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 1ds8_1_T DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS VVAAML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.311 176.300 0.018 0.000 2.045 11 D CA 0.000 54.006 54.000 0.010 0.000 0.868 11 D CB 0.000 40.808 40.800 0.014 0.000 0.688 12 L N 2.854 124.087 121.223 0.017 0.000 2.017 12 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 12 L C 2.209 179.098 176.870 0.031 0.000 1.073 12 L CA 1.912 56.765 54.840 0.021 0.000 0.745 12 L CB -0.242 41.824 42.059 0.013 0.000 0.894 12 L HN 0.628 nan 8.230 nan 0.000 0.432 13 A N -1.014 121.822 122.820 0.027 0.000 1.908 13 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 13 A C 2.384 180.004 177.584 0.061 0.000 1.181 13 A CA 2.197 54.253 52.037 0.032 0.000 0.627 13 A CB -0.717 18.297 19.000 0.024 0.000 0.818 13 A HN 0.493 nan 8.150 nan 0.000 0.445 14 S N -0.700 115.039 115.700 0.065 0.000 2.368 14 S HA -0.129 4.340 4.470 -0.001 0.000 0.225 14 S C 1.852 176.536 174.600 0.140 0.000 1.030 14 S CA 1.424 59.681 58.200 0.096 0.000 0.999 14 S CB -0.389 62.847 63.200 0.060 0.000 0.844 14 S HN 0.516 nan 8.310 nan 0.000 0.459 15 L N 1.844 123.131 121.223 0.106 0.000 2.093 15 L HA 0.084 4.424 4.340 -0.001 0.000 0.208 15 L C 2.273 179.260 176.870 0.194 0.000 1.085 15 L CA 1.686 56.613 54.840 0.145 0.000 0.755 15 L CB -1.030 41.080 42.059 0.085 0.000 0.904 15 L HN 0.220 nan 8.230 nan 0.000 0.435 16 A N -0.301 122.595 122.820 0.126 0.000 1.858 16 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 16 A C 2.283 179.950 177.584 0.138 0.000 1.190 16 A CA 2.109 54.206 52.037 0.101 0.000 0.617 16 A CB -0.988 18.037 19.000 0.042 0.000 0.827 16 A HN 0.456 nan 8.150 nan 0.000 0.443 17 I N -1.848 118.812 120.570 0.149 0.000 2.315 17 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 17 I C 2.196 178.511 176.117 0.330 0.000 1.117 17 I CA 1.412 62.816 61.300 0.174 0.000 1.404 17 I CB -0.478 37.636 38.000 0.189 0.000 1.071 17 I HN 0.499 nan 8.210 nan 0.000 0.419 18 Y N 0.572 121.016 120.300 0.239 0.000 2.181 18 Y HA -0.236 4.313 4.550 -0.002 0.000 0.288 18 Y C 2.589 178.635 175.900 0.243 0.000 1.146 18 Y CA 2.025 60.288 58.100 0.271 0.000 1.164 18 Y CB -0.561 37.998 38.460 0.165 0.000 0.982 18 Y HN 0.163 nan 8.280 nan 0.000 0.515 19 S N 0.398 116.217 115.700 0.199 0.000 2.368 19 S HA -0.189 4.280 4.470 -0.001 0.000 0.225 19 S C 1.754 176.390 174.600 0.060 0.000 1.030 19 S CA 1.264 59.512 58.200 0.080 0.000 0.999 19 S CB -0.917 62.364 63.200 0.135 0.000 0.844 19 S HN 0.598 nan 8.310 nan 0.000 0.459 20 F N 1.281 121.211 119.950 -0.034 0.000 2.091 20 F HA -0.176 4.351 4.527 -0.001 0.000 0.299 20 F C 1.807 177.587 175.800 -0.034 0.000 1.103 20 F CA 1.391 59.342 58.000 -0.082 0.000 1.228 20 F CB -0.642 38.190 39.000 -0.280 0.000 0.984 20 F HN 0.233 nan 8.300 nan 