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 3lue_1_C DATA FIRST_RESID 2 DATA SEQUENCE DDDIAALVVD NGSGMCKAGF AGDDAPRAVF PSIVGRPRHQ GVMVGMGQKD DATA SEQUENCE SYVGDEAQSK RGILTLKYPI EHGIVTNWDD MEKIWHHTFY NELRVAPEEH DATA SEQUENCE PVLLTEAPLN PKANREKMTQ IMFETFNTPA MYVAIQAVLS LYASGRTTGI DATA SEQUENCE VMDSGDGVTH TVPIYEGYAL PHAILRLDLA GRDLTDYLMK ILTERGYSFT DATA SEQUENCE TTAEREIVRD IKEKLCYVAL DFEQEMATAA SSSSLEKSYE LPDGQVITIG DATA SEQUENCE NERFRCPEAL FQPSFLGMES CGIHETTFNS IMKCDVDIRK DLYANTVLSG DATA SEQUENCE GTTMYPGIAD RMQKEITALA PSTMKIKIIA PPERKYSVWI GGSILASLST DATA SEQUENCE FQQMWISKQE YDESGPSIVH RKCF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.280 176.300 -0.033 0.000 2.045 2 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 2 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 3 D N 0.612 120.981 120.400 -0.051 0.000 4.137 3 D HA -0.235 4.403 4.640 -0.002 0.000 0.214 3 D C -0.324 175.841 176.300 -0.225 0.000 1.236 3 D CA 1.701 55.623 54.000 -0.130 0.000 2.360 3 D CB -0.674 40.089 40.800 -0.060 0.000 1.205 3 D HN 0.341 nan 8.370 nan 0.000 0.406 4 D N 0.984 121.312 120.400 -0.120 0.000 2.467 4 D HA 0.451 5.089 4.640 -0.002 0.000 0.220 4 D C 0.045 176.283 176.300 -0.103 0.000 1.103 4 D CA -0.191 53.757 54.000 -0.086 0.000 0.886 4 D CB 0.223 40.988 40.800 -0.058 0.000 1.025 4 D HN 0.385 nan 8.370 nan 0.000 0.514 5 I N 1.893 122.393 120.570 -0.117 0.000 7.187 5 I HA -0.092 4.077 4.170 -0.002 0.000 0.126 5 I C -0.762 175.321 176.117 -0.056 0.000 1.836 5 I CA 0.092 61.314 61.300 -0.129 0.000 2.037 5 I CB -1.467 36.441 38.000 -0.152 0.000 3.610 5 I HN 0.499 nan 8.210 nan 0.000 0.169 6 A N 4.719 127.530 122.820 -0.014 0.000 2.596 6 A HA 0.836 5.155 4.320 -0.002 0.000 0.305 6 A C -0.262 177.399 177.584 0.130 0.000 1.032 6 A CA -0.033 52.029 52.037 0.042 0.000 0.776 6 A CB 0.779 19.770 19.000 -0.014 0.000 1.253 6 A HN 2.109 nan 8.150 nan 0.000 0.402 7 A N 1.451 124.365 122.820 0.157 0.000 2.406 7 A HA 0.639 4.957 4.320 -0.002 0.000 0.243 7 A C 0.016 177.732 177.584 0.220 0.000 1.082 7 A CA -0.014 52.127 52.037 0.174 0.000 0.786 7 A CB -0.080 19.102 19.000 0.304 0.000 1.029 7 A HN 1.234 nan 8.150 nan 0.000 0.495 8 L N 1.846 123.197 121.223 0.212 0.000 2.272 8 L HA 0.392 4.731 4.340 -0.002 0.000 0.289 8 L C -0.639 176.349 176.870 0.197 0.000 1.032 8 L CA -0.839 54.174 54.840 0.287 0.000 0.810 8 L CB 1.165 43.384 42.059 0.266 0.000 1.205 8 L HN 0.380 nan 8.230 nan 0.000 0.422 9 V N 4.220 124.237 119.914 0.170 0.000 2.461 9 V HA 0.265 4.384 4.120 -0.002 0.000 0.275 9 V C 0.272 176.473 176.094 0.178 0.000 1.047 9 V CA -0.492 61.827 62.300 0.032 0.000 0.955 9 V CB 1.686 33.270 31.823 -0.398 0.000 0.988 9 V HN 0.467 nan 8.190 nan 0.000 0.471 10 V N 3.970 123.951 119.914 0.112 0.000 2.407 10 V HA 0.387 4.506 4.120 -0.002 0.000 0.291 10 V C -0.586 175.589 176.094 0.135 0.000 1.018 10 V CA -0.446 61.928 62.300 0.124 0.000 0.842 10 V CB 1.815 33.651 31.823 0.022 0.000 0.996 10 V HN 0.966 nan 8.190 nan 0.000 0.426 11 D N 4.186 124.695 120.400 0.181 0.000 2.303 11 D HA 0.289 4.928 4.640 -0.002 0.000 0.236 11 D C -0.400 175.957 176.300 0.095 0.000 1.068 11 D CA -0.342 53.747 54.000 0.147 0.000 0.830 11 D CB 0.987 41.913 40.800 0.212 0.000 1.109 11 D HN 0.449 nan 8.370 nan 0.000 0.496 12 N N 3.123 121.889 118.700 0.109 0.000 2.699 12 N HA 0.365 5.104 4.740 -0.002 0.000 0.232 12 N C -0.055 175.473 175.510 0.030 0.000 1.027 12 N CA -0.428 52.675 53.050 0.089 0.000 0.920 12 N CB 1.673 40.270 38.487 0.183 0.000 1.148 12 N HN 0.412 nan 8.380 nan 0.000 0.509 13 G N -0.006 108.783 108.800 -0.018 0.000 2.412 13 G HA2 0.220 4.179 3.960 -0.002 0.000 0.318 13 G HA3 0.220 4.179 3.960 -0.002 0.000 0.318 13 G C 0.758 175.624 174.900 -0.057 0.000 1.146 13 G CA -0.399 44.683 45.100 -0.030 0.000 0.882 13 G HN 0.302 nan 8.290 nan 0.000 0.501 14 S N 1.008 116.674 115.700 -0.056 0.000 2.370 14 S HA -0.134 4.335 4.470 -0.002 0.000 0.226 14 S C 2.306 176.867 174.600 -0.065 0.000 1.033 14 S CA 1.718 59.877 58.200 -0.070 0.000 1.011 14 S CB -0.136 63.024 63.200 -0.066 0.000 0.852 14 S HN 0.815 nan 8.310 nan 0.000 0.457 15 G N -0.425 108.340 108.800 -0.058 0.000 2.673 15 G HA2 0.319 4.278 3.960 -0.002 0.000 0.208 15 G HA3 0.319 4.278 3.960 -0.002 0.000 0.208 15 G C 0.279 175.148 174.900 -0.053 0.000 1.128 15 G CA 0.042 45.112 45.100 -0.051 0.000 0.805 15 G HN 0.215 nan 8.290 nan 0.000 0.526 16 M N 0.110 119.669 119.600 -0.069 0.000 2.501 16 M HA 0.471 4.950 4.480 -0.002 0.000 0.293 16 M C -1.501 174.692 176.300 -0.178 0.000 1.192 16 M CA -0.959 54.279 55.300 -0.103 0.000 0.886 16 M CB 1.525 34.091 32.600 -0.056 0.000 1.710 16 M HN -0.112 nan 8.290 nan 0.000 0.457 17 C N 2.955 122.024 119.300 -0.385 0.000 2.456 17 C HA 0.823 5.282 4.460 -0.002 0.000 0.325 17 C C -0.445 174.213 174.990 -0.553 0.000 1.217 17 C CA -0.890 57.828 59.018 -0.501 0.000 1.687 17 C CB 1.770 28.991 27.740 -0.865 0.000 2.270 17 C HN 0.679 nan 8.230 nan 0.000 0.499 18 K N 1.963 122.177 120.400 -0.310 0.000 2.443 18 K HA 0.833 5.152 4.320 -0.002 0.000 0.252 18 K C -1.134 175.351 176.600 -0.192 0.000 0.933 18 K CA -0.272 55.810 56.287 -0.341 0.000 0.792 18 K CB 1.815 34.109 32.500 -0.342 0.000 1.185 18 K HN 0.765 nan 8.250 nan 0.000 0.425 19 A N 1.251 123.911 122.820 -0.265 0.000 2.455 19 A HA 0.897 5.216 4.320 -0.002 0.000 0.300 19 A C -0.358 177.142 177.584 -0.140 0.000 1.040 19 A CA -0.113 51.915 52.037 -0.015 0.000 0.697 19 A CB 1.964 20.960 19.000 -0.007 0.000 1.265 19 A HN 0.862 nan 8.150 nan 0.000 0.407 20 G N 0.069 108.962 108.800 0.154 0.000 2.578 20 G HA2 0.613 4.571 3.960 -0.002 0.000 0.302 20 G HA3 0.613 4.571 3.960 -0.002 0.000 0.302 20 G C -1.890 173.126 174.900 0.195 0.000 1.243 20 G CA -0.458 44.618 45.100 -0.040 0.000 0.843 20 G HN 0.475 nan 8.290 nan 0.000 0.486 21 F N 1.235 121.381 119.950 0.327 0.000 2.495 21 F HA 0.766 5.292 4.527 -0.002 0.000 0.327 21 F C 0.863 176.769 175.800 0.175 0.000 1.103 21 F CA -1.296 56.815 58.000 0.185 0.000 0.949 21 F CB 1.738 40.798 39.000 0.101 0.000 1.142 21 F HN 0.644 nan 8.300 nan 0.000 0.457 22 A N 1.407 124.386 122.820 0.266 0.000 2.511 22 A HA 0.476 4.795 4.320 -0.002 0.000 0.242 22 A C 1.132 178.777 177.584 0.102 0.000 1.069 22 A CA 0.777 52.859 52.037 0.075 0.000 0.763 22 A CB -0.508 18.513 19.000 0.035 0.000 1.001 22 A HN 1.703 nan 8.150 nan 0.000 0.498 23 G N 1.696 110.522 108.800 0.044 0.000 2.179 23 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.220 23 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.220 23 G C -0.215 174.747 174.900 0.105 0.000 0.990 23 G CA 0.242 45.377 45.100 0.057 0.000 0.646 23 G HN 0.790 nan 8.290 nan 0.000 0.517 24 D N 0.387 120.898 120.400 0.185 0.000 2.181 24 D HA 0.459 5.097 4.640 -0.002 0.000 0.248 24 D C 0.768 177.244 176.300 0.294 0.000 1.020 24 D CA -0.662 53.482 54.000 0.239 0.000 0.891 24 D CB 1.218 42.198 40.800 0.301 0.000 1.187 24 D HN -0.039 nan 8.370 nan 0.000 0.443 25 D N 0.324 120.839 120.400 0.192 0.000 2.097 25 D HA -0.019 4.620 4.640 -0.002 0.000 0.197 25 D C 0.453 176.871 176.300 0.196 0.000 0.984 25 D CA 1.049 55.150 54.000 0.168 0.000 0.826 25 D CB 0.334 41.187 40.800 0.088 0.000 0.973 25 D HN 0.410 nan 8.370 nan 0.000 0.460 26 A N 0.360 123.194 122.820 0.023 0.000 2.469 26 A HA 0.543 4.862 4.320 -0.002 0.000 0.299 26 A C -2.580 174.475 177.584 -0.881 0.000 1.098 26 A CA -1.389 50.487 52.037 -0.269 0.000 0.737 26 A CB 1.415 20.279 19.000 -0.228 0.000 1.312 26 A HN -0.178 nan 8.150 nan 0.000 0.414 27 P HA 0.034 nan 4.420 nan 0.000 0.260 27 P C 0.035 176.822 177.300 -0.855 0.000 1.172 27 P CA 0.404 62.506 63.100 -1.664 0.000 0.760 27 P CB 0.605 31.389 31.700 -1.527 0.000 0.773 28 R N 2.494 122.607 120.500 -0.645 0.000 2.119 28 R HA 0.145 4.484 4.340 -0.002 0.000 0.222 28 R C 0.816 176.931 176.300 -0.307 0.000 1.088 28 R CA 1.014 56.871 56.100 -0.404 0.000 0.984 28 R CB 0.148 30.217 30.300 -0.384 0.000 0.884 28 R HN 0.548 nan 8.270 nan 0.000 0.447 29 A N 0.720 123.365 122.820 -0.291 0.000 2.340 29 A HA 0.514 4.833 4.320 -0.002 0.000 0.297 29 A C -0.970 176.555 177.584 -0.098 0.000 1.195 29 A CA -0.576 51.409 52.037 -0.087 0.000 0.769 29 A CB 1.308 20.357 19.000 0.082 0.000 1.163 29 A HN -0.032 nan 8.150 nan 0.000 0.472 30 V N 3.550 123.423 119.914 -0.069 0.000 2.398 30 V HA 0.751 4.870 4.120 -0.002 0.000 0.286 30 V C -0.685 175.442 176.094 0.054 0.000 1.026 30 V CA -0.279 61.941 62.300 -0.132 0.000 0.868 30 V CB 0.549 32.293 31.823 -0.132 0.000 0.982 30 V HN 0.787 nan 8.190 nan 0.000 0.443 31 F N 3.263 123.195 119.950 -0.030 0.000 2.626 31 F HA 0.790 5.315 4.527 -0.002 0.000 0.311 31 F C -3.034 172.762 175.800 -0.006 0.000 1.088 31 F CA -3.641 54.355 58.000 -0.007 0.000 0.949 31 F CB 0.858 39.871 39.000 0.023 0.000 1.322 31 F HN 0.192 nan 8.300 nan 0.000 0.461 32 P HA 0.054 nan 4.420 nan 0.000 0.261 32 P C -0.611 176.761 177.300 0.120 0.000 1.183 32 P CA 0.401 63.561 63.100 0.100 0.000 0.761 32 P CB 0.582 32.327 31.700 0.076 0.000 0.785 33 S N 4.260 119.976 115.700 0.026 0.000 2.416 33 S HA 0.577 5.045 4.470 -0.002 0.000 0.287 33 S C -0.099 174.505 174.600 0.006 0.000 1.139 33 S CA 0.082 58.294 58.200 0.020 0.000 1.058 33 S CB -0.918 62.255 63.200 -0.046 0.000 0.967 33 S HN 0.280 nan 8.310 nan 0.000 0.495 34 I N 1.304 121.673 120.570 -0.335 0.000 1.583 34 I HA -0.063 4.105 4.170 -0.002 0.000 0.312 34 I C -1.065 174.899 176.117 -0.256 0.000 3.174 34 I CA -0.552 60.490 61.300 -0.431 0.000 1.050 34 I CB -0.532 37.091 38.000 -0.629 0.000 2.555 34 I HN 0.241 nan 8.210 nan 0.000 0.693 35 V N 2.682 122.467 119.914 -0.216 0.000 2.459 35 V HA 0.892 5.011 4.120 -0.002 0.000 0.295 35 V C 0.541 176.566 176.094 -0.114 0.000 1.029 35 V CA 0.185 62.403 62.300 -0.137 0.000 0.874 35 V CB 1.736 33.487 31.823 -0.120 0.000 0.985 35 V HN 1.078 nan 8.190 nan 0.000 0.438 36 G N 3.971 112.732 108.800 -0.064 0.000 2.574 36 G HA2 0.603 4.561 3.960 -0.002 0.000 0.306 36 G HA3 0.603 4.561 3.960 -0.002 0.000 0.306 36 G C -0.855 174.037 174.900 -0.013 0.000 1.334 36 G CA -0.717 44.368 45.100 -0.025 0.000 0.954 36 G HN 0.614 nan 8.290 nan 0.000 0.500 37 R N 3.252 123.734 120.500 -0.029 0.000 2.346 37 R HA 0.539 4.877 4.340 -0.002 0.000 0.311 37 R C -1.934 174.368 176.300 0.003 0.000 0.983 37 R CA -2.337 53.739 56.100 -0.041 0.000 0.880 37 R CB 1.321 31.586 30.300 -0.058 0.000 1.100 37 R HN 0.194 nan 8.270 nan 0.000 0.453 38 P HA -0.257 nan 4.420 nan 0.000 0.218 38 P C -0.381 176.930 177.300 0.019 0.000 1.147 38 P CA 1.307 64.446 63.100 0.064 0.000 0.827 38 P CB -0.058 31.699 31.700 0.096 0.000 0.778 39 R N -1.070 119.415 120.500 -0.025 0.000 3.591 39 R HA -0.230 4.109 4.340 -0.002 0.000 0.268 39 R C -1.091 175.065 176.300 -0.241 0.000 1.102 39 R CA 0.976 57.016 56.100 -0.101 0.000 0.732 39 R CB -2.450 27.786 30.300 -0.107 0.000 1.117 39 R HN 0.460 nan 8.270 nan 0.000 0.472 40 H N -1.230 117.850 119.070 0.016 0.000 3.952 40 H HA -0.010 4.545 4.556 -0.001 0.000 0.494 40 H C -1.089 174.251 175.328 0.020 0.000 1.826 40 H CA -0.826 55.232 56.048 0.017 0.000 1.639 40 H CB 0.553 30.327 29.762 0.020 0.000 2.914 40 H HN 0.152 nan 8.280 nan 0.000 0.375 41 Q N 1.882 121.770 119.800 0.147 0.000 3.042 41 Q HA 0.059 4.397 4.340 -0.002 0.000 0.358 41 Q C 0.354 176.405 176.000 0.085 0.000 1.064 41 Q CA 1.376 57.229 55.803 0.083 0.000 1.188 41 Q CB 0.219 28.991 28.738 0.057 0.000 0.967 41 Q HN 0.657 nan 8.270 nan 0.000 0.414 42 G N 0.782 109.634 108.800 0.086 0.000 3.016 42 G HA2 0.808 4.767 3.960 -0.002 0.000 0.270 42 G HA3 0.808 4.767 3.960 -0.002 0.000 0.270 42 G C -1.274 173.685 174.900 0.098 0.000 1.352 42 G CA -0.350 44.812 45.100 0.103 0.000 1.060 42 G HN 0.730 nan 8.290 nan 0.000 0.538 43 V N 0.331 120.321 119.914 0.127 0.000 2.416 43 V HA -0.010 4.108 4.120 -0.002 0.000 0.314 43 V C -0.468 175.674 176.094 0.079 0.000 1.724 43 V CA -0.995 61.388 62.300 0.139 0.000 1.127 43 V CB 0.855 32.736 31.823 0.097 0.000 1.613 43 V HN 1.009 nan 8.190 nan 0.000 0.493 44 M N 4.911 124.552 119.600 0.069 0.000 2.238 44 M HA 0.390 4.869 4.480 -0.002 0.000 0.347 44 M C 0.031 176.347 176.300 0.028 0.000 1.173 44 M CA 0.189 55.502 55.300 0.021 0.000 1.147 44 M CB 1.406 33.993 32.600 -0.021 0.000 1.547 44 M HN 0.544 nan 8.290 nan 0.000 0.455 45 V N 4.982 124.905 119.914 0.015 0.000 2.096 45 V HA 0.392 4.510 4.120 -0.002 0.000 0.259 45 V C 0.845 176.944 176.094 0.009 0.000 1.420 45 V CA 0.456 62.765 62.300 0.014 0.000 1.336 45 V CB -0.283 31.545 31.823 0.009 0.000 1.394 45 V HN 1.040 nan 8.190 nan 0.000 0.494 46 G N 4.591 113.399 108.800 0.013 0.000 4.713 46 G HA2 0.374 4.333 3.960 -0.002 0.000 0.227 46 G HA3 0.374 4.333 3.960 -0.002 0.000 0.227 46 G C -0.636 174.276 174.900 0.020 0.000 2.776 46 G CA 0.009 45.115 45.100 0.010 0.000 0.692 46 G HN 0.563 nan 8.290 nan 0.000 0.221 47 M N -1.279 118.344 119.600 0.037 0.000 2.924 47 M HA 0.542 5.021 4.480 -0.002 0.000 0.259 47 M C -0.009 176.328 176.300 0.061 0.000 0.924 47 M CA -0.511 54.828 55.300 0.064 0.000 0.805 47 M CB 0.301 32.971 32.600 0.117 0.000 1.684 47 M HN 0.541 nan 8.290 nan 0.000 0.572 48 G N 0.726 109.559 108.800 0.054 0.000 2.683 48 G HA2 0.248 4.207 3.960 -0.002 