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 2wyl_1_E DATA FIRST_RESID 2 DATA SEQUENCE SKVKSITRES WILSTFPEWG SWLNEEIEQE QVAPGTFAXW WLGCTGIWLK DATA SEQUENCE SEGGTNVCVD FWCGTGKQSH GXXXXXXXXX XXXXXXXXKL QPNLRTTPFV DATA SEQUENCE LDPFAIRQID AVLATHDHND HIDVNVAAAV XQNCADDVPF IGPKTCVDLW DATA SEQUENCE IGWGVPKERC IVVKPGDVVK VKDIEIHALD AFDRXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXDDRAVN YLFKTPGGSL YHSGDSHYSN YYAKHGNEHQ IDVALGSYGE DATA SEQUENCE NPRGITDKXT SADXLRXGEA LNAKVVIPFH HDIWSNFQAD PQEIRVLWEX DATA SEQUENCE KKDRLKYGFK PFIWQVGGKF TWPLDKDNFE YHYPRGF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 K N 0.248 120.646 120.400 -0.003 0.000 2.063 3 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 3 K C 1.831 178.427 176.600 -0.007 0.000 1.048 3 K CA 1.700 57.986 56.287 -0.003 0.000 0.928 3 K CB -0.515 31.983 32.500 -0.003 0.000 0.713 3 K HN 0.421 nan 8.250 nan 0.000 0.442 4 V N 1.177 121.083 119.914 -0.012 0.000 2.594 4 V HA -0.226 3.894 4.120 -0.000 0.000 0.253 4 V C 1.911 177.996 176.094 -0.015 0.000 1.069 4 V CA 1.679 63.968 62.300 -0.018 0.000 1.082 4 V CB -0.187 31.624 31.823 -0.020 0.000 0.680 4 V HN 0.206 nan 8.190 nan 0.000 0.469 5 K N -0.403 119.992 120.400 -0.009 0.000 2.352 5 K HA 0.059 4.379 4.320 -0.000 0.000 0.194 5 K C 2.072 178.670 176.600 -0.003 0.000 1.038 5 K CA 0.870 57.153 56.287 -0.007 0.000 1.023 5 K CB 0.203 32.700 32.500 -0.006 0.000 0.840 5 K HN 0.591 nan 8.250 nan 0.000 0.519 6 S N -0.796 114.904 115.700 0.000 0.000 2.497 6 S HA 0.228 4.697 4.470 -0.000 0.000 0.221 6 S C 0.717 175.325 174.600 0.013 0.000 1.037 6 S CA -0.416 57.788 58.200 0.006 0.000 0.920 6 S CB -0.062 63.142 63.200 0.006 0.000 0.800 6 S HN 0.055 nan 8.310 nan 0.000 0.505 7 I N 3.996 124.574 120.570 0.013 0.000 2.598 7 I HA 0.116 4.285 4.170 -0.000 0.000 0.284 7 I C 0.610 176.748 176.117 0.034 0.000 1.140 7 I CA 0.169 61.486 61.300 0.028 0.000 1.420 7 I CB 0.803 38.816 38.000 0.021 0.000 1.387 7 I HN 0.372 nan 8.210 nan 0.000 0.553 8 T N 3.048 117.639 114.554 0.060 0.000 2.940 8 T HA 0.333 4.683 4.350 -0.000 0.000 0.288 8 T C 0.939 175.718 174.700 0.132 0.000 1.033 8 T CA -0.914 61.227 62.100 0.069 0.000 1.033 8 T CB 1.977 70.878 68.868 0.055 0.000 1.079 8 T HN 0.630 nan 8.240 nan 0.000 0.496 9 R N 0.417 120.998 120.500 0.136 0.000 2.103 9 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 9 R C 1.608 178.088 176.300 0.299 0.000 1.142 9 R CA 2.074 58.324 56.100 0.250 0.000 0.960 9 R CB -0.297 30.110 30.300 0.178 0.000 0.858 9 R HN 0.767 nan 8.270 nan 0.000 0.439 10 E N -0.006 120.286 120.200 0.152 0.000 2.107 10 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 10 E C 2.034 178.677 176.600 0.072 0.000 0.982 10 E CA 1.569 58.018 56.400 0.082 0.000 0.809 10 E CB -0.039 29.680 29.700 0.031 0.000 0.756 10 E HN 0.487 nan 8.360 nan 0.000 0.459 11 S N -0.133 115.627 115.700 0.100 0.000 2.368 11 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 11 S C 1.958 176.631 174.600 0.122 0.000 1.029 11 S CA 0.783 59.032 58.200 0.082 0.000 0.988 11 S CB -0.829 62.417 63.200 0.077 0.000 0.838 11 S HN 0.542 nan 8.310 nan 0.000 0.462 12 W N 2.567 123.879 121.300 0.021 0.000 2.335 12 W HA -0.033 4.627 4.660 -0.000 0.000 0.311 12 W C 1.701 178.264 176.519 0.074 0.000 1.213 12 W CA 1.208 58.570 57.345 0.029 0.000 1.274 12 W CB -0.664 28.818 29.460 0.037 0.000 1.148 12 W HN 0.274 nan 8.180 nan 0.000 0.498 13 I N 0.391 120.805 120.570 -0.259 0.000 2.163 13 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 13 I C 2.324 178.368 176.117 -0.122 0.000 1.085 13 I CA 1.269 62.381 61.300 -0.313 0.000 1.347 13 I CB -0.853 37.025 38.000 -0.202 0.000 1.044 13 I HN 0.010 nan 8.210 nan 0.000 0.408 14 L N 0.073 121.237 121.223 -0.098 0.000 2.201 14 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 14 L C 2.466 179.278 176.870 -0.096 0.000 1.105 14 L CA 1.618 56.408 54.840 -0.083 0.000 0.775 14 L CB -0.818 41.203 42.059 -0.062 0.000 0.913 14 L HN 0.126 nan 8.230 nan 0.000 0.440 15 S N -2.091 113.540 115.700 -0.115 0.000 2.496 15 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 15 S C 1.683 176.166 174.600 -0.196 0.000 0.996 15 S CA 1.073 59.209 58.200 -0.107 0.000 0.927 15 S CB 0.075 63.253 63.200 -0.036 0.000 0.774 15 S HN 0.466 nan 8.310 nan 0.000 0.524 16 T N 0.597 114.925 114.554 -0.377 0.000 2.999 16 T HA 0.368 4.718 4.350 -0.000 0.000 0.247 16 T C -0.010 174.254 174.700 -0.727 0.000 1.012 16 T CA 0.204 61.916 62.100 -0.646 0.000 1.048 16 T CB 0.086 68.278 68.868 -1.126 0.000 1.020 16 T HN 0.198 nan 8.240 nan 0.000 0.478 17 F N 2.544 122.325 119.950 -0.282 0.000 2.480 17 F HA 0.528 5.055 4.527 0.000 0.000 0.329 17 F C -2.117 173.565 175.800 -0.197 0.000 1.091 17 F CA -2.680 55.168 58.000 -0.253 0.000 0.972 17 F CB 0.686 39.470 39.000 -0.360 0.000 1.150 17 F HN -0.155 nan 8.300 nan 0.000 0.467 18 P HA 0.140 nan 4.420 nan 0.000 0.272 18 P C -0.094 177.256 177.300 0.084 0.000 1.230 18 P CA -0.127 63.019 63.100 0.076 0.000 0.788 18 P CB 1.129 32.885 31.700 0.094 0.000 0.949 19 E N 0.425 120.717 120.200 0.152 0.000 2.058 19 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 19 E C 1.437 178.168 176.600 0.218 0.000 0.997 19 E CA 1.812 58.285 56.400 0.123 0.000 0.801 19 E CB -0.453 29.379 29.700 0.221 0.000 0.746 19 E HN 0.541 nan 8.360 nan 0.000 0.450 20 W N 0.409 121.697 121.300 -0.020 0.000 2.800 20 W HA 0.268 4.928 4.660 -0.000 0.000 0.249 20 W C 1.524 178.065 176.519 0.037 0.000 1.294 20 W CA 1.049 58.381 57.345 -0.022 0.000 1.402 20 W CB -0.539 28.926 29.460 0.009 0.000 1.126 20 W HN 0.277 nan 8.180 nan 0.000 0.652 21 G N 0.826 109.763 108.800 0.229 0.000 2.565 21 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.295 21 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.295 21 G C 0.990 175.990 174.900 0.167 0.000 1.165 21 G CA 1.644 46.833 45.100 0.148 0.000 0.977 21 G HN 0.554 nan 8.290 nan 0.000 0.546 22 S N -0.528 115.256 115.700 0.140 0.000 2.602 22 S HA 0.198 4.668 4.470 -0.000 0.000 0.240 22 S C 1.393 176.052 174.600 0.099 0.000 0.992 22 S CA 0.793 59.045 58.200 0.087 0.000 0.971 22 S CB -0.047 63.169 63.200 0.025 0.000 0.855 22 S HN 0.899 nan 8.310 nan 0.000 0.481 23 W N 1.612 122.916 121.300 0.007 0.000 2.318 23 W HA -0.169 4.491 4.660 -0.000 0.000 0.313 23 W C 1.366 177.878 176.519 -0.012 0.000 1.221 23 W CA 0.992 58.326 57.345 -0.018 0.000 1.266 23 W CB -0.471 28.951 29.460 -0.063 0.000 1.150 23 W HN 0.502 nan 8.180 nan 0.000 0.496 24 L N 1.694 123.092 121.223 0.291 0.000 2.179 24 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 24 L C 1.947 178.634 176.870 -0.306 0.000 1.096 24 L CA 2.058 56.933 54.840 0.058 0.000 0.779 24 L CB -1.121 41.035 42.059 0.162 0.000 0.922 24 L HN -0.092 nan 8.230 nan 0.000 0.443 25 N N -0.245 118.302 118.700 -0.256 0.000 2.036 25 N HA -0.235 4.505 4.740 -0.000 0.000 0.195 25 N C 1.632 176.932 175.510 -0.350 0.000 1.037 25 N CA 1.979 54.814 53.050 -0.359 0.000 0.855 25 N CB -0.148 38.211 38.487 -0.214 0.000 1.033 25 N HN 0.441 nan 8.380 nan 0.000 0.423 26 E N 0.360 120.396 120.200 -0.274 0.000 2.110 26 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 26 E C 1.799 178.214 176.600 -0.309 0.000 0.988 26 E CA 0.800 57.035 56.400 -0.274 0.000 0.804 26 E CB -0.036 29.493 29.700 -0.284 0.000 0.745 26 E HN 0.445 nan 8.360 nan 0.000 0.458 27 E N 0.774 120.757 120.200 -0.361 0.000 2.072 27 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 27 E C 2.039 178.472 176.600 -0.278 0.000 0.985 27 E CA 0.789 57.023 56.400 -0.276 0.000 0.801 27 E CB 0.028 29.616 29.700 -0.187 0.000 0.750 27 E HN 0.227 nan 8.360 nan 0.000 0.452 28 I N 0.860 121.072 120.570 -0.597 0.000 2.252 28 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 28 I C 2.617 178.511 176.117 -0.372 0.000 1.102 28 I CA 1.197 61.981 61.300 -0.860 0.000 1.385 28 I CB -0.250 36.907 38.000 -1.406 0.000 1.064 28 I HN 0.206 nan 8.210 nan 0.000 0.414 29 E N 0.753 120.766 120.200 -0.313 0.000 2.077 29 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 29 E C 2.037 178.588 176.600 -0.082 0.000 0.989 29 E CA 1.186 57.488 56.400 -0.163 0.000 0.800 29 E CB 0.077 29.681 29.700 -0.161 0.000 0.746 29 E HN 0.528 nan 8.360 nan 0.000 0.452 30 Q N 0.193 119.938 119.800 -0.092 0.000 2.451 30 Q HA -0.043 4.297 4.340 -0.000 0.000 0.206 30 Q C -0.082 175.928 176.000 0.018 0.000 0.947 30 Q CA 0.023 55.799 55.803 -0.045 0.000 0.937 30 Q CB 0.336 29.028 28.738 -0.076 0.000 1.025 30 Q HN 0.045 nan 8.270 nan 0.000 0.511 31 E N 1.947 122.189 120.200 0.069 0.000 2.159 31 E HA -0.040 4.310 4.350 -0.000 0.000 0.272 31 E C -0.823 175.865 176.600 0.146 0.000 1.138 31 E CA 0.242 56.746 56.400 0.174 0.000 0.915 31 E CB 0.261 30.203 29.700 0.403 0.000 1.028 31 E HN 0.043 nan 8.360 nan 0.000 0.423 32 Q N 3.630 123.490 119.800 0.100 0.000 2.402 32 Q HA 0.165 4.505 4.340 -0.000 0.000 0.238 32 Q C -0.665 175.383 176.000 0.081 0.000 1.126 32 Q CA -0.472 55.377 55.803 0.078 0.000 0.904 32 Q CB 0.916 29.682 28.738 0.047 0.000 1.357 32 Q HN 0.374 nan 8.270 nan 0.000 0.491 33 V N 2.741 122.716 119.914 0.102 0.000 2.446 33 V HA 0.114 4.234 4.120 -0.000 0.000 0.276 33 V C 0.613 176.741 176.094 0.058 0.000 1.030 33 V CA -0.331 62.022 62.300 0.089 0.000 1.033 33 V CB 0.382 32.286 31.823 0.135 0.000 0.993 33 V HN 0.742 nan 8.190 nan 0.000 0.477 34 A N 8.488 131.322 122.820 0.024 0.000 2.445 34 A HA 0.480 4.800 4.320 -0.000 0.000 0.242 34 A C -2.173 175.422 177.584 0.017 0.000 1.075 34 A CA -1.073 50.969 52.037 0.008 0.000 0.777 34 A CB -0.263 18.723 19.000 -0.024 0.000 1.013 34 A HN 0.690 nan 8.150 nan 0.000 0.493 35 P HA 0.256 nan 4.420 nan 0.000 0.265 35 P C 0.906 178.215 177.300 0.016 0.000 1.193 35 P CA 1.830 64.947 63.100 0.027 0.000 0.765 35 P CB 0.575 32.287 31.700 0.020 0.000 0.823 36 G N 1.124 109.949 108.800 0.042 