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 3du2_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.316 176.300 0.027 0.000 2.045 11 D CA 0.000 54.009 54.000 0.015 0.000 0.868 11 D CB 0.000 40.808 40.800 0.014 0.000 0.688 12 L N 1.186 122.425 121.223 0.027 0.000 1.971 12 L HA 0.003 4.343 4.340 0.000 0.000 0.215 12 L C 2.782 179.681 176.870 0.048 0.000 1.072 12 L CA 3.186 58.047 54.840 0.035 0.000 0.758 12 L CB -1.553 40.521 42.059 0.025 0.000 0.889 12 L HN 0.744 nan 8.230 nan 0.000 0.433 13 A N -1.700 121.144 122.820 0.040 0.000 1.903 13 A HA -0.297 4.023 4.320 0.000 0.000 0.219 13 A C 2.460 180.091 177.584 0.077 0.000 1.191 13 A CA 2.510 54.576 52.037 0.048 0.000 0.638 13 A CB -1.094 17.928 19.000 0.036 0.000 0.823 13 A HN 0.511 nan 8.150 nan 0.000 0.451 14 S N -0.892 114.851 115.700 0.071 0.000 2.399 14 S HA -0.121 4.349 4.470 0.000 0.000 0.231 14 S C 1.822 176.506 174.600 0.140 0.000 1.022 14 S CA 1.361 59.615 58.200 0.089 0.000 0.983 14 S CB -0.405 62.818 63.200 0.039 0.000 0.803 14 S HN 0.484 nan 8.310 nan 0.000 0.480 15 L N 1.944 123.240 121.223 0.122 0.000 1.988 15 L HA 0.002 4.342 4.340 0.000 0.000 0.207 15 L C 2.424 179.421 176.870 0.212 0.000 1.071 15 L CA 2.019 56.962 54.840 0.172 0.000 0.744 15 L CB -1.197 40.930 42.059 0.113 0.000 0.893 15 L HN 0.232 nan 8.230 nan 0.000 0.433 16 A N -0.433 122.475 122.820 0.146 0.000 1.873 16 A HA -0.284 4.036 4.320 0.000 0.000 0.218 16 A C 2.309 180.009 177.584 0.193 0.000 1.193 16 A CA 2.383 54.499 52.037 0.132 0.000 0.629 16 A CB -1.135 17.910 19.000 0.076 0.000 0.826 16 A HN 0.528 nan 8.150 nan 0.000 0.447 17 I N -1.894 118.804 120.570 0.214 0.000 2.394 17 I HA -0.180 3.990 4.170 0.000 0.000 0.251 17 I C 2.181 178.576 176.117 0.462 0.000 1.136 17 I CA 1.567 63.041 61.300 0.290 0.000 1.425 17 I CB -0.472 37.688 38.000 0.268 0.000 1.079 17 I HN 0.499 nan 8.210 nan 0.000 0.425 18 Y N 0.620 121.082 120.300 0.270 0.000 2.200 18 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 18 Y C 2.517 178.565 175.900 0.247 0.000 1.137 18 Y CA 1.758 60.017 58.100 0.265 0.000 1.163 18 Y CB -0.710 37.844 38.460 0.156 0.000 0.988 18 Y HN 0.171 nan 8.280 nan 0.000 0.518 19 S N 0.447 116.223 115.700 0.127 0.000 2.359 19 S HA -0.221 4.249 4.470 0.000 0.000 0.224 19 S C 1.792 176.415 174.600 0.039 0.000 1.035 19 S CA 1.651 59.853 58.200 0.004 0.000 1.018 19 S CB -0.932 62.317 63.200 0.081 0.000 0.876 19 S HN 0.609 nan 8.310 nan 0.000 0.448 20 F N 0.699 120.660 119.950 0.018 0.000 2.113 20 F HA -0.043 4.484 4.527 0.000 0.000 0.297 20 F C 1.765 177.543 175.800 -0.037 0.000 1.103 20 F CA 1.093 59.078 58.000 -0.024 0.000 1.248 20 F CB -0.448 38.467 39.000 -0.142 0.000 0.999 20 F HN 0.192 nan 8.300 nan 0.000 0.475 21 W N 0.598 121.981 121.300 0.139 0.000 2.424 21 W HA -0.164 4.496 4.660 0.000 0.000 0.264 21 W C 2.125 178.579 176.519 -0.108 0.000 1.229 21 W CA 0.963 58.332 57.345 0.040 0.000 1.208 21 W CB -0.298 29.224 29.460 0.104 0.000 1.127 21 W HN 0.083 nan 8.180 nan 0.000 0.588 22 I N -1.750 118.830 120.570 0.017 0.000 2.429 22 I HA -0.220 3.950 4.170 0.000 0.000 0.247 22 I C 2.264 178.312 176.117 -0.114 0.000 1.099 22 I CA 0.601 61.857 61.300 -0.073 0.000 1.422 22 I CB -0.783 37.115 38.000 -0.170 0.000 1.112 22 I HN -0.125 nan 8.210 nan 0.000 0.430 23 F N 2.002 121.782 119.950 -0.283 0.000 2.063 23 F HA -0.326 4.201 4.527 0.000 0.000 0.298 23 F C 2.242 177.838 175.800 -0.339 0.000 1.109 23 F CA 1.841 59.643 58.000 -0.331 0.000 1.212 23 F CB -0.582 38.139 39.000 -0.466 0.000 0.973 23 F HN -0.037 nan 8.300 nan 0.000 0.480 24 L N 0.753 121.569 121.223 -0.679 0.000 2.079 24 L HA -0.088 4.252 4.340 0.000 0.000 0.210 24 L C 2.428 179.112 176.870 -0.311 0.000 1.081 24 L CA 2.070 56.549 54.840 -0.603 0.000 0.752 24 L CB -1.585 40.175 42.059 -0.500 0.000 0.896 24 L HN 0.263 nan 8.230 nan 0.000 0.433 25 A N -0.996 121.726 122.820 -0.163 0.000 1.930 25 A HA 0.006 4.326 4.320 0.000 0.000 0.217 25 A C 2.305 179.871 177.584 -0.031 0.000 1.175 25 A CA 1.336 53.356 52.037 -0.029 0.000 0.627 25 A CB -1.306 17.706 19.000 0.020 0.000 0.815 25 A HN 0.492 nan 8.150 nan 0.000 0.443 26 G N -0.402 108.321 108.800 -0.130 0.000 2.464 26 G HA2 0.015 3.975 3.960 0.000 0.000 0.217 26 G HA3 0.015 3.975 3.960 0.000 0.000 0.217 26 G C 1.461 176.348 174.900 -0.022 0.000 1.138 26 G CA 0.968 46.033 45.100 -0.058 0.000 0.793 26 G HN 0.501 nan 8.290 nan 0.000 0.539 27 L N 0.779 121.833 121.223 -0.281 0.000 1.994 27 L HA 0.057 4.398 4.340 0.000 0.000 0.208 27 L C 2.592 179.456 176.870 -0.010 0.000 1.071 27 L CA 1.549 56.236 54.840 -0.255 0.000 0.745 27 L CB -0.414 41.275 42.059 -0.617 0.000 0.892 27 L HN 0.211 nan 8.230 nan 0.000 0.431 28 I N -1.236 119.320 120.570 -0.023 0.000 2.335 28 I HA -0.338 3.832 4.170 0.000 0.000 0.251 28 I C 2.394 178.543 176.117 0.052 0.000 1.129 28 I CA 1.755 63.069 61.300 0.024 0.000 1.402 28 I CB -0.469 37.568 38.000 0.061 0.000 1.069 28 I HN 0.436 nan 8.210 nan 0.000 0.424 29 Y N 0.599 120.934 120.300 0.058 0.000 2.200 29 Y HA -0.342 4.208 4.550 0.000 0.000 0.290 29 Y C 2.567 178.503 175.900 0.060 0.000 1.137 29 Y CA 1.643 59.844 58.100 0.167 0.000 1.163 29 Y CB -0.567 38.008 38.460 0.191 0.000 0.988 29 Y HN 0.200 nan 8.280 nan 0.000 0.518 30 Y N 0.472 120.764 120.300 -0.013 0.000 2.049 30 Y HA -0.299 4.251 4.550 0.000 0.000 0.277 30 Y C 2.178 177.964 175.900 -0.190 0.000 1.143 30 Y CA 2.167 60.210 58.100 -0.096 0.000 1.115 30 Y CB -0.895 37.544 38.460 -0.036 0.000 0.975 30 Y HN 0.157 nan 8.280 nan 0.000 0.487 31 L N 0.080 121.206 121.223 -0.162 0.000 2.034 31 L HA -0.335 4.005 4.340 0.000 0.000 0.217 31 L C 2.647 179.275 176.870 -0.404 0.000 1.077 31 L CA 2.042 56.717 54.840 -0.275 0.000 0.769 31 L CB -0.797 41.203 42.059 -0.098 0.000 0.890 31 L HN 0.330 nan 8.230 nan 0.000 0.435 32 Q N 0.102 119.630 119.800 -0.453 0.000 2.050 32 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 32 Q C 2.220 177.815 176.000 -0.675 0.000 0.980 32 Q CA 2.692 58.109 55.803 -0.644 0.000 0.840 32 Q CB -0.557 27.524 28.738 -1.095 0.000 0.898 32 Q HN 0.611 nan 8.270 nan 0.000 0.424 33 T N -1.640 112.503 114.554 -0.685 0.000 2.881 33 T HA -0.091 4.259 4.350 0.000 0.000 0.270 33 T C 1.404 175.837 174.700 -0.445 0.000 1.068 33 T CA 1.225 62.998 62.100 -0.545 0.000 1.131 33 T CB -0.217 68.357 68.868 -0.490 0.000 0.871 33 T HN 0.217 nan 8.240 nan 0.000 0.479 34 E N 1.588 121.495 120.200 -0.488 0.000 2.208 34 E HA 0.021 4.371 4.350 0.000 0.000 0.193 34 E C 1.644 178.072 176.600 -0.286 0.000 0.988 34 E CA 0.466 56.626 56.400 -0.400 0.000 0.828 34 E CB -0.284 29.106 29.700 -0.517 0.000 0.763 34 E HN 0.632 nan 8.360 nan 0.000 0.478 35 N N 0.057 118.569 118.700 -0.313 0.000 2.383 35 N HA 0.087 4.827 4.740 0.000 0.000 0.192 35 N C 0.794 176.156 175.510 -0.247 0.000 1.141 35 N CA 0.131 53.045 53.050 -0.227 0.000 0.851 35 N CB 0.252 38.612 38.487 -0.212 0.000 0.976 35 N HN 0.166 nan 8.380 nan 0.000 0.465 36 M N -0.327 119.059 119.600 -0.356 0.000 2.549 36 M HA 0.179 4.659 4.480 0.000 0.000 0.273 36 M C 1.275 177.438 176.300 -0.229 0.000 1.213 36 M CA 0.006 54.988 55.300 -0.530 0.000 0.976 36 M CB 0.428 32.571 32.600 -0.762 0.000 1.457 36 M HN -0.077 nan 8.290 nan 0.000 0.485 37 R N 0.295 120.728 120.500 -0.112 0.000 2.240 37 R HA 0.082 4.422 4.340 0.000 0.000 0.203 37 R C 0.120 176.447 176.300 0.045 0.000 1.011 37 R CA 0.729 56.811 56.100 -0.029 0.000 1.007 37 R CB 0.468 30.758 30.300 -0.015 0.000 0.911 37 R HN 0.326 nan 8.270 nan 0.000 0.468 38 E N -1.138 119.113 120.200 0.084 0.000 2.336 38 E HA 0.249 4.599 4.350 0.000 0.000 0.267 38 E C 0.201 176.905 176.600 0.172 0.000 0.906 38 E CA -0.259 56.201 56.400 0.100 0.000 0.781 38 E CB 1.818 31.554 29.700 0.059 0.000 1.261 38 E HN 0.164 nan 8.360 nan 0.000 0.436 39 G N 0.990 109.838 108.800 0.080 0.000 2.205 39 G HA2 -0.312 3.648 3.960 0.000 0.000 0.269 39 G HA3 -0.312 3.648 3.960 0.000 0.000 0.269 39 G C -0.257 174.580 174.900 -0.105 0.000 0.977 39 G CA 0.936 46.027 45.100 -0.014 0.000 0.652 39 G HN 0.385 nan 8.290 nan 0.000 0.539 40 Y N 1.103 121.388 120.300 -0.024 0.000 2.496 40 Y HA 0.593 5.143 4.550 0.000 0.000 0.331 40 Y C -1.367 174.525 175.900 -0.014 