0.000 0.260 48 G HA3 0.248 4.207 3.960 -0.002 0.000 0.260 48 G C -0.539 174.381 174.900 0.033 0.000 1.238 48 G CA -0.290 44.829 45.100 0.032 0.000 0.934 48 G HN 0.760 nan 8.290 nan 0.000 0.534 49 Q N 0.349 120.157 119.800 0.013 0.000 2.431 49 Q HA 0.072 4.411 4.340 -0.002 0.000 0.234 49 Q C -0.474 175.508 176.000 -0.031 0.000 1.203 49 Q CA 0.232 56.038 55.803 0.005 0.000 0.902 49 Q CB 0.165 28.903 28.738 0.000 0.000 1.455 49 Q HN 0.188 nan 8.270 nan 0.000 0.515 50 K N 3.447 123.819 120.400 -0.047 0.000 2.347 50 K HA 0.177 4.495 4.320 -0.002 0.000 0.262 50 K C -0.816 175.553 176.600 -0.385 0.000 1.052 50 K CA -0.333 55.838 56.287 -0.194 0.000 0.946 50 K CB 0.937 33.358 32.500 -0.131 0.000 1.220 50 K HN 0.349 nan 8.250 nan 0.000 0.450 51 D N 0.958 121.159 120.400 -0.332 0.000 2.538 51 D HA 0.008 4.647 4.640 -0.002 0.000 0.231 51 D C -0.322 175.766 176.300 -0.354 0.000 1.229 51 D CA 0.180 53.995 54.000 -0.309 0.000 0.828 51 D CB 0.629 41.354 40.800 -0.125 0.000 1.035 51 D HN 0.327 nan 8.370 nan 0.000 0.495 52 S N -0.130 115.279 115.700 -0.486 0.000 2.756 52 S HA 0.469 4.938 4.470 -0.002 0.000 0.303 52 S C -0.806 173.507 174.600 -0.478 0.000 1.135 52 S CA -0.808 57.187 58.200 -0.342 0.000 1.066 52 S CB 0.805 63.889 63.200 -0.195 0.000 1.008 52 S HN -0.114 nan 8.310 nan 0.000 0.482 53 Y N 1.751 122.023 120.300 -0.047 0.000 2.352 53 Y HA 0.673 5.221 4.550 -0.002 0.000 0.326 53 Y C 0.252 176.109 175.900 -0.072 0.000 1.166 53 Y CA -1.061 57.009 58.100 -0.051 0.000 1.182 53 Y CB 1.604 40.038 38.460 -0.043 0.000 1.216 53 Y HN 0.582 nan 8.280 nan 0.000 0.474 54 V N 2.101 122.047 119.914 0.053 0.000 2.769 54 V HA 0.749 4.867 4.120 -0.002 0.000 0.312 54 V C 0.470 176.530 176.094 -0.057 0.000 1.061 54 V CA -0.070 62.207 62.300 -0.038 0.000 0.931 54 V CB 1.257 33.046 31.823 -0.056 0.000 1.010 54 V HN 1.063 nan 8.190 nan 0.000 0.433 55 G N 4.615 113.344 108.800 -0.118 0.000 2.531 55 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.274 55 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.274 55 G C 0.409 175.259 174.900 -0.083 0.000 1.159 55 G CA 0.761 45.786 45.100 -0.126 0.000 0.969 55 G HN 0.948 nan 8.290 nan 0.000 0.554 56 D N 1.190 121.555 120.400 -0.059 0.000 2.249 56 D HA 0.043 4.681 4.640 -0.002 0.000 0.205 56 D C 2.002 178.278 176.300 -0.039 0.000 0.962 56 D CA 1.596 55.570 54.000 -0.043 0.000 0.860 56 D CB -0.680 40.101 40.800 -0.031 0.000 0.955 56 D HN 0.909 nan 8.370 nan 0.000 0.505 57 E N 0.330 120.511 120.200 -0.032 0.000 2.516 57 E HA 0.087 4.436 4.350 -0.002 0.000 0.199 57 E C 1.180 177.748 176.600 -0.054 0.000 1.069 57 E CA 0.629 56.999 56.400 -0.050 0.000 0.876 57 E CB -0.052 29.632 29.700 -0.026 0.000 0.843 57 E HN 0.340 nan 8.360 nan 0.000 0.530 58 A N 0.462 123.271 122.820 -0.019 0.000 2.456 58 A HA 0.080 4.398 4.320 -0.002 0.000 0.237 58 A C 1.884 179.449 177.584 -0.032 0.000 1.217 58 A CA 0.110 52.149 52.037 0.004 0.000 0.962 58 A CB 0.309 19.327 19.000 0.031 0.000 1.079 58 A HN 0.148 nan 8.150 nan 0.000 0.536 59 Q N 0.800 120.574 119.800 -0.043 0.000 2.062 59 Q HA 0.015 4.353 4.340 -0.002 0.000 0.196 59 Q C 1.118 177.098 176.000 -0.034 0.000 0.967 59 Q CA 2.076 57.855 55.803 -0.040 0.000 0.832 59 Q CB -0.203 28.511 28.738 -0.040 0.000 0.899 59 Q HN 0.402 nan 8.270 nan 0.000 0.442 60 S N 0.376 116.051 115.700 -0.043 0.000 2.859 60 S HA 0.182 4.650 4.470 -0.002 0.000 0.245 60 S C -0.073 174.490 174.600 -0.060 0.000 1.008 60 S CA 0.096 58.269 58.200 -0.045 0.000 1.089 60 S CB -0.093 63.079 63.200 -0.047 0.000 0.798 60 S HN 0.308 nan 8.310 nan 0.000 0.477 61 K N -0.088 120.281 120.400 -0.052 0.000 2.612 61 K HA 0.094 4.412 4.320 -0.002 0.000 0.177 61 K C 1.361 177.953 176.600 -0.013 0.000 1.333 61 K CA -0.171 56.088 56.287 -0.048 0.000 1.120 61 K CB 0.238 32.683 32.500 -0.092 0.000 1.121 61 K HN 0.188 nan 8.250 nan 0.000 0.556 62 R N 1.315 121.809 120.500 -0.010 0.000 2.105 62 R HA -0.101 4.237 4.340 -0.002 0.000 0.239 62 R C 1.697 178.005 176.300 0.012 0.000 1.135 62 R CA 2.183 58.283 56.100 0.000 0.000 0.967 62 R CB -0.388 29.909 30.300 -0.005 0.000 0.861 62 R HN 0.212 nan 8.270 nan 0.000 0.442 63 G N 2.213 111.019 108.800 0.010 0.000 2.418 63 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.217 63 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.217 63 G C 1.543 176.456 174.900 0.022 0.000 1.158 63 G CA 1.009 46.119 45.100 0.017 0.000 0.771 63 G HN 0.558 nan 8.290 nan 0.000 0.545 64 I N -1.874 118.709 120.570 0.022 0.000 3.793 64 I HA 0.459 4.627 4.170 -0.002 0.000 0.315 64 I C -0.007 176.138 176.117 0.047 0.000 1.275 64 I CA -0.140 61.182 61.300 0.037 0.000 1.214 64 I CB -0.041 37.979 38.000 0.034 0.000 1.018 64 I HN -0.072 nan 8.210 nan 0.000 0.439 65 L N 0.158 121.404 121.223 0.039 0.000 2.333 65 L HA 0.525 4.863 4.340 -0.002 0.000 0.263 65 L C -0.291 176.594 176.870 0.025 0.000 1.014 65 L CA -0.669 54.197 54.840 0.045 0.000 0.820 65 L CB 2.245 44.343 42.059 0.066 0.000 1.352 65 L HN -0.147 nan 8.230 nan 0.000 0.421 66 T N 2.633 117.196 114.554 0.015 0.000 2.749 66 T HA 0.532 4.881 4.350 -0.002 0.000 0.287 66 T C -0.292 174.409 174.700 0.002 0.000 0.970 66 T CA -0.312 61.794 62.100 0.009 0.000 0.980 66 T CB 0.266 69.132 68.868 -0.004 0.000 0.924 66 T HN 0.216 nan 8.240 nan 0.000 0.456 67 L N 4.524 125.752 121.223 0.008 0.000 2.264 67 L HA 0.488 4.826 4.340 -0.002 0.000 0.289 67 L C 0.501 177.363 176.870 -0.012 0.000 1.044 67 L CA -0.602 54.214 54.840 -0.039 0.000 0.807 67 L CB 0.847 42.861 42.059 -0.074 0.000 1.192 67 L HN 0.325 nan 8.230 nan 0.000 0.425 68 K N 2.785 123.149 120.400 -0.059 0.000 2.183 68 K HA 0.454 4.772 4.320 -0.002 0.000 0.274 68 K C -0.990 175.557 176.600 -0.088 0.000 1.009 68 K CA -0.502 55.788 56.287 0.005 0.000 0.888 68 K CB 1.403 33.891 32.500 -0.021 0.000 1.078 68 K HN 0.237 nan 8.250 nan 0.000 0.459 69 Y N 2.430 122.739 120.300 0.015 0.000 2.564 69 Y HA 0.302 4.851 4.550 -0.002 0.000 0.347 69 Y C -1.593 174.372 175.900 0.108 0.000 1.284 69 Y CA -1.284 56.845 58.100 0.048 0.000 1.449 69 Y CB 0.873 39.371 38.460 0.063 0.000 1.606 69 Y HN 0.565 nan 8.280 nan 0.000 0.594 70 P HA -0.061 nan 4.420 nan 0.000 0.535 70 P C -1.205 175.946 177.300 -0.248 0.000 0.590 70 P CA -0.021 62.979 63.100 -0.168 0.000 2.509 70 P CB 0.565 32.160 31.700 -0.175 0.000 1.141 71 I N 0.866 121.313 120.570 -0.204 0.000 2.385 71 I HA 0.469 4.637 4.170 -0.002 0.000 0.294 71 I C 1.460 177.469 176.117 -0.180 0.000 0.988 71 I CA 0.376 61.551 61.300 -0.208 0.000 1.265 71 I CB 1.888 39.792 38.000 -0.160 0.000 1.388 71 I HN 0.063 nan 8.210 nan 0.000 0.480 72 E N 2.615 122.683 120.200 -0.220 0.000 3.297 72 E HA 0.070 4.418 4.350 -0.002 0.000 0.232 72 E C 0.144 176.537 176.600 -0.345 0.000 1.143 72 E CA -0.276 55.983 56.400 -0.236 0.000 1.741 72 E CB 0.416 29.976 29.700 -0.234 0.000 1.925 72 E HN 0.583 nan 8.360 nan 0.000 0.924 73 H N 1.274 120.325 119.070 -0.032 0.000 3.392 73 H HA 0.115 4.669 4.556 -0.002 0.000 0.253 73 H C 1.143 176.475 175.328 0.007 0.000 1.682 73 H CA 0.892 56.940 56.048 -0.000 0.000 1.535 73 H CB -0.012 29.762 29.762 0.019 0.000 1.823 73 H HN 0.608 nan 8.280 nan 0.000 0.576 74 G N 2.808 111.554 108.800 -0.090 0.000 2.570 74 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.266 74 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.266 74 G C 0.747 175.631 174.900 -0.026 0.000 1.112 74 G CA 0.863 45.949 45.100 -0.023 0.000 0.697 74 G HN 0.442 nan 8.290 nan 0.000 0.638 75 I N 0.359 120.861 120.570 -0.113 0.000 2.437 75 I HA 0.409 4.578 4.170 -0.002 0.000 0.298 75 I C 0.513 176.530 176.117 -0.166 0.000 0.984 75 I CA -1.349 59.927 61.300 -0.040 0.000 1.214 75 I CB 1.537 39.649 38.000 0.187 0.000 1.365 75 I HN -0.193 nan 8.210 nan 0.000 0.469 76 V N 5.283 125.083 119.914 -0.190 0.000 2.432 76 V HA 0.168 4.286 4.120 -0.002 0.000 0.271 76 V C 1.310 177.134 176.094 -0.449 0.000 1.046 76 V CA -0.012 62.002 62.300 -0.476 0.000 0.945 76 V CB 1.142 32.411 31.823 -0.923 0.000 0.992 76 V HN 1.007 nan 8.190 nan 0.000 0.471 77 T N 0.513 114.828 114.554 -0.397 0.000 3.037 77 T HA 0.100 4.448 4.350 -0.002 0.000 0.252 77 T C 0.709 175.226 174.700 -0.305 0.000 1.073 77 T CA 0.097 62.045 62.100 -0.254 0.000 1.091 77 T CB 0.100 68.869 68.868 -0.164 0.000 0.935 77 T HN 0.488 nan 8.240 nan 0.000 0.488 78 N N -0.534 117.881 118.700 -0.476 0.000 2.531 78 N HA 0.193 4.932 4.740 -0.002 0.000 0.268 78 N C -0.805 174.287 175.510 -0.697 0.000 1.023 78 N CA -0.481 52.324 53.050 -0.407 0.000 0.896 78 N CB 1.190 39.541 38.487 -0.227 0.000 1.233 78 N HN 0.300 nan 8.380 nan 0.000 0.512 79 W N 1.660 122.789 121.300 -0.286 0.000 2.476 79 W HA 0.020 4.679 4.660 -0.002 0.000 0.281 79 W C 1.327 177.536 176.519 -0.517 0.000 1.230 79 W CA 0.200 57.350 57.345 -0.324 0.000 1.287 79 W CB 0.489 29.870 29.460 -0.131 0.000 1.108 79 W HN 0.525 nan 8.180 nan 0.000 0.567 80 D N -0.600 119.577 120.400 -0.371 0.000 2.249 80 D HA -0.135 4.504 4.640 -0.002 0.000 0.205 80 D C 1.406 176.676 176.300 -1.716 0.000 0.962 80 D CA 1.105 54.954 54.000 -0.252 0.000 0.860 80 D CB -0.637 40.284 40.800 0.202 0.000 0.955 80 D HN 0.164 nan 8.370 nan 0.000 0.505 81 D N 0.119 116.031 120.400 -7.480 0.000 2.183 81 D HA -0.059 4.579 4.640 -0.002 0.000 0.203 81 D C 1.916 175.545 176.300 -4.452 0.000 0.969 81 D CA 0.354 39.830 54.000 -24.206 0.000 0.842 81 D CB 0.062 63.794 40.800 38.219 0.000 0.957 81 D HN 0.087 nan 8.370 nan 0.000 0.484 82 M N 1.310 119.995 119.600 -1.525 0.000 2.117 82 M HA -0.139 4.339 4.480 -0.002 0.000 0.262 82 M C 1.752 177.875 176.300 -0.295 0.000 1.065 82 M CA 1.443 56.372 55.300 -0.618 0.000 1.114 82 M CB -0.093 31.954 32.600 -0.922 0.000 1.361 82 M HN -0.102 nan 8.290 nan 0.000 0.408 83 E N -0.390 119.778 120.200 -0.054 0.000 2.085 83 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 83 E C 1.888 178.833 176.600 0.576 0.000 0.994 83 E CA 1.143 57.790 56.400 0.412 0.000 0.801 83 E CB -0.120 29.813 29.700 0.388 0.000 0.743 83 E HN 0.418 nan 8.360 nan 0.000 0.453 84 K N 0.820 121.628 120.400 0.681 0.000 2.044 84 K HA -0.151 4.168 4.320 -0.002 0.000 0.210 84 K C 2.140 178.925 176.600 0.310 0.000 1.049 84 K CA 1.034 57.535 56.287 0.357 0.000 0.927 84 K CB -0.662 31.760 32.500 -0.130 0.000 0.713 84 K HN 0.252 nan 8.250 nan 0.000 0.443 85 I N -0.515 120.205 120.570 0.249 0.000 2.163 85 I HA -0.286 3.882 4.170 -0.002 0.000 0.243 85 I C 2.336 178.592 176.117 0.232 0.000 1.085 85 I CA 1.199 62.598 61.300 0.165 0.000 1.347 85 I CB -0.302 37.715 38.000 0.029 0.000 1.044 85 I HN 0.195 nan 8.210 nan 0.000 0.408 86 W N 0.724 122.146 121.300 0.205 0.000 2.353 86 W HA -0.207 4.452 4.660 -0.002 0.000 0.319 86 W C 2.647 179.092 176.519 -0.124 0.000 1.207 86 W CA 1.541 58.829 57.345 -0.095 0.000 1.291 86 W CB -1.558 27.912 29.460 0.016 0.000 1.159 86 W HN 0.298 nan 8.180 nan 0.000 0.478 87 H N -1.358 117.991 119.070 0.465 0.000 2.325 87 H HA -0.321 4.234 4.556 -0.002 0.000 0.293 87 H C 2.300 177.889 175.328 0.434 0.000 1.106 87 H CA 2.785 59.210 56.048 0.627 0.000 1.247 87 H CB -0.433 29.722 29.762 0.654 0.000 1.359 87 H HN 0.123 nan 8.280 nan 0.000 0.488 88 H N -0.657 118.624 119.070 0.352 0.000 2.353 88 H HA -0.102 4.453 4.556 -0.002 0.000 0.300 88 H C 2.130 177.413 175.328 -0.074 0.000 1.090 88 H CA 2.166 58.280 56.048 0.109 0.000 1.327 88 H CB -0.424 29.307 29.762 -0.052 0.000 1.383 88 H HN 0.362 nan 8.280 nan 0.000 0.508 89 T N 0.398 114.827 114.554 -0.208 0.000 2.597 89 T HA -0.208 4.141 4.350 -0.002 0.000 0.267 89 T C 1.619 176.099 174.700 -0.368 0.000 1.053 89 T CA 2.013 63.936 62.100 -0.294 0.000 1.165 89 T CB -0.538 68.129 68.868 -0.335 0.000 0.863 89 T HN 0.216 nan 8.240 nan 0.000 0.427 90 F N -0.005 119.814 119.950 -0.220 0.000 2.094 90 F HA 0.143 4.669 4.527 -0.002 0.000 0.291 90 F C 2.198 177.766 175.800 -0.387 0.000 1.109 90 F CA 0.401 58.157 58.000 -0.407 0.000 1.221 90 F CB -1.200 37.358 39.000 -0.736 0.000 1.014 90 F HN 0.149 nan 8.300 nan 0.000 0.473 91 Y N -0.227 120.095 120.300 0.037 0.000 2.561 91 Y HA -0.003 4.546 4.550 -0.002 0.000 0.291 91 Y C 1.484 177.363 175.900 -0.035 0.000 1.141 91 Y CA 0.914 59.011 58.100 -0.006 0.000 1.303 91 Y CB -0.814 37.626 38.460 -0.034 0.000 1.015 91 Y HN 0.205 nan 8.280 nan 0.000 0.547 92 N N -1.913 116.769 118.700 -0.030 0.000 2.430 92 N HA -0.011 4.727 4.740 -0.002 0.000 0.235 92 N C 1.190 176.535 175.510 -0.275 0.000 1.108 92 N CA 0.178 53.148 53.050 -0.133 0.000 0.834 92 N CB 0.264 38.662 38.487 -0.148 0.000 1.430 92 N HN -0.015 nan 8.380 nan 0.000 0.463 93 E N 1.101 121.038 120.200 -0.438 0.000 2.057 93 E HA 0.196 4.544 4.350 -0.002 0.000 0.190 93 E C 1.490 177.970 176.600 -0.199 0.000 0.969 93 E CA 0.745 56.940 56.400 -0.342 0.000 0.812 93 E CB 0.251 29.690 29.700 -0.435 0.000 0.777 93 E HN 0.158 nan 8.360 nan 0.000 0.455 94 L N -0.035 121.084 121.223 -0.174 0.000 2.477 94 L HA 0.194 4.533 4.340 -0.002 0.000 0.220 94 L C -0.019 176.837 176.870 -0.024 0.000 1.106 94 L CA 0.003 54.757 54.840 -0.144 0.000 0.851 94 L CB 0.149 42.105 42.059 -0.172 0.000 0.994 94 L HN 0.031 nan 8.230 nan 0.000 0.462 95 R N -0.153 120.330 120.500 -0.029 0.000 3.261 95 R HA -0.109 4.230 4.340 -0.002 0.000 0.257 95 R C -0.745 175.572 176.300 0.028 0.000 1.014 95 R CA 0.149 56.256 56.100 0.013 0.000 0.681 95 R CB -2.561 27.753 30.300 0.023 0.000 1.155 95 R HN 0.155 nan 8.270 nan 0.000 0.424 96 V N -0.247 119.655 119.914 -0.021 0.000 3.103 96 V HA 0.868 4.986 4.120 -0.002 0.000 0.318 96 V C -0.205 175.785 176.094 -0.173 0.000 1.114 96 V CA -0.318 61.943 62.300 -0.065 0.000 1.020 96 V CB 2.251 34.041 31.823 -0.055 0.000 1.085 96 V HN 0.444 nan 8.190 nan 0.000 0.446 97 A N 3.634 126.381 122.820 -0.121 0.000 2.304 97 A HA 0.744 5.063 4.320 -0.002 0.000 0.314 97 A C -2.284 175.176 177.584 -0.207 0.000 1.187 97 A CA -1.456 50.496 52.037 -0.142 0.000 0.810 97 A CB 1.402 20.399 19.000 -0.005 0.000 1.183 97 A HN 0.634 nan 8.150 nan 0.000 0.487 98 P HA -0.143 nan 4.420 nan 0.000 0.218 98 P C 1.023 178.162 177.300 -0.268 0.000 1.149 98 P CA 1.160 63.916 63.100 -0.573 0.000 0.817 98 P CB 0.314 31.569 31.700 -0.742 0.000 0.785 99 E N 0.111 120.231 120.200 -0.134 0.000 2.512 99 E HA -0.093 4.255 4.350 -0.002 0.000 0.195 99 E C 0.576 177.112 176.600 -0.108 0.000 1.083 99 E CA 0.801 57.148 56.400 -0.088 0.000 0.873 99 E CB -0.437 29.243 29.700 -0.033 0.000 0.897 99 E HN 0.405 nan 8.360 nan 0.000 0.514 100 E N -0.129 119.986 120.200 -0.142 0.000 2.606 100 E HA 0.152 4.501 4.350 -0.002 0.000 0.224 100 E C -0.233 176.068 176.600 -0.498 0.000 0.930 100 E CA -0.105 56.137 56.400 -0.264 0.000 1.125 100 E CB 0.570 30.121 29.700 -0.248 0.000 1.123 100 E HN 0.243 nan 8.360 nan 0.000 0.522 101 H N 1.104 120.046 119.070 -0.213 0.000 2.667 101 H HA 0.260 4.815 4.556 -0.002 0.000 0.353 101 H C -2.565 172.585 175.328 -0.297 0.000 1.072 101 H CA -2.047 53.867 56.048 -0.224 0.000 1.214 101 H CB 2.020 31.671 29.762 -0.185 0.000 1.600 101 H HN -0.034 nan 8.280 nan 0.000 0.527 102 P HA 0.044 nan 4.420 nan 0.000 0.275 102 P C -0.213 176.870 177.300 -0.361 0.000 1.228 102 P CA -0.393 62.365 63.100 -0.570 0.000 0.786 102 P CB 1.517 32.528 31.700 -1.149 0.000 0.927 103 V N 1.166 120.898 119.914 -0.304 0.000 2.555 103 V HA 0.556 4.674 4.120 -0.002 0.000 0.302 103 V C -0.414 175.795 176.094 0.192 0.000 1.038 103 V CA -1.154 61.118 62.300 -0.046 0.000 0.887 103 V CB 1.504 33.284 31.823 -0.072 0.000 0.991 103 V HN 0.415 nan 8.190 nan 0.000 0.434 104 L N 5.405 126.797 121.223 0.282 0.000 2.265 104 L HA 0.627 4.965 4.340 -0.002 0.000 0.289 104 L C -0.750 176.198 176.870 0.129 0.000 1.033 104 L CA -0.290 54.754 54.840 0.340 0.000 0.814 104 L CB 0.877 43.068 42.059 0.219 0.000 1.203 104 L HN 0.728 nan 8.230 nan 0.000 0.423 105 L N 4.490 125.763 121.223 0.084 0.000 2.309 105 L HA 0.552 4.890 4.340 -0.002 0.000 0.282 105 L C 0.550 177.451 176.870 0.050 0.000 1.036 105 L CA -0.653 54.196 54.840 0.016 0.000 0.806 105 L CB 1.811 43.829 42.059 -0.067 0.000 1.220 105 L HN 0.644 nan 8.230 nan 0.000 0.429 106 T N -0.531 114.062 114.554 0.065 0.000 2.881 106 T HA 0.623 4.971 4.350 -0.002 0.000 0.278 106 T C -0.415 174.328 174.700 0.071 0.000 0.982 106 T CA -0.763 61.367 62.100 0.050 0.000 0.989 106 T CB 1.773 70.664 68.868 0.039 0.000 1.058 106 T HN 0.736 nan 8.240 nan 0.000 0.529 107 E N -0.434 119.792 120.200 0.043 0.000 2.408 107 E HA 0.630 4.979 4.350 -0.002 0.000 0.275 107 E C -0.988 175.644 176.600 0.054 0.000 0.935 107 E CA -1.613 54.825 56.400 0.063 0.000 0.775 107 E CB 1.379 31.109 29.700 0.050 0.000 1.277 107 E HN 0.841 nan 8.360 nan 0.000 0.455 108 A N 2.169 125.040 122.820 0.084 0.000 2.498 108 A HA 0.339 4.658 4.320 -0.002 0.000 0.239 108 A C -2.151 175.521 177.584 0.148 0.000 1.068 108 A CA -0.973 51.128 52.037 0.106 0.000 0.766 108 A CB -0.631 18.442 19.000 0.123 0.000 1.003 108 A HN 0.468 nan 8.150 nan 0.000 0.497 109 P HA 0.121 nan 4.420 nan 0.000 0.263 109 P C 0.267 177.830 177.300 0.438 0.000 1.175 109 P CA 0.445 63.999 63.100 0.756 0.000 0.761 109 P CB 0.117 32.857 31.700 1.733 0.000 0.794 110 L N -1.374 120.241 121.223 0.653 0.000 4.040 110 L HA -0.284 4.054 4.340 -0.002 0.000 0.410 110 L C 0.582 177.497 176.870 0.076 0.000 1.187 110 L CA 0.031 54.915 54.840 0.074 0.000 0.956 110 L CB -1.756 40.182 42.059 -0.202 0.000 2.022 110 L HN 0.506 nan 8.230 nan 0.000 0.897 111 N N 1.550 120.324 118.700 0.124 0.000 2.447 111 N HA 0.189 4.928 4.740 -0.002 0.000 0.263 111 N C -2.146 173.422 175.510 0.097 0.000 1.226 111 N CA -1.081 52.038 53.050 0.116 0.000 0.906 111 N CB 0.676 39.237 38.487 0.124 0.000 1.060 111 N HN -0.056 nan 8.380 nan 0.000 0.468 112 P HA -0.069 nan 4.420 nan 0.000 0.264 112 P C 0.586 177.943 177.300 0.096 0.000 1.179 112 P CA -0.023 63.127 63.100 0.083 0.000 0.763 112 P CB 0.508 32.270 31.700 0.104 0.000 0.806 113 K N 3.074 123.502 120.400 0.047 0.000 2.032 113 K HA -0.254 4.065 4.320 -0.002 0.000 0.218 113 K C 1.813 178.513 176.600 0.167 0.000 1.054 113 K CA 2.480 58.792 56.287 0.042 0.000 0.941 113 K CB -1.330 31.137 32.500 -0.055 0.000 0.720 113 K HN 0.543 nan 8.250 nan 0.000 0.449 114 A N 1.397 124.292 122.820 0.124 0.000 2.067 114 A HA -0.142 4.176 4.320 -0.002 0.000 0.219 114 A C 1.821 179.466 177.584 0.103 0.000 1.158 114 A CA 1.545 53.647 52.037 0.109 0.000 0.661 114 A CB -0.455 18.593 19.000 0.079 0.000 0.801 114 A HN 0.359 nan 8.150 nan 0.000 0.452 115 N N -0.057 118.751 118.700 0.180 0.000 2.135 115 N HA -0.073 4.666 4.740 -0.002 0.000 0.186 115 N C 1.789 177.430 175.510 0.218 0.000 1.027 115 N CA 1.357 54.577 53.050 0.284 0.000 0.849 115 N CB -0.320 38.388 38.487 0.368 0.000 1.002 115 N HN 0.479 nan 8.380 nan 0.000 0.425 116 R N 0.923 121.538 120.500 0.191 0.000 2.091 116 R HA -0.087 4.252 4.340 -0.002 0.000 0.238 116 R C 1.831 178.189 176.300 0.096 0.000 1.136 116 R CA 1.357 57.549 56.100 0.154 0.000 0.959 116 R CB -0.221 30.188 30.300 0.182 0.000 0.856 116 R HN 0.472 nan 8.270 nan 0.000 0.437 117 E N 0.423 120.680 120.200 0.095 0.000 2.047 117 E HA -0.201 4.147 4.350 -0.002 0.000 0.191 117 E C 1.955 178.539 176.600 -0.027 0.000 0.987 117 E CA 0.957 57.378 56.400 0.035 0.000 0.799 117 E CB -0.049 29.681 29.700 0.049 0.000 0.752 117 E HN 0.183 nan 8.360 nan 0.000 0.449 118 K N 1.178 121.493 120.400 -0.142 0.000 2.147 118 K HA -0.136 4.183 4.320 -0.002 0.000 0.205 118 K C 2.356 178.791 176.600 -0.274 0.000 1.049 118 K CA 1.396 57.459 56.287 -0.373 0.000 0.936 118 K CB -0.053 31.868 32.500 -0.966 0.000 0.722 118 K HN 0.164 nan 8.250 nan 0.000 0.446 119 M N -1.359 118.207 119.600 -0.057 0.000 2.419 119 M HA -0.016 4.462 4.480 -0.002 0.000 0.264 119 M C 1.268 177.555 176.300 -0.021 0.000 1.082 119 M CA 1.451 56.828 55.300 0.127 0.000 1.119 119 M CB -0.131 32.662 32.600 0.322 0.000 1.398 119 M HN -0.152 nan 8.290 nan 0.000 0.453 120 T N 0.949 115.482 114.554 -0.035 0.000 2.737 120 T HA -0.178 4.171 4.350 -0.002 0.000 0.265 120 T C 1.631 176.243 174.700 -0.147 0.000 1.038 120 T CA 1.958 64.014 62.100 -0.072 0.000 1.144 120 T CB -0.276 68.636 68.868 0.075 0.000 0.866 120 T HN 0.533 nan 8.240 nan 0.000 0.434 121 Q N 0.922 120.702 119.800 -0.034 0.000 1.943 121 Q HA -0.159 4.179 4.340 -0.002 0.000 0.213 121 Q C 2.136 178.106 176.000 -0.050 0.000 1.017 121 Q CA 1.987 57.792 55.803 0.005 0.000 0.874 121 Q CB -0.674 28.070 28.738 0.010 0.000 0.960 121 Q HN 0.533 nan 8.270 nan 0.000 0.417 122 I N -0.342 120.216 120.570 -0.021 0.000 2.118 122 I HA -0.368 3.800 4.170 -0.002 0.000 0.241 122 I C 2.437 178.576 176.117 0.036 0.000 1.070 122 I CA 1.396 62.726 61.300 0.049 0.000 1.327 122 I CB -0.358 37.800 38.000 0.263 0.000 1.034 122 I HN 0.449 nan 8.210 nan 0.000 0.405 123 M N -0.561 119.026 119.600 -0.022 0.000 2.082 123 M HA -0.235 4.244 4.480 -0.002 0.000 0.258 123 M C 2.418 178.552 176.300 -0.277 0.000 1.069 123 M CA 2.138 57.360 55.300 -0.128 0.000 1.102 123 M CB -1.025 31.324 32.600 -0.418 0.000 1.336 123 M HN 0.155 nan 8.290 nan 0.000 0.404 124 F N 0.427 120.232 119.950 -0.241 0.000 2.149 124 F HA -0.083 4.443 4.527 -0.002 0.000 0.294 124 F C 2.477 178.185 175.800 -0.154 0.000 1.095 124 F CA 1.161 58.975 58.000 -0.309 0.000 1.276 124 F CB -0.689 37.832 39.000 -0.798 0.000 1.023 124 F HN 0.243 nan 8.300 nan 0.000 0.480 125 E N -0.865 119.375 120.200 0.066 0.000 2.076 125 E HA -0.095 4.253 4.350 -0.002 0.000 0.190 125 E C 2.015 178.616 176.600 0.000 0.000 0.979 125 E CA 1.667 58.113 56.400 0.076 0.000 0.807 125 E CB -0.251 29.509 29.700 0.100 0.000 0.761 125 E HN 0.269 nan 8.360 nan 0.000 0.454 126 T N 0.129 114.632 114.554 -0.085 0.000 2.937 126 T HA 0.007 4.355 4.350 -0.002 0.000 0.260 126 T C 1.070 175.539 174.700 -0.387 0.000 1.051 126 T CA 0.722 62.669 62.100 -0.256 0.000 1.141 126 T CB -0.037 68.607 68.868 -0.373 0.000 0.879 126 T HN 0.033 nan 8.240 nan 0.000 0.459 127 F N 0.931 120.910 119.950 0.048 0.000 2.704 127 F HA 0.386 4.912 4.527 -0.002 0.000 0.304 127 F C 0.828 176.584 175.800 -0.073 0.000 1.094 127 F CA -1.030 56.966 58.000 -0.007 0.000 1.275 127 F CB -0.606 38.339 39.000 -0.090 0.000 1.073 127 F HN 0.039 nan 8.300 nan 0.000 0.586 128 N N 1.237 119.991 118.700 0.090 0.000 2.641 128 N HA -0.191 4.547 4.740 -0.002 0.000 0.267 128 N C -0.957 174.573 175.510 0.032 0.000 1.087 128 N CA 0.745 53.843 53.050 0.079 0.000 0.731 128 N CB -0.818 37.707 38.487 0.063 0.000 0.886 128 N HN 0.084 nan 8.380 nan 0.000 0.547 129 T N 2.060 116.619 114.554 0.009 0.000 2.806 129 T HA 0.304 4.653 4.350 -0.002 0.000 0.290 129 T C -1.284 173.434 174.700 0.030 0.000 0.966 129 T CA -1.229 60.798 62.100 -0.121 0.000 1.060 129 T CB 1.605 70.240 68.868 -0.388 0.000 0.927 129 T HN 0.112 nan 8.240 nan 0.000 0.485 130 P HA 0.045 nan 4.420 nan 0.000 0.216 130 P C 0.077 177.388 177.300 0.018 0.000 1.150 130 P CA 0.859 63.934 63.100 -0.043 0.000 0.837 130 P CB 0.260 31.870 31.700 -0.149 0.000 0.786 131 A N -2.083 120.691 122.820 -0.077 0.000 2.586 131 A HA 0.748 5.067 4.320 -0.002 0.000 0.291 131 A C -1.461 175.973 177.584 -0.249 0.000 1.062 131 A CA -0.533 51.457 52.037 -0.079 0.000 0.666 131 A CB 0.762 19.488 19.000 -0.457 0.000 1.281 131 A HN 0.039 nan 8.150 nan 0.000 0.421 132 M N -0.322 119.316 119.600 0.065 0.000 2.603 132 M HA 0.852 5.331 4.480 -0.002 0.000 0.275 132 M C -1.593 175.087 176.300 0.634 0.000 1.226 132 M CA -0.483 54.910 55.300 0.155 0.000 0.870 132 M CB 1.258 33.707 32.600 -0.251 0.000 1.716 132 M HN 1.252 nan 8.290 nan 0.000 0.482 133 Y N 0.360 120.982 120.300 0.537 0.000 2.562 133 Y HA 0.847 5.396 4.550 -0.002 0.000 0.345 133 Y C -1.908 174.119 175.900 0.212 0.000 1.045 133 Y CA -0.943 57.385 58.100 0.380 0.000 1.028 133 Y CB 2.317 41.045 38.460 0.447 0.000 1.297 133 Y HN 0.750 nan 8.280 nan 0.000 0.463 134 V N 4.460 124.165 119.914 -0.348 0.000 2.349 134 V HA 0.781 4.900 4.120 -0.002 0.000 0.284 134 V C -0.389 175.509 176.094 -0.327 0.000 1.014 134 V CA -0.618 61.555 62.300 -0.211 0.000 0.826 134 V CB 0.842 32.562 31.823 -0.172 0.000 1.009 134 V HN 0.884 nan 8.190 nan 0.000 0.431 135 A N 5.426 128.219 122.820 -0.045 0.000 2.312 135 A HA 0.844 5.162 4.320 -0.002 0.000 0.326 135 A C -0.233 177.307 177.584 -0.072 0.000 1.172 135 A CA -0.638 51.396 52.037 -0.005 0.000 0.821 135 A CB 0.606 19.699 19.000 0.155 0.000 1.166 135 A HN 0.789 nan 8.150 nan 0.000 0.493 136 I N 1.661 122.142 120.570 -0.149 0.000 2.752 136 I HA -0.080 4.089 4.170 -0.002 0.000 0.287 136 I C 1.477 177.561 176.117 -0.054 0.000 1.188 136 I CA 0.291 61.507 61.300 -0.140 0.000 1.427 136 I CB 0.850 38.682 38.000 -0.280 0.000 1.365 136 I HN 0.888 nan 8.210 nan 0.000 0.585 137 Q N 4.300 124.091 119.800 -0.014 0.000 2.079 137 Q HA -0.163 4.176 4.340 -0.002 0.000 0.200 137 Q C 2.209 178.219 176.000 0.017 0.000 0.974 137 Q CA 1.688 57.498 55.803 0.011 0.000 0.840 137 Q CB -0.169 28.587 28.738 0.031 0.000 0.898 137 Q HN 0.890 nan 8.270 nan 0.000 0.430 138 A N 0.413 123.245 122.820 0.019 0.000 1.972 138 A HA -0.134 4.184 4.320 -0.002 0.000 0.219 138 A C 2.300 179.903 177.584 0.033 0.000 1.169 138 A CA 1.227 53.282 52.037 0.030 0.000 0.635 138 A CB -0.626 18.399 19.000 0.042 0.000 0.810 138 A HN 0.227 nan 8.150 nan 0.000 0.446 139 V N -0.442 119.491 119.914 0.031 0.000 2.626 139 V HA -0.189 3.930 4.120 -0.002 0.000 0.252 139 V C 2.298 178.438 176.094 0.076 0.000 1.067 139 V CA 1.685 64.026 62.300 0.069 0.000 1.081 139 V CB -0.577 31.313 31.823 0.112 0.000 0.686 139 V HN 0.489 nan 8.190 nan 0.000 0.468 140 L N -0.713 120.534 121.223 0.040 0.000 2.209 140 L HA 0.024 4.363 4.340 -0.002 0.000 0.207 140 L C 2.516 179.410 176.870 0.041 0.000 1.094 140 L CA 1.337 56.189 54.840 0.019 0.000 0.790 140 L CB -1.024 41.006 42.059 -0.048 0.000 0.932 140 L HN 0.177 nan 8.230 nan 0.000 0.447 141 S N 0.042 115.766 115.700 0.040 0.000 2.365 141 S HA -0.217 4.251 4.470 -0.002 0.000 0.225 141 S C 1.947 176.572 174.600 0.043 0.000 1.039 141 S CA 1.550 59.776 58.200 0.044 0.000 1.033 141 S CB -0.497 62.725 63.200 0.037 0.000 0.887 141 S HN 0.284 nan 8.310 nan 0.000 0.447 142 L N 0.161 121.409 121.223 0.042 0.000 2.017 142 L HA -0.058 4.280 4.340 -0.002 0.000 0.208 142 L C 2.090 178.958 176.870 -0.004 0.000 1.073 142 L CA 1.708 56.559 54.840 0.017 0.000 0.745 142 L CB -0.716 41.352 42.059 0.014 0.000 0.894 142 L HN 0.273 nan 8.230 nan 0.000 0.432 143 Y N -0.049 120.219 120.300 -0.053 0.000 2.165 