0.000 2.136 36 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.242 36 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.242 36 G C 0.190 175.104 174.900 0.024 0.000 0.989 36 G CA 0.322 45.444 45.100 0.037 0.000 0.682 36 G HN 0.873 nan 8.290 nan 0.000 0.522 37 T N -1.939 112.646 114.554 0.052 0.000 2.838 37 T HA 0.851 5.201 4.350 -0.000 0.000 0.292 37 T C -0.550 174.261 174.700 0.185 0.000 1.113 37 T CA -0.383 61.727 62.100 0.017 0.000 1.008 37 T CB 2.670 71.471 68.868 -0.110 0.000 1.259 37 T HN 1.614 nan 8.240 nan 0.000 0.520 38 F N -0.713 119.315 119.950 0.131 0.000 2.613 38 F HA 0.934 5.461 4.527 -0.000 0.000 0.310 38 F C -0.503 175.328 175.800 0.050 0.000 1.085 38 F CA -1.414 56.651 58.000 0.107 0.000 0.945 38 F CB 1.010 40.088 39.000 0.131 0.000 1.298 38 F HN 0.942 nan 8.300 nan 0.000 0.455 42 W N 5.185 126.187 121.300 -0.496 0.000 2.387 42 W HA 0.475 5.135 4.660 -0.000 0.000 0.310 42 W C 0.053 176.393 176.519 -0.298 0.000 1.181 42 W CA -0.720 56.256 57.345 -0.616 0.000 1.333 42 W CB 0.310 28.956 29.460 -1.356 0.000 1.286 42 W HN 0.346 nan 8.180 nan 0.000 0.455 43 L N 6.546 127.811 121.223 0.070 0.000 2.628 43 L HA 0.362 4.702 4.340 -0.000 0.000 0.229 43 L C 1.141 177.862 176.870 -0.248 0.000 1.137 43 L CA 0.386 55.170 54.840 -0.093 0.000 0.909 43 L CB -0.970 41.099 42.059 0.017 0.000 1.137 43 L HN 0.666 nan 8.230 nan 0.000 0.470 44 G N -1.493 106.959 108.800 -0.580 0.000 2.650 44 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 44 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 44 G C -0.011 174.723 174.900 -0.277 0.000 1.205 44 G CA -0.773 43.917 45.100 -0.682 0.000 0.781 44 G HN 0.139 nan 8.290 nan 0.000 0.648 45 C N -0.630 118.483 119.300 -0.311 0.000 2.297 45 C HA -0.316 4.144 4.460 -0.000 0.000 0.129 45 C C 2.782 177.591 174.990 -0.302 0.000 0.960 45 C CA 3.778 62.565 59.018 -0.385 0.000 0.971 45 C CB -1.176 26.222 27.740 -0.570 0.000 3.216 45 C HN 2.811 nan 8.230 nan 0.000 1.035 46 T N 0.156 114.403 114.554 -0.513 0.000 3.092 46 T HA 0.453 4.803 4.350 -0.000 0.000 0.258 46 T C 0.564 175.321 174.700 0.096 0.000 1.031 46 T CA 1.056 62.746 62.100 -0.683 0.000 0.925 46 T CB -0.158 68.410 68.868 -0.501 0.000 1.036 46 T HN 1.765 nan 8.240 nan 0.000 0.544 47 G N 2.305 111.225 108.800 0.200 0.000 2.335 47 G HA2 0.496 4.456 3.960 -0.000 0.000 0.268 47 G HA3 0.496 4.456 3.960 -0.000 0.000 0.268 47 G C -0.493 174.672 174.900 0.442 0.000 1.228 47 G CA -0.293 45.019 45.100 0.353 0.000 0.968 47 G HN 0.425 nan 8.290 nan 0.000 0.459 48 I N 2.647 123.460 120.570 0.405 0.000 2.545 48 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 48 I C -0.909 175.369 176.117 0.268 0.000 1.040 48 I CA -1.338 60.205 61.300 0.405 0.000 1.068 48 I CB 2.136 40.420 38.000 0.474 0.000 1.251 48 I HN 0.533 nan 8.210 nan 0.000 0.424 49 W N 7.602 129.017 121.300 0.191 0.000 2.417 49 W HA 0.485 5.145 4.660 -0.000 0.000 0.315 49 W C -1.786 174.896 176.519 0.271 0.000 1.045 49 W CA -0.783 56.650 57.345 0.147 0.000 1.221 49 W CB 1.828 31.356 29.460 0.113 0.000 1.309 49 W HN 0.318 nan 8.180 nan 0.000 0.453 50 L N 6.526 127.771 121.223 0.037 0.000 2.329 50 L HA 0.498 4.838 4.340 -0.000 0.000 0.279 50 L C -0.755 176.215 176.870 0.166 0.000 1.014 50 L CA -0.284 54.598 54.840 0.071 0.000 0.814 50 L CB 1.544 43.404 42.059 -0.332 0.000 1.257 50 L HN 0.417 nan 8.230 nan 0.000 0.424 51 K N 3.250 123.854 120.400 0.341 0.000 2.613 51 K HA 0.488 4.808 4.320 -0.000 0.000 0.248 51 K C -0.638 176.115 176.600 0.256 0.000 0.959 51 K CA -0.396 56.093 56.287 0.335 0.000 0.855 51 K CB 1.217 34.051 32.500 0.556 0.000 1.143 51 K HN 0.820 nan 8.250 nan 0.000 0.437 52 S N 1.956 117.753 115.700 0.162 0.000 2.641 52 S HA 0.053 4.523 4.470 -0.000 0.000 0.261 52 S C 1.142 175.835 174.600 0.155 0.000 1.257 52 S CA -0.136 58.161 58.200 0.161 0.000 0.983 52 S CB 1.024 64.281 63.200 0.094 0.000 0.990 52 S HN 0.764 nan 8.310 nan 0.000 0.572 53 E N 0.030 120.315 120.200 0.140 0.000 2.268 53 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 53 E C 1.722 178.372 176.600 0.085 0.000 0.995 53 E CA 0.944 57.409 56.400 0.109 0.000 0.836 53 E CB -0.936 28.821 29.700 0.095 0.000 0.763 53 E HN 0.782 nan 8.360 nan 0.000 0.491 54 G N 0.614 109.460 108.800 0.077 0.000 2.534 54 G HA2 0.105 4.065 3.960 -0.000 0.000 0.217 54 G HA3 0.105 4.065 3.960 -0.000 0.000 0.217 54 G C 1.204 176.140 174.900 0.060 0.000 1.128 54 G CA 0.336 45.471 45.100 0.058 0.000 0.784 54 G HN 0.595 nan 8.290 nan 0.000 0.542 55 G N -1.339 107.508 108.800 0.079 0.000 2.184 55 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.206 55 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.206 55 G C 0.327 175.277 174.900 0.083 0.000 0.995 55 G CA 0.152 45.304 45.100 0.087 0.000 0.651 55 G HN 0.616 nan 8.290 nan 0.000 0.511 56 T N 2.475 117.065 114.554 0.061 0.000 2.784 56 T HA 0.368 4.718 4.350 -0.000 0.000 0.291 56 T C 0.140 174.856 174.700 0.026 0.000 0.942 56 T CA 0.070 62.184 62.100 0.024 0.000 1.161 56 T CB 0.666 69.531 68.868 -0.004 0.000 0.885 56 T HN 0.301 nan 8.240 nan 0.000 0.534 57 N N 2.787 121.489 118.700 0.004 0.000 2.419 57 N HA 0.461 5.201 4.740 -0.000 0.000 0.277 57 N C -0.975 174.315 175.510 -0.367 0.000 1.006 57 N CA -0.335 52.691 53.050 -0.039 0.000 0.923 57 N CB 1.948 40.570 38.487 0.225 0.000 1.140 57 N HN 0.291 nan 8.380 nan 0.000 0.488 58 V N 1.627 121.174 119.914 -0.613 0.000 2.588 58 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 58 V C -0.495 175.000 176.094 -0.998 0.000 1.042 58 V CA -0.821 61.059 62.300 -0.701 0.000 0.877 58 V CB 2.258 33.761 31.823 -0.533 0.000 0.996 58 V HN 0.750 nan 8.190 nan 0.000 0.425 59 C N 6.544 125.314 119.300 -0.884 0.000 2.340 59 C HA 0.846 5.306 4.460 -0.000 0.000 0.323 59 C C -0.526 174.271 174.990 -0.321 0.000 1.260 59 C CA -0.217 58.369 59.018 -0.719 0.000 1.464 59 C CB 0.229 27.487 27.740 -0.804 0.000 2.156 59 C HN 0.705 nan 8.230 nan 0.000 0.476 60 V N 6.052 125.862 119.914 -0.173 0.000 2.495 60 V HA 0.522 4.642 4.120 -0.000 0.000 0.298 60 V C 0.073 176.251 176.094 0.139 0.000 1.031 60 V CA -0.236 62.034 62.300 -0.050 0.000 0.871 60 V CB 1.674 33.386 31.823 -0.186 0.000 0.988 60 V HN 0.930 nan 8.190 nan 0.000 0.432 61 D N 1.225 121.762 120.400 0.229 0.000 2.983 61 D HA -0.256 4.384 4.640 -0.000 0.000 0.225 61 D C -0.141 176.362 176.300 0.338 0.000 1.174 61 D CA 1.098 55.284 54.000 0.309 0.000 0.831 61 D CB -1.019 39.990 40.800 0.349 0.000 1.104 61 D HN 0.618 nan 8.370 nan 0.000 0.421 62 F N 0.187 120.243 119.950 0.176 0.000 2.541 62 F HA 0.268 4.795 4.527 0.000 0.000 0.378 62 F C 0.343 176.284 175.800 0.235 0.000 1.068 62 F CA -0.506 57.594 58.000 0.168 0.000 1.199 62 F CB 0.349 39.439 39.000 0.150 0.000 1.091 62 F HN 0.033 nan 8.300 nan 0.000 0.555 63 W N 7.398 128.501 121.300 -0.328 0.000 2.957 63 W HA 0.432 5.091 4.660 -0.000 0.000 0.336 63 W C -1.560 174.673 176.519 -0.476 0.000 1.087 63 W CA -1.241 55.887 57.345 -0.362 0.000 1.235 63 W CB 1.414 30.742 29.460 -0.219 0.000 1.399 63 W HN 0.441 nan 8.180 nan 0.000 0.480 64 C N 5.361 124.066 119.300 -0.992 0.000 2.741 64 C HA 0.555 5.015 4.460 -0.000 0.000 0.267 64 C C 1.086 175.660 174.990 -0.692 0.000 1.549 64 C CA 0.036 58.669 59.018 -0.641 0.000 1.772 64 C CB -1.059 26.462 27.740 -0.365 0.000 2.962 64 C HN 0.789 nan 8.230 nan 0.000 0.514 65 G N 0.295 108.062 108.800 -1.722 0.000 2.532 65 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 65 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 65 G C -0.458 173.974 174.900 -0.779 0.000 1.349 65 G CA 0.149 44.599 45.100 -1.082 0.000 1.038 65 G HN 0.272 nan 8.290 nan 0.000 0.518 66 T N -2.829 111.656 114.554 -0.114 0.000 2.778 66 T HA 0.629 4.979 4.350 -0.000 0.000 0.293 66 T C 0.714 175.718 174.700 0.505 0.000 1.144 66 T CA 0.399 62.613 62.100 0.189 0.000 1.010 66 T CB 1.149 70.079 68.868 0.103 0.000 1.325 66 T HN 0.856 nan 8.240 nan 0.000 0.515 67 G N 0.850 109.992 108.800 0.570 0.000 2.666 67 G HA2 0.483 4.443 3.960 -0.000 0.000 0.207 67 G HA3 0.483 4.443 3.960 -0.000 0.000 0.207 67 G C -0.692 174.312 174.900 0.173 0.000 1.481 67 G CA -0.332 45.028 45.100 0.433 0.000 1.071 67 G HN 0.640 nan 8.290 nan 0.000 0.572 68 K N -0.020 120.425 120.400 0.075 0.000 2.448 68 K HA 0.229 4.549 4.320 -0.000 0.000 0.278 68 K C 0.961 177.571 176.600 0.016 0.000 1.009 68 K CA 0.448 56.740 56.287 0.007 0.000 0.995 68 K CB 1.038 33.501 32.500 -0.062 0.000 0.917 68 K HN 0.463 nan 8.250 nan 0.000 0.481 69 Q N 0.078 119.877 119.800 -0.001 0.000 2.189 69 Q HA 0.220 4.560 4.340 -0.000 0.000 0.223 69 Q C -0.361 175.638 176.000 -0.002 0.000 0.828 69 Q CA -0.159 55.646 55.803 0.003 0.000 0.967 69 Q CB 1.140 29.879 28.738 0.001 0.000 1.139 69 Q HN 0.516 nan 8.270 nan 0.000 0.497 70 S N -1.993 113.688 115.700 -0.031 0.000 2.611 70 S HA 0.269 4.739 4.470 -0.000 0.000 0.268 70 S C -0.851 173.702 174.600 -0.077 0.000 1.156 70 S CA -0.573 57.625 58.200 -0.003 0.000 0.817 70 S CB 0.682 63.904 63.200 0.036 0.000 1.122 70 S HN 0.241 nan 8.310 nan 0.000 0.466 71 H N 0.532 119.614 119.070 0.020 0.000 2.544 71 H HA 0.491 5.047 4.556 -0.000 0.000 0.269 71 H C 1.050 176.385 175.328 0.012 0.000 0.970 71 H CA 1.264 57.322 56.048 0.016 0.000 1.219 71 H CB 0.492 30.264 29.762 0.016 0.000 1.421 71 H HN 0.915 nan 8.280 nan 0.000 0.555 91 L N 2.169 123.376 121.223 -0.027 0.000 3.366 91 L HA 0.236 4.576 4.340 -0.000 0.000 0.304 91 L C -0.777 176.080 176.870 -0.022 0.000 1.292 91 L CA -0.173 54.656 54.840 -0.018 0.000 1.012 91 L CB 0.774 42.830 42.059 -0.005 0.000 1.414 91 L HN 0.121 nan 8.230 nan 0.000 0.603 92 Q N 0.729 120.505 119.800 -0.040 0.000 2.451 92 Q HA 0.453 4.793 4.340 -0.000 0.000 0.281 92 Q C -2.902 173.063 176.000 -0.059 0.000 1.099 92 Q CA -2.245 53.532 55.803 -0.043 0.000 0.806 92 Q CB 1.975 30.683 28.738 -0.049 0.000 