0.000 1.140 40 Y CA -1.980 56.109 58.100 -0.019 0.000 1.166 40 Y CB 1.640 40.086 38.460 -0.023 0.000 1.249 40 Y HN 0.009 nan 8.280 nan 0.000 0.479 41 P HA 0.189 nan 4.420 nan 0.000 0.276 41 P C -0.708 176.549 177.300 -0.071 0.000 1.261 41 P CA -0.339 62.842 63.100 0.135 0.000 0.800 41 P CB 1.072 32.837 31.700 0.109 0.000 1.066 42 L N 0.305 121.448 121.223 -0.134 0.000 2.482 42 L HA 0.127 4.467 4.340 0.000 0.000 0.273 42 L C 1.126 177.944 176.870 -0.088 0.000 1.228 42 L CA 0.614 55.346 54.840 -0.180 0.000 0.827 42 L CB -0.375 41.602 42.059 -0.136 0.000 1.099 42 L HN 0.434 nan 8.230 nan 0.000 0.494 43 E N 0.264 120.409 120.200 -0.092 0.000 2.416 43 E HA 0.361 4.711 4.350 0.000 0.000 0.273 43 E C -1.223 175.350 176.600 -0.045 0.000 0.935 43 E CA -1.002 55.363 56.400 -0.058 0.000 0.784 43 E CB 1.630 31.290 29.700 -0.067 0.000 1.301 43 E HN 0.466 nan 8.360 nan 0.000 0.454 44 N N 0.932 119.616 118.700 -0.027 0.000 2.463 44 N HA 0.066 4.806 4.740 0.000 0.000 0.270 44 N C 0.422 175.922 175.510 -0.017 0.000 1.205 44 N CA -0.023 53.021 53.050 -0.011 0.000 0.974 44 N CB 0.673 39.161 38.487 0.001 0.000 1.197 44 N HN 0.507 nan 8.380 nan 0.000 0.504 45 E N -0.146 120.058 120.200 0.007 0.000 2.331 45 E HA -0.192 4.158 4.350 0.000 0.000 0.199 45 E C 0.079 176.667 176.600 -0.021 0.000 1.008 45 E CA 0.987 57.387 56.400 -0.001 0.000 0.843 45 E CB 0.015 29.782 29.700 0.111 0.000 0.761 45 E HN 0.537 nan 8.360 nan 0.000 0.507 46 D N -1.279 119.117 120.400 -0.006 0.000 2.360 46 D HA 0.053 4.693 4.640 0.000 0.000 0.210 46 D C 1.333 177.618 176.300 -0.026 0.000 1.047 46 D CA 0.681 54.675 54.000 -0.011 0.000 0.854 46 D CB 0.412 41.215 40.800 0.003 0.000 0.936 46 D HN 0.161 nan 8.370 nan 0.000 0.514 47 G N 0.247 109.027 108.800 -0.034 0.000 2.194 47 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 47 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 47 G C 0.507 175.391 174.900 -0.027 0.000 0.987 47 G CA 0.264 45.340 45.100 -0.038 0.000 0.635 47 G HN 0.749 nan 8.290 nan 0.000 0.520 48 T N 0.712 115.256 114.554 -0.018 0.000 2.919 48 T HA 0.540 4.890 4.350 0.000 0.000 0.302 48 T C -2.181 172.512 174.700 -0.012 0.000 1.031 48 T CA -1.068 61.026 62.100 -0.011 0.000 1.127 48 T CB 1.584 70.449 68.868 -0.005 0.000 0.952 48 T HN 0.144 nan 8.240 nan 0.000 0.540 49 P HA 0.270 nan 4.420 nan 0.000 0.263 49 P C -0.067 177.233 177.300 -0.001 0.000 1.195 49 P CA -0.226 62.871 63.100 -0.004 0.000 0.762 49 P CB -0.093 31.609 31.700 0.004 0.000 0.799 50 A N 3.811 126.629 122.820 -0.005 0.000 2.425 50 A HA 0.390 4.710 4.320 0.000 0.000 0.242 50 A C 1.620 179.212 177.584 0.012 0.000 1.077 50 A CA 0.387 52.424 52.037 0.001 0.000 0.781 50 A CB -0.098 18.897 19.000 -0.007 0.000 1.020 50 A HN 0.561 nan 8.150 nan 0.000 0.494 51 A N 1.641 124.469 122.820 0.014 0.000 1.930 51 A HA 0.051 4.371 4.320 0.000 0.000 0.215 51 A C 0.711 178.310 177.584 0.025 0.000 1.176 51 A CA 1.189 53.237 52.037 0.018 0.000 0.632 51 A CB -0.451 18.558 19.000 0.015 0.000 0.819 51 A HN 0.872 nan 8.150 nan 0.000 0.445 52 N N 0.599 119.316 118.700 0.028 0.000 2.558 52 N HA 0.335 5.075 4.740 0.000 0.000 0.242 52 N C -0.288 175.255 175.510 0.056 0.000 0.979 52 N CA -0.349 52.723 53.050 0.037 0.000 0.931 52 N CB 1.324 39.830 38.487 0.031 0.000 1.122 52 N HN 0.150 nan 8.380 nan 0.000 0.508 53 Q N 1.493 121.337 119.800 0.074 0.000 2.280 53 Q HA 0.203 4.543 4.340 0.000 0.000 0.201 53 Q C 0.743 176.838 176.000 0.158 0.000 0.890 53 Q CA -0.178 55.699 55.803 0.122 0.000 0.947 53 Q CB 0.604 29.418 28.738 0.127 0.000 1.081 53 Q HN 0.865 nan 8.270 nan 0.000 0.502 54 G N 2.131 111.000 108.800 0.116 0.000 2.757 54 G HA2 -0.198 3.762 3.960 0.000 0.000 0.638 54 G HA3 -0.198 3.762 3.960 0.000 0.000 0.638 54 G C -2.091 172.846 174.900 0.061 0.000 1.344 54 G CA -0.464 44.711 45.100 0.125 0.000 0.855 54 G HN 0.082 nan 8.290 nan 0.000 0.537 55 P HA 0.146 nan 4.420 nan 0.000 0.223 55 P C 0.636 177.799 177.300 -0.228 0.000 1.151 55 P CA 0.850 63.818 63.100 -0.220 0.000 0.787 55 P CB 0.041 31.449 31.700 -0.487 0.000 0.788 56 F N 2.017 121.984 119.950 0.028 0.000 2.427 56 F HA 0.294 4.821 4.527 0.000 0.000 0.352 56 F C -1.518 174.255 175.800 -0.046 0.000 1.100 56 F CA -2.512 55.471 58.000 -0.029 0.000 1.191 56 F CB -0.437 38.456 39.000 -0.179 0.000 1.128 56 F HN -0.120 nan 8.300 nan 0.000 0.533 57 P HA 0.179 nan 4.420 nan 0.000 0.274 57 P C -0.369 176.935 177.300 0.007 0.000 1.246 57 P CA -0.524 62.620 63.100 0.073 0.000 0.795 57 P CB 0.822 32.578 31.700 0.093 0.000 1.006 58 L N 2.386 123.606 121.223 -0.004 0.000 2.456 58 L HA 0.184 4.524 4.340 0.000 0.000 0.272 58 L C -1.682 175.155 176.870 -0.054 0.000 1.189 58 L CA -1.502 53.309 54.840 -0.049 0.000 0.846 58 L CB -0.107 41.947 42.059 -0.008 0.000 1.111 58 L HN 0.301 nan 8.230 nan 0.000 0.475 59 P HA 0.121 nan 4.420 nan 0.000 0.274 59 P C -1.129 176.145 177.300 -0.044 0.000 1.237 59 P CA -0.516 62.536 63.100 -0.080 0.000 0.793 59 P CB 0.457 32.080 31.700 -0.129 0.000 0.977 60 K N 2.171 122.556 120.400 -0.026 0.000 2.412 60 K HA 0.190 4.510 4.320 0.000 0.000 0.281 60 K C -1.911 174.667 176.600 -0.037 0.000 1.027 60 K CA -1.166 55.109 56.287 -0.019 0.000 0.989 60 K CB -0.617 31.879 32.500 -0.006 0.000 0.935 60 K HN 0.411 nan 8.250 nan 0.000 0.475 61 P HA -0.039 nan 4.420 nan 0.000 0.269 61 P C -1.093 176.158 177.300 -0.082 0.000 1.215 61 P CA -0.027 63.043 63.100 -0.050 0.000 0.780 61 P CB 0.440 32.121 31.700 -0.033 0.000 0.898 62 K N -0.261 120.062 120.400 -0.128 0.000 2.371 62 K HA 0.652 4.972 4.320 0.000 0.000 0.251 62 K C -1.248 175.174 176.600 -0.297 0.000 0.934 62 K CA -0.657 55.490 56.287 -0.234 0.000 0.798 62 K CB 1.369 33.675 32.500 -0.323 0.000 1.204 62 K HN 0.189 nan 8.250 nan 0.000 0.427 63 T N 3.201 117.571 114.554 -0.307 0.000 2.786 63 T HA 0.412 4.762 4.350 0.000 0.000 0.283 63 T C -1.111 173.415 174.700 -0.289 0.000 0.992 63 T CA -0.473 61.496 62.100 -0.218 0.000 0.954 63 T CB 0.089 68.900 68.868 -0.097 0.000 0.934 63 T HN 0.352 nan 8.240 nan 0.000 0.440 64 F N 2.824 122.767 119.950 -0.011 0.000 2.410 64 F HA 0.489 5.016 4.527 0.000 0.000 0.349 64 F C 0.570 176.359 175.800 -0.019 0.000 1.117 64 F CA -1.196 56.795 58.000 -0.016 0.000 1.104 64 F CB 0.630 39.618 39.000 -0.020 0.000 1.122 64 F HN 0.378 nan 8.300 nan 0.000 0.483 65 I N 5.499 126.166 120.570 0.163 0.000 2.297 65 I HA 0.199 4.369 4.170 0.000 0.000 0.291 65 I C -0.460 175.696 176.117 0.065 0.000 1.033 65 I CA -0.358 60.992 61.300 0.083 0.000 1.253 65 I CB 0.490 38.518 38.000 0.046 0.000 1.396 65 I HN 0.337 nan 8.210 nan 0.000 0.476 66 L N 8.358 129.599 121.223 0.029 0.000 2.349 66 L HA 0.277 4.617 4.340 0.000 0.000 0.275 66 L C -1.125 175.686 176.870 -0.098 0.000 1.115 66 L CA -1.514 53.299 54.840 -0.044 0.000 0.820 66 L CB 0.274 42.308 42.059 -0.041 0.000 1.135 66 L HN 0.404 nan 8.230 nan 0.000 0.445 67 P HA -0.127 nan 4.420 nan 0.000 0.220 67 P C 0.385 177.594 177.300 -0.152 0.000 1.148 67 P CA 1.328 64.253 63.100 -0.291 0.000 0.803 67 P CB 0.128 31.475 31.700 -0.588 0.000 0.782 68 H N -1.156 117.913 119.070 -0.001 0.000 2.505 68 H HA 0.442 4.998 4.556 0.000 0.000 0.260 68 H C 1.174 176.505 175.328 0.005 0.000 1.232 68 H CA -0.580 55.467 56.048 -0.003 0.000 0.991 68 H CB -0.453 29.304 29.762 -0.008 0.000 1.729 68 H HN 0.079 nan 8.280 nan 0.000 0.561 69 G N 1.739 110.589 108.800 0.082 0.000 2.305 69 G HA2 -0.365 3.595 3.960 0.000 0.000 0.287 69 G HA3 -0.365 3.595 3.960 0.000 0.000 0.287 69 G C 1.111 176.036 174.900 0.042 0.000 1.036 69 G CA 0.102 45.233 45.100 0.051 0.000 0.887 69 G HN 0.459 nan 8.290 nan 0.000 0.505 70 R N -0.164 120.354 120.500 0.029 0.000 2.334 70 R HA 0.388 4.728 4.340 0.000 0.000 0.220 70 R C 1.689 177.999 176.300 0.017 0.000 0.917 70 R CA 0.764 56.878 56.100 0.023 0.000 1.073 70 R CB 0.029 30.334 30.300 0.009 0.000 1.056 70 R HN 1.384 nan 8.270 nan 0.000 0.506 71 G N 0.612 109.423 108.800 0.018 0.000 2.482 71 G HA2 -0.275 3.685 3.960 0.000 0.000 0.214 71 G HA3 -0.275 3.685 3.960 0.000 0.000 0.214 71 G C -0.271 174.646 174.900 0.028 0.000 1.271 71 G CA -0.318 44.796 45.100 0.022 0.000 0.944 71 G HN 0.263 nan 8.290 nan 0.000 0.568 72 T N -2.414 112.162 114.554 0.036 