0.000 0.477 21 W N 0.308 121.571 121.300 -0.063 0.000 2.342 21 W HA -0.235 4.424 4.660 -0.001 0.000 0.297 21 W C 2.308 178.675 176.519 -0.255 0.000 1.213 21 W CA 0.556 57.795 57.345 -0.176 0.000 1.251 21 W CB -0.389 29.040 29.460 -0.052 0.000 1.136 21 W HN 0.011 nan 8.180 nan 0.000 0.526 22 I N -0.426 120.119 120.570 -0.041 0.000 2.113 22 I HA -0.310 3.859 4.170 -0.001 0.000 0.238 22 I C 2.258 178.324 176.117 -0.085 0.000 1.070 22 I CA 1.526 62.768 61.300 -0.095 0.000 1.332 22 I CB -1.999 35.918 38.000 -0.138 0.000 1.044 22 I HN 0.021 nan 8.210 nan 0.000 0.402 23 F N 1.809 121.620 119.950 -0.231 0.000 2.091 23 F HA -0.282 4.245 4.527 -0.001 0.000 0.299 23 F C 2.390 178.018 175.800 -0.287 0.000 1.103 23 F CA 1.654 59.507 58.000 -0.246 0.000 1.228 23 F CB -0.594 38.239 39.000 -0.278 0.000 0.984 23 F HN 0.009 nan 8.300 nan 0.000 0.477 24 L N 0.888 121.725 121.223 -0.644 0.000 2.042 24 L HA -0.071 4.268 4.340 -0.001 0.000 0.210 24 L C 2.475 179.159 176.870 -0.309 0.000 1.076 24 L CA 2.095 56.565 54.840 -0.618 0.000 0.749 24 L CB -1.451 40.276 42.059 -0.554 0.000 0.893 24 L HN 0.228 nan 8.230 nan 0.000 0.432 25 A N -0.838 121.887 122.820 -0.158 0.000 1.930 25 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 25 A C 2.324 179.880 177.584 -0.046 0.000 1.175 25 A CA 1.417 53.427 52.037 -0.044 0.000 0.627 25 A CB -1.441 17.549 19.000 -0.017 0.000 0.815 25 A HN 0.513 nan 8.150 nan 0.000 0.443 26 G N -0.357 108.358 108.800 -0.142 0.000 2.408 26 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.217 26 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.217 26 G C 1.473 176.331 174.900 -0.070 0.000 1.150 26 G CA 1.118 46.166 45.100 -0.087 0.000 0.776 26 G HN 0.468 nan 8.290 nan 0.000 0.542 27 L N 0.824 121.846 121.223 -0.334 0.000 2.027 27 L HA 0.128 4.467 4.340 -0.001 0.000 0.206 27 L C 2.655 179.503 176.870 -0.038 0.000 1.074 27 L CA 1.317 55.996 54.840 -0.268 0.000 0.745 27 L CB -0.403 41.292 42.059 -0.607 0.000 0.898 27 L HN 0.238 nan 8.230 nan 0.000 0.433 28 I N -1.467 119.063 120.570 -0.067 0.000 2.264 28 I HA -0.343 3.826 4.170 -0.001 0.000 0.248 28 I C 2.402 178.501 176.117 -0.031 0.000 1.111 28 I CA 1.644 62.922 61.300 -0.037 0.000 1.382 28 I CB -0.518 37.488 38.000 0.010 0.000 1.060 28 I HN 0.367 nan 8.210 nan 0.000 0.418 29 Y N 1.017 121.311 120.300 -0.010 0.000 2.145 29 Y HA -0.376 4.173 4.550 -0.001 0.000 0.286 29 Y C 2.652 178.535 175.900 -0.029 0.000 1.145 29 Y CA 1.916 60.066 58.100 0.083 0.000 1.148 29 Y CB -0.749 37.812 38.460 0.168 0.000 0.981 29 Y HN 0.229 nan 8.280 nan 0.000 0.507 30 Y N 0.243 120.521 120.300 -0.036 0.000 2.128 30 Y HA -0.270 4.279 4.550 -0.002 0.000 0.284 30 Y C 2.073 177.846 175.900 -0.212 0.000 1.154 30 Y CA 2.041 60.066 58.100 -0.124 0.000 1.149 30 Y CB -0.803 37.627 38.460 -0.048 0.000 0.976 30 Y HN 0.176 nan 