1.419 92 Q HN -0.123 nan 8.270 nan 0.000 0.427 93 P HA 0.069 nan 4.420 nan 0.000 0.263 93 P C -0.836 176.453 177.300 -0.017 0.000 1.601 93 P CA 0.010 63.090 63.100 -0.034 0.000 1.161 93 P CB -0.577 31.121 31.700 -0.003 0.000 1.730 94 N N 4.709 123.373 118.700 -0.059 0.000 2.609 94 N HA 0.168 4.908 4.740 -0.000 0.000 0.234 94 N C -0.779 174.804 175.510 0.122 0.000 1.001 94 N CA -0.487 52.531 53.050 -0.052 0.000 0.926 94 N CB 1.018 39.228 38.487 -0.462 0.000 1.130 94 N HN 0.096 nan 8.380 nan 0.000 0.510 95 L N 1.376 122.779 121.223 0.301 0.000 2.309 95 L HA 0.421 4.761 4.340 -0.000 0.000 0.282 95 L C 0.957 178.128 176.870 0.502 0.000 1.036 95 L CA -0.591 54.453 54.840 0.340 0.000 0.806 95 L CB 1.420 43.597 42.059 0.197 0.000 1.220 95 L HN 0.505 nan 8.230 nan 0.000 0.429 96 R N 1.246 122.004 120.500 0.431 0.000 2.351 96 R HA 0.103 4.443 4.340 -0.000 0.000 0.318 96 R C 0.521 176.874 176.300 0.090 0.000 1.055 96 R CA 0.196 56.401 56.100 0.174 0.000 0.968 96 R CB 0.502 30.855 30.300 0.089 0.000 0.974 96 R HN 0.789 nan 8.270 nan 0.000 0.439 97 T N -0.625 113.943 114.554 0.023 0.000 3.105 97 T HA 0.030 4.380 4.350 -0.000 0.000 0.253 97 T C 0.632 175.305 174.700 -0.046 0.000 1.047 97 T CA -0.242 61.876 62.100 0.030 0.000 0.944 97 T CB 0.440 69.353 68.868 0.075 0.000 1.016 97 T HN 0.426 nan 8.240 nan 0.000 0.544 98 T N 3.340 117.806 114.554 -0.147 0.000 2.856 98 T HA 0.582 4.932 4.350 -0.000 0.000 0.283 98 T C -2.749 171.820 174.700 -0.219 0.000 1.008 98 T CA -1.983 59.978 62.100 -0.232 0.000 0.997 98 T CB 1.611 70.235 68.868 -0.408 0.000 0.992 98 T HN -0.025 nan 8.240 nan 0.000 0.454 99 P HA 0.360 nan 4.420 nan 0.000 0.286 99 P C -0.938 176.231 177.300 -0.220 0.000 1.293 99 P CA -0.531 62.542 63.100 -0.044 0.000 0.770 99 P CB 0.458 32.166 31.700 0.012 0.000 1.206 100 F N -0.407 119.428 119.950 -0.192 0.000 2.361 100 F HA 0.118 4.645 4.527 -0.000 0.000 0.364 100 F C 1.440 177.045 175.800 -0.325 0.000 1.120 100 F CA -0.381 57.491 58.000 -0.214 0.000 1.102 100 F CB 0.764 39.705 39.000 -0.098 0.000 1.183 100 F HN 0.002 nan 8.300 nan 0.000 0.476 101 V N 1.305 120.961 119.914 -0.430 0.000 3.174 101 V HA 0.237 4.357 4.120 -0.000 0.000 0.254 101 V C 0.016 176.017 176.094 -0.155 0.000 1.120 101 V CA 0.399 62.248 62.300 -0.752 0.000 1.114 101 V CB 0.006 31.071 31.823 -1.264 0.000 0.756 101 V HN 0.474 nan 8.190 nan 0.000 0.467 102 L N 1.532 122.743 121.223 -0.020 0.000 2.385 102 L HA 0.707 5.047 4.340 -0.000 0.000 0.273 102 L C -1.217 175.801 176.870 0.246 0.000 0.990 102 L CA -0.338 54.522 54.840 0.033 0.000 0.821 102 L CB 1.791 43.713 42.059 -0.228 0.000 1.279 102 L HN 0.149 nan 8.230 nan 0.000 0.412 103 D N 6.300 126.800 120.400 0.167 0.000 2.347 103 D HA 0.323 4.963 4.640 -0.000 0.000 0.235 103 D C -1.798 174.621 176.300 0.198 0.000 1.149 103 D CA -2.125 51.998 54.000 0.205 0.000 0.850 103 D CB 1.741 42.633 40.800 0.153 0.000 1.061 103 D HN 0.327 nan 8.370 nan 0.000 0.487 104 P HA -0.096 nan 4.420 nan 0.000 0.219 104 P C 0.892 178.132 177.300 -0.100 0.000 1.150 104 P CA 0.709 63.888 63.100 0.130 0.000 0.814 104 P CB -0.017 31.661 31.700 -0.037 0.000 0.787 105 F N -0.285 119.715 119.950 0.082 0.000 2.695 105 F HA 0.292 4.819 4.527 -0.000 0.000 0.301 105 F C 1.908 177.724 175.800 0.026 0.000 1.182 105 F CA 0.176 58.202 58.000 0.042 0.000 1.412 105 F CB -0.414 38.593 39.000 0.011 0.000 1.056 105 F HN -0.010 nan 8.300 nan 0.000 0.522 106 A N -0.611 122.287 122.820 0.130 0.000 2.498 106 A HA 0.343 4.663 4.320 -0.000 0.000 0.238 106 A C 0.669 178.253 177.584 -0.000 0.000 1.225 106 A CA -0.273 51.800 52.037 0.059 0.000 0.978 106 A CB -0.122 18.901 19.000 0.038 0.000 1.142 106 A HN 0.184 nan 8.150 nan 0.000 0.552 107 I N 1.103 121.675 120.570 0.002 0.000 2.683 107 I HA 0.040 4.210 4.170 -0.000 0.000 0.286 107 I C 1.367 177.496 176.117 0.021 0.000 1.175 107 I CA -0.136 61.161 61.300 -0.005 0.000 1.429 107 I CB 0.585 38.636 38.000 0.084 0.000 1.371 107 I HN 0.261 nan 8.210 nan 0.000 0.569 108 R N 3.850 124.356 120.500 0.010 0.000 2.207 108 R HA 0.208 4.548 4.340 -0.000 0.000 0.184 108 R C 0.097 176.420 176.300 0.039 0.000 1.280 108 R CA 0.260 56.370 56.100 0.018 0.000 1.166 108 R CB -0.151 30.146 30.300 -0.005 0.000 1.116 108 R HN 0.573 nan 8.270 nan 0.000 0.494 109 Q N 1.035 120.865 119.800 0.049 0.000 2.279 109 Q HA 0.497 4.837 4.340 -0.000 0.000 0.256 109 Q C -0.727 175.363 176.000 0.151 0.000 0.937 109 Q CA 0.179 56.025 55.803 0.073 0.000 0.933 109 Q CB 1.551 30.326 28.738 0.061 0.000 1.189 109 Q HN 0.205 nan 8.270 nan 0.000 0.417 110 I N 1.512 122.120 120.570 0.064 0.000 2.787 110 I HA 0.146 4.316 4.170 -0.000 0.000 0.294 110 I C -1.227 174.830 176.117 -0.099 0.000 1.365 110 I CA -0.251 61.038 61.300 -0.019 0.000 1.029 110 I CB 2.271 40.229 38.000 -0.069 0.000 1.313 110 I HN 0.591 nan 8.210 nan 0.000 0.431 111 D N 4.940 125.242 120.400 -0.164 0.000 2.474 111 D HA 0.533 5.173 4.640 -0.000 0.000 0.213 111 D C -0.484 175.688 176.300 -0.213 0.000 1.120 111 D CA 0.280 54.188 54.000 -0.152 0.000 0.836 111 D CB 1.206 41.940 40.800 -0.110 0.000 1.019 111 D HN 0.542 nan 8.370 nan 0.000 0.507 112 A N 0.084 122.719 122.820 -0.309 0.000 2.590 112 A HA 0.538 4.858 4.320 -0.000 0.000 0.296 112 A C -1.754 175.545 177.584 -0.476 0.000 1.050 112 A CA -0.610 51.209 52.037 -0.362 0.000 0.697 112 A CB 1.091 19.922 19.000 -0.282 0.000 1.277 112 A HN -0.080 nan 8.150 nan 0.000 0.411 113 V N 2.192 121.758 119.914 -0.581 0.000 2.409 113 V HA 0.631 4.751 4.120 -0.000 0.000 0.291 113 V C -0.751 175.147 176.094 -0.327 0.000 1.020 113 V CA -0.304 61.655 62.300 -0.569 0.000 0.848 113 V CB 1.035 32.236 31.823 -1.035 0.000 0.990 113 V HN 0.723 nan 8.190 nan 0.000 0.430 114 L N 3.971 125.118 121.223 -0.128 0.000 2.354 114 L HA 0.958 5.298 4.340 -0.000 0.000 0.269 114 L C 0.098 177.143 176.870 0.291 0.000 1.005 114 L CA -0.259 54.603 54.840 0.036 0.000 0.819 114 L CB 2.117 44.028 42.059 -0.246 0.000 1.311 114 L HN 0.764 nan 8.230 nan 0.000 0.423 115 A N -0.150 122.962 122.820 0.488 0.000 2.414 115 A HA 0.637 4.957 4.320 -0.000 0.000 0.306 115 A C 0.456 178.306 177.584 0.444 0.000 1.054 115 A CA 0.179 52.479 52.037 0.438 0.000 0.724 115 A CB 1.369 20.570 19.000 0.335 0.000 1.267 115 A HN 0.830 nan 8.150 nan 0.000 0.418 116 T N -1.051 113.707 114.554 0.340 0.000 2.976 116 T HA 0.248 4.598 4.350 -0.000 0.000 0.257 116 T C 0.632 175.372 174.700 0.065 0.000 1.051 116 T CA 1.451 63.629 62.100 0.130 0.000 1.141 116 T CB -0.628 68.319 68.868 0.133 0.000 0.881 116 T HN 1.156 nan 8.240 nan 0.000 0.461 117 H N -1.134 117.866 119.070 -0.116 0.000 2.948 117 H HA 0.518 5.074 4.556 0.000 0.000 0.315 117 H C -0.230 175.029 175.328 -0.116 0.000 1.360 117 H CA -0.475 55.477 56.048 -0.161 0.000 1.125 117 H CB 0.581 30.211 29.762 -0.221 0.000 1.844 117 H HN -0.027 nan 8.280 nan 0.000 0.529 118 D N -0.997 119.241 120.400 -0.270 0.000 2.323 118 D HA -0.117 4.523 4.640 -0.000 0.000 0.209 118 D C 0.407 176.533 176.300 -0.290 0.000 0.973 118 D CA 0.153 53.987 54.000 -0.278 0.000 0.874 118 D CB -0.312 40.362 40.800 -0.211 0.000 0.930 118 D HN 0.578 nan 8.370 nan 0.000 0.521 119 H N 1.599 120.315 119.070 -0.590 0.000 3.038 119 H HA -0.066 4.490 4.556 -0.000 0.000 0.338 119 H C 1.205 176.393 175.328 -0.234 0.000 1.041 119 H CA 0.213 56.026 56.048 -0.390 0.000 1.394 119 H CB 0.846 30.366 29.762 -0.403 0.000 1.357 119 H HN -0.095 nan 8.280 nan 0.000 0.600 120 N N 3.041 121.315 118.700 -0.711 0.000 2.132 120 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 120 N C 0.479 175.709 175.510 -0.468 0.000 1.015 120 N CA 1.524 54.332 53.050 -0.403 0.000 0.864 120 N CB -0.115 38.165 38.487 -0.346 0.000 1.006 120 N HN 0.628 nan 8.380 nan 0.000 0.430 121 D N -1.361 118.658 120.400 -0.636 0.000 2.363 121 D HA -0.006 4.634 4.640 -0.000 0.000 0.226 121 D C 1.085 176.755 176.300 -1.050 0.000 1.020 121 D CA 0.582 53.833 54.000 -1.249 0.000 0.892 121 D CB 0.036 40.475 40.800 -0.601 0.000 0.900 121 D HN 0.551 nan 8.370 nan 0.000 0.531 122 H N -1.254 117.573 119.070 -0.404 0.000 2.545 122 H HA 0.263 4.819 4.556 -0.000 0.000 0.251 122 H C 0.564 175.952 175.328 0.100 0.000 0.934 122 H CA -0.308 55.699 56.048 -0.068 0.000 1.116 122 H CB 1.691 31.475 29.762 0.037 0.000 1.439 122 H HN 0.065 nan 8.280 nan 0.000 0.445 123 I N 2.077 122.764 120.570 0.195 0.000 2.428 123 I HA 0.164 4.334 4.170 -0.000 0.000 0.296 123 I C -0.831 175.534 176.117 0.414 0.000 0.985 123 I CA -0.298 61.173 61.300 0.285 0.000 1.260 123 I CB 1.455 39.513 38.000 0.095 0.000 1.389 123 I HN 0.056 nan 8.210 nan 0.000 0.484 124 D N 5.028 125.685 120.400 0.428 0.000 2.934 124 D HA 0.210 4.850 4.640 -0.000 0.000 0.230 124 D C 0.426 176.696 176.300 -0.050 0.000 1.204 124 D CA -0.443 53.681 54.000 0.206 0.000 0.873 124 D CB 2.498 43.367 40.800 0.114 0.000 1.645 124 D HN 0.324 nan 8.370 nan 0.000 0.502 125 V N 3.321 122.929 119.914 -0.509 0.000 2.346 125 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 125 V C 2.134 178.036 176.094 -0.321 0.000 1.037 125 V CA 0.912 62.708 62.300 -0.841 0.000 1.029 125 V CB -0.505 30.644 31.823 -1.123 0.000 0.663 125 V HN 0.585 nan 8.190 nan 0.000 0.454 126 N N 0.821 119.386 118.700 -0.224 0.000 2.223 126 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 126 N C 1.849 177.219 175.510 -0.232 0.000 1.016 126 N CA 1.505 54.494 53.050 -0.100 0.000 0.863 126 N CB -0.294 38.180 38.487 -0.022 0.000 0.983 126 N HN 0.419 nan 8.380 nan 0.000 0.429 127 V N 1.803 121.607 119.914 -0.183 0.000 2.270 127 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 127 V C 2.599 178.714 176.094 0.035 0.000 1.043 127 V CA 1.694 63.924 62.300 -0.116 0.000 1.014 127 V CB -1.006 30.806 31.823 -0.017 0.000 0.645 127 V HN 0.255 nan 8.190 nan 0.000 0.447 128 A N 0.212 123.146 122.820 0.190 0.000 1.917 128 