 173.189 174.600 0.092 0.000 1.149 50 S CA -0.466 57.793 58.200 0.098 0.000 1.034 50 S CB 1.386 64.648 63.200 0.102 0.000 1.015 50 S HN 0.452 nan 8.310 nan 0.000 0.486 51 T N 6.946 121.546 114.554 0.078 0.000 3.009 51 T HA 0.417 4.766 4.350 -0.002 0.000 0.346 51 T C -2.880 171.870 174.700 0.085 0.000 1.092 51 T CA -0.968 61.180 62.100 0.079 0.000 1.080 51 T CB 1.404 70.304 68.868 0.054 0.000 1.037 51 T HN 0.330 nan 8.240 nan 0.000 0.487 52 P HA 0.125 nan 4.420 nan 0.000 0.267 52 P C -0.444 176.967 177.300 0.184 0.000 1.200 52 P CA -0.498 62.704 63.100 0.170 0.000 0.772 52 P CB 0.344 32.158 31.700 0.191 0.000 0.855 53 F N 3.815 123.767 119.950 0.004 0.000 2.541 53 F HA 0.351 4.876 4.527 -0.003 0.000 0.347 53 F C 1.364 177.273 175.800 0.181 0.000 1.242 53 F CA 1.014 58.959 58.000 -0.093 0.000 1.123 53 F CB -1.034 37.668 39.000 -0.496 0.000 1.354 53 F HN 0.631 nan 8.300 nan 0.000 0.621 54 G N 3.631 112.516 108.800 0.141 0.000 2.581 54 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.291 54 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.291 54 G C 0.665 175.749 174.900 0.306 0.000 1.277 54 G CA 0.332 45.616 45.100 0.307 0.000 0.959 54 G HN 1.296 nan 8.290 nan 0.000 0.554 55 S N -2.169 113.699 115.700 0.280 0.000 2.701 55 S HA 0.398 4.866 4.470 -0.002 0.000 0.242 55 S C 1.308 176.028 174.600 0.200 0.000 1.025 55 S CA 1.138 59.470 58.200 0.220 0.000 1.016 55 S CB 0.509 63.779 63.200 0.115 0.000 0.977 55 S HN 1.890 nan 8.310 nan 0.000 0.546 56 T N -2.675 112.052 114.554 0.290 0.000 3.043 56 T HA 0.235 4.584 4.350 -0.002 0.000 0.272 56 T C 1.101 175.992 174.700 0.319 0.000 0.990 56 T CA -0.164 62.085 62.100 0.248 0.000 0.897 56 T CB -0.498 68.489 68.868 0.198 0.000 1.111 56 T HN 0.275 nan 8.240 nan 0.000 0.529 57 Y N 3.590 124.065 120.300 0.291 0.000 2.130 57 Y HA 0.326 4.875 4.550 -0.001 0.000 0.287 57 Y C 0.635 176.614 175.900 0.132 0.000 1.124 57 Y CA 0.472 58.707 58.100 0.226 0.000 1.118 57 Y CB 0.021 38.621 38.460 0.232 0.000 0.994 57 Y HN 0.457 nan 8.280 nan 0.000 0.497 58 I N -2.860 117.668 120.570 -0.068 0.000 3.457 58 I HA 0.702 4.871 4.170 -0.002 0.000 0.307 58 I C -0.289 175.847 176.117 0.031 0.000 1.138 58 I CA -1.482 59.743 61.300 -0.126 0.000 0.974 58 I CB 1.501 39.394 38.000 -0.178 0.000 1.324 58 I HN -0.102 nan 8.210 nan 0.000 0.485 59 A N 1.752 124.579 122.820 0.010 0.000 2.981 59 A HA 0.743 5.062 4.320 -0.002 0.000 0.280 59 A C 0.125 177.745 177.584 0.060 0.000 1.743 59 A CA 0.363 52.421 52.037 0.033 0.000 1.430 59 A CB -1.615 17.383 19.000 -0.003 0.000 1.085 59 A HN 1.169 nan 8.150 nan 0.000 0.597 60 A N 2.202 125.106 122.820 0.139 0.000 2.594 60 A HA 0.750 5.069 4.320 -0.002 0.000 0.296 60 A C -0.828 176.927 177.584 0.285 0.000 1.061 60 A CA -0.381 51.761 52.037 0.176 0.000 0.689 60 A CB 0.787 19.869 19.000 0.137 0.000 1.280 60 A HN 1.616 nan 8.150 nan 0.000 0.406 61 H N -1.489 117.644 119.070 0.105 0.000 3.046 61 H HA 0.760 5.314 4.556 -0.002 0.000 0.361 61 H C 0.672 176.065 175.328 0.108 0.000 1.235 61 H CA -0.256 55.860 56.048 0.112 0.000 1.146 61 H CB 1.476 31.295 29.762 0.096 0.000 1.859 61 H HN 1.017 nan 8.280 nan 0.000 0.548 62 A N 1.995 124.844 122.820 0.049 0.000 1.892 62 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 62 A C 2.348 179.865 177.584 -0.112 0.000 1.188 62 A CA 2.193 54.230 52.037 0.000 0.000 0.631 62 A CB -1.626 17.422 19.000 0.080 0.000 0.822 62 A HN 0.980 nan 8.150 nan 0.000 0.447 63 G N -0.983 107.727 108.800 -0.151 0.000 2.432 63 G HA2 0.025 3.984 3.960 -0.002 0.000 0.219 63 G HA3 0.025 3.984 3.960 -0.002 0.000 0.219 63 G C 1.463 176.175 174.900 -0.314 0.000 1.135 63 G CA 1.301 46.322 45.100 -0.132 0.000 0.767 63 G HN 0.753 nan 8.290 nan 0.000 0.550 64 G N 0.185 108.439 108.800 -0.910 0.000 2.403 64 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.216 64 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.216 64 G C 1.835 176.658 174.900 -0.128 0.000 1.154 64 G CA 1.631 46.461 45.100 -0.449 0.000 0.784 64 G HN 0.364 nan 8.290 nan 0.000 0.538 65 T N 0.904 115.382 114.554 -0.127 0.000 2.652 65 T HA -0.133 4.215 4.350 -0.002 0.000 0.267 65 T C 2.465 177.168 174.700 0.005 0.000 1.039 65 T CA 1.315 63.410 62.100 -0.008 0.000 1.153 65 T CB -0.167 68.710 68.868 0.016 0.000 0.863 65 T HN 0.251 nan 8.240 nan 0.000 0.428 66 R N 0.812 121.308 120.500 -0.008 0.000 2.092 66 R HA 0.130 4.469 4.340 -0.002 0.000 0.231 66 R C 2.848 179.162 176.300 0.023 0.000 1.119 66 R CA 1.067 57.182 56.100 0.025 0.000 0.970 66 R CB -0.426 29.894 30.300 0.033 0.000 0.864 66 R HN 0.372 nan 8.270 nan 0.000 0.440 67 A N 1.270 124.090 122.820 -0.000 0.000 1.933 67 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 67 A C 2.335 179.901 177.584 -0.029 0.000 1.175 67 A CA 1.630 53.669 52.037 0.003 0.000 0.628 67 A CB -0.494 18.514 19.000 0.014 0.000 0.814 67 A HN 0.381 nan 8.150 nan 0.000 0.444 68 A N -0.311 122.481 122.820 -0.047 0.000 1.930 68 A HA 0.037 4.356 4.320 -0.002 0.000 0.217 68 A C 2.086 179.612 177.584 -0.098 0.000 1.175 68 A CA 1.287 53.252 52.037 -0.120 0.000 0.627 68 A CB -0.558 18.385 19.000 -0.095 0.000 0.815 68 A HN 0.458 nan 8.150 nan 0.000 0.443 69 L N -0.316 120.881 121.223 -0.043 0.000 2.187 69 L HA -0.182 4.157 4.340 -0.002 0.000 0.213 69 L C 2.435 179.240 176.870 -0.108 0.000 1.100 69 L CA 1.016 55.824 54.840 -0.053 0.000 0.765 69 L CB -0.482 41.592 42.059 0.025 0.000 0.904 69 L HN 0.345 nan 8.230 nan 0.000 0.437 70 E N 0.178 120.368 120.200 -0.016 0.000 2.160 70 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 70 E C 2.214 178.726 176.600 -0.146 0.000 0.991 70 E CA 1.227 57.644 56.400 0.029 0.000 0.810 70 E CB -0.060 29.693 29.700 0.088 0.000 0.742 70 E HN 0.557 nan 8.360 nan 0.000 0.466 71 L N -0.394 120.734 121.223 -0.159 0.000 2.221 71 L HA 0.023 4.361 4.340 -0.002 0.000 0.202 71 L C 2.523 179.255 176.870 -0.230 0.000 1.074 71 L CA 0.352 55.085 54.840 -0.178 0.000 0.795 71 L CB -0.329 41.638 42.059 -0.154 0.000 0.960 71 L HN 0.066 nan 8.230 nan 0.000 0.458 72 L N 0.078 121.164 121.223 -0.228 0.000 2.072 72 L HA -0.082 4.257 4.340 -0.002 0.000 0.205 72 L C 2.927 179.640 176.870 -0.262 0.000 1.079 72 L CA 1.052 55.766 54.840 -0.210 0.000 0.752 72 L CB -0.658 41.307 42.059 -0.156 0.000 0.906 72 L HN 0.204 nan 8.230 nan 0.000 0.436 73 A N 0.964 123.552 122.820 -0.386 0.000 1.858 73 A HA -0.118 4.200 4.320 -0.002 0.000 0.216 73 A C -0.087 177.193 177.584 -0.506 0.000 1.190 73 A CA 1.722 53.481 52.037 -0.463 0.000 0.617 73 A CB -1.924 16.707 19.000 -0.614 0.000 0.827 73 A HN 0.289 nan 8.150 nan 0.000 0.443 74 P HA -0.099 nan 4.420 nan 0.000 0.220 74 P C 1.427 178.606 177.300 -0.200 0.000 1.148 74 P CA 1.733 64.608 63.100 -0.375 0.000 0.803 74 P CB -0.173 31.341 31.700 -0.311 0.000 0.782 75 A N 0.606 123.303 122.820 -0.206 0.000 1.969 75 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 75 A C 2.058 179.578 177.584 -0.106 0.000 1.169 75 A CA 1.430 53.385 52.037 -0.137 0.000 0.635 75 A CB -1.338 17.578 19.000 -0.140 0.000 0.810 75 A HN 0.397 nan 8.150 nan 0.000 0.445 76 I N -3.372 117.131 120.570 -0.112 0.000 3.956 76 I HA 0.335 4.504 4.170 -0.002 0.000 0.333 76 I C -0.098 175.982 176.117 -0.061 0.000 1.302 76 I CA -0.462 60.793 61.300 -0.076 0.000 1.122 76 I CB -0.053 37.909 38.000 -0.062 0.000 1.013 76 I HN -0.038 nan 8.210 nan 0.000 0.405 77 L N 3.149 124.333 121.223 -0.065 0.000 2.525 77 L HA 0.169 4.507 4.340 -0.002 0.000 0.278 77 L C 1.535 178.385 176.870 -0.033 0.000 1.218 77 L CA 1.290 56.107 54.840 -0.039 0.000 0.878 77 L CB 0.208 42.253 42.059 -0.024 0.000 1.127 77 L HN 0.623 nan 8.230 nan 0.000 0.492 78 G N 2.641 111.425 108.800 -0.027 0.000 2.184 78 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.264 78 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.264 78 G C 0.314 175.195 174.900 -0.032 0.000 0.975 78 G CA 0.109 45.193 45.100 -0.027 0.000 0.642 78 G HN 0.484 nan 8.290 nan 0.000 0.536 79 M N 0.601 120.179 119.600 -0.037 0.000 2.247 79 M HA 0.312 4.791 4.480 -0.002 0.000 0.326 79 M C 0.213 176.486 176.300 -0.045 0.000 1.134 79 M CA -0.479 54.797 55.300 -0.040 0.000 1.136 79 M CB 0.504 33.080 32.600 -0.040 0.000 1.454 79 M HN 0.123 nan 8.290 nan 0.000 0.467 80 D N 3.238 123.607 120.400 -0.052 0.000 2.339 80 D HA 0.131 4.770 4.640 -0.002 0.000 0.256 80 D C -1.672 174.581 176.300 -0.078 0.000 1.214 80 D CA -1.935 52.027 54.000 -0.063 0.000 0.877 80 D CB 0.984 41.743 40.800 -0.068 0.000 1.111 80 D HN 0.240 nan 8.370 nan 0.000 0.478 81 P HA -0.079 nan 4.420 nan 0.000 0.230 81 P C 0.786 177.991 177.300 -0.157 0.000 1.158 81 P CA 0.568 63.612 63.100 -0.094 0.000 0.769 81 P CB 0.355 32.009 31.700 -0.077 0.000 0.807 82 R N -0.328 120.075 120.500 -0.163 0.000 2.275 82 R HA 0.065 4.403 4.340 -0.002 0.000 0.199 82 R C 1.203 177.348 176.300 -0.258 0.000 0.989 82 R CA 0.437 56.404 56.100 -0.222 0.000 1.016 82 R CB -0.232 29.971 30.300 -0.162 0.000 0.918 82 R HN 0.371 nan 8.270 nan 0.000 0.473 83 Q N 1.501 121.172 119.800 -0.214 0.000 3.006 83 Q HA 0.029 4.367 4.340 -0.002 0.000 0.260 83 Q C 0.579 176.432 176.000 -0.245 0.000 1.356 83 Q CA -0.216 55.433 55.803 -0.257 0.000 1.070 83 Q CB 0.384 29.025 28.738 -0.162 0.000 1.507 83 Q HN 0.547 nan 8.270 nan 0.000 0.568 84 H N -0.139 118.826 119.070 -0.174 0.000 2.352 84 H HA -0.151 4.404 4.556 -0.002 0.000 0.299 84 H C 0.257 175.646 175.328 0.101 0.000 1.097 84 H CA 1.206 57.207 56.048 -0.078 0.000 1.311 84 H CB 0.269 29.949 29.762 -0.137 0.000 1.377 84 H HN 0.348 nan 8.280 nan 0.000 0.504 85 D N 0.752 121.125 120.400 -0.046 0.000 2.144 85 D HA -0.068 4.571 4.640 -0.002 0.000 0.200 85 D C 2.423 178.808 176.300 0.141 0.000 0.978 85 D CA 0.590 54.664 54.000 0.123 0.000 0.833 85 D CB -0.023 40.793 40.800 0.026 0.000 0.961 85 D HN 0.275 nan 8.370 nan 0.000 0.470 86 R N 0.315 120.829 120.500 0.024 0.000 2.115 86 R HA 0.076 4.414 4.340 -0.002 0.000 0.226 86 R C 2.490 178.822 176.300 0.053 0.000 1.100 86 R CA 0.206 56.323 56.100 0.027 0.000 0.980 86 R CB -0.620 29.663 30.300 -0.028 0.000 0.875 86 R HN 0.318 nan 8.270 nan 0.000 0.445 87 I N -0.145 120.466 120.570 0.068 0.000 2.252 87 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 87 I C 2.500 178.702 176.117 0.141 0.000 1.102 87 I CA 1.087 62.435 61.300 0.079 0.000 1.385 87 I CB -0.341 37.707 38.000 0.080 0.000 1.064 87 I HN 0.268 nan 8.210 nan 0.000 0.414 88 W N 2.481 123.807 121.300 0.043 0.000 2.317 88 W HA -0.272 4.386 4.660 -0.002 0.000 0.318 88 W C 2.045 178.583 176.519 0.031 0.000 1.227 88 W CA 1.945 59.325 57.345 0.059 0.000 1.269 88 W CB -0.268 29.250 29.460 0.098 0.000 1.155 88 W HN 0.227 nan 8.180 nan 0.000 0.484 89 D N -0.046 120.445 120.400 0.152 0.000 2.123 89 D HA -0.213 4.425 4.640 -0.002 0.000 0.196 89 D C 2.018 178.283 176.300 -0.059 0.000 0.992 89 D CA 1.740 55.760 54.000 0.034 0.000 0.833 89 D CB -0.520 40.324 40.800 0.073 0.000 0.954 89 D HN 0.083 nan 8.370 nan 0.000 0.455 90 R N 0.484 120.956 120.500 -0.046 0.000 2.091 90 R HA -0.036 4.302 4.340 -0.002 0.000 0.238 90 R C 2.278 178.504 176.300 -0.124 0.000 1.136 90 R CA 1.216 57.273 56.100 -0.071 0.000 0.959 90 R CB -0.423 29.846 30.300 -0.053 0.000 0.856 90 R HN 0.168 nan 8.270 nan 0.000 0.437 91 M N -0.407 119.088 119.600 -0.175 0.000 2.099 91 M HA -0.121 4.358 4.480 -0.002 0.000 0.262 91 M C 2.345 178.473 176.300 -0.287 0.000 1.067 91 M CA 1.816 56.971 55.300 -0.243 0.000 1.124 91 M CB -0.315 32.104 32.600 -0.301 0.000 1.353 91 M HN 0.107 nan 8.290 nan 0.000 0.410 92 R N 0.458 120.732 120.500 -0.377 0.000 2.103 92 R HA -0.165 4.174 4.340 -0.002 0.000 0.242 92 R C 1.595 177.800 176.300 -0.158 0.000 1.142 92 R CA 1.521 57.445 56.100 -0.293 0.000 0.960 92 R CB -0.475 29.662 30.300 -0.272 0.000 0.858 92 R HN 0.384 nan 8.270 nan 0.000 0.439 93 D N -0.804 119.520 120.400 -0.126 0.000 2.269 93 D HA -0.065 4.574 4.640 -0.002 0.000 0.208 93 D C 1.506 177.753 176.300 -0.087 0.000 0.963 93 D CA 1.150 55.100 54.000 -0.084 0.000 0.864 93 D CB 0.014 40.776 40.800 -0.064 0.000 0.936 93 D HN 0.222 nan 8.370 nan 0.000 0.505 94 T N 0.019 114.506 114.554 -0.112 0.000 2.939 94 T HA 0.098 4.447 4.350 -0.002 0.000 0.254 94 T C 0.616 175.245 174.700 -0.118 0.000 1.041 94 T CA 0.195 62.228 62.100 -0.112 0.000 1.142 94 T CB 0.509 69.299 68.868 -0.130 0.000 0.874 94 T HN -0.032 nan 8.240 nan 0.000 0.452 95 L N 0.836 121.980 121.223 -0.132 0.000 2.614 95 L HA 0.476 4.814 4.340 -0.002 0.000 0.264 95 L C -1.037 175.784 176.870 -0.082 0.000 0.940 95 L CA -0.771 53.990 54.840 -0.132 0.000 0.903 95 L CB 1.685 43.618 42.059 -0.210 0.000 1.306 95 L HN -0.212 nan 8.230 nan 0.000 0.410 96 K N 3.312 123.702 120.400 -0.018 0.000 2.326 96 K HA 0.591 4.910 4.320 -0.002 0.000 0.275 96 K C 0.837 177.524 176.600 0.144 0.000 1.018 96 K CA 1.017 57.320 56.287 0.026 0.000 0.962 96 K CB 0.530 33.047 32.500 0.029 0.000 0.953 96 K HN 1.011 nan 8.250 nan 0.000 0.475 97 G N 2.507 111.351 108.800 0.074 0.000 2.566 97 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.280 97 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.280 97 G C -0.514 174.470 174.900 0.141 0.000 1.225 97 G CA 0.447 45.588 45.100 0.068 0.000 0.966 97 G HN 1.063 nan 8.290 nan 0.000 0.560 98 H N -0.885 118.181 119.070 -0.007 0.000 2.692 98 H HA -0.150 4.405 4.556 -0.002 0.000 0.316 98 H C 1.720 177.047 175.328 -0.002 0.000 1.176 98 H CA 1.273 57.318 56.048 -0.004 0.000 1.142 98 H CB -1.146 28.601 29.762 -0.024 0.000 1.475 98 H HN 0.648 nan 8.280 nan 0.000 0.423 99 R N 0.627 121.179 120.500 0.086 0.000 2.152 99 R HA -0.123 4.215 4.340 -0.002 0.000 0.232 99 R C 1.910 178.288 176.300 0.130 0.000 1.117 99 R CA 1.414 57.587 56.100 0.121 0.000 0.981 99 R CB -0.011 30.389 30.300 0.167 0.000 0.870 99 R HN 0.661 nan 8.270 nan 0.000 0.451 100 D N 0.568 121.034 120.400 0.110 0.000 2.158 100 D HA -0.208 4.430 4.640 -0.002 0.000 0.197 100 D C 1.567 177.929 176.300 0.104 0.000 0.995 100 D CA 1.604 55.669 54.000 0.108 0.000 0.846 100 D CB -0.205 40.654 40.800 0.098 0.000 0.941 100 D HN 0.255 nan 8.370 nan 0.000 0.456 101 A N 1.018 123.898 122.820 0.099 0.000 1.898 101 A HA -0.054 4.265 4.320 -0.002 0.000 0.214 101 A C 2.400 180.022 177.584 0.062 0.000 1.183 101 A CA 0.859 52.939 52.037 0.073 0.000 0.622 101 A CB -0.428 18.604 19.000 0.054 0.000 0.824 101 A HN 0.093 nan 8.150 nan 0.000 0.444 102 R N -0.149 120.384 120.500 0.055 0.000 2.105 102 R HA -0.147 4.192 4.340 -0.002 0.000 0.239 102 R C 2.437 178.834 176.300 0.162 0.000 1.135 102 R CA 1.210 57.346 56.100 0.061 0.000 0.967 102 R CB -0.541 29.750 30.300 -0.015 0.000 0.861 102 R HN 0.515 nan 8.270 nan 0.000 0.442 103 A N 1.535 124.459 122.820 0.173 0.000 1.873 103 A HA -0.203 4.115 4.320 -0.002 0.000 0.218 103 A C 2.442 180.119 177.584 0.155 0.000 1.193 103 A CA 1.968 54.111 52.037 0.177 0.000 0.629 103 A CB -0.860 18.225 19.000 0.142 0.000 0.826 103 A HN 0.417 nan 8.150 nan 0.000 0.447 104 A N -0.500 122.400 122.820 0.133 0.000 1.908 104 A HA -0.068 4.250 4.320 -0.002 0.000 0.218 104 A C 2.204 179.868 177.584 0.133 0.000 1.181 104 A CA 1.646 53.764 52.037 0.135 0.000 0.627 104 A CB -0.639 18.439 19.000 0.129 0.000 0.818 104 A HN 0.497 nan 8.150 nan 0.000 0.445 105 L N -0.984 120.308 121.223 0.115 0.000 2.056 105 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 105 L C 2.377 179.333 176.870 0.144 0.000 1.078 105 L CA 1.751 56.650 54.840 0.098 0.000 0.749 105 L CB -0.612 41.482 42.059 0.057 0.000 0.901 105 L HN 0.471 nan 8.230 nan 0.000 0.433 106 D N 0.486 121.009 120.400 0.206 0.000 2.097 106 D HA -0.184 4.455 4.640 -0.002 0.000 0.195 106 D C 2.180 178.687 176.300 0.346 0.000 0.989 106 D CA 1.208 55.393 54.000 0.308 0.000 0.827 106 D CB 0.062 41.090 40.800 0.380 0.000 0.966 106 D HN 0.217 nan 8.370 nan 0.000 0.456 107 I N 0.553 121.270 120.570 0.244 0.000 2.163 107 I HA -0.255 3.914 4.170 -0.002 0.000 0.243 107 I C 2.499 178.748 176.117 0.219 0.000 1.085 107 I CA 1.180 62.607 61.300 0.212 0.000 1.347 107 I CB -0.369 37.716 38.000 0.142 0.000 1.044 107 I HN 0.069 nan 8.210 nan 0.000 0.408 108 A N -0.210 122.712 122.820 0.169 0.000 1.933 108 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 108 A C 2.448 180.083 177.584 0.084 0.000 1.175 108 A CA 1.791 53.895 52.037 0.111 0.000 0.628 108 A CB -1.233 17.795 19.000 0.047 0.000 0.814 108 A HN 0.556 nan 8.150 nan 0.000 0.444 109 C N -2.789 116.568 119.300 0.096 0.000 2.429 109 C HA -0.160 4.298 4.460 -0.002 0.000 0.277 109 C C 2.381 177.372 174.990 0.002 0.000 1.262 109 C CA 0.671 59.706 59.018 0.028 0.000 1.733 109 C CB -1.740 26.009 27.740 0.014 0.000 2.010 109 C HN 0.834 nan 8.230 nan 0.000 0.483 110 W N 0.972 122.285 121.300 0.022 0.000 2.388 110 W HA -0.092 4.566 4.660 -0.003 0.000 0.294 110 W C 2.290 178.796 176.519 -0.022 0.000 1.212 110 W CA 1.635 58.977 57.345 -0.005 0.000 1.271 110 W CB -0.570 28.871 29.460 -0.032 0.000 1.126 110 W HN 0.336 nan 8.180 nan 0.000 0.535 111 D N 0.374 120.897 120.400 0.205 0.000 2.092 111 D HA -0.199 4.440 4.640 -0.002 0.000 0.193 111 D C 1.925 178.264 176.300 0.064 0.000 0.994 111 D CA 1.727 55.795 54.000 0.115 0.000 0.828 111 D CB -0.435 40.442 40.800 0.129 0.000 0.963 111 D HN 0.107 nan 8.370 nan 0.000 0.450 112 I N 0.688 121.278 120.570 0.034 0.000 2.127 112 I HA -0.309 3.860 4.170 -0.002 0.000 0.241 112 I C 2.595 178.700 176.117 -0.020 0.000 1.075 112 I CA 1.360 62.657 61.300 -0.005 0.000 1.334 112 I CB -0.414 37.567 38.000 -0.032 0.000 1.040 112 I HN 0.021 nan 8.210 nan 0.000 0.405 113 A N 0.670 123.460 122.820 -0.051 0.000 1.892 113 A HA -0.247 4.071 4.320 -0.002 0.000 0.218 113 A C 2.526 180.093 177.584 -0.029 0.000 1.188 113 A CA 2.221 54.205 52.037 -0.088 0.000 0.631 113 A CB -1.007 17.851 19.000 -0.236 0.000 0.822 113 A HN 0.476 nan 8.150 nan 0.000 0.447 114 A N -0.946 121.889 122.820 0.024 0.000 1.902 114 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 114 A C 2.135 179.727 177.584 0.013 0.000 1.181 114 A CA 1.705 53.763 52.037 0.035 0.000 0.623 114 A CB -0.599 18.424 19.000 0.040 0.000 0.818 114 A HN 0.666 nan 8.150 nan 0.000 0.443 115 Q N -0.682 119.125 119.800 0.012 0.000 2.050 115 Q HA -0.133 4.205 4.340 -0.002 0.000 0.202 115 Q C 2.429 178.432 176.000 0.005 0.000 0.980 115 Q CA 1.484 57.295 55.803 0.013 0.000 0.840 115 Q CB -0.417 28.333 28.738 0.020 0.000 0.898 115 Q HN 0.683 nan 8.270 nan 0.000 0.424 116 A N 0.860 123.677 122.820 -0.005 0.000 1.978 116 A HA -0.105 4.214 4.320 -0.002 0.000 0.220 116 A C 2.124 179.703 177.584 -0.009 0.000 1.170 116 A CA 1.626 53.656 52.037 -0.012 0.000 0.636 116 A CB -0.524 18.460 19.000 -0.026 0.000 0.810 116 A HN 0.392 nan 8.150 nan 0.000 0.448 117 A N -1.864 120.952 122.820 -0.006 0.000 2.218 117 A HA 0.426 4.745 4.320 -0.002 0.000 0.209 117 A C 1.715 179.302 177.584 0.006 0.000 1.168 117 A CA 1.105 53.142 52.037 -0.000 0.000 0.804 117 A CB -0.862 18.140 19.000 0.004 0.000 0.834 117 A HN 1.891 nan 8.150 nan 0.000 0.482 118 G N -0.797 108.008 108.800 0.008 0.000 2.221 118 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.265 118 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.265 118 G C -0.158 174.750 174.900 0.014 0.000 1.041 118 G CA 0.596 45.703 45.100 0.011 0.000 0.807 118 G HN 0.505 nan 8.290 nan 0.000 0.502 119 L N 0.349 121.580 121.223 0.013 0.000 2.381 119 L HA 0.530 4.869 4.340 -0.002 0.000 0.268 119 L C -1.982 174.888 176.870 0.001 0.000 0.997 119 L CA -2.664 52.185 54.840 0.015 0.000 0.818 119 L CB 2.591 44.662 42.059 0.021 0.000 1.310 119 L HN -0.123 nan 8.230 nan 0.000 0.416 120 P HA -0.025 nan 4.420 nan 0.000 0.269 120 P C 0.592 177.828 177.300 -0.106 0.000 1.215 120 P CA -0.396 62.688 63.100 -0.027 0.000 0.780 120 P CB 1.127 32.894 31.700 0.111 0.000 0.898 121 L N 4.015 125.002 121.223 -0.393 0.000 2.129 121 L HA -0.206 4.133 4.340 -0.002 0.000 0.212 121 L C 2.377 179.194 176.870 -0.089 0.000 1.087 121 L CA 2.037 56.703 54.840 -0.291 0.000 0.757 121 L CB -1.375 40.392 42.059 -0.487 0.000 0.896 121 L HN 0.556 nan 8.230 nan 0.000 0.434 122 C N -2.511 116.849 119.300 0.100 0.000 2.419 122 C HA -0.055 4.404 4.460 -0.002 0.000 0.281 122 C C 2.083 177.095 174.990 0.036 0.000 1.336 122 C CA 0.432 59.515 59.018 0.109 0.000 1.770 122 C CB -1.382 26.452 27.740 0.156 0.000 1.929 122 C HN 0.514 nan 8.230 nan 0.000 0.509 123 D N 0.468 120.892 120.400 0.039 0.000 2.333 123 D HA 0.067 4.706 4.640 -0.002 0.000 0.208 123 D C 2.161 178.481 176.300 0.034 0.000 0.984 123 D CA 0.746 54.763 54.000 0.028 0.000 0.873 123 D CB -0.228 40.589 40.800 0.030 0.000 0.935 123 D HN 0.468 nan 8.370 nan 0.000 0.521 124 M N 0.139 119.766 119.600 0.044 0.000 2.506 124 M HA 0.005 4.484 4.480 -0.002 0.000 0.260 124 M C 0.960 177.323 176.300 0.105 0.000 1.104 124 M CA 0.847 56.208 55.300 0.103 0.000 1.112 124 M CB -0.179 32.522 32.600 0.169 0.000 1.401 124 M HN -0.049 nan 8.290 nan 0.000 0.473 125 T N -2.980 111.575 114.554 0.002 0.000 3.275 125 T HA 0.568 4.917 4.350 -0.002 0.000 0.265 125 T C 1.026 175.690 174.700 -0.060 0.000 0.978 125 T CA 0.318 62.368 62.100 -0.085 0.000 0.923 125 T CB 0.234 68.970 68.868 -0.221 0.000 1.126 125 T HN 0.503 nan 8.240 nan 0.000 0.538 126 G N -0.144 108.647 108.800 -0.015 0.000 2.481 126 G HA2 0.333 4.292 3.960 -0.002 0.000 0.200 126 G HA3 0.333 4.292 3.960 -0.002 0.000 0.200 126 G C 0.555 175.451 174.900 -0.006 0.000 1.012 126 G CA -0.150 44.941 45.100 -0.014 0.000 0.676 126 G HN 1.940 nan 8.290 nan 0.000 0.488 127 G N -0.546 108.250 108.800 -0.006 0.000 2.697 127 G HA2 0.403 4.362 3.960 -0.002 0.000 0.684 127 G HA3 0.403 4.362 3.960 -0.002 0.000 0.684 127 G C -0.343 174.552 174.900 -0.008 0.000 1.274 127 G CA 0.454 45.554 45.100 -0.001 0.000 0.806 127 G HN 1.158 nan 8.290 nan 0.000 0.644 128 R N 1.013 121.511 120.500 -0.002 0.000 2.504 128 R HA 0.301 4.640 4.340 -0.002 0.000 0.291 128 R C 0.407 176.695 176.300 -0.019 0.000 0.974 128 R CA -0.169 55.924 56.100 -0.012 0.000 1.077 128 R CB 0.249 30.545 30.300 -0.006 0.000 0.926 128 R HN 0.468 nan 8.270 nan 0.000 0.407 129 V N 4.618 124.514 119.914 -0.030 0.000 2.546 129 V HA 0.249 4.368 4.120 -0.002 0.000 0.284 129 V C 0.649 176.723 176.094 -0.032 0.000 1.050 129 V CA -0.306 61.977 62.300 -0.030 0.000 0.981 129 V CB 1.186 32.987 31.823 -0.036 0.000 0.990 129 V HN 0.987 nan 8.190 nan 0.000 0.474 130 A N 4.089 126.893 122.820 -0.027 0.000 2.498 130 A HA 0.598 4.917 4.320 -0.002 0.000 0.239 130 A C 0.908 178.472 177.584 -0.034 0.000 1.068 130 A CA 0.694 52.715 52.037 -0.027 0.000 0.766 130 A CB -0.522 18.465 19.000 -0.022 0.000 1.003 130 A HN 2.242 nan 8.150 nan 0.000 0.497 131 G N 1.882 110.661 108.800 -0.036 0.000 2.758 131 G HA2 0.032 3.991 3.960 -0.002 0.000 0.686 131 G HA3 0.032 3.991 3.960 -0.002 0.000 0.686 131 G C -2.903 171.966 174.900 -0.051 0.000 1.389 131 