143 Y HA -0.260 4.288 4.550 -0.002 0.000 0.286 143 Y C 2.385 178.244 175.900 -0.068 0.000 1.155 143 Y CA 1.582 59.635 58.100 -0.079 0.000 1.164 143 Y CB -0.545 37.852 38.460 -0.106 0.000 0.978 143 Y HN 0.269 nan 8.280 nan 0.000 0.513 144 A N -0.594 122.319 122.820 0.155 0.000 2.121 144 A HA -0.010 4.309 4.320 -0.002 0.000 0.218 144 A C 1.496 179.107 177.584 0.045 0.000 1.154 144 A CA 0.893 52.987 52.037 0.095 0.000 0.679 144 A CB -1.004 18.036 19.000 0.066 0.000 0.795 144 A HN 0.425 nan 8.150 nan 0.000 0.458 145 S N -1.536 114.171 115.700 0.011 0.000 2.693 145 S HA 0.498 4.967 4.470 -0.002 0.000 0.276 145 S C 0.825 175.398 174.600 -0.044 0.000 1.192 145 S CA -0.078 58.117 58.200 -0.008 0.000 0.994 145 S CB 1.257 64.452 63.200 -0.009 0.000 1.012 145 S HN 0.602 nan 8.310 nan 0.000 0.550 146 G N 0.096 108.886 108.800 -0.016 0.000 3.471 146 G HA2 0.351 4.310 3.960 -0.002 0.000 0.254 146 G HA3 0.351 4.310 3.960 -0.002 0.000 0.254 146 G C 0.096 174.973 174.900 -0.038 0.000 1.199 146 G CA -0.467 44.619 45.100 -0.024 0.000 1.683 146 G HN 0.775 nan 8.290 nan 0.000 0.625 147 R N -1.310 119.154 120.500 -0.060 0.000 2.739 147 R HA 0.492 4.831 4.340 -0.002 0.000 0.271 147 R C 0.621 176.854 176.300 -0.111 0.000 1.010 147 R CA -0.238 55.825 56.100 -0.061 0.000 0.897 147 R CB 1.055 31.334 30.300 -0.034 0.000 1.236 147 R HN 0.085 nan 8.270 nan 0.000 0.466 148 T N -2.562 111.934 114.554 -0.097 0.000 2.966 148 T HA 0.221 4.570 4.350 -0.002 0.000 0.254 148 T C 0.028 174.683 174.700 -0.075 0.000 0.961 148 T CA 0.013 62.031 62.100 -0.138 0.000 0.915 148 T CB 0.540 69.326 68.868 -0.137 0.000 1.186 148 T HN 0.510 nan 8.240 nan 0.000 0.505 149 T N 0.877 115.424 114.554 -0.012 0.000 2.893 149 T HA 0.773 5.122 4.350 -0.002 0.000 0.291 149 T C 0.004 174.720 174.700 0.027 0.000 1.028 149 T CA -0.303 61.828 62.100 0.051 0.000 0.995 149 T CB 1.893 70.829 68.868 0.113 0.000 1.051 149 T HN 0.713 nan 8.240 nan 0.000 0.470 150 G N 0.671 109.487 108.800 0.026 0.000 2.356 150 G HA2 0.428 4.386 3.960 -0.002 0.000 0.288 150 G HA3 0.428 4.386 3.960 -0.002 0.000 0.288 150 G C -2.227 172.669 174.900 -0.006 0.000 1.302 150 G CA -0.654 44.450 45.100 0.007 0.000 0.887 150 G HN 0.983 nan 8.290 nan 0.000 0.521 151 I N -0.381 120.180 120.570 -0.015 0.000 2.656 151 I HA 0.721 4.890 4.170 -0.002 0.000 0.292 151 I C -1.001 175.114 176.117 -0.003 0.000 1.144 151 I CA -1.027 60.261 61.300 -0.020 0.000 1.038 151 I CB 2.051 40.016 38.000 -0.059 0.000 1.244 151 I HN 0.513 nan 8.210 nan 0.000 0.420 152 V N 7.434 127.353 119.914 0.010 0.000 2.630 152 V HA 0.541 4.660 4.120 -0.002 0.000 0.305 152 V C -0.130 175.982 176.094 0.029 0.000 1.046 152 V CA -0.654 61.658 62.300 0.021 0.000 0.934 152 V CB 1.788 33.627 31.823 0.026 0.000 1.003 152 V HN 0.680 nan 8.190 nan 0.000 0.451 153 M N 4.496 124.115 119.600 0.032 0.000 2.046 153 M HA 0.406 4.885 4.480 -0.002 0.000 0.309 153 M C -1.260 175.062 176.300 0.037 0.000 0.935 153 M CA -0.243 55.079 55.300 0.036 0.000 0.915 153 M CB 0.959 33.579 32.600 0.033 0.000 1.474 153 M HN 0.772 nan 8.290 nan 0.000 0.415 154 D N 2.830 123.262 120.400 0.053 0.000 2.349 154 D HA 0.297 4.936 4.640 -0.002 0.000 0.232 154 D C -1.453 174.874 176.300 0.046 0.000 1.071 154 D CA 0.244 54.274 54.000 0.049 0.000 0.832 154 D CB 1.325 42.162 40.800 0.062 0.000 1.086 154 D HN 0.528 nan 8.370 nan 0.000 0.504 155 S N 2.359 118.071 115.700 0.020 0.000 2.733 155 S HA 0.607 5.076 4.470 -0.002 0.000 0.307 155 S C 0.289 174.888 174.600 -0.001 0.000 1.127 155 S CA -0.581 57.625 58.200 0.009 0.000 1.097 155 S CB 0.955 64.149 63.200 -0.010 0.000 1.003 155 S HN 0.577 nan 8.310 nan 0.000 0.477 156 G N 2.614 111.425 108.800 0.018 0.000 3.329 156 G HA2 0.208 4.167 3.960 -0.002 0.000 0.180 156 G HA3 0.208 4.167 3.960 -0.002 0.000 0.180 156 G C 0.264 175.165 174.900 0.003 0.000 1.640 156 G CA 0.114 45.220 45.100 0.010 0.000 1.018 156 G HN 0.624 nan 8.290 nan 0.000 0.581 157 D N -2.233 118.171 120.400 0.007 0.000 2.431 157 D HA 0.171 4.810 4.640 -0.002 0.000 0.227 157 D C 2.094 178.399 176.300 0.009 0.000 1.030 157 D CA 0.957 54.949 54.000 -0.013 0.000 0.897 157 D CB 0.298 41.072 40.800 -0.044 0.000 1.058 157 D HN 0.376 nan 8.370 nan 0.000 0.500 158 G N -0.298 108.538 108.800 0.059 0.000 2.848 158 G HA2 0.353 4.312 3.960 -0.002 0.000 0.213 158 G HA3 0.353 4.312 3.960 -0.002 0.000 0.213 158 G C -0.047 174.993 174.900 0.234 0.000 1.101 158 G CA 0.091 45.313 45.100 0.203 0.000 0.778 158 G HN 0.195 nan 8.290 nan 0.000 0.536 159 V N -0.491 119.494 119.914 0.117 0.000 3.232 159 V HA 0.752 4.871 4.120 -0.002 0.000 0.303 159 V C -1.435 174.685 176.094 0.044 0.000 1.311 159 V CA -0.426 61.909 62.300 0.059 0.000 1.061 159 V CB 2.377 34.248 31.823 0.080 0.000 1.085 159 V HN 0.028 nan 8.190 nan 0.000 0.447 160 T N 2.404 116.942 114.554 -0.027 0.000 2.886 160 T HA 0.756 5.104 4.350 -0.002 0.000 0.292 160 T C -1.618 173.034 174.700 -0.079 0.000 1.012 160 T CA -0.295 61.797 62.100 -0.013 0.000 0.982 160 T CB 1.189 70.026 68.868 -0.051 0.000 1.018 160 T HN 0.799 nan 8.240 nan 0.000 0.451 161 H N 0.440 119.506 119.070 -0.006 0.000 2.895 161 H HA 0.601 5.156 4.556 -0.002 0.000 0.373 161 H C -0.254 175.073 175.328 -0.001 0.000 1.174 161 H CA -0.671 55.376 56.048 -0.001 0.000 1.144 161 H CB 1.602 31.374 29.762 0.018 0.000 1.793 161 H HN 0.642 nan 8.280 nan 0.000 0.551 162 T N -0.053 114.580 114.554 0.132 0.000 2.771 162 T HA 0.615 4.964 4.350 -0.002 0.000 0.281 162 T C -0.664 174.079 174.700 0.073 0.000 0.982 162 T CA -0.794 61.346 62.100 0.066 0.000 0.978 162 T CB 0.695 69.573 68.868 0.017 0.000 0.930 162 T HN 0.250 nan 8.240 nan 0.000 0.447 163 V N 5.515 125.458 119.914 0.048 0.000 2.409 163 V HA 0.430 4.548 4.120 -0.002 0.000 0.290 163 V C -2.538 173.557 176.094 0.002 0.000 1.017 163 V CA -2.159 60.165 62.300 0.040 0.000 0.841 163 V CB 1.748 33.607 31.823 0.060 0.000 1.003 163 V HN 0.773 nan 8.190 nan 0.000 0.426 164 P HA 0.463 nan 4.420 nan 0.000 0.281 164 P C -0.769 176.538 177.300 0.013 0.000 1.252 164 P CA -0.091 62.989 63.100 -0.033 0.000 0.778 164 P CB 0.766 32.417 31.700 -0.081 0.000 0.895 165 I N 3.960 124.553 120.570 0.037 0.000 2.418 165 I HA 0.285 4.454 4.170 -0.002 0.000 0.287 165 I C -0.753 175.448 176.117 0.140 0.000 1.008 165 I CA -0.937 60.404 61.300 0.067 0.000 1.104 165 I CB 1.297 39.306 38.000 0.015 0.000 1.264 165 I HN 0.293 nan 8.210 nan 0.000 0.438 166 Y N 6.526 126.851 120.300 0.042 0.000 2.356 166 Y HA 0.322 4.871 4.550 -0.002 0.000 0.334 166 Y C 0.376 176.340 175.900 0.106 0.000 0.958 166 Y CA -1.278 56.856 58.100 0.057 0.000 1.196 166 Y CB 0.486 38.987 38.460 0.068 0.000 1.137 166 Y HN 0.623 nan 8.280 nan 0.000 0.485 167 E N 4.443 124.581 120.200 -0.102 0.000 2.389 167 E HA -0.220 4.129 4.350 -0.002 0.000 0.243 167 E C 1.002 177.443 176.600 -0.265 0.000 1.154 167 E CA 1.288 57.556 56.400 -0.219 0.000 0.723 167 E CB -1.515 27.921 29.700 -0.440 0.000 1.261 167 E HN 1.265 nan 8.360 nan 0.000 0.390 168 G N -0.869 107.740 108.800 -0.318 0.000 2.143 168 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.249 168 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.249 168 G C -0.338 174.200 174.900 -0.603 0.000 0.981 168 G CA 0.432 45.205 45.100 -0.546 0.000 0.665 168 G HN 0.238 nan 8.290 nan 0.000 0.528 169 Y N 0.323 120.588 120.300 -0.059 0.000 2.346 169 Y HA 0.677 5.226 4.550 -0.002 0.000 0.332 169 Y C 0.501 176.401 175.900 -0.001 0.000 0.985 169 Y CA -0.694 57.391 58.100 -0.026 0.000 1.112 169 Y CB 1.697 40.127 38.460 -0.049 0.000 1.170 169 Y HN 0.503 nan 8.280 nan 0.000 0.447 170 A N 4.087 126.966 122.820 0.099 0.000 2.425 170 A HA 0.521 4.840 4.320 -0.002 0.000 0.249 170 A C -0.451 177.152 177.584 0.032 0.000 1.084 170 A CA -0.374 51.692 52.037 0.050 0.000 0.781 170 A CB 0.138 19.156 19.000 0.030 0.000 1.019 170 A HN 0.831 nan 8.150 nan 0.000 0.490 171 L N 4.095 125.331 121.223 0.021 0.000 2.314 171 L HA 0.231 4.570 4.340 -0.002 0.000 0.275 171 L C -1.752 175.084 176.870 -0.057 0.000 1.068 171 L CA -1.556 53.307 54.840 0.039 0.000 0.894 171 L CB 1.222 43.308 42.059 0.045 0.000 1.275 171 L HN 0.548 nan 8.230 nan 0.000 0.432 172 P HA -0.225 nan 4.420 nan 0.000 0.216 172 P C 1.458 178.794 177.300 0.061 0.000 1.150 172 P CA 1.344 64.445 63.100 0.003 0.000 0.843 172 P CB -0.070 31.596 31.700 -0.056 0.000 0.787 173 H N -0.615 118.457 119.070 0.004 0.000 2.422 173 H HA 0.058 4.613 4.556 -0.002 0.000 0.298 173 H C 1.394 176.733 175.328 0.017 0.000 1.098 173 H CA 1.714 57.770 56.048 0.013 0.000 1.315 173 H CB -1.103 28.658 29.762 -0.001 0.000 1.382 173 H HN 0.097 nan 8.280 nan 0.000 0.523 174 A N 1.263 123.698 122.820 -0.643 0.000 2.308 174 A HA 0.299 4.618 4.320 -0.002 0.000 0.217 174 A C 1.111 178.595 177.584 -0.168 0.000 1.216 174 A CA -0.495 51.309 52.037 -0.388 0.000 0.864 174 A CB -0.205 18.499 19.000 -0.493 0.000 0.902 174 A HN 0.239 nan 8.150 nan 0.000 0.499 175 I N 0.968 121.491 120.570 -0.077 0.000 2.588 175 I HA 0.197 4.366 4.170 -0.002 0.000 0.283 175 I C -0.464 175.703 176.117 0.084 0.000 1.119 175 I CA 0.362 61.696 61.300 0.056 0.000 1.419 175 I CB 0.959 39.050 38.000 0.152 0.000 1.394 175 I HN 0.143 nan 8.210 nan 0.000 0.562 176 L N 6.457 127.740 121.223 0.101 0.000 2.408 176 L HA 0.558 4.897 4.340 -0.002 0.000 0.268 176 L C -0.446 176.394 176.870 -0.050 0.000 0.986 176 L CA -0.782 54.073 54.840 0.025 0.000 0.820 176 L CB 2.275 44.325 42.059 -0.014 0.000 1.303 176 L HN 0.560 nan 8.230 nan 0.000 0.411 177 R N 3.250 123.628 120.500 -0.204 0.000 2.562 177 R HA 0.793 5.131 4.340 -0.002 0.000 0.298 177 R C -2.017 174.100 176.300 -0.304 0.000 0.961 177 R CA -0.475 55.295 56.100 -0.551 0.000 0.881 177 R CB 1.690 31.687 30.300 -0.506 0.000 1.159 177 R HN 0.628 nan 8.270 nan 0.000 0.450 178 L N 3.324 124.367 121.223 -0.300 0.000 2.406 178 L HA 0.399 4.738 4.340 -0.002 0.000 0.272 178 L C -1.235 175.536 176.870 -0.165 0.000 0.980 178 L CA -0.710 54.020 54.840 -0.183 0.000 0.831 178 L CB 2.220 44.192 42.059 -0.144 0.000 1.253 178 L HN 0.772 nan 8.230 nan 0.000 0.406 179 D N 5.381 125.689 120.400 -0.153 0.000 2.639 179 D HA 0.436 5.075 4.640 -0.002 0.000 0.233 179 D C -1.065 175.158 176.300 -0.127 0.000 1.161 179 D CA 0.207 54.108 54.000 -0.166 0.000 1.003 179 D CB 0.539 41.204 40.800 -0.224 0.000 1.034 179 D HN 0.174 nan 8.370 nan 0.000 0.514 180 L N 0.368 121.552 121.223 -0.066 0.000 2.795 180 L HA 0.729 5.068 4.340 -0.002 0.000 0.260 180 L C -1.787 175.080 176.870 -0.004 0.000 0.935 180 L CA -0.422 54.402 54.840 -0.027 0.000 0.985 180 L CB 1.072 43.089 42.059 -0.071 0.000 1.433 180 L HN 0.117 nan 8.230 nan 0.000 0.447 181 A N 2.972 125.819 122.820 0.046 0.000 2.594 181 A HA 0.749 5.067 4.320 -0.002 0.000 0.307 181 A C 0.962 178.577 177.584 0.050 0.000 1.203 181 A CA -0.159 51.902 52.037 0.039 0.000 0.644 181 A CB 0.030 19.059 19.000 0.049 0.000 1.349 181 A HN 1.505 nan 8.150 nan 0.000 0.510 182 G N -0.264 108.555 108.800 0.032 0.000 2.596 182 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.223 182 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.223 182 G C 1.409 176.323 174.900 0.023 0.000 1.120 182 G CA 1.779 46.895 45.100 0.027 0.000 0.752 182 G HN 0.744 nan 8.290 nan 0.000 0.596 183 R N 0.049 120.548 120.500 -0.001 0.000 2.115 183 R HA -0.009 4.330 4.340 -0.002 0.000 0.226 183 R C 2.227 178.540 176.300 0.022 0.000 1.100 183 R CA 1.407 57.490 56.100 -0.027 0.000 0.980 183 R CB -0.156 30.073 30.300 -0.118 0.000 0.875 183 R HN 0.382 nan 8.270 nan 0.000 0.445 184 D N -0.131 120.307 120.400 0.062 0.000 2.178 184 D HA -0.158 4.481 4.640 -0.002 0.000 0.201 184 D C 1.342 177.700 176.300 0.097 0.000 0.980 184 D CA 0.855 54.903 54.000 0.080 0.000 0.842 184 D CB 0.114 40.955 40.800 0.068 0.000 0.948 184 D HN 0.087 nan 8.370 nan 0.000 0.472 185 L N 0.050 121.335 121.223 0.103 0.000 2.209 185 L HA 0.009 4.347 4.340 -0.002 0.000 0.207 185 L C 2.233 179.180 176.870 0.128 0.000 1.094 185 L CA 1.338 56.270 54.840 0.153 0.000 0.790 185 L CB -0.615 41.548 42.059 0.174 0.000 0.932 185 L HN -0.004 nan 8.230 nan 0.000 0.447 186 T N -0.919 113.674 114.554 0.065 0.000 2.746 186 T HA -0.158 4.190 4.350 -0.002 0.000 0.267 186 T C 1.415 176.110 174.700 -0.009 0.000 1.039 186 T CA 1.471 63.572 62.100 0.002 0.000 1.142 186 T CB -0.174 68.674 68.868 -0.033 0.000 0.866 186 T HN 0.243 nan 8.240 nan 0.000 0.444 187 D N 0.057 120.476 120.400 0.033 0.000 2.117 187 D HA -0.068 4.571 4.640 -0.002 0.000 0.197 187 D C 1.623 177.984 176.300 0.103 0.000 0.987 187 D CA 0.897 54.927 54.000 0.050 0.000 0.829 187 D CB -0.315 40.526 40.800 0.069 0.000 0.961 187 D HN 0.426 nan 8.370 nan 0.000 0.460 188 Y N 0.798 121.101 120.300 0.005 0.000 2.395 188 Y HA -0.008 4.540 4.550 -0.002 0.000 0.293 188 Y C 1.950 177.856 175.900 0.010 0.000 1.123 188 Y CA 0.480 58.592 58.100 0.020 0.000 1.227 188 Y CB -0.243 38.242 38.460 0.040 0.000 1.012 188 Y HN -0.074 nan 8.280 nan 0.000 0.552 189 L N 0.310 121.489 121.223 -0.072 0.000 2.027 189 L HA -0.167 4.172 4.340 -0.002 0.000 0.206 189 L C 2.518 179.288 176.870 -0.167 0.000 1.074 189 L CA 2.295 57.036 54.840 -0.164 0.000 0.745 189 L CB -0.744 41.256 42.059 -0.098 