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 128 A C 2.406 180.093 177.584 0.171 0.000 1.182 128 A CA 2.399 54.646 52.037 0.350 0.000 0.633 128 A CB -0.836 18.441 19.000 0.462 0.000 0.819 128 A HN 0.596 nan 8.150 nan 0.000 0.448 129 A N -0.387 122.461 122.820 0.046 0.000 1.930 129 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 129 A C 2.481 180.078 177.584 0.021 0.000 1.175 129 A CA 1.961 54.024 52.037 0.043 0.000 0.627 129 A CB -0.923 18.117 19.000 0.067 0.000 0.815 129 A HN 1.078 nan 8.150 nan 0.000 0.443 130 A N -0.453 122.257 122.820 -0.183 0.000 1.930 130 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 130 A C 1.385 178.937 177.584 -0.054 0.000 1.175 130 A CA 1.188 53.045 52.037 -0.300 0.000 0.627 130 A CB -0.783 17.708 19.000 -0.848 0.000 0.815 130 A HN 0.309 nan 8.150 nan 0.000 0.443 134 N N 0.163 118.908 118.700 0.075 0.000 2.439 134 N HA 0.105 4.845 4.740 -0.000 0.000 0.176 134 N C 0.387 175.925 175.510 0.045 0.000 1.029 134 N CA 0.635 53.723 53.050 0.064 0.000 0.886 134 N CB 0.359 38.891 38.487 0.074 0.000 1.057 134 N HN 0.157 nan 8.380 nan 0.000 0.437 135 C N 1.525 120.851 119.300 0.042 0.000 2.443 135 C HA 0.741 5.201 4.460 -0.000 0.000 0.369 135 C C 1.355 176.360 174.990 0.025 0.000 1.241 135 C CA -1.471 57.565 59.018 0.030 0.000 2.413 135 C CB 0.503 28.255 27.740 0.020 0.000 2.451 135 C HN 0.412 nan 8.230 nan 0.000 0.595 136 A N 1.470 124.298 122.820 0.014 0.000 2.387 136 A HA 0.280 4.600 4.320 -0.000 0.000 0.251 136 A C 0.405 177.995 177.584 0.010 0.000 1.113 136 A CA 0.248 52.291 52.037 0.011 0.000 0.794 136 A CB 0.021 19.023 19.000 0.004 0.000 1.069 136 A HN 0.911 nan 8.150 nan 0.000 0.506 137 D N -1.237 119.168 120.400 0.009 0.000 2.393 137 D HA 0.198 4.838 4.640 -0.000 0.000 0.246 137 D C 0.399 176.696 176.300 -0.004 0.000 1.275 137 D CA 0.940 54.945 54.000 0.008 0.000 0.979 137 D CB 0.301 41.106 40.800 0.008 0.000 1.101 137 D HN 0.551 nan 8.370 nan 0.000 0.505 138 D N -1.795 118.602 120.400 -0.005 0.000 2.328 138 D HA -0.177 4.462 4.640 -0.000 0.000 0.167 138 D C 0.032 176.310 176.300 -0.036 0.000 1.205 138 D CA 0.663 54.652 54.000 -0.018 0.000 1.128 138 D CB -1.160 39.627 40.800 -0.022 0.000 1.157 138 D HN 0.194 nan 8.370 nan 0.000 0.468 139 V N 4.044 123.931 119.914 -0.045 0.000 2.434 139 V HA 0.153 4.273 4.120 -0.000 0.000 0.281 139 V C -1.572 174.451 176.094 -0.119 0.000 1.005 139 V CA -0.228 62.007 62.300 -0.109 0.000 1.089 139 V CB 0.430 32.172 31.823 -0.135 0.000 0.978 139 V HN 0.054 nan 8.190 nan 0.000 0.474 140 P HA 0.379 nan 4.420 nan 0.000 0.284 140 P C -1.002 176.095 177.300 -0.339 0.000 1.258 140 P CA -0.589 62.427 63.100 -0.141 0.000 0.824 140 P CB 0.822 32.450 31.700 -0.119 0.000 1.038 141 F N 1.882 121.597 119.950 -0.391 0.000 2.293 141 F HA 0.391 4.918 4.527 0.000 0.000 0.370 141 F C 0.546 176.057 175.800 -0.481 0.000 1.090 141 F CA -0.442 57.111 58.000 -0.745 0.000 1.133 141 F CB 0.204 38.380 39.000 -1.374 0.000 1.360 141 F HN 0.032 nan 8.300 nan 0.000 0.489 142 I N 2.848 123.338 120.570 -0.133 0.000 2.342 142 I HA 0.715 4.885 4.170 -0.000 0.000 0.291 142 I C 0.604 176.967 176.117 0.409 0.000 1.010 142 I CA -0.111 61.250 61.300 0.103 0.000 1.308 142 I CB 0.902 38.887 38.000 -0.025 0.000 1.400 142 I HN 0.628 nan 8.210 nan 0.000 0.488 143 G N 6.367 115.472 108.800 0.508 0.000 2.559 143 G HA2 0.524 4.484 3.960 -0.000 0.000 0.291 143 G HA3 0.524 4.484 3.960 -0.000 0.000 0.291 143 G C -3.246 171.793 174.900 0.232 0.000 1.424 143 G CA -0.919 44.460 45.100 0.466 0.000 0.786 143 G HN 0.270 nan 8.290 nan 0.000 0.485 144 P HA 0.132 nan 4.420 nan 0.000 0.273 144 P C 0.697 177.984 177.300 -0.021 0.000 1.250 144 P CA -0.233 62.864 63.100 -0.004 0.000 0.793 144 P CB 1.367 33.024 31.700 -0.070 0.000 1.011 145 K N -0.136 120.242 120.400 -0.038 0.000 2.059 145 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 145 K C 1.997 178.545 176.600 -0.086 0.000 1.050 145 K CA 2.412 58.673 56.287 -0.044 0.000 0.927 145 K CB -0.699 31.772 32.500 -0.049 0.000 0.714 145 K HN 0.435 nan 8.250 nan 0.000 0.447 146 T N -0.576 113.906 114.554 -0.120 0.000 2.867 146 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 146 T C 1.861 176.394 174.700 -0.279 0.000 1.057 146 T CA 1.419 63.418 62.100 -0.170 0.000 1.136 146 T CB -0.266 68.513 68.868 -0.149 0.000 0.874 146 T HN 0.437 nan 8.240 nan 0.000 0.466 147 C N 0.681 119.781 119.300 -0.333 0.000 2.446 147 C HA 0.134 4.594 4.460 -0.000 0.000 0.279 147 C C 2.709 177.263 174.990 -0.726 0.000 1.366 147 C CA 0.054 58.675 59.018 -0.663 0.000 1.763 147 C CB -1.006 26.298 27.740 -0.726 0.000 1.929 147 C HN 0.438 nan 8.230 nan 0.000 0.509 148 V N 1.437 121.221 119.914 -0.217 0.000 2.358 148 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 148 V C 2.110 178.164 176.094 -0.067 0.000 1.047 148 V CA 2.118 64.469 62.300 0.086 0.000 1.035 148 V CB -0.677 31.223 31.823 0.128 0.000 0.658 148 V HN 0.457 nan 8.190 nan 0.000 0.452 149 D N 0.060 120.359 120.400 -0.169 0.000 2.149 149 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 149 D C 1.965 178.065 176.300 -0.333 0.000 0.990 149 D CA 1.181 55.063 54.000 -0.197 0.000 0.839 149 D CB -0.133 40.559 40.800 -0.181 0.000 0.948 149 D HN 0.285 nan 8.370 nan 0.000 0.460 150 L N -0.336 120.556 121.223 -0.552 0.000 2.095 150 L HA -0.065 4.275 4.340 -0.000 0.000 0.204 150 L C 2.305 178.520 176.870 -1.090 0.000 1.080 150 L CA 0.876 55.114 54.840 -1.004 0.000 0.759 150 L CB -0.570 40.727 42.059 -1.270 0.000 0.914 150 L HN 0.125 nan 8.230 nan 0.000 0.439 151 W N 0.045 120.979 121.300 -0.609 0.000 2.333 151 W HA -0.159 4.501 4.660 -0.000 0.000 0.316 151 W C 2.526 178.903 176.519 -0.237 0.000 1.215 151 W CA 1.065 58.210 57.345 -0.333 0.000 1.278 151 W CB -0.972 28.341 29.460 -0.245 0.000 1.154 151 W HN 0.130 nan 8.180 nan 0.000 0.486 152 I N 0.158 120.739 120.570 0.017 0.000 2.208 152 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 152 I C 2.642 178.735 176.117 -0.040 0.000 1.097 152 I CA 1.726 63.017 61.300 -0.015 0.000 1.363 152 I CB -1.218 36.768 38.000 -0.022 0.000 1.051 152 I HN -0.048 nan 8.210 nan 0.000 0.413 153 G N -0.022 108.692 108.800 -0.143 0.000 2.448 153 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 153 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 153 G C 1.173 176.090 174.900 0.028 0.000 1.127 153 G CA 0.220 45.242 45.100 -0.130 0.000 0.766 153 G HN 0.353 nan 8.290 nan 0.000 0.552 154 W N -0.399 120.910 121.300 0.016 0.000 2.942 154 W HA 0.381 5.041 4.660 -0.000 0.000 0.263 154 W C 1.577 178.097 176.519 0.003 0.000 1.296 154 W CA 0.267 57.622 57.345 0.018 0.000 1.504 154 W CB -0.290 29.197 29.460 0.043 0.000 1.096 154 W HN 0.380 nan 8.180 nan 0.000 0.639 155 G N 0.119 109.025 108.800 0.177 0.000 2.155 155 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.135 155 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.135 155 G C -0.621 174.293 174.900 0.023 0.000 1.023 155 G CA -0.484 44.666 45.100 0.084 0.000 0.688 155 G HN -0.071 nan 8.290 nan 0.000 0.499 156 V N 2.422 122.328 119.914 -0.014 0.000 2.406 156 V HA 0.425 4.545 4.120 -0.000 0.000 0.272 156 V C -1.234 174.812 176.094 -0.079 0.000 1.043 156 V CA -1.593 60.620 62.300 -0.145 0.000 0.915 156 V CB 1.212 32.803 31.823 -0.386 0.000 0.988 156 V HN 0.263 nan 8.190 nan 0.000 0.466 157 P HA 0.033 nan 4.420 nan 0.000 0.265 157 P C 0.663 177.949 177.300 -0.023 0.000 1.193 157 P CA -0.168 62.915 63.100 -0.028 0.000 0.765 157 P CB 0.515 32.205 31.700 -0.018 0.000 0.823 158 K N 2.692 123.088 120.400 -0.007 0.000 2.360 158 K HA -0.175 4.145 4.320 -0.000 0.000 0.201 158 K C 1.050 177.655 176.600 0.007 0.000 1.046 158 K CA 1.454 57.744 56.287 0.005 0.000 0.940 158 K CB -0.296 32.207 32.500 0.005 0.000 0.748 158 K HN 0.383 nan 8.250 nan 0.000 0.465 159 E N 0.452 120.653 120.200 0.002 0.000 2.268 159 E HA -0.043 4.307 4.350 -0.000 0.000 0.195 159 E C 1.803 178.407 176.600 0.006 0.000 0.995 159 E CA 0.428 56.830 56.400 0.003 0.000 0.836 159 E CB 0.172 29.873 29.700 0.001 0.000 0.763 159 E HN 0.270 nan 8.360 nan 0.000 0.491 160 R N -0.273 120.231 120.500 0.007 0.000 2.265 160 R HA 0.139 4.478 4.340 -0.000 0.000 0.194 160 R C 0.307 176.629 176.300 0.036 0.000 0.931 160 R CA 0.136 56.252 56.100 0.026 0.000 1.032 160 R CB 0.151 30.476 30.300 0.040 0.000 0.980 160 R HN 0.099 nan 8.270 nan 0.000 0.497 161 C N 1.869 121.186 119.300 0.029 0.000 2.369 161 C HA 0.525 4.984 4.460 -0.000 0.000 0.358 161 C C 0.593 175.626 174.990 0.072 0.000 1.274 161 C CA -0.745 58.314 59.018 0.069 0.000 1.935 161 C CB 0.191 28.010 27.740 0.132 0.000 2.431 161 C HN 0.212 nan 8.230 nan 0.000 0.545 162 I N 3.509 124.131 120.570 0.086 0.000 2.354 162 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 162 I C -0.242 175.941 176.117 0.109 0.000 1.007 162 I CA -0.260 61.081 61.300 0.068 0.000 1.167 162 I CB 1.004 39.021 38.000 0.027 0.000 1.320 162 I HN 0.336 nan 8.210 nan 0.000 0.458 163 V N 7.282 127.245 119.914 0.083 0.000 2.470 163 V HA 0.175 4.295 4.120 -0.000 0.000 0.276 163 V C 0.288 176.410 176.094 0.047 0.000 1.040 163 V CA -0.409 61.935 62.300 0.073 0.000 1.008 163 V CB 1.044 32.891 31.823 0.039 0.000 0.990 163 V HN 0.531 nan 8.190 nan 0.000 0.477 164 V N 2.825 122.771 119.914 0.052 0.000 2.604 164 V HA 0.710 4.829 4.120 -0.000 0.000 0.305 164 V C -0.427 175.654 176.094 -0.023 0.000 1.043 164 V CA -1.020 61.293 62.300 0.022 0.000 0.888 164 V CB 1.669 33.529 31.823 0.062 0.000 0.995 164 V HN 0.770 nan 8.190 nan 0.000 0.429 165 K N 2.898 123.272 120.400 -0.043 0.000 2.306 165 K HA 0.610 4.930 4.320 -0.000 0.000 0.236 165 K C -2.848 173.697 176.600 -0.091 0.000 1.013 165 K CA -2.259 53.985 56.287 -0.073 0.000 0.857 165 K CB 2.178 34.643 32.500 -0.058 0.000 1.214 165 K HN 0.451 nan 8.250 nan 0.000 0.449 166 P HA -0.039 nan 4.420 