G CA -0.476 44.600 45.100 -0.041 0.000 0.845 131 G HN 0.817 nan 8.290 nan 0.000 0.572 132 P HA 0.391 nan 4.420 nan 0.000 0.269 132 P C 0.294 177.553 177.300 -0.069 0.000 1.209 132 P CA -0.485 62.578 63.100 -0.062 0.000 0.776 132 P CB 0.820 32.482 31.700 -0.064 0.000 0.876 133 V N 5.327 125.198 119.914 -0.072 0.000 2.488 133 V HA 0.170 4.289 4.120 -0.002 0.000 0.277 133 V C -1.933 174.121 176.094 -0.067 0.000 1.046 133 V CA -1.405 60.850 62.300 -0.076 0.000 0.986 133 V CB 0.518 32.293 31.823 -0.081 0.000 0.989 133 V HN 0.560 nan 8.190 nan 0.000 0.475 134 P HA 0.184 nan 4.420 nan 0.000 0.271 134 P C -0.681 176.598 177.300 -0.036 0.000 1.216 134 P CA 0.001 63.056 63.100 -0.075 0.000 0.771 134 P CB 0.670 32.313 31.700 -0.094 0.000 0.864 135 V N 5.028 124.942 119.914 -0.000 0.000 2.472 135 V HA 0.263 4.381 4.120 -0.002 0.000 0.290 135 V C 0.608 176.809 176.094 0.179 0.000 1.037 135 V CA -0.735 61.621 62.300 0.094 0.000 0.908 135 V CB 1.605 33.506 31.823 0.129 0.000 0.985 135 V HN 0.444 nan 8.190 nan 0.000 0.454 136 I N 3.913 124.549 120.570 0.111 0.000 2.575 136 I HA 0.255 4.424 4.170 -0.002 0.000 0.285 136 I C 0.695 176.779 176.117 -0.056 0.000 1.085 136 I CA 0.965 62.300 61.300 0.058 0.000 1.403 136 I CB 1.500 39.533 38.000 0.055 0.000 1.409 136 I HN 0.760 nan 8.210 nan 0.000 0.557 137 S N 5.561 121.156 115.700 -0.174 0.000 2.499 137 S HA 0.526 4.995 4.470 -0.002 0.000 0.279 137 S C -0.358 174.218 174.600 -0.040 0.000 1.219 137 S CA -0.556 57.427 58.200 -0.362 0.000 1.062 137 S CB 0.532 63.580 63.200 -0.253 0.000 0.978 137 S HN 0.640 nan 8.310 nan 0.000 0.489 138 S N 4.023 119.698 115.700 -0.042 0.000 2.489 138 S HA 0.594 5.063 4.470 -0.002 0.000 0.291 138 S C -0.695 173.965 174.600 0.100 0.000 1.151 138 S CA -0.618 57.622 58.200 0.068 0.000 1.082 138 S CB 0.626 63.886 63.200 0.099 0.000 1.019 138 S HN 0.712 nan 8.310 nan 0.000 0.492 139 I N 2.600 123.208 120.570 0.064 0.000 2.466 139 I HA 0.366 4.535 4.170 -0.002 0.000 0.279 139 I C 0.802 176.896 176.117 -0.038 0.000 1.033 139 I CA -0.119 61.180 61.300 -0.001 0.000 1.123 139 I CB 1.219 39.221 38.000 0.004 0.000 1.237 139 I HN 0.724 nan 8.210 nan 0.000 0.460 140 G N 3.520 112.246 108.800 -0.123 0.000 2.606 140 G HA2 0.425 4.384 3.960 -0.002 0.000 0.252 140 G HA3 0.425 4.384 3.960 -0.002 0.000 0.252 140 G C 0.475 175.337 174.900 -0.062 0.000 1.206 140 G CA -0.456 44.556 45.100 -0.147 0.000 0.861 140 G HN 0.760 nan 8.290 nan 0.000 0.561 141 G N -0.080 108.709 108.800 -0.017 0.000 2.225 141 G HA2 0.405 4.364 3.960 -0.002 0.000 0.245 141 G HA3 0.405 4.364 3.960 -0.002 0.000 0.245 141 G C -0.305 174.587 174.900 -0.013 0.000 1.249 141 G CA 0.383 45.486 45.100 0.004 0.000 0.919 141 G HN 0.668 nan 8.290 nan 0.000 0.486 142 D N -0.534 119.857 120.400 -0.015 0.000 2.992 142 D HA 0.313 4.952 4.640 -0.002 0.000 0.349 142 D C 0.433 176.721 176.300 -0.019 0.000 1.393 142 D CA 0.064 54.052 54.000 -0.021 0.000 0.887 142 D CB 0.499 41.276 40.800 -0.038 0.000 1.447 142 D HN 0.581 nan 8.370 nan 0.000 0.524 143 T N -0.986 113.554 114.554 -0.023 0.000 2.898 143 T HA 0.374 4.723 4.350 -0.002 0.000 0.301 143 T C -1.817 172.864 174.700 -0.032 0.000 1.049 143 T CA -0.748 61.338 62.100 -0.023 0.000 1.095 143 T CB 1.274 70.128 68.868 -0.023 0.000 0.976 143 T HN 0.061 nan 8.240 nan 0.000 0.539 144 P HA -0.130 nan 4.420 nan 0.000 0.215 144 P C 1.719 178.990 177.300 -0.049 0.000 1.157 144 P CA 1.101 64.176 63.100 -0.042 0.000 0.874 144 P CB 0.065 31.741 31.700 -0.040 0.000 0.790 145 E N -0.682 119.493 120.200 -0.043 0.000 2.085 145 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 145 E C 2.038 178.608 176.600 -0.050 0.000 0.994 145 E CA 1.593 57.967 56.400 -0.044 0.000 0.801 145 E CB -0.715 28.964 29.700 -0.035 0.000 0.743 145 E HN 0.173 nan 8.360 nan 0.000 0.453 146 A N 0.834 123.624 122.820 -0.049 0.000 1.930 146 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 146 A C 2.243 179.782 177.584 -0.075 0.000 1.175 146 A CA 1.223 53.226 52.037 -0.057 0.000 0.627 146 A CB -0.408 18.563 19.000 -0.048 0.000 0.815 146 A HN 0.139 nan 8.150 nan 0.000 0.443 147 M N -1.323 118.234 119.600 -0.072 0.000 2.175 147 M HA -0.116 4.363 4.480 -0.002 0.000 0.264 147 M C 2.389 178.628 176.300 -0.101 0.000 1.063 147 M CA 1.692 56.941 55.300 -0.084 0.000 1.119 147 M CB -0.298 32.264 32.600 -0.065 0.000 1.377 147 M HN 0.485 nan 8.290 nan 0.000 0.415 148 R N 0.641 121.087 120.500 -0.089 0.000 2.083 148 R HA -0.152 4.187 4.340 -0.002 0.000 0.237 148 R C 2.153 178.396 176.300 -0.095 0.000 1.137 148 R CA 1.781 57.826 56.100 -0.092 0.000 0.951 148 R CB -0.264 29.990 30.300 -0.076 0.000 0.851 148 R HN 0.355 nan 8.270 nan 0.000 0.434 149 A N 1.207 123.975 122.820 -0.088 0.000 1.877 149 A HA -0.213 4.106 4.320 -0.002 0.000 0.216 149 A C 2.066 179.574 177.584 -0.126 0.000 1.186 149 A CA 1.799 53.785 52.037 -0.085 0.000 0.620 149 A CB -0.464 18.495 19.000 -0.068 0.000 0.822 149 A HN 0.367 nan 8.150 nan 0.000 0.443 150 K N -0.163 120.133 120.400 -0.173 0.000 2.063 150 K HA -0.091 4.227 4.320 -0.002 0.000 0.208 150 K C 1.634 177.987 176.600 -0.411 0.000 1.048 150 K CA 1.808 57.908 56.287 -0.310 0.000 0.928 150 K CB -0.567 31.752 32.500 -0.302 0.000 0.713 150 K HN 0.155 nan 8.250 nan 0.000 0.442 151 V N 1.089 120.844 119.914 -0.266 0.000 2.287 151 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 151 V C 2.415 178.434 176.094 -0.125 0.000 1.053 151 V CA 2.063 64.212 62.300 -0.251 0.000 1.027 151 V CB -0.943 30.734 31.823 -0.243 0.000 0.646 151 V HN 0.559 nan 8.190 nan 0.000 0.447 152 A N -0.177 122.591 122.820 -0.087 0.000 1.933 152 A HA -0.221 4.097 4.320 -0.002 0.000 0.218 152 A C 2.370 179.966 177.584 0.020 0.000 1.175 152 A CA 1.731 53.758 52.037 -0.016 0.000 0.628 152 A CB -0.464 18.522 19.000 -0.023 0.000 0.814 152 A HN 0.527 nan 8.150 nan 0.000 0.444 153 R N -1.328 119.153 120.500 -0.032 0.000 2.073 153 R HA -0.123 4.216 4.340 -0.002 0.000 0.234 153 R C 2.101 178.516 176.300 0.191 0.000 1.134 153 R CA 1.561 57.677 56.100 0.026 0.000 0.952 153 R CB -0.638 29.630 30.300 -0.053 0.000 0.850 153 R HN 0.615 nan 8.270 nan 0.000 0.433 154 H N 0.407 119.536 119.070 0.099 0.000 2.389 154 H HA -0.045 4.510 4.556 -0.001 0.000 0.299 154 H C 2.060 177.616 175.328 0.381 0.000 1.081 154 H CA 1.203 57.370 56.048 0.198 0.000 1.345 154 H CB -0.340 29.454 29.762 0.053 0.000 1.393 154 H HN 0.167 nan 8.280 nan 0.000 0.520 155 R N 0.771 121.520 120.500 0.414 0.000 2.103 155 R HA -0.129 4.210 4.340 -0.002 0.000 0.242 155 R C 2.196 178.628 176.300 0.221 0.000 1.142 155 R CA 1.443 57.733 56.100 0.317 0.000 0.960 155 R CB -0.201 30.228 30.300 0.214 0.000 0.858 155 R HN 0.292 nan 8.270 nan 0.000 0.439 156 A N 0.282 123.212 122.820 0.184 0.000 2.066 156 A HA -0.114 4.204 4.320 -0.002 0.000 0.218 156 A C 1.819 179.482 177.584 0.132 0.000 1.157 156 A CA 0.992 53.106 52.037 0.128 0.000 0.670 156 A CB -0.141 18.918 19.000 0.098 0.000 0.804 156 A HN 0.494 nan 8.150 nan 0.000 0.453 157 Q N -1.684 118.244 119.800 0.213 0.000 2.451 157 Q HA 0.244 4.583 4.340 -0.002 0.000 0.206 157 Q C 1.118 177.131 176.000 0.023 0.000 0.947 157 Q CA 0.508 56.422 55.803 0.186 0.000 0.937 157 Q CB 0.146 29.107 28.738 0.372 0.000 1.025 157 Q HN 0.847 nan 8.270 nan 0.000 0.511 158 G N -0.231 108.599 108.800 0.050 0.000 2.179 158 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.220 158 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.220 158 G C -0.185 174.619 174.900 -0.159 0.000 0.990 158 G CA -0.615 44.434 45.100 -0.086 0.000 0.646 158 G HN 0.226 nan 8.290 nan 0.000 0.517 159 F N 1.051 121.005 119.950 0.007 0.000 2.471 159 F HA 0.499 5.026 4.527 0.001 0.000 0.353 159 F C 1.737 177.474 175.800 -0.104 0.000 1.113 159 F CA 0.389 58.344 58.000 -0.075 0.000 1.262 159 F CB 0.948 39.890 39.000 -0.098 0.000 1.146 159 F HN -0.077 nan 8.300 nan 0.000 0.578 160 K N 1.503 121.882 120.400 -0.035 0.000 2.424 160 K HA 0.220 4.538 4.320 -0.002 0.000 0.198 160 K C 0.753 177.198 176.600 -0.258 0.000 1.190 160 K CA 0.270 56.515 56.287 -0.069 0.000 0.935 160 K CB 0.729 33.218 32.500 -0.019 0.000 1.087 160 K HN 0.706 nan 8.250 nan 0.000 0.524 161 G N 1.958 110.586 108.800 -0.287 0.000 2.343 161 G HA2 0.396 4.355 3.960 -0.002 0.000 0.319 161 G HA3 0.396 4.355 3.960 -0.002 0.000 0.319 161 G C -0.979 173.649 174.900 -0.453 0.000 1.126 161 G CA -0.318 44.669 45.100 -0.188 0.000 0.889 161 G HN 0.125 nan 8.290 nan 0.000 0.457 162 H N 0.755 119.761 119.070 -0.105 0.000 2.667 162 H HA 0.415 4.970 4.556 -0.002 0.000 0.353 162 H C -0.867 174.436 175.328 -0.041 0.000 1.072 162 H CA -0.549 55.452 56.048 -0.079 0.000 1.214 162 H CB 2.278 31.974 29.762 -0.111 0.000 1.600 162 H HN 0.469 nan 8.280 nan 0.000 0.527 163 S N 4.044 119.815 115.700 0.119 0.000 2.422 163 S HA 0.425 4.893 4.470 -0.002 0.000 0.308 163 S C 0.110 174.760 174.600 0.084 0.000 1.097 163 S CA -0.869 57.374 58.200 0.071 0.000 1.099 163 S CB -0.474 62.767 63.200 0.069 0.000 0.976 163 S HN 0.558 nan 8.310 nan 0.000 0.471 164 I N 2.574 123.182 120.570 0.063 0.000 2.378 164 I HA 0.642 4.810 4.170 -0.002 0.000 0.291 164 I C -0.506 175.633 176.117 0.036 0.000 0.992 164 I CA -0.987 60.344 61.300 0.053 0.000 1.154 164 I CB 1.345 39.377 38.000 0.053 0.000 1.315 164 I HN 0.243 nan 8.210 nan 0.000 0.448 165 K N 7.979 128.405 120.400 0.043 0.000 2.276 165 K HA 0.562 4.881 4.320 -0.002 0.000 0.283 165 K C -0.337 176.285 176.600 0.037 0.000 1.044 165 K CA -0.260 56.059 56.287 0.053 0.000 0.944 165 K CB 1.796 34.346 32.500 0.084 0.000 1.012 165 K HN 0.837 nan 8.250 nan 0.000 0.472 166 I N -3.151 117.440 120.570 0.035 0.000 3.042 166 I HA 0.798 4.966 4.170 -0.002 0.000 0.310 166 I C 0.108 176.238 176.117 0.021 0.000 1.117 166 I CA -1.076 60.242 61.300 0.031 0.000 1.003 166 I CB 2.556 40.573 38.000 0.029 0.000 1.228 166 I HN 0.550 nan 8.210 nan 0.000 0.443 167 G N 2.229 111.040 108.800 0.019 0.000 2.441 167 G HA2 0.405 4.364 3.960 -0.002 0.000 0.233 167 G HA3 0.405 4.364 3.960 -0.002 0.000 0.233 167 G C -0.527 174.377 174.900 0.007 0.000 1.703 167 G CA -0.294 44.778 45.100 -0.046 0.000 1.020 167 G HN 1.092 nan 8.290 nan 0.000 0.600 168 A N 0.932 123.807 122.820 0.091 0.000 2.327 168 A HA 0.868 5.187 4.320 -0.002 0.000 0.283 168 A C 1.128 178.796 177.584 0.139 0.000 1.127 168 A CA 0.496 52.602 52.037 0.115 0.000 0.810 168 A CB 0.607 19.680 19.000 0.122 0.000 1.066 168 A HN 2.131 nan 8.150 nan 0.000 0.492 169 S N 1.501 117.253 115.700 0.086 0.000 2.600 169 S HA 0.134 4.603 4.470 -0.002 0.000 0.265 169 S C 0.717 175.370 174.600 0.088 0.000 1.325 169 S CA -0.106 58.142 58.200 0.082 0.000 1.002 169 S CB 0.601 63.831 63.200 0.050 0.000 0.921 169 S HN 0.669 nan 8.310 nan 0.000 0.554 170 E N 1.451 121.697 120.200 0.077 0.000 2.058 170 E HA -0.169 4.179 4.350 -0.002 0.000 0.194 170 E C 2.414 179.032 176.600 0.030 0.000 0.997 170 E CA 1.665 58.094 56.400 0.048 0.000 0.801 170 E CB -1.055 28.668 29.700 0.038 0.000 0.746 170 E HN 0.841 nan 8.360 nan 0.000 0.450 171 A N 1.259 124.096 122.820 0.029 0.000 1.940 171 A HA -0.221 4.097 4.320 -0.002 0.000 0.219 171 A C 1.952 179.548 177.584 0.020 0.000 1.176 171 A CA 1.680 53.729 52.037 0.020 0.000 0.631 171 A CB -0.475 18.537 19.000 0.019 0.000 0.814 171 A HN 0.224 nan 8.150 nan 0.000 0.446 172 E N -2.096 118.121 120.200 0.028 0.000 2.427 172 E HA 0.213 4.562 4.350 -0.002 0.000 0.196 172 E