0.000 2.901 72 T HA 0.776 5.126 4.350 0.000 0.000 0.293 72 T C -0.973 173.770 174.700 0.071 0.000 1.084 72 T CA -0.065 62.068 62.100 0.056 0.000 1.008 72 T CB 2.156 71.049 68.868 0.041 0.000 1.170 72 T HN 2.065 nan 8.240 nan 0.000 0.509 73 L N 0.882 122.175 121.223 0.118 0.000 2.438 73 L HA 0.725 5.066 4.340 0.000 0.000 0.270 73 L C -0.981 175.976 176.870 0.146 0.000 0.972 73 L CA -0.104 54.820 54.840 0.140 0.000 0.831 73 L CB 2.224 44.394 42.059 0.185 0.000 1.273 73 L HN 0.947 nan 8.230 nan 0.000 0.405 74 T N 5.029 119.635 114.554 0.086 0.000 2.786 74 T HA 0.717 5.067 4.350 0.000 0.000 0.283 74 T C -0.760 173.970 174.700 0.051 0.000 0.992 74 T CA -0.418 61.705 62.100 0.039 0.000 0.954 74 T CB 1.238 70.112 68.868 0.010 0.000 0.934 74 T HN 0.587 nan 8.240 nan 0.000 0.440 75 V N 1.954 121.894 119.914 0.044 0.000 2.789 75 V HA 0.777 4.897 4.120 0.000 0.000 0.311 75 V C -2.758 173.339 176.094 0.005 0.000 1.073 75 V CA -3.122 59.208 62.300 0.050 0.000 0.921 75 V CB 1.838 33.729 31.823 0.113 0.000 1.009 75 V HN 0.533 nan 8.190 nan 0.000 0.426 76 P HA 0.492 nan 4.420 nan 0.000 0.272 76 P C 0.029 177.343 177.300 0.023 0.000 1.230 76 P CA 0.577 63.690 63.100 0.022 0.000 0.788 76 P CB 1.396 33.108 31.700 0.019 0.000 0.949 77 G N 0.676 109.495 108.800 0.032 0.000 2.721 77 G HA2 0.548 4.508 3.960 0.000 0.000 0.296 77 G HA3 0.548 4.508 3.960 0.000 0.000 0.296 77 G C -3.071 171.844 174.900 0.026 0.000 1.383 77 G CA -1.176 43.939 45.100 0.026 0.000 0.788 77 G HN 0.292 nan 8.290 nan 0.000 0.500 78 P HA 0.191 nan 4.420 nan 0.000 0.262 78 P C -0.605 176.703 177.300 0.014 0.000 1.199 78 P CA 0.347 63.456 63.100 0.015 0.000 0.763 78 P CB 0.659 32.366 31.700 0.013 0.000 0.790 79 E N 1.341 121.546 120.200 0.009 0.000 2.216 79 E HA 0.477 4.827 4.350 0.000 0.000 0.279 79 E C -0.343 176.251 176.600 -0.009 0.000 0.997 79 E CA -0.399 56.002 56.400 0.001 0.000 0.817 79 E CB 2.015 31.713 29.700 -0.004 0.000 1.096 79 E HN 0.316 nan 8.360 nan 0.000 0.393 80 S N 1.830 117.522 115.700 -0.013 0.000 2.548 80 S HA 0.110 4.580 4.470 0.000 0.000 0.278 80 S C 0.385 174.966 174.600 -0.031 0.000 1.150 80 S CA -0.561 57.626 58.200 -0.022 0.000 0.907 80 S CB 1.132 64.325 63.200 -0.012 0.000 1.108 80 S HN 0.361 nan 8.310 nan 0.000 0.459 81 E N 1.736 121.905 120.200 -0.051 0.000 2.110 81 E HA -0.064 4.286 4.350 0.000 0.000 0.193 81 E C -0.228 176.330 176.600 -0.069 0.000 0.988 81 E CA 1.099 57.451 56.400 -0.080 0.000 0.804 81 E CB -0.224 29.410 29.700 -0.111 0.000 0.745 81 E HN 0.813 nan 8.360 nan 0.000 0.458 82 D N 0.150 120.525 120.400 -0.042 0.000 2.772 82 D HA -0.198 4.442 4.640 0.000 0.000 0.233 82 D C -0.382 175.913 176.300 -0.009 0.000 1.143 82 D CA 1.182 55.176 54.000 -0.011 0.000 0.700 82 D CB -1.248 39.563 40.800 0.019 0.000 1.076 82 D HN 0.403 nan 8.370 nan 0.000 0.430 83 R N -2.126 118.338 120.500 -0.060 0.000 2.633 83 R HA 0.584 4.924 4.340 0.000 0.000 0.255 83 R C -3.262 172.980 176.300 -0.096 0.000 1.106 83 R CA -1.482 54.572 56.100 -0.077 0.000 0.959 83 R CB 0.651 30.808 30.300 -0.238 0.000 1.259 83 R HN -0.241 nan 8.270 nan 0.000 0.453 84 P HA 0.236 nan 4.420 nan 0.000 0.276 84 P C -0.513 176.733 177.300 -0.090 0.000 1.235 84 P CA -0.464 62.600 63.100 -0.060 0.000 0.772 84 P CB 0.495 32.180 31.700 -0.025 0.000 0.871 85 I N 2.241 122.752 120.570 -0.097 0.000 2.315 85 I HA 0.267 4.437 4.170 0.000 0.000 0.291 85 I C 0.826 176.903 176.117 -0.067 0.000 1.006 85 I CA -1.332 59.904 61.300 -0.107 0.000 1.265 85 I CB 0.388 38.314 38.000 -0.122 0.000 1.387 85 I HN 0.373 nan 8.210 nan 0.000 0.475 86 A N 8.579 131.365 122.820 -0.056 0.000 3.126 86 A HA 0.634 4.954 4.320 0.000 0.000 0.268 86 A C -0.119 177.452 177.584 -0.021 0.000 1.605 86 A CA -0.220 51.797 52.037 -0.032 0.000 1.305 86 A CB -0.425 18.558 19.000 -0.027 0.000 1.160 86 A HN 0.668 nan 8.150 nan 0.000 0.609 87 L N 0.669 121.885 121.223 -0.012 0.000 2.401 87 L HA 0.818 5.158 4.340 0.000 0.000 0.266 87 L C -0.001 176.904 176.870 0.058 0.000 0.991 87 L CA -0.641 54.215 54.840 0.026 0.000 0.818 87 L CB 2.336 44.404 42.059 0.015 0.000 1.321 87 L HN 0.445 nan 8.230 nan 0.000 0.413 88 A N 2.298 125.174 122.820 0.093 0.000 2.414 88 A HA 0.677 4.997 4.320 0.000 0.000 0.306 88 A C -0.687 176.969 177.584 0.120 0.000 1.054 88 A CA -0.667 51.426 52.037 0.095 0.000 0.724 88 A CB 1.599 20.624 19.000 0.041 0.000 1.267 88 A HN 0.774 nan 8.150 nan 0.000 0.418 89 R N 0.324 120.896 120.500 0.121 0.000 2.698 89 R HA 0.212 4.552 4.340 0.000 0.000 0.266 89 R C 1.126 177.379 176.300 -0.077 0.000 1.026 89 R CA 1.171 57.261 56.100 -0.017 0.000 1.102 89 R CB 0.418 30.726 30.300 0.014 0.000 0.978 89 R HN 0.874 nan 8.270 nan 0.000 0.436 90 T N -0.919 113.546 114.554 -0.149 0.000 3.044 90 T HA 0.432 4.782 4.350 0.000 0.000 0.260 90 T C 0.178 174.771 174.700 -0.177 0.000 1.019 90 T CA 0.087 62.119 62.100 -0.114 0.000 0.921 90 T CB 0.694 69.517 68.868 -0.074 0.000 1.053 90 T HN 0.530 nan 8.240 nan 0.000 0.533 91 A N 0.802 123.489 122.820 -0.221 0.000 2.552 91 A HA 0.751 5.071 4.320 0.000 0.000 0.288 91 A C 0.644 178.110 177.584 -0.196 0.000 1.193 91 A CA -0.149 51.691 52.037 -0.329 0.000 0.713 91 A CB 0.984 19.543 19.000 -0.734 0.000 1.305 91 A HN 0.665 nan 8.150 nan 0.000 0.424 92 V N -1.753 118.048 119.914 -0.188 0.000 3.621 92 V HA 0.352 4.472 4.120 0.000 0.000 0.285 92 V C 0.387 176.452 176.094 -0.048 0.000 1.346 92 V CA 0.975 63.219 62.300 -0.093 0.000 1.104 92 V CB -0.805 30.967 31.823 -0.085 0.000 0.913 92 V HN 1.069 nan 8.190 nan 0.000 0.432 93 S N -0.504 115.170 115.700 -0.043 0.000 2.634 93 S HA 0.623 5.093 4.470 0.000 0.000 0.296 93 S C -0.588 174.101 174.600 0.147 0.000 1.104 93 S CA -0.794 57.436 58.200 0.051 0.000 0.920 93 S CB 1.641 64.885 63.200 0.074 0.000 1.111 93 S HN 0.438 nan 8.310 nan 0.000 0.493 94 E N 0.000 120.284 120.200 0.140 0.000 2.415 94 E HA 0.420 4.770 4.350 0.000 0.000 0.262 94 E C 0.944 177.652 176.600 0.181 0.000 1.038 94 E CA 0.573 57.059 56.400 0.144 0.000 0.921 94 E CB 0.205 29.956 29.700 0.085 0.000 0.950 94 E HN 1.143 nan 8.360 nan 0.000 0.438 95 G N 1.700 110.572 108.800 0.121 0.000 2.163 95 G HA2 -0.232 3.728 3.960 0.000 0.000 0.213 95 G HA3 -0.232 3.728 3.960 0.000 0.000 0.213 95 G C -0.367 174.385 174.900 -0.247 0.000 0.991 95 G CA -0.595 44.471 45.100 -0.056 0.000 0.653 95 G HN 0.350 nan 8.290 nan 0.000 0.518 96 F N 1.254 121.166 119.950 -0.064 0.000 2.523 96 F HA 0.668 5.195 4.527 0.000 0.000 0.329 96 F C -1.539 174.152 175.800 -0.181 0.000 1.061 96 F CA -2.372 55.565 58.000 -0.106 0.000 0.967 96 F CB 1.322 40.246 39.000 -0.125 0.000 1.218 96 F HN -0.161 nan 8.300 nan 0.000 0.480 97 P HA 0.044 nan 4.420 nan 0.000 0.270 97 P C -1.134 176.061 177.300 -0.176 0.000 1.227 97 P CA 0.128 63.240 63.100 0.020 0.000 0.788 97 P CB 0.382 32.117 31.700 0.059 0.000 0.926 98 H N -0.428 118.675 119.070 0.055 0.000 2.539 98 H HA 0.501 5.057 4.556 0.000 0.000 0.332 98 H C -0.237 175.110 175.328 0.032 0.000 1.031 98 H CA -0.757 55.313 56.048 0.037 0.000 1.206 98 H CB 1.671 31.444 29.762 0.019 0.000 1.446 98 H HN 0.466 nan 8.280 nan 0.000 0.496 99 A N 5.593 128.473 122.820 0.099 0.000 2.331 99 A HA 0.369 4.689 4.320 0.000 0.000 0.283 99 A C -2.295 175.322 177.584 0.054 0.000 1.142 99 A CA -1.544 50.534 52.037 0.068 0.000 0.812 99 A CB 0.082 19.104 19.000 0.037 0.000 1.074 99 A HN 0.384 nan 8.150 nan 0.000 0.497 100 P HA 0.073 nan 4.420 nan 0.000 0.266 100 P C 0.841 178.135 177.300 -0.010 0.000 1.195 100 P CA 0.318 63.414 63.100 -0.007 0.000 0.768 100 P CB 0.539 32.203 31.700 -0.060 0.000 0.838 101 T N -0.707 113.839 114.554 -0.013 0.000 3.086 101 T HA 0.355 4.705 4.350 0.000 0.000 0.250 101 T C 0.937 175.626 174.700 -0.019 0.000 1.074 101 T CA 0.572 62.666 62.100 -0.010 0.000 0.988 101 T CB -0.155 68.710 68.868 -0.004 0.000 0.988 101 T HN 0.457 nan 8.240 nan 0.000 0.530 102 G N 0.349 109.128 108.800 -0.034 0.000 3.354 102 G HA2 0.415 4.376 3.960 0.000 0.000 0.174 102 G HA3 0.415 4.376 3.960 0.000 0.000 0.174 102 G C -1.650 173.213 174.900 -0.062 0.000 1.140 102 G CA -0.330 44.749 45.100 -0.035 0.000 0.897 102 G HN 0.233 nan 8.290 nan 0.000 0.685 103 D N 1.067 121.427 120.400 -0.067 0.000 2.373 103 