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 3fir_1_A DATA FIRST_RESID 21 DATA SEQUENCE DVNLYGPGGP HTALKDIANK YSEKTGVKVN VNFGPQATWF EKAKKDADIL DATA SEQUENCE FGASDQSALA IASDFGKDFN VSKIKPLYFR EAIILTQKGN PLKIKGLKDL DATA SEQUENCE ANKKVRIVVP EGAGESNTSG TGVWEDMIGR TQDIKTIQNF RNNIVAFVPN DATA SEQUENCE SGSARKLFAQ DQADAWITWI DWSKSNPDIG TAVAIEKDLV VYRTFNVIAK DATA SEQUENCE EGASKETQDF IAYLSSKEAK EIFKKYGWRE H 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.284 176.300 -0.027 0.000 2.045 21 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 21 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 22 V N 2.456 122.326 119.914 -0.074 0.000 2.350 22 V HA 0.453 4.537 4.120 -0.060 0.000 0.276 22 V C -0.246 175.788 176.094 -0.100 0.000 1.028 22 V CA -0.710 61.538 62.300 -0.087 0.000 0.860 22 V CB 1.112 32.825 31.823 -0.182 0.000 0.990 22 V HN 0.368 nan 8.190 nan 0.000 0.453 23 N N 5.139 123.827 118.700 -0.020 0.000 2.437 23 N HA 0.595 5.298 4.740 -0.060 0.000 0.259 23 N C -0.894 174.615 175.510 -0.002 0.000 0.983 23 N CA -0.337 52.696 53.050 -0.028 0.000 0.937 23 N CB 1.972 40.516 38.487 0.096 0.000 1.122 23 N HN 0.453 nan 8.380 nan 0.000 0.499 24 L N 2.705 123.852 121.223 -0.126 0.000 2.317 24 L HA 0.498 4.802 4.340 -0.060 0.000 0.281 24 L C -0.815 175.870 176.870 -0.309 0.000 1.024 24 L CA -0.578 54.262 54.840 -0.000 0.000 0.810 24 L CB 0.835 43.009 42.059 0.192 0.000 1.240 24 L HN 0.404 nan 8.230 nan 0.000 0.427 25 Y N 1.006 121.152 120.300 -0.258 0.000 2.442 25 Y HA 0.824 5.344 4.550 -0.049 0.000 0.344 25 Y C 0.523 175.631 175.900 -1.321 0.000 0.976 25 Y CA -0.600 56.962 58.100 -0.898 0.000 1.040 25 Y CB 2.545 40.323 38.460 -1.137 0.000 1.228 25 Y HN 0.645 nan 8.280 nan 0.000 0.451 26 G N 2.224 110.171 108.800 -1.421 0.000 2.342 26 G HA2 0.389 4.312 3.960 -0.060 0.000 0.297 26 G HA3 0.389 4.312 3.960 -0.060 0.000 0.297 26 G C -3.457 171.283 174.900 -0.267 0.000 1.313 26 G CA -1.179 43.151 45.100 -1.284 0.000 0.830 26 G HN 0.235 nan 8.290 nan 0.000 0.506 27 P HA 0.383 nan 4.420 nan 0.000 0.274 27 P C 0.706 178.331 177.300 0.541 0.000 1.246 27 P CA 0.217 63.558 63.100 0.402 0.000 0.795 27 P CB 0.851 32.764 31.700 0.356 0.000 1.006 28 G N -0.673 108.419 108.800 0.488 0.000 2.544 28 G HA2 0.390 4.314 3.960 -0.060 0.000 0.242 28 G HA3 0.390 4.314 3.960 -0.060 0.000 0.242 28 G C 0.769 175.998 174.900 0.547 0.000 1.247 28 G CA 0.344 45.689 45.100 0.410 0.000 0.840 28 G HN 0.813 nan 8.290 nan 0.000 0.578 29 G N 1.614 110.831 108.800 0.695 0.000 2.698 29 G HA2 -0.163 3.761 3.960 -0.060 0.000 0.200 29 G HA3 -0.163 3.761 3.960 -0.060 0.000 0.200 29 G C -1.329 173.788 174.900 0.361 0.000 2.083 29 G CA 0.318 45.737 45.100 0.531 0.000 1.629 29 G HN 0.638 nan 8.290 nan 0.000 0.565 30 P HA 0.074 nan 4.420 nan 0.000 0.234 30 P C 1.433 178.535 177.300 -0.330 0.000 1.167 30 P CA 1.453 64.575 63.100 0.038 0.000 0.763 30 P CB -0.441 31.334 31.700 0.126 0.000 0.835 31 H N -0.807 118.099 119.070 -0.274 0.000 2.423 31 H HA -0.040 4.486 4.556 -0.051 0.000 0.297 31 H C 1.214 176.200 175.328 -0.571 0.000 1.075 31 H CA 1.990 57.756 56.048 -0.471 0.000 1.342 31 H CB -1.527 27.883 29.762 -0.585 0.000 1.395 31 H HN 0.120 nan 8.280 nan 0.000 0.530 32 T N -0.691 113.122 114.554 -1.236 0.000 2.737 32 T HA 0.061 4.374 4.350 -0.060 0.000 0.265 32 T C 2.430 176.475 174.700 -1.092 0.000 1.038 32 T CA 1.304 62.752 62.100 -1.088 0.000 1.144 32 T CB -0.753 67.500 68.868 -1.024 0.000 0.866 32 T HN 0.449 nan 8.240 nan 0.000 0.434 33 A N 1.551 123.592 122.820 -1.298 0.000 1.902 33 A HA 0.175 4.459 4.320 -0.060 0.000 0.217 33 A C 2.477 179.503 177.584 -0.930 0.000 1.181 33 A CA 1.201 52.498 52.037 -1.233 0.000 0.623 33 A CB -0.930 17.313 19.000 -1.261 0.000 0.818 33 A HN 0.519 nan 8.150 nan 0.000 0.443 34 L N -0.882 119.835 121.223 -0.843 0.000 2.056 34 L HA -0.179 4.125 4.340 -0.060 0.000 0.207 34 L C 2.605 179.272 176.870 -0.339 0.000 1.078 34 L CA 1.574 56.059 54.840 -0.590 0.000 0.749 34 L CB -0.404 41.290 42.059 -0.608 0.000 0.901 34 L HN 0.381 nan 8.230 nan 0.000 0.433 35 K N -0.139 120.057 120.400 -0.340 0.000 2.057 35 K HA -0.193 4.091 4.320 -0.060 0.000 0.207 35 K C 1.678 178.180 176.600 -0.164 0.000 1.049 35 K CA 1.621 57.787 56.287 -0.203 0.000 0.931 35 K CB -0.152 32.234 32.500 -0.191 0.000 0.714 35 K HN 0.228 nan 8.250 nan 0.000 0.440 36 D N 0.975 121.237 120.400 -0.230 0.000 2.103 36 D HA -0.169 4.435 4.640 -0.060 0.000 0.190 36 D C 1.854 178.106 176.300 -0.080 0.000 0.997 36 D CA 1.203 55.115 54.000 -0.146 0.000 0.833 36 D CB -0.314 40.389 40.800 -0.161 0.000 0.961 36 D HN 0.115 nan 8.370 nan 0.000 0.447 37 I N 0.938 121.428 120.570 -0.134 0.000 2.151 37 I HA -0.318 3.816 4.170 -0.060 0.000 0.243 37 I C 2.422 178.687 176.117 0.246 0.000 1.080 37 I CA 1.327 62.647 61.300 0.034 0.000 1.339 37 I CB -0.275 37.654 38.000 -0.118 0.000 1.039 37 I HN -0.043 nan 8.210 nan 0.000 0.409 38 A N 0.660 123.583 122.820 0.171 0.000 1.902 38 A HA -0.284 4.000 4.320 -0.060 0.000 0.217 38 A C 2.060 179.696 177.584 0.088 0.000 1.181 38 A CA 2.421 54.541 52.037 0.138 0.000 0.623 38 A CB -0.972 17.996 19.000 -0.052 0.000 0.818 38 A HN 0.523 nan 8.150 nan 0.000 0.443 39 N N -0.433 118.289 118.700 0.038 0.000 2.120 39 N HA -0.181 4.523 4.740 -0.060 0.000 0.188 39 N C 1.756 177.290 175.510 0.039 0.000 1.024 39 N CA 1.919 54.979 53.050 0.016 0.000 0.852 39 N CB -0.222 38.261 38.487 -0.007 0.000 1.003 39 N HN 0.528 nan 8.380 nan 0.000 0.424 40 K N -1.247 119.203 120.400 0.084 0.000 2.103 40 K HA -0.176 4.108 4.320 -0.060 0.000 0.204 40 K C 1.855 178.503 176.600 0.079 0.000 1.052 40 K CA 0.885 57.231 56.287 0.098 0.000 0.945 40 K CB -0.253 32.342 32.500 0.158 0.000 0.722 40 K HN 0.280 nan 8.250 nan 0.000 0.443 41 Y N 1.164 121.435 120.300 -0.047 0.000 2.163 41 Y HA -0.180 4.327 4.550 -0.072 0.000 0.288 41 Y C 2.316 178.117 175.900 -0.166 0.000 1.136 41 Y CA 1.830 59.769 58.100 -0.268 0.000 1.147 41 Y CB -0.307 38.058 38.460 -0.158 0.000 0.987 41 Y HN 0.024 nan 8.280 nan 0.000 0.509 42 S N 0.197 115.879 115.700 -0.029 0.000 2.359 42 S HA -0.243 4.191 4.470 -0.060 0.000 0.224 42 S C 1.810 176.331 174.600 -0.132 0.000 1.035 42 S CA 1.653 59.792 58.200 -0.101 0.000 1.018 42 S CB -0.366 62.809 63.200 -0.042 0.000 0.876 42 S HN 0.556 nan 8.310 nan 0.000 0.448 43 E N 0.539 120.686 120.200 -0.088 0.000 2.130 43 E HA -0.178 4.136 4.350 -0.060 0.000 0.196 43 E C 2.163 178.696 176.600 -0.113 0.000 0.998 43 E CA 0.942 57.296 56.400 -0.077 0.000 0.806 43 E CB -0.010 29.666 29.700 -0.040 0.000 0.738 43 E HN 0.315 nan 8.360 nan 0.000 0.459 44 K N -0.275 120.017 120.400 -0.180 0.000 2.128 44 K HA -0.043 4.241 4.320 -0.060 0.000 0.202 44 K C 2.059 178.511 176.600 -0.247 0.000 1.050 44 K CA 1.569 57.738 56.287 -0.197 0.000 0.966 44 K CB 0.308 32.678 32.500 -0.217 0.000 0.759 44 K HN 0.181 nan 8.250 nan 0.000 0.454 45 T N -4.374 109.952 114.554 -0.381 0.000 2.971 45 T HA 0.190 4.504 4.350 -0.060 0.000 0.252 45 T C 1.195 175.753 174.700 -0.236 0.000 1.022 45 T CA 0.646 62.524 62.100 -0.371 0.000 0.980 45 T CB 0.757 69.226 68.868 -0.666 0.000 1.044 45 T HN 0.280 nan 8.240 nan 0.000 0.501 46 G N 1.163 109.842 108.800 -0.202 0.000 2.148 46 G HA2 -0.221 3.703 3.960 -0.060 0.000 0.254 46 G HA3 -0.221 3.703 3.960 -0.060 0.000 0.254 46 G C 0.028 174.868 174.900 -0.100 0.000 0.981 46 G CA 0.090 45.117 45.100 -0.122 0.000 0.670 46 G HN 0.739 nan 8.290 nan 0.000 0.528 47 V N 0.780 120.619 119.914 -0.126 0.000 2.465 47 V HA 0.405 4.488 4.120 -0.060 0.000 0.279 47 V C 0.852 176.927 176.094 -0.032 0.000 1.045 47 V CA -0.451 61.823 62.300 -0.044 0.000 0.938 47 V CB 1.721 33.575 31.823 0.052 0.000 0.986 47 V HN 0.347 nan 8.190 nan 0.000 0.467 48 K N 4.002 124.379 120.400 -0.038 0.000 2.285 48 K HA 0.489 4.773 4.320 -0.060 0.000 0.286 48 K C -1.169 175.370 176.600 -0.102 0.000 1.072 48 K CA -0.309 55.944 56.287 -0.058 0.000 0.913 48 K CB 0.943 33.415 32.500 -0.045 0.000 1.067 48 K HN 0.529 nan 8.250 nan 0.000 0.479 49 V N 5.250 125.072 119.914 -0.153 0.000 2.378 49 V HA 0.240 4.323 4.120 -0.060 0.000 0.288 49 V C -0.580 175.388 176.094 -0.209 0.000 1.016 49 V CA -1.121 61.004 62.300 -0.291 0.000 0.840 49 V CB 1.380 32.857 31.823 -0.577 0.000 0.994 49 V HN 0.761 nan 8.190 nan 0.000 0.431 50 N N 3.547 122.137 118.700 -0.182 0.000 2.425 50 N HA 0.435 5.139 4.740 -0.060 0.000 0.268 50 N C -0.718 174.699 175.510 -0.156 0.000 0.991 50 N CA -0.306 52.660 53.050 -0.140 0.000 0.931 50 N CB 2.419 40.833 38.487 -0.122 0.000 1.130 50 N HN 0.398 nan 8.380 nan 0.000 0.493 51 V N 3.444 123.306 119.914 -0.087 0.000 2.294 51 V HA 0.249 4.333 4.120 -0.060 0.000 0.272 51 V C 0.064 176.194 176.094 0.059 0.000 1.027 51 V CA -0.849 61.445 62.300 -0.010 0.000 0.823 51 V CB 0.268 32.096 31.823 0.008 0.000 1.030 51 V HN 0.509 nan 8.190 nan 0.000 0.457 52 N N 5.552 124.160 118.700 -0.154 0.000 2.456 52 N HA 0.713 5.416 4.740 -0.060 0.000 0.288 52 N C -0.781 174.677 175.510 -0.086 0.000 1.059 52 N CA -0.172 52.726 53.050 -0.254 0.000 0.946 52 N CB 2.527 40.566 38.487 -0.746 0.000 1.150 52 N HN 0.635 nan 8.380 nan 0.000 0.479 53 F N -1.769 118.134 119.950 -0.078 0.000 2.668 53 F HA 0.815 5.315 4.527 -0.045 0.000 0.309 53 F C 0.033 175.972 175.800 0.232 0.000 1.117 53 F CA -0.712 57.322 58.000 0.056 0.000 0.951 53 F CB 1.424 40.484 39.000 0.101 0.000 1.323 53 F HN 0.686 nan 8.300 nan 0.000 0.451 54 G N 0.684 109.802 108.800 0.530 0.000 2.347 54 G HA2 0.317 4.241 3.960 -0.060 0.000 0.341 54 G HA3 0.317 4.241 3.960 -0.060 0.000 0.341 54 G C -3.519 171.636 174.900 0.426 0.000 1.287 54 G CA -0.905 44.437 45.100 0.403 0.000 0.984 54 G HN 0.569 nan 8.290 nan 0.000 0.526 55 P HA 0.038 nan 4.420 nan 0.000 0.266 55 P C 0.821 177.971 177.300 -0.250 0.000 1.186 55 P CA 0.262 63.385 63.100 0.037 0.000 0.767 55 P CB 0.687 32.388 31.700 0.003 0.000 0.820 56 Q N 2.762 122.317 119.800 -0.409 0.000 2.096 56 Q HA -0.226 4.077 4.340 -0.060 0.000 0.204 56 Q C 1.857 177.242 176.000 -1.025 0.000 0.982 56 Q CA 2.128 57.326 55.803 -1.008 0.000 0.850 56 Q CB -0.519 27.809 28.738 -0.683 0.000 0.901 56 Q HN 0.534 nan 8.270 nan 0.000 0.422 57 A N 0.375 122.874 122.820 -0.534 0.000 2.019 57 A HA -0.173 4.110 4.320 -0.060 0.000 0.219 57 A C 2.176 179.622 177.584 -0.230 0.000 1.164 57 A CA 1.886 53.733 52.037 -0.318 0.000 0.644 57 A CB -1.008 17.879 19.000 -0.189 0.000 0.805 57 A HN 0.683 nan 8.150 nan 0.000 0.449 58 T N -3.790 110.612 114.554 -0.253 0.000 3.035 58 T HA -0.083 4.231 4.350 -0.060 0.000 0.268 58 T C 1.268 176.012 174.700 0.074 0.000 1.109 58 T CA 1.088 63.147 62.100 -0.068 0.000 1.119 58 T CB -0.469 68.404 68.868 0.008 0.000 0.900 58 T HN 0.940 nan 8.240 nan 0.000 0.503 59 W N -2.073 119.303 121.300 0.126 0.000 2.079 59 W HA 0.379 5.007 4.660 -0.053 0.000 0.285 59 W C 0.868 177.468 176.519 0.136 0.000 0.891 59 W CA -0.826 56.623 57.345 0.174 0.000 1.308 59 W CB -0.603 29.047 29.460 0.317 0.000 1.047 59 W HN 0.004 nan 8.180 nan 0.000 0.522 60 F N 3.690 123.504 119.950 -0.227 0.000 2.085 60 F HA -0.247 4.243 4.527 -0.062 0.000 0.299 60 F C 2.284 178.045 175.800 -0.064 0.000 1.096 60 F CA 2.280 60.147 58.000 -0.221 0.000 1.227 60 F CB -0.441 38.313 39.000 -0.409 0.000 0.983 60 F HN -0.230 nan 8.300 nan 0.000 0.482 61 E N 0.488 120.640 120.200 -0.080 0.000 2.051 61 E HA -0.210 4.104 4.350 -0.060 0.000 0.192 61 E C 2.249 178.795 176.600 -0.089 0.000 0.991 61 E CA 1.399 57.698 56.400 -0.168 0.000 0.799 61 E CB -0.476 29.179 29.700 -0.075 0.000 0.748 61 E HN 0.484 nan 8.360 nan 0.000 0.449 62 K N 0.530 120.948 120.400 0.030 0.000 2.103 62 K HA -0.083 4.201 4.320 -0.060 0.000 0.207 62 K C 2.155 178.677 176.600 -0.131 0.000 1.048 62 K CA 1.146 57.467 56.287 0.056 0.000 0.930 62 K CB -0.145 32.510 32.500 0.258 0.000 0.716 62 K HN 0.047 nan 8.250 nan 0.000 0.444 63 A N 1.882 124.467 122.820 -0.392 0.000 1.933 63 A HA -0.165 4.119 4.320 -0.060 0.000 0.218 63 A C 1.837 179.470 177.584 0.081 0.000 1.175 63 A CA 1.364 53.077 52.037 -0.539 0.000 0.628 63 A CB -0.254 18.658 19.000 -0.146 0.000 0.814 63 A HN 0.186 nan 8.150 nan 0.000 0.444 64 K N -0.434 119.972 120.400 0.010 0.000 2.360 64 K HA -0.086 4.198 4.320 -0.060 0.000 0.201 64 K C 1.614 178.230 176.600 0.027 0.000 1.046 64 K CA 1.235 57.517 56.287 -0.008 0.000 0.945 64 K CB -0.043 32.239 32.500 -0.364 0.000 0.750 64 K HN 0.463 nan 8.250 nan 0.000 0.464 65 K N 0.078 120.484 120.400 0.010 0.000 2.276 65 K HA -0.045 4.239 4.320 -0.060 0.000 0.198 65 K C 0.708 177.346 176.600 0.063 0.000 1.052 65 K CA 1.216 57.519 56.287 0.027 0.000 0.984 65 K CB 0.508 33.019 32.500 0.018 0.000 0.836 65 K HN 0.170 nan 8.250 nan 0.000 0.490 66 D N -0.877 119.580 120.400 0.095 0.000 2.480 66 D HA 0.064 4.667 4.640 -0.060 0.000 0.276 66 D C -0.103 176.322 176.300 0.208 0.000 1.294 66 D CA -0.371 53.711 54.000 0.136 0.000 0.829 66 D CB -0.302 40.587 40.800 0.148 0.000 1.242 66 D HN -0.031 nan 8.370 nan 0.000 0.513 67 A N 0.954 123.909 122.820 0.225 0.000 2.566 67 A HA 0.135 4.419 4.320 -0.060 0.000 0.245 67 A C 0.745 178.482 177.584 0.255 0.000 1.056 67 A CA 0.451 52.687 52.037 0.332 0.000 0.757 67 A CB 0.260 19.422 19.000 0.271 0.000 0.979 67 A HN 0.116 nan 8.150 nan 0.000 0.508 68 D N 1.168 121.708 120.400 0.232 0.000 2.338 68 D HA 0.222 4.826 4.640 -0.060 0.000 0.208 68 D C 0.098 176.524 176.300 0.210 0.000 0.997 68 D CA 1.098 55.183 54.000 0.142 0.000 0.880 68 D CB 0.348 41.205 40.800 0.096 0.000 0.980 68 D HN 0.578 nan 8.370 nan 0.000 0.509 69 I N 1.230 121.965 120.570 0.276 0.000 2.649 69 I HA 0.181 4.315 4.170 -0.060 0.000 0.289 69 I C -1.118 175.089 176.117 0.151 0.000 1.222 69 I CA -0.557 60.900 61.300 0.261 0.000 1.046 69 I CB 2.754 40.894 38.000 0.233 0.000 1.272 69 I HN -0.344 nan 8.210 nan 0.000 0.425 70 L N 6.137 127.337 121.223 -0.037 0.000 2.282 70 L HA 0.545 4.849 4.340 -0.060 0.000 0.288 70 L C -0.549 176.253 176.870 -0.113 0.000 1.033 70 L CA -0.634 54.048 54.840 -0.265 0.000 0.807 70 L CB 0.844 42.538 42.059 -0.610 0.000 1.209 70 L HN 0.446 nan 8.230 nan 0.000 0.423 71 F N 0.649 120.540 119.950 -0.097 0.000 2.483 71 F HA 0.965 5.465 4.527 -0.044 0.000 0.329 71 F C 0.289 176.026 175.800 -0.105 0.000 1.064 71 F CA -0.773 57.136 58.000 -0.152 0.000 0.986 71 F CB 1.503 40.513 39.000 0.017 0.000 1.218 71 F HN 0.377 nan 8.300 nan 0.000 0.484 72 G N -0.543 108.237 108.800 -0.033 0.000 2.642 72 G HA2 0.576 4.499 3.960 -0.060 0.000 0.293 72 G HA3 0.576 4.499 3.960 -0.060 0.000 0.293 72 G C -1.013 173.977 174.900 0.150 0.000 1.341 72 G CA -0.701 44.415 45.100 0.026 0.000 0.916 72 G HN 1.103 nan 8.290 nan 0.000 0.474 73 A N -0.377 122.572 122.820 0.215 0.000 2.470 73 A HA 0.678 4.962 4.320 -0.060 0.000 0.251 73 A C 0.840 178.498 177.584 0.124 0.000 1.245 73 A CA 0.918 53.117 52.037 0.271 0.000 0.932 73 A CB -0.257 18.940 19.000 0.328 0.000 1.037 73 A HN 1.934 nan 8.150 nan 0.000 0.522 74 S N -2.330 113.433 115.700 0.104 0.000 2.636 74 S HA 0.269 4.703 4.470 -0.060 0.000 0.266 74 S C -0.116 174.521 174.600 0.062 0.000 1.147 74 S CA 0.048 58.296 58.200 0.081 0.000 0.815 74 S CB 0.533 63.809 63.200 0.127 0.000 1.119 74 S HN 0.006 nan 8.310 nan 0.000 0.470 75 D N 0.354 120.788 120.400 0.057 0.000 2.120 75 D HA -0.092 4.512 4.640 -0.060 0.000 0.202 75 D C 1.821 178.143 176.300 0.037 0.000 0.972 75 D CA 1.899 55.919 54.000 0.033 0.000 0.837 75 D CB 0.058 40.875 40.800 0.029 0.000 0.989 75 D HN 0.692 nan 8.370 nan 0.000 0.469 76 Q N 0.916 120.748 119.800 0.053 0.000 2.096 76 Q HA -0.139 4.165 4.340 -0.060 0.000 0.204 76 Q C 2.088 178.117 176.000 0.049 0.000 0.982 76 Q CA 2.402 58.234 55.803 0.048 0.000 0.850 76 Q CB -0.872 27.900 28.738 0.057 0.000 0.901 76 Q HN 0.175 nan 8.270 nan 0.000 0.422 77 S N 0.336 116.076 115.700 0.067 0.000 2.387 77 S HA 0.087 4.521 4.470 -0.060 0.000 0.226 77 S C 2.187 176.814 174.600 0.044 0.000 1.026 77 S CA 0.541 58.781 58.200 0.067 0.000 0.972 77 S CB -0.641 62.623 63.200 0.107 0.000 0.814 77 S HN 0.543 nan 8.310 nan 0.000 0.477 78 A N 1.858 124.697 122.820 0.031 0.000 1.898 78 A HA 0.118 4.402 4.320 -0.060 0.000 0.216 78 A C 2.216 179.797 177.584 -0.006 0.000 1.181 78 A CA 1.448 53.482 52.037 -0.004 0.000 0.620 78 A CB -0.889 18.091 19.000 -0.033 0.000 0.819 78 A