C 1.180 177.793 176.600 0.022 0.000 1.028 172 E CA 0.423 56.839 56.400 0.026 0.000 0.864 172 E CB -0.012 29.709 29.700 0.036 0.000 0.813 172 E HN 0.750 nan 8.360 nan 0.000 0.514 173 G N -0.422 108.390 108.800 0.020 0.000 2.273 173 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.162 173 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.162 173 G C 0.703 175.602 174.900 -0.002 0.000 1.006 173 G CA -0.311 44.793 45.100 0.006 0.000 0.704 173 G HN 0.626 nan 8.290 nan 0.000 0.487 174 G N 0.737 109.552 108.800 0.024 0.000 2.574 174 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.282 174 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.282 174 G C -0.636 174.199 174.900 -0.109 0.000 1.257 174 G CA 0.934 46.030 45.100 -0.007 0.000 0.956 174 G HN 0.643 nan 8.290 nan 0.000 0.560 175 P HA -0.011 nan 4.420 nan 0.000 0.218 175 P C 2.200 179.408 177.300 -0.153 0.000 1.148 175 P CA 3.095 65.926 63.100 -0.449 0.000 0.822 175 P CB -0.317 31.105 31.700 -0.463 0.000 0.784 176 A N -0.627 122.126 122.820 -0.112 0.000 1.902 176 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 176 A C 2.147 179.709 177.584 -0.037 0.000 1.181 176 A CA 1.552 53.551 52.037 -0.063 0.000 0.623 176 A CB -1.653 17.316 19.000 -0.052 0.000 0.818 176 A HN 0.169 nan 8.150 nan 0.000 0.443 177 L N 0.074 121.284 121.223 -0.021 0.000 2.017 177 L HA -0.162 4.176 4.340 -0.002 0.000 0.208 177 L C 1.707 178.581 176.870 0.006 0.000 1.073 177 L CA 2.474 57.312 54.840 -0.003 0.000 0.745 177 L CB -0.636 41.430 42.059 0.012 0.000 0.894 177 L HN 0.345 nan 8.230 nan 0.000 0.432 178 D N -0.152 120.267 120.400 0.031 0.000 2.117 178 D HA -0.168 4.471 4.640 -0.002 0.000 0.197 178 D C 2.169 178.475 176.300 0.009 0.000 0.987 178 D CA 1.537 55.565 54.000 0.047 0.000 0.829 178 D CB -0.155 40.726 40.800 0.135 0.000 0.961 178 D HN 0.508 nan 8.370 nan 0.000 0.460 179 A N 0.999 123.814 122.820 -0.010 0.000 1.933 179 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 179 A C 2.099 179.661 177.584 -0.037 0.000 1.175 179 A CA 1.450 53.471 52.037 -0.028 0.000 0.628 179 A CB -0.468 18.510 19.000 -0.037 0.000 0.814 179 A HN 0.197 nan 8.150 nan 0.000 0.444 180 E N -0.527 119.653 120.200 -0.034 0.000 2.047 180 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 180 E C 2.334 178.907 176.600 -0.045 0.000 0.987 180 E CA 1.070 57.447 56.400 -0.039 0.000 0.799 180 E CB -0.164 29.517 29.700 -0.032 0.000 0.752 180 E HN 0.526 nan 8.360 nan 0.000 0.449 181 R N 0.425 120.904 120.500 -0.035 0.000 2.096 181 R HA -0.174 4.165 4.340 -0.002 0.000 0.240 181 R C 2.387 178.651 176.300 -0.060 0.000 1.139 181 R CA 1.432 57.508 56.100 -0.039 0.000 0.952 181 R CB -0.396 29.892 30.300 -0.020 0.000 0.854 181 R HN 0.207 nan 8.270 nan 0.000 0.436 182 I N 0.220 120.754 120.570 -0.060 0.000 2.179 182 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 182 I C 2.673 178.712 176.117 -0.131 0.000 1.088 182 I CA 1.795 63.041 61.300 -0.090 0.000 1.357 182 I CB -0.651 37.304 38.000 -0.074 0.000 1.051 182 I HN 0.375 nan 8.210 nan 0.000 0.409 183 T N -0.543 113.948 114.554 -0.104 0.000 2.746 183 T HA -0.156 4.192 4.350 -0.002 0.000 0.267 183 T C 1.984 176.610 174.700 -0.124 0.000 1.039 183 T CA 1.109 63.142 62.100 -0.111 0.000 1.142 183 T CB -0.588 68.233 68.868 -0.079 0.000 0.866 183 T HN 0.344 nan 8.240 nan 0.000 0.444 184 A N 0.825 123.581 122.820 -0.106 0.000 1.877 184 A HA -0.026 4.293 4.320 -0.002 0.000 0.216 184 A C 2.784 180.286 177.584 -0.136 0.000 1.186 184 A CA 1.488 53.464 52.037 -0.102 0.000 0.620 184 A CB -1.443 17.510 19.000 -0.078 0.000 0.822 184 A HN 0.709 nan 8.150 nan 0.000 0.443 185 C N -0.431 118.773 119.300 -0.159 0.000 2.410 185 C HA -0.011 4.448 4.460 -0.002 0.000 0.281 185 C C 2.243 177.013 174.990 -0.367 0.000 1.318 185 C CA 0.906 59.805 59.018 -0.198 0.000 1.776 185 C CB -1.361 26.292 27.740 -0.146 0.000 1.942 185 C HN 0.576 nan 8.230 nan 0.000 0.508 186 L N 0.154 121.122 121.223 -0.424 0.000 2.607 186 L HA 0.153 4.492 4.340 -0.002 0.000 0.228 186 L C 2.582 179.296 176.870 -0.260 0.000 1.123 186 L CA 0.588 55.105 54.840 -0.537 0.000 0.890 186 L CB -0.763 40.991 42.059 -0.509 0.000 1.103 186 L HN 0.211 nan 8.230 nan 0.000 0.468 187 A N 0.240 122.955 122.820 -0.175 0.000 1.969 187 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 187 A C 1.492 179.036 177.584 -0.067 0.000 1.169 187 A CA 1.431 53.406 52.037 -0.104 0.000 0.635 187 A CB -0.186 18.764 19.000 -0.084 0.000 0.810 187 A HN 0.330 nan 8.150 nan 0.000 0.445 188 D N -0.908 119.457 120.400 -0.058 0.000 2.358 188 D HA 0.087 4.725 4.640 -0.002 0.000 0.224 188 D C 0.563 176.877 176.300 0.022 0.000 1.123 188 D CA -0.205 53.786 54.000 -0.016 0.000 0.833 188 D CB -0.243 40.550 40.800 -0.011 0.000 0.946 188 D HN 0.419 nan 8.370 nan 0.000 0.505 189 R N 1.927 122.435 120.500 0.013 0.000 2.695 189 R HA -0.144 4.195 4.340 -0.002 0.000 0.304 189 R C -0.051 176.310 176.300 0.102 0.000 0.836 189 R CA 0.677 56.828 56.100 0.085 0.000 1.135 189 R CB 0.133 30.450 30.300 0.029 0.000 0.882 189 R HN -0.113 nan 8.270 nan 0.000 0.413 190 Q N 4.864 124.752 119.800 0.147 0.000 2.248 190 Q HA 0.405 4.744 4.340 -0.002 0.000 0.263 190 Q C -2.225 173.849 176.000 0.124 0.000 1.007 190 Q CA -2.441 53.431 55.803 0.115 0.000 0.877 190 Q CB 1.418 30.221 28.738 0.107 0.000 1.315 190 Q HN 0.547 nan 8.270 nan 0.000 0.454 191 P HA -0.036 nan 4.420 nan 0.000 0.263 191 P C 0.428 177.783 177.300 0.092 0.000 1.175 191 P CA 1.301 64.451 63.100 0.084 0.000 0.761 191 P CB 0.257 31.993 31.700 0.059 0.000 0.794 192 G N 1.157 110.015 108.800 0.096 0.000 2.143 192 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.248 192 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.248 192 G C -0.008 174.955 174.900 0.106 0.000 0.991 192 G CA -0.177 44.975 45.100 0.087 0.000 0.689 192 G HN 0.556 nan 8.290 nan 0.000 0.522 193 E N -1.772 118.520 120.200 0.152 0.000 2.250 193 E HA 0.630 4.979 4.350 -0.002 0.000 0.265 193 E C -0.587 176.130 176.600 0.194 0.000 1.033 193 E CA -0.915 55.570 56.400 0.142 0.000 0.888 193 E CB 1.182 31.003 29.700 0.202 0.000 1.151 193 E HN 0.285 nan 8.360 nan 0.000 0.412 194 W N 1.835 123.014 121.300 -0.202 0.000 2.957 194 W HA 0.402 5.060 4.660 -0.002 0.000 0.336 194 W C -1.928 174.399 176.519 -0.319 0.000 1.087 194 W CA -0.444 56.823 57.345 -0.130 0.000 1.235 194 W CB 0.966 30.372 29.460 -0.089 0.000 1.399 194 W HN 0.408 nan 8.180 nan 0.000 0.480 195 Y N 6.132 126.107 120.300 -0.541 0.000 2.425 195 Y HA 0.631 5.180 4.550 -0.001 0.000 0.344 195 Y C -0.858 174.541 175.900 -0.835 0.000 0.969 195 Y CA -1.173 56.638 58.100 -0.480 0.000 1.052 195 Y CB 2.023 40.356 38.460 -0.211 0.000 1.215 195 Y HN 0.263 nan 8.280 nan 0.000 0.451 196 L N 3.211 124.137 121.223 -0.494 0.000 2.372 196 L HA 0.836 5.175 4.340 -0.002 0.000 0.273 196 L C -0.743 176.035 176.870 -0.153 0.000 0.989 196 L CA -0.641 53.929 54.840 -0.450 0.000 0.841 196 L CB 1.239 42.996 42.059 -0.504 0.000 1.225 196 L HN 0.702 nan 8.230 nan 0.000 0.414 197 A N 3.313 126.068 122.820 -0.108 0.000 2.343 197 A HA 0.442 4.761 4.320 -0.002 0.000 0.305 197 A C -0.581 176.987 177.584 -0.027 0.000 1.308 197 A CA -0.381 51.629 52.037 -0.045 0.000 0.949 197 A CB -0.139 18.838 19.000 -0.038 0.000 1.148 197 A HN 0.662 nan 8.150 nan 0.000 0.545 198 D N 3.011 123.408 120.400 -0.004 0.000 2.359 198 D HA 0.505 5.143 4.640 -0.002 0.000 0.230 198 D C 0.749 177.060 176.300 0.019 0.000 1.118 198 D CA 0.243 54.249 54.000 0.010 0.000 0.844 198 D CB 1.488 42.300 40.800 0.020 0.000 1.059 198 D HN 0.402 nan 8.370 nan 0.000 0.493 199 A N 3.788 126.614 122.820 0.009 0.000 2.275 199 A HA 0.083 4.401 4.320 -0.002 0.000 0.212 199 A C 0.755 178.351 177.584 0.019 0.000 1.201 199 A CA -0.139 51.898 52.037 0.001 0.000 0.843 199 A CB -0.668 18.314 19.000 -0.031 0.000 0.873 199 A HN 0.797 nan 8.150 nan 0.000 0.492 200 N N 0.823 119.548 118.700 0.042 0.000 2.699 200 N HA -0.231 4.508 4.740 -0.002 0.000 0.256 200 N C 0.006 175.540 175.510 0.040 0.000 0.993 200 N CA 0.826 53.920 53.050 0.074 0.000 0.759 200 N CB -1.768 36.797 38.487 0.131 0.000 0.906 200 N HN 0.711 nan 8.380 nan 0.000 0.541 201 N N -2.968 115.734 118.700 0.004 0.000 2.741 201 N HA -0.209 4.530 4.740 -0.002 0.000 0.251 201 N C 0.836 176.336 175.510 -0.017 0.000 1.112 201 N CA 0.596 53.637 53.050 -0.015 0.000 0.750 201 N CB -0.892 37.581 38.487 -0.024 0.000 1.119 201 N HN 0.678 nan 8.380 nan 0.000 0.561 202 G N -0.401 108.382 108.800 -0.028 0.000 3.159 202 G HA2 0.350 4.309 3.960 -0.002 0.000 0.232 202 G HA3 0.350 4.309 3.960 -0.002 0.000 0.232 202 G C 0.342 175.174 174.900 -0.114 0.000 1.116 202 G CA -0.141 44.932 45.100 -0.046 0.000 0.767 202 G HN 0.140 nan 8.290 nan 0.000 0.547 203 L N 1.996 123.137 121.223 -0.136 0.000 2.322 203 L HA 0.439 4.777 4.340 -0.002 0.000 0.279 203 L C 0.812 177.633 176.870 -0.082 0.000 1.036 203 L CA -0.969 53.744 54.840 -0.211 0.000 0.807 203 L CB 1.533 43.462 42.059 -0.216 0.000 1.226 203 L HN 0.041 nan 8.230 nan 0.000 0.433 204 T N -1.393 113.138 114.554 -0.037 0.000 2.860 204 T HA 0.172 4.521 4.350 -0.002 0.000 0.299 204 T C 1.312 176.038 174.700 0.044 0.000 1.045 204 T CA -0.846 61.267 62.100 0.021 0.000 1.071 204 T CB 1.473 70.370 68.868 0.050 0.000 0.985 204 T HN 0.279 nan 8.240 nan 0.000 0.537 205 V N 1.100 121.034 119.914 0.032 0.000 2.343 205 V HA -0.145 3.973 4.120 -0.002 0.000 0.247 205 V C 2.902 179.026 176.094 0.050 0.000 1.051 205 V CA 2.137 64.456 62.300 0.032 0.000 1.036 205 V CB -0.994 30.839 31.823 0.017 0.000 0.654 205 V HN 1.039 nan 8.190 nan 0.000 0.451 206 E N 0.247 120.479 120.200 0.053 0.000 2.049 206 E HA -0.331 4.018 4.350 -0.002 0.000 0.198 206 E C 2.181 178.825 176.600 0.073 0.000 1.007 206 E CA 2.363 58.792 56.400 0.049 0.000 0.809 206 E CB -0.298 29.426 29.700 0.041 0.000 0.749 206 E HN 0.834 nan 8.360 nan 0.000 0.450 207 H N -0.273 118.796 119.070 -0.002 0.000 2.290 207 H HA -0.125 4.430 4.556 -0.002 0.000 0.298 207 H C 1.983 177.308 175.328 -0.006 0.000 1.087 207 H CA 2.403 58.450 56.048 -0.002 0.000 1.291 207 H CB -0.140 29.623 29.762 0.001 0.000 1.369 207 H HN 0.252 nan 8.280 nan 0.000 0.492 208 A N 0.723 123.688 122.820 0.241 0.000 1.877 208 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 208 A C 2.526 180.149 177.584 0.064 0.000 1.186 208 A CA 1.619 53.747 52.037 0.151 0.000 0.620 208 A CB -0.865 18.179 19.000 0.074 0.000 0.822 208 A HN 0.494 nan 8.150 nan 0.000 0.443 209 L N -1.272 119.974 121.223 0.038 0.000 2.083 209 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 209 L C 2.880 179.745 176.870 -0.009 0.000 1.083 209 L CA 1.450 56.296 54.840 0.010 0.000 0.752 209 L CB -0.468 41.595 42.059 0.008 0.000 0.899 209 L HN 0.361 nan 8.230 nan 0.000 0.433 210 R N -0.510 119.975 120.500 -0.026 0.000 2.073 210 R HA -0.183 4.156 4.340 -0.002 0.000 0.234 210 R C 2.325 178.582 176.300 -0.072 0.000 1.134 210 R CA 1.572 57.635 56.100 -0.062 0.000 0.952 210 R CB -0.355 29.882 30.300 -0.105 0.000 0.850 210 R HN 0.307 nan 8.270 nan 0.000 0.433 211 M N 0.480 120.036 119.600 -0.074 0.000 2.080 211 M HA -0.206 4.273 4.480 -0.002 0.000 0.260 211 M C 1.630 177.915 176.300 -0.024 0.000 1.068 211 M CA 1.650 56.922 55.300 -0.047 0.000 1.109 211 M CB -0.024 32.591 32.600 0.025 0.000 1.342 211 M HN 0.096 nan 8.290 nan 0.000 0.405 212 L N -0.121 121.096 121.223 -0.010 0.000 2.079 212 L HA -0.185 