0.000 0.898 189 L HN 0.383 nan 8.230 nan 0.000 0.433 190 M N -0.835 118.678 119.600 -0.145 0.000 2.159 190 M HA -0.258 4.220 4.480 -0.002 0.000 0.263 190 M C 2.326 178.631 176.300 0.007 0.000 1.063 190 M CA 1.974 57.197 55.300 -0.129 0.000 1.110 190 M CB -0.169 32.345 32.600 -0.144 0.000 1.374 190 M HN 0.256 nan 8.290 nan 0.000 0.411 191 K N 0.632 121.017 120.400 -0.025 0.000 2.025 191 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 191 K C 1.883 178.445 176.600 -0.064 0.000 1.049 191 K CA 1.829 58.110 56.287 -0.010 0.000 0.933 191 K CB -0.397 32.107 32.500 0.007 0.000 0.714 191 K HN 0.667 nan 8.250 nan 0.000 0.438 192 I N -1.311 119.141 120.570 -0.197 0.000 2.394 192 I HA -0.177 3.992 4.170 -0.002 0.000 0.251 192 I C 1.891 177.987 176.117 -0.036 0.000 1.136 192 I CA 0.810 62.000 61.300 -0.184 0.000 1.425 192 I CB -0.322 37.459 38.000 -0.366 0.000 1.079 192 I HN 0.024 nan 8.210 nan 0.000 0.425 193 L N 1.475 122.732 121.223 0.056 0.000 2.056 193 L HA -0.107 4.231 4.340 -0.002 0.000 0.207 193 L C 2.617 179.726 176.870 0.398 0.000 1.078 193 L CA 2.064 57.087 54.840 0.305 0.000 0.749 193 L CB -1.039 41.216 42.059 0.327 0.000 0.901 193 L HN 0.248 nan 8.230 nan 0.000 0.433 194 T N -1.168 113.556 114.554 0.282 0.000 2.915 194 T HA -0.133 4.215 4.350 -0.002 0.000 0.269 194 T C 1.700 176.427 174.700 0.046 0.000 1.071 194 T CA 0.983 63.190 62.100 0.180 0.000 1.132 194 T CB -0.051 68.923 68.868 0.176 0.000 0.878 194 T HN 0.396 nan 8.240 nan 0.000 0.479 195 E N 0.730 120.941 120.200 0.018 0.000 2.150 195 E HA -0.030 4.319 4.350 -0.002 0.000 0.193 195 E C 1.973 178.526 176.600 -0.078 0.000 0.985 195 E CA 0.501 56.883 56.400 -0.030 0.000 0.814 195 E CB -0.030 29.647 29.700 -0.039 0.000 0.752 195 E HN 0.232 nan 8.360 nan 0.000 0.466 196 R N 0.275 120.705 120.500 -0.116 0.000 2.391 196 R HA 0.001 4.340 4.340 -0.002 0.000 0.225 196 R C 0.268 176.332 176.300 -0.393 0.000 1.079 196 R CA 0.465 56.411 56.100 -0.257 0.000 1.147 196 R CB -0.484 29.641 30.300 -0.291 0.000 1.103 196 R HN 0.202 nan 8.270 nan 0.000 0.499 197 G N 0.616 109.277 108.800 -0.231 0.000 2.338 197 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.296 197 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.296 197 G C -0.665 174.096 174.900 -0.230 0.000 1.040 197 G CA 0.230 45.211 45.100 -0.197 0.000 1.004 197 G HN 0.294 nan 8.290 nan 0.000 0.509 198 Y N -0.237 120.010 120.300 -0.088 0.000 2.568 198 Y HA 0.707 5.255 4.550 -0.003 0.000 0.327 198 Y C 0.812 176.548 175.900 -0.274 0.000 1.163 198 Y CA -1.386 56.595 58.100 -0.200 0.000 1.219 198 Y CB 2.154 40.485 38.460 -0.214 0.000 1.308 198 Y HN 0.186 nan 8.280 nan 0.000 0.503 199 S N 1.486 117.004 115.700 -0.303 0.000 2.789 199 S HA 0.375 4.843 4.470 -0.002 0.000 0.286 199 S C -1.225 173.030 174.600 -0.576 0.000 1.153 199 S CA -0.545 57.480 58.200 -0.293 0.000 1.084 199 S CB -0.170 62.936 63.200 -0.158 0.000 1.036 199 S HN 0.397 nan 8.310 nan 0.000 0.484 200 F N 2.209 122.172 119.950 0.023 0.000 2.848 200 F HA 0.207 4.733 4.527 -0.002 0.000 0.321 200 F C 1.994 177.793 175.800 -0.002 0.000 1.281 200 F CA -0.722 57.276 58.000 -0.004 0.000 1.209 200 F CB -0.072 38.917 39.000 -0.018 0.000 1.152 200 F HN 0.590 nan 8.300 nan 0.000 0.521 201 T N -4.251 110.331 114.554 0.047 0.000 3.023 201 T HA -0.025 4.323 4.350 -0.002 0.000 0.266 201 T C 0.924 175.652 174.700 0.047 0.000 1.093 201 T CA 0.724 62.850 62.100 0.044 0.000 1.129 201 T CB -0.221 68.649 68.868 0.003 0.000 0.899 201 T HN 0.117 nan 8.240 nan 0.000 0.491 202 T N 2.771 117.355 114.554 0.051 0.000 2.963 202 T HA 0.412 4.761 4.350 -0.002 0.000 0.343 202 T C 0.949 175.670 174.700 0.035 0.000 1.146 202 T CA -0.035 62.085 62.100 0.034 0.000 1.016 202 T CB 0.987 69.865 68.868 0.016 0.000 1.046 202 T HN 0.453 nan 8.240 nan 0.000 0.496 203 T N 2.699 117.269 114.554 0.028 0.000 11.097 203 T HA -0.434 3.914 4.350 -0.002 0.000 0.403 203 T C 2.105 176.811 174.700 0.011 0.000 1.451 203 T CA 2.041 64.150 62.100 0.015 0.000 2.349 203 T CB -1.459 67.409 68.868 0.000 0.000 2.818 203 T HN 0.740 nan 8.240 nan 0.000 0.965 204 A N 2.674 125.499 122.820 0.008 0.000 1.851 204 A HA -0.168 4.150 4.320 -0.002 0.000 0.216 204 A C 2.197 179.793 177.584 0.021 0.000 1.195 204 A CA 2.708 54.748 52.037 0.006 0.000 0.622 204 A CB -0.929 18.076 19.000 0.008 0.000 0.831 204 A HN 0.987 nan 8.150 nan 0.000 0.444 205 E N -0.740 119.492 120.200 0.053 0.000 2.510 205 E HA -0.174 4.175 4.350 -0.002 0.000 0.202 205 E C 1.814 178.460 176.600 0.078 0.000 1.072 205 E CA 0.633 57.095 56.400 0.102 0.000 0.883 205 E CB -0.234 29.573 29.700 0.178 0.000 0.818 205 E HN 0.517 nan 8.360 nan 0.000 0.548 206 R N 0.806 121.322 120.500 0.027 0.000 2.153 206 R HA -0.034 4.305 4.340 -0.002 0.000 0.218 206 R C 1.354 177.600 176.300 -0.091 0.000 1.072 206 R CA 0.725 56.807 56.100 -0.030 0.000 0.990 206 R CB 0.148 30.443 30.300 -0.009 0.000 0.889 206 R HN 0.154 nan 8.270 nan 0.000 0.452 207 E N 0.438 120.600 120.200 -0.062 0.000 2.502 207 E HA -0.035 4.314 4.350 -0.002 0.000 0.194 207 E C 1.300 177.844 176.600 -0.094 0.000 1.062 207 E CA 0.140 56.497 56.400 -0.072 0.000 0.867 207 E CB 0.111 29.787 29.700 -0.041 0.000 0.888 207 E HN 0.233 nan 8.360 nan 0.000 0.510 208 I N -0.048 120.454 120.570 -0.114 0.000 3.419 208 I HA -0.155 4.014 4.170 -0.002 0.000 0.286 208 I C 2.048 177.962 176.117 -0.338 0.000 1.268 208 I CA 0.279 61.493 61.300 -0.142 0.000 1.414 208 I CB 0.269 38.265 38.000 -0.007 0.000 1.074 208 I HN -0.053 nan 8.210 nan 0.000 0.457 209 V N -1.632 118.022 119.914 -0.433 0.000 2.548 209 V HA -0.140 3.978 4.120 -0.002 0.000 0.249 209 V C 2.558 178.479 176.094 -0.289 0.000 1.055 209 V CA 1.267 63.275 62.300 -0.487 0.000 1.065 209 V CB -1.091 30.407 31.823 -0.542 0.000 0.681 209 V HN 0.335 nan 8.190 nan 0.000 0.462 210 R N 1.137 121.518 120.500 -0.197 0.000 2.103 210 R HA -0.241 4.098 4.340 -0.002 0.000 0.242 210 R C 1.945 178.180 176.300 -0.109 0.000 1.142 210 R CA 2.678 58.707 56.100 -0.118 0.000 0.960 210 R CB -0.468 29.780 30.300 -0.086 0.000 0.858 210 R HN 0.674 nan 8.270 nan 0.000 0.439 211 D N -0.303 120.014 120.400 -0.138 0.000 2.183 211 D HA -0.062 4.576 4.640 -0.002 0.000 0.203 211 D C 1.839 178.029 176.300 -0.183 0.000 0.969 211 D CA 1.010 54.950 54.000 -0.099 0.000 0.842 211 D CB 0.045 40.835 40.800 -0.017 0.000 0.957 211 D HN 0.271 nan 8.370 nan 0.000 0.484 212 I N 0.751 121.079 120.570 -0.404 0.000 2.179 212 I HA -0.249 3.920 4.170 -0.002 0.000 0.242 212 I C 2.344 178.397 176.117 -0.107 0.000 1.088 212 I CA 1.038 62.116 61.300 -0.370 0.000 1.357 212 I CB -0.188 37.529 38.000 -0.471 0.000 1.051 212 I HN -0.070 nan 8.210 nan 0.000 0.409 213 K N 1.161 121.509 120.400 -0.086 0.000 2.009 213 K HA -0.234 4.084 4.320 -0.002 0.000 0.210 213 K C 1.958 178.632 176.600 0.124 0.000 1.049 213 K CA 1.954 58.260 56.287 0.032 0.000 0.929 213 K CB -0.039 32.478 32.500 0.028 0.000 0.714 213 K HN 0.361 nan 8.250 nan 0.000 0.440 214 E N -0.303 119.936 120.200 0.064 0.000 2.216 214 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 214 E C 1.802 178.467 176.600 0.108 0.000 0.988 214 E CA 0.813 57.263 56.400 0.082 0.000 0.834 214 E CB 0.233 29.942 29.700 0.015 0.000 0.772 214 E HN 0.126 nan 8.360 nan 0.000 0.479 215 K N -0.061 120.399 120.400 0.100 0.000 2.262 215 K HA 0.106 4.424 4.320 -0.002 0.000 0.200 215 K C 1.470 178.180 176.600 0.183 0.000 1.049 215 K CA 0.547 56.918 56.287 0.140 0.000 0.979 215 K CB 0.479 33.086 32.500 0.178 0.000 0.773 215 K HN 0.026 nan 8.250 nan 0.000 0.474 216 L N -0.989 120.340 121.223 0.177 0.000 2.717 216 L HA 0.233 4.572 4.340 -0.002 0.000 0.239 216 L C 0.259 177.292 176.870 0.272 0.000 1.086 216 L CA -0.407 54.550 54.840 0.195 0.000 0.897 216 L CB 0.445 42.567 42.059 0.104 0.000 1.214 216 L HN -0.055 nan 8.230 nan 0.000 0.508 217 C N 0.692 120.146 119.300 0.256 0.000 2.700 217 C HA 0.231 4.689 4.460 -0.002 0.000 0.397 217 C C -0.185 175.074 174.990 0.448 0.000 1.301 217 C CA 0.262 59.435 59.018 0.258 0.000 2.219 217 C CB -0.426 27.378 27.740 0.108 0.000 2.699 217 C HN 0.177 nan 8.230 nan 0.000 0.669 218 Y N -0.483 119.836 120.300 0.032 0.000 2.581 218 Y HA 0.527 5.076 4.550 -0.002 0.000 0.337 218 Y C -0.249 175.671 175.900 0.034 0.000 1.108 218 Y CA -0.917 57.233 58.100 0.083 0.000 1.033 218 Y CB 1.269 39.813 38.460 0.140 0.000 1.318 218 Y HN 0.351 nan 8.280 nan 0.000 0.459 219 V N 2.286 122.296 119.914 0.160 0.000 2.459 219 V HA 0.801 4.920 4.120 -0.002 0.000 0.295 219 V C -0.023 176.141 176.094 0.117 0.000 1.029 219 V CA -1.001 61.371 62.300 0.122 0.000 0.874 219 V CB 1.297 33.183 31.823 0.106 0.000 0.985 219 V HN 0.871 nan 8.190 nan 0.000 0.438 220 A N 4.135 127.021 122.820 0.109 0.000 2.316 220 A HA 0.616 4.935 4.320 -0.002 0.000 0.284 220 A C 0.878 178.420 177.584 -0.071 0.000 1.115 220 A CA -0.357 51.678 52.037 -0.002 0.000 0.812 220 A CB 0.586 19.550 19.000 -0.060 0.000 1.064 220 A HN 0.914 nan 8.150 nan 0.000 0.489 221 L N 0.282 121.450 121.223 -0.092 0.000 2.095 221 L HA 0.054 4.393 4.340 -0.002 0.000 0.204 221 L C 0.221 177.022 176.870 -0.116 0.000 1.080 221 L CA 1.112 55.885 54.840 -0.113 0.000 0.759 221 L CB 0.223 42.231 42.059 -0.085 0.000 0.914 221 L HN 0.698 nan 8.230 nan 0.000 0.439 222 D N -1.149 119.193 120.400 -0.097 0.000 2.408 222 D HA 0.038 4.677 4.640 -0.002 0.000 0.261 222 D C 0.614 176.886 176.300 -0.046 0.000 1.190 222 D CA -0.400 53.559 54.000 -0.068 0.000 0.910 222 D CB 1.147 41.903 40.800 -0.073 0.000 1.097 222 D HN -0.059 nan 8.370 nan 0.000 0.522 223 F N 3.359 123.235 119.950 -0.124 0.000 2.063 223 F HA -0.269 4.256 4.527 -0.003 0.000 0.297 223 F C 2.087 177.864 175.800 -0.037 0.000 1.099 223 F CA 2.340 60.306 58.000 -0.057 0.000 1.220 223 F CB -0.010 39.039 39.000 0.082 0.000 0.972 223 F HN 0.523 nan 8.300 nan 0.000 0.487 224 E N -0.494 119.676 120.200 -0.051 0.000 2.021 224 E HA -0.312 4.037 4.350 -0.002 0.000 0.200 224 E C 2.241 178.746 176.600 -0.159 0.000 1.015 224 E CA 1.577 57.910 56.400 -0.112 0.000 0.824 224 E CB -0.686 29.016 29.700 0.004 0.000 0.762 224 E HN 0.508 nan 8.360 nan 0.000 0.454 225 Q N -0.062 119.663 119.800 -0.126 0.000 2.500 225 Q HA -0.155 4.184 4.340 -0.002 0.000 0.213 225 Q C 1.485 177.365 176.000 -0.200 0.000 0.974 225 Q CA 1.031 56.756 55.803 -0.130 0.000 0.918 225 Q CB 0.204 28.884 28.738 -0.095 0.000 0.980 225 Q HN 0.280 nan 8.270 nan 0.000 0.505 226 E N -0.639 119.366 120.200 -0.324 0.000 2.230 226 E HA -0.034 4.315 4.350 -0.002 0.000 0.192 226 E C 1.682 177.987 176.600 -0.493 0.000 0.987 226 E CA 0.535 56.615 56.400 -0.533 0.000 0.841 226 E CB 0.156 29.300 29.700 -0.927 0.000 0.783 226 E HN 0.172 nan 8.360 nan 0.000 0.481 227 M N -0.141 119.243 119.600 -0.360 0.000 2.175 227 M HA 0.047 4.525 4.480 -0.002 0.000 0.264 227 M C 1.972 178.248 176.300 -0.040 0.000 1.063 227 M CA 1.359 56.615 55.300 -0.075 0.000 1.119 227 M CB -0.782 31.680 32.600 -0.230 0.000 1.377 227 M HN 0.236 nan 8.290 nan 0.000 0.415 228 A N -0.984 121.783 122.820 -0.087 0.000 2.208 228 A HA 0.043 4.361 4.320 -0.002 0.000 0.209 228 A C 1.265 178.821 177.584 -0.047 0.000 1.161 228 A CA 0.782 52.787 52.037 -0.053 0.000 0.782 228 A CB -0.512 18.454 19.000 -0.055 0.000 0.816 228 A HN 0.405 nan 8.150 nan 0.000 0.477 229 T N -0.199 114.312 114.554 -0.072 0.000 3.242 229 T HA 0.570 4.919 4.350 -0.002 0.000 0.253 229 T C 0.802 175.493 174.700 -0.015 0.000 0.946 229 T CA 0.490 62.554 62.100 -0.060 0.000 0.944 229 T CB 0.447 69.256 68.868 -0.099 0.000 1.122 229 T HN 0.465 nan 8.240 nan 0.000 0.546 230 A N 0.709 123.553 122.820 0.041 0.000 1.786 230 A HA 0.742 5.061 4.320 -0.002 0.000 0.208 230 A C 2.120 179.729 177.584 0.041 0.000 1.787 230 A CA 0.548 52.649 52.037 0.105 0.000 1.125 230 A CB -0.884 18.232 19.000 0.195 0.000 1.082 230 A HN 0.417 nan 8.150 nan 0.000 0.534 231 A N 0.964 123.796 122.820 0.020 0.000 2.024 231 A HA -0.019 4.299 4.320 -0.002 0.000 0.220 231 A C 1.747 179.330 177.584 -0.001 0.000 1.164 231 A CA 1.947 53.986 52.037 0.003 0.000 0.643 231 A CB -0.892 18.104 19.000 -0.007 0.000 0.806 231 A HN 1.206 nan 8.150 nan 0.000 0.451 232 S N -0.055 115.642 115.700 -0.005 0.000 3.149 232 S HA 0.358 4.827 4.470 -0.002 0.000 0.228 232 S C 0.867 175.466 174.600 -0.002 0.000 1.393 232 S CA 0.165 58.361 58.200 -0.007 0.000 1.224 232 S CB -0.153 63.039 63.200 -0.013 0.000 1.112 232 S HN 0.365 nan 8.310 nan 0.000 0.502 233 S N 2.982 118.684 115.700 0.003 0.000 2.532 233 S HA -0.200 4.268 4.470 -0.002 0.000 0.254 233 S C 1.772 176.374 174.600 0.004 0.000 1.196 233 S CA 1.487 59.691 58.200 0.007 0.000 1.786 233 S CB -1.026 62.178 63.200 0.007 0.000 1.079 233 S HN 1.027 nan 8.310 nan 0.000 0.389 234 S N 0.722 116.424 115.700 0.003 0.000 4.158 234 S HA -0.297 4.171 4.470 -0.002 0.000 0.537 234 S C 1.406 176.008 174.600 0.003 0.000 1.791 234 S CA 1.627 59.829 58.200 0.003 0.000 4.169 234 S CB -1.755 61.446 63.200 0.001 0.000 0.780 234 S HN 0.562 nan 8.310 nan 0.000 0.454 235 S N 1.921 117.622 115.700 0.002 0.000 2.603 235 S HA 0.328 4.796 4.470 -0.002 0.000 0.220 235 S C 1.321 175.915 174.600 -0.010 0.000 0.967 235 S CA 0.460 58.660 58.200 -0.001 0.000 0.920 