D HA 0.419 5.059 4.640 0.000 0.000 0.227 103 D C -1.412 174.787 176.300 -0.168 0.000 1.091 103 D CA -2.072 51.863 54.000 -0.108 0.000 0.840 103 D CB 2.230 42.998 40.800 -0.053 0.000 1.060 103 D HN -0.121 nan 8.370 nan 0.000 0.502 104 P HA -0.130 nan 4.420 nan 0.000 0.218 104 P C 1.816 178.947 177.300 -0.282 0.000 1.149 104 P CA 0.946 63.798 63.100 -0.413 0.000 0.817 104 P CB 0.259 31.375 31.700 -0.974 0.000 0.785 105 M N 0.084 119.498 119.600 -0.311 0.000 2.066 105 M HA -0.141 4.339 4.480 0.000 0.000 0.259 105 M C 2.016 178.375 176.300 0.098 0.000 1.074 105 M CA 1.937 57.169 55.300 -0.113 0.000 1.114 105 M CB -1.558 30.950 32.600 -0.153 0.000 1.306 105 M HN -0.020 nan 8.290 nan 0.000 0.411 106 K N -0.008 120.442 120.400 0.082 0.000 2.152 106 K HA -0.178 4.142 4.320 0.000 0.000 0.206 106 K C 1.447 178.125 176.600 0.130 0.000 1.048 106 K CA 1.306 57.670 56.287 0.127 0.000 0.933 106 K CB -0.170 32.372 32.500 0.069 0.000 0.721 106 K HN 0.317 nan 8.250 nan 0.000 0.447 107 D N -0.837 119.609 120.400 0.077 0.000 2.305 107 D HA 0.017 4.657 4.640 0.000 0.000 0.206 107 D C 0.779 177.148 176.300 0.114 0.000 0.974 107 D CA 0.861 54.907 54.000 0.076 0.000 0.871 107 D CB 0.390 41.190 40.800 -0.000 0.000 0.947 107 D HN 0.340 nan 8.370 nan 0.000 0.516 108 G N 0.937 109.820 108.800 0.138 0.000 2.291 108 G HA2 -0.170 3.790 3.960 0.000 0.000 0.271 108 G HA3 -0.170 3.790 3.960 0.000 0.000 0.271 108 G C 0.321 175.192 174.900 -0.049 0.000 1.099 108 G CA 0.453 45.651 45.100 0.164 0.000 0.919 108 G HN 0.384 nan 8.290 nan 0.000 0.496 109 V N -2.810 117.089 119.914 -0.025 0.000 3.103 109 V HA 1.038 5.159 4.120 0.000 0.000 0.318 109 V C 1.415 177.544 176.094 0.058 0.000 1.114 109 V CA 0.131 62.410 62.300 -0.034 0.000 1.020 109 V CB 1.337 33.133 31.823 -0.044 0.000 1.085 109 V HN 2.333 nan 8.190 nan 0.000 0.446 110 G N 1.487 110.329 108.800 0.071 0.000 2.512 110 G HA2 -0.151 3.809 3.960 0.000 0.000 0.240 110 G HA3 -0.151 3.809 3.960 0.000 0.000 0.240 110 G C -1.440 173.525 174.900 0.107 0.000 1.246 110 G CA 0.075 45.264 45.100 0.149 0.000 0.919 110 G HN 0.952 nan 8.290 nan 0.000 0.577 111 P HA 0.220 nan 4.420 nan 0.000 0.239 111 P C 0.962 178.313 177.300 0.086 0.000 1.184 111 P CA 1.821 64.940 63.100 0.033 0.000 0.760 111 P CB -0.064 31.585 31.700 -0.084 0.000 0.884 112 A N -0.864 122.060 122.820 0.174 0.000 2.387 112 A HA 0.257 4.577 4.320 0.000 0.000 0.234 112 A C 1.025 178.711 177.584 0.169 0.000 1.253 112 A CA -0.070 52.064 52.037 0.161 0.000 0.894 112 A CB -0.346 18.753 19.000 0.165 0.000 0.963 112 A HN 0.074 nan 8.150 nan 0.000 0.508 113 S N 1.626 117.385 115.700 0.098 0.000 2.563 113 S HA 0.290 4.760 4.470 0.000 0.000 0.284 113 S C -0.249 174.425 174.600 0.123 0.000 1.331 113 S CA 0.150 58.360 58.200 0.016 0.000 1.047 113 S CB 0.049 63.225 63.200 -0.040 0.000 0.859 113 S HN 0.635 nan 8.310 nan 0.000 0.514 114 W N 0.569 121.884 121.300 0.024 0.000 3.032 114 W HA 0.691 5.351 4.660 -0.000 0.000 0.335 114 W C -1.821 174.704 176.519 0.009 0.000 1.154 114 W CA -1.086 56.271 57.345 0.020 0.000 1.204 114 W CB 0.212 29.687 29.460 0.025 0.000 1.416 114 W HN 0.222 nan 8.180 nan 0.000 0.521 115 V N 2.548 122.639 119.914 0.295 0.000 2.532 115 V HA 0.464 4.584 4.120 0.000 0.000 0.295 115 V C 0.725 177.038 176.094 0.366 0.000 1.041 115 V CA -0.719 61.681 62.300 0.167 0.000 0.926 115 V CB 1.356 33.233 31.823 0.089 0.000 0.992 115 V HN 0.715 nan 8.190 nan 0.000 0.457 116 A N 5.445 128.419 122.820 0.257 0.000 3.030 116 A HA 0.230 4.550 4.320 0.000 0.000 0.273 116 A C 0.811 178.497 177.584 0.171 0.000 1.841 116 A CA -0.033 52.191 52.037 0.312 0.000 1.479 116 A CB -0.789 18.334 19.000 0.206 0.000 1.048 116 A HN 0.804 nan 8.150 nan 0.000 0.612 117 R N 0.285 120.882 120.500 0.161 0.000 2.738 117 R HA 0.251 4.591 4.340 0.000 0.000 0.275 117 R C 0.131 176.472 176.300 0.068 0.000 1.121 117 R CA -0.437 55.718 56.100 0.091 0.000 1.207 117 R CB 0.520 30.867 30.300 0.079 0.000 1.141 117 R HN 0.614 nan 8.270 nan 0.000 0.571 118 R N 0.665 121.192 120.500 0.045 0.000 2.643 118 R HA -0.056 4.284 4.340 0.000 0.000 0.270 118 R C 0.067 176.381 176.300 0.023 0.000 1.061 118 R CA 0.084 56.204 56.100 0.034 0.000 1.107 118 R CB 0.271 30.588 30.300 0.028 0.000 0.999 118 R HN 0.449 nan 8.270 nan 0.000 0.460 119 D N 3.375 123.784 120.400 0.016 0.000 3.134 119 D HA 0.165 4.805 4.640 0.000 0.000 0.248 119 D C -0.913 175.390 176.300 0.005 0.000 1.273 119 D CA 0.165 54.164 54.000 -0.001 0.000 0.904 119 D CB -0.213 40.582 40.800 -0.009 0.000 1.089 119 D HN 0.250 nan 8.370 nan 0.000 0.478 120 L N 1.003 122.235 121.223 0.015 0.000 2.422 120 L HA 0.501 4.841 4.340 0.000 0.000 0.264 120 L C -2.373 174.518 176.870 0.034 0.000 0.984 120 L CA -2.117 52.738 54.840 0.026 0.000 0.819 120 L CB 2.715 44.794 42.059 0.033 0.000 1.330 120 L HN -0.123 nan 8.230 nan 0.000 0.410 121 P HA 0.119 nan 4.420 nan 0.000 0.276 121 P C -0.930 176.414 177.300 0.072 0.000 1.244 121 P CA -0.467 62.669 63.100 0.060 0.000 0.801 121 P CB 0.684 32.426 31.700 0.070 0.000 1.006 122 E N 1.249 121.496 120.200 0.078 0.000 2.366 122 E HA 0.149 4.499 4.350 0.000 0.000 0.266 122 E C -0.579 176.084 176.600 0.104 0.000 1.015 122 E CA -0.211 56.239 56.400 0.082 0.000 0.906 122 E CB 0.074 29.819 29.700 0.074 0.000 0.979 122 E HN 0.326 nan 8.360 nan 0.000 0.443 123 L N 3.818 125.125 121.223 0.140 0.000 2.343 123 L HA 0.284 4.624 4.340 0.000 0.000 0.275 123 L C 0.428 177.396 176.870 0.164 0.000 1.056 123 L CA -1.153 53.782 54.840 0.158 0.000 0.804 123 L CB 0.978 43.185 42.059 0.245 0.000 1.203 123 L HN 0.647 nan 8.230 nan 0.000 0.440 124 D N 1.114 121.570 120.400 0.093 0.000 2.414 124 D HA 0.056 4.696 4.640 0.000 0.000 0.251 124 D C 1.243 177.550 176.300 0.011 0.000 1.252 124 D CA -0.252 53.792 54.000 0.072 0.000 0.999 124 D CB 0.763 41.626 40.800 0.104 0.000 1.093 124 D HN 0.578 nan 8.370 nan 0.000 0.515 125 G N -1.812 106.941 108.800 -0.079 0.000 2.586 125 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 125 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 125 G C 0.991 175.648 174.900 -0.405 0.000 1.128 125 G CA 0.717 45.688 45.100 -0.214 0.000 0.774 125 G HN 0.674 nan 8.290 nan 0.000 0.543 126 H N -1.800 117.158 119.070 -0.186 0.000 2.740 126 H HA 0.343 4.899 4.556 0.000 0.000 0.265 126 H C 1.918 176.889 175.328 -0.594 0.000 0.978 126 H CA 0.281 56.124 56.048 -0.341 0.000 1.198 126 H CB 0.984 30.547 29.762 -0.333 0.000 1.467 126 H HN 0.340 nan 8.280 nan 0.000 0.511 127 G N 0.576 109.022 108.800 -0.589 0.000 2.148 127 G HA2 -0.208 3.752 3.960 0.000 0.000 0.203 127 G HA3 -0.208 3.752 3.960 0.000 0.000 0.203 127 G C -0.451 174.246 174.900 -0.338 0.000 0.993 127 G CA -0.457 44.222 45.100 -0.701 0.000 0.661 127 G HN 0.346 nan 8.290 nan 0.000 0.518 128 H N 0.350 119.373 119.070 -0.079 0.000 2.496 128 H HA 0.427 4.983 4.556 0.000 0.000 0.342 128 H C 0.437 175.760 175.328 -0.007 0.000 1.170 128 H CA -0.933 55.098 56.048 -0.028 0.000 1.274 128 H CB 0.610 30.369 29.762 -0.006 0.000 1.538 128 H HN 0.105 nan 8.280 nan 0.000 0.542 129 N N 1.636 120.419 118.700 0.139 0.000 2.414 129 N HA -0.079 4.661 4.740 0.000 0.000 0.268 129 N C 1.356 176.915 175.510 0.080 0.000 1.286 129 N CA 0.227 53.329 53.050 0.087 0.000 0.896 129 N CB 0.838 39.355 38.487 0.050 0.000 1.093 129 N HN 0.595 nan 8.380 nan 0.000 0.480 130 K N 2.732 123.186 120.400 0.089 0.000 2.063 130 K HA -0.023 4.297 4.320 0.000 0.000 0.208 130 K C 0.093 176.732 176.600 0.065 0.000 1.048 130 K CA 1.058 57.395 56.287 0.082 0.000 0.928 130 K CB 0.162 32.717 32.500 0.091 0.000 0.713 130 K HN 0.533 nan 8.250 nan 0.000 0.442 131 I N 1.283 121.911 120.570 0.097 0.000 2.441 131 I HA 0.266 4.436 4.170 0.000 0.000 0.295 131 I C -0.717 175.446 176.117 0.076 0.000 0.994 131 I CA -0.792 60.591 61.300 0.138 0.000 1.144 131 I CB 1.956 40.124 38.000 0.281 0.000 1.314 131 I HN 0.016 nan 8.210 nan 0.000 0.445 132 K N 6.158 126.525 120.400 -0.054 0.000 2.502 132 K HA 0.466 4.787 4.320 0.000 0.000 0.257 132 K C -2.761 173.459 176.600 -0.633 0.000 0.938 132 K CA -1.742 54.335 56.287 -0.351 0.000 0.819 132 K CB 2.668 34.967 32.500 -0.336 0.000 1.333 132 K HN 0.181 nan 8.250 nan 0.000 0.434 