4.153 4.340 -0.002 0.000 0.210 212 L C 2.741 179.600 176.870 -0.019 0.000 1.081 212 L CA 2.006 56.839 54.840 -0.012 0.000 0.752 212 L CB -1.391 40.665 42.059 -0.005 0.000 0.896 212 L HN 0.405 nan 8.230 nan 0.000 0.433 213 S N -1.335 114.352 115.700 -0.022 0.000 2.406 213 S HA -0.059 4.409 4.470 -0.002 0.000 0.228 213 S C 1.966 176.549 174.600 -0.028 0.000 1.020 213 S CA 0.723 58.909 58.200 -0.024 0.000 0.965 213 S CB -0.063 63.122 63.200 -0.024 0.000 0.798 213 S HN 0.388 nan 8.310 nan 0.000 0.488 214 L N 0.978 122.180 121.223 -0.035 0.000 2.313 214 L HA 0.231 4.570 4.340 -0.002 0.000 0.214 214 L C 0.489 177.338 176.870 -0.036 0.000 1.119 214 L CA 0.089 54.906 54.840 -0.038 0.000 0.809 214 L CB -0.224 41.805 42.059 -0.049 0.000 0.933 214 L HN 0.242 nan 8.230 nan 0.000 0.449 215 L N 1.542 122.745 121.223 -0.034 0.000 2.456 215 L HA 0.103 4.442 4.340 -0.002 0.000 0.272 215 L C -1.727 175.123 176.870 -0.034 0.000 1.189 215 L CA -1.558 53.261 54.840 -0.036 0.000 0.846 215 L CB -0.128 41.910 42.059 -0.035 0.000 1.111 215 L HN -0.077 nan 8.230 nan 0.000 0.475 216 P HA 0.226 nan 4.420 nan 0.000 0.274 216 P C -2.542 174.740 177.300 -0.030 0.000 1.237 216 P CA -1.299 61.782 63.100 -0.033 0.000 0.793 216 P CB -0.218 31.460 31.700 -0.036 0.000 0.977 217 P HA 0.101 nan 4.420 nan 0.000 0.272 217 P C 0.648 177.935 177.300 -0.021 0.000 1.240 217 P CA 0.455 63.544 63.100 -0.019 0.000 0.791 217 P CB -0.005 31.687 31.700 -0.015 0.000 0.978 218 G N -0.138 108.652 108.800 -0.016 0.000 2.149 218 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.235 218 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.235 218 G C -0.238 174.650 174.900 -0.019 0.000 1.018 218 G CA -0.253 44.839 45.100 -0.013 0.000 0.728 218 G HN 0.439 nan 8.290 nan 0.000 0.508 219 L N 0.216 121.423 121.223 -0.027 0.000 2.343 219 L HA 0.526 4.865 4.340 -0.002 0.000 0.275 219 L C -0.074 176.781 176.870 -0.024 0.000 1.056 219 L CA -0.874 53.941 54.840 -0.042 0.000 0.804 219 L CB 1.443 43.463 42.059 -0.064 0.000 1.203 219 L HN 0.122 nan 8.230 nan 0.000 0.440 220 D N 3.499 123.888 120.400 -0.019 0.000 2.499 220 D HA 0.405 5.044 4.640 -0.002 0.000 0.225 220 D C -1.130 175.164 176.300 -0.009 0.000 1.124 220 D CA -0.148 53.863 54.000 0.018 0.000 0.938 220 D CB 0.593 41.437 40.800 0.073 0.000 1.014 220 D HN 0.244 nan 8.370 nan 0.000 0.517 221 I N 2.958 123.504 120.570 -0.040 0.000 2.686 221 I HA 0.397 4.566 4.170 -0.002 0.000 0.295 221 I C -1.482 174.579 176.117 -0.095 0.000 1.114 221 I CA -0.750 60.496 61.300 -0.089 0.000 1.038 221 I CB 2.214 40.162 38.000 -0.088 0.000 1.238 221 I HN 0.013 nan 8.210 nan 0.000 0.420 222 V N 7.169 126.977 119.914 -0.177 0.000 2.483 222 V HA 0.462 4.580 4.120 -0.002 0.000 0.295 222 V C -0.529 175.505 176.094 -0.100 0.000 1.035 222 V CA -0.763 61.469 62.300 -0.113 0.000 0.896 222 V CB 1.513 33.272 31.823 -0.107 0.000 0.986 222 V HN 0.586 nan 8.190 nan 0.000 0.447 223 L N 4.417 125.613 121.223 -0.046 0.000 2.264 223 L HA 0.522 4.861 4.340 -0.002 0.000 0.289 223 L C -0.044 176.812 176.870 -0.023 0.000 1.044 223 L CA 0.302 55.120 54.840 -0.036 0.000 0.807 223 L CB 1.074 43.117 42.059 -0.025 0.000 1.192 223 L HN 0.834 nan 8.230 nan 0.000 0.425 224 E N 4.932 125.120 120.200 -0.021 0.000 2.171 224 E HA 0.576 4.925 4.350 -0.002 0.000 0.271 224 E C -0.018 176.577 176.600 -0.009 0.000 0.916 224 E CA -0.255 56.143 56.400 -0.003 0.000 0.774 224 E CB 1.281 30.989 29.700 0.013 0.000 1.128 224 E HN 0.967 nan 8.360 nan 0.000 0.403 225 A N 5.144 127.954 122.820 -0.016 0.000 2.466 225 A HA -0.118 4.200 4.320 -0.002 0.000 0.295 225 A C -1.790 175.776 177.584 -0.030 0.000 1.465 225 A CA 0.524 52.547 52.037 -0.023 0.000 0.744 225 A CB -1.345 17.657 19.000 0.002 0.000 1.098 225 A HN 0.723 nan 8.150 nan 0.000 0.402 226 P HA 0.000 nan 4.420 nan 0.000 0.217 226 P C 0.662 177.935 177.300 -0.046 0.000 1.151 226 P CA 1.361 64.436 63.100 -0.041 0.000 0.828 226 P CB 0.019 31.695 31.700 -0.040 0.000 0.788 227 C N -1.519 117.752 119.300 -0.048 0.000 2.848 227 C HA 0.690 5.149 4.460 -0.002 0.000 0.317 227 C C 1.922 176.895 174.990 -0.027 0.000 1.260 227 C CA -0.067 58.928 59.018 -0.039 0.000 1.656 227 C CB 1.235 28.952 27.740 -0.039 0.000 2.174 227 C HN 0.149 nan 8.230 nan 0.000 0.479 228 A N 0.690 123.503 122.820 -0.011 0.000 2.123 228 A HA 0.302 4.620 4.320 -0.002 0.000 0.214 228 A C 0.864 178.463 177.584 0.025 0.000 1.152 228 A CA 1.201 53.239 52.037 0.002 0.000 0.728 228 A CB -0.240 18.764 19.000 0.007 0.000 0.814 228 A HN 1.148 nan 8.150 nan 0.000 0.464 229 S N -3.995 111.726 115.700 0.036 0.000 2.618 229 S HA 0.380 4.849 4.470 -0.002 0.000 0.277 229 S C 0.438 175.108 174.600 0.117 0.000 1.138 229 S CA -0.534 57.722 58.200 0.093 0.000 0.844 229 S CB 0.300 63.556 63.200 0.092 0.000 1.127 229 S HN 0.339 nan 8.310 nan 0.000 0.474 230 W N 1.165 122.461 121.300 -0.006 0.000 2.318 230 W HA -0.191 4.468 4.660 -0.002 0.000 0.313 230 W C 2.298 178.818 176.519 0.002 0.000 1.221 230 W CA 2.545 59.889 57.345 -0.002 0.000 1.266 230 W CB -0.807 28.653 29.460 -0.001 0.000 1.150 230 W HN 0.938 nan 8.180 nan 0.000 0.496 231 A N 0.219 123.181 122.820 0.237 0.000 1.930 231 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 231 A C 1.786 179.401 177.584 0.051 0.000 1.175 231 A CA 1.852 53.972 52.037 0.140 0.000 0.627 231 A CB -0.866 18.206 19.000 0.119 0.000 0.815 231 A HN 0.434 nan 8.150 nan 0.000 0.443 232 E N -0.737 119.483 120.200 0.034 0.000 2.077 232 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 232 E C 2.062 178.640 176.600 -0.036 0.000 0.989 232 E CA 1.631 58.033 56.400 0.003 0.000 0.800 232 E CB -0.331 29.372 29.700 0.005 0.000 0.746 232 E HN 0.584 nan 8.360 nan 0.000 0.452 233 T N 1.289 115.793 114.554 -0.083 0.000 2.746 233 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 233 T C 1.688 176.292 174.700 -0.159 0.000 1.039 233 T CA 1.006 63.014 62.100 -0.153 0.000 1.142 233 T CB -0.077 68.629 68.868 -0.271 0.000 0.866 233 T HN 0.080 nan 8.240 nan 0.000 0.444 234 K N 0.889 121.195 120.400 -0.156 0.000 2.063 234 K HA -0.078 4.240 4.320 -0.002 0.000 0.208 234 K C 2.783 179.357 176.600 -0.042 0.000 1.048 234 K CA 1.286 57.517 56.287 -0.094 0.000 0.928 234 K CB -0.354 32.136 32.500 -0.018 0.000 0.713 234 K HN 0.240 nan 8.250 nan 0.000 0.442 235 S N 1.361 117.048 115.700 -0.023 0.000 2.356 235 S HA -0.148 4.321 4.470 -0.002 0.000 0.223 235 S C 1.982 176.572 174.600 -0.016 0.000 1.032 235 S CA 1.030 59.225 58.200 -0.009 0.000 1.005 235 S CB -0.230 62.972 63.200 0.002 0.000 0.867 235 S HN 0.242 nan 8.310 nan 0.000 0.449 236 L N 2.102 123.309 121.223 -0.026 0.000 2.042 236 L HA 0.005 4.344 4.340 -0.002 0.000 0.210 236 L C 2.396 179.247 176.870 -0.030 0.000 1.076 236 L CA 2.088 56.913 54.840 -0.025 0.000 0.749 236 L CB -0.864 41.178 42.059 -0.029 0.000 0.893 236 L HN 0.265 nan 8.230 nan 0.000 0.432 237 R N 0.422 120.894 120.500 -0.048 0.000 2.091 237 R HA -0.119 4.220 4.340 -0.002 0.000 0.238 237 R C 2.104 178.389 176.300 -0.025 0.000 1.136 237 R CA 1.732 57.804 56.100 -0.046 0.000 0.959 237 R CB -1.058 29.199 30.300 -0.070 0.000 0.856 237 R HN 0.492 nan 8.270 nan 0.000 0.437 238 A N -0.284 122.525 122.820 -0.018 0.000 2.070 238 A HA -0.058 4.261 4.320 -0.002 0.000 0.220 238 A C 1.529 179.109 177.584 -0.005 0.000 1.159 238 A CA 1.489 53.522 52.037 -0.007 0.000 0.656 238 A CB -0.178 18.821 19.000 -0.002 0.000 0.800 238 A HN 0.345 nan 8.150 nan 0.000 0.453 239 R N -2.179 118.316 120.500 -0.007 0.000 2.642 239 R HA 0.248 4.587 4.340 -0.002 0.000 0.435 239 R C -1.033 175.263 176.300 -0.006 0.000 1.046 239 R CA -0.077 56.020 56.100 -0.005 0.000 1.103 239 R CB 0.835 31.134 30.300 -0.003 0.000 1.425 239 R HN 0.368 nan 8.270 nan 0.000 0.586 240 C N -0.240 119.055 119.300 -0.009 0.000 2.397 240 C HA 0.666 5.124 4.460 -0.002 0.000 0.325 240 C C 1.179 176.165 174.990 -0.007 0.000 1.201 240 C CA -0.366 58.646 59.018 -0.009 0.000 1.377 240 C CB 1.074 28.806 27.740 -0.014 0.000 2.038 240 C HN 0.582 nan 8.230 nan 0.000 0.457 241 A N 4.766 127.583 122.820 -0.004 0.000 2.238 241 A HA 0.364 4.683 4.320 -0.002 0.000 0.210 241 A C 0.402 177.987 177.584 0.002 0.000 1.179 241 A CA 0.327 52.364 52.037 -0.001 0.000 0.827 241 A CB -0.152 18.849 19.000 0.000 0.000 0.856 241 A HN 0.686 nan 8.150 nan 0.000 0.488 242 L N 1.100 122.322 121.223 -0.002 0.000 2.418 242 L HA 0.364 4.702 4.340 -0.002 0.000 0.265 242 L C -2.082 174.791 176.870 0.005 0.000 1.143 242 L CA -2.214 52.626 54.840 0.000 0.000 0.809 242 L CB 0.189 42.242 42.059 -0.009 0.000 1.124 242 L HN 0.052 nan 8.230 nan 0.000 0.456 243 P HA 0.174 nan 4.420 nan 0.000 0.271 243 P C -0.965 176.346 177.300 0.018 0.000 1.216 243 P CA -0.361 62.757 63.100 0.029 0.000 0.776 243 P CB 0.835 32.574 31.700 0.064 0.000 0.881 244 L N 3.445 124.674 121.223 0.011 0.000 2.362 244 L HA 0.529 4.868 4.340 -0.002 0.000 0.275 244 L C -0.711 176.161 176.870 0.003 0.000 0.998 244 L CA -0.633 54.202 54.840 -0.008 0.000 0.820 244 L CB 1.526 43.563 42.059 -0.038 0.000 1.270 244 L HN 0.282 nan 8.230 nan 0.000 0.415 245 L N 4.982 126.211 121.223 0.010 0.000 2.356 245 L HA 0.622 4.960 4.340 -0.002 0.000 0.277 245 L C -1.361 175.506 176.870 -0.004 0.000 0.996 245 L CA -0.402 54.453 54.840 0.026 0.000 0.822 245 L CB 1.352 43.460 42.059 0.081 0.000 1.256 245 L HN 0.523 nan 8.230 nan 0.000 0.413 246 L N 4.360 125.572 121.223 -0.019 0.000 2.334 246 L HA 0.467 4.806 4.340 -0.002 0.000 0.275 246 L C -0.360 176.513 176.870 0.005 0.000 1.036 246 L CA -0.317 54.502 54.840 -0.036 0.000 0.807 246 L CB 1.687 43.693 42.059 -0.088 0.000 1.231 246 L HN 0.678 nan 8.230 nan 0.000 0.438 247 D N 0.134 120.540 120.400 0.011 0.000 3.000 247 D HA -0.007 4.631 4.640 -0.002 0.000 0.190 247 D C 1.409 177.722 176.300 0.021 0.000 1.503 247 D CA 0.229 54.254 54.000 0.041 0.000 1.496 247 D CB 0.271 41.114 40.800 0.071 0.000 1.163 247 D HN 0.490 nan 8.370 nan 0.000 0.231 248 E N 0.373 120.549 120.200 -0.039 0.000 2.147 248 E HA -0.109 4.240 4.350 -0.002 0.000 0.199 248 E C 2.048 178.624 176.600 -0.040 0.000 1.005 248 E CA 0.980 57.291 56.400 -0.149 0.000 0.810 248 E CB -0.179 29.379 29.700 -0.237 0.000 0.736 248 E HN 0.339 nan 8.360 nan 0.000 0.460 249 L N 0.368 121.603 121.223 0.020 0.000 2.465 249 L HA -0.010 4.328 4.340 -0.002 0.000 0.224 249 L C 0.242 177.239 176.870 0.211 0.000 1.145 249 L CA 0.050 54.971 54.840 0.134 0.000 0.834 249 L CB 0.005 42.141 42.059 0.128 0.000 0.944 249 L HN 0.104 nan 8.230 nan 0.000 0.451 250 I N 0.309 120.955 120.570 0.127 0.000 2.337 250 I HA 0.142 4.311 4.170 -0.002 0.000 0.285 250 I C 0.514 176.685 176.117 0.090 0.000 1.041 250 I CA 0.309 61.690 61.300 0.134 0.000 1.199 250 I CB 1.194 39.255 38.000 0.102 0.000 1.370 250 I HN 0.252 nan 8.210 nan 0.000 0.470 251 Q N 2.583 122.436 119.800 0.089 0.000 2.532 251 Q HA 0.091 4.430 4.340 -0.002 0.000 0.247 251 Q C 0.788 176.840 176.000 0.087 0.000 0.872 251 Q CA 0.329 56.178 55.803 0.077 0.000 0.963 251 Q CB 0.773 29.549 28.738 0.062 0.000 1.159 251 Q HN 0.757 nan 8.270 nan 0.000 0.598 252 T N -1.578 113.026 114.554 0.083 0.000 2.936 252 T HA 0.252 4.600 4.350 -0.002 0.000 0.282 252 T C 0.611 175.353 174.700 0.070 0.000 1.003 252 T CA -0.559 61.597 62.100 0.093 0.000 1.005 252 T CB 1.524 70.440 68.868 0.080 0.000 1.097 252 T HN -0.123 nan 8.240 nan 0.000 0.532 253 E N 0.488 120.727 120.200 0.065 0.000 2.110 