8.280 nan 0.000 0.505 31 L N -0.025 120.952 121.223 -0.411 0.000 1.989 31 L HA -0.263 4.077 4.340 -0.001 0.000 0.211 31 L C 2.651 179.212 176.870 -0.515 0.000 1.071 31 L CA 1.871 56.409 54.840 -0.502 0.000 0.749 31 L CB -0.814 41.104 42.059 -0.235 0.000 0.890 31 L HN 0.263 nan 8.230 nan 0.000 0.431 32 Q N 0.342 119.807 119.800 -0.558 0.000 2.030 32 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 32 Q C 2.217 177.822 176.000 -0.658 0.000 0.986 32 Q CA 2.960 58.339 55.803 -0.706 0.000 0.843 32 Q CB -0.617 27.348 28.738 -1.289 0.000 0.904 32 Q HN 0.614 nan 8.270 nan 0.000 0.420 33 T N -2.059 112.092 114.554 -0.672 0.000 2.788 33 T HA -0.161 4.189 4.350 -0.001 0.000 0.268 33 T C 1.685 176.130 174.700 -0.425 0.000 1.044 33 T CA 1.430 63.221 62.100 -0.515 0.000 1.139 33 T CB -0.431 68.150 68.868 -0.479 0.000 0.867 33 T HN 0.263 nan 8.240 nan 0.000 0.454 34 E N 1.953 121.863 120.200 -0.483 0.000 2.204 34 E HA -0.043 4.306 4.350 -0.001 0.000 0.195 34 E C 1.631 178.052 176.600 -0.298 0.000 0.990 34 E CA 0.757 56.907 56.400 -0.416 0.000 0.821 34 E CB -0.539 28.769 29.700 -0.653 0.000 0.750 34 E HN 0.575 nan 8.360 nan 0.000 0.477 35 N N -0.345 118.161 118.700 -0.323 0.000 2.322 35 N HA 0.065 4.804 4.740 -0.001 0.000 0.216 35 N C 0.110 175.486 175.510 -0.223 0.000 1.144 35 N CA 0.154 53.067 53.050 -0.227 0.000 0.830 35 N CB 0.230 38.588 38.487 -0.215 0.000 1.034 35 N HN 0.272 nan 8.380 nan 0.000 0.484 36 M N -0.628 118.793 119.600 -0.298 0.000 2.496 36 M HA 0.209 4.688 4.480 -0.001 0.000 0.330 36 M C 0.942 177.156 176.300 -0.143 0.000 1.133 36 M CA -0.116 54.948 55.300 -0.394 0.000 0.964 36 M CB 0.654 32.808 32.600 -0.743 0.000 1.401 36 M HN -0.235 nan 8.290 nan 0.000 0.520 37 R N 1.169 121.625 120.500 -0.073 0.000 2.316 37 R HA 0.105 4.444 4.340 -0.001 0.000 0.202 37 R C -0.229 176.103 176.300 0.053 0.000 1.029 37 R CA 0.837 56.934 56.100 -0.005 0.000 1.018 37 R CB 0.117 30.429 30.300 0.019 0.000 0.888 37 R HN 0.302 nan 8.270 nan 0.000 0.471 38 E N -2.128 118.124 120.200 0.085 0.000 2.366 38 E HA 0.367 4.717 4.350 -0.001 0.000 0.278 38 E C 0.045 176.750 176.600 0.175 0.000 0.923 38 E CA -0.133 56.328 56.400 0.103 0.000 0.761 38 E CB 1.890 31.627 29.700 0.062 0.000 1.231 38 E HN 0.069 nan 8.360 nan 0.000 0.443 39 G N 1.199 110.057 108.800 0.097 0.000 2.225 39 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.254 39 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.254 39 G C -0.389 174.452 174.900 -0.098 0.000 0.988 39 G CA 0.392 45.492 45.100 -0.001 0.000 0.625 39 G HN 0.384 nan 8.290 nan 0.000 0.527 40 Y N 0.871 121.160 120.300 -0.018 0.000 2.528 40 Y HA 0.617 5.166 4.550 -0.002 0.000 0.335 40 Y C -1.753 174.142 175.900 -0.009 0.000 1.093 40 Y CA -2.372 55.721 58.100 -0.013 0.000 1.134 40 Y CB 0.992 39.443 38.460 -0.014 0.000 1.253 40 Y HN -0.036 nan 8.280 nan 0.000 0.478 41 P HA 0.153 nan 4.420 nan 0.000 0.272 41 P C -0.736 176.539 177.300 -0.042 0.000 1.230 41 P CA -0.337 62.835 63.100 0.120 0.000 0.788 41 P CB 0.543 32.290 31.700 0.079 0.000 0.949 42 L N 1.309 122.473 121.223 -0.097 0.000 2.467 42 L HA 0.182 4.522 4.340 -0.001 0.000 0.270 42 L C 0.973 177.789 176.870 -0.090 0.000 1.205 42 L CA 0.319 55.046 54.840 -0.188 0.000 0.828 42 L CB -0.025 41.935 42.059 -0.164 0.000 1.101 42 L HN 0.418 nan 8.230 nan 0.000 0.479 43 E N 1.047 121.190 120.200 -0.095 0.000 2.339 43 E HA 0.374 4.723 4.350 -0.001 0.000 0.262 43 E C -1.073 175.501 176.600 -0.044 0.000 0.934 43 E CA -1.024 55.342 56.400 -0.056 0.000 0.802 43 E CB 1.473 31.139 29.700 -0.057 0.000 1.275 43 E HN 0.482 nan 8.360 nan 0.000 0.427 44 N N 1.082 119.769 118.700 -0.021 0.000 2.463 44 N HA 0.034 4.774 4.740 -0.001 0.000 0.270 44 N C 0.458 175.968 175.510 -0.001 0.000 1.205 44 N CA -0.019 53.029 53.050 -0.005 0.000 0.974 44 N CB 0.743 39.235 38.487 0.008 0.000 1.197 44 N HN 0.507 nan 8.380 nan 0.000 0.504 45 E N 0.064 120.279 120.200 0.025 0.000 2.396 45 E HA -0.195 4.154 4.350 -0.001 0.000 0.200 45 E C 0.401 177.051 176.600 0.084 0.000 1.023 45 E CA 0.860 57.290 56.400 0.050 0.000 0.857 45 E CB -0.006 29.791 29.700 0.162 0.000 0.775 45 E HN 0.546 nan 8.360 nan 0.000 0.525 46 D N -0.829 119.605 120.400 0.057 0.000 2.339 46 D HA 0.003 4.642 4.640 -0.001 0.000 0.217 46 D C 1.397 177.710 176.300 0.020 0.000 1.050 46 D CA 0.834 54.862 54.000 0.048 0.000 0.856 46 D CB 0.563 41.384 40.800 0.034 0.000 0.922 46 D HN 0.210 nan 8.370 nan 0.000 0.518 47 G N 0.460 109.263 108.800 0.004 0.000 2.238 47 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 47 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 47 G C 0.550 175.445 174.900 -0.009 0.000 0.996 47 G CA 0.289 45.383 45.100 -0.010 0.000 0.632 47 G HN 0.728 nan 8.290 nan 0.000 0.503 48 T N 0.240 114.793 114.554 -0.003 0.000 2.899 48 T HA 0.563 4.912 4.350 -0.001 0.000 0.295 48 T C -2.470 172.227 174.700 -0.005 0.000 1.033 48 T CA -1.253 60.846 62.100 -0.001 0.000 1.084 48 T CB 1.703 70.573 68.868 0.003 0.000 0.979 48 T HN 0.080 nan 8.240 nan 0.000 0.532 49 P HA 0.284 nan 4.420 nan 0.000 0.263 49 P C -0.377 176.924 177.300 0.001 0.000 1.195 49 P CA -0.050 63.050 63.100 0.000 0.000 0.762 49 P CB 0.060 31.764 31.700 0.008 0.000 0.799 50 A N 4.029 126.847 122.820 -0.003 0.000 2.407 50 A HA 0.431 4.750 4.320 -0.001 0.000 0.248 50 A C 1.613 179.203 177.584 0.010 0.000 1.082 50 A CA 0.381 52.418 52.037 -0.000 0.000 0.785 50 A CB -0.017 18.977 19.000 -0.010 0.000 1.020 50 A HN 0.571 nan 8.150 nan 0.000 0.489 51 A N 1.883 124.710 122.820 0.011 0.000 1.855 51 A HA -0.076 4.243 4.320 -0.001 0.000 0.215 51 A C 1.334 178.929 177.584 0.018 0.000 1.191 51 A CA 1.427 53.472 52.037 0.013 0.000 0.613 