nan 0.000 0.258 166 P C 0.258 177.524 177.300 -0.056 0.000 1.187 166 P CA 1.037 64.070 63.100 -0.110 0.000 0.767 166 P CB 0.259 31.888 31.700 -0.119 0.000 0.770 167 G N 2.478 111.256 108.800 -0.037 0.000 2.284 167 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.201 167 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.201 167 G C -0.149 174.748 174.900 -0.005 0.000 0.998 167 G CA -0.524 44.579 45.100 0.005 0.000 0.651 167 G HN 0.462 nan 8.290 nan 0.000 0.489 168 D N 0.550 120.929 120.400 -0.035 0.000 2.382 168 D HA 0.509 5.149 4.640 -0.000 0.000 0.245 168 D C 0.277 176.521 176.300 -0.094 0.000 1.120 168 D CA 0.295 54.266 54.000 -0.049 0.000 0.890 168 D CB 1.876 42.652 40.800 -0.040 0.000 1.201 168 D HN 0.262 nan 8.370 nan 0.000 0.433 169 V N 2.320 122.159 119.914 -0.126 0.000 2.483 169 V HA 0.379 4.498 4.120 -0.000 0.000 0.297 169 V C -0.245 175.747 176.094 -0.170 0.000 1.027 169 V CA -0.830 61.326 62.300 -0.240 0.000 0.855 169 V CB 1.938 33.588 31.823 -0.288 0.000 0.995 169 V HN 0.235 nan 8.190 nan 0.000 0.424 170 V N 4.814 124.621 119.914 -0.179 0.000 2.409 170 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 170 V C 0.047 176.067 176.094 -0.123 0.000 1.020 170 V CA -0.925 61.302 62.300 -0.122 0.000 0.848 170 V CB 1.801 33.566 31.823 -0.097 0.000 0.990 170 V HN 0.756 nan 8.190 nan 0.000 0.430 171 K N 3.560 123.905 120.400 -0.092 0.000 2.262 171 K HA 0.538 4.858 4.320 -0.000 0.000 0.282 171 K C -0.985 175.580 176.600 -0.059 0.000 1.066 171 K CA -0.357 55.888 56.287 -0.070 0.000 0.901 171 K CB 1.762 34.231 32.500 -0.051 0.000 1.089 171 K HN 0.467 nan 8.250 nan 0.000 0.476 172 V N 5.962 125.843 119.914 -0.055 0.000 2.284 172 V HA 0.115 4.235 4.120 -0.000 0.000 0.274 172 V C 0.420 176.490 176.094 -0.040 0.000 1.023 172 V CA -0.611 61.654 62.300 -0.057 0.000 0.808 172 V CB 0.413 32.188 31.823 -0.081 0.000 1.035 172 V HN 0.891 nan 8.190 nan 0.000 0.445 173 K N 2.682 123.064 120.400 -0.030 0.000 1.699 173 K HA -0.283 4.036 4.320 -0.000 0.000 0.127 173 K C 0.986 177.584 176.600 -0.003 0.000 1.157 173 K CA 2.070 58.349 56.287 -0.014 0.000 0.341 173 K CB -0.801 31.693 32.500 -0.011 0.000 0.645 173 K HN 0.885 nan 8.250 nan 0.000 0.848 174 D N 1.731 122.135 120.400 0.008 0.000 2.340 174 D HA 0.082 4.722 4.640 -0.000 0.000 0.220 174 D C 0.735 177.049 176.300 0.024 0.000 1.039 174 D CA 0.551 54.564 54.000 0.022 0.000 0.866 174 D CB -0.214 40.607 40.800 0.035 0.000 0.913 174 D HN 0.341 nan 8.370 nan 0.000 0.523 175 I N 1.020 121.595 120.570 0.009 0.000 2.342 175 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 175 I C 0.210 176.333 176.117 0.010 0.000 1.010 175 I CA -0.613 60.696 61.300 0.015 0.000 1.308 175 I CB 1.306 39.305 38.000 -0.001 0.000 1.400 175 I HN -0.112 nan 8.210 nan 0.000 0.488 176 E N 7.835 128.052 120.200 0.028 0.000 2.073 176 E HA 0.397 4.747 4.350 -0.000 0.000 0.269 176 E C -0.909 175.667 176.600 -0.038 0.000 0.917 176 E CA -0.596 55.794 56.400 -0.016 0.000 0.757 176 E CB 0.821 30.544 29.700 0.037 0.000 1.111 176 E HN 0.501 nan 8.360 nan 0.000 0.410 177 I N 4.801 125.287 120.570 -0.139 0.000 2.352 177 I HA 0.161 4.331 4.170 -0.000 0.000 0.290 177 I C 0.151 176.071 176.117 -0.328 0.000 1.036 177 I CA -0.467 60.693 61.300 -0.233 0.000 1.336 177 I CB 0.620 38.476 38.000 -0.240 0.000 1.407 177 I HN 0.426 nan 8.210 nan 0.000 0.497 178 H N 5.781 124.685 119.070 -0.277 0.000 2.541 178 H HA 0.438 4.994 4.556 -0.000 0.000 0.316 178 H C -0.238 174.947 175.328 -0.239 0.000 1.043 178 H CA -0.656 55.252 56.048 -0.232 0.000 1.232 178 H CB 1.712 31.298 29.762 -0.293 0.000 1.406 178 H HN 0.692 nan 8.280 nan 0.000 0.469 179 A N 5.849 128.621 122.820 -0.079 0.000 2.347 179 A HA 0.452 4.772 4.320 -0.000 0.000 0.287 179 A C -0.059 177.395 177.584 -0.217 0.000 1.199 179 A CA -0.314 51.640 52.037 -0.138 0.000 0.851 179 A CB -0.007 18.948 19.000 -0.074 0.000 1.118 179 A HN 0.620 nan 8.150 nan 0.000 0.525 180 L N 1.293 122.302 121.223 -0.357 0.000 2.235 180 L HA 0.429 4.769 4.340 -0.000 0.000 0.260 180 L C -0.158 176.502 176.870 -0.350 0.000 1.025 180 L CA -1.229 53.384 54.840 -0.378 0.000 0.836 180 L CB 1.015 42.640 42.059 -0.725 0.000 1.395 180 L HN 0.544 nan 8.230 nan 0.000 0.443 181 D N 1.048 121.324 120.400 -0.207 0.000 2.455 181 D HA 0.305 4.945 4.640 -0.000 0.000 0.241 181 D C -0.242 175.572 176.300 -0.811 0.000 1.138 181 D CA 0.263 54.044 54.000 -0.365 0.000 0.877 181 D CB 1.573 42.231 40.800 -0.237 0.000 1.187 181 D HN 0.540 nan 8.370 nan 0.000 0.451 182 A N 1.797 124.105 122.820 -0.853 0.000 2.269 182 A HA 0.629 4.949 4.320 -0.000 0.000 0.327 182 A C -0.685 176.214 177.584 -1.142 0.000 1.112 182 A CA -0.605 50.836 52.037 -0.994 0.000 0.865 182 A CB 0.619 19.283 19.000 -0.561 0.000 1.227 182 A HN 0.479 nan 8.150 nan 0.000 0.498 183 F N 0.076 119.882 119.950 -0.241 0.000 2.619 183 F HA 0.268 4.795 4.527 -0.000 0.000 0.382 183 F C -0.648 174.939 175.800 -0.354 0.000 1.466 183 F CA -0.980 56.867 58.000 -0.255 0.000 1.137 183 F CB 0.094 38.934 39.000 -0.267 0.000 1.205 183 F HN 0.386 nan 8.300 nan 0.000 0.525 184 D N 0.729 120.941 120.400 -0.313 0.000 2.313 184 D HA 0.592 5.231 4.640 -0.000 0.000 0.247 184 D C 0.381 176.474 176.300 -0.345 0.000 1.094 184 D CA 0.131 53.835 54.000 -0.495 0.000 0.925 184 D CB 0.626 41.186 40.800 -0.400 0.000 1.188 184 D HN 0.143 nan 8.370 nan 0.000 0.430 207 D N 0.522 120.867 120.400 -0.091 0.000 2.271 207 D HA 0.112 4.752 4.640 -0.000 0.000 0.206 207 D C 1.815 178.062 176.300 -0.088 0.000 0.967 207 D CA 0.564 54.516 54.000 -0.080 0.000 0.867 207 D CB 0.476 41.236 40.800 -0.067 0.000 0.960 207 D HN 0.167 nan 8.370 nan 0.000 0.509 208 R N -0.026 120.418 120.500 -0.093 0.000 2.128 208 R HA 0.378 4.718 4.340 -0.000 0.000 0.211 208 R C 0.450 176.701 176.300 -0.082 0.000 1.067 208 R CA 0.463 56.512 56.100 -0.084 0.000 1.010 208 R CB 0.654 30.913 30.300 -0.069 0.000 0.922 208 R HN -0.021 nan 8.270 nan 0.000 0.457 209 A N 0.639 123.382 122.820 -0.128 0.000 2.520 209 A HA 0.567 4.887 4.320 -0.000 0.000 0.298 209 A C -0.994 176.427 177.584 -0.271 0.000 1.051 209 A CA -0.675 51.258 52.037 -0.175 0.000 0.690 209 A CB 1.746 20.614 19.000 -0.220 0.000 1.281 209 A HN -0.004 nan 8.150 nan 0.000 0.402 210 V N -0.382 119.324 119.914 -0.347 0.000 2.925 210 V HA 0.741 4.861 4.120 -0.000 0.000 0.311 210 V C -0.945 174.764 176.094 -0.643 0.000 1.104 210 V CA -1.199 60.804 62.300 -0.494 0.000 0.954 210 V CB 2.031 33.542 31.823 -0.520 0.000 1.022 210 V HN 0.733 nan 8.190 nan 0.000 0.427 211 N N 1.417 119.739 118.700 -0.629 0.000 2.492 211 N HA 0.651 5.391 4.740 -0.000 0.000 0.289 211 N C -1.363 173.695 175.510 -0.754 0.000 1.133 211 N CA -0.219 52.471 53.050 -0.600 0.000 0.961 211 N CB 1.154 39.372 38.487 -0.447 0.000 1.186 211 N HN 0.782 nan 8.380 nan 0.000 0.493 212 Y N 0.265 120.284 120.300 -0.469 0.000 2.468 212 Y HA 0.553 5.103 4.550 -0.000 0.000 0.342 212 Y C -0.303 175.121 175.900 -0.794 0.000 1.021 212 Y CA -0.989 56.721 58.100 -0.649 0.000 1.079 212 Y CB 1.474 39.481 38.460 -0.754 0.000 1.226 212 Y HN 0.269 nan 8.280 nan 0.000 0.460 213 L N 3.943 124.823 121.223 -0.571 0.000 2.372 213 L HA 0.582 4.922 4.340 -0.000 0.000 0.273 213 L C -1.952 174.672 176.870 -0.409 0.000 0.989 213 L CA -0.615 53.967 54.840 -0.431 0.000 0.841 213 L CB 0.167 42.026 42.059 -0.334 0.000 1.225 213 L HN 0.371 nan 8.230 nan 0.000 0.414 214 F N 4.170 124.061 119.950 -0.098 0.000 2.404 214 F HA 0.440 4.967 4.527 -0.000 0.000 0.358 214 F C 0.573 176.292 175.800 -0.136 0.000 1.120 214 F CA -0.395 57.526 58.000 -0.132 0.000 1.144 214 F CB 0.852 39.722 39.000 -0.216 0.000 1.133 214 F HN 0.267 nan 8.300 nan 0.000 0.495 215 K N 2.919 123.376 120.400 0.095 0.000 2.292 215 K HA 0.319 4.639 4.320 -0.000 0.000 0.270 215 K C 0.017 176.650 176.600 0.056 0.000 1.062 215 K CA -0.483 55.845 56.287 0.068 0.000 0.916 215 K CB 1.071 33.647 32.500 0.126 0.000 1.166 215 K HN 0.698 nan 8.250 nan 0.000 0.458 216 T N -0.848 113.722 114.554 0.027 0.000 2.945 216 T HA 0.338 4.688 4.350 -0.000 0.000 0.286 216 T C -1.508 173.266 174.700 0.124 0.000 1.025 216 T CA -2.041 60.096 62.100 0.062 0.000 1.039 216 T CB 1.484 70.377 68.868 0.043 0.000 1.068 216 T HN 0.186 nan 8.240 nan 0.000 0.497 217 P HA -0.039 nan 4.420 nan 0.000 0.217 217 P C 1.624 179.032 177.300 0.179 0.000 1.148 217 P CA 1.385 64.563 63.100 0.129 0.000 0.828 217 P CB -0.473 31.288 31.700 0.102 0.000 0.783 218 G N -0.861 108.087 108.800 0.247 0.000 2.408 218 G HA2 0.282 4.242 3.960 -0.000 0.000 0.215 218 G HA3 0.282 4.242 3.960 -0.000 0.000 0.215 218 G C 0.737 175.951 174.900 0.522 0.000 1.156 218 G CA 0.827 46.126 45.100 0.330 0.000 0.793 218 G HN 0.656 nan 8.290 nan 0.000 0.535 219 G N -1.381 107.770 108.800 0.584 0.000 2.342 219 G HA2 0.497 4.457 3.960 -0.000 0.000 0.297 219 G HA3 0.497 4.457 3.960 -0.000 0.000 0.297 219 G C -1.052 173.970 174.900 0.204 0.000 1.313 219 G CA 0.240 45.650 45.100 0.518 0.000 0.830 219 G HN 0.875 nan 8.290 nan 0.000 0.506 220 S N -1.315 114.388 115.700 0.005 0.000 2.578 220 S HA 0.812 5.282 4.470 -0.000 0.000 0.301 220 S C -1.046 173.442 174.600 -0.187 0.000 1.091 220 S CA -0.749 57.382 58.200 -0.115 0.000 1.032 220 S CB 2.004 65.167 63.200 -0.062 0.000 1.064 220 S HN 1.627 nan 8.310 nan 0.000 0.508 221 L N 2.262 123.393 121.223 -0.153 0.000 2.406 221 L HA 0.568 4.908 4.340 -0.000 0.000 0.272 221 L C -1.740 175.201 176.870 0.117 0.000 0.980 221 L CA -0.713 54.099 54.840 -0.046 0.000 0.831 221 L CB 1.517 43.500 42.059 -0.127 0.000 1.253 221 L HN 0.863 nan 8.230 nan 0.000 0.406 222 Y N 4.918 125.199 120.300 -0.032 0.000 2.341 222 Y HA 0.427 4.977 4.550 -0.000 0.000 0.340 222 Y C -0.762 175.188 175.900 0.083 0.000 0.997 222 Y CA -0.106 57.994 58.100 -0.000 0.000 1.149 222 Y CB 0.386 38.805 38.460 -0.069 0.000 1.171 