253 E HA -0.051 4.298 4.350 -0.002 0.000 0.193 253 E C 2.391 179.014 176.600 0.038 0.000 0.988 253 E CA 1.931 58.354 56.400 0.037 0.000 0.804 253 E CB -0.784 28.930 29.700 0.023 0.000 0.745 253 E HN 0.923 nan 8.360 nan 0.000 0.458 254 T N -0.756 113.818 114.554 0.033 0.000 2.867 254 T HA -0.153 4.196 4.350 -0.002 0.000 0.268 254 T C 1.267 175.958 174.700 -0.015 0.000 1.057 254 T CA 1.228 63.331 62.100 0.005 0.000 1.136 254 T CB -0.255 68.605 68.868 -0.013 0.000 0.874 254 T HN -0.068 nan 8.240 nan 0.000 0.466 255 D N 1.233 121.634 120.400 0.002 0.000 2.123 255 D HA -0.043 4.596 4.640 -0.002 0.000 0.196 255 D C 1.948 178.357 176.300 0.181 0.000 0.992 255 D CA 0.683 54.706 54.000 0.038 0.000 0.833 255 D CB -0.427 40.444 40.800 0.118 0.000 0.954 255 D HN 0.256 nan 8.370 nan 0.000 0.455 256 L N 0.806 122.107 121.223 0.130 0.000 2.093 256 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 256 L C 2.063 179.005 176.870 0.120 0.000 1.085 256 L CA 0.927 55.846 54.840 0.130 0.000 0.755 256 L CB -0.404 41.697 42.059 0.071 0.000 0.904 256 L HN -0.020 nan 8.230 nan 0.000 0.435 257 I N -0.370 120.248 120.570 0.080 0.000 2.226 257 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 257 I C 2.637 178.809 176.117 0.092 0.000 1.100 257 I CA 1.435 62.773 61.300 0.064 0.000 1.374 257 I CB -1.872 36.146 38.000 0.031 0.000 1.057 257 I HN 0.256 nan 8.210 nan 0.000 0.413 258 A N 0.903 123.777 122.820 0.089 0.000 1.902 258 A HA -0.104 4.214 4.320 -0.002 0.000 0.217 258 A C 2.583 180.429 177.584 0.436 0.000 1.181 258 A CA 1.952 54.063 52.037 0.123 0.000 0.623 258 A CB -0.755 18.106 19.000 -0.232 0.000 0.818 258 A HN 0.413 nan 8.150 nan 0.000 0.443 259 A N -0.072 123.067 122.820 0.533 0.000 1.902 259 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 259 A C 2.115 179.801 177.584 0.171 0.000 1.181 259 A CA 1.548 53.795 52.037 0.350 0.000 0.623 259 A CB -0.589 18.535 19.000 0.207 0.000 0.818 259 A HN 0.502 nan 8.150 nan 0.000 0.443 260 I N -1.105 119.548 120.570 0.138 0.000 2.179 260 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 260 I C 2.650 178.819 176.117 0.086 0.000 1.088 260 I CA 1.714 63.066 61.300 0.086 0.000 1.357 260 I CB -0.249 37.790 38.000 0.065 0.000 1.051 260 I HN 0.305 nan 8.210 nan 0.000 0.409 261 R N 1.337 121.898 120.500 0.102 0.000 2.091 261 R HA -0.197 4.142 4.340 -0.002 0.000 0.238 261 R C 1.454 177.815 176.300 0.100 0.000 1.136 261 R CA 1.861 58.014 56.100 0.089 0.000 0.959 261 R CB -0.422 29.927 30.300 0.082 0.000 0.856 261 R HN 0.275 nan 8.270 nan 0.000 0.437 262 D N 0.145 120.633 120.400 0.148 0.000 2.340 262 D HA -0.017 4.622 4.640 -0.002 0.000 0.220 262 D C -0.263 176.079 176.300 0.070 0.000 1.039 262 D CA 0.540 54.623 54.000 0.138 0.000 0.866 262 D CB -0.195 40.754 40.800 0.247 0.000 0.913 262 D HN 0.275 nan 8.370 nan 0.000 0.523 263 D N 0.395 120.830 120.400 0.058 0.000 2.740 263 D HA -0.217 4.422 4.640 -0.002 0.000 0.231 263 D C 0.744 177.042 176.300 -0.004 0.000 1.194 263 D CA 0.083 54.099 54.000 0.027 0.000 0.673 263 D CB -0.960 39.854 40.800 0.023 0.000 0.995 263 D HN 0.180 nan 8.370 nan 0.000 0.411 264 L N 0.018 121.225 121.223 -0.027 0.000 2.463 264 L HA 0.264 4.603 4.340 -0.002 0.000 0.219 264 L C 0.739 177.539 176.870 -0.117 0.000 1.088 264 L CA 1.255 56.027 54.840 -0.113 0.000 0.849 264 L CB 0.417 42.328 42.059 -0.246 0.000 1.012 264 L HN 0.658 nan 8.230 nan 0.000 0.468 265 C N -3.914 115.345 119.300 -0.068 0.000 3.321 265 C HA 0.528 4.986 4.460 -0.002 0.000 0.329 265 C C 0.236 175.218 174.990 -0.014 0.000 1.394 265 C CA -0.682 58.305 59.018 -0.051 0.000 1.291 265 C CB 0.995 28.692 27.740 -0.071 0.000 1.606 265 C HN 0.247 nan 8.230 nan 0.000 0.463 266 D N 0.232 120.634 120.400 0.002 0.000 2.433 266 D HA 0.385 5.023 4.640 -0.002 0.000 0.211 266 D C 0.649 176.966 176.300 0.028 0.000 1.114 266 D CA 0.822 54.834 54.000 0.020 0.000 0.837 266 D CB 1.371 42.191 40.800 0.033 0.000 0.984 266 D HN 1.096 nan 8.370 nan 0.000 0.505 267 G N 0.160 108.976 108.800 0.026 0.000 2.646 267 G HA2 0.457 4.415 3.960 -0.002 0.000 0.291 267 G HA3 0.457 4.415 3.960 -0.002 0.000 0.291 267 G C -2.018 172.897 174.900 0.025 0.000 1.445 267 G CA -0.489 44.630 45.100 0.033 0.000 0.814 267 G HN -0.006 nan 8.290 nan 0.000 0.495 268 V N -0.341 119.585 119.914 0.020 0.000 2.841 268 V HA 0.848 4.967 4.120 -0.002 0.000 0.310 268 V C 0.220 176.327 176.094 0.023 0.000 1.090 268 V CA 0.072 62.383 62.300 0.019 0.000 0.930 268 V CB 2.038 33.868 31.823 0.012 0.000 1.014 268 V HN 1.527 nan 8.190 nan 0.000 0.425 269 G N 6.508 115.329 108.800 0.034 0.000 2.457 269 G HA2 0.544 4.503 3.960 -0.002 0.000 0.316 269 G HA3 0.544 4.503 3.960 -0.002 0.000 0.316 269 G C -0.700 174.215 174.900 0.025 0.000 1.030 269 G CA -0.424 44.697 45.100 0.035 0.000 1.073 269 G HN 0.720 nan 8.290 nan 0.000 0.430 270 L N 2.526 123.750 121.223 0.002 0.000 2.264 270 L HA 0.432 4.770 4.340 -0.002 0.000 0.289 270 L C 0.246 177.110 176.870 -0.010 0.000 1.044 270 L CA -0.429 54.407 54.840 -0.007 0.000 0.807 270 L CB 1.361 43.399 42.059 -0.035 0.000 1.192 270 L HN 0.332 nan 8.230 nan 0.000 0.425 271 K N 2.366 122.772 120.400 0.010 0.000 2.413 271 K HA 0.281 4.600 4.320 -0.002 0.000 0.257 271 K C 0.740 177.348 176.600 0.013 0.000 0.946 271 K CA -0.640 55.650 56.287 0.005 0.000 0.823 271 K CB 2.628 35.142 32.500 0.023 0.000 1.109 271 K HN 0.282 nan 8.250 nan 0.000 0.427 272 V N 1.316 121.226 119.914 -0.006 0.000 2.250 272 V HA -0.340 3.779 4.120 -0.002 0.000 0.250 272 V C 2.151 178.269 176.094 0.039 0.000 1.060 272 V CA 2.652 64.950 62.300 -0.003 0.000 1.030 272 V CB -0.568 31.247 31.823 -0.014 0.000 0.643 272 V HN 0.952 nan 8.190 nan 0.000 0.445 273 S N -0.577 115.156 115.700 0.054 0.000 2.489 273 S HA -0.152 4.317 4.470 -0.002 0.000 0.228 273 S C 1.907 176.571 174.600 0.106 0.000 0.995 273 S CA 1.308 59.559 58.200 0.086 0.000 0.934 273 S CB -0.256 62.994 63.200 0.082 0.000 0.771 273 S HN 0.661 nan 8.310 nan 0.000 0.522 274 K N 0.719 121.182 120.400 0.105 0.000 2.076 274 K HA -0.027 4.292 4.320 -0.002 0.000 0.204 274 K C 2.107 178.771 176.600 0.106 0.000 1.051 274 K CA 1.128 57.486 56.287 0.119 0.000 0.949 274 K CB -0.099 32.485 32.500 0.140 0.000 0.726 274 K HN 0.222 nan 8.250 nan 0.000 0.443 275 Q N -0.644 119.209 119.800 0.087 0.000 2.172 275 Q HA 0.048 4.387 4.340 -0.002 0.000 0.200 275 Q C 1.227 177.317 176.000 0.150 0.000 0.964 275 Q CA 1.445 57.298 55.803 0.084 0.000 0.855 275 Q CB 0.276 29.027 28.738 0.021 0.000 0.918 275 Q HN 0.610 nan 8.270 nan 0.000 0.444 276 G N -1.151 107.747 108.800 0.165 0.000 2.147 276 G HA2 0.186 4.145 3.960 -0.002 0.000 0.128 276 G HA3 0.186 4.145 3.960 -0.002 0.000 0.128 276 G C 0.402 175.469 174.900 0.279 0.000 1.026 276 G CA 0.028 45.299 45.100 0.285 0.000 0.693 276 G HN 0.780 nan 8.290 nan 0.000 0.499 277 G N -0.966 107.909 108.800 0.125 0.000 2.409 277 G HA2 0.194 4.152 3.960 -0.002 0.000 0.421 277 G HA3 0.194 4.152 3.960 -0.002 0.000 0.421 277 G C 0.647 175.502 174.900 -0.075 0.000 1.259 277 G CA -0.134 45.012 45.100 0.076 0.000 1.011 277 G HN 0.759 nan 8.290 nan 0.000 0.497 278 I N 0.947 121.418 120.570 -0.166 0.000 2.179 278 I HA -0.098 4.071 4.170 -0.002 0.000 0.242 278 I C 3.074 178.860 176.117 -0.552 0.000 1.088 278 I CA 2.675 63.672 61.300 -0.505 0.000 1.357 278 I CB -2.157 35.213 38.000 -1.050 0.000 1.051 278 I HN 0.675 nan 8.210 nan 0.000 0.409 279 T N 2.835 117.206 114.554 -0.306 0.000 2.607 279 T HA -0.096 4.253 4.350 -0.002 0.000 0.267 279 T C -0.285 174.156 174.700 -0.432 0.000 1.049 279 T CA 2.045 64.000 62.100 -0.242 0.000 1.162 279 T CB -1.499 67.341 68.868 -0.048 0.000 0.863 279 T HN 0.325 nan 8.240 nan 0.000 0.424 280 P HA 0.057 nan 4.420 nan 0.000 0.222 280 P C 1.580 178.731 177.300 -0.248 0.000 1.153 280 P CA 0.812 63.651 63.100 -0.435 0.000 0.798 280 P CB -0.158 31.314 31.700 -0.381 0.000 0.796 281 M N -0.498 118.964 119.600 -0.230 0.000 2.108 281 M HA -0.098 4.381 4.480 -0.002 0.000 0.261 281 M C 2.314 178.488 176.300 -0.210 0.000 1.066 281 M CA 1.488 56.673 55.300 -0.192 0.000 1.107 281 M CB -1.482 30.997 32.600 -0.202 0.000 1.356 281 M HN -0.008 nan 8.290 nan 0.000 0.406 282 L N -1.083 119.974 121.223 -0.276 0.000 2.072 282 L HA -0.187 4.152 4.340 -0.002 0.000 0.205 282 L C 2.629 179.394 176.870 -0.175 0.000 1.079 282 L CA 1.009 55.699 54.840 -0.249 0.000 0.752 282 L CB -0.552 41.310 42.059 -0.327 0.000 0.906 282 L HN 0.278 nan 8.230 nan 0.000 0.436 283 R N -0.175 120.216 120.500 -0.183 0.000 2.081 283 R HA -0.172 4.167 4.340 -0.002 0.000 0.235 283 R C 2.284 178.525 176.300 -0.098 0.000 1.131 283 R CA 1.389 57.409 56.100 -0.133 0.000 0.960 283 R CB -0.287 29.915 30.300 -0.163 0.000 0.856 283 R HN 0.475 nan 8.270 nan 0.000 0.436 284 Q N -0.162 119.575 119.800 -0.105 0.000 2.187 284 Q HA -0.078 4.261 4.340 -0.002 0.000 0.199 284 Q C 2.129 178.089 176.000 -0.066 0.000 0.957 284 Q CA 0.790 56.553 55.803 -0.067 0.000 0.857 284 Q CB -0.002 28.704 28.738 -0.054 0.000 0.929 284 Q HN 0.231 nan 8.270 nan 0.000 0.453 285 R N 0.683 121.128 120.500 -0.092 0.000 2.081 285 R HA -0.155 4.183 4.340 -0.002 0.000 0.235 285 R C 2.142 178.398 176.300 -0.073 0.000 1.131 285 R CA 1.335 57.380 56.100 -0.091 0.000 0.960 285 R CB -0.235 29.996 30.300 -0.115 0.000 0.856 285 R HN 0.232 nan 8.270 nan 0.000 0.436 286 A N 0.839 123.618 122.820 -0.069 0.000 1.908 286 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 286 A C 2.135 179.699 177.584 -0.033 0.000 1.181 286 A CA 1.567 53.576 52.037 -0.048 0.000 0.627 286 A CB -0.487 18.487 19.000 -0.043 0.000 0.818 286 A HN 0.373 nan 8.150 nan 0.000 0.445 287 I N -0.443 120.109 120.570 -0.030 0.000 2.233 287 I HA -0.212 3.957 4.170 -0.002 0.000 0.243 287 I C 2.975 179.085 176.117 -0.012 0.000 1.093 287 I CA 0.986 62.278 61.300 -0.014 0.000 1.380 287 I CB -0.370 37.626 38.000 -0.006 0.000 1.067 287 I HN 0.332 nan 8.210 nan 0.000 0.413 288 A N 0.846 123.653 122.820 -0.022 0.000 1.902 288 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 288 A C 2.547 180.111 177.584 -0.033 0.000 1.181 288 A CA 1.949 53.971 52.037 -0.024 0.000 0.623 288 A CB -0.936 18.043 19.000 -0.035 0.000 0.818 288 A HN 0.426 nan 8.150 nan 0.000 0.443 289 A N -0.140 122.653 122.820 -0.045 0.000 1.902 289 A HA 0.127 4.446 4.320 -0.002 0.000 0.217 289 A C 2.505 180.080 177.584 -0.014 0.000 1.181 289 A CA 2.197 54.206 52.037 -0.046 0.000 0.623 289 A CB -1.037 17.932 19.000 -0.052 0.000 0.818 289 A HN 1.115 nan 8.150 nan 0.000 0.443 290 A N -0.383 122.432 122.820 -0.008 0.000 1.933 290 A HA 0.198 4.517 4.320 -0.002 0.000 0.218 290 A C 2.316 179.906 177.584 0.010 0.000 1.175 290 A CA 1.879 53.918 52.037 0.004 0.000 0.628 290 A CB -0.757 18.245 19.000 0.003 0.000 0.814 290 A HN 1.108 nan 8.150 nan 0.000 0.444 291 A N -1.816 121.008 122.820 0.007 0.000 2.208 291 A HA 0.402 4.721 4.320 -0.002 0.000 0.209 291 A C 1.817 179.409 177.584 0.013 0.000 1.161 291 A CA 1.197 53.242 52.037 0.012 0.000 0.782 291 A CB -0.941 18.068 19.000 0.014 0.000 0.816 291 A HN 1.883 nan 8.150 nan 0.000 0.477 292 G N -1.191 107.615 108.800 0.009 0.000 2.160 292 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.251 292 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.251 292 G C 0.145 175.042 174.900 -0.004 0.000 1.008 292 G CA 0.489 45.596 45.100 0.013 0.000 0.724 292 G HN 0.435 nan 8.290 nan 0.000 0.514 293 M N 0.967 