133 P HA 0.032 nan 4.420 nan 0.000 0.268 133 P C 0.244 177.225 177.300 -0.533 0.000 1.205 133 P CA 0.083 62.450 63.100 -1.223 0.000 0.771 133 P CB 0.583 31.537 31.700 -1.243 0.000 0.858 134 M N 3.078 122.496 119.600 -0.302 0.000 2.279 134 M HA -0.185 4.295 4.480 0.000 0.000 0.264 134 M C 1.767 177.995 176.300 -0.121 0.000 1.062 134 M CA 1.621 56.826 55.300 -0.158 0.000 1.099 134 M CB -0.168 32.421 32.600 -0.018 0.000 1.394 134 M HN 0.269 nan 8.290 nan 0.000 0.426 135 K N -0.671 119.646 120.400 -0.139 0.000 2.283 135 K HA -0.055 4.265 4.320 0.000 0.000 0.202 135 K C 1.200 177.733 176.600 -0.111 0.000 1.048 135 K CA 1.481 57.712 56.287 -0.092 0.000 0.948 135 K CB -0.358 32.097 32.500 -0.076 0.000 0.742 135 K HN 0.349 nan 8.250 nan 0.000 0.458 136 A N 0.927 123.639 122.820 -0.180 0.000 2.387 136 A HA 0.442 4.762 4.320 0.000 0.000 0.234 136 A C 0.758 178.238 177.584 -0.173 0.000 1.253 136 A CA 0.007 51.940 52.037 -0.173 0.000 0.894 136 A CB 0.239 19.105 19.000 -0.223 0.000 0.963 136 A HN 0.331 nan 8.150 nan 0.000 0.508 137 A N 0.778 123.494 122.820 -0.173 0.000 2.540 137 A HA 0.627 4.947 4.320 0.000 0.000 0.340 137 A C 0.615 178.216 177.584 0.029 0.000 1.424 137 A CA 0.125 52.050 52.037 -0.187 0.000 0.940 137 A CB -0.460 18.267 19.000 -0.454 0.000 1.149 137 A HN 1.059 nan 8.150 nan 0.000 0.505 138 A N 2.083 124.929 122.820 0.043 0.000 2.752 138 A HA 0.464 4.784 4.320 0.000 0.000 0.292 138 A C 1.429 179.120 177.584 0.179 0.000 1.597 138 A CA 0.788 52.876 52.037 0.086 0.000 1.241 138 A CB -1.131 17.888 19.000 0.032 0.000 1.061 138 A HN 2.338 nan 8.150 nan 0.000 0.576 139 G N 0.573 109.503 108.800 0.216 0.000 2.370 139 G HA2 -0.105 3.855 3.960 0.000 0.000 0.174 139 G HA3 -0.105 3.855 3.960 0.000 0.000 0.174 139 G C -0.148 174.882 174.900 0.216 0.000 1.002 139 G CA -0.561 44.639 45.100 0.167 0.000 0.730 139 G HN 0.423 nan 8.290 nan 0.000 0.497 140 F N 3.703 123.716 119.950 0.105 0.000 2.384 140 F HA 0.711 5.238 4.527 0.000 0.000 0.338 140 F C 1.005 176.912 175.800 0.178 0.000 1.103 140 F CA -0.152 57.912 58.000 0.107 0.000 1.157 140 F CB 0.921 39.933 39.000 0.021 0.000 1.167 140 F HN 0.374 nan 8.300 nan 0.000 0.529 141 H N -0.163 118.967 119.070 0.100 0.000 3.037 141 H HA 0.398 4.954 4.556 0.000 0.000 0.355 141 H C -1.456 173.906 175.328 0.057 0.000 1.263 141 H CA -1.255 54.833 56.048 0.068 0.000 1.129 141 H CB 0.368 30.142 29.762 0.021 0.000 1.861 141 H HN 0.252 nan 8.280 nan 0.000 0.546 142 V N 2.931 122.891 119.914 0.077 0.000 2.425 142 V HA -0.033 4.087 4.120 0.000 0.000 0.276 142 V C 1.477 177.573 176.094 0.003 0.000 1.017 142 V CA 0.960 63.273 62.300 0.022 0.000 1.062 142 V CB 0.268 32.130 31.823 0.064 0.000 0.997 142 V HN 0.895 nan 8.190 nan 0.000 0.476 143 S N 3.137 118.781 115.700 -0.093 0.000 2.503 143 S HA 0.525 4.995 4.470 0.000 0.000 0.217 143 S C 0.611 175.212 174.600 0.003 0.000 0.999 143 S CA 0.323 58.491 58.200 -0.054 0.000 0.914 143 S CB 0.404 63.512 63.200 -0.154 0.000 0.782 143 S HN 1.168 nan 8.310 nan 0.000 0.520 144 A N -0.306 122.513 122.820 -0.000 0.000 2.612 144 A HA 0.752 5.072 4.320 0.000 0.000 0.293 144 A C 0.269 177.862 177.584 0.016 0.000 1.075 144 A CA -0.250 51.793 52.037 0.010 0.000 0.680 144 A CB 0.528 19.530 19.000 0.002 0.000 1.279 144 A HN 1.676 nan 8.150 nan 0.000 0.411 145 G N 0.132 108.943 108.800 0.019 0.000 2.760 145 G HA2 0.250 4.210 3.960 0.000 0.000 0.246 145 G HA3 0.250 4.210 3.960 0.000 0.000 0.246 145 G C -0.281 174.636 174.900 0.028 0.000 1.359 145 G CA 0.099 45.212 45.100 0.022 0.000 0.861 145 G HN 1.760 nan 8.290 nan 0.000 0.541 146 K N 0.490 120.908 120.400 0.030 0.000 2.349 146 K HA 0.338 4.658 4.320 0.000 0.000 0.288 146 K C 0.593 177.218 176.600 0.041 0.000 1.058 146 K CA -0.285 56.022 56.287 0.034 0.000 0.953 146 K CB 0.463 32.983 32.500 0.033 0.000 0.997 146 K HN 0.642 nan 8.250 nan 0.000 0.477 147 N N 6.194 124.921 118.700 0.044 0.000 2.431 147 N HA 0.061 4.801 4.740 0.000 0.000 0.265 147 N C -1.892 173.649 175.510 0.053 0.000 1.184 147 N CA -1.799 51.282 53.050 0.052 0.000 0.943 147 N CB 1.048 39.568 38.487 0.054 0.000 1.080 147 N HN 0.454 nan 8.380 nan 0.000 0.477 148 P HA -0.017 nan 4.420 nan 0.000 0.217 148 P C 0.446 177.782 177.300 0.060 0.000 1.151 148 P CA 0.642 63.779 63.100 0.062 0.000 0.828 148 P CB 0.166 31.910 31.700 0.073 0.000 0.788 149 I N 0.423 121.033 120.570 0.065 0.000 3.085 149 I HA -0.060 4.110 4.170 0.000 0.000 0.302 149 I C 1.635 177.781 176.117 0.049 0.000 1.234 149 I CA 1.605 62.943 61.300 0.063 0.000 1.396 149 I CB -0.866 37.172 38.000 0.064 0.000 1.385 149 I HN 0.266 nan 8.210 nan 0.000 0.533 150 G N 4.983 113.810 108.800 0.045 0.000 2.253 150 G HA2 -0.199 3.761 3.960 0.000 0.000 0.209 150 G HA3 -0.199 3.761 3.960 0.000 0.000 0.209 150 G C 0.149 175.066 174.900 0.029 0.000 0.997 150 G CA -0.662 44.458 45.100 0.033 0.000 0.640 150 G HN 0.435 nan 8.290 nan 0.000 0.496 151 L N 2.725 123.969 121.223 0.034 0.000 2.397 151 L HA 0.407 4.747 4.340 0.000 0.000 0.271 151 L C -1.676 175.208 176.870 0.023 0.000 1.148 151 L CA -1.931 52.928 54.840 0.031 0.000 0.825 151 L CB 0.705 42.788 42.059 0.040 0.000 1.117 151 L HN -0.028 nan 8.230 nan 0.000 0.456 152 P HA 0.074 nan 4.420 nan 0.000 0.271 152 P C -0.751 176.544 177.300 -0.009 0.000 1.218 152 P CA -0.245 62.849 63.100 -0.009 0.000 0.780 152 P CB 0.808 32.500 31.700 -0.014 0.000 0.901 153 V N 4.034 123.917 119.914 -0.051 0.000 2.383 153 V HA 0.335 4.455 4.120 0.000 0.000 0.275 153 V C 0.813 176.824 176.094 -0.138 0.000 1.036 153 V CA -0.387 61.877 62.300 -0.060 0.000 0.889 153 V CB 0.570 32.352 31.823 -0.069 0.000 0.985 153 V HN 0.471 nan 8.190 nan 0.000 0.459 154 R N 2.955 123.415 120.500 -0.067 0.000 2.460 154 R HA 0.652 4.992 4.340 0.000 0.000 0.303 154 R C 0.295 176.504 176.300 -0.151 0.000 0.968 154 R CA -0.277 55.775 56.100 -0.082 0.000 0.889 154 R CB 1.589 31.922 30.300 0.054 0.000 1.123 154 R HN 0.875 nan 8.270 nan 0.000 0.455 155 G N 0.837 109.575 108.800 -0.104 0.000 2.502 155 G HA2 0.163 4.123 3.960 0.000 0.000 0.305 155 G HA3 0.163 4.123 3.960 0.000 0.000 0.305 155 G C 1.073 175.931 174.900 -0.070 0.000 1.190 155 G CA -0.548 44.569 45.100 0.027 0.000 0.933 155 G HN 0.998 nan 8.290 nan 0.000 0.503 156 C N -0.336 118.950 119.300 -0.023 0.000 2.409 156 C HA -0.056 4.404 4.460 0.000 0.000 0.284 156 C C 1.718 176.765 174.990 0.094 0.000 1.354 156 C CA 0.971 60.020 59.018 0.052 0.000 1.787 156 C CB -0.836 26.942 27.740 0.062 0.000 1.900 156 C HN 0.675 nan 8.230 nan 0.000 0.520 157 D N 0.770 121.213 120.400 0.073 0.000 2.336 157 D HA 0.030 4.670 4.640 0.000 0.000 0.229 157 D C 1.139 177.477 176.300 0.063 0.000 1.061 157 D CA 0.017 54.056 54.000 0.065 0.000 0.875 157 D CB -0.748 40.086 40.800 0.056 0.000 0.904 157 D HN 0.690 nan 8.370 nan 0.000 0.525 158 L N -1.201 120.073 121.223 0.084 0.000 4.089 158 L HA -0.250 4.090 4.340 0.000 0.000 0.408 158 L C -0.090 176.807 176.870 0.045 0.000 1.184 158 L CA 0.453 55.349 54.840 0.093 0.000 0.947 158 L CB -1.762 40.347 42.059 0.084 0.000 2.066 158 L HN 0.147 nan 8.230 nan 0.000 0.851 159 E N 0.442 120.650 120.200 0.015 0.000 2.227 159 E HA 0.600 4.950 4.350 0.000 0.000 0.268 159 E C -0.027 176.533 176.600 -0.067 0.000 0.907 159 E CA -0.673 55.717 56.400 -0.016 0.000 0.786 159 E CB 1.386 31.078 29.700 -0.012 0.000 1.191 159 E HN 0.188 nan 8.360 nan 0.000 0.411 160 I N 3.239 123.764 120.570 -0.074 0.000 2.588 160 I HA 0.141 4.311 4.170 0.000 0.000 0.283 160 I C 0.587 176.586 176.117 -0.197 0.000 1.119 160 I CA 0.312 61.539 61.300 -0.121 0.000 1.419 160 I CB 1.262 39.216 38.000 -0.076 0.000 1.394 160 I HN 0.737 nan 8.210 nan 0.000 0.562 161 A N 4.806 127.422 122.820 -0.340 0.000 2.127 161 A HA 0.605 4.925 4.320 0.000 0.000 0.204 161 A C 0.777 178.151 177.584 -0.351 0.000 1.243 161 A CA 0.633 52.370 52.037 -0.499 0.000 0.887 161 A CB 0.486 18.713 19.000 -1.288 0.000 0.933 161 A HN 0.856 nan 8.150 nan 0.000 0.479 162 G N -0.480 108.162 108.800 -0.264 0.000 2.428 162 G HA2 0.473 4.433 3.960 0.000 0.000 0.305 162 G HA3 0.473 4.433 3.960 0.000 0.000 0.305 162 G C -1.516 173.336 174.900 -0.079 0.000 1.260 162 G CA -0.064 44.956 45.100 -0.135 0.000 0.853 162 G HN 