HN 0.490 nan 8.150 nan 0.000 0.442 79 L N -0.199 121.028 121.223 0.007 0.000 2.017 79 L HA -0.087 4.217 4.340 -0.060 0.000 0.208 79 L C 2.704 179.588 176.870 0.023 0.000 1.073 79 L CA 2.245 57.094 54.840 0.014 0.000 0.745 79 L CB -0.736 41.334 42.059 0.018 0.000 0.894 79 L HN 0.344 nan 8.230 nan 0.000 0.432 80 A N -0.471 122.360 122.820 0.019 0.000 1.898 80 A HA -0.164 4.120 4.320 -0.060 0.000 0.216 80 A C 2.268 179.859 177.584 0.011 0.000 1.181 80 A CA 2.041 54.084 52.037 0.010 0.000 0.620 80 A CB -0.850 18.149 19.000 -0.001 0.000 0.819 80 A HN 0.497 nan 8.150 nan 0.000 0.442 81 I N -0.253 120.330 120.570 0.020 0.000 2.202 81 I HA -0.256 3.878 4.170 -0.060 0.000 0.242 81 I C 2.916 179.148 176.117 0.193 0.000 1.091 81 I CA 1.086 62.423 61.300 0.062 0.000 1.368 81 I CB -0.274 37.782 38.000 0.093 0.000 1.058 81 I HN 0.342 nan 8.210 nan 0.000 0.410 82 A N -0.162 122.703 122.820 0.076 0.000 2.015 82 A HA -0.151 4.133 4.320 -0.060 0.000 0.219 82 A C 2.380 180.087 177.584 0.205 0.000 1.163 82 A CA 1.833 53.889 52.037 0.031 0.000 0.646 82 A CB -0.548 18.398 19.000 -0.089 0.000 0.806 82 A HN 0.396 nan 8.150 nan 0.000 0.448 83 S N 0.218 116.009 115.700 0.152 0.000 2.481 83 S HA -0.070 4.364 4.470 -0.060 0.000 0.231 83 S C 1.064 175.760 174.600 0.160 0.000 0.996 83 S CA 0.868 59.152 58.200 0.141 0.000 0.942 83 S CB -0.218 63.028 63.200 0.077 0.000 0.768 83 S HN 0.556 nan 8.310 nan 0.000 0.520 84 D N 0.625 121.134 120.400 0.181 0.000 2.312 84 D HA 0.065 4.669 4.640 -0.060 0.000 0.211 84 D C 0.644 177.046 176.300 0.168 0.000 0.964 84 D CA 0.648 54.713 54.000 0.109 0.000 0.877 84 D CB -0.102 40.626 40.800 -0.121 0.000 0.924 84 D HN 0.422 nan 8.370 nan 0.000 0.515 85 F N 0.004 120.088 119.950 0.224 0.000 2.693 85 F HA 0.243 4.734 4.527 -0.060 0.000 0.303 85 F C 1.938 177.857 175.800 0.198 0.000 1.097 85 F CA 0.042 58.196 58.000 0.256 0.000 1.330 85 F CB 0.279 39.494 39.000 0.358 0.000 1.067 85 F HN -0.054 nan 8.300 nan 0.000 0.565 86 G N 1.874 110.842 108.800 0.279 0.000 2.591 86 G HA2 -0.500 3.424 3.960 -0.060 0.000 0.298 86 G HA3 -0.500 3.424 3.960 -0.060 0.000 0.298 86 G C 1.148 176.161 174.900 0.189 0.000 1.195 86 G CA 0.827 46.036 45.100 0.182 0.000 0.989 86 G HN 0.409 nan 8.290 nan 0.000 0.551 87 K N 0.713 121.193 120.400 0.133 0.000 2.288 87 K HA 0.166 4.450 4.320 -0.060 0.000 0.201 87 K C 1.663 178.312 176.600 0.081 0.000 1.048 87 K CA 1.952 58.296 56.287 0.094 0.000 0.956 87 K CB -0.240 32.292 32.500 0.053 0.000 0.746 87 K HN 0.381 nan 8.250 nan 0.000 0.461 88 D N 0.226 120.696 120.400 0.117 0.000 2.190 88 D HA -0.124 4.479 4.640 -0.060 0.000 0.200 88 D C -0.375 175.772 176.300 -0.255 0.000 0.992 88 D CA 1.160 55.148 54.000 -0.019 0.000 0.854 88 D CB -0.059 40.815 40.800 0.123 0.000 0.936 88 D HN 0.230 nan 8.370 nan 0.000 0.462 89 F N 0.044 120.031 119.950 0.061 0.000 2.539 89 F HA 0.238 4.728 4.527 -0.062 0.000 0.318 89 F C 0.277 176.097 175.800 0.034 0.000 1.135 89 F CA -1.257 56.753 58.000 0.017 0.000 0.915 89 F CB 1.298 40.279 39.000 -0.031 0.000 1.176 89 F HN -0.369 nan 8.300 nan 0.000 0.440 90 N N 2.514 121.311 118.700 0.162 0.000 2.420 90 N HA 0.119 4.823 4.740 -0.060 0.000 0.249 90 N C 0.875 176.454 175.510 0.116 0.000 1.033 90 N CA -0.198 52.920 53.050 0.113 0.000 0.944 90 N CB 1.603 40.126 38.487 0.060 0.000 1.113 90 N HN 0.580 nan 8.380 nan 0.000 0.502 91 V N 1.930 121.907 119.914 0.106 0.000 3.026 91 V HA -0.094 3.990 4.120 -0.060 0.000 0.265 91 V C 1.399 177.521 176.094 0.048 0.000 1.121 91 V CA 1.543 63.889 62.300 0.077 0.000 1.142 91 V CB -0.682 31.181 31.823 0.067 0.000 0.730 91 V HN 0.510 nan 8.190 nan 0.000 0.503 92 S N 0.433 116.159 115.700 0.044 0.000 2.481 92 S HA 0.024 4.458 4.470 -0.060 0.000 0.231 92 S C 1.487 176.100 174.600 0.022 0.000 0.996 92 S CA 1.080 59.297 58.200 0.027 0.000 0.942 92 S CB -0.322 62.893 63.200 0.024 0.000 0.768 92 S HN 0.755 nan 8.310 nan 0.000 0.520 93 K N 0.969 121.389 120.400 0.033 0.000 2.520 93 K HA 0.281 4.565 4.320 -0.060 0.000 0.205 93 K C -0.250 176.360 176.600 0.017 0.000 1.035 93 K CA -0.020 56.283 56.287 0.027 0.000 1.188 93 K CB 0.023 32.547 32.500 0.040 0.000 0.894 93 K HN 0.363 nan 8.250 nan 0.000 0.497 94 I N 2.558 123.131 120.570 0.005 0.000 2.496 94 I HA 0.003 4.137 4.170 -0.060 0.000 0.285 94 I C 0.177 176.270 176.117 -0.040 0.000 1.080 94 I CA 0.065 61.353 61.300 -0.021 0.000 1.404 94 I CB 0.575 38.559 38.000 -0.027 0.000 1.403 94 I HN -0.088 nan 8.210 nan 0.000 0.539 95 K N 7.734 128.092 120.400 -0.069 0.000 2.449 95 K HA 0.418 4.702 4.320 -0.060 0.000 0.257 95 K C -2.605 173.921 176.600 -0.124 0.000 0.989 95 K CA -1.918 54.319 56.287 -0.083 0.000 0.916 95 K CB 1.491 33.946 32.500 -0.076 0.000 1.136 95 K HN 0.165 nan 8.250 nan 0.000 0.439 96 P HA 0.226 nan 4.420 nan 0.000 0.276 96 P C 0.242 177.459 177.300 -0.138 0.000 1.230 96 P CA -0.261 62.783 63.100 -0.094 0.000 0.776 96 P CB 0.868 32.543 31.700 -0.041 0.000 0.888 97 L N 1.199 122.321 121.223 -0.167 0.000 2.806 97 L HA 0.297 4.601 4.340 -0.060 0.000 0.242 97 L C -0.131 176.251 176.870 -0.814 0.000 1.068 97 L CA 0.296 54.860 54.840 -0.460 0.000 0.923 97 L CB 0.219 42.019 42.059 -0.432 0.000 1.364 97 L HN 0.304 nan 8.230 nan 0.000 0.511 98 Y N -0.461 119.812 120.300 -0.045 0.000 2.588 98 Y HA 0.521 5.041 4.550 -0.050 0.000 0.343 98 Y C -0.545 175.524 175.900 0.281 0.000 1.065 98 Y CA -1.481 56.611 58.100 -0.014 0.000 1.038 98 Y CB 1.920 40.248 38.460 -0.220 0.000 1.297 98 Y HN -0.049 nan 8.280 nan 0.000 0.467 99 F N 0.306 120.478 119.950 0.370 0.000 2.620 99 F HA 0.976 5.469 4.527 -0.056 0.000 0.320 99 F C -0.962 174.984 175.800 0.243 0.000 1.069 99 F CA -1.074 57.110 58.000 0.306 0.000 0.953 99 F CB 1.794 40.895 39.000 0.168 0.000 1.322 99 F HN 0.437 nan 8.300 nan 0.000 0.479 100 R N 0.666 121.337 120.500 0.285 0.000 2.734 100 R HA 0.364 4.667 4.340 -0.060 0.000 0.271 100 R C -1.566 174.935 176.300 0.337 0.000 1.021 100 R CA -0.647 55.522 56.100 0.116 0.000 0.893 100 R CB 1.120 31.166 30.300 -0.423 0.000 1.244 100 R HN 0.883 nan 8.270 nan 0.000 0.464 101 E N 1.455 121.837 120.200 0.303 0.000 2.283 101 E HA 0.600 4.914 4.350 -0.060 0.000 0.267 101 E C -0.618 176.156 176.600 0.289 0.000 1.045 101 E CA -0.690 55.793 56.400 0.138 0.000 0.884 101 E CB 1.557 31.224 29.700 -0.054 0.000 1.106 101 E HN 0.685 nan 8.360 nan 0.000 0.408 102 A N 2.495 125.427 122.820 0.187 0.000 2.366 102 A HA 0.525 4.809 4.320 -0.060 0.000 0.249 102 A C 0.462 178.025 177.584 -0.035 0.000 1.084 102 A CA -0.399 51.620 52.037 -0.031 0.000 0.794 102 A CB -0.079 18.739 19.000 -0.304 0.000 1.034 102 A HN 0.682 nan 8.150 nan 0.000 0.491 103 I N -2.041 118.499 120.570 -0.050 0.000 3.174 103 I HA 0.695 4.829 4.170 -0.060 0.000 0.313 103 I C -0.998 175.117 176.117 -0.002 0.000 1.155 103 I CA -1.179 60.122 61.300 0.001 0.000 0.977 103 I CB 2.045 40.078 38.000 0.056 0.000 1.248 103 I HN 0.432 nan 8.210 nan 0.000 0.453 104 I N 3.197 123.787 120.570 0.033 0.000 2.331 104 I HA 0.352 4.486 4.170 -0.060 0.000 0.292 104 I C -0.836 175.337 176.117 0.093 0.000 0.998 104 I CA -0.528 60.807 61.300 0.058 0.000 1.267 104 I CB 1.642 39.676 38.000 0.056 0.000 1.386 104 I HN 0.373 nan 8.210 nan 0.000 0.476 105 L N 7.866 129.175 121.223 0.144 0.000 2.280 105 L HA 0.494 4.798 4.340 -0.060 0.000 0.287 105 L C 0.404 177.458 176.870 0.305 0.000 1.023 105 L CA 0.167 55.121 54.840 0.191 0.000 0.819 105 L CB 1.192 43.331 42.059 0.134 0.000 1.212 105 L HN 0.748 nan 8.230 nan 0.000 0.420 106 T N 1.042 115.726 114.554 0.217 0.000 2.937 106 T HA 0.496 4.810 4.350 -0.060 0.000 0.283 106 T C 0.055 174.901 174.700 0.245 0.000 1.012 106 T CA -0.932 61.298 62.100 0.216 0.000 0.997 106 T CB 0.945 69.876 68.868 0.106 0.000 1.136 106 T HN 0.492 nan 8.240 nan 0.000 0.551 107 Q N 0.654 120.587 119.800 0.222 0.000 2.421 107 Q HA 0.187 4.491 4.340 -0.060 0.000 0.255 107 Q C -0.007 176.055 176.000 0.104 0.000 1.013 107 Q CA -0.260 55.647 55.803 0.173 0.000 0.895 107 Q CB 0.501 29.323 28.738 0.139 0.000 1.271 107 Q HN 0.655 nan 8.270 nan 0.000 0.460 108 K N 0.236 120.685 120.400 0.081 0.000 2.530 108 K HA 