120.557 119.600 -0.016 0.000 2.188 293 M HA 0.419 4.898 4.480 -0.002 0.000 0.354 293 M C 1.280 177.550 176.300 -0.051 0.000 1.342 293 M CA -0.422 54.867 55.300 -0.018 0.000 1.117 293 M CB 1.233 33.827 32.600 -0.011 0.000 1.670 293 M HN 0.385 nan 8.290 nan 0.000 0.466 294 V N 2.426 122.313 119.914 -0.044 0.000 3.051 294 V HA 0.431 4.550 4.120 -0.002 0.000 0.306 294 V C -0.225 175.822 176.094 -0.078 0.000 1.083 294 V CA -0.457 61.789 62.300 -0.089 0.000 1.104 294 V CB 0.828 32.603 31.823 -0.080 0.000 1.027 294 V HN 0.921 nan 8.190 nan 0.000 0.483 295 M N 3.100 122.626 119.600 -0.124 0.000 2.213 295 M HA 0.373 4.852 4.480 -0.002 0.000 0.286 295 M C -0.486 175.740 176.300 -0.123 0.000 1.008 295 M CA -0.106 55.135 55.300 -0.098 0.000 0.937 295 M CB 2.198 34.734 32.600 -0.107 0.000 1.600 295 M HN 0.835 nan 8.290 nan 0.000 0.450 296 S N 2.279 117.939 115.700 -0.066 0.000 2.475 296 S HA 0.589 5.058 4.470 -0.002 0.000 0.281 296 S C -0.696 173.872 174.600 -0.054 0.000 1.198 296 S CA -0.572 57.591 58.200 -0.061 0.000 1.063 296 S CB 0.605 63.824 63.200 0.032 0.000 0.972 296 S HN 0.498 nan 8.310 nan 0.000 0.486 297 V N 6.825 126.697 119.914 -0.069 0.000 2.311 297 V HA 0.443 4.562 4.120 -0.002 0.000 0.275 297 V C 0.140 176.206 176.094 -0.046 0.000 1.022 297 V CA -0.291 61.969 62.300 -0.067 0.000 0.830 297 V CB 0.748 32.517 31.823 -0.090 0.000 1.012 297 V HN 0.921 nan 8.190 nan 0.000 0.452 298 Q N 2.561 122.337 119.800 -0.041 0.000 3.093 298 Q HA 0.635 4.974 4.340 -0.002 0.000 0.330 298 Q C -1.412 174.563 176.000 -0.041 0.000 0.947 298 Q CA -0.952 54.828 55.803 -0.038 0.000 0.801 298 Q CB 2.193 30.897 28.738 -0.056 0.000 1.470 298 Q HN 0.619 nan 8.270 nan 0.000 0.498 299 D N -1.117 119.245 120.400 -0.063 0.000 2.626 299 D HA 0.208 4.846 4.640 -0.002 0.000 0.278 299 D C 0.336 176.544 176.300 -0.153 0.000 1.211 299 D CA 0.059 54.020 54.000 -0.066 0.000 0.903 299 D CB 1.808 42.590 40.800 -0.030 0.000 1.408 299 D HN 0.579 nan 8.370 nan 0.000 0.454 300 T N -1.277 113.190 114.554 -0.144 0.000 2.622 300 T HA 0.066 4.415 4.350 -0.002 0.000 0.266 300 T C 1.097 175.606 174.700 -0.319 0.000 1.047 300 T CA 1.414 63.349 62.100 -0.275 0.000 1.159 300 T CB -0.152 68.662 68.868 -0.090 0.000 0.863 300 T HN 0.378 nan 8.240 nan 0.000 0.422 301 V N -1.362 118.435 119.914 -0.196 0.000 3.265 301 V HA 0.598 4.717 4.120 -0.002 0.000 0.275 301 V C -0.767 175.230 176.094 -0.161 0.000 1.684 301 V CA 0.047 62.193 62.300 -0.257 0.000 1.032 301 V CB 1.387 32.917 31.823 -0.489 0.000 1.250 301 V HN 1.170 nan 8.190 nan 0.000 0.468 302 G N 1.583 110.297 108.800 -0.144 0.000 2.317 302 G HA2 0.612 4.571 3.960 -0.002 0.000 0.293 302 G HA3 0.612 4.571 3.960 -0.002 0.000 0.293 302 G C -0.500 174.393 174.900 -0.011 0.000 1.287 302 G CA 0.480 45.554 45.100 -0.044 0.000 0.850 302 G HN 1.964 nan 8.290 nan 0.000 0.515 303 S N -1.123 114.592 115.700 0.024 0.000 2.495 303 S HA 0.403 4.871 4.470 -0.002 0.000 0.273 303 S C 1.363 175.998 174.600 0.058 0.000 1.156 303 S CA 0.464 58.678 58.200 0.024 0.000 1.032 303 S CB 0.777 63.986 63.200 0.014 0.000 1.160 303 S HN 0.561 nan 8.310 nan 0.000 0.489 304 Q N 0.160 119.990 119.800 0.050 0.000 2.226 304 Q HA 0.155 4.494 4.340 -0.002 0.000 0.204 304 Q C 1.863 177.942 176.000 0.131 0.000 0.975 304 Q CA 1.446 57.320 55.803 0.117 0.000 0.866 304 Q CB -0.759 28.014 28.738 0.059 0.000 0.915 304 Q HN 0.672 nan 8.270 nan 0.000 0.440 305 I N -0.622 119.984 120.570 0.061 0.000 2.233 305 I HA -0.253 3.916 4.170 -0.002 0.000 0.243 305 I C 2.363 178.535 176.117 0.092 0.000 1.093 305 I CA 1.177 62.513 61.300 0.059 0.000 1.380 305 I CB -0.485 37.535 38.000 0.034 0.000 1.067 305 I HN 0.197 nan 8.210 nan 0.000 0.413 306 S N 1.123 116.879 115.700 0.094 0.000 2.359 306 S HA -0.264 4.205 4.470 -0.002 0.000 0.224 306 S C 2.151 176.817 174.600 0.109 0.000 1.035 306 S CA 1.515 59.767 58.200 0.087 0.000 1.018 306 S CB -0.555 62.684 63.200 0.066 0.000 0.876 306 S HN 0.427 nan 8.310 nan 0.000 0.448 307 F N 2.567 122.509 119.950 -0.012 0.000 2.161 307 F HA 0.023 4.547 4.527 -0.005 0.000 0.300 307 F C 2.321 178.117 175.800 -0.006 0.000 1.089 307 F CA 1.069 59.056 58.000 -0.021 0.000 1.282 307 F CB -1.091 37.892 39.000 -0.029 0.000 1.010 307 F HN 0.290 nan 8.300 nan 0.000 0.485 308 A N 0.490 123.244 122.820 -0.109 0.000 1.883 308 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 308 A C 2.490 180.034 177.584 -0.067 0.000 1.186 308 A CA 2.090 54.042 52.037 -0.142 0.000 0.624 308 A CB -1.618 17.411 19.000 0.048 0.000 0.822 308 A HN 0.515 nan 8.150 nan 0.000 0.444 309 A N 0.046 122.851 122.820 -0.024 0.000 1.865 309 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 309 A C 2.134 179.664 177.584 -0.091 0.000 1.191 309 A CA 1.611 53.632 52.037 -0.027 0.000 0.623 309 A CB -0.723 18.273 19.000 -0.008 0.000 0.826 309 A HN 0.509 nan 8.150 nan 0.000 0.444 310 I N -0.949 119.550 120.570 -0.119 0.000 2.151 310 I HA -0.276 3.892 4.170 -0.002 0.000 0.243 310 I C 2.472 178.456 176.117 -0.222 0.000 1.080 310 I CA 1.565 62.785 61.300 -0.134 0.000 1.339 310 I CB -0.354 37.610 38.000 -0.061 0.000 1.039 310 I HN 0.391 nan 8.210 nan 0.000 0.409 311 L N 0.092 121.058 121.223 -0.429 0.000 2.056 311 L HA -0.205 4.134 4.340 -0.002 0.000 0.207 311 L C 2.628 179.281 176.870 -0.362 0.000 1.078 311 L CA 1.966 56.497 54.840 -0.516 0.000 0.749 311 L CB -0.992 40.498 42.059 -0.947 0.000 0.901 311 L HN 0.243 nan 8.230 nan 0.000 0.433 312 H N -0.636 118.284 119.070 -0.250 0.000 2.353 312 H HA -0.099 4.456 4.556 -0.002 0.000 0.300 312 H C 2.338 177.564 175.328 -0.170 0.000 1.090 312 H CA 2.050 57.991 56.048 -0.178 0.000 1.327 312 H CB -0.101 29.573 29.762 -0.147 0.000 1.383 312 H HN 0.335 nan 8.280 nan 0.000 0.508 313 L N 0.067 121.247 121.223 -0.071 0.000 2.046 313 L HA -0.136 4.202 4.340 -0.002 0.000 0.208 313 L C 2.902 179.698 176.870 -0.125 0.000 1.077 313 L CA 0.946 55.710 54.840 -0.126 0.000 0.747 313 L CB -0.434 41.533 42.059 -0.154 0.000 0.896 313 L HN 0.198 nan 8.230 nan 0.000 0.432 314 A N -0.672 122.069 122.820 -0.132 0.000 1.972 314 A HA -0.270 4.049 4.320 -0.002 0.000 0.219 314 A C 2.186 179.699 177.584 -0.119 0.000 1.169 314 A CA 1.672 53.633 52.037 -0.126 0.000 0.635 314 A CB -0.460 18.465 19.000 -0.124 0.000 0.810 314 A HN 0.386 nan 8.150 nan 0.000 0.446 315 Q N 0.659 120.384 119.800 -0.125 0.000 2.226 315 Q HA -0.102 4.236 4.340 -0.002 0.000 0.204 315 Q C 1.888 177.843 176.000 -0.075 0.000 0.975 315 Q CA 1.930 57.670 55.803 -0.105 0.000 0.866 315 Q CB -0.301 28.364 28.738 -0.123 0.000 0.915 315 Q HN 0.724 nan 8.270 nan 0.000 0.440 316 S N -2.270 113.385 115.700 -0.075 0.000 2.540 316 S HA 0.192 4.661 4.470 -0.002 0.000 0.218 316 S C 0.274 174.828 174.600 -0.078 0.000 0.977 316 S CA -0.382 57.779 58.200 -0.065 0.000 0.918 316 S CB 0.258 63.419 63.200 -0.065 0.000 0.806 316 S HN 0.080 nan 8.310 nan 0.000 0.496 317 T N 5.090 119.588 114.554 -0.093 0.000 2.869 317 T HA 0.399 4.748 4.350 -0.002 0.000 0.295 317 T C -2.758 171.884 174.700 -0.096 0.000 0.987 317 T CA -1.123 60.914 62.100 -0.105 0.000 1.109 317 T CB 0.867 69.660 68.868 -0.126 0.000 0.932 317 T HN 0.121 nan 8.240 nan 0.000 0.518 318 P HA 0.177 nan 4.420 nan 0.000 0.264 318 P C 0.593 177.827 177.300 -0.111 0.000 1.193 318 P CA -0.285 62.777 63.100 -0.062 0.000 0.763 318 P CB 0.585 32.247 31.700 -0.063 0.000 0.810 319 R N 3.127 123.614 120.500 -0.022 0.000 2.115 319 R HA -0.163 4.175 4.340 -0.002 0.000 0.230 319 R C 1.962 178.226 176.300 -0.059 0.000 1.111 319 R CA 1.804 57.873 56.100 -0.051 0.000 0.976 319 R CB -1.243 29.044 30.300 -0.022 0.000 0.870 319 R HN 0.707 nan 8.270 nan 0.000 0.445 320 H N -1.976 117.045 119.070 -0.083 0.000 2.462 320 H HA 0.067 4.622 4.556 -0.003 0.000 0.292 320 H C 1.455 176.725 175.328 -0.097 0.000 1.049 320 H CA 1.379 57.378 56.048 -0.082 0.000 1.334 320 H CB -0.154 29.574 29.762 -0.056 0.000 1.404 320 H HN 0.190 nan 8.280 nan 0.000 0.544 321 L N -0.002 120.847 121.223 -0.623 0.000 2.416 321 L HA 0.148 4.487 4.340 -0.002 0.000 0.216 321 L C 0.452 177.144 176.870 -0.297 0.000 1.098 321 L CA -0.390 54.189 54.840 -0.434 0.000 0.840 321 L CB 0.092 41.878 42.059 -0.456 0.000 0.981 321 L HN 0.208 nan 8.230 nan 0.000 0.462 322 L N 1.377 122.436 121.223 -0.273 0.000 2.455 322 L HA 0.085 4.424 4.340 -0.002 0.000 0.272 322 L C 0.276 176.939 176.870 -0.346 0.000 1.174 322 L CA 0.632 55.321 54.840 -0.252 0.000 0.869 322 L CB 0.137 42.077 42.059 -0.199 0.000 1.130 322 L HN 0.059 nan 8.230 nan 0.000 0.474 323 R N 4.357 124.617 120.500 -0.401 0.000 2.868 323 R HA 0.361 4.700 4.340 -0.002 0.000 0.289 323 R C -0.847 175.186 176.300 -0.446 0.000 1.443 323 R CA -0.316 55.370 56.100 -0.690 0.000 1.651 323 R CB -0.325 29.350 30.300 -1.041 0.000 1.242 323 R HN 0.887 nan 8.270 nan 0.000 0.621 324 C N -0.594 118.532 119.300 -0.290 0.000 0.168 324 C HA -0.117 4.342 4.460 -0.002 0.000 0.017 324 C C 0.725 175.664 174.990 -0.084 0.000 0.171 324 C CA -0.554 58.380 59.018 -0.141 0.000 0.499 324 C CB -0.865 26.836 27.740 -0.065 0.000 3.212 324 C HN 0.796 nan 8.230 nan 0.000 1.118 325 A N 1.087 123.887 122.820 -0.033 0.000 2.337 325 A HA 0.860 5.178 4.320 -0.002 0.000 0.331 325 A C -0.779 176.837 177.584 0.053 0.000 1.137 325 A CA -0.472 51.566 52.037 0.003 0.000 0.807 325 A CB 0.960 19.966 19.000 0.010 0.000 1.250 325 A HN 1.797 nan 8.150 nan 0.000 0.468 326 L N 1.025 122.285 121.223 0.061 0.000 2.276 326 L HA 0.436 4.775 4.340 -0.002 0.000 0.286 326 L C -0.544 176.407 176.870 0.136 0.000 1.061 326 L CA -0.146 54.728 54.840 0.056 0.000 0.807 326 L CB 1.114 43.169 42.059 -0.006 0.000 1.177 326 L HN 0.634 nan 8.230 nan 0.000 0.429 327 D N 2.613 123.037 120.400 0.039 0.000 2.441 327 D HA 0.092 4.731 4.640 -0.002 0.000 0.221 327 D C 1.151 177.324 176.300 -0.211 0.000 1.156 327 D CA 0.219 54.103 54.000 -0.194 0.000 0.896 327 D CB 1.085 41.699 40.800 -0.310 0.000 1.028 327 D HN 0.754 nan 8.370 nan 0.000 0.509 328 T N 1.184 115.661 114.554 -0.129 0.000 3.007 328 T HA -0.117 4.232 4.350 -0.002 0.000 0.270 328 T C 1.720 176.340 174.700 -0.134 0.000 1.107 328 T CA 0.602 62.646 62.100 -0.093 0.000 1.118 328 T CB -0.016 68.844 68.868 -0.013 0.000 0.889 328 T HN 0.312 nan 8.240 nan 0.000 0.506 329 R N 1.197 121.539 120.500 -0.263 0.000 2.152 329 R HA 0.161 4.499 4.340 -0.002 0.000 0.232 329 R C 2.765 178.988 176.300 -0.130 0.000 1.117 329 R CA 1.138 57.113 56.100 -0.207 0.000 0.981 329 R CB -0.514 29.593 30.300 -0.321 0.000 0.870 329 R HN 0.534 nan 8.270 nan 0.000 0.451 330 A N 0.412 123.150 122.820 -0.136 0.000 2.119 330 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 330 A C 1.927 179.508 177.584 -0.005 0.000 1.153 330 A CA 0.848 52.843 52.037 -0.069 0.000 0.692 330 A CB -0.191 18.758 19.000 -0.086 0.000 0.799 330 A HN 0.184 nan 8.150 nan 0.000 0.458 331 M N -0.493 119.111 119.600 0.007 0.000 2.435 331 M HA 0.047 4.525 4.480 -0.002 0.000 0.265 331 M C 0.942 177.338 176.300 0.160 0.000 1.104 331 M CA 1.164 56.520 55.300 0.093 0.000 1.140 331 M CB 0.191 32.802 32.600 0.019 0.000 1.372 331 M HN 0.503 nan 8.290 nan 0.000 0.456 332 T N -3.279 111.333 114.554 0.097 0.000 2.883 332 T HA 0.306 4.655 4.350 -0.002 0.000 0.296 332 T C 0.665 175.405 174.700 0.066 0.000 1.117 332 T CA -0.432 61.747 62.100 0.131 0.000 1.006 332 T CB 1.714 70.679 68.868 0.161 0.000 1.191 332 T HN 0.180 nan 8.240 nan 0.000 0.508 333 