222 Y HN 0.663 nan 8.280 nan 0.000 0.494 223 H N 4.535 123.508 119.070 -0.162 0.000 2.638 223 H HA 0.229 4.785 4.556 -0.000 0.000 0.317 223 H C -0.053 175.251 175.328 -0.039 0.000 1.006 223 H CA 0.052 56.150 56.048 0.084 0.000 1.222 223 H CB 1.556 31.530 29.762 0.355 0.000 1.419 223 H HN 0.777 nan 8.280 nan 0.000 0.489 224 S N 2.574 118.379 115.700 0.175 0.000 2.577 224 S HA 0.206 4.676 4.470 -0.000 0.000 0.219 224 S C 1.390 176.160 174.600 0.284 0.000 0.962 224 S CA 0.210 58.578 58.200 0.280 0.000 0.921 224 S CB 0.177 63.703 63.200 0.543 0.000 0.789 224 S HN 0.949 nan 8.310 nan 0.000 0.497 225 G N 2.724 111.796 108.800 0.454 0.000 2.665 225 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.326 225 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.326 225 G C 0.242 175.329 174.900 0.313 0.000 1.231 225 G CA 0.797 46.152 45.100 0.426 0.000 0.992 225 G HN 0.516 nan 8.290 nan 0.000 0.549 226 D N 1.051 121.448 120.400 -0.005 0.000 2.501 226 D HA 0.414 5.054 4.640 -0.000 0.000 0.226 226 D C 0.761 177.007 176.300 -0.090 0.000 1.198 226 D CA 0.423 54.421 54.000 -0.004 0.000 0.830 226 D CB -0.088 40.606 40.800 -0.176 0.000 1.014 226 D HN 0.280 nan 8.370 nan 0.000 0.496 227 S N 0.635 116.329 115.700 -0.011 0.000 2.572 227 S HA 0.111 4.581 4.470 -0.000 0.000 0.279 227 S C 0.329 175.064 174.600 0.225 0.000 1.341 227 S CA -0.351 57.854 58.200 0.008 0.000 1.043 227 S CB 0.646 63.959 63.200 0.189 0.000 0.887 227 S HN 0.299 nan 8.310 nan 0.000 0.516 228 H N 0.449 119.629 119.070 0.185 0.000 2.408 228 H HA 0.233 4.789 4.556 -0.000 0.000 0.345 228 H C -0.277 175.215 175.328 0.273 0.000 1.547 228 H CA -0.686 55.484 56.048 0.203 0.000 1.447 228 H CB -0.083 29.761 29.762 0.136 0.000 1.686 228 H HN 0.623 nan 8.280 nan 0.000 0.625 229 Y N 0.139 120.611 120.300 0.287 0.000 2.411 229 Y HA 0.259 4.809 4.550 -0.000 0.000 0.333 229 Y C 0.391 176.261 175.900 -0.050 0.000 1.186 229 Y CA 0.411 58.630 58.100 0.198 0.000 1.381 229 Y CB 0.597 39.143 38.460 0.143 0.000 1.273 229 Y HN 0.462 nan 8.280 nan 0.000 0.546 230 S N 3.455 118.473 115.700 -1.136 0.000 2.579 230 S HA 0.312 4.782 4.470 -0.000 0.000 0.272 230 S C 0.014 173.873 174.600 -1.235 0.000 1.141 230 S CA -0.949 56.587 58.200 -1.107 0.000 0.843 230 S CB 0.920 63.287 63.200 -1.389 0.000 1.122 230 S HN 0.815 nan 8.310 nan 0.000 0.468 231 N N 1.366 119.622 118.700 -0.740 0.000 2.512 231 N HA -0.026 4.714 4.740 -0.000 0.000 0.183 231 N C 0.411 175.536 175.510 -0.642 0.000 1.073 231 N CA 0.898 53.599 53.050 -0.582 0.000 0.911 231 N CB -0.230 37.975 38.487 -0.470 0.000 0.964 231 N HN 0.619 nan 8.380 nan 0.000 0.447 232 Y N -0.768 119.142 120.300 -0.650 0.000 2.529 232 Y HA 0.051 4.601 4.550 0.000 0.000 0.290 232 Y C 1.323 176.879 175.900 -0.572 0.000 1.177 232 Y CA -0.055 57.742 58.100 -0.504 0.000 1.305 232 Y CB -0.253 38.043 38.460 -0.273 0.000 1.047 232 Y HN -0.010 nan 8.280 nan 0.000 0.522 233 Y N -0.337 119.681 120.300 -0.470 0.000 2.242 233 Y HA -0.198 4.352 4.550 -0.000 0.000 0.291 233 Y C 2.449 178.212 175.900 -0.227 0.000 1.137 233 Y CA 0.635 58.553 58.100 -0.304 0.000 1.181 233 Y CB -0.840 37.407 38.460 -0.355 0.000 0.989 233 Y HN 0.141 nan 8.280 nan 0.000 0.527 234 A N -0.082 122.698 122.820 -0.066 0.000 1.933 234 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 234 A C 2.320 179.885 177.584 -0.032 0.000 1.175 234 A CA 1.765 53.774 52.037 -0.047 0.000 0.628 234 A CB -0.596 18.364 19.000 -0.066 0.000 0.814 234 A HN 0.392 nan 8.150 nan 0.000 0.444 235 K N -0.860 119.496 120.400 -0.073 0.000 2.057 235 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 235 K C 1.809 178.479 176.600 0.117 0.000 1.049 235 K CA 1.866 58.150 56.287 -0.005 0.000 0.931 235 K CB -0.309 32.194 32.500 0.005 0.000 0.714 235 K HN 0.798 nan 8.250 nan 0.000 0.440 236 H N -1.787 117.390 119.070 0.179 0.000 2.428 236 H HA -0.019 4.537 4.556 -0.000 0.000 0.296 236 H C 2.019 177.446 175.328 0.164 0.000 1.062 236 H CA 0.545 56.738 56.048 0.242 0.000 1.350 236 H CB 0.073 29.998 29.762 0.271 0.000 1.403 236 H HN 0.376 nan 8.280 nan 0.000 0.533 237 G N 0.692 109.583 108.800 0.152 0.000 2.421 237 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 237 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 237 G C 1.493 176.426 174.900 0.056 0.000 1.143 237 G CA 0.526 45.661 45.100 0.057 0.000 0.784 237 G HN 0.315 nan 8.290 nan 0.000 0.541 238 N N 0.740 119.472 118.700 0.054 0.000 2.250 238 N HA -0.016 4.723 4.740 -0.000 0.000 0.181 238 N C 1.996 177.502 175.510 -0.006 0.000 1.017 238 N CA 0.861 53.925 53.050 0.023 0.000 0.866 238 N CB -0.106 38.391 38.487 0.016 0.000 0.985 238 N HN 0.467 nan 8.380 nan 0.000 0.429 239 E N -0.754 119.438 120.200 -0.013 0.000 2.318 239 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 239 E C -0.077 176.242 176.600 -0.468 0.000 0.998 239 E CA 0.517 56.790 56.400 -0.212 0.000 0.859 239 E CB 0.325 29.898 29.700 -0.211 0.000 0.812 239 E HN 0.405 nan 8.360 nan 0.000 0.492 240 H N -0.391 118.682 119.070 0.005 0.000 2.865 240 H HA 0.266 4.822 4.556 -0.000 0.000 0.372 240 H C -0.941 174.372 175.328 -0.023 0.000 1.173 240 H CA -0.858 55.169 56.048 -0.036 0.000 1.147 240 H CB 1.533 31.253 29.762 -0.070 0.000 1.805 240 H HN -0.125 nan 8.280 nan 0.000 0.553 241 Q N 2.002 121.859 119.800 0.094 0.000 2.406 241 Q HA 0.339 4.679 4.340 -0.000 0.000 0.242 241 Q C -1.029 174.983 176.000 0.019 0.000 1.036 241 Q CA -0.174 55.658 55.803 0.049 0.000 0.904 241 Q CB -0.256 28.511 28.738 0.048 0.000 1.244 241 Q HN 0.401 nan 8.270 nan 0.000 0.478 242 I N 3.733 124.295 120.570 -0.014 0.000 2.336 242 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 242 I C 0.299 176.317 176.117 -0.165 0.000 0.991 242 I CA -0.385 60.870 61.300 -0.075 0.000 1.227 242 I CB 1.524 39.469 38.000 -0.091 0.000 1.366 242 I HN 0.648 nan 8.210 nan 0.000 0.466 243 D N 4.358 124.579 120.400 -0.297 0.000 2.527 243 D HA 0.110 4.750 4.640 -0.000 0.000 0.249 243 D C 0.287 176.236 176.300 -0.586 0.000 1.029 243 D CA 1.221 54.843 54.000 -0.630 0.000 0.951 243 D CB 0.499 40.538 40.800 -1.269 0.000 1.093 243 D HN 0.164 nan 8.370 nan 0.000 0.464 244 V N 0.986 120.626 119.914 -0.456 0.000 2.459 244 V HA 0.670 4.790 4.120 -0.000 0.000 0.295 244 V C -0.304 175.645 176.094 -0.242 0.000 1.029 244 V CA -0.850 61.241 62.300 -0.349 0.000 0.874 244 V CB 1.575 33.224 31.823 -0.291 0.000 0.985 244 V HN 0.209 nan 8.190 nan 0.000 0.438 245 A N 5.657 128.299 122.820 -0.297 0.000 2.343 245 A HA 0.902 5.222 4.320 -0.000 0.000 0.316 245 A C -1.105 176.270 177.584 -0.348 0.000 1.104 245 A CA -0.504 51.384 52.037 -0.249 0.000 0.768 245 A CB 1.005 19.799 19.000 -0.344 0.000 1.213 245 A HN 0.781 nan 8.150 nan 0.000 0.456 246 L N 2.272 123.286 121.223 -0.348 0.000 2.333 246 L HA 0.731 5.071 4.340 -0.000 0.000 0.280 246 L C 0.541 177.063 176.870 -0.582 0.000 1.004 246 L CA -0.345 54.053 54.840 -0.736 0.000 0.820 246 L CB 2.303 43.657 42.059 -1.175 0.000 1.247 246 L HN 0.841 nan 8.230 nan 0.000 0.416 247 G N 0.838 109.349 108.800 -0.482 0.000 2.571 247 G HA2 0.446 4.406 3.960 -0.000 0.000 0.304 247 G HA3 0.446 4.406 3.960 -0.000 0.000 0.304 247 G C -1.043 174.060 174.900 0.338 0.000 1.314 247 G CA -0.427 44.672 45.100 -0.001 0.000 0.975 247 G HN 0.407 nan 8.290 nan 0.000 0.485 248 S N 0.711 116.735 115.700 0.540 0.000 2.481 248 S HA 0.231 4.701 4.470 -0.000 0.000 0.282 248 S C -0.736 174.112 174.600 0.413 0.000 1.243 248 S CA -0.002 58.514 58.200 0.527 0.000 1.078 248 S CB -0.047 63.331 63.200 0.296 0.000 0.916 248 S HN 0.464 nan 8.310 nan 0.000 0.495 249 Y N 2.517 123.012 120.300 0.326 0.000 2.509 249 Y HA 0.747 5.297 4.550 -0.000 0.000 0.341 249 Y C 0.215 176.278 175.900 0.273 0.000 1.038 249 Y CA -0.380 57.860 58.100 0.234 0.000 1.089 249 Y CB 1.569 40.126 38.460 0.161 0.000 1.241 249 Y HN 0.728 nan 8.280 nan 0.000 0.468 250 G N 3.084 111.598 108.800 -0.476 0.000 2.355 250 G HA2 0.296 4.256 3.960 -0.000 0.000 0.296 250 G HA3 0.296 4.256 3.960 -0.000 0.000 0.296 250 G C -2.071 172.722 174.900 -0.179 0.000 1.507 250 G CA -1.116 43.843 45.100 -0.236 0.000 0.823 250 G HN 0.554 nan 8.290 nan 0.000 0.569 251 E N 0.947 121.161 120.200 0.024 0.000 2.044 251 E HA 0.297 4.647 4.350 -0.000 0.000 0.282 251 E C 0.139 176.782 176.600 0.072 0.000 1.031 251 E CA -0.547 55.867 56.400 0.022 0.000 0.824 251 E CB 0.159 29.864 29.700 0.007 0.000 1.076 251 E HN 0.342 nan 8.360 nan 0.000 0.395 252 N N 5.889 124.634 118.700 0.075 0.000 2.452 252 N HA 0.104 4.844 4.740 -0.000 0.000 0.266 252 N C -2.204 173.247 175.510 -0.099 0.000 1.209 252 N CA -0.854 52.221 53.050 0.042 0.000 0.929 252 N CB 0.542 39.070 38.487 0.069 0.000 1.063 252 N HN 0.391 nan 8.380 nan 0.000 0.472 253 P HA 0.070 nan 4.420 nan 0.000 0.271 253 P C 0.186 177.428 177.300 -0.097 0.000 1.244 253 P CA -0.316 62.666 63.100 -0.197 0.000 0.793 253 P CB 0.730 32.259 31.700 -0.284 0.000 0.984 254 R N 0.826 121.284 120.500 -0.071 0.000 2.484 254 R HA 0.255 4.595 4.340 -0.000 0.000 0.293 254 R C 0.995 177.275 176.300 -0.033 0.000 1.023 254 R CA 1.206 57.282 56.100 -0.040 0.000 1.037 254 R CB -0.950 29.332 30.300 -0.030 0.000 0.951 254 R HN 0.827 nan 8.270 nan 0.000 0.418 255 G N 3.899 112.687 108.800 -0.019 0.000 2.153 255 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 255 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 255 G C -0.018 174.878 174.900 -0.008 0.000 0.994 255 G CA 0.267 45.360 45.100 -0.011 0.000 0.698 255 G HN 0.562 nan 8.290 nan 0.000 0.521 256 I N 0.443 121.007 120.570 -0.009 0.000 2.582 256 I HA 0.473 4.642 4.170 -0.000 0.000 0.292 256 I C -0.396 175.730 176.117 0.016 0.000 1.066 256 I CA -0.753 60.553 61.300 0.010 0.000 1.053 256 I CB 2.530 40.541 38.000 0.019 0.000 1.241 256 I HN 0.002 nan 8.210 nan 0.000 0.421 257 T N 3.228 117.780 114.554 -0.004 0.000 