0.647 nan 8.290 nan 0.000 0.480 163 K N -1.508 118.874 120.400 -0.030 0.000 2.480 163 K HA 0.774 5.094 4.320 0.000 0.000 0.258 163 K C -1.286 175.332 176.600 0.029 0.000 0.990 163 K CA -0.942 55.345 56.287 -0.001 0.000 0.857 163 K CB 2.341 34.842 32.500 0.002 0.000 1.384 163 K HN 0.403 nan 8.250 nan 0.000 0.446 164 V N 2.545 122.484 119.914 0.042 0.000 2.368 164 V HA 0.120 4.241 4.120 0.000 0.000 0.266 164 V C 0.613 176.746 176.094 0.066 0.000 1.045 164 V CA -0.498 61.842 62.300 0.067 0.000 0.899 164 V CB 0.750 32.615 31.823 0.071 0.000 1.006 164 V HN 0.723 nan 8.190 nan 0.000 0.470 165 V N -0.210 119.751 119.914 0.079 0.000 3.427 165 V HA 0.574 4.694 4.120 0.000 0.000 0.305 165 V C 0.020 176.169 176.094 0.092 0.000 1.412 165 V CA 0.122 62.465 62.300 0.073 0.000 1.086 165 V CB 0.129 31.991 31.823 0.064 0.000 0.964 165 V HN 0.786 nan 8.190 nan 0.000 0.439 166 D N -0.787 119.688 120.400 0.125 0.000 2.997 166 D HA 0.368 5.009 4.640 0.000 0.000 0.276 166 D C -1.716 174.716 176.300 0.219 0.000 1.141 166 D CA -0.367 53.718 54.000 0.143 0.000 0.727 166 D CB 1.441 42.319 40.800 0.130 0.000 1.306 166 D HN 0.132 nan 8.370 nan 0.000 0.439 167 I N 1.793 122.478 120.570 0.192 0.000 2.382 167 I HA 0.332 4.502 4.170 0.000 0.000 0.286 167 I C -0.563 175.707 176.117 0.255 0.000 1.002 167 I CA -0.642 60.801 61.300 0.237 0.000 1.135 167 I CB 1.113 39.205 38.000 0.154 0.000 1.288 167 I HN 0.209 nan 8.210 nan 0.000 0.448 168 W N 7.587 128.942 121.300 0.092 0.000 2.437 168 W HA 0.395 5.055 4.660 -0.000 0.000 0.312 168 W C 0.180 176.751 176.519 0.088 0.000 1.242 168 W CA -0.523 56.875 57.345 0.088 0.000 1.340 168 W CB 0.726 30.277 29.460 0.152 0.000 1.327 168 W HN 0.173 nan 8.180 nan 0.000 0.476 169 V N 1.136 121.119 119.914 0.115 0.000 2.713 169 V HA 0.436 4.556 4.120 0.000 0.000 0.307 169 V C -0.114 175.984 176.094 0.006 0.000 1.052 169 V CA -0.944 61.380 62.300 0.040 0.000 0.967 169 V CB 2.009 33.776 31.823 -0.092 0.000 1.019 169 V HN 0.435 nan 8.190 nan 0.000 0.459 170 D N 3.166 123.589 120.400 0.039 0.000 2.411 170 D HA 0.226 4.866 4.640 0.000 0.000 0.225 170 D C 1.130 177.441 176.300 0.019 0.000 1.156 170 D CA -0.351 53.675 54.000 0.043 0.000 0.874 170 D CB 1.173 42.012 40.800 0.065 0.000 1.034 170 D HN 0.510 nan 8.370 nan 0.000 0.502 171 I N 5.493 126.027 120.570 -0.061 0.000 2.142 171 I HA -0.175 3.995 4.170 0.000 0.000 0.240 171 I C -0.599 175.620 176.117 0.169 0.000 1.078 171 I CA 0.988 62.261 61.300 -0.045 0.000 1.343 171 I CB -2.294 35.640 38.000 -0.110 0.000 1.046 171 I HN 0.412 nan 8.210 nan 0.000 0.405 172 P HA -0.144 nan 4.420 nan 0.000 0.218 172 P C 1.235 178.601 177.300 0.110 0.000 1.148 172 P CA 1.495 64.667 63.100 0.120 0.000 0.822 172 P CB -0.071 31.680 31.700 0.086 0.000 0.784 173 E N -1.087 119.174 120.200 0.101 0.000 2.476 173 E HA 0.054 4.404 4.350 0.000 0.000 0.199 173 E C -0.101 176.558 176.600 0.099 0.000 1.021 173 E CA -0.130 56.318 56.400 0.080 0.000 0.907 173 E CB -0.023 29.709 29.700 0.055 0.000 0.974 173 E HN 0.246 nan 8.360 nan 0.000 0.489 174 Q N 0.390 120.293 119.800 0.171 0.000 2.447 174 Q HA -0.205 4.135 4.340 0.000 0.000 0.348 174 Q C -0.547 175.535 176.000 0.137 0.000 1.421 174 Q CA 0.701 56.645 55.803 0.235 0.000 0.978 174 Q CB -1.479 27.338 28.738 0.132 0.000 1.191 174 Q HN 0.342 nan 8.270 nan 0.000 0.371 175 M N -0.120 119.554 119.600 0.124 0.000 2.386 175 M HA 0.614 5.094 4.480 0.000 0.000 0.293 175 M C -1.114 175.230 176.300 0.073 0.000 1.120 175 M CA -0.396 54.948 55.300 0.073 0.000 0.909 175 M CB 1.853 34.480 32.600 0.045 0.000 1.661 175 M HN 0.243 nan 8.290 nan 0.000 0.452 176 A N 4.553 127.409 122.820 0.060 0.000 2.347 176 A HA 0.434 4.755 4.320 0.000 0.000 0.287 176 A C 0.433 178.025 177.584 0.015 0.000 1.199 176 A CA -0.374 51.703 52.037 0.068 0.000 0.851 176 A CB 0.309 19.350 19.000 0.068 0.000 1.118 176 A HN 1.039 nan 8.150 nan 0.000 0.525 177 R N 1.272 121.785 120.500 0.022 0.000 2.121 177 R HA 0.236 4.576 4.340 0.000 0.000 0.206 177 R C -0.789 175.258 176.300 -0.421 0.000 1.094 177 R CA 0.992 56.971 56.100 -0.200 0.000 1.055 177 R CB 0.161 30.374 30.300 -0.144 0.000 0.964 177 R HN 0.695 nan 8.270 nan 0.000 0.473 178 F N 0.050 120.044 119.950 0.073 0.000 2.601 178 F HA 0.428 4.955 4.527 0.000 0.000 0.309 178 F C -0.336 175.503 175.800 0.065 0.000 1.089 178 F CA -0.864 57.144 58.000 0.013 0.000 0.940 178 F CB 1.457 40.377 39.000 -0.133 0.000 1.273 178 F HN -0.289 nan 8.300 nan 0.000 0.450 179 L N 1.917 123.283 121.223 0.237 0.000 2.264 179 L HA 0.363 4.703 4.340 0.000 0.000 0.289 179 L C -0.046 176.905 176.870 0.135 0.000 1.044 179 L CA -0.436 54.516 54.840 0.187 0.000 0.807 179 L CB 1.460 43.603 42.059 0.140 0.000 1.192 179 L HN 0.681 nan 8.230 nan 0.000 0.425 180 E N 3.490 123.790 120.200 0.168 0.000 2.105 180 E HA 0.315 4.665 4.350 0.000 0.000 0.285 180 E C -1.281 175.382 176.600 0.106 0.000 1.055 180 E CA -0.517 55.946 56.400 0.106 0.000 0.843 180 E CB 1.123 31.008 29.700 0.310 0.000 1.067 180 E HN 0.300 nan 8.360 nan 0.000 0.398 181 V N 4.852 124.809 119.914 0.072 0.000 2.435 181 V HA 0.205 4.325 4.120 0.000 0.000 0.290 181 V C 0.024 176.149 176.094 0.052 0.000 1.030 181 V CA -0.665 61.680 62.300 0.075 0.000 0.881 181 V CB 1.605 33.498 31.823 0.116 0.000 0.983 181 V HN 0.738 nan 8.190 nan 0.000 0.445 182 E N 4.210 124.431 120.200 0.036 0.000 2.146 182 E HA 0.454 4.804 4.350 0.000 0.000 0.282 182 E C -0.920 175.678 176.600 -0.003 0.000 0.989 182 E CA -0.372 56.039 56.400 0.019 0.000 0.799 182 E CB 1.032 30.742 29.700 0.018 0.000 1.088 182 E HN 0.530 nan 8.360 nan 0.000 0.397 183 L N 3.519 124.741 121.223 -0.002 0.000 2.454 183 L HA 0.222 4.562 4.340 0.000 0.000 0.256 183 L C 1.699 178.557 176.870 -0.021 0.000 1.136 183 L CA -0.285 54.544 54.840 -0.018 0.000 0.804 183 L CB 0.480 42.541 42.059 0.004 0.000 1.181 183 L HN 0.549 nan 8.230 nan 0.000 0.469 184 K N 0.623 121.005 120.400 -0.029 0.000 2.211 184 K HA -0.196 4.124 4.320 0.000 0.000 0.204 184 K C 1.119 177.711 176.600 -0.013 0.000 1.047 184 K CA 1.946 58.218 56.287 -0.024 0.000 0.935 184 K CB -0.021 32.464 32.500 -0.026 0.000 0.728 184 K HN 0.746 nan 8.250 nan 0.000 0.452 185 D N -1.479 118.915 120.400 -0.009 0.000 2.339 185 D HA 0.091 4.731 4.640 0.000 0.000 0.217 185 D C 1.080 177.377 176.300 -0.005 0.000 1.050 185 D CA 0.601 54.597 54.000 -0.007 0.000 0.856 185 D CB 0.238 41.035 40.800 -0.006 0.000 0.922 185 D HN 0.377 nan 8.370 nan 0.000 0.518 186 G N 0.117 108.914 108.800 -0.005 0.000 2.175 186 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 186 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 186 G C 0.402 175.302 174.900 0.000 0.000 0.982 186 G CA 0.405 45.504 45.100 -0.001 0.000 0.641 186 G HN 0.822 nan 8.290 nan 0.000 0.527 187 S N -0.136 115.562 115.700 -0.002 0.000 2.652 187 S HA 0.816 5.286 4.470 0.000 0.000 0.270 187 S C 0.167 174.767 174.600 0.000 0.000 1.243 187 S CA 0.657 58.854 58.200 -0.005 0.000 0.999 187 S CB 2.045 65.237 63.200 -0.014 0.000 0.973 187 S HN 1.596 nan 8.310 nan 0.000 0.544 188 T N -0.720 113.832 114.554 -0.003 0.000 2.916 188 T HA 0.770 5.120 4.350 0.000 0.000 0.292 188 T C -0.835 173.842 174.700 -0.038 0.000 1.055 188 T CA -1.131 60.969 62.100 0.001 0.000 1.009 188 T CB 1.309 70.192 68.868 0.025 0.000 1.118 188 T HN 0.661 nan 8.240 nan 0.000 0.497 189 R N 0.899 121.376 120.500 -0.038 0.000 2.837 189 R HA 0.566 4.906 4.340 0.000 0.000 0.271 189 R C -0.794 175.419 176.300 -0.144 0.000 0.993 189 R CA -0.954 55.085 56.100 -0.101 0.000 0.931 189 R CB 1.884 32.155 30.300 -0.048 0.000 1.206 189 R HN 0.654 nan 8.270 nan 0.000 0.474 190 L N 2.185 123.245 121.223 -0.271 0.000 2.343 190 L HA 0.527 4.867 4.340 0.000 0.000 0.275 190 L C -0.140 176.682 176.870 -0.079 0.000 1.056 190 L CA -0.727 53.912 54.840 -0.334 0.000 0.804 190 L CB 0.887 42.463 42.059 -0.805 0.000 1.203 190 L HN 0.265 nan 8.230 nan 0.000 0.440 191 L N 4.338 125.611 121.223 0.083 0.000 2.376 191 L HA 0.414 4.754 4.340 0.000 0.000 0.275 191 L C -2.294 174.711 176.870 0.226 0.000 0.987 191 L CA -1.833 53.087 54.840 0.134 0.000 0.828 191 L CB 2.733 44.862 42.059 0.117 0.000 1.249 191 L HN 0.276 nan 8.230 nan 0.000 0.409 192 P HA 