51 A CB -0.455 18.551 19.000 0.011 0.000 0.829 51 A HN 0.801 nan 8.150 nan 0.000 0.442 52 N N 0.720 119.431 118.700 0.018 0.000 2.401 52 N HA 0.102 4.841 4.740 -0.001 0.000 0.255 52 N C -0.041 175.493 175.510 0.041 0.000 1.110 52 N CA -0.038 53.027 53.050 0.025 0.000 0.949 52 N CB 0.897 39.397 38.487 0.021 0.000 1.110 52 N HN 0.267 nan 8.380 nan 0.000 0.490 53 Q N 2.203 122.037 119.800 0.057 0.000 2.282 53 Q HA 0.229 4.568 4.340 -0.001 0.000 0.206 53 Q C 0.681 176.761 176.000 0.134 0.000 0.878 53 Q CA -0.093 55.771 55.803 0.101 0.000 0.944 53 Q CB 0.207 29.006 28.738 0.100 0.000 1.100 53 Q HN 0.893 nan 8.270 nan 0.000 0.509 54 G N 1.961 110.814 108.800 0.087 0.000 2.757 54 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.638 54 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.638 54 G C -1.893 173.016 174.900 0.014 0.000 1.344 54 G CA -0.204 44.945 45.100 0.081 0.000 0.855 54 G HN 0.111 nan 8.290 nan 0.000 0.537 55 P HA 0.165 nan 4.420 nan 0.000 0.219 55 P C 0.684 177.855 177.300 -0.215 0.000 1.154 55 P CA 0.688 63.654 63.100 -0.223 0.000 0.826 55 P CB 0.114 31.564 31.700 -0.416 0.000 0.795 56 F N 3.673 123.633 119.950 0.018 0.000 2.506 56 F HA 0.242 4.769 4.527 0.001 0.000 0.371 56 F C -1.376 174.366 175.800 -0.096 0.000 1.078 56 F CA -2.285 55.675 58.000 -0.068 0.000 1.195 56 F CB -0.541 38.334 39.000 -0.210 0.000 1.099 56 F HN 0.021 nan 8.300 nan 0.000 0.548 57 P HA 0.216 nan 4.420 nan 0.000 0.279 57 P C -0.491 176.786 177.300 -0.039 0.000 1.252 57 P CA -0.497 62.624 63.100 0.036 0.000 0.811 57 P CB 1.306 33.050 31.700 0.073 0.000 1.035 58 L N 2.949 124.150 121.223 -0.037 0.000 2.485 58 L HA 0.165 4.504 4.340 -0.001 0.000 0.275 58 L C -1.270 175.561 176.870 -0.064 0.000 1.207 58 L CA -1.399 53.397 54.840 -0.074 0.000 0.855 58 L CB -0.269 41.775 42.059 -0.024 0.000 1.114 58 L HN 0.347 nan 8.230 nan 0.000 0.485 59 P HA 0.145 nan 4.420 nan 0.000 0.276 59 P C -1.346 175.931 177.300 -0.038 0.000 1.252 59 P CA -0.766 62.291 63.100 -0.071 0.000 0.802 59 P CB 0.713 32.347 31.700 -0.110 0.000 1.035 60 K N 0.902 121.290 120.400 -0.020 0.000 2.202 60 K HA 0.398 4.718 4.320 -0.001 0.000 0.264 60 K C -2.348 174.234 176.600 -0.030 0.000 1.010 60 K CA -1.691 54.587 56.287 -0.015 0.000 0.940 60 K CB -0.930 31.567 32.500 -0.005 0.000 0.983 60 K HN 0.214 nan 8.250 nan 0.000 0.475 61 P HA -0.104 nan 4.420 nan 0.000 0.266 61 P C -1.310 175.947 177.300 -0.072 0.000 1.186 61 P CA 0.216 63.292 63.100 -0.040 0.000 0.767 61 P CB 0.381 32.065 31.700 -0.026 0.000 0.820 62 K N -0.248 120.084 120.400 -0.114 0.000 2.469 62 K HA 0.725 5.044 4.320 -0.001 0.000 0.254 62 K C -1.360 175.090 176.600 -0.250 0.000 0.939 62 K CA -0.765 55.399 56.287 -0.205 0.000 0.812 62 K CB 1.515 33.839 32.500 -0.293 0.000 1.301 62 K HN 0.141 nan 8.250 nan 0.000 0.433 63 T N 2.505 116.893 