2.833 257 T HA 0.278 4.628 4.350 -0.000 0.000 0.297 257 T C -0.160 174.449 174.700 -0.151 0.000 1.015 257 T CA -0.301 61.760 62.100 -0.065 0.000 0.963 257 T CB 1.606 70.415 68.868 -0.098 0.000 0.955 257 T HN 0.670 nan 8.240 nan 0.000 0.449 258 D N 1.368 121.707 120.400 -0.101 0.000 2.266 258 D HA 0.153 4.792 4.640 -0.000 0.000 0.304 258 D C 0.373 176.598 176.300 -0.126 0.000 1.080 258 D CA 0.341 54.275 54.000 -0.111 0.000 0.850 258 D CB 0.626 41.463 40.800 0.062 0.000 1.515 258 D HN 0.200 nan 8.370 nan 0.000 0.531 262 S N 1.035 116.942 115.700 0.346 0.000 2.387 262 S HA -0.137 4.333 4.470 -0.000 0.000 0.230 262 S C 2.392 177.034 174.600 0.070 0.000 1.035 262 S CA 1.427 59.730 58.200 0.171 0.000 1.014 262 S CB -1.190 62.111 63.200 0.168 0.000 0.836 262 S HN 1.432 nan 8.310 nan 0.000 0.466 263 A N 2.118 124.983 122.820 0.076 0.000 1.930 263 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 263 A C 1.204 178.770 177.584 -0.031 0.000 1.175 263 A CA 1.054 53.115 52.037 0.040 0.000 0.627 263 A CB -0.613 18.405 19.000 0.030 0.000 0.815 263 A HN 0.490 nan 8.150 nan 0.000 0.443 270 E N 0.793 120.770 120.200 -0.372 0.000 2.072 270 E HA 0.069 4.419 4.350 -0.000 0.000 0.191 270 E C 2.626 179.228 176.600 0.004 0.000 0.985 270 E CA 1.404 57.836 56.400 0.053 0.000 0.801 270 E CB -0.078 29.764 29.700 0.236 0.000 0.750 270 E HN 0.390 nan 8.360 nan 0.000 0.452 271 A N 0.858 123.650 122.820 -0.045 0.000 1.898 271 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 271 A C 2.101 179.639 177.584 -0.077 0.000 1.181 271 A CA 0.951 52.976 52.037 -0.021 0.000 0.620 271 A CB -0.473 18.546 19.000 0.031 0.000 0.819 271 A HN 0.299 nan 8.150 nan 0.000 0.442 272 L N -1.396 119.710 121.223 -0.195 0.000 2.492 272 L HA 0.007 4.347 4.340 -0.000 0.000 0.223 272 L C 0.051 176.833 176.870 -0.148 0.000 1.132 272 L CA 0.457 55.156 54.840 -0.234 0.000 0.850 272 L CB -0.620 41.160 42.059 -0.464 0.000 0.966 272 L HN 0.517 nan 8.230 nan 0.000 0.454 273 N N -0.462 118.179 118.700 -0.098 0.000 2.740 273 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 273 N C 0.120 175.605 175.510 -0.041 0.000 1.062 273 N CA 0.424 53.464 53.050 -0.018 0.000 0.704 273 N CB -0.913 37.584 38.487 0.016 0.000 0.968 273 N HN 0.459 nan 8.380 nan 0.000 0.547 274 A N 0.085 122.823 122.820 -0.137 0.000 2.327 274 A HA 0.408 4.728 4.320 -0.000 0.000 0.255 274 A C 1.278 178.860 177.584 -0.005 0.000 1.099 274 A CA 0.099 52.040 52.037 -0.161 0.000 0.801 274 A CB 0.540 19.347 19.000 -0.322 0.000 1.062 274 A HN 0.162 nan 8.150 nan 0.000 0.496 275 K N -0.866 119.521 120.400 -0.022 0.000 2.365 275 K HA 0.266 4.586 4.320 -0.000 0.000 0.195 275 K C -0.534 176.139 176.600 0.122 0.000 1.079 275 K CA 0.698 57.064 56.287 0.131 0.000 0.979 275 K CB 0.645 33.289 32.500 0.241 0.000 0.929 275 K HN 0.418 nan 8.250 nan 0.000 0.523 276 V N 1.746 121.636 119.914 -0.040 0.000 2.623 276 V HA 0.312 4.432 4.120 -0.000 0.000 0.304 276 V C -0.712 175.230 176.094 -0.254 0.000 1.054 276 V CA -0.994 61.239 62.300 -0.111 0.000 0.882 276 V CB 2.423 34.154 31.823 -0.154 0.000 1.002 276 V HN -0.276 nan 8.190 nan 0.000 0.424 277 V N 6.244 126.018 119.914 -0.234 0.000 2.357 277 V HA 0.537 4.657 4.120 -0.000 0.000 0.284 277 V C -0.315 175.612 176.094 -0.280 0.000 1.018 277 V CA -0.263 61.836 62.300 -0.336 0.000 0.841 277 V CB 1.567 33.126 31.823 -0.440 0.000 0.991 277 V HN 0.715 nan 8.190 nan 0.000 0.437 278 I N 8.011 128.373 120.570 -0.346 0.000 2.382 278 I HA 0.408 4.578 4.170 -0.000 0.000 0.286 278 I C -2.323 173.589 176.117 -0.340 0.000 1.002 278 I CA -2.045 59.077 61.300 -0.296 0.000 1.135 278 I CB 2.544 40.322 38.000 -0.369 0.000 1.288 278 I HN 0.408 nan 8.210 nan 0.000 0.448 279 P HA 0.236 nan 4.420 nan 0.000 0.275 279 P C -1.057 176.293 177.300 0.084 0.000 1.227 279 P CA 0.192 63.229 63.100 -0.105 0.000 0.781 279 P CB 0.599 32.158 31.700 -0.236 0.000 0.906 280 F N -0.613 119.400 119.950 0.105 0.000 2.790 280 F HA 0.486 5.013 4.527 0.000 0.000 0.337 280 F C 1.201 177.278 175.800 0.462 0.000 1.163 280 F CA -1.298 56.744 58.000 0.070 0.000 0.997 280 F CB 1.289 40.051 39.000 -0.396 0.000 1.437 280 F HN 0.491 nan 8.300 nan 0.000 0.512 281 H N -0.493 118.829 119.070 0.420 0.000 4.515 281 H HA -0.252 4.304 4.556 -0.000 0.000 0.114 281 H C 1.567 176.995 175.328 0.167 0.000 0.658 281 H CA 1.562 57.697 56.048 0.145 0.000 1.231 281 H CB -1.348 28.469 29.762 0.092 0.000 0.647 281 H HN 0.820 nan 8.280 nan 0.000 0.590 282 H N 0.773 120.125 119.070 0.469 0.000 2.545 282 H HA -0.047 4.509 4.556 -0.000 0.000 0.282 282 H C 1.576 177.082 175.328 0.296 0.000 1.020 282 H CA 1.225 57.480 56.048 0.344 0.000 1.243 282 H CB -0.077 29.917 29.762 0.386 0.000 1.377 282 H HN 0.727 nan 8.280 nan 0.000 0.581 283 D N 1.117 121.450 120.400 -0.111 0.000 2.194 283 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 283 D C 2.060 178.267 176.300 -0.156 0.000 0.964 283 D CA 0.144 54.046 54.000 -0.164 0.000 0.846 283 D CB -0.398 40.161 40.800 -0.400 0.000 0.962 283 D HN 0.429 nan 8.370 nan 0.000 0.490 284 I N -0.848 119.579 120.570 -0.238 0.000 2.400 284 I HA 0.068 4.238 4.170 -0.000 0.000 0.248 284 I C 0.131 175.993 176.117 -0.426 0.000 1.109 284 I CA 0.501 61.483 61.300 -0.530 0.000 1.425 284 I CB 0.223 37.668 38.000 -0.925 0.000 1.094 284 I HN -0.075 nan 8.210 nan 0.000 0.425 285 W N 0.523 121.927 121.300 0.174 0.000 2.429 285 W HA 0.281 4.941 4.660 -0.000 0.000 0.314 285 W C 1.792 178.450 176.519 0.232 0.000 1.062 285 W CA -0.327 57.158 57.345 0.234 0.000 1.211 285 W CB 1.285 30.963 29.460 0.364 0.000 1.305 285 W HN 0.009 nan 8.180 nan 0.000 0.476 286 S N 0.944 116.917 115.700 0.455 0.000 2.365 286 S HA -0.341 4.129 4.470 -0.000 0.000 0.225 286 S C 1.567 176.299 174.600 0.219 0.000 1.039 286 S CA 1.916 60.280 58.200 0.274 0.000 1.033 286 S CB -0.497 62.830 63.200 0.211 0.000 0.887 286 S HN 0.693 nan 8.310 nan 0.000 0.447 287 N N 1.045 119.864 118.700 0.199 0.000 2.512 287 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 287 N C 0.761 176.192 175.510 -0.132 0.000 1.073 287 N CA 0.713 53.763 53.050 -0.000 0.000 0.911 287 N CB -0.790 37.630 38.487 -0.111 0.000 0.964 287 N HN 0.582 nan 8.380 nan 0.000 0.447 288 F N 0.612 120.669 119.950 0.179 0.000 2.653 288 F HA 0.238 4.765 4.527 -0.000 0.000 0.304 288 F C 1.038 176.914 175.800 0.126 0.000 1.092 288 F CA -0.750 57.339 58.000 0.149 0.000 1.279 288 F CB 0.066 39.198 39.000 0.221 0.000 1.044 288 F HN -0.028 nan 8.300 nan 0.000 0.564 289 Q N 2.354 122.311 119.800 0.261 0.000 2.687 289 Q HA 0.153 4.493 4.340 -0.000 0.000 0.341 289 Q C -0.605 175.492 176.000 0.163 0.000 1.074 289 Q CA 0.228 56.157 55.803 0.210 0.000 1.115 289 Q CB 0.436 29.271 28.738 0.162 0.000 0.996 289 Q HN 0.349 nan 8.270 nan 0.000 0.397 290 A N 4.261 127.193 122.820 0.188 0.000 2.469 290 A HA 0.412 4.732 4.320 -0.000 0.000 0.299 290 A C -1.458 176.262 177.584 0.228 0.000 1.098 290 A CA -0.778 51.325 52.037 0.110 0.000 0.737 290 A CB 1.872 20.760 19.000 -0.186 0.000 1.312 290 A HN 0.777 nan 8.150 nan 0.000 0.414 291 D N 1.333 121.873 120.400 0.234 0.000 2.454 291 D HA 0.422 5.062 4.640 -0.000 0.000 0.225 291 D C -1.588 174.895 176.300 0.306 0.000 1.081 291 D CA -1.902 52.246 54.000 0.247 0.000 0.864 291 D CB 1.360 42.265 40.800 0.175 0.000 1.040 291 D HN 0.141 nan 8.370 nan 0.000 0.517 292 P HA -0.142 nan 4.420 nan 0.000 0.228 292 P C 1.035 178.309 177.300 -0.044 0.000 1.151 292 P CA 0.572 63.648 63.100 -0.040 0.000 0.770 292 P CB 0.493 32.118 31.700 -0.125 0.000 0.786 293 Q N 0.277 120.109 119.800 0.053 0.000 2.364 293 Q HA -0.119 4.221 4.340 -0.000 0.000 0.207 293 Q C 1.889 177.924 176.000 0.058 0.000 0.970 293 Q CA 0.995 56.828 55.803 0.050 0.000 0.888 293 Q CB -0.230 28.550 28.738 0.071 0.000 0.951 293 Q HN 0.519 nan 8.270 nan 0.000 0.469 294 E N 0.203 120.449 120.200 0.078 0.000 2.106 294 E HA -0.133 4.216 4.350 -0.000 0.000 0.192 294 E C 1.977 178.615 176.600 0.063 0.000 0.984 294 E CA 0.672 57.128 56.400 0.094 0.000 0.806 294 E CB -0.067 29.728 29.700 0.159 0.000 0.750 294 E HN 0.347 nan 8.360 nan 0.000 0.458 295 I N 0.792 121.347 120.570 -0.025 0.000 2.226 295 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 295 I C 2.590 178.761 176.117 0.089 0.000 1.100 295 I CA 0.933 62.212 61.300 -0.035 0.000 1.374 295 I CB -0.138 37.729 38.000 -0.221 0.000 1.057 295 I HN -0.012 nan 8.210 nan 0.000 0.413 296 R N 1.061 121.603 120.500 0.070 0.000 2.066 296 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 296 R C 2.067 178.500 176.300 0.222 0.000 1.131 296 R CA 1.596 57.780 56.100 0.141 0.000 0.955 296 R CB -0.864 29.476 30.300 0.066 0.000 0.851 296 R HN 0.133 nan 8.270 nan 0.000 0.432 297 V N 0.874 120.874 119.914 0.143 0.000 2.343 297 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 297 V C 2.311 178.489 176.094 0.138 0.000 1.051 297 V CA 1.834 64.207 62.300 0.122 0.000 1.036 297 V CB -0.433 31.439 31.823 0.083 0.000 0.654 297 V HN 0.308 nan 8.190 nan 0.000 0.451 298 L N -1.737 119.580 121.223 0.158 0.000 2.141 298 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 298 L C 2.274 179.277 176.870 0.222 0.000 1.094 298 L CA 1.789 56.724 54.840 0.157 0.000 0.763 298 L CB -0.478 41.673 42.059 0.154 0.000 0.908 298 L HN 0.532 nan 8.230 nan 0.000 0.437 299 W N 1.213 122.578 121.300 0.107 0.000 2.381 299 W HA -0.099 4.561 4.660 -0.000 0.000 0.301 299 W C 1.699 178.266 176.519 0.080 0.000 1.205 299 W CA 0.799 58.234 57.345 0.150 0.000 1.285 299 W CB 0.198 29.738 29.460 0.134 0.000 1.133 299 W HN -0.037 nan 8.180 nan 0.000 0.521 303 K N 1.653 121.610 120.400 -0.739 0.000 2.059 303 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 303 K C 0.952 177.202 176.600 -0.582 0.000 1.050 303 K CA 2.315 58.078 56.287 -0.874 0.000 0.927 303 K CB -0.222 31.479 32.500 -1.331 0.000 0.714 303 K HN 