0.017 4.301 4.320 -0.060 0.000 0.280 108 K C 0.831 177.458 176.600 0.046 0.000 1.004 108 K CA 1.493 57.814 56.287 0.057 0.000 1.071 108 K CB -0.418 32.108 32.500 0.043 0.000 0.876 108 K HN 0.786 nan 8.250 nan 0.000 0.487 109 G N 3.483 112.307 108.800 0.040 0.000 2.179 109 G HA2 -0.370 3.554 3.960 -0.060 0.000 0.260 109 G HA3 -0.370 3.554 3.960 -0.060 0.000 0.260 109 G C 0.137 175.055 174.900 0.031 0.000 0.977 109 G CA 0.329 45.447 45.100 0.031 0.000 0.641 109 G HN 1.004 nan 8.290 nan 0.000 0.533 110 N N -0.481 118.243 118.700 0.040 0.000 2.667 110 N HA -0.148 4.556 4.740 -0.060 0.000 0.263 110 N C -0.376 175.148 175.510 0.022 0.000 1.038 110 N CA 1.269 54.340 53.050 0.035 0.000 0.749 110 N CB -0.174 38.334 38.487 0.034 0.000 0.892 110 N HN 0.444 nan 8.380 nan 0.000 0.546 111 P HA -0.070 nan 4.420 nan 0.000 0.229 111 P C 1.310 178.611 177.300 0.002 0.000 1.160 111 P CA 0.686 63.792 63.100 0.010 0.000 0.777 111 P CB 0.217 31.923 31.700 0.010 0.000 0.814 112 L N -0.682 120.539 121.223 -0.003 0.000 2.591 112 L HA 0.160 4.464 4.340 -0.060 0.000 0.228 112 L C 0.615 177.480 176.870 -0.009 0.000 1.133 112 L CA 0.069 54.901 54.840 -0.013 0.000 0.880 112 L CB -0.682 41.359 42.059 -0.030 0.000 1.033 112 L HN -0.085 nan 8.230 nan 0.000 0.450 113 K N 0.892 121.293 120.400 0.001 0.000 3.150 113 K HA -0.176 4.108 4.320 -0.060 0.000 0.267 113 K C -0.156 176.447 176.600 0.005 0.000 1.028 113 K CA 0.390 56.680 56.287 0.005 0.000 0.753 113 K CB -1.823 30.679 32.500 0.004 0.000 1.288 113 K HN 0.303 nan 8.250 nan 0.000 0.473 114 I N 1.226 121.799 120.570 0.006 0.000 2.598 114 I HA -0.085 4.049 4.170 -0.060 0.000 0.284 114 I C 1.499 177.627 176.117 0.019 0.000 1.140 114 I CA 0.568 61.873 61.300 0.007 0.000 1.420 114 I CB 0.526 38.527 38.000 0.002 0.000 1.387 114 I HN 0.173 nan 8.210 nan 0.000 0.553 115 K N 4.200 124.613 120.400 0.021 0.000 2.360 115 K HA 0.358 4.642 4.320 -0.060 0.000 0.196 115 K C 0.659 177.278 176.600 0.032 0.000 1.049 115 K CA -0.066 56.236 56.287 0.025 0.000 1.049 115 K CB 0.848 33.361 32.500 0.022 0.000 0.881 115 K HN 0.909 nan 8.250 nan 0.000 0.542 116 G N -0.205 108.618 108.800 0.038 0.000 2.323 116 G HA2 0.046 3.969 3.960 -0.060 0.000 0.291 116 G HA3 0.046 3.969 3.960 -0.060 0.000 0.291 116 G C -0.154 174.789 174.900 0.073 0.000 1.278 116 G CA -0.889 44.239 45.100 0.046 0.000 0.860 116 G HN -0.062 nan 8.290 nan 0.000 0.504 117 L N 0.193 121.465 121.223 0.081 0.000 2.056 117 L HA 0.000 4.304 4.340 -0.060 0.000 0.207 117 L C 3.014 179.986 176.870 0.170 0.000 1.078 117 L CA 1.327 56.255 54.840 0.146 0.000 0.749 117 L CB -0.354 41.724 42.059 0.032 0.000 0.901 117 L HN 0.535 nan 8.230 nan 0.000 0.433 118 K N -0.213 120.243 120.400 0.093 0.000 2.103 118 K HA -0.222 4.062 4.320 -0.060 0.000 0.207 118 K C 1.683 178.335 176.600 0.086 0.000 1.048 118 K CA 1.561 57.901 56.287 0.089 0.000 0.930 118 K CB -0.264 32.267 32.500 0.051 0.000 0.716 118 K HN 0.200 nan 8.250 nan 0.000 0.444 119 D N 1.290 121.729 120.400 0.065 0.000 2.123 119 D HA -0.123 4.481 4.640 -0.060 0.000 0.196 119 D C 1.841 178.157 176.300 0.027 0.000 0.992 119 D CA 0.901 54.924 54.000 0.039 0.000 0.833 119 D CB -0.109 40.708 40.800 0.027 0.000 0.954 119 D HN 0.078 nan 8.370 nan 0.000 0.455 120 L N -0.111 121.143 121.223 0.053 0.000 2.191 120 L HA -0.138 4.166 4.340 -0.060 0.000 0.212 120 L C 2.386 179.211 176.870 -0.075 0.000 1.103 120 L CA 0.969 55.789 54.840 -0.034 0.000 0.769 120 L CB -0.351 41.702 42.059 -0.011 0.000 0.908 120 L HN 0.028 nan 8.230 nan 0.000 0.438 121 A N 0.050 122.935 122.820 0.108 0.000 1.929 121 A HA -0.131 4.153 4.320 -0.060 0.000 0.216 121 A C 1.992 179.588 177.584 0.020 0.000 1.176 121 A CA 1.370 53.473 52.037 0.109 0.000 0.628 121 A CB -0.272 18.858 19.000 0.216 0.000 0.816 121 A HN 0.411 nan 8.150 nan 0.000 0.444 122 N N 0.057 118.767 118.700 0.016 0.000 2.368 122 N HA 0.031 4.735 4.740 -0.060 0.000 0.176 122 N C 0.376 175.872 175.510 -0.024 0.000 1.021 122 N CA 0.596 53.647 53.050 0.001 0.000 0.888 122 N CB -0.020 38.474 38.487 0.012 0.000 0.995 122 N HN 0.488 nan 8.380 nan 0.000 0.437 123 K N 1.203 121.579 120.400 -0.040 0.000 2.107 123 K HA 0.248 4.532 4.320 -0.060 0.000 0.251 123 K C 0.028 176.579 176.600 -0.082 0.000 1.012 123 K CA -0.339 55.915 56.287 -0.054 0.000 0.920 123 K CB 1.002 33.470 32.500 -0.054 0.000 1.033 123 K HN -0.104 nan 8.250 nan 0.000 0.478 124 K N 1.944 122.298 120.400 -0.077 0.000 2.310 124 K HA 0.186 4.470 4.320 -0.060 0.000 0.290 124 K C -0.429 176.101 176.600 -0.117 0.000 1.077 124 K CA -0.367 55.863 56.287 -0.094 0.000 0.922 124 K CB 0.448 32.904 32.500 -0.073 0.000 1.057 124 K HN 0.388 nan 8.250 nan 0.000 0.479 125 V N 0.030 119.847 119.914 -0.162 0.000 3.178 125 V HA 0.512 4.596 4.120 -0.060 0.000 0.302 125 V C -1.174 174.766 176.094 -0.257 0.000 1.262 125 V CA -1.397 60.784 62.300 -0.198 0.000 1.030 125 V CB 2.038 33.733 31.823 -0.214 0.000 1.074 125 V HN 0.672 nan 8.190 nan 0.000 0.438 126 R N 2.673 123.004 120.500 -0.282 0.000 2.246 126 R HA 0.751 5.055 4.340 -0.060 0.000 0.332 126 R C -1.058 174.964 176.300 -0.463 0.000 0.974 126 R CA -0.433 55.465 56.100 -0.335 0.000 0.837 126 R CB 1.618 31.753 30.300 -0.275 0.000 1.145 126 R HN 0.745 nan 8.270 nan 0.000 0.467 127 I N 2.644 122.902 120.570 -0.521 0.000 2.412 127 I HA 0.357 4.491 4.170 -0.060 0.000 0.296 127 I C -0.190 175.557 176.117 -0.617 0.000 0.987 127 I CA -1.203 59.735 61.300 -0.602 0.000 1.180 127 I CB 2.076 39.670 38.000 -0.678 0.000 1.340 127 I HN 0.172 nan 8.210 nan 0.000 0.455 128 V N 6.230 125.750 119.914 -0.656 0.000 2.459 128 V HA 0.482 4.565 4.120 -0.060 0.000 0.295 128 V C -0.084 175.799 176.094 -0.352 0.000 1.029 128 V CA -0.663 61.339 62.300 -0.496 0.000 0.874 128 V CB 1.924 33.516 31.823 -0.384 0.000 0.985 128 V HN 0.542 nan 8.190 nan 0.000 0.438 129 V N 2.995 122.684 119.914 -0.375 0.000 2.815 129 V HA 0.727 4.811 4.120 -0.060 0.000 0.314 129 V C -2.544 173.506 176.094 -0.074 0.000 1.064 129 V CA -2.516 59.654 62.300 -0.218 0.000 0.952 129 V CB 2.128 33.749 31.823 -0.335 0.000 1.020 129 V HN 0.701 nan 8.190 nan 0.000 0.439 130 P HA 0.398 nan 4.420 nan 0.000 0.214 130 P C -0.518 176.866 177.300 0.139 0.000 1.826 130 P CA 0.179 63.314 63.100 0.059 0.000 0.977 130 P CB 0.116 31.828 31.700 0.020 0.000 1.930 131 E N 0.322 120.626 120.200 0.175 0.000 2.195 131 E HA 0.425 4.738 4.350 -0.060 0.000 0.271 131 E C 0.970 177.652 176.600 0.137 0.000 0.923 131 E CA -0.695 55.835 56.400 0.216 0.000 0.790 131 E CB 2.047 31.977 29.700 0.383 0.000 1.155 131 E HN 0.200 nan 8.360 nan 0.000 0.402 132 G N 0.804 109.664 108.800 0.100 0.000 3.393 132 G HA2 0.285 4.209 3.960 -0.060 0.000 0.255 132 G HA3 0.285 4.209 3.960 -0.060 0.000 0.255 132 G C 0.721 175.639 174.900 0.029 0.000 1.097 132 G CA 0.182 45.314 45.100 0.054 0.000 0.780 132 G HN 0.620 nan 8.290 nan 0.000 0.540 133 A N -0.515 122.325 122.820 0.034 0.000 2.783 133 A HA 0.151 4.434 4.320 -0.060 0.000 0.292 133 A C 2.077 179.653 177.584 -0.014 0.000 1.495 133 A CA 1.640 53.674 52.037 -0.005 0.000 0.787 133 A CB -1.633 17.352 19.000 -0.026 0.000 1.017 133 A HN 2.266 nan 8.150 nan 0.000 0.516 134 G N -1.826 106.971 108.800 -0.005 0.000 2.175 134 G HA2 -0.357 3.567 3.960 -0.060 0.000 0.265 134 G HA3 -0.357 3.567 3.960 -0.060 0.000 0.265 134 G C 0.451 175.337 174.900 -0.022 0.000 0.979 134 G CA 1.190 46.282 45.100 -0.014 0.000 0.663 134 G HN 1.052 nan 8.290 nan 0.000 0.533 135 E N -0.330 119.858 120.200 -0.020 0.000 2.452 135 E HA 0.270 4.584 4.350 -0.060 0.000 0.197 135 E C 0.991 177.567 176.600 -0.041 0.000 1.022 135 E CA 0.784 57.166 56.400 -0.030 0.000 0.890 135 E CB 0.395 30.080 29.700 -0.025 0.000 0.918 135 E HN 0.769 nan 8.360 nan 0.000 0.496 136 S N 0.219 115.901 115.700 -0.031 0.000 2.565 136 S HA 0.309 4.743 4.470 -0.060 0.000 0.269 136 S C -1.068 173.518 174.600 -0.023 0.000 1.153 136 S CA -1.163 57.010 58.200 -0.044 0.000 0.835 136 S CB 1.242 64.422 63.200 -0.033 0.000 1.122 136 S HN -0.089 nan 8.310 nan 0.000 0.462 137 N N 1.810 120.486 118.700 -0.040 0.000 2.439 137 N HA 0.380 5.084 4.740 -0.060 0.000 0.243 