235 S CB -0.166 63.035 63.200 0.002 0.000 0.773 235 S HN 0.394 nan 8.310 nan 0.000 0.529 236 L N 0.918 122.137 121.223 -0.006 0.000 2.354 236 L HA 0.225 4.563 4.340 -0.002 0.000 0.212 236 L C 0.789 177.649 176.870 -0.018 0.000 1.091 236 L CA 0.941 55.772 54.840 -0.015 0.000 0.828 236 L CB -0.832 41.243 42.059 0.026 0.000 0.973 236 L HN 0.273 nan 8.230 nan 0.000 0.461 237 E N 1.541 121.741 120.200 -0.001 0.000 2.289 237 E HA 0.287 4.636 4.350 -0.002 0.000 0.278 237 E C -0.454 176.151 176.600 0.009 0.000 1.032 237 E CA -0.030 56.374 56.400 0.008 0.000 0.854 237 E CB 1.686 31.398 29.700 0.020 0.000 1.046 237 E HN -0.073 nan 8.360 nan 0.000 0.409 238 K N 0.473 120.882 120.400 0.016 0.000 2.340 238 K HA 0.460 4.779 4.320 -0.002 0.000 0.244 238 K C -0.797 175.837 176.600 0.057 0.000 0.973 238 K CA -0.598 55.708 56.287 0.031 0.000 0.828 238 K CB 1.974 34.494 32.500 0.033 0.000 1.226 238 K HN 0.232 nan 8.250 nan 0.000 0.437 239 S N 0.716 116.451 115.700 0.059 0.000 2.501 239 S HA 0.492 4.961 4.470 -0.002 0.000 0.301 239 S C -1.564 173.094 174.600 0.096 0.000 1.096 239 S CA -0.600 57.644 58.200 0.073 0.000 1.063 239 S CB 0.649 63.871 63.200 0.037 0.000 1.042 239 S HN 0.442 nan 8.310 nan 0.000 0.494 240 Y N 1.485 121.776 120.300 -0.014 0.000 2.446 240 Y HA 0.394 4.943 4.550 -0.003 0.000 0.345 240 Y C -0.146 175.742 175.900 -0.021 0.000 0.984 240 Y CA -0.601 57.490 58.100 -0.015 0.000 1.058 240 Y CB 1.238 39.687 38.460 -0.018 0.000 1.220 240 Y HN 0.611 nan 8.280 nan 0.000 0.455 241 E N 5.748 125.821 120.200 -0.211 0.000 2.134 241 E HA 0.270 4.618 4.350 -0.002 0.000 0.278 241 E C -1.167 175.460 176.600 0.044 0.000 0.959 241 E CA -0.703 55.643 56.400 -0.091 0.000 0.783 241 E CB 0.793 30.386 29.700 -0.180 0.000 1.095 241 E HN 0.569 nan 8.360 nan 0.000 0.399 242 L N 6.322 127.597 121.223 0.087 0.000 2.461 242 L HA 0.073 4.411 4.340 -0.002 0.000 0.272 242 L C -1.070 175.830 176.870 0.050 0.000 1.197 242 L CA -1.227 53.674 54.840 0.101 0.000 0.836 242 L CB -0.177 41.914 42.059 0.054 0.000 1.105 242 L HN 0.550 nan 8.230 nan 0.000 0.477 243 P HA -0.273 nan 4.420 nan 0.000 0.217 243 P C 1.059 178.366 177.300 0.012 0.000 1.162 243 P CA 1.390 64.507 63.100 0.028 0.000 0.901 243 P CB 0.067 31.788 31.700 0.035 0.000 0.793 244 D N -0.434 119.974 120.400 0.014 0.000 2.397 244 D HA -0.180 4.459 4.640 -0.002 0.000 0.219 244 D C 1.590 177.888 176.300 -0.003 0.000 0.975 244 D CA 1.739 55.740 54.000 0.002 0.000 0.940 244 D CB -0.701 40.098 40.800 -0.002 0.000 0.884 244 D HN 0.330 nan 8.370 nan 0.000 0.505 245 G N -0.055 108.742 108.800 -0.004 0.000 2.336 245 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.233 245 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.233 245 G C 0.428 175.323 174.900 -0.009 0.000 1.053 245 G CA 0.358 45.452 45.100 -0.010 0.000 0.625 245 G HN 0.481 nan 8.290 nan 0.000 0.511 246 Q N 0.458 120.255 119.800 -0.005 0.000 2.539 246 Q HA 0.430 4.769 4.340 -0.002 0.000 0.268 246 Q C 0.117 176.118 176.000 0.001 0.000 1.109 246 Q CA 0.482 56.283 55.803 -0.004 0.000 0.968 246 Q CB 1.227 29.957 28.738 -0.013 0.000 1.309 246 Q HN 0.563 nan 8.270 nan 0.000 0.497 247 V N 2.401 122.320 119.914 0.009 0.000 2.815 247 V HA 0.526 4.644 4.120 -0.002 0.000 0.314 247 V C -0.459 175.641 176.094 0.011 0.000 1.064 247 V CA -0.633 61.677 62.300 0.017 0.000 0.952 247 V CB 1.924 33.760 31.823 0.022 0.000 1.020 247 V HN 0.621 nan 8.190 nan 0.000 0.439 248 I N 3.447 124.020 120.570 0.005 0.000 2.603 248 I HA 0.561 4.729 4.170 -0.002 0.000 0.300 248 I C -0.442 175.703 176.117 0.047 0.000 1.017 248 I CA -0.350 60.889 61.300 -0.103 0.000 1.098 248 I CB 2.491 40.425 38.000 -0.110 0.000 1.279 248 I HN 0.488 nan 8.210 nan 0.000 0.437 249 T N 5.943 120.583 114.554 0.142 0.000 2.881 249 T HA 0.674 5.023 4.350 -0.002 0.000 0.290 249 T C -0.622 174.173 174.700 0.159 0.000 1.000 249 T CA -0.348 61.834 62.100 0.137 0.000 0.978 249 T CB 1.522 70.465 68.868 0.125 0.000 0.997 249 T HN 0.192 nan 8.240 nan 0.000 0.443 250 I N 1.916 122.539 120.570 0.089 0.000 2.498 250 I HA 0.687 4.856 4.170 -0.002 0.000 0.290 250 I C 0.827 176.954 176.117 0.018 0.000 1.032 250 I CA -0.217 61.118 61.300 0.058 0.000 1.073 250 I CB 2.168 40.185 38.000 0.027 0.000 1.251 250 I HN 0.829 nan 8.210 nan 0.000 0.426 251 G N 3.104 111.899 108.800 -0.007 0.000 2.710 251 G HA2 0.029 3.988 3.960 -0.002 0.000 0.198 251 G HA3 0.029 3.988 3.960 -0.002 0.000 0.198 251 G C 0.830 175.671 174.900 -0.098 0.000 1.797 251 G CA 0.255 45.340 45.100 -0.026 0.000 0.759 251 G HN 0.563 nan 8.290 nan 0.000 0.808 252 N N 1.438 120.053 118.700 -0.141 0.000 2.364 252 N HA -0.070 4.669 4.740 -0.002 0.000 0.183 252 N C 1.493 176.615 175.510 -0.647 0.000 1.022 252 N CA 1.858 54.672 53.050 -0.394 0.000 0.883 252 N CB -0.397 37.953 38.487 -0.229 0.000 0.965 252 N HN 0.547 nan 8.380 nan 0.000 0.438 253 E N 0.520 120.534 120.200 -0.309 0.000 2.097 253 E HA -0.128 4.221 4.350 -0.002 0.000 0.196 253 E C 2.081 178.557 176.600 -0.206 0.000 1.000 253 E CA 1.386 57.649 56.400 -0.227 0.000 0.804 253 E CB -0.145 29.484 29.700 -0.119 0.000 0.740 253 E HN 0.440 nan 8.360 nan 0.000 0.454 254 R N -0.163 120.234 120.500 -0.173 0.000 2.103 254 R HA -0.179 4.160 4.340 -0.002 0.000 0.242 254 R C 2.270 178.587 176.300 0.028 0.000 1.142 254 R CA 1.939 58.007 56.100 -0.054 0.000 0.960 254 R CB -0.428 29.850 30.300 -0.036 0.000 0.858 254 R HN 0.370 nan 8.270 nan 0.000 0.439 255 F N -0.912 119.101 119.950 0.105 0.000 2.530 255 F HA 0.264 4.790 4.527 -0.002 0.000 0.292 255 F C 1.746 177.683 175.800 0.228 0.000 1.109 255 F CA -0.057 58.040 58.000 0.161 0.000 1.450 255 F CB -0.353 38.765 39.000 0.196 0.000 1.114 255 F HN -0.293 nan 8.300 nan 0.000 0.560 256 R N 0.135 120.607 120.500 -0.046 0.000 2.193 256 R HA -0.124 4.215 4.340 -0.002 0.000 0.229 256 R C 2.261 178.734 176.300 0.288 0.000 1.110 256 R CA 1.172 57.424 56.100 0.253 0.000 0.988 256 R CB -1.069 29.299 30.300 0.113 0.000 0.871 256 R HN 0.532 nan 8.270 nan 0.000 0.458 257 C N 1.189 120.573 119.300 0.141 0.000 2.762 257 C HA 0.007 4.466 4.460 -0.002 0.000 0.288 257 C C -0.639 174.411 174.990 0.100 0.000 1.272 257 C CA 0.464 59.598 59.018 0.192 0.000 1.729 257 C CB -0.971 26.799 27.740 0.050 0.000 2.135 257 C HN 0.223 nan 8.230 nan 0.000 0.482 258 P HA -0.111 nan 4.420 nan 0.000 0.218 258 P C 1.286 178.550 177.300 -0.060 0.000 1.146 258 P CA 1.365 64.327 63.100 -0.230 0.000 0.813 258 P CB -0.347 30.975 31.700 -0.630 0.000 0.778 259 E N -0.422 119.746 120.200 -0.053 0.000 2.267 259 E HA -0.165 4.184 4.350 -0.002 0.000 0.197 259 E C 1.896 178.186 176.600 -0.516 0.000 0.998 259 E CA 1.165 57.410 56.400 -0.259 0.000 0.830 259 E CB -0.519 28.859 29.700 -0.537 0.000 0.751 259 E HN 0.232 nan 8.360 nan 0.000 0.491 260 A N 0.558 123.163 122.820 -0.360 0.000 2.121 260 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 260 A C 2.231 179.643 177.584 -0.286 0.000 1.154 260 A CA 0.524 52.330 52.037 -0.386 0.000 0.679 260 A CB -0.391 18.408 19.000 -0.336 0.000 0.795 260 A HN 0.176 nan 8.150 nan 0.000 0.458 261 L N -2.238 118.838 121.223 -0.245 0.000 2.093 261 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 261 L C 2.168 178.744 176.870 -0.490 0.000 1.085 261 L CA 1.178 55.812 54.840 -0.342 0.000 0.755 261 L CB -0.352 41.478 42.059 -0.382 0.000 0.904 261 L HN 0.425 nan 8.230 nan 0.000 0.435 262 F N -0.651 119.209 119.950 -0.149 0.000 2.473 262 F HA 0.031 4.556 4.527 -0.002 0.000 0.294 262 F C 0.951 176.703 175.800 -0.080 0.000 1.103 262 F CA 0.357 58.316 58.000 -0.068 0.000 1.442 262 F CB 0.220 39.095 39.000 -0.208 0.000 1.097 262 F HN 0.037 nan 8.300 nan 0.000 0.547 263 Q N 0.539 120.237 119.800 -0.169 0.000 2.771 263 Q HA 0.233 4.572 4.340 -0.002 0.000 0.247 263 Q C -2.331 173.524 176.000 -0.242 0.000 0.986 263 Q CA -1.624 54.043 55.803 -0.226 0.000 0.713 263 Q CB 1.374 29.838 28.738 -0.457 0.000 1.241 263 Q HN 0.010 nan 8.270 nan 0.000 0.488 264 P HA -0.064 nan 4.420 nan 0.000 0.253 264 P C 0.830 178.111 177.300 -0.032 0.000 1.281 264 P CA 0.573 63.607 63.100 -0.111 0.000 0.792 264 P CB 0.335 31.974 31.700 -0.102 0.000 1.193 265 S N -1.555 114.169 115.700 0.040 0.000 2.406 265 S HA -0.127 4.341 4.470 -0.002 0.000 0.228 265 S C 1.586 176.293 174.600 0.178 0.000 1.020 265 S CA 0.779 59.041 58.200 0.104 0.000 0.965 265 S CB -1.356 61.928 63.200 0.140 0.000 0.798 265 S HN -0.013 nan 8.310 nan 0.000 0.488 266 F N 2.263 122.142 119.950 -0.118 0.000 2.154 266 F HA 0.051 4.577 4.527 -0.002 0.000 0.301 266 F C 1.983 177.614 175.800 -0.282 0.000 1.087 266 F CA 0.219 58.121 58.000 -0.164 0.000 1.274 266 F CB -0.845 37.995 39.000 -0.267 0.000 1.009 266 F HN 0.193 nan 8.300 nan 0.000 0.485 267 L N -1.123 120.027 121.223 -0.123 0.000 2.599 267 L HA 0.172 4.511 4.340 -0.002 0.000 0.230 267 L C 1.773 178.616 176.870 -0.044 0.000 1.141 267 L CA 0.829 55.564 54.840 -0.174 0.000 0.877 267 L CB -0.960 40.983 42.059 -0.193 0.000 1.009 267 L HN 0.412 nan 8.230 nan 0.000 0.447 268 G N 0.209 109.006 108.800 -0.004 0.000 2.141 268 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.242 268 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.242 268 G C 0.168 175.067 174.900 -0.001 0.000 0.982 268 G CA -0.134 44.971 45.100 0.009 0.000 0.662 268 G HN 0.263 nan 8.290 nan 0.000 0.527 269 M N -0.176 119.415 119.600 -0.015 0.000 2.264 269 M HA 0.500 4.979 4.480 -0.002 0.000 0.352 269 M C 1.075 177.365 176.300 -0.017 0.000 1.173 269 M CA -0.633 54.652 55.300 -0.024 0.000 1.075 269 M CB 1.391 33.963 32.600 -0.046 0.000 1.621 269 M HN 0.004 nan 8.290 nan 0.000 0.457 270 E N 0.690 120.879 120.200 -0.018 0.000 2.418 270 E HA 0.010 4.358 4.350 -0.002 0.000 0.197 270 E C -0.128 176.458 176.600 -0.024 0.000 1.026 270 E CA 0.367 56.760 56.400 -0.013 0.000 0.862 270 E CB 0.147 29.840 29.700 -0.011 0.000 0.799 270 E HN 0.550 nan 8.360 nan 0.000 0.518 271 S N 0.328 116.004 115.700 -0.040 0.000 2.568 271 S HA 0.011 4.479 4.470 -0.002 0.000 0.282 271 S C 0.414 174.980 174.600 -0.057 0.000 1.338 271 S CA -0.630 57.538 58.200 -0.054 0.000 1.045 271 S CB 0.541 63.698 63.200 -0.072 0.000 0.873 271 S HN 0.239 nan 8.310 nan 0.000 0.516 272 C N 2.557 121.817 119.300 -0.066 0.000 2.741 272 C HA 0.433 4.892 4.460 -0.002 0.000 0.403 272 C C 1.629 176.551 174.990 -0.113 0.000 1.282 272 C CA -0.369 58.594 59.018 -0.090 0.000 2.053 272 C CB -0.850 26.829 27.740 -0.101 0.000 2.731 272 C HN 0.970 nan 8.230 nan 0.000 0.680 273 G N 0.777 109.498 108.800 -0.132 0.000 2.547 273 G HA2 0.436 4.394 3.960 -0.002 0.000 0.291 273 G HA3 0.436 4.394 3.960 -0.002 0.000 0.291 273 G C 0.752 175.556 174.900 -0.160 0.000 1.211 273 G CA -0.524 44.509 45.100 -0.111 0.000 0.950 273 G HN 0.669 nan 8.290 nan 0.000 0.504 274 I N 0.631 121.082 120.570 -0.198 0.000 2.479 274 I HA -0.222 3.947 4.170 -0.002 0.000 0.258 274 I C 2.561 178.676 176.117 -0.004 0.000 1.165 274 I CA 1.546 62.743 61.300 -0.171 0.000 1.422 274 I CB -0.160 37.617 38.000 -0.371 0.000 1.087 274 I HN 0.677 nan 8.210 nan 0.000 0.441 275 H N -1.056 118.033 119.070 0.031 0.000 2.482 275 H HA 0.126 4.681 4.556 -0.002 0.000 0.286 275 H C 1.530 176.933 175.328 0.125 0.000 1.017 275 H CA 0.846 56.991 56.048 0.163 0.000 1.322 275 H CB -0.404 29.541 29.762 0.305 0.000 1.426 275 H HN 0.421 nan 8.280 nan 0.000 0.546 276 E N 0.705 120.701 120.200 -0.340 0.000 2.122 276 E HA -0.018 4.330 4.350 -0.002 0.000 0.190 276 E C 1.792 178.399 176.600 0.010 0.000 0.977 276 E CA 0.913 57.197 56.400 -0.193 0.000 0.820 276 E CB 0.165 29.672 29.700 -0.321 0.000 0.770 276 E HN 0.426 nan 8.360 nan 0.000 0.462 277 T N 1.036 115.567 114.554 -0.038 0.000 2.737 277 T HA -0.106 4.242 4.350 -0.002 0.000 0.265 277 T C 2.041 176.750 174.700 0.016 0.000 1.038 277 T CA 1.678 63.769 62.100 -0.015 0.000 1.144 277 T CB -0.419 68.416 68.868 -0.055 0.000 0.866 277 T HN 0.130 nan 8.240 nan 0.000 0.434 278 T N 2.046 116.619 114.554 0.033 0.000 2.624 278 T HA -0.173 4.175 4.350 -0.002 0.000 0.268 278 T C 1.547 176.259 174.700 0.021 0.000 1.041 278 T CA 1.610 63.725 62.100 0.025 0.000 1.159 278 T CB -0.688 68.217 68.868 0.062 0.000 0.863 278 T HN 0.402 nan 8.240 nan 0.000 0.434 279 F N 2.079 122.003 119.950 -0.044 0.000 2.269 279 F HA -0.070 4.456 4.527 -0.002 0.000 0.301 279 F C 1.832 177.610 175.800 -0.037 0.000 1.082 279 F CA 1.161 59.144 58.000 -0.030 0.000 1.360 279 F CB -0.446 38.578 39.000 0.039 0.000 1.041 279 F HN 0.206 nan 8.300 nan 0.000 0.512 280 N N -1.238 117.476 118.700 0.023 0.000 2.424 280 N HA -0.055 4.683 4.740 -0.002 0.000 0.178 280 N C 1.665 177.101 175.510 -0.123 0.000 1.060 280 N CA 0.590 53.603 53.050 -0.062 0.000 0.901 280 N CB 0.126 38.630 38.487 0.029 0.000 0.979 280 N HN 0.135 nan 8.380 nan 0.000 0.451 281 S N 1.083 116.711 115.700 -0.120 0.000 2.348 281 S HA 0.067 4.535 4.470 -0.002 0.000 0.219 281 S C 1.920 176.408 174.600 -0.187 0.000 1.033 281 S CA 0.399 58.520 58.200 -0.132 0.000 0.974 281 S CB -0.033 63.107 63.200 -0.099 0.000 0.868 281 S HN 0.206 nan 8.310 nan 0.000 0.459 282 I N 1.878 122.302 120.570 -0.244 0.000 2.181 282 I HA -0.267 3.901 4.170 -0.002 0.000 0.247 282 I C 2.107 178.058 176.117 -0.278 