0.005 nan 8.250 nan 0.000 0.447 304 D N 0.585 120.721 120.400 -0.440 0.000 2.091 304 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 304 D C 2.179 178.324 176.300 -0.257 0.000 0.980 304 D CA 1.043 54.870 54.000 -0.288 0.000 0.831 304 D CB -0.234 40.435 40.800 -0.219 0.000 0.987 304 D HN 0.305 nan 8.370 nan 0.000 0.460 305 R N 0.101 120.440 120.500 -0.269 0.000 2.096 305 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 305 R C 1.448 177.602 176.300 -0.243 0.000 1.127 305 R CA 0.916 56.885 56.100 -0.219 0.000 0.968 305 R CB -0.015 30.168 30.300 -0.194 0.000 0.861 305 R HN 0.052 nan 8.270 nan 0.000 0.440 306 L N 0.922 121.914 121.223 -0.385 0.000 2.640 306 L HA 0.191 4.531 4.340 -0.000 0.000 0.230 306 L C 0.093 176.772 176.870 -0.318 0.000 1.123 306 L CA 0.674 55.278 54.840 -0.393 0.000 0.900 306 L CB -0.008 41.670 42.059 -0.635 0.000 1.146 306 L HN 0.067 nan 8.230 nan 0.000 0.484 307 K N -0.129 120.097 120.400 -0.290 0.000 3.278 307 K HA -0.244 4.076 4.320 -0.000 0.000 0.270 307 K C -0.799 175.786 176.600 -0.024 0.000 0.955 307 K CA 0.250 56.451 56.287 -0.144 0.000 0.723 307 K CB -1.467 30.993 32.500 -0.065 0.000 1.382 307 K HN 0.032 nan 8.250 nan 0.000 0.461 308 Y N 0.005 120.216 120.300 -0.148 0.000 2.610 308 Y HA 0.094 4.644 4.550 -0.000 0.000 0.332 308 Y C 1.776 177.619 175.900 -0.095 0.000 1.201 308 Y CA 0.290 58.285 58.100 -0.175 0.000 1.465 308 Y CB 0.724 38.868 38.460 -0.528 0.000 1.283 308 Y HN 0.327 nan 8.280 nan 0.000 0.563 309 G N 3.540 112.480 108.800 0.233 0.000 3.605 309 G HA2 0.300 4.260 3.960 -0.000 0.000 0.277 309 G HA3 0.300 4.260 3.960 -0.000 0.000 0.277 309 G C -0.383 174.684 174.900 0.278 0.000 1.093 309 G CA -0.142 45.086 45.100 0.214 0.000 0.821 309 G HN 0.469 nan 8.290 nan 0.000 0.532 310 F N -1.669 118.414 119.950 0.221 0.000 2.664 310 F HA 0.846 5.373 4.527 0.000 0.000 0.329 310 F C -0.567 175.319 175.800 0.144 0.000 1.090 310 F CA -1.830 56.237 58.000 0.111 0.000 0.978 310 F CB 1.546 40.530 39.000 -0.027 0.000 1.378 310 F HN -0.332 nan 8.300 nan 0.000 0.495 311 K N 1.627 122.074 120.400 0.079 0.000 2.378 311 K HA 0.465 4.785 4.320 -0.000 0.000 0.252 311 K C -2.920 173.495 176.600 -0.308 0.000 0.931 311 K CA -2.009 54.034 56.287 -0.406 0.000 0.794 311 K CB 2.432 34.622 32.500 -0.516 0.000 1.181 311 K HN 0.360 nan 8.250 nan 0.000 0.425 312 P HA 0.137 nan 4.420 nan 0.000 0.274 312 P C -1.100 176.148 177.300 -0.086 0.000 1.231 312 P CA -0.152 62.796 63.100 -0.254 0.000 0.790 312 P CB 0.484 32.013 31.700 -0.284 0.000 0.951 313 F N 2.285 122.109 119.950 -0.209 0.000 2.653 313 F HA 0.447 4.974 4.527 -0.000 0.000 0.327 313 F C -0.909 174.848 175.800 -0.073 0.000 1.195 313 F CA -0.936 56.981 58.000 -0.139 0.000 0.993 313 F CB 0.992 39.864 39.000 -0.214 0.000 1.259 313 F HN 0.076 nan 8.300 nan 0.000 0.478 314 I N 6.454 126.710 120.570 -0.523 0.000 2.301 314 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 314 I C -0.598 175.349 176.117 -0.284 0.000 1.046 314 I CA -0.303 60.840 61.300 -0.262 0.000 1.282 314 I CB 0.276 38.224 38.000 -0.085 0.000 1.409 314 I HN 0.528 nan 8.210 nan 0.000 0.484 315 W N 6.078 127.293 121.300 -0.141 0.000 2.260 315 W HA 0.408 5.068 4.660 0.000 0.000 0.366 315 W C -0.259 176.480 176.519 0.367 0.000 1.315 315 W CA -0.484 56.914 57.345 0.088 0.000 1.458 315 W CB 1.153 30.683 29.460 0.115 0.000 1.255 315 W HN 0.319 nan 8.180 nan 0.000 0.671 316 Q N 1.172 121.284 119.800 0.519 0.000 2.372 316 Q HA 0.322 4.662 4.340 -0.000 0.000 0.273 316 Q C -0.870 175.082 176.000 -0.080 0.000 1.078 316 Q CA -1.060 54.896 55.803 0.256 0.000 0.806 316 Q CB 1.916 30.690 28.738 0.059 0.000 1.332 316 Q HN 0.181 nan 8.270 nan 0.000 0.435 317 V N 1.256 120.950 119.914 -0.366 0.000 2.599 317 V HA 0.258 4.378 4.120 -0.000 0.000 0.300 317 V C 1.415 177.289 176.094 -0.366 0.000 1.034 317 V CA 1.668 63.501 62.300 -0.779 0.000 1.115 317 V CB 0.241 31.450 31.823 -1.023 0.000 0.934 317 V HN 1.077 nan 8.190 nan 0.000 0.485 318 G N 3.486 112.033 108.800 -0.422 0.000 2.176 318 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.253 318 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.253 318 G C 0.535 175.634 174.900 0.332 0.000 0.979 318 G CA -0.081 44.899 45.100 -0.200 0.000 0.641 318 G HN 1.361 nan 8.290 nan 0.000 0.530 319 G N -0.370 108.445 108.800 0.025 0.000 2.572 319 G HA2 0.526 4.486 3.960 -0.000 0.000 0.261 319 G HA3 0.526 4.486 3.960 -0.000 0.000 0.261 319 G C -0.139 174.950 174.900 0.315 0.000 1.197 319 G CA 0.250 45.319 45.100 -0.053 0.000 0.870 319 G HN 0.513 nan 8.290 nan 0.000 0.548 320 K N -0.376 120.243 120.400 0.365 0.000 2.164 320 K HA 0.583 4.903 4.320 -0.000 0.000 0.258 320 K C -1.797 174.939 176.600 0.226 0.000 0.951 320 K CA -0.783 55.599 56.287 0.157 0.000 0.844 320 K CB 1.347 33.864 32.500 0.029 0.000 1.099 320 K HN 0.304 nan 8.250 nan 0.000 0.435 321 F N 1.945 121.784 119.950 -0.185 0.000 2.539 321 F HA 0.366 4.893 4.527 -0.000 0.000 0.318 321 F C -1.200 174.355 175.800 -0.410 0.000 1.135 321 F CA -0.379 57.346 58.000 -0.458 0.000 0.915 321 F CB 2.076 40.485 39.000 -0.986 0.000 1.176 321 F HN 0.402 nan 8.300 nan 0.000 0.440 322 T N 5.801 119.770 114.554 -0.975 0.000 2.842 322 T HA 0.116 4.466 4.350 -0.000 0.000 0.308 322 T C -0.834 173.293 174.700 -0.956 0.000 1.041 322 T CA -0.358 61.301 62.100 -0.736 0.000 0.964 322 T CB 0.498 69.076 68.868 -0.483 0.000 0.972 322 T HN 0.644 nan 8.240 nan 0.000 0.460 323 W N 6.596 127.309 121.300 -0.978 0.000 2.272 323 W HA 0.272 4.932 4.660 -0.000 0.000 0.318 323 W C -2.369 173.807 176.519 -0.572 0.000 1.255 323 W CA -2.627 54.251 57.345 -0.778 0.000 1.200 323 W CB 1.577 30.482 29.460 -0.925 0.000 1.170 323 W HN 0.427 nan 8.180 nan 0.000 0.549 324 P HA -0.068 nan 4.420 nan 0.000 0.261 324 P C 1.618 178.423 177.300 -0.824 0.000 1.352 324 P CA 0.100 62.278 63.100 -1.538 0.000 0.891 324 P CB 0.212 30.745 31.700 -1.945 0.000 1.383 325 L N 0.809 121.641 121.223 -0.652 0.000 2.079 325 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 325 L C 0.561 177.148 176.870 -0.473 0.000 1.081 325 L CA 2.182 56.735 54.840 -0.477 0.000 0.752 325 L CB -0.768 41.054 42.059 -0.394 0.000 0.896 325 L HN -0.018 nan 8.230 nan 0.000 0.433 326 D N -0.712 119.273 120.400 -0.692 0.000 2.369 326 D HA -0.034 4.606 4.640 -0.000 0.000 0.211 326 D C 1.840 177.831 176.300 -0.515 0.000 1.077 326 D CA 0.200 53.785 54.000 -0.692 0.000 0.842 326 D CB 0.266 40.374 40.800 -1.152 0.000 0.947 326 D HN 0.540 nan 8.370 nan 0.000 0.509 327 K N 0.360 120.540 120.400 -0.366 0.000 2.442 327 K HA -0.095 4.225 4.320 -0.000 0.000 0.198 327 K C 0.329 176.817 176.600 -0.186 0.000 1.044 327 K CA 1.100 57.317 56.287 -0.116 0.000 0.948 327 K CB 0.235 32.721 32.500 -0.022 0.000 0.762 327 K HN -0.185 nan 8.250 nan 0.000 0.472 328 D N 0.007 120.275 120.400 -0.219 0.000 2.469 328 D HA 0.060 4.700 4.640 -0.000 0.000 0.215 328 D C 0.408 176.584 176.300 -0.206 0.000 1.154 328 D CA -0.059 53.776 54.000 -0.275 0.000 0.832 328 D CB 0.369 41.081 40.800 -0.146 0.000 1.008 328 D HN 0.172 nan 8.370 nan 0.000 0.506 329 N N 0.165 118.844 118.700 -0.036 0.000 2.331 329 N HA -0.053 4.687 4.740 -0.000 0.000 0.180 329 N C 0.693 176.427 175.510 0.373 0.000 1.019 329 N CA 0.284 53.456 53.050 0.204 0.000 0.881 329 N CB 0.097 38.771 38.487 0.311 0.000 0.972 329 N HN 0.100 nan 8.380 nan 0.000 0.435 330 F N -0.699 119.438 119.950 0.311 0.000 2.563 330 F HA -0.333 4.194 4.527 -0.000 0.000 0.667 330 F C 0.312 176.057 175.800 -0.092 0.000 0.490 330 F CA 1.540 59.617 58.000 0.128 0.000 0.776 330 F CB -0.774 38.237 39.000 0.019 0.000 1.646 330 F HN 0.027 nan 8.300 nan 0.000 0.262 331 E N -1.610 118.642 120.200 0.087 0.000 2.317 331 E HA 0.454 4.804 4.350 -0.000 0.000 0.270 331 E C -1.510 175.063 176.600 -0.046 0.000 0.885 331 E CA -0.921 55.383 56.400 -0.161 0.000 0.760 331 E CB 2.496 32.205 29.700 0.015 0.000 1.227 331 E HN 0.152 nan 8.360 nan 0.000 0.434 332 Y N 2.217 122.383 120.300 -0.224 0.000 2.334 332 Y HA 0.324 4.874 4.550 -0.000 0.000 0.328 332 Y C -0.887 175.098 175.900 0.141 0.000 1.130 332 Y CA -0.306 57.854 58.100 0.101 0.000 1.163 332 Y CB 1.004 39.631 38.460 0.278 0.000 1.207 332 Y HN 0.486 nan 8.280 nan 0.000 0.471 333 H N 5.103 123.725 119.070 -0.746 0.000 2.717 333 H HA 0.264 4.820 4.556 -0.000 0.000 0.366 333 H C -1.336 173.400 175.328 -0.987 0.000 1.132 333 H CA -0.695 54.984 56.048 -0.616 0.000 1.180 333 H CB 1.056 30.696 29.762 -0.202 0.000 1.678 333 H HN 0.756 nan 8.280 nan 0.000 0.537 334 Y N 2.775 122.696 120.300 -0.632 0.000 2.550 334 Y HA 0.070 4.620 4.550 -0.000 0.000 0.343 334 Y C -1.556 174.361 175.900 0.028 0.000 1.245 334 Y CA -1.254 56.753 58.100 -0.156 0.000 1.462 334 Y CB -0.326 38.107 38.460 -0.044 0.000 1.340 334 Y HN 0.514 nan 8.280 nan 0.000 0.604 335 P HA 0.073 nan 4.420 nan 0.000 0.266 335 P C 0.024 177.457 177.300 0.222 0.000 1.193 335 P CA 0.237 63.485 63.100 0.246 0.000 0.770 335 P CB 0.629 32.481 31.700 0.254 0.000 0.836 336 R N 1.677 122.304 120.500 0.211 0.000 2.335 336 R HA 0.288 4.628 4.340 -0.000 0.000 0.210 336 R C 1.066 177.491 176.300 0.209 0.000 0.892 336 R CA 0.469 56.700 56.100 0.217 0.000 1.048 336 R CB 0.126 30.559 30.300 0.222 0.000 1.067 336 R HN 0.823 nan 8.270 nan 0.000 0.524 337 G N 1.258 110.140 108.800 0.137 0.000 2.693 337 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.226 337 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.226 337 G C -0.183 174.808 174.900 0.152 0.000 1.354 337 G CA -0.375 44.736 45.100 0.018 0.000 0.873 337 G HN 0.171 nan 8.290 nan 0.000 0.562 338 F N 0.000 119.974 119.950 0.041 0.000 2.286 338 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 338 F CA 0.000 58.018 58.000 0.030 0.000 1.383 338 F CB 0.000 39.014 39.000 0.023 0.000 1.145 338 F HN 0.000 nan 8.300 nan 0.000 0.574