137 N C -0.841 174.696 175.510 0.046 0.000 1.088 137 N CA 0.032 53.078 53.050 -0.005 0.000 0.940 137 N CB 1.312 39.777 38.487 -0.036 0.000 1.180 137 N HN 0.701 nan 8.380 nan 0.000 0.505 138 T N -0.672 113.933 114.554 0.085 0.000 2.907 138 T HA 0.208 4.521 4.350 -0.060 0.000 0.292 138 T C 1.351 176.169 174.700 0.196 0.000 1.043 138 T CA -0.617 61.568 62.100 0.142 0.000 1.003 138 T CB 0.962 69.912 68.868 0.135 0.000 1.084 138 T HN 0.412 nan 8.240 nan 0.000 0.483 139 S N 2.103 117.969 115.700 0.277 0.000 2.402 139 S HA 0.046 4.480 4.470 -0.060 0.000 0.229 139 S C 2.037 176.917 174.600 0.467 0.000 1.021 139 S CA 1.325 59.740 58.200 0.358 0.000 0.974 139 S CB -0.604 62.852 63.200 0.425 0.000 0.800 139 S HN 0.875 nan 8.310 nan 0.000 0.484 140 G N 0.862 109.906 108.800 0.407 0.000 2.920 140 G HA2 0.164 4.088 3.960 -0.060 0.000 0.208 140 G HA3 0.164 4.088 3.960 -0.060 0.000 0.208 140 G C 0.345 175.370 174.900 0.208 0.000 1.159 140 G CA 0.043 45.327 45.100 0.307 0.000 0.784 140 G HN 0.494 nan 8.290 nan 0.000 0.535 141 T N 1.266 115.933 114.554 0.188 0.000 2.792 141 T HA 0.376 4.690 4.350 -0.060 0.000 0.286 141 T C 1.515 176.266 174.700 0.084 0.000 0.970 141 T CA 1.181 63.358 62.100 0.128 0.000 1.187 141 T CB 0.455 69.383 68.868 0.101 0.000 0.915 141 T HN 0.861 nan 8.240 nan 0.000 0.529 142 G N 2.462 111.274 108.800 0.021 0.000 2.195 142 G HA2 -0.298 3.626 3.960 -0.060 0.000 0.246 142 G HA3 -0.298 3.626 3.960 -0.060 0.000 0.246 142 G C 1.010 175.841 174.900 -0.115 0.000 0.984 142 G CA 0.133 45.184 45.100 -0.082 0.000 0.633 142 G HN 0.613 nan 8.290 nan 0.000 0.525 143 V N 2.122 122.023 119.914 -0.020 0.000 2.270 143 V HA -0.114 3.970 4.120 -0.060 0.000 0.245 143 V C 2.754 178.805 176.094 -0.072 0.000 1.043 143 V CA 2.648 64.935 62.300 -0.021 0.000 1.014 143 V CB -0.886 30.916 31.823 -0.034 0.000 0.645 143 V HN 0.791 nan 8.190 nan 0.000 0.447 144 W N 2.362 123.617 121.300 -0.075 0.000 2.358 144 W HA -0.212 4.411 4.660 -0.062 0.000 0.303 144 W C 2.117 178.530 176.519 -0.177 0.000 1.208 144 W CA 1.728 58.997 57.345 -0.128 0.000 1.274 144 W CB -0.848 28.600 29.460 -0.020 0.000 1.138 144 W HN 0.576 nan 8.180 nan 0.000 0.515 145 E N 0.840 120.390 120.200 -1.082 0.000 2.106 145 E HA -0.226 4.087 4.350 -0.060 0.000 0.192 145 E C 1.448 177.767 176.600 -0.469 0.000 0.984 145 E CA 1.626 57.380 56.400 -1.077 0.000 0.806 145 E CB -0.679 28.285 29.700 -1.226 0.000 0.750 145 E HN 0.013 nan 8.360 nan 0.000 0.458 146 D N 0.558 120.762 120.400 -0.326 0.000 2.178 146 D HA -0.084 4.520 4.640 -0.060 0.000 0.202 146 D C 2.047 178.261 176.300 -0.144 0.000 0.974 146 D CA 1.212 55.103 54.000 -0.182 0.000 0.841 146 D CB -0.083 40.651 40.800 -0.110 0.000 0.953 146 D HN 0.324 nan 8.370 nan 0.000 0.478 147 M N -0.453 119.054 119.600 -0.154 0.000 2.134 147 M HA -0.058 4.386 4.480 -0.060 0.000 0.262 147 M C 2.045 178.251 176.300 -0.156 0.000 1.076 147 M CA 0.729 55.950 55.300 -0.131 0.000 1.143 147 M CB -0.082 32.441 32.600 -0.127 0.000 1.346 147 M HN -0.050 nan 8.290 nan 0.000 0.421 148 I N 0.863 121.296 120.570 -0.228 0.000 2.493 148 I HA -0.075 4.059 4.170 -0.060 0.000 0.254 148 I C 2.201 178.243 176.117 -0.124 0.000 1.160 148 I CA 1.077 62.242 61.300 -0.226 0.000 1.445 148 I CB -0.728 37.038 38.000 -0.391 0.000 1.086 148 I HN 0.222 nan 8.210 nan 0.000 0.433 149 G N -0.378 108.339 108.800 -0.138 0.000 2.471 149 G HA2 -0.196 3.728 3.960 -0.060 0.000 0.219 149 G HA3 -0.196 3.728 3.960 -0.060 0.000 0.219 149 G C 1.815 176.675 174.900 -0.066 0.000 1.125 149 G CA 0.146 45.186 45.100 -0.099 0.000 0.775 149 G HN 0.317 nan 8.290 nan 0.000 0.548 150 R N 0.202 120.662 120.500 -0.066 0.000 2.280 150 R HA -0.027 4.276 4.340 -0.060 0.000 0.207 150 R C 2.804 179.088 176.300 -0.026 0.000 1.043 150 R CA 1.271 57.347 56.100 -0.040 0.000 1.006 150 R CB -0.241 30.039 30.300 -0.034 0.000 0.885 150 R HN 0.502 nan 8.270 nan 0.000 0.467 151 T N -1.970 112.567 114.554 -0.028 0.000 2.962 151 T HA -0.150 4.164 4.350 -0.060 0.000 0.270 151 T C 0.821 175.518 174.700 -0.005 0.000 1.088 151 T CA 0.630 62.724 62.100 -0.011 0.000 1.127 151 T CB -0.067 68.798 68.868 -0.004 0.000 0.883 151 T HN 0.321 nan 8.240 nan 0.000 0.493 152 Q N 0.457 120.251 119.800 -0.011 0.000 2.494 152 Q HA -0.176 4.127 4.340 -0.060 0.000 0.272 152 Q C -0.875 175.126 176.000 0.002 0.000 1.145 152 Q CA 0.880 56.679 55.803 -0.007 0.000 0.943 152 Q CB -1.766 26.969 28.738 -0.006 0.000 1.338 152 Q HN 0.724 nan 8.270 nan 0.000 0.492 153 D N -0.618 119.787 120.400 0.008 0.000 2.542 153 D HA 0.299 4.903 4.640 -0.060 0.000 0.252 153 D C 0.178 176.495 176.300 0.028 0.000 1.222 153 D CA -0.565 53.446 54.000 0.018 0.000 0.895 153 D CB 0.999 41.812 40.800 0.021 0.000 1.207 153 D HN 0.032 nan 8.370 nan 0.000 0.558 154 I N 3.979 124.565 120.570 0.028 0.000 2.361 154 I HA -0.169 3.965 4.170 -0.060 0.000 0.251 154 I C 1.795 177.944 176.117 0.054 0.000 1.133 154 I CA 1.539 62.862 61.300 0.038 0.000 1.413 154 I CB 0.079 38.096 38.000 0.029 0.000 1.073 154 I HN 0.399 nan 8.210 nan 0.000 0.424 155 K N -0.676 119.752 120.400 0.046 0.000 2.025 155 K HA -0.124 4.159 4.320 -0.060 0.000 0.207 155 K C 1.984 178.626 176.600 0.070 0.000 1.049 155 K CA 1.987 58.305 56.287 0.051 0.000 0.933 155 K CB -0.680 31.842 32.500 0.037 0.000 0.714 155 K HN 0.313 nan 8.250 nan 0.000 0.438 156 T N 2.225 116.822 114.554 0.071 0.000 2.684 156 T HA -0.136 4.178 4.350 -0.060 0.000 0.267 156 T C 2.032 176.822 174.700 0.150 0.000 1.036 156 T CA 1.298 63.457 62.100 0.097 0.000 1.148 156 T CB -0.299 68.613 68.868 0.073 0.000 0.863 156 T HN 0.124 nan 8.240 nan 0.000 0.436 157 I N 0.955 121.602 120.570 0.128 0.000 2.118 157 I HA -0.286 3.848 4.170 -0.060 0.000 0.241 157 I C 2.916 179.181 176.117 0.248 0.000 1.070 157 I CA 1.576 62.987 61.300 0.185 0.000 1.327 157 I CB -0.456 37.614 38.000 0.117 0.000 1.034 157 I HN 0.307 nan 8.210 nan 0.000 0.405 158 Q N 0.430 120.329 119.800 0.165 0.000 2.045 158 Q HA -0.251 4.052 4.340 -0.060 0.000 0.206 158 Q C 2.066 178.140 176.000 0.123 0.000 0.991 158 Q CA 1.983 57.870 55.803 0.139 0.000 0.851 158 Q CB -0.201 28.590 28.738 0.087 0.000 0.911 158 Q HN 0.481 nan 8.270 nan 0.000 0.418 159 N N -0.102 118.662 118.700 0.107 0.000 2.223 159 N HA -0.147 4.556 4.740 -0.060 0.000 0.185 159 N C 1.376 176.917 175.510 0.053 0.000 1.016 159 N CA 0.895 53.982 53.050 0.062 0.000 0.863 159 N CB -0.347 38.173 38.487 0.055 0.000 0.983 159 N HN 0.192 nan 8.380 nan 0.000 0.429 160 F N 1.853 121.798 119.950 -0.009 0.000 2.113 160 F HA -0.063 4.428 4.527 -0.061 0.000 0.297 160 F C 2.565 178.258 175.800 -0.177 0.000 1.103 160 F CA 1.204 59.165 58.000 -0.064 0.000 1.248 160 F CB -0.016 38.999 39.000 0.024 0.000 0.999 160 F HN -0.096 nan 8.300 nan 0.000 0.475 161 R N 0.434 121.007 120.500 0.123 0.000 2.105 161 R HA -0.193 4.111 4.340 -0.060 0.000 0.239 161 R C 1.770 177.998 176.300 -0.120 0.000 1.135 161 R CA 1.968 58.036 56.100 -0.053 0.000 0.967 161 R CB -0.587 29.830 30.300 0.194 0.000 0.861 161 R HN 0.425 nan 8.270 nan 0.000 0.442 162 N N 0.010 118.667 118.700 -0.073 0.000 2.520 162 N HA -0.080 4.624 4.740 -0.060 0.000 0.185 162 N C 0.614 176.022 175.510 -0.169 0.000 1.068 162 N CA 0.438 53.438 53.050 -0.084 0.000 0.911 162 N CB 0.094 38.555 38.487 -0.043 0.000 0.961 162 N HN 0.184 nan 8.380 nan 0.000 0.446 163 N N 0.358 118.886 118.700 -0.287 0.000 2.280 163 N HA 0.141 4.845 4.740 -0.060 0.000 0.192 163 N C -0.377 174.859 175.510 -0.458 0.000 1.109 163 N CA 0.153 52.986 53.050 -0.361 0.000 0.855 163 N CB 0.547 38.775 38.487 -0.431 0.000 0.974 163 N HN 0.209 nan 8.380 nan 0.000 0.482 164 I N 1.679 121.949 120.570 -0.500 0.000 2.379 164 I HA 0.004 4.138 4.170 -0.060 0.000 0.290 164 I C 1.544 177.394 176.117 -0.446 0.000 1.063 164 I CA -0.332 60.596 61.300 -0.620 0.000 1.351 164 I CB 1.194 38.654 38.000 -0.899 0.000 1.410 164 I HN -0.125 nan 8.210 nan 0.000 0.505 165 V N 3.406 123.079 119.914 -0.401 0.000 3.354 165 V HA 0.467 4.551 4.120 -0.060 0.000 0.258 165 V C 0.718 176.709 176.094 -0.170 0.000 1.159 165 V CA 0.508 62.670 62.300 -0.231 0.000 1.125 165 V CB 0.004 31.715 