114.554 -0.276 0.000 2.809 63 T HA 0.421 4.770 4.350 -0.001 0.000 0.284 63 T C -1.133 173.425 174.700 -0.238 0.000 0.992 63 T CA -0.518 61.466 62.100 -0.193 0.000 0.957 63 T CB 0.113 68.935 68.868 -0.075 0.000 0.942 63 T HN 0.345 nan 8.240 nan 0.000 0.439 64 F N 2.617 122.570 119.950 0.004 0.000 2.404 64 F HA 0.486 5.012 4.527 -0.001 0.000 0.345 64 F C 0.669 176.471 175.800 0.003 0.000 1.110 64 F CA -1.173 56.829 58.000 0.004 0.000 1.130 64 F CB 0.616 39.619 39.000 0.005 0.000 1.129 64 F HN 0.379 nan 8.300 nan 0.000 0.500 65 I N 5.364 126.042 120.570 0.180 0.000 2.297 65 I HA 0.197 4.366 4.170 -0.001 0.000 0.291 65 I C -0.440 175.734 176.117 0.094 0.000 1.033 65 I CA -0.310 61.050 61.300 0.099 0.000 1.253 65 I CB 0.442 38.474 38.000 0.053 0.000 1.396 65 I HN 0.331 nan 8.210 nan 0.000 0.476 66 L N 8.076 129.346 121.223 0.077 0.000 2.371 66 L HA 0.403 4.742 4.340 -0.001 0.000 0.272 66 L C -2.087 174.800 176.870 0.028 0.000 1.124 66 L CA -1.747 53.125 54.840 0.054 0.000 0.816 66 L CB 0.133 42.224 42.059 0.053 0.000 1.129 66 L HN 0.287 nan 8.230 nan 0.000 0.448 67 P HA 0.150 nan 4.420 nan 0.000 0.274 67 P C -0.947 176.371 177.300 0.031 0.000 1.246 67 P CA -0.343 62.734 63.100 -0.039 0.000 0.795 67 P CB 0.199 31.901 31.700 0.005 0.000 1.006 68 H N 0.204 119.276 119.070 0.004 0.000 2.496 68 H HA -0.086 4.469 4.556 -0.001 0.000 0.323 68 H C 1.146 176.480 175.328 0.010 0.000 1.054 68 H CA 0.937 56.988 56.048 0.005 0.000 1.095 68 H CB -2.252 27.510 29.762 -0.001 0.000 1.595 68 H HN 0.856 nan 8.280 nan 0.000 0.388 69 G N 0.991 109.828 108.800 0.063 0.000 2.390 69 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.299 69 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.299 69 G C 0.975 175.908 174.900 0.056 0.000 1.002 69 G CA 0.597 45.728 45.100 0.052 0.000 0.979 69 G HN 0.723 nan 8.290 nan 0.000 0.513 70 R N -0.283 120.251 120.500 0.057 0.000 2.468 70 R HA 0.391 4.730 4.340 -0.001 0.000 0.280 70 R C 1.735 178.062 176.300 0.045 0.000 0.963 70 R CA 0.439 56.570 56.100 0.052 0.000 1.083 70 R CB 0.295 30.630 30.300 0.059 0.000 1.200 70 R HN 1.260 nan 8.270 nan 0.000 0.541 71 G N 1.389 110.213 108.800 0.040 0.000 2.509 71 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.259 71 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.259 71 G C 0.001 174.930 174.900 0.048 0.000 1.169 71 G CA 0.169 45.293 45.100 0.039 0.000 0.953 71 G HN 0.388 nan 8.290 nan 0.000 0.563 72 T N -2.375 112.212 114.554 0.055 0.000 2.812 72 T HA 0.715 5.064 4.350 -0.001 0.000 0.294 72 T C -0.919 173.837 174.700 0.094 0.000 1.159 72 T CA -0.108 62.038 62.100 0.077 0.000 1.008 72 T CB 2.213 71.116 68.868 0.058 0.000 1.289 72 T HN 1.891 nan 8.240 nan 0.000 0.514 73 L N 1.351 122.660 121.223 0.144 0.000 2.439 73 L HA 0.609 4.948 4.340 -0.001 0.000 0.270 73 L C -1.398 175.575 