0.021 nan 4.420 nan 0.000 0.268 192 P C 0.508 177.764 177.300 -0.074 0.000 1.204 192 P CA -0.375 62.686 63.100 -0.066 0.000 0.768 192 P CB 0.756 32.406 31.700 -0.083 0.000 0.842 193 M N 3.099 122.603 119.600 -0.160 0.000 2.202 193 M HA -0.182 4.298 4.480 0.000 0.000 0.262 193 M C 1.414 177.683 176.300 -0.052 0.000 1.063 193 M CA 1.998 57.255 55.300 -0.073 0.000 1.097 193 M CB -1.146 31.395 32.600 -0.099 0.000 1.382 193 M HN 0.302 nan 8.290 nan 0.000 0.413 194 Q N -1.492 118.258 119.800 -0.084 0.000 2.472 194 Q HA 0.106 4.446 4.340 0.000 0.000 0.208 194 Q C 0.628 176.612 176.000 -0.026 0.000 0.958 194 Q CA 0.736 56.507 55.803 -0.054 0.000 0.932 194 Q CB 0.074 28.769 28.738 -0.072 0.000 1.007 194 Q HN 0.380 nan 8.270 nan 0.000 0.508 195 M N 0.149 119.739 119.600 -0.017 0.000 2.596 195 M HA 0.269 4.749 4.480 0.000 0.000 0.364 195 M C -0.574 175.740 176.300 0.023 0.000 1.158 195 M CA -0.075 55.225 55.300 -0.000 0.000 0.940 195 M CB 0.708 33.302 32.600 -0.010 0.000 1.388 195 M HN -0.075 nan 8.290 nan 0.000 0.522 196 V N -2.205 117.730 119.914 0.036 0.000 2.925 196 V HA 0.609 4.729 4.120 0.000 0.000 0.311 196 V C -0.686 175.451 176.094 0.072 0.000 1.104 196 V CA -0.980 61.360 62.300 0.066 0.000 0.954 196 V CB 3.027 34.895 31.823 0.075 0.000 1.022 196 V HN 0.180 nan 8.190 nan 0.000 0.427 197 K N 2.667 123.129 120.400 0.104 0.000 2.281 197 K HA 0.609 4.929 4.320 0.000 0.000 0.272 197 K C -0.978 175.678 176.600 0.094 0.000 1.048 197 K CA -0.561 55.781 56.287 0.092 0.000 0.898 197 K CB 1.763 34.325 32.500 0.102 0.000 1.128 197 K HN 0.757 nan 8.250 nan 0.000 0.460 198 V N 5.179 125.134 119.914 0.068 0.000 2.439 198 V HA 0.070 4.190 4.120 0.000 0.000 0.271 198 V C 0.457 176.583 176.094 0.053 0.000 1.040 198 V CA -0.127 62.211 62.300 0.063 0.000 1.002 198 V CB 0.787 32.642 31.823 0.053 0.000 1.000 198 V HN 0.769 nan 8.190 nan 0.000 0.477 199 Q N 2.475 122.308 119.800 0.055 0.000 2.527 199 Q HA 0.347 4.687 4.340 0.000 0.000 0.220 199 Q C 1.314 177.334 176.000 0.034 0.000 1.014 199 Q CA -0.122 55.705 55.803 0.040 0.000 0.978 199 Q CB 1.279 30.041 28.738 0.040 0.000 1.245 199 Q HN 0.798 nan 8.270 nan 0.000 0.513 200 S N -0.082 115.634 115.700 0.026 0.000 2.436 200 S HA -0.098 4.372 4.470 0.000 0.000 0.228 200 S C 0.926 175.541 174.600 0.025 0.000 1.014 200 S CA 1.350 59.563 58.200 0.023 0.000 0.950 200 S CB -0.176 63.034 63.200 0.017 0.000 0.784 200 S HN 0.717 nan 8.310 nan 0.000 0.504 201 N N 1.151 119.867 118.700 0.026 0.000 2.143 201 N HA 0.156 4.896 4.740 0.000 0.000 0.222 201 N C -0.014 175.515 175.510 0.032 0.000 1.264 201 N CA -0.487 52.578 53.050 0.026 0.000 0.897 201 N CB 0.277 38.776 38.487 0.020 0.000 1.092 201 N HN 0.710 nan 8.380 nan 0.000 0.516 202 R N -1.604 118.921 120.500 0.042 0.000 2.728 202 R HA 0.601 4.941 4.340 0.000 0.000 0.274 202 R C -2.156 174.187 176.300 0.072 0.000 1.030 202 R CA -0.867 55.264 56.100 0.053 0.000 0.876 202 R CB 0.745 31.083 30.300 0.063 0.000 1.259 202 R HN -0.195 nan 8.270 nan 0.000 0.468 203 V N 1.652 121.614 119.914 0.079 0.000 2.378 203 V HA 0.319 4.440 4.120 0.000 0.000 0.288 203 V C -0.942 175.230 176.094 0.130 0.000 1.016 203 V CA -0.645 61.715 62.300 0.100 0.000 0.840 203 V CB 1.038 32.913 31.823 0.087 0.000 0.994 203 V HN 0.744 nan 8.190 nan 0.000 0.431 204 H N 3.850 122.957 119.070 0.061 0.000 2.467 204 H HA 0.672 5.228 4.556 0.000 0.000 0.326 204 H C -0.893 174.492 175.328 0.094 0.000 1.094 204 H CA -0.371 55.720 56.048 0.071 0.000 1.253 204 H CB 1.695 31.487 29.762 0.050 0.000 1.439 204 H HN 0.405 nan 8.280 nan 0.000 0.479 205 V N 6.644 126.392 119.914 -0.278 0.000 2.326 205 V HA 0.076 4.196 4.120 0.000 0.000 0.281 205 V C 1.058 177.041 176.094 -0.185 0.000 1.015 205 V CA -0.615 61.633 62.300 -0.087 0.000 0.823 205 V CB 1.106 32.995 31.823 0.109 0.000 1.009 205 V HN 0.939 nan 8.190 nan 0.000 0.436 206 N N 3.699 122.390 118.700 -0.015 0.000 2.300 206 N HA -0.100 4.640 4.740 0.000 0.000 0.179 206 N C 1.825 177.341 175.510 0.011 0.000 1.016 206 N CA 1.256 54.340 53.050 0.057 0.000 0.876 206 N CB 0.405 38.974 38.487 0.136 0.000 0.979 206 N HN 0.756 nan 8.380 nan 0.000 0.432 207 A N 1.151 123.959 122.820 -0.021 0.000 1.930 207 A HA 0.082 4.402 4.320 0.000 0.000 0.217 207 A C 1.070 178.609 177.584 -0.074 0.000 1.175 207 A CA 0.709 52.715 52.037 -0.052 0.000 0.627 207 A CB -0.117 18.840 19.000 -0.072 0.000 0.815 207 A HN 0.221 nan 8.150 nan 0.000 0.443 208 L N 0.817 121.981 121.223 -0.098 0.000 2.329 208 L HA 0.366 4.706 4.340 0.000 0.000 0.279 208 L C 0.113 177.040 176.870 0.095 0.000 1.014 208 L CA -0.760 54.016 54.840 -0.106 0.000 0.814 208 L CB 2.032 43.822 42.059 -0.449 0.000 1.257 208 L HN 0.295 nan 8.230 nan 0.000 0.424 209 S N -0.219 115.557 115.700 0.127 0.000 2.601 209 S HA 0.139 4.609 4.470 0.000 0.000 0.271 209 S C 1.215 176.017 174.600 0.337 0.000 1.305 209 S CA -0.214 58.095 58.200 0.182 0.000 1.022 209 S CB 1.585 64.849 63.200 0.108 0.000 0.940 209 S HN 0.772 nan 8.310 nan 0.000 0.525 210 S N 1.178 117.018 115.700 0.233 0.000 2.381 210 S HA -0.308 4.162 4.470 0.000 0.000 0.230 210 S C 1.421 176.161 174.600 0.234 0.000 1.052 210 S CA 1.696 59.968 58.200 0.121 0.000 1.068 210 S CB -1.185 61.994 63.200 -0.034 0.000 0.918 210 S HN 0.937 nan 8.310 nan 0.000 0.448 211 D N 1.380 121.883 120.400 0.172 0.000 2.378 211 D HA -0.070 4.570 4.640 0.000 0.000 0.222 211 D C 1.543 177.955 176.300 0.187 0.000 0.980 211 D CA 0.608 54.693 54.000 0.142 0.000 0.907 211 D CB -0.286 40.570 40.800 0.093 0.000 0.899 211 D HN 0.520 nan 8.370 nan 0.000 0.527 212 L N -1.238 120.144 121.223 0.265 0.000 2.693 212 L HA 0.186 4.526 4.340 0.000 0.000 0.235 212 L C 1.507 178.535 176.870 0.263 0.000 1.127 212 L CA -0.326 54.656 54.840 0.236 0.000 0.914 212 L CB -0.032 42.120 42.059 0.154 0.000 1.193 212 L HN -0.194 nan 8.230 nan 0.000 0.502 213 F N 0.718 120.722 119.950 0.090 0.000 2.234 213 F HA -0.162 4.365 4.527 0.000 0.000 0.299 213 F C 2.543 178.336 175.800 -0.011 0.000 1.087 213 F CA 1.240 59.272 58.000 0.054 0.000 1.340 213 F CB -0.514 38.499 39.000 0.021 0.000 1.031 213 F HN 0.072 nan 8.300 nan 0.000 0.500 214 A N -0.005 122.921 122.820 0.177 0.000 1.972 214 A HA -0.047 4.273 4.320 0.000 0.000 0.219 214 A C 2.542 180.100 177.584 -0.044 0.000 1.169 214 A CA 1.624 53.693 52.037 0.054 0.000 0.635 214 A CB -1.513 17.518 19.000 0.053 0.000 0.810 214 A HN 0.387 nan 8.150 nan 0.000 0.446 215 G N -0.276 108.498 108.800 -0.042 0.000 2.484 215 G HA2 0.082 4.042 3.960 0.000 0.000 0.218 215 G HA3 0.082 4.042 3.960 0.000 0.000 0.218 215 G C 0.699 175.183 174.900 -0.694 0.000 1.130 215 G CA 0.105 45.100 45.100 -0.174 0.000 0.784 215 G HN 0.492 nan 8.290 nan 0.000 0.543 216 I N 2.927 123.059 120.570 -0.730 0.000 2.828 216 I HA 0.026 4.196 4.170 0.000 0.000 0.292 216 I C -1.766 174.028 176.117 -0.538 0.000 1.206 216 I CA -1.342 59.454 61.300 -0.841 0.000 1.420 216 I CB 0.522 38.301 38.000 -0.367 0.000 1.368 216 I HN 0.003 nan 8.210 nan 0.000 0.556 217 P HA 0.013 nan 4.420 nan 0.000 0.266 217 P C -0.259 176.871 177.300 -0.284 0.000 1.195 217 P CA -0.118 62.772 63.100 -0.350 0.000 0.768 217 P CB 0.242 31.734 31.700 -0.346 0.000 0.838 218 T N 0.286 114.703 114.554 -0.229 0.000 2.918 218 T HA 0.659 5.009 4.350 0.000 0.000 0.283 218 T C 0.594 175.178 174.700 -0.194 0.000 1.001 218 T CA -0.905 61.079 62.100 -0.193 0.000 1.041 218 T CB 0.494 69.278 68.868 -0.139 0.000 1.028 218 T HN 0.351 nan 8.240 nan 0.000 0.511 219 I N -0.188 120.271 120.570 -0.184 0.000 2.428 219 I HA 0.430 4.600 4.170 0.000 0.000 0.296 219 I C 1.360 177.418 176.117 -0.097 0.000 0.985 219 I CA -1.283 59.920 61.300 -0.162 0.000 1.260 219 I CB 1.433 39.316 38.000 -0.196 0.000 1.389 219 I HN 0.787 nan 8.210 nan 0.000 0.484 220 K N 2.888 123.241 120.400 -0.079 0.000 2.103 220 K HA -0.015 4.305 4.320 0.000 0.000 0.204 220 K C 0.874 177.459 176.600 -0.025 0.000 1.052 220 K CA 0.869 57.125 56.287 -0.051 0.000 0.945 220 K CB -0.193 32.279 32.500 -0.047 0.000 0.722 220 K HN 0.657 nan 8.250 nan 0.000 0.443 221 S N 1.305 117.001 115.700 -0.007 0.000 2.472 221 S HA 0.313 4.783 4.470 0.000 0.000 0.303 221 S C -2.189 172.448 174.600 0.062 0.000 1.099 221 S CA -1.780 56.432 58.200 0.020 0.000 1.077 221 S CB 1.749 64.963 63.200 0.022 0.000 1.031 221 S HN -0.075 nan 8.310 nan 0.000 0.487 222 P HA 0.082 nan 4.420 nan 0.000 0.234 222 P C 0.688 178.094 177.300 0.178 0.000 1.167 222 P CA 0.757 63.931 63.100 0.124 0.000 0.763 222 P CB -0.253 31.486 31.700 0.065 0.000 0.835 223 T N -4.401 110.208 114.554 0.092 0.000 3.200 223 T HA 0.366 4.716 4.350 0.000 0.000 0.284 223 T C 0.105 174.785 174.700 -0.034 0.000 1.009 223 T CA -0.373 61.676 62.100 -0.085 0.000 0.907 223 T CB 0.254 69.057 68.868 -0.109 0.000 1.120 223 T HN -0.003 nan 8.240 nan 0.000 0.534 224 E N 0.590 120.942 120.200 0.253 0.000 2.390 224 E HA 0.559 4.909 4.350 0.000 0.000 0.280 224 E C -1.641 175.122 176.600 0.270 0.000 0.992 224 E CA -1.080 55.473 56.400 0.256 0.000 0.790 224 E CB 2.971 32.733 29.700 0.104 0.000 1.248 224 E HN 0.175 nan 8.360 nan 0.000 0.447 225 V N -0.688 119.332 119.914 0.177 0.000 2.789 225 V HA 0.689 4.809 4.120 0.000 0.000 0.311 225 V C -0.020 176.072 176.094 -0.004 0.000 1.073 225 V CA -0.959 61.316 62.300 -0.040 0.000 0.921 225 V CB 1.448 33.136 31.823 -0.225 0.000 1.009 225 V HN 0.852 nan 8.190 nan 0.000 0.426 226 T N 0.069 114.597 114.554 -0.043 0.000 2.945 226 T HA 0.643 4.993 4.350 0.000 0.000 0.286 226 T C 1.009 175.700 174.700 -0.015 0.000 1.025 226 T CA -0.759 61.333 62.100 -0.014 0.000 1.039 226 T CB 1.651 70.503 68.868 -0.026 0.000 1.068 226 T HN 0.445 nan 8.240 nan 0.000 0.497 227 L N 0.587 121.817 121.223 0.013 0.000 2.081 227 L HA -0.084 4.256 4.340 0.000 0.000 0.212 227 L C 2.513 179.392 176.870 0.014 0.000 1.080 227 L CA 1.094 55.951 54.840 0.028 0.000 0.754 227 L CB -0.746 41.334 42.059 0.034 0.000 0.893 227 L HN 0.607 nan 8.230 nan 0.000 0.433 228 L N -0.133 121.084 121.223 -0.011 0.000 2.046 228 L HA -0.196 4.144 4.340 0.000 0.000 0.208 228 L C 2.413 179.200 176.870 -0.137 0.000 1.077 228 L CA 1.770 56.583 54.840 -0.046 0.000 0.747 228 L CB -0.327 41.691 42.059 -0.068 0.000 0.896 228 L HN 0.208 nan 8.230 nan 0.000 0.432 229 E N -0.827 119.287 120.200 -0.145 0.000 2.216 229 E HA -0.171 4.179 4.350 0.000 0.000 0.192 229 E C 1.975 178.476 176.600 -0.165 0.000 0.988 229 E CA 0.928 57.206 56.400 -0.204 0.000 0.834 229 E CB -0.080 29.493 29.700 -0.210 0.000 0.772 229 E HN 0.604 nan 8.360 nan 0.000 0.479 230 E N 0.986 121.139 120.200 -0.079 0.000 2.077 230 E HA -0.207 4.143 4.350 0.000 0.000 0.193 230 E C 1.452 178.084 176.600 0.053 0.000 0.989 230 E CA 1.222 57.641 56.400 0.032 0.000 0.800 230 E CB -0.018 29.760 29.700 0.130 0.000 0.746 230 E HN 0.161 nan 8.360 nan 0.000 0.452 231 D N 0.324 120.746 120.400 0.036 0.000 2.123 231 D HA -0.071 4.569 4.640 0.000 0.000 0.200 231 D C 1.667 178.023 176.300 0.092 0.000 0.976 231 D CA 0.943 55.003 54.000 0.101 0.000 0.831 231 D CB 0.141 41.039 40.800 0.163 0.000 0.974 231 D HN -0.028 nan 8.370 nan 0.000 0.469 232 K N -0.269 120.068 120.400 -0.106 0.000 2.211 232 K HA -0.030 4.290 4.320 0.000 0.000 0.203 232 K C 1.958 178.507 176.600 -0.085 0.000 1.050 232 K CA 0.608 56.721 56.287 -0.289 0.000 0.945 232 K CB 0.159 32.261 32.500 -0.664 0.000 0.732 232 K HN 0.243 nan 8.250 nan 0.000 0.451 233 I N 0.121 120.653 120.570 -0.064 0.000 2.270 233 I HA -0.266 3.904 4.170 0.000 0.000 0.239 233 I C 2.324 178.502 176.117 0.101 0.000 1.080 233 I CA 0.645 61.936 61.300 -0.016 0.000 1.383 233 I CB -0.292 37.664 38.000 -0.072 0.000 1.097 233 I HN 0.182 nan 8.210 nan 0.000 0.420 234 C N 1.178 120.548 119.300 0.115 0.000 2.413 234 C HA -0.142 4.318 4.460 0.000 0.000 0.276 234 C C 2.969 178.028 174.990 0.114 0.000 1.236 234 C CA 1.040 60.125 59.018 0.112 0.000 1.735 234 C CB -1.842 25.958 27.740 0.100 0.000 2.031 234 C HN 0.698 nan 8.230 nan 0.000 0.474 235 G N -0.954 107.935 108.800 0.149 0.000 2.514 235 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 235 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 235 G C 1.397 176.404 174.900 0.178 0.000 1.198 235 G CA 1.370 46.580 45.100 0.184 0.000 0.780 235 G HN 0.582 nan 8.290 nan 0.000 0.565 236 Y N 1.047 121.389 120.300 0.069 0.000 2.128 236 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 236 Y C 2.965 178.868 175.900 0.005 0.000 1.154 236 Y CA 2.044 60.168 58.100 0.039 0.000 1.149 236 Y CB -0.377 38.075 38.460 -0.014 0.000 0.976 236 Y HN 0.043 nan 8.280 nan 0.000 0.505 237 V N 0.314 120.313 119.914 0.142 0.000 2.343 237 V HA -0.324 3.796 4.120 0.000 0.000 0.247 237 V C 2.644 178.702 176.094 -0.060 0.000 1.051 237 V CA 1.715 64.019 62.300 0.008 0.000 1.036 237 V CB -1.558 30.286 31.823 0.034 0.000 0.654 237 V HN 0.586 nan 8.190 nan 0.000 0.451 238 A N 0.679 123.489 122.820 -0.017 0.000 1.902 238 A HA -0.112 4.209 4.320 0.000 0.000 0.217 238 A C 2.421 179.971 177.584 -0.056 0.000 1.181 238 A CA 1.916 53.937 52.037 -0.027 0.000 0.623 238 A CB -1.261 17.741 19.000 0.003 0.000 0.818 238 A HN 0.538 nan 8.150 nan 0.000 0.443 239 G N -0.720 108.054 108.800 -0.044 0.000 2.470 239 G HA2 0.033 3.993 3.960 0.000 0.000 0.220 239 G HA3 0.033 3.993 3.960 0.000 0.000 0.220 239 G C 1.422 176.293 174.900 -0.048 0.000 1.121 239 G CA 1.211 46.310 45.100 -0.003 0.000 0.766 239 G HN 0.720 nan 8.290 nan 0.000 0.553 240 G N 1.064 109.784 108.800 -0.133 0.000 2.422 240 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 240 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 240 G C 1.756 176.599 174.900 -0.095 0.000 1.146 240 G CA 0.698 45.721 45.100 -0.128 0.000 0.769 240 G HN 0.440 nan 8.290 nan 0.000 0.547 241 L N -0.452 120.707 121.223 -0.106 0.000 2.021 241 L HA -0.181 4.159 4.340 0.000 0.000 0.215 241 L C 2.871 179.656 176.870 -0.141 0.000 1.074 241 L CA 2.057 56.838 54.840 -0.099 0.000 0.760 241 L CB -0.289 41.715 42.059 -0.092 0.000 0.889 241 L HN 0.374 nan 8.230 nan 0.000 0.433 242 M N -2.132 117.314 119.600 -0.258 0.000 2.429 242 M HA -0.108 4.372 4.480 0.000 0.000 0.265 242 M C 1.909 177.999 176.300 -0.349 0.000 1.120 242 M CA 1.335 56.401 55.300 -0.390 0.000 1.173 242 M CB 0.165 32.339 32.600 -0.709 0.000 1.343 242 M HN 0.040 nan 8.290 nan 0.000 0.464 243 Y N -0.352 119.911 120.300 -0.062 0.000 2.503 243 Y HA 0.352 4.903 4.550 0.000 0.000 0.278 243 Y C 2.377 178.243 175.900 -0.056 0.000 1.111 243 Y CA 0.613 58.677 58.100 -0.060 0.000 1.270 243 Y CB -0.641 37.770 38.460 -0.082 0.000 1.063 243 Y HN 0.325 nan 8.280 nan 0.000 0.548 244 A N -0.006 122.845 122.820 0.053 0.000 2.132 244 A HA 0.237 4.557 4.320 0.000 0.000 0.213 244 A C 2.388 179.986 177.584 0.024 0.000 1.154 244 A CA 0.845 52.899 52.037 0.029 0.000 0.753 244 A CB -0.840 18.158 19.000 -0.003 0.000 0.826 244 A HN 0.306 nan 8.150 nan 0.000 0.469 245 A N 1.476 124.299 122.820 0.006 0.000 1.957 245 A HA -0.243 4.077 4.320 0.000 0.000 0.224 245 A C 0.309 177.902 177.584 0.016 0.000 1.287 245 A CA 2.453 54.489 52.037 -0.000 0.000 0.682 245 A CB -1.942 17.047 19.000 -0.019 0.000 0.833 245 A HN 0.503 nan 8.150 nan 0.000 0.482 246 P HA -0.099 nan 4.420 nan 0.000 0.220 246 P C 0.857 178.174 177.300 0.030 0.000 1.148 246 P CA 1.578 64.694 63.100 0.028 0.000 0.803 246 P CB -0.102 31.617 31.700 0.033 0.000 0.782 247 K N -1.032 119.389 120.400 0.034 0.000 2.400 247 K HA 0.030 4.350 4.320 0.000 0.000 0.194 247 K C 1.200 177.825 176.600 0.041 0.000 1.033 247 K CA 0.034 56.345 56.287 0.039 0.000 1.021 247 K CB -0.033 32.495 32.500 0.047 0.000 0.808 247 K HN -0.011 nan 8.250 nan 0.000 0.505 248 R N 1.691 122.213 120.500 0.037 0.000 2.234 248 R HA 0.052 4.392 4.340 0.000 0.000 0.324 248 R C 0.428 176.752 176.300 0.041 0.000 1.054 248 R CA 0.025 56.151 56.100 0.044 0.000 0.912 248 R CB 0.444 30.765 30.300 0.036 0.000 1.030 248 R HN 0.023 nan 8.270 nan 0.000 0.455 249 K N 2.333 122.763 120.400 0.049 0.000 2.274 249 K HA 0.180 4.501 4.320 0.000 0.000 0.219 249 K C 0.526 177.146 176.600 0.034 0.000 1.058 249 K CA 0.025 56.334 56.287 0.038 0.000 0.920 249 K CB -0.558 31.964 32.500 0.038 0.000 1.124 249 K HN 0.558 nan 8.250 nan 0.000 0.464 250 S N 0.000 115.723 115.700 0.038 0.000 2.498 250 S HA 0.000 4.470 4.470 0.000 0.000 0.327 250 S CA 0.000 58.215 58.200 0.025 0.000 1.107 250 S CB 0.000 63.214 63.200 0.024 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517