T N -0.865 113.728 114.554 0.065 0.000 3.129 333 T HA 0.452 4.801 4.350 -0.002 0.000 0.251 333 T C 1.045 175.760 174.700 0.025 0.000 1.117 333 T CA 0.133 62.254 62.100 0.036 0.000 1.034 333 T CB -0.542 68.346 68.868 0.034 0.000 0.968 333 T HN 1.069 nan 8.240 nan 0.000 0.526 334 A N 1.434 124.274 122.820 0.034 0.000 2.498 334 A HA 0.351 4.670 4.320 -0.002 0.000 0.239 334 A C 0.264 177.847 177.584 -0.001 0.000 1.068 334 A CA -0.259 51.791 52.037 0.020 0.000 0.766 334 A CB 0.022 19.041 19.000 0.032 0.000 1.003 334 A HN 0.602 nan 8.150 nan 0.000 0.497 335 E N 2.301 122.494 120.200 -0.012 0.000 3.568 335 E HA 0.264 4.613 4.350 -0.002 0.000 0.213 335 E C 0.075 176.648 176.600 -0.046 0.000 1.197 335 E CA -0.081 56.303 56.400 -0.026 0.000 1.126 335 E CB 0.591 30.279 29.700 -0.021 0.000 1.285 335 E HN 0.672 nan 8.360 nan 0.000 0.418 336 L N 0.244 121.432 121.223 -0.059 0.000 2.418 336 L HA 0.337 4.675 4.340 -0.002 0.000 0.218 336 L C 0.870 177.642 176.870 -0.162 0.000 1.125 336 L CA 0.234 55.011 54.840 -0.106 0.000 0.835 336 L CB 0.097 42.093 42.059 -0.105 0.000 0.953 336 L HN 0.235 nan 8.230 nan 0.000 0.454 337 A N -0.341 122.405 122.820 -0.123 0.000 2.608 337 A HA 0.537 4.855 4.320 -0.002 0.000 0.292 337 A C -1.185 176.358 177.584 -0.068 0.000 1.066 337 A CA -0.643 51.312 52.037 -0.137 0.000 0.676 337 A CB 1.150 20.035 19.000 -0.192 0.000 1.277 337 A HN 0.054 nan 8.150 nan 0.000 0.413 338 E N 0.079 120.245 120.200 -0.057 0.000 2.231 338 E HA 0.631 4.980 4.350 -0.002 0.000 0.277 338 E C -1.109 175.493 176.600 0.004 0.000 0.999 338 E CA -0.369 56.019 56.400 -0.019 0.000 0.827 338 E CB 2.279 31.969 29.700 -0.017 0.000 1.101 338 E HN 0.546 nan 8.360 nan 0.000 0.393 339 I N 1.630 122.220 120.570 0.034 0.000 2.644 339 I HA 0.146 4.315 4.170 -0.002 0.000 0.291 339 I C -1.419 174.733 176.117 0.058 0.000 1.180 339 I CA -0.614 60.720 61.300 0.057 0.000 1.040 339 I CB 1.824 39.883 38.000 0.098 0.000 1.255 339 I HN 0.367 nan 8.210 nan 0.000 0.422 340 D N 7.293 127.718 120.400 0.042 0.000 2.551 340 D HA 0.487 5.126 4.640 -0.002 0.000 0.223 340 D C -0.477 175.841 176.300 0.030 0.000 1.144 340 D CA 0.266 54.285 54.000 0.031 0.000 1.025 340 D CB 0.550 41.361 40.800 0.020 0.000 1.085 340 D HN 0.581 nan 8.370 nan 0.000 0.506 341 A N 4.041 126.898 122.820 0.062 0.000 3.158 341 A HA 0.349 4.668 4.320 -0.002 0.000 0.302 341 A C -2.646 174.995 177.584 0.094 0.000 1.162 341 A CA -0.993 51.090 52.037 0.077 0.000 0.824 341 A CB 0.747 19.814 19.000 0.112 0.000 1.322 341 A HN 0.217 nan 8.150 nan 0.000 0.510 342 P HA 0.237 nan 4.420 nan 0.000 0.275 342 P C -0.185 177.110 177.300 -0.007 0.000 1.228 342 P CA -0.211 62.893 63.100 0.007 0.000 0.786 342 P CB 1.143 32.838 31.700 -0.008 0.000 0.927 343 L N 4.043 125.244 121.223 -0.035 0.000 2.456 343 L HA 0.154 4.492 4.340 -0.002 0.000 0.277 343 L C 0.711 177.527 176.870 -0.090 0.000 1.124 343 L CA 0.068 54.868 54.840 -0.067 0.000 0.880 343 L CB -0.144 41.871 42.059 -0.074 0.000 1.192 343 L HN 0.307 nan 8.230 nan 0.000 0.463 344 R N 3.071 123.506 120.500 -0.108 0.000 2.534 344 R HA 0.224 4.563 4.340 -0.002 0.000 0.301 344 R C -0.608 175.593 176.300 -0.164 0.000 0.961 344 R CA -0.901 55.132 56.100 -0.112 0.000 0.871 344 R CB 1.421 31.677 30.300 -0.074 0.000 1.170 344 R HN 0.775 nan 8.270 nan 0.000 0.446 345 D N 1.441 121.734 120.400 -0.178 0.000 2.956 345 D HA -0.219 4.420 4.640 -0.002 0.000 0.206 345 D C 0.805 176.907 176.300 -0.329 0.000 1.269 345 D CA 1.135 55.002 54.000 -0.222 0.000 0.694 345 D CB -1.068 39.653 40.800 -0.131 0.000 0.910 345 D HN 0.997 nan 8.370 nan 0.000 0.389 346 G N -1.078 107.364 108.800 -0.596 0.000 2.153 346 G HA2 0.049 4.007 3.960 -0.002 0.000 0.252 346 G HA3 0.049 4.007 3.960 -0.002 0.000 0.252 346 G C 0.512 175.183 174.900 -0.381 0.000 0.994 346 G CA 0.193 44.813 45.100 -0.801 0.000 0.698 346 G HN 1.466 nan 8.290 nan 0.000 0.521 347 G N -1.616 107.031 108.800 -0.255 0.000 2.660 347 G HA2 1.007 4.966 3.960 -0.002 0.000 0.294 347 G HA3 1.007 4.966 3.960 -0.002 0.000 0.294 347 G C -0.679 174.175 174.900 -0.078 0.000 1.369 347 G CA 0.293 45.314 45.100 -0.132 0.000 0.912 347 G HN 1.685 nan 8.290 nan 0.000 0.479 348 A N -0.063 122.739 122.820 -0.029 0.000 2.572 348 A HA 0.879 5.198 4.320 -0.002 0.000 0.295 348 A C -0.517 177.050 177.584 -0.028 0.000 1.072 348 A CA -0.560 51.483 52.037 0.011 0.000 0.691 348 A CB 1.804 20.889 19.000 0.141 0.000 1.291 348 A HN 1.077 nan 8.150 nan 0.000 0.404 349 S N 0.547 116.222 115.700 -0.043 0.000 2.502 349 S HA 0.681 5.150 4.470 -0.002 0.000 0.304 349 S C 0.224 174.743 174.600 -0.135 0.000 1.097 349 S CA -0.076 58.074 58.200 -0.084 0.000 1.045 349 S CB 1.638 64.800 63.200 -0.063 0.000 1.019 349 S HN 1.620 nan 8.310 nan 0.000 0.481 350 A N 4.879 127.564 122.820 -0.224 0.000 2.540 350 A HA 0.435 4.754 4.320 -0.002 0.000 0.239 350 A C -1.965 175.498 177.584 -0.201 0.000 1.061 350 A CA -0.676 51.128 52.037 -0.387 0.000 0.758 350 A CB -0.603 18.053 19.000 -0.574 0.000 0.991 350 A HN 0.516 nan 8.150 nan 0.000 0.502 351 P HA 0.129 nan 4.420 nan 0.000 0.273 351 P C 0.568 177.902 177.300 0.056 0.000 1.250 351 P CA 0.042 63.133 63.100 -0.016 0.000 0.793 351 P CB 0.765 32.478 31.700 0.022 0.000 1.011 352 S N -2.187 113.542 115.700 0.049 0.000 2.556 352 S HA 0.064 4.532 4.470 -0.002 0.000 0.216 352 S C 0.125 174.761 174.600 0.060 0.000 0.970 352 S CA -0.302 57.931 58.200 0.055 0.000 0.912 352 S CB -0.840 62.377 63.200 0.029 0.000 0.790 352 S HN 0.358 nan 8.310 nan 0.000 0.504 353 D N 3.848 124.288 120.400 0.067 0.000 2.423 353 D HA 0.279 4.918 4.640 -0.002 0.000 0.238 353 D C -2.578 173.753 176.300 0.050 0.000 1.142 353 D CA -0.730 53.303 54.000 0.056 0.000 0.884 353 D CB 0.156 40.992 40.800 0.059 0.000 1.199 353 D HN 0.178 nan 8.370 nan 0.000 0.438 354 P HA 0.188 nan 4.420 nan 0.000 0.269 354 P C 0.623 177.927 177.300 0.008 0.000 1.209 354 P CA 0.276 63.387 63.100 0.018 0.000 0.776 354 P CB 0.813 32.526 31.700 0.020 0.000 0.876 355 G N 1.008 109.792 108.800 -0.027 0.000 2.542 355 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.235 355 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.235 355 G C 0.620 175.430 174.900 -0.150 0.000 1.286 355 G CA -0.073 45.003 45.100 -0.040 0.000 0.904 355 G HN 0.463 nan 8.290 nan 0.000 0.577 356 L N 1.808 122.993 121.223 -0.063 0.000 2.376 356 L HA 0.308 4.647 4.340 -0.002 0.000 0.219 356 L C 2.444 179.396 176.870 0.136 0.000 1.133 356 L CA 1.367 56.178 54.840 -0.048 0.000 0.816 356 L CB -0.514 41.587 42.059 0.071 0.000 0.933 356 L HN 2.195 nan 8.230 nan 0.000 0.449 357 G N 0.551 109.412 108.800 0.102 0.000 2.160 357 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.244 357 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.244 357 G C 0.023 174.973 174.900 0.083 0.000 1.022 357 G CA -0.143 45.024 45.100 0.113 0.000 0.741 357 G HN 0.212 nan 8.290 nan 0.000 0.508 358 L N -0.414 120.852 121.223 0.072 0.000 2.357 358 L HA 0.622 4.961 4.340 -0.002 0.000 0.273 358 L C 1.060 177.925 176.870 -0.009 0.000 1.080 358 L CA -0.737 54.112 54.840 0.015 0.000 0.803 358 L CB 1.105 43.145 42.059 -0.031 0.000 1.174 358 L HN 0.105 nan 8.230 nan 0.000 0.443 359 R N 2.346 122.817 120.500 -0.048 0.000 2.312 359 R HA 0.386 4.725 4.340 -0.002 0.000 0.310 359 R C -1.167 175.044 176.300 -0.147 0.000 1.064 359 R CA -0.600 55.465 56.100 -0.059 0.000 0.983 359 R CB 1.341 31.628 30.300 -0.021 0.000 1.139 359 R HN 0.305 nan 8.270 nan 0.000 0.536 360 V N 2.946 122.696 119.914 -0.273 0.000 2.555 360 V HA 0.006 4.124 4.120 -0.002 0.000 0.286 360 V C 0.536 176.457 176.094 -0.287 0.000 1.044 360 V CA -0.418 61.598 62.300 -0.474 0.000 1.026 360 V CB 1.039 32.158 31.823 -1.174 0.000 0.981 360 V HN 0.570 nan 8.190 nan 0.000 0.480 361 N N 4.231 122.787 118.700 -0.240 0.000 2.482 361 N HA 0.148 4.887 4.740 -0.002 0.000 0.242 361 N C 1.072 176.489 175.510 -0.155 0.000 1.100 361 N CA 0.052 53.016 53.050 -0.144 0.000 0.946 361 N CB 0.213 38.641 38.487 -0.098 0.000 1.227 361 N HN 0.518 nan 8.380 nan 0.000 0.508 362 R N 1.779 122.218 120.500 -0.102 0.000 2.152 362 R HA -0.065 4.274 4.340 -0.002 0.000 0.232 362 R C 0.375 176.662 176.300 -0.021 0.000 1.117 362 R CA 1.247 57.316 56.100 -0.052 0.000 0.981 362 R CB 0.300 30.641 30.300 0.068 0.000 0.870 362 R HN 0.522 nan 8.270 nan 0.000 0.451 363 D N -0.329 120.063 120.400 -0.013 0.000 2.269 363 D HA -0.072 4.567 4.640 -0.002 0.000 0.208 363 D C 1.385 177.683 176.300 -0.005 0.000 0.963 363 D CA 1.128 55.131 54.000 0.004 0.000 0.864 363 D CB 0.036 40.840 40.800 0.006 0.000 0.936 363 D HN 0.296 nan 8.370 nan 0.000 0.505 364 A N 0.073 122.873 122.820 -0.033 0.000 2.119 364 A HA 0.038 4.357 4.320 -0.002 0.000 0.216 364 A C 2.115 179.684 177.584 -0.025 0.000 1.152 364 A CA 0.360 52.379 52.037 -0.032 0.000 0.708 364 A CB -0.306 18.663 19.000 -0.053 0.000 0.805 364 A HN 0.191 nan 8.150 nan 0.000 0.460 365 L N -1.333 119.867 121.223 -0.039 0.000 2.375 365 L HA 0.284 4.623 4.340 -0.002 0.000 0.215 365 L C 1.338 178.257 176.870 0.083 0.000 1.108 365 L CA 0.446 55.275 54.840 -0.020 0.000 0.830 365 L CB -0.670 41.284 42.059 -0.175 0.000 0.959 365 L HN 0.554 nan 8.230 nan 0.000 0.457 366 G N 0.250 109.100 108.800 0.084 0.000 2.781 366 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.683 366 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.683 366 G C -0.157 174.851 174.900 0.180 0.000 1.390 366 G CA -0.326 44.841 45.100 0.111 0.000 0.850 366 G HN 0.016 nan 8.290 nan 0.000 0.557 367 T N 1.675 116.307 114.554 0.130 0.000 2.930 367 T HA 0.497 4.846 4.350 -0.002 0.000 0.306 367 T C -1.672 173.091 174.700 0.105 0.000 1.045 367 T CA -0.198 61.975 62.100 0.121 0.000 1.134 367 T CB 0.191 69.095 68.868 0.060 0.000 0.961 367 T HN 0.537 nan 8.240 nan 0.000 0.545 368 P HA 0.052 nan 4.420 nan 0.000 0.265 368 P C 0.976 178.209 177.300 -0.112 0.000 1.193 368 P CA -0.276 62.702 63.100 -0.204 0.000 0.765 368 P CB 0.412 31.925 31.700 -0.311 0.000 0.823 369 V N -0.214 119.643 119.914 -0.095 0.000 2.809 369 V HA 0.055 4.174 4.120 -0.002 0.000 0.256 369 V C 0.673 176.707 176.094 -0.099 0.000 1.080 369 V CA 1.427 63.693 62.300 -0.057 0.000 1.102 369 V CB -1.015 30.802 31.823 -0.010 0.000 0.705 369 V HN 0.409 nan 8.190 nan 0.000 0.475 370 K N -0.545 119.763 120.400 -0.154 0.000 2.557 370 K HA 0.624 4.943 4.320 -0.002 0.000 0.261 370 K C -1.117 175.289 176.600 -0.324 0.000 0.932 370 K CA -0.068 56.064 56.287 -0.258 0.000 0.829 370 K CB 2.230 34.584 32.500 -0.243 0.000 1.358 370 K HN 0.213 nan 8.250 nan 0.000 0.430 371 T N 3.036 117.318 114.554 -0.454 0.000 2.876 371 T HA 0.674 5.023 4.350 -0.002 0.000 0.289 371 T C -1.278 173.078 174.700 -0.573 0.000 1.014 371 T CA -0.409 61.478 62.100 -0.355 0.000 0.986 371 T CB 0.376 69.127 68.868 -0.194 0.000 1.021 371 T HN 0.295 nan 8.240 nan 0.000 0.458 372 F N 1.149 121.069 119.950 -0.050 0.000 2.520 372 F HA 0.791 5.317 4.527 -0.003 0.000 0.322 372 F C 0.872 176.648 175.800 -0.039 0.000 1.103 372 F CA -0.161 57.815 58.000 -0.041 0.000 0.926 372 F CB 2.291 41.267 39.000 -0.040 0.000 1.154 372 F HN 0.971 nan 8.300 nan 0.000 0.453 373 G N 0.000 108.885 108.800 0.142 0.000 5.446 373 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 373 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 373 G CA 0.000 45.142 45.100 0.069 0.000 0.502 373 G HN 0.000 nan 8.290 nan 0.000 0.925