31.823 -0.186 0.000 0.774 165 V HN 0.710 nan 8.190 nan 0.000 0.464 166 A N -0.315 122.313 122.820 -0.320 0.000 2.517 166 A HA 0.782 5.066 4.320 -0.060 0.000 0.297 166 A C -1.411 175.878 177.584 -0.492 0.000 1.050 166 A CA -0.417 51.469 52.037 -0.251 0.000 0.694 166 A CB 1.009 19.928 19.000 -0.135 0.000 1.277 166 A HN 0.255 nan 8.150 nan 0.000 0.400 167 F N 2.366 122.202 119.950 -0.189 0.000 2.293 167 F HA 0.510 5.001 4.527 -0.060 0.000 0.370 167 F C 0.377 176.066 175.800 -0.186 0.000 1.090 167 F CA -0.463 57.452 58.000 -0.142 0.000 1.133 167 F CB 1.851 40.813 39.000 -0.063 0.000 1.360 167 F HN 0.530 nan 8.300 nan 0.000 0.489 168 V N 1.440 121.289 119.914 -0.110 0.000 2.841 168 V HA 0.707 4.791 4.120 -0.060 0.000 0.310 168 V C -2.945 173.119 176.094 -0.050 0.000 1.090 168 V CA -3.188 59.009 62.300 -0.172 0.000 0.930 168 V CB 2.126 33.636 31.823 -0.522 0.000 1.014 168 V HN 0.205 nan 8.190 nan 0.000 0.425 169 P HA 0.041 nan 4.420 nan 0.000 0.266 169 P C 0.031 177.373 177.300 0.070 0.000 1.193 169 P CA 0.218 63.354 63.100 0.059 0.000 0.770 169 P CB 0.268 32.009 31.700 0.067 0.000 0.836 170 N N 1.218 119.982 118.700 0.107 0.000 2.345 170 N HA -0.084 4.620 4.740 -0.060 0.000 0.243 170 N C 1.211 176.791 175.510 0.117 0.000 1.246 170 N CA 0.691 53.797 53.050 0.092 0.000 0.863 170 N CB 0.571 39.166 38.487 0.179 0.000 1.096 170 N HN 0.365 nan 8.380 nan 0.000 0.446 171 S N 2.296 118.024 115.700 0.047 0.000 2.447 171 S HA 0.002 4.436 4.470 -0.060 0.000 0.233 171 S C 1.614 176.393 174.600 0.299 0.000 1.006 171 S CA 0.782 59.067 58.200 0.141 0.000 0.957 171 S CB -0.603 62.640 63.200 0.073 0.000 0.773 171 S HN 0.940 nan 8.310 nan 0.000 0.507 172 G N 2.261 111.289 108.800 0.380 0.000 2.952 172 G HA2 -0.472 3.452 3.960 -0.060 0.000 0.346 172 G HA3 -0.472 3.452 3.960 -0.060 0.000 0.346 172 G C 1.347 176.573 174.900 0.543 0.000 1.191 172 G CA 1.988 47.390 45.100 0.503 0.000 0.961 172 G HN 1.410 nan 8.290 nan 0.000 0.588 173 S N 1.051 116.994 115.700 0.406 0.000 2.527 173 S HA 0.575 5.008 4.470 -0.060 0.000 0.222 173 S C 1.246 176.054 174.600 0.348 0.000 0.985 173 S CA 1.265 59.664 58.200 0.331 0.000 0.921 173 S CB 0.061 63.492 63.200 0.386 0.000 0.772 173 S HN 1.917 nan 8.310 nan 0.000 0.529 174 A N 1.763 124.795 122.820 0.355 0.000 2.366 174 A HA 0.576 4.860 4.320 -0.060 0.000 0.272 174 A C 0.731 178.532 177.584 0.363 0.000 1.135 174 A CA -0.763 51.456 52.037 0.304 0.000 0.804 174 A CB 0.272 19.425 19.000 0.254 0.000 1.064 174 A HN 0.295 nan 8.150 nan 0.000 0.499 175 R N 0.611 121.251 120.500 0.233 0.000 2.343 175 R HA 0.074 4.377 4.340 -0.060 0.000 0.202 175 R C 0.145 176.601 176.300 0.260 0.000 1.023 175 R CA 0.667 56.867 56.100 0.167 0.000 1.084 175 R CB -0.338 29.996 30.300 0.055 0.000 0.956 175 R HN 0.597 nan 8.270 nan 0.000 0.478 176 K N 0.473 121.046 120.400 0.288 0.000 2.426 176 K HA 0.257 4.541 4.320 -0.060 0.000 0.254 176 K C -0.963 175.698 176.600 0.102 0.000 0.936 176 K CA -0.745 55.644 56.287 0.169 0.000 0.801 176 K CB 1.007 33.576 32.500 0.115 0.000 1.139 176 K HN -0.136 nan 8.250 nan 0.000 0.424 177 L N 3.630 124.797 121.223 -0.094 0.000 2.453 177 L HA 0.291 4.595 4.340 -0.060 0.000 0.261 177 L C 0.189 177.080 176.870 0.034 0.000 1.179 177 L CA -0.101 54.561 54.840 -0.297 0.000 0.813 177 L CB -0.118 41.331 42.059 -1.015 0.000 1.110 177 L HN 0.607 nan 8.230 nan 0.000 0.466 178 F N 2.548 122.544 119.950 0.077 0.000 2.506 178 F HA 0.406 4.896 4.527 -0.062 0.000 0.371 178 F C 0.954 176.928 175.800 0.290 0.000 1.078 178 F CA 0.074 58.176 58.000 0.170 0.000 1.195 178 F CB 0.369 39.457 39.000 0.146 0.000 1.099 178 F HN 0.716 nan 8.300 nan 0.000 0.548 179 A N 4.533 127.039 122.820 -0.523 0.000 2.800 179 A HA -0.319 3.965 4.320 -0.060 0.000 0.292 179 A C 1.537 179.213 177.584 0.153 0.000 1.474 179 A CA 1.167 53.008 52.037 -0.326 0.000 0.744 179 A CB -2.504 16.252 19.000 -0.406 0.000 1.044 179 A HN 1.010 nan 8.150 nan 0.000 0.489 180 Q N 0.000 119.903 119.800 0.171 0.000 2.369 180 Q HA -0.115 4.188 4.340 -0.060 0.000 0.206 180 Q C 0.817 176.975 176.000 0.263 0.000 0.963 180 Q CA 1.469 57.442 55.803 0.284 0.000 0.894 180 Q CB -0.164 28.553 28.738 -0.035 0.000 0.965 180 Q HN 0.751 nan 8.270 nan 0.000 0.475 181 D N -0.766 119.712 120.400 0.130 0.000 2.395 181 D HA 0.044 4.648 4.640 -0.060 0.000 0.213 181 D C 1.038 177.369 176.300 0.051 0.000 1.110 181 D CA -0.084 53.968 54.000 0.087 0.000 0.835 181 D CB 0.389 41.210 40.800 0.035 0.000 0.965 181 D HN 0.350 nan 8.370 nan 0.000 0.505 182 Q N 0.037 119.864 119.800 0.045 0.000 2.580 182 Q HA 0.385 4.689 4.340 -0.060 0.000 0.239 182 Q C 0.646 176.585 176.000 -0.101 0.000 0.873 182 Q CA 0.188 55.970 55.803 -0.035 0.000 0.951 182 Q CB 0.689 29.384 28.738 -0.071 0.000 1.172 182 Q HN 0.223 nan 8.270 nan 0.000 0.616 183 A N 0.794 123.512 122.820 -0.170 0.000 2.332 183 A HA 0.097 4.381 4.320 -0.060 0.000 0.258 183 A C -0.084 177.195 177.584 -0.509 0.000 1.087 183 A CA -0.121 51.626 52.037 -0.484 0.000 0.802 183 A CB 0.257 18.690 19.000 -0.946 0.000 1.042 183 A HN 0.195 nan 8.150 nan 0.000 0.489 184 D N -0.282 119.810 120.400 -0.514 0.000 2.338 184 D HA 0.343 4.947 4.640 -0.060 0.000 0.208 184 D C 0.368 176.468 176.300 -0.334 0.000 0.997 184 D CA 1.522 55.333 54.000 -0.315 0.000 0.880 184 D CB 0.459 41.127 40.800 -0.220 0.000 0.980 184 D HN 0.685 nan 8.370 nan 0.000 0.509 185 A N 0.114 122.568 122.820 -0.610 0.000 2.517 185 A HA 0.504 4.788 4.320 -0.060 0.000 0.297 185 A C -1.670 175.589 177.584 -0.541 0.000 1.050 185 A CA -0.726 51.107 52.037 -0.340 0.000 0.694 185 A CB 1.390 20.260 19.000 -0.216 0.000 1.277 185 A HN 0.019 nan 8.150 nan 0.000 0.400 186 W N 2.717 123.944 121.300 -0.123 0.000 2.587 186 W HA 0.404 5.031 4.660 -0.054 0.000 0.324 186 W C -0.779 175.650 176.519 -0.151 0.000 1.040 186 W CA -0.805 56.445 57.345 -0.158 0.000 1.222 186 W CB 1.608 30.946 29.460 -0.204 0.000 1.381 186 W HN 0.396 nan 8.180 nan 0.000 0.483 187 I N 3.160 123.743 120.570 0.022 0.000 2.379 187 I HA 0.138 4.272 4.170 -0.060 0.000 0.290 187 I C 0.658 176.686 176.117 -0.147 0.000 1.063 187 I CA 0.716 61.989 61.300 -0.044 0.000 1.351 187 I CB 0.140 38.125 38.000 -0.025 0.000 1.410 187 I HN 0.307 nan 8.210 nan 0.000 0.505 188 T N 5.503 119.933 114.554 -0.207 0.000 2.591 188 T HA 0.587 4.900 4.350 -0.060 0.000 0.274 188 T C -1.720 172.755 174.700 -0.375 0.000 0.945 188 T CA -0.483 61.425 62.100 -0.321 0.000 1.087 188 T CB 0.795 69.525 68.868 -0.230 0.000 1.416 188 T HN 0.408 nan 8.240 nan 0.000 0.514 189 W N 0.778 122.125 121.300 0.078 0.000 2.627 189 W HA 0.533 5.156 4.660 -0.061 0.000 0.339 189 W C 1.142 177.705 176.519 0.073 0.000 1.058 189 W CA -0.859 56.521 57.345 0.059 0.000 1.223 189 W CB 1.005 30.500 29.460 0.057 0.000 1.389 189 W HN 0.592 nan 8.180 nan 0.000 0.541 190 I N 2.502 123.228 120.570 0.260 0.000 2.151 190 I HA -0.363 3.771 4.170 -0.060 0.000 0.243 190 I C 2.292 178.472 176.117 0.104 0.000 1.080 190 I CA 2.348 63.727 61.300 0.132 0.000 1.339 190 I CB -0.493 37.536 38.000 0.049 0.000 1.039 190 I HN 0.582 nan 8.210 nan 0.000 0.409 191 D N -1.076 119.320 120.400 -0.006 0.000 2.221 191 D HA -0.325 4.278 4.640 -0.060 0.000 0.204 191 D C 2.053 178.466 176.300 0.188 0.000 0.982 191 D CA 1.406 55.403 54.000 -0.007 0.000 0.857 191 D CB -1.038 39.620 40.800 -0.237 0.000 0.934 191 D HN 0.656 nan 8.370 nan 0.000 0.475 192 W N 1.633 123.010 121.300 0.128 0.000 2.378 192 W HA -0.137 4.497 4.660 -0.043 0.000 0.313 192 W C 2.958 179.523 176.519 0.077 0.000 1.197 192 W CA 2.258 59.681 57.345 0.131 0.000 1.304 192 W CB -0.448 29.102 29.460 0.150 0.000 1.148 192 W HN -0.050 nan 8.180 nan 0.000 0.494 193 S N 0.310 116.251 115.700 0.403 0.000 2.383 193 S HA -0.219 4.215 4.470 -0.060 0.000 0.229 193 S C 2.005 176.609 174.600 0.006 0.000 1.030 193 S CA 1.636 59.967 58.200 0.219 0.000 1.002 193 S CB -0.418 62.908 63.200 0.210 0.000 0.829 193 S HN 0.077 nan 8.310 nan 0.000 0.467 194 K N 1.139 121.547 120.400 0.013 0.000 2.097 194 K HA 0.139 4.423 4.320 -0.060 0.000 0.205 194 K C 2.309 178.865 176.600 -0.074 0.000 1.050 194 K CA 1.157 57.416 56.287 -0.045 0.000 0.938 194 K CB -0.887 31.602 32.500 -0.019 0.000 0.718 194 K HN 0.357 nan 8.250 nan 0.000 0.442 195 S N 1.056 116.726 115.700 -0.049 0.000 2.489 195 S HA 0.042 4.476 4.470 -0.060 0.000 0.228 195 S C 0.568 174.996 174.600 -0.287 0.000 0.995 195 S CA 0.325 58.472 58.200 -0.088 0.000 0.934 195 S CB 0.057 63.161 63.200 -0.161 0.000 0.771 195 S HN 0.283 nan 8.310 nan 0.000 0.522 196 N N 1.414 119.853 118.700 -0.435 0.000 2.723 196 N HA 0.167 4.871 4.740 -0.060 0.000 0.290 196 N C -2.507 172.846 175.510 -0.262 0.000 1.882 196 N CA -0.890 51.877 53.050 -0.472 0.000 0.851 196 N CB 1.353 39.246 38.487 -0.990 0.000 1.234 196 N HN 0.197 nan 8.380 nan 0.000 0.491 197 P HA -0.081 nan 4.420 nan 0.000 0.221 197 P C 0.186 177.454 177.300 -0.054 0.000 1.145 197 P CA 1.274 64.320 63.100 -0.089 0.000 0.795 197 P CB 0.441 32.087 31.700 -0.091 0.000 0.775 198 D N -0.730 119.634 120.400 -0.060 0.000 2.363 198 D HA 0.175 4.779 4.640 -0.060 0.000 0.214 198 D C 0.686 176.982 176.300 -0.007 0.000 1.093 198 D CA 0.109 54.092 54.000 -0.029 0.000 0.837 198 D CB 0.272 41.053 40.800 -0.031 0.000 0.948 198 D HN 0.288 nan 8.370 nan 0.000 0.507 199 I N 0.674 121.245 120.570 0.001 0.000 2.328 199 I HA 0.408 4.542 4.170 -0.060 0.000 0.287 199 I C 1.072 177.250 176.117 0.101 0.000 1.012 199 I CA -0.466 60.868 61.300 0.057 0.000 1.195 199 I CB 1.204 39.269 38.000 0.108 0.000 1.350 199 I HN 0.001 nan 8.210 nan 0.000 0.464 200 G N 4.910 113.751 108.800 0.068 0.000 2.750 200 G HA2 -0.186 3.738 3.960 -0.060 0.000 0.228 200 G HA3 -0.186 3.738 3.960 -0.060 0.000 0.228 200 G C -0.382 174.569 174.900 0.085 0.000 1.367 200 G CA -0.712 44.437 45.100 0.081 0.000 0.871 200 G HN 0.545 nan 8.290 nan 0.000 0.560 201 T N 0.842 115.454 114.554 0.097 0.000 2.890 201 T HA 0.707 5.020 4.350 -0.060 0.000 0.295 201 T C 0.467 175.222 174.700 0.091 0.000 0.993 201 T CA 0.636 62.784 62.100 0.081 0.000 0.979 201 T CB 1.413 70.320 68.868 0.066 0.000 0.967 201 T HN 1.809 nan 8.240 nan 0.000 0.441 202 A N 3.406 126.277 122.820 0.085 0.000 2.454 202 A HA 0.595 4.879 4.320 -0.060 0.000 0.260 202 A C -0.010 177.614 177.584 0.066 0.000 1.106 202 A CA -0.272 51.816 52.037 0.085 0.000 0.780 202 A CB 0.097 19.146 19.000 0.082 0.000 1.044 202 A HN 0.679 nan 8.150 nan 0.000 0.498 203 V N 2.638 122.591 119.914 0.065 0.000 2.448 203 V HA 0.566 4.649 4.120 -0.060 0.000 0.295 203 V C 0.693 176.815 176.094 0.047 0.000 1.025 203 V CA -0.426 61.905 62.300 0.052 0.000 0.859 203 V CB 1.349 33.201 31.823 0.049 0.000 0.988 203 V HN 1.153 nan 8.190 nan 0.000 0.431 204 A N 5.916 128.761 122.820 0.042 0.000 2.440 204 A HA 0.649 4.933 4.320 -0.060 0.000 0.251 204 A C -0.134 177.468 177.584 0.031 0.000 1.089 204 A CA -0.166 51.895 52.037 0.039 0.000 0.779 204 A CB 0.025 19.052 19.000 0.044 0.000 1.022 204 A HN 0.779 nan 8.150 nan 0.000 0.492 205 I N 1.423 122.003 120.570 0.017 0.000 2.581 205 I HA 0.108 4.242 4.170 -0.060 0.000 0.288 205 I C 0.319 176.443 176.117 0.012 0.000 1.047 205 I CA -0.353 60.951 61.300 0.006 0.000 1.374 205 I CB 0.885 38.870 38.000 -0.025 0.000 1.423 205 I HN 0.696 nan 8.210 nan 0.000 0.549 206 E N 5.119 125.328 120.200 0.015 0.000 2.608 206 E HA -0.084 4.230 4.350 -0.060 0.000 0.259 206 E C 0.595 177.211 176.600 0.027 0.000 0.951 206 E CA 0.156 56.570 56.400 0.023 0.000 0.945 206 E CB 0.284 29.995 29.700 0.019 0.000 0.916 206 E HN 0.297 nan 8.360 nan 0.000 0.477 207 K N 2.642 123.072 120.400 0.050 0.000 2.147 207 K HA -0.139 4.145 4.320 -0.060 0.000 0.205 207 K C 0.776 177.421 176.600 0.076 0.000 1.049 207 K CA 1.212 57.548 56.287 0.083 0.000 0.936 207 K CB -0.094 32.462 32.500 0.094 0.000 0.722 207 K HN 0.612 nan 8.250 nan 0.000 0.446 208 D N -0.025 120.404 120.400 0.048 0.000 2.363 208 D HA -0.078 4.526 4.640 -0.060 0.000 0.226 208 D C 1.612 177.927 176.300 0.024 0.000 1.020 208 D CA 0.456 54.480 54.000 0.039 0.000 0.892 208 D CB 0.017 40.833 40.800 0.027 0.000 0.900 208 D HN 0.214 nan 8.370 nan 0.000 0.531 209 L N -0.170 121.060 121.223 0.012 0.000 2.730 209 L HA 0.182 4.486 4.340 -0.060 0.000 0.236 209 L C 0.957 177.805 176.870 -0.037 0.000 1.061 209 L CA -0.136 54.694 54.840 -0.017 0.000 0.898 209 L CB 0.708 42.748 42.059 -0.031 0.000 1.270 209 L HN -0.139 nan 8.230 nan 0.000 0.500 210 V N 2.464 122.349 119.914 -0.048 0.000 2.843 210 V HA 0.124 4.208 4.120 -0.060 0.000 0.305 210 V C 0.029 176.018 176.094 -0.175 0.000 1.065 210 V CA -0.297 61.919 62.300 -0.140 0.000 1.116 210 V CB 1.578 33.274 31.823 -0.211 0.000 0.968 210 V HN 0.062 nan 8.190 nan 0.000 0.487 211 V N 5.108 124.910 119.914 -0.186 0.000 2.769 211 V HA 0.686 4.770 4.120 -0.060 0.000 0.312 211 V C -1.251 174.771 176.094 -0.121 0.000 1.058 211 V CA -0.850 61.413 62.300 -0.063 0.000 0.952 211 V CB 1.704 33.571 31.823 0.073 0.000 1.019 211 V HN 0.716 nan 8.190 nan 0.000 0.445 212 Y N 1.904 122.324 120.300 0.200 0.000 2.376 212 Y HA 0.795 5.308 4.550 -0.062 0.000 0.340 212 Y C 0.409 176.418 175.900 0.181 0.000 0.965 212 Y CA -0.734 57.511 58.100 0.242 0.000 1.078 212 Y CB 1.984 40.526 38.460 0.138 0.000 1.193 212 Y HN 0.607 nan 8.280 nan 0.000 0.452 213 R N 0.469 121.107 120.500 0.230 0.000 2.892 213 R HA 0.698 5.002 4.340 -0.060 0.000 0.265 213 R C -0.633 175.732 176.300 0.108 0.000 1.025 213 R CA -1.020 55.120 56.100 0.067 0.000 0.982 213 R CB 2.156 32.400 30.300 -0.094 0.000 1.185 213 R HN 0.764 nan 8.270 nan 0.000 0.484 214 T N -1.533 113.116 114.554 0.158 0.000 2.943 214 T HA 0.452 4.765 4.350 -0.060 0.000 0.284 214 T C -0.397 174.511 174.700 0.347 0.000 1.015 214 T CA -0.635 61.638 62.100 0.289 0.000 1.042 214 T CB 1.049 70.024 68.868 0.178 0.000 1.055 214 T HN 0.372 nan 8.240 nan 0.000 0.500 215 F N 3.023 123.115 119.950 0.238 0.000 2.385 215 F HA 0.595 5.093 4.527 -0.049 0.000 0.336 215 F C -0.181 175.602 175.800 -0.028 0.000 1.100 215 F CA -0.595 57.386 58.000 -0.031 0.000 1.116 215 F CB 0.803 39.481 39.000 -0.537 0.000 1.166 215 F HN 0.953 nan 8.300 nan 0.000 0.511 216 N N 3.525 121.661 118.700 -0.940 0.000 2.610 216 N HA 0.640 5.344 4.740 -0.060 0.000 0.264 216 N C -1.756 173.309 175.510 -0.742 0.000 1.348 216 N CA -0.659 51.998 53.050 -0.656 0.000 0.819 216 N CB 1.867 40.194 38.487 -0.267 0.000 1.521 216 N HN 0.507 nan 8.380 nan 0.000 0.497 217 V N -2.672 117.019 119.914 -0.372 0.000 3.007 217 V HA 0.793 4.876 4.120 -0.060 0.000 0.311 217 V C -0.701 175.352 176.094 -0.070 0.000 1.120 217 V CA -0.845 61.347 62.300 -0.180 0.000 0.980 217 V CB 1.709 33.492 31.823 -0.068 0.000 1.033 217 V HN 0.925 nan 8.190 nan 0.000 0.429 218 I N 1.762 122.334 120.570 0.004 0.000 2.692 218 I HA 0.841 4.975 4.170 -0.060 0.000 0.293 218 I C -0.300 175.949 176.117 0.220 0.000 1.200 218 I CA -0.671 60.678 61.300 0.082 0.000 1.036 218 I CB 2.002 40.043 38.000 0.068 0.000 1.258 218 I HN 1.194 nan 8.210 nan 0.000 0.421 219 A N 6.837 129.769 122.820 0.186 0.000 2.303 219 A HA 0.544 4.828 4.320 -0.060 0.000 0.317 219 A C -0.511 177.069 177.584 -0.007 0.000 1.149 219 A CA -0.730 51.392 52.037 0.143 0.000 0.822 219 A CB 0.806 19.842 19.000 0.060 0.000 1.131 219 A HN 0.734 nan 8.150 nan 0.000 0.493 220 K N 1.926 122.133 120.400 -0.323 0.000 2.380 220 K HA 0.135 4.419 4.320 -0.060 0.000 0.267 220 K C -0.669 175.708 176.600 -0.372 0.000 0.990 220 K CA -0.314 55.462 56.287 -0.852 0.000 0.946 220 K CB 0.476 32.532 32.500 -0.739 0.000 0.937 220 K HN 0.531 nan 8.250 nan 0.000 0.491 221 E N 0.768 120.766 120.200 -0.337 0.000 2.417 221 E HA 0.008 4.322 4.350 -0.060 0.000 0.261 221 E C 0.895 177.412 176.600 -0.137 0.000 1.000 221 E CA 1.287 57.590 56.400 -0.162 0.000 0.919 221 E CB 0.538 30.168 29.700 -0.116 0.000 0.955 221 E HN 0.942 nan 8.360 nan 0.000 0.455 222 G N 2.229 110.978 108.800 -0.084 0.000 2.132 222 G HA2 -0.271 3.653 3.960 -0.060 0.000 0.234 222 G HA3 -0.271 3.653 3.960 -0.060 0.000 0.234 222 G C 0.491 175.359 174.900 -0.054 0.000 0.989 222 G CA 0.006 45.070 45.100 -0.060 0.000 0.676 222 G HN 0.804 nan 8.290 nan 0.000 0.522 223 A N 0.511 123.296 122.820 -0.059 0.000 2.567 223 A HA 0.552 4.836 4.320 -0.060 0.000 0.240 223 A C 1.312 178.892 177.584 -0.006 0.000 1.053 223 A CA 1.099 53.117 52.037 -0.032 0.000 0.755 223 A CB 0.073 19.064 19.000 -0.016 0.000 0.978 223 A HN 2.077 nan 8.150 nan 0.000 0.507 224 S N 2.198 117.902 115.700 0.006 0.000 2.596 224 S HA 0.159 4.593 4.470 -0.060 0.000 0.260 224 S C 1.232 175.850 174.600 0.031 0.000 1.336 224 S CA 0.046 58.256 58.200 0.016 0.000 0.993 224 S CB 0.759 63.971 63.200 0.020 0.000 0.923 224 S HN 0.788 nan 8.310 nan 0.000 0.567 225 K N 0.609 121.030 120.400 0.034 0.000 2.148 225 K HA -0.127 4.157 4.320 -0.060 0.000 0.204 225 K C 1.907 178.550 176.600 0.071 0.000 1.050 225 K CA 1.471 57.786 56.287 0.047 0.000 0.942 225 K CB -0.439 32.085 32.500 0.040 0.000 0.724 225 K HN 0.844 nan 8.250 nan 0.000 0.446 226 E N -0.101 120.142 120.200 0.071 0.000 2.038 226 E HA -0.168 4.146 4.350 -0.060 0.000 0.195 226 E C 1.624 178.296 176.600 0.120 0.000 1.000 226 E CA 2.088 58.547 56.400 0.099 0.000 0.803 226 E CB 0.034 29.776 29.700 0.071 0.000 0.750 226 E HN 0.295 nan 8.360 nan 0.000 0.448 227 T N 0.839 115.447 114.554 0.089 0.000 2.652 227 T HA -0.221 4.092 4.350 -0.060 0.000 0.267 227 T C 1.860 176.632 174.700 0.121 0.000 1.039 227 T CA 1.701 63.863 62.100 0.104 0.000 1.153 227 T CB -0.289 68.622 68.868 0.071 0.000 0.863 227 T HN 0.271 nan 8.240 nan 0.000 0.428 228 Q N 0.523 120.375 119.800 0.087 0.000 2.135 228 Q HA -0.151 4.153 4.340 -0.060 0.000 0.204 228 Q C 2.129 178.179 176.000 0.084 0.000 0.981 228 Q CA 1.475 57.321 55.803 0.072 0.000 0.856 228 Q CB -0.183 28.586 28.738 0.052 0.000 0.902 228 Q HN 0.454 nan 8.270 nan 0.000 0.425 229 D N -0.109 120.360 120.400 0.115 0.000 2.144 229 D HA -0.132 4.472 4.640 -0.060 0.000 0.200 229 D C 1.388 177.767 176.300 0.132 0.000 0.978 229 D CA 0.710 54.800 54.000 0.149 0.000 0.833 229 D CB -0.212 40.709 40.800 0.202 0.000 0.961 229 D HN 0.136 nan 8.370 nan 0.000 0.470 230 F N 1.181 121.073 119.950 -0.097 0.000 2.146 230 F HA -0.062 4.419 4.527 -0.076 0.000 0.298 230 F C 2.042 177.767 175.800 -0.125 0.000 1.096 230 F CA 0.867 58.645 58.000 -0.371 0.000 1.275 230 F CB -0.243 38.503 39.000 -0.424 0.000 1.008 230 F HN -0.127 nan 8.300 nan 0.000 0.480 231 I N 0.203 120.736 120.570 -0.062 0.000 2.208 231 I HA -0.350 3.784 4.170 -0.060 0.000 0.245 231 I C 2.685 178.738 176.117 -0.107 0.000 1.097 231 I CA 1.282 62.525 61.300 -0.095 0.000 1.363 231 I CB -0.966 37.040 38.000 0.011 0.000 1.051 231 I HN 0.217 nan 8.210 nan 0.000 0.413 232 A N 0.038 122.835 122.820 -0.038 0.000 1.940 232 A HA -0.301 3.983 4.320 -0.060 0.000 0.219 232 A C 2.291 179.870 177.584 -0.008 0.000 1.176 232 A CA 1.667 53.701 52.037 -0.005 0.000 0.631 232 A CB -1.082 17.948 19.000 0.050 0.000 0.814 232 A HN 0.539 nan 8.150 nan 0.000 0.446 233 Y N 0.544 120.733 120.300 -0.184 0.000 2.333 233 Y HA -0.079 4.426 4.550 -0.075 0.000 0.290 233 Y C 1.784 177.558 175.900 -0.210 0.000 1.144 233 Y CA 1.339 59.332 58.100 -0.178 0.000 1.228 233 Y CB -0.261 38.044 38.460 -0.257 0.000 0.985 233 Y HN 0.240 nan 8.280 nan 0.000 0.542 234 L N -0.942 120.114 121.223 -0.277 0.000 2.450 234 L HA -0.175 4.129 4.340 -0.060 0.000 0.224 234 L C 1.658 178.515 176.870 -0.021 0.000 1.149 234 L CA 1.318 56.071 54.840 -0.146 0.000 0.816 234 L CB -0.388 41.633 42.059 -0.064 0.000 0.932 234 L HN 0.096 nan 8.230 nan 0.000 0.449 235 S N -1.455 114.188 115.700 -0.096 0.000 2.578 235 S HA 0.081 4.514 4.470 -0.060 0.000 0.231 235 S C 0.872 175.422 174.600 -0.084 0.000 0.994 235 S CA -0.221 57.933 58.200 -0.078 0.000 0.956 235 S CB 0.296 63.433 63.200 -0.105 0.000 0.870 235 S HN 0.490 nan 8.310 nan 0.000 0.494 236 S N 1.327 116.926 115.700 -0.168 0.000 2.617 236 S HA 0.363 4.797 4.470 -0.060 0.000 0.259 236 S C 0.974 175.495 174.600 -0.131 0.000 1.301 236 S CA -0.449 57.655 58.200 -0.159 0.000 0.984 236 S CB 0.822 63.859 63.200 -0.272 0.000 0.954 236 S HN 0.080 nan 8.310 nan 0.000 0.572 237 K N 0.976 121.331 120.400 -0.076 0.000 2.097 237 K HA -0.113 4.171 4.320 -0.060 0.000 0.206 237 K C 2.192 178.756 176.600 -0.061 0.000 1.049 237 K CA 1.799 58.063 56.287 -0.038 0.000 0.933 237 K CB -0.235 32.259 32.500 -0.009 0.000 0.717 237 K HN 0.766 nan 8.250 nan 0.000 0.442 238 E N -0.064 120.066 120.200 -0.116 0.000 2.072 238 E HA -0.157 4.157 4.350 -0.060 0.000 0.190 238 E C 2.044 178.544 176.600 -0.167 0.000 0.982 238 E CA 1.214 57.549 56.400 -0.109 0.000 0.803 238 E CB -0.484 29.191 29.700 -0.041 0.000 0.755 238 E HN 0.310 nan 8.360 nan 0.000 0.453 239 A N 2.449 125.076 122.820 -0.322 0.000 1.877 239 A HA -0.206 4.078 4.320 -0.060 0.000 0.216 239 A C 2.207 179.796 177.584 0.009 0.000 1.186 239 A CA 1.840 53.745 52.037 -0.220 0.000 0.620 239 A CB -0.506 18.332 19.000 -0.270 0.000 0.822 239 A HN 0.157 nan 8.150 nan 0.000 0.443 240 K N -0.765 119.672 120.400 0.062 0.000 2.077 240 K HA -0.270 4.014 4.320 -0.060 0.000 0.213 240 K C 2.096 178.726 176.600 0.050 0.000 1.051 240 K CA 1.896 58.259 56.287 0.127 0.000 0.929 240 K CB -0.147 32.419 32.500 0.110 0.000 0.715 240 K HN 0.513 nan 8.250 nan 0.000 0.451 241 E N 1.154 121.356 120.200 0.002 0.000 2.107 241 E HA -0.078 4.236 4.350 -0.060 0.000 0.191 241 E C 1.741 178.319 176.600 -0.037 0.000 0.982 241 E CA 0.962 57.354 56.400 -0.012 0.000 0.809 241 E CB -0.099 29.591 29.700 -0.018 0.000 0.756 241 E HN 0.275 nan 8.360 nan 0.000 0.459 242 I N -0.303 120.216 120.570 -0.084 0.000 2.202 242 I HA -0.223 3.911 4.170 -0.060 0.000 0.242 242 I C 1.779 177.830 176.117 -0.110 0.000 1.091 242 I CA 0.814 62.043 61.300 -0.119 0.000 1.368 242 I CB -0.280 37.587 38.000 -0.221 0.000 1.058 242 I HN 0.074 nan 8.210 nan 0.000 0.410 243 F N 1.239 121.041 119.950 -0.246 0.000 2.126 243 F HA -0.271 4.242 4.527 -0.023 0.000 0.299 243 F C 2.568 178.342 175.800 -0.043 0.000 1.096 243 F CA 1.731 59.526 58.000 -0.341 0.000 1.255 243 F CB -0.518 37.878 39.000 -1.007 0.000 0.997 243 F HN -0.038 nan 8.300 nan 0.000 0.479 244 K N 0.665 121.124 120.400 0.097 0.000 2.209 244 K HA -0.227 4.056 4.320 -0.060 0.000 0.204 244 K C 2.158 178.771 176.600 0.021 0.000 1.048 244 K CA 1.343 57.667 56.287 0.063 0.000 0.940 244 K CB -0.153 32.364 32.500 0.029 0.000 0.729 244 K HN 0.179 nan 8.250 nan 0.000 0.451 245 K N -0.407 119.981 120.400 -0.020 0.000 2.148 245 K HA -0.140 4.143 4.320 -0.060 0.000 0.204 245 K C 0.850 177.291 176.600 -0.265 0.000 1.050 245 K CA 1.293 57.474 56.287 -0.175 0.000 0.942 245 K CB 0.022 32.354 32.500 -0.280 0.000 0.724 245 K HN 0.204 nan 8.250 nan 0.000 0.446 246 Y N -0.716 119.578 120.300 -0.010 0.000 2.493 246 Y HA 0.192 4.688 4.550 -0.089 0.000 0.275 246 Y C 1.187 177.039 175.900 -0.080 0.000 1.183 246 Y CA 0.335 58.434 58.100 -0.000 0.000 1.258 246 Y CB 1.078 39.584 38.460 0.077 0.000 1.108 246 Y HN 0.290 nan 8.280 nan 0.000 0.521 247 G N -1.544 107.260 108.800 0.007 0.000 2.176 247 G HA2 -0.266 3.658 3.960 -0.060 0.000 0.232 247 G HA3 -0.266 3.658 3.960 -0.060 0.000 0.232 247 G C -0.230 174.536 174.900 -0.223 0.000 0.986 247 G CA -0.535 44.483 45.100 -0.137 0.000 0.643 247 G HN 0.286 nan 8.290 nan 0.000 0.522 248 W N 1.266 122.547 121.300 -0.031 0.000 2.287 248 W HA 0.788 5.408 4.660 -0.067 0.000 0.313 248 W C 0.961 177.365 176.519 -0.191 0.000 1.267 248 W CA -0.522 56.755 57.345 -0.114 0.000 1.201 248 W CB 0.540 29.908 29.460 -0.154 0.000 1.196 248 W HN 0.131 nan 8.180 nan 0.000 0.536 249 R N 1.123 121.505 120.500 -0.197 0.000 2.919 249 R HA 0.373 4.677 4.340 -0.060 0.000 0.260 249 R C 0.554 176.534 176.300 -0.534 0.000 1.067 249 R CA -0.809 55.037 56.100 -0.423 0.000 1.003 249 R CB 2.000 31.885 30.300 -0.691 0.000 1.192 249 R HN 0.508 nan 8.270 nan 0.000 0.488 250 E N -0.656 119.317 120.200 -0.380 0.000 2.467 250 E HA 0.141 4.454 4.350 -0.060 0.000 0.213 250 E C -0.213 176.238 176.600 -0.249 0.000 0.823 250 E CA 0.105 56.291 56.400 -0.357 0.000 1.233 250 E CB 0.785 30.150 29.700 -0.558 0.000 1.233 250 E HN 0.405 nan 8.360 nan 0.000 0.585 251 H N 0.000 119.179 119.070 0.181 0.000 2.539 251 H HA 0.000 4.520 4.556 -0.059 0.000 0.296 251 H CA 0.000 56.166 56.048 0.197 0.000 1.023 251 H CB 0.000 29.816 29.762 0.089 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496