0.000 1.081 282 I CA 1.172 62.286 61.300 -0.311 0.000 1.340 282 I CB -0.262 37.427 38.000 -0.519 0.000 1.036 282 I HN 0.310 nan 8.210 nan 0.000 0.417 283 M N -0.346 119.052 119.600 -0.336 0.000 2.557 283 M HA -0.123 4.356 4.480 -0.002 0.000 0.259 283 M C 1.826 178.046 176.300 -0.133 0.000 1.086 283 M CA 1.395 56.537 55.300 -0.262 0.000 1.096 283 M CB -0.745 31.635 32.600 -0.367 0.000 1.424 283 M HN 0.194 nan 8.290 nan 0.000 0.488 284 K N -0.919 119.414 120.400 -0.112 0.000 2.393 284 K HA 0.093 4.412 4.320 -0.002 0.000 0.193 284 K C 0.533 177.144 176.600 0.019 0.000 1.026 284 K CA -0.124 56.141 56.287 -0.038 0.000 1.064 284 K CB 0.487 32.952 32.500 -0.059 0.000 0.833 284 K HN 0.267 nan 8.250 nan 0.000 0.521 285 C N 1.271 120.551 119.300 -0.034 0.000 2.396 285 C HA 0.159 4.618 4.460 -0.002 0.000 0.359 285 C C 0.617 175.612 174.990 0.009 0.000 1.307 285 C CA -1.319 57.711 59.018 0.018 0.000 2.392 285 C CB 0.547 28.252 27.740 -0.059 0.000 2.245 285 C HN 0.395 nan 8.230 nan 0.000 0.615 286 D N 0.742 121.141 120.400 -0.002 0.000 2.531 286 D HA -0.034 4.605 4.640 -0.002 0.000 0.239 286 D C 1.169 177.431 176.300 -0.063 0.000 1.144 286 D CA 0.404 54.373 54.000 -0.051 0.000 0.869 286 D CB 0.932 41.662 40.800 -0.117 0.000 1.160 286 D HN 0.352 nan 8.370 nan 0.000 0.484 287 V N 4.107 123.993 119.914 -0.046 0.000 2.439 287 V HA -0.256 3.863 4.120 -0.002 0.000 0.253 287 V C 1.589 177.659 176.094 -0.041 0.000 1.074 287 V CA 1.889 64.168 62.300 -0.034 0.000 1.076 287 V CB -0.235 31.573 31.823 -0.026 0.000 0.664 287 V HN 0.623 nan 8.190 nan 0.000 0.461 288 D N -0.440 119.919 120.400 -0.068 0.000 2.328 288 D HA 0.116 4.755 4.640 -0.002 0.000 0.221 288 D C 1.562 177.801 176.300 -0.103 0.000 1.072 288 D CA 0.627 54.583 54.000 -0.072 0.000 0.850 288 D CB 0.350 41.104 40.800 -0.077 0.000 0.922 288 D HN 0.632 nan 8.370 nan 0.000 0.516 289 I N -3.135 117.360 120.570 -0.125 0.000 4.288 289 I HA 0.188 4.356 4.170 -0.002 0.000 0.331 289 I C 1.919 178.008 176.117 -0.046 0.000 1.322 289 I CA -0.404 60.821 61.300 -0.126 0.000 1.149 289 I CB 0.183 38.034 38.000 -0.248 0.000 1.112 289 I HN -0.288 nan 8.210 nan 0.000 0.403 290 R N 2.979 123.466 120.500 -0.020 0.000 2.119 290 R HA -0.161 4.178 4.340 -0.002 0.000 0.246 290 R C 2.171 178.569 176.300 0.163 0.000 1.146 290 R CA 2.132 58.255 56.100 0.037 0.000 0.962 290 R CB -0.441 29.909 30.300 0.083 0.000 0.863 290 R HN 0.485 nan 8.270 nan 0.000 0.442 291 K N 0.617 121.096 120.400 0.132 0.000 2.280 291 K HA -0.134 4.185 4.320 -0.002 0.000 0.202 291 K C 0.930 177.608 176.600 0.130 0.000 1.047 291 K CA 1.504 57.880 56.287 0.150 0.000 0.942 291 K CB -0.085 32.456 32.500 0.067 0.000 0.739 291 K HN 0.185 nan 8.250 nan 0.000 0.457 292 D N 1.353 121.799 120.400 0.076 0.000 2.137 292 D HA 0.024 4.663 4.640 -0.002 0.000 0.202 292 D C 2.236 178.569 176.300 0.054 0.000 0.970 292 D CA 0.679 54.714 54.000 0.059 0.000 0.837 292 D CB 0.038 40.863 40.800 0.041 0.000 0.981 292 D HN 0.163 nan 8.370 nan 0.000 0.475 293 L N -0.043 121.191 121.223 0.019 0.000 2.093 293 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 293 L C 2.410 179.244 176.870 -0.061 0.000 1.085 293 L CA 0.978 55.786 54.840 -0.053 0.000 0.755 293 L CB -0.581 41.393 42.059 -0.142 0.000 0.904 293 L HN 0.051 nan 8.230 nan 0.000 0.435 294 Y N 0.123 120.433 120.300 0.017 0.000 2.293 294 Y HA -0.146 4.403 4.550 -0.002 0.000 0.291 294 Y C 2.585 178.504 175.900 0.032 0.000 1.137 294 Y CA 1.019 59.139 58.100 0.033 0.000 1.202 294 Y CB -0.426 38.056 38.460 0.037 0.000 0.990 294 Y HN 0.122 nan 8.280 nan 0.000 0.537 295 A N -0.587 122.341 122.820 0.181 0.000 2.167 295 A HA 0.002 4.321 4.320 -0.002 0.000 0.214 295 A C 0.681 178.310 177.584 0.075 0.000 1.151 295 A CA 0.656 52.759 52.037 0.110 0.000 0.735 295 A CB -0.194 18.855 19.000 0.081 0.000 0.802 295 A HN 0.350 nan 8.150 nan 0.000 0.467 296 N N 0.637 119.375 118.700 0.063 0.000 2.733 296 N HA 0.120 4.858 4.740 -0.002 0.000 0.271 296 N C -1.324 174.201 175.510 0.026 0.000 1.720 296 N CA 0.020 53.092 53.050 0.038 0.000 0.803 296 N CB 1.159 39.662 38.487 0.027 0.000 1.208 296 N HN 0.003 nan 8.380 nan 0.000 0.498 297 T N 0.887 115.464 114.554 0.039 0.000 2.733 297 T HA 0.356 4.704 4.350 -0.002 0.000 0.294 297 T C 0.398 175.118 174.700 0.035 0.000 0.956 297 T CA -0.239 61.880 62.100 0.031 0.000 0.987 297 T CB 1.487 70.387 68.868 0.052 0.000 0.920 297 T HN -0.093 nan 8.240 nan 0.000 0.470 298 V N 5.420 125.349 119.914 0.026 0.000 2.513 298 V HA 0.523 4.642 4.120 -0.002 0.000 0.299 298 V C -0.115 175.996 176.094 0.028 0.000 1.035 298 V CA -1.008 61.307 62.300 0.025 0.000 0.889 298 V CB 1.702 33.535 31.823 0.017 0.000 0.988 298 V HN 0.718 nan 8.190 nan 0.000 0.440 299 L N 4.077 125.317 121.223 0.029 0.000 2.325 299 L HA 0.830 5.168 4.340 -0.002 0.000 0.278 299 L C 0.162 177.043 176.870 0.017 0.000 1.023 299 L CA -0.147 54.709 54.840 0.028 0.000 0.811 299 L CB 1.881 43.961 42.059 0.036 0.000 1.249 299 L HN 0.856 nan 8.230 nan 0.000 0.431 300 S N 0.743 116.453 115.700 0.015 0.000 2.618 300 S HA 0.978 5.447 4.470 -0.002 0.000 0.277 300 S C -0.388 174.213 174.600 0.001 0.000 1.138 300 S CA -0.214 57.992 58.200 0.009 0.000 0.844 300 S CB 2.292 65.504 63.200 0.020 0.000 1.127 300 S HN 1.277 nan 8.310 nan 0.000 0.474 301 G N -0.248 108.547 108.800 -0.009 0.000 2.617 301 G HA2 0.374 4.333 3.960 -0.002 0.000 0.686 301 G HA3 0.374 4.333 3.960 -0.002 0.000 0.686 301 G C 0.610 175.475 174.900 -0.058 0.000 1.214 301 G CA -0.086 45.003 45.100 -0.018 0.000 0.796 301 G HN 1.681 nan 8.290 nan 0.000 0.654 302 G N -0.635 108.122 108.800 -0.071 0.000 2.440 302 G HA2 0.004 3.962 3.960 -0.002 0.000 0.218 302 G HA3 0.004 3.962 3.960 -0.002 0.000 0.218 302 G C 1.708 176.488 174.900 -0.199 0.000 1.154 302 G CA 2.224 47.251 45.100 -0.121 0.000 0.767 302 G HN 1.389 nan 8.290 nan 0.000 0.552 303 T N 0.839 115.290 114.554 -0.171 0.000 3.163 303 T HA 0.011 4.359 4.350 -0.002 0.000 0.260 303 T C 2.246 176.796 174.700 -0.249 0.000 1.156 303 T CA 1.484 63.437 62.100 -0.245 0.000 1.072 303 T CB -0.261 68.567 68.868 -0.067 0.000 0.937 303 T HN 0.557 nan 8.240 nan 0.000 0.528 304 T N -1.393 113.060 114.554 -0.168 0.000 3.105 304 T HA 0.251 4.599 4.350 -0.002 0.000 0.253 304 T C 1.522 176.161 174.700 -0.102 0.000 1.047 304 T CA -0.274 61.782 62.100 -0.074 0.000 0.944 304 T CB -0.134 68.722 68.868 -0.020 0.000 1.016 304 T HN 0.097 nan 8.240 nan 0.000 0.544 305 M N 0.727 120.182 119.600 -0.242 0.000 2.618 305 M HA 0.264 4.742 4.480 -0.002 0.000 0.240 305 M C -0.504 175.726 176.300 -0.117 0.000 1.123 305 M CA -0.034 55.156 55.300 -0.184 0.000 1.060 305 M CB -0.876 31.596 32.600 -0.212 0.000 1.535 305 M HN 0.272 nan 8.290 nan 0.000 0.507 306 Y N 1.699 122.002 120.300 0.006 0.000 2.632 306 Y HA 0.124 4.673 4.550 -0.002 0.000 0.329 306 Y C -1.727 174.145 175.900 -0.046 0.000 1.174 306 Y CA -2.369 55.733 58.100 0.004 0.000 1.469 306 Y CB -0.861 37.632 38.460 0.055 0.000 1.242 306 Y HN 0.074 nan 8.280 nan 0.000 0.540 307 P HA 0.050 nan 4.420 nan 0.000 0.264 307 P C 0.771 178.017 177.300 -0.089 0.000 1.183 307 P CA 1.793 64.801 63.100 -0.153 0.000 0.763 307 P CB 0.540 31.950 31.700 -0.484 0.000 0.807 308 G N 2.759 111.526 108.800 -0.056 0.000 2.205 308 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.261 308 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.261 308 G C 0.924 175.845 174.900 0.036 0.000 0.980 308 G CA 0.245 45.338 45.100 -0.012 0.000 0.632 308 G HN 0.556 nan 8.290 nan 0.000 0.533 309 I N 0.754 121.384 120.570 0.099 0.000 2.439 309 I HA 0.157 4.325 4.170 -0.002 0.000 0.251 309 I C 2.911 179.102 176.117 0.123 0.000 1.139 309 I CA 1.833 63.233 61.300 0.166 0.000 1.438 309 I CB -0.197 37.947 38.000 0.240 0.000 1.085 309 I HN 0.356 nan 8.210 nan 0.000 0.427 310 A N 0.489 123.354 122.820 0.075 0.000 1.858 310 A HA -0.259 4.059 4.320 -0.002 0.000 0.216 310 A C 2.001 179.610 177.584 0.041 0.000 1.190 310 A CA 2.107 54.179 52.037 0.058 0.000 0.617 310 A CB -0.847 18.174 19.000 0.036 0.000 0.827 310 A HN 0.457 nan 8.150 nan 0.000 0.443 311 D N -0.914 119.495 120.400 0.015 0.000 2.123 311 D HA -0.190 4.449 4.640 -0.002 0.000 0.196 311 D C 2.148 178.425 176.300 -0.037 0.000 0.992 311 D CA 1.806 55.800 54.000 -0.009 0.000 0.833 311 D CB -0.162 40.624 40.800 -0.024 0.000 0.954 311 D HN 0.359 nan 8.370 nan 0.000 0.455 312 R N 0.345 120.805 120.500 -0.067 0.000 2.115 312 R HA -0.015 4.323 4.340 -0.002 0.000 0.226 312 R C 2.186 178.396 176.300 -0.150 0.000 1.100 312 R CA 0.690 56.677 56.100 -0.188 0.000 0.980 312 R CB -0.345 29.762 30.300 -0.323 0.000 0.875 312 R HN 0.021 nan 8.270 nan 0.000 0.445 313 M N 0.397 120.018 119.600 0.034 0.000 2.067 313 M HA -0.144 4.335 4.480 -0.002 0.000 0.260 313 M C 2.098 178.453 176.300 0.093 0.000 1.069 313 M CA 1.906 57.298 55.300 0.154 0.000 1.117 313 M CB -0.916 31.803 32.600 0.200 0.000 1.334 313 M HN 0.233 nan 8.290 nan 0.000 0.407 314 Q N 1.125 120.962 119.800 0.062 0.000 1.998 314 Q HA -0.231 4.107 4.340 -0.002 0.000 0.209 314 Q C 1.969 177.986 176.000 0.029 0.000 1.002 314 Q CA 2.340 58.175 55.803 0.054 0.000 0.858 314 Q CB -0.682 28.078 28.738 0.036 0.000 0.932 314 Q HN 0.205 nan 8.270 nan 0.000 0.416 315 K N -0.170 120.221 120.400 -0.015 0.000 2.107 315 K HA -0.239 4.079 4.320 -0.002 0.000 0.211 315 K C 1.650 178.226 176.600 -0.039 0.000 1.049 315 K CA 2.084 58.347 56.287 -0.041 0.000 0.927 315 K CB -0.142 32.309 32.500 -0.083 0.000 0.714 315 K HN 0.422 nan 8.250 nan 0.000 0.452 316 E N -0.097 120.078 120.200 -0.042 0.000 2.170 316 E HA -0.009 4.339 4.350 -0.002 0.000 0.191 316 E C 2.257 178.912 176.600 0.092 0.000 0.981 316 E CA 0.515 56.906 56.400 -0.015 0.000 0.830 316 E CB -0.024 29.617 29.700 -0.098 0.000 0.775 316 E HN 0.397 nan 8.360 nan 0.000 0.470 317 I N 1.113 121.763 120.570 0.133 0.000 2.406 317 I HA -0.162 4.006 4.170 -0.002 0.000 0.249 317 I C 2.084 178.291 176.117 0.151 0.000 1.122 317 I CA 0.898 62.316 61.300 0.196 0.000 1.431 317 I CB -0.151 37.997 38.000 0.247 0.000 1.087 317 I HN 0.006 nan 8.210 nan 0.000 0.424 318 T N 0.901 115.510 114.554 0.090 0.000 2.803 318 T HA -0.182 4.166 4.350 -0.002 0.000 0.269 318 T C 1.962 176.671 174.700 0.015 0.000 1.052 318 T CA 1.416 63.541 62.100 0.043 0.000 1.136 318 T CB -0.225 68.656 68.868 0.022 0.000 0.864 318 T HN 0.474 nan 8.240 nan 0.000 0.467 319 A N 0.985 123.808 122.820 0.005 0.000 1.898 319 A HA 0.162 4.480 4.320 -0.002 0.000 0.214 319 A C 2.180 179.734 177.584 -0.050 0.000 1.183 319 A CA 0.866 52.891 52.037 -0.021 0.000 0.622 319 A CB -0.573 18.411 19.000 -0.027 0.000 0.824 319 A HN 0.456 nan 8.150 nan 0.000 0.444 320 L N -0.247 120.920 121.223 -0.093 0.000 2.217 320 L HA 0.099 4.438 4.340 -0.002 0.000 0.211 320 L C 1.595 178.434 176.870 -0.052 0.000 1.107 320 L CA 0.430 55.103 54.840 -0.278 0.000 0.783 320 L CB -0.520 41.107 42.059 -0.720 0.000 0.919 320 L HN 0.331 nan 8.230 nan 0.000 0.442 321 A N 0.067 122.952 122.820 0.108 0.000 2.407 321 A HA 0.398 4.717 4.320 -0.002 0.000 0.248 321 A C -2.055 175.538 177.584 0.015 0.000 1.082 321 A CA -1.156 50.963 52.037 0.137 0.000 0.785 321 A CB -0.518 18.443 19.000 -0.064 0.000 1.020 321 A HN -0.031 nan 8.150 nan 0.000 0.489 322 P HA -0.013 nan 4.420 nan 0.000 0.266 322 P C 0.572 177.835 177.300 -0.062 0.000 1.180 322 P CA 0.402 63.484 63.100 -0.030 0.000 0.765 322 P CB 0.382 32.055 31.700 -0.045 0.000 0.806 323 S N 0.351 116.030 115.700 -0.035 0.000 2.641 323 S HA -0.068 4.401 4.470 -0.002 0.000 0.239 323 S C 1.103 175.679 174.600 -0.041 0.000 0.972 323 S CA 1.372 59.552 58.200 -0.033 0.000 0.954 323 S CB -0.823 62.366 63.200 -0.018 0.000 0.767 323 S HN 0.657 nan 8.310 nan 0.000 0.539 324 T N -1.570 112.949 114.554 -0.059 0.000 2.954 324 T HA 0.313 4.662 4.350 -0.002 0.000 0.252 324 T C 0.519 175.172 174.700 -0.079 0.000 0.983 324 T CA -0.394 61.673 62.100 -0.055 0.000 0.941 324 T CB 0.043 68.884 68.868 -0.044 0.000 1.141 324 T HN 0.128 nan 8.240 nan 0.000 0.500 325 M N 2.572 122.087 119.600 -0.142 0.000 2.251 325 M HA 0.228 4.706 4.480 -0.002 0.000 0.343 325 M C 0.273 176.513 176.300 -0.101 0.000 1.245 325 M CA 0.147 55.333 55.300 -0.190 0.000 1.061 325 M CB 0.009 32.333 32.600 -0.461 0.000 1.723 325 M HN 0.163 nan 8.290 nan 0.000 0.449 326 K N 3.777 124.151 120.400 -0.043 0.000 2.349 326 K HA 0.412 4.730 4.320 -0.002 0.000 0.288 326 K C -1.073 175.544 176.600 0.029 0.000 1.058 326 K CA -0.107 56.178 56.287 -0.002 0.000 0.953 326 K CB 0.429 32.937 32.500 0.014 0.000 0.997 326 K HN 0.613 nan 8.250 nan 0.000 0.477 327 I N 4.778 125.375 120.570 0.046 0.000 2.389 327 I HA 0.230 4.399 4.170 -0.002 0.000 0.288 327 I C -0.489 175.681 176.117 0.089 0.000 0.999 327 I CA -0.720 60.646 61.300 0.109 0.000 1.129 327 I CB 1.711 39.785 38.000 0.123 0.000 1.288 327 I HN 0.531 nan 8.210 nan 0.000 0.444 328 K N 6.741 127.199 120.400 0.097 0.000 2.559 328 K HA 0.509 4.828 4.320 -0.002 0.000 0.249 328 K C -1.254 175.389 176.600 0.071 0.000 0.958 328 K CA -0.627 55.701 56.287 0.068 0.000 0.901 328 K CB 1.176 33.710 32.500 0.057 0.000 1.124 328 K HN 0.398 nan 8.250 nan 0.000 0.437 329 I N 4.744 125.354 120.570 0.065 0.000 2.472 329 I HA 0.296 4.465 4.170 -0.002 0.000 0.290 329 I C -0.494 175.651 176.117 0.047 0.000 1.016 329 I CA -0.414 60.925 61.300 0.064 0.000 1.348 329 I CB 1.233 39.275 38.000 0.070 0.000 1.417 329 I HN 0.530 nan 8.210 nan 0.000 0.521 330 I N 5.564 126.158 120.570 0.040 0.000 2.465 330 I HA 0.661 4.830 4.170 -0.002 0.000 0.291 330 I C -0.408 175.725 176.117 0.026 0.000 1.014 330 I CA -0.120 61.198 61.300 0.029 0.000 1.093 330 I CB 2.015 40.030 38.000 0.024 0.000 1.267 330 I HN 0.597 nan 8.210 nan 0.000 0.431 331 A N 7.314 130.146 122.820 0.020 0.000 3.156 331 A HA 0.604 4.923 4.320 -0.002 0.000 0.311 331 A C -2.681 174.906 177.584 0.006 0.000 1.129 331 A CA -1.056 50.990 52.037 0.015 0.000 0.809 331 A CB -0.078 18.933 19.000 0.019 0.000 1.257 331 A HN 0.403 nan 8.150 nan 0.000 0.491 332 P HA 0.166 nan 4.420 nan 0.000 0.268 332 P C -2.085 175.209 177.300 -0.010 0.000 1.204 332 P CA -0.778 62.323 63.100 0.001 0.000 0.768 332 P CB 0.910 32.614 31.700 0.006 0.000 0.842 333 P HA -0.068 nan 4.420 nan 0.000 0.231 333 P C 0.380 177.653 177.300 -0.045 0.000 1.158 333 P CA 1.117 64.201 63.100 -0.028 0.000 0.763 333 P CB 0.316 32.003 31.700 -0.022 0.000 0.805 334 E N -0.363 119.813 120.200 -0.039 0.000 2.496 334 E HA 0.065 4.413 4.350 -0.002 0.000 0.200 334 E C 1.332 177.893 176.600 -0.065 0.000 1.016 334 E CA -0.156 56.205 56.400 -0.065 0.000 0.962 334 E CB -0.487 29.195 29.700 -0.030 0.000 1.071 334 E HN 0.249 nan 8.360 nan 0.000 0.457 335 R N 0.791 121.260 120.500 -0.052 0.000 2.389 335 R HA 0.019 4.358 4.340 -0.002 0.000 0.210 335 R C 1.247 177.518 176.300 -0.047 0.000 1.157 335 R CA 0.474 56.554 56.100 -0.034 0.000 1.169 335 R CB 0.077 30.362 30.300 -0.025 0.000 1.004 335 R HN -0.126 nan 8.270 nan 0.000 0.482 336 K N 0.106 120.393 120.400 -0.187 0.000 2.242 336 K HA -0.044 4.275 4.320 -0.002 0.000 0.200 336 K C 0.178 176.547 176.600 -0.384 0.000 1.050 336 K CA 0.790 56.863 56.287 -0.356 0.000 0.981 336 K CB 0.219 32.388 32.500 -0.551 0.000 0.795 336 K HN 0.275 nan 8.250 nan 0.000 0.477 337 Y N 0.897 121.214 120.300 0.030 0.000 2.485 337 Y HA 0.235 4.783 4.550 -0.002 0.000 0.260 337 Y C 1.949 177.921 175.900 0.119 0.000 1.173 337 Y CA -0.534 57.611 58.100 0.074 0.000 1.252 337 Y CB 0.161 38.658 38.460 0.063 0.000 1.123 337 Y HN -0.068 nan 8.280 nan 0.000 0.524 338 S N -0.075 115.737 115.700 0.187 0.000 2.369 338 S HA -0.211 4.258 4.470 -0.002 0.000 0.225 338 S C 2.266 176.941 174.600 0.125 0.000 1.043 338 S CA 1.987 60.266 58.200 0.131 0.000 1.074 338 S CB -0.655 62.588 63.200 0.071 0.000 0.962 338 S HN 0.274 nan 8.310 nan 0.000 0.433 339 V N -0.229 119.758 119.914 0.122 0.000 2.332 339 V HA -0.211 3.907 4.120 -0.002 0.000 0.248 339 V C 1.832 177.969 176.094 0.072 0.000 1.055 339 V CA 1.937 64.287 62.300 0.083 0.000 1.038 339 V CB -0.687 31.188 31.823 0.087 0.000 0.651 339 V HN 0.675 nan 8.190 nan 0.000 0.450 340 W N 0.394 121.714 121.300 0.033 0.000 2.409 340 W HA -0.068 4.591 4.660 -0.002 0.000 0.299 340 W C 2.051 178.559 176.519 -0.019 0.000 1.203 340 W CA 1.336 58.675 57.345 -0.010 0.000 1.298 340 W CB -0.065 29.365 29.460 -0.050 0.000 1.127 340 W HN 0.216 nan 8.180 nan 0.000 0.528 341 I N 0.367 121.017 120.570 0.133 0.000 3.059 341 I HA 0.023 4.191 4.170 -0.002 0.000 0.270 341 I C 2.543 178.576 176.117 -0.139 0.000 1.238 341 I CA 1.163 62.458 61.300 -0.009 0.000 1.478 341 I CB -0.958 37.154 38.000 0.187 0.000 1.097 341 I HN 0.105 nan 8.210 nan 0.000 0.455 342 G N 0.645 109.380 108.800 -0.108 0.000 2.403 342 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.216 342 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.216 342 G C 1.727 176.458 174.900 -0.282 0.000 1.154 342 G CA 0.744 45.774 45.100 -0.117 0.000 0.784 342 G HN 0.464 nan 8.290 nan 0.000 0.538 343 G N 0.452 109.029 108.800 -0.372 0.000 2.404 343 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.214 343 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.214 343 G C 2.033 176.592 174.900 -0.568 0.000 1.189 343 G CA 1.438 46.254 45.100 -0.474 0.000 0.789 343 G HN 0.458 nan 8.290 nan 0.000 0.533 344 S N 0.198 115.446 115.700 -0.754 0.000 2.392 344 S HA -0.152 4.316 4.470 -0.002 0.000 0.232 344 S C 2.357 176.749 174.600 -0.347 0.000 1.041 344 S CA 1.430 59.269 58.200 -0.602 0.000 1.026 344 S CB -0.297 62.437 63.200 -0.778 0.000 0.845 344 S HN 0.374 nan 8.310 nan 0.000 0.465 345 I N 0.776 121.155 120.570 -0.318 0.000 2.193 345 I HA -0.109 4.060 4.170 -0.002 0.000 0.240 345 I C 2.478 178.376 176.117 -0.364 0.000 1.084 345 I CA 0.975 62.126 61.300 -0.249 0.000 1.365 345 I CB -0.371 37.525 38.000 -0.174 0.000 1.064 345 I HN 0.346 nan 8.210 nan 0.000 0.410 346 L N 1.186 122.076 121.223 -0.556 0.000 1.955 346 L HA -0.210 4.129 4.340 -0.002 0.000 0.213 346 L C 2.483 178.877 176.870 -0.793 0.000 1.072 346 L CA 2.360 56.735 54.840 -0.775 0.000 0.755 346 L CB -0.726 40.804 42.059 -0.881 0.000 0.888 346 L HN 0.245 nan 8.230 nan 0.000 0.432 347 A N -0.929 121.413 122.820 -0.798 0.000 2.248 347 A HA -0.071 4.247 4.320 -0.002 0.000 0.210 347 A C 2.007 179.520 177.584 -0.119 0.000 1.174 347 A CA 1.227 52.935 52.037 -0.548 0.000 0.750 347 A CB -0.498 18.357 19.000 -0.242 0.000 0.780 347 A HN 0.714 nan 8.150 nan 0.000 0.478 348 S N -1.014 114.594 115.700 -0.153 0.000 2.502 348 S HA 0.314 4.782 4.470 -0.002 0.000 0.215 348 S C 0.476 175.057 174.600 -0.031 0.000 1.009 348 S CA -0.424 57.749 58.200 -0.045 0.000 0.908 348 S CB -0.389 62.781 63.200 -0.050 0.000 0.801 348 S HN 0.359 nan 8.310 nan 0.000 0.505 349 L N 2.191 123.367 121.223 -0.078 0.000 2.456 349 L HA 0.245 4.584 4.340 -0.002 0.000 0.272 349 L C 1.523 178.401 176.870 0.014 0.000 1.189 349 L CA -0.347 54.468 54.840 -0.042 0.000 0.846 349 L CB 0.481 42.487 42.059 -0.088 0.000 1.111 349 L HN 0.121 nan 8.230 nan 0.000 0.475 350 S N 0.302 116.011 115.700 0.015 0.000 2.447 350 S HA -0.137 4.332 4.470 -0.002 0.000 0.233 350 S C 1.770 176.375 174.600 0.009 0.000 1.006 350 S CA 1.240 59.455 58.200 0.026 0.000 0.957 350 S CB -0.105 63.106 63.200 0.018 0.000 0.773 350 S HN 0.866 nan 8.310 nan 0.000 0.507 351 T N 1.265 115.817 114.554 -0.004 0.000 2.649 351 T HA -0.194 4.154 4.350 -0.002 0.000 0.268 351 T C 1.322 175.975 174.700 -0.078 0.000 1.036 351 T CA 1.602 63.687 62.100 -0.025 0.000 1.157 351 T CB -0.473 68.386 68.868 -0.015 0.000 0.861 351 T HN 0.480 nan 8.240 nan 0.000 0.445 352 F N 1.558 121.354 119.950 -0.255 0.000 2.259 352 F HA 0.023 4.548 4.527 -0.002 0.000 0.298 352 F C 2.463 177.958 175.800 -0.508 0.000 1.088 352 F CA 0.795 58.520 58.000 -0.458 0.000 1.358 352 F CB -0.410 38.272 39.000 -0.530 0.000 1.040 352 F HN -0.001 nan 8.300 nan 0.000 0.505 353 Q N 0.428 120.088 119.800 -0.234 0.000 2.364 353 Q HA -0.134 4.204 4.340 -0.002 0.000 0.209 353 Q C 0.075 175.985 176.000 -0.150 0.000 0.977 353 Q CA 0.961 56.739 55.803 -0.042 0.000 0.885 353 Q CB -0.324 28.514 28.738 0.166 0.000 0.941 353 Q HN 0.330 nan 8.270 nan 0.000 0.464 354 Q N -0.634 119.021 119.800 -0.241 0.000 2.563 354 Q HA 0.318 4.656 4.340 -0.002 0.000 0.232 354 Q C -0.077 175.700 176.000 -0.373 0.000 1.106 354 Q CA 0.026 55.717 55.803 -0.187 0.000 0.913 354 Q CB 0.969 29.643 28.738 -0.106 0.000 1.175 354 Q HN 0.383 nan 8.270 nan 0.000 0.540 355 M N -0.794 118.481 119.600 -0.541 0.000 1.597 355 M HA 0.058 4.537 4.480 -0.002 0.000 0.334 355 M C -1.177 174.761 176.300 -0.603 0.000 0.851 355 M CA 0.017 54.897 55.300 -0.701 0.000 1.118 355 M CB 0.553 32.388 32.600 -1.275 0.000 2.245 355 M HN 0.399 nan 8.290 nan 0.000 0.879 356 W N 2.207 123.249 121.300 -0.429 0.000 2.034 356 W HA 0.419 5.078 4.660 -0.002 0.000 0.357 356 W C -0.082 176.476 176.519 0.065 0.000 1.326 356 W CA -0.129 57.161 57.345 -0.092 0.000 1.318 356 W CB 0.190 29.615 29.460 -0.058 0.000 1.193 356 W HN -0.022 nan 8.180 nan 0.000 0.620 357 I N 2.276 123.136 120.570 0.484 0.000 2.339 357 I HA 0.182 4.350 4.170 -0.002 0.000 0.290 357 I C 0.262 176.591 176.117 0.353 0.000 0.994 357 I CA -0.631 60.873 61.300 0.340 0.000 1.191 357 I CB 0.816 39.028 38.000 0.354 0.000 1.343 357 I HN 0.321 nan 8.210 nan 0.000 0.458 358 S N 5.371 121.179 115.700 0.181 0.000 2.713 358 S HA 0.393 4.861 4.470 -0.002 0.000 0.283 358 S C 0.994 175.535 174.600 -0.098 0.000 1.161 358 S CA -0.793 57.463 58.200 0.095 0.000 0.999 358 S CB 1.990 65.217 63.200 0.045 0.000 1.039 358 S HN 0.497 nan 8.310 nan 0.000 0.548 359 K N 1.120 121.452 120.400 -0.114 0.000 2.020 359 K HA -0.195 4.124 4.320 -0.002 0.000 0.212 359 K C 2.241 178.714 176.600 -0.211 0.000 1.050 359 K CA 2.229 58.350 56.287 -0.276 0.000 0.929 359 K CB -1.037 31.425 32.500 -0.063 0.000 0.714 359 K HN 0.874 nan 8.250 nan 0.000 0.443 360 Q N 0.260 119.997 119.800 -0.106 0.000 2.062 360 Q HA -0.220 4.119 4.340 -0.002 0.000 0.209 360 Q C 2.053 177.996 176.000 -0.096 0.000 0.996 360 Q CA 2.056 57.810 55.803 -0.081 0.000 0.859 360 Q CB -0.405 28.305 28.738 -0.047 0.000 0.920 360 Q HN 0.462 nan 8.270 nan 0.000 0.415 361 E N -0.050 120.100 120.200 -0.083 0.000 2.106 361 E HA -0.191 4.157 4.350 -0.002 0.000 0.192 361 E C 1.806 178.343 176.600 -0.105 0.000 0.984 361 E CA 0.939 57.300 56.400 -0.065 0.000 0.806 361 E CB -0.194 29.503 29.700 -0.006 0.000 0.750 361 E HN 0.361 nan 8.360 nan 0.000 0.458 362 Y N 2.384 122.491 120.300 -0.322 0.000 2.224 362 Y HA -0.234 4.315 4.550 -0.002 0.000 0.289 362 Y C 1.740 177.497 175.900 -0.238 0.000 1.146 362 Y CA 1.542 59.419 58.100 -0.372 0.000 1.182 362 Y CB -0.055 37.852 38.460 -0.922 0.000 0.983 362 Y HN -0.038 nan 8.280 nan 0.000 0.524 363 D N 0.060 120.272 120.400 -0.314 0.000 2.097 363 D HA -0.216 4.422 4.640 -0.002 0.000 0.195 363 D C 2.104 178.263 176.300 -0.236 0.000 0.989 363 D CA 1.588 55.423 54.000 -0.276 0.000 0.827 363 D CB -0.351 40.362 40.800 -0.146 0.000 0.966 363 D HN 0.616 nan 8.370 nan 0.000 0.456 364 E N 0.645 120.742 120.200 -0.172 0.000 2.033 364 E HA -0.175 4.174 4.350 -0.002 0.000 0.199 364 E C 1.754 178.267 176.600 -0.145 0.000 1.011 364 E CA 1.828 58.153 56.400 -0.124 0.000 0.815 364 E CB 0.177 29.825 29.700 -0.086 0.000 0.755 364 E HN 0.105 nan 8.360 nan 0.000 0.451 365 S N -0.745 114.851 115.700 -0.173 0.000 2.452 365 S HA 0.387 4.856 4.470 -0.002 0.000 0.225 365 S C 0.850 175.321 174.600 -0.214 0.000 1.057 365 S CA 0.264 58.375 58.200 -0.149 0.000 0.949 365 S CB 0.952 64.094 63.200 -0.096 0.000 0.836 365 S HN 0.715 nan 8.310 nan 0.000 0.518 366 G N 1.654 110.226 108.800 -0.381 0.000 2.352 366 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.324 366 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.324 366 G C -2.660 172.034 174.900 -0.343 0.000 1.249 366 G CA -0.228 44.584 45.100 -0.480 0.000 1.053 366 G HN 0.056 nan 8.290 nan 0.000 0.492 367 P HA 0.060 nan 4.420 nan 0.000 0.225 367 P C 1.819 179.110 177.300 -0.014 0.000 1.156 367 P CA 1.774 64.993 63.100 0.199 0.000 0.787 367 P CB 0.152 31.974 31.700 0.202 0.000 0.802 368 S N 0.210 115.852 115.700 -0.095 0.000 2.365 368 S HA -0.171 4.298 4.470 -0.002 0.000 0.225 368 S C 1.877 176.306 174.600 -0.286 0.000 1.039 368 S CA 0.781 58.847 58.200 -0.224 0.000 1.033 368 S CB -1.161 62.005 63.200 -0.056 0.000 0.887 368 S HN 0.068 nan 8.310 nan 0.000 0.447 369 I N 1.963 122.470 120.570 -0.105 0.000 2.358 369 I HA -0.236 3.933 4.170 -0.002 0.000 0.257 369 I C 1.675 177.765 176.117 -0.044 0.000 1.123 369 I CA 1.431 62.707 61.300 -0.039 0.000 1.393 369 I CB -0.174 37.837 38.000 0.019 0.000 1.073 369 I HN 0.240 nan 8.210 nan 0.000 0.437 370 V N -0.068 119.778 119.914 -0.114 0.000 2.469 370 V HA -0.300 3.819 4.120 -0.002 0.000 0.251 370 V C 2.332 178.406 176.094 -0.033 0.000 1.064 370 V CA 1.984 64.237 62.300 -0.077 0.000 1.066 370 V CB -1.493 30.279 31.823 -0.086 0.000 0.667 370 V HN 0.488 nan 8.190 nan 0.000 0.461 371 H N 0.505 119.605 119.070 0.050 0.000 2.495 371 H HA 0.106 4.660 4.556 -0.002 0.000 0.287 371 H C 2.413 177.786 175.328 0.074 0.000 1.033 371 H CA 1.030 57.109 56.048 0.052 0.000 1.307 371 H CB -0.115 29.678 29.762 0.052 0.000 1.401 371 H HN 0.421 nan 8.280 nan 0.000 0.555 372 R N 0.725 121.312 120.500 0.146 0.000 2.075 372 R HA 0.086 4.424 4.340 -0.002 0.000 0.220 372 R C 1.820 178.203 176.300 0.138 0.000 1.118 372 R CA 0.431 56.608 56.100 0.129 0.000 0.986 372 R CB 0.093 30.444 30.300 0.086 0.000 0.884 372 R HN 0.261 nan 8.270 nan 0.000 0.439 373 K N 0.067 120.540 120.400 0.122 0.000 2.379 373 K HA 0.138 4.457 4.320 -0.002 0.000 0.194 373 K C 0.511 177.240 176.600 0.216 0.000 1.031 373 K CA 0.252 56.635 56.287 0.159 0.000 1.037 373 K CB 0.482 33.076 32.500 0.156 0.000 0.824 373 K HN 0.054 nan 8.250 nan 0.000 0.516 374 C N 2.118 121.488 119.300 0.116 0.000 2.626 374 C HA 0.470 4.928 4.460 -0.002 0.000 0.356 374 C C -0.612 174.493 174.990 0.193 0.000 1.398 374 C CA -0.690 58.333 59.018 0.008 0.000 1.678 374 C CB -1.904 25.623 27.740 -0.356 0.000 2.430 374 C HN 0.260 nan 8.230 nan 0.000 0.561 375 F N 0.000 120.008 119.950 0.096 0.000 2.286 375 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 375 F CA 0.000 58.058 58.000 0.097 0.000 1.383 375 F CB 0.000 39.045 39.000 0.075 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574