176.870 0.172 0.000 0.972 73 L CA -0.258 54.682 54.840 0.167 0.000 0.836 73 L CB 1.803 43.989 42.059 0.213 0.000 1.255 73 L HN 1.025 nan 8.230 nan 0.000 0.404 74 T N 4.822 119.438 114.554 0.103 0.000 2.786 74 T HA 0.644 4.993 4.350 -0.001 0.000 0.283 74 T C -0.409 174.327 174.700 0.061 0.000 0.992 74 T CA -0.389 61.743 62.100 0.053 0.000 0.954 74 T CB 1.654 70.535 68.868 0.022 0.000 0.934 74 T HN 0.504 nan 8.240 nan 0.000 0.440 75 V N 2.095 122.037 119.914 0.047 0.000 2.841 75 V HA 0.743 4.862 4.120 -0.001 0.000 0.310 75 V C -3.141 172.957 176.094 0.007 0.000 1.090 75 V CA -3.234 59.097 62.300 0.052 0.000 0.930 75 V CB 1.812 33.700 31.823 0.108 0.000 1.014 75 V HN 0.467 nan 8.190 nan 0.000 0.425 76 P HA 0.578 nan 4.420 nan 0.000 0.272 76 P C 0.123 177.440 177.300 0.029 0.000 1.223 76 P CA 0.492 63.607 63.100 0.026 0.000 0.784 76 P CB 0.984 32.696 31.700 0.019 0.000 0.923 77 G N 0.859 109.681 108.800 0.038 0.000 2.649 77 G HA2 0.563 4.522 3.960 -0.001 0.000 0.290 77 G HA3 0.563 4.522 3.960 -0.001 0.000 0.290 77 G C -3.054 171.865 174.900 0.032 0.000 1.426 77 G CA -1.145 43.974 45.100 0.033 0.000 0.794 77 G HN 0.230 nan 8.290 nan 0.000 0.483 78 P HA 0.251 nan 4.420 nan 0.000 0.264 78 P C -0.229 177.083 177.300 0.019 0.000 1.193 78 P CA -0.067 63.045 63.100 0.021 0.000 0.763 78 P CB 0.795 32.505 31.700 0.018 0.000 0.810 79 E N 2.260 122.468 120.200 0.013 0.000 2.585 79 E HA -0.062 4.287 4.350 -0.001 0.000 0.252 79 E C 0.858 177.461 176.600 0.004 0.000 0.981 79 E CA 0.604 57.007 56.400 0.005 0.000 0.943 79 E CB 0.192 29.887 29.700 -0.009 0.000 0.923 79 E HN 0.420 nan 8.360 nan 0.000 0.486 80 S N 3.341 119.045 115.700 0.008 0.000 2.355 80 S HA -0.212 4.257 4.470 -0.001 0.000 0.222 80 S C 0.852 175.452 174.600 0.000 0.000 1.031 80 S CA 0.831 59.037 58.200 0.011 0.000 0.993 80 S CB -0.415 62.797 63.200 0.020 0.000 0.859 80 S HN 0.694 nan 8.310 nan 0.000 0.453 81 E N 2.492 122.682 120.200 -0.016 0.000 2.585 81 E HA -0.048 4.301 4.350 -0.001 0.000 0.252 81 E C -0.472 176.104 176.600 -0.040 0.000 0.981 81 E CA 0.710 57.085 56.400 -0.042 0.000 0.943 81 E CB 0.215 29.872 29.700 -0.071 0.000 0.923 81 E HN 0.673 nan 8.360 nan 0.000 0.486 82 D N 2.673 123.051 120.400 -0.037 0.000 2.460 82 D HA 0.023 4.662 4.640 -0.001 0.000 0.263 82 D C -0.098 176.183 176.300 -0.031 0.000 1.209 82 D CA -0.410 53.573 54.000 -0.027 0.000 0.818 82 D CB -0.084 40.712 40.800 -0.006 0.000 1.239 82 D HN 0.424 nan 8.370 nan 0.000 0.530 83 R N 0.795 121.265 120.500 -0.051 0.000 2.827 83 R HA 0.459 4.798 4.340 -0.001 0.000 0.269 83 R C -2.239 174.022 176.300 -0.065 0.000 1.048 83 R CA -1.062 55.009 56.100 -0.048 0.000 1.173 83 R CB -1.031 29.213 30.300 -0.092 0.000 1.070 83 R HN -0.127 nan 8.270 nan 0.000 0.498 84 P HA 0.134 nan 4.420 nan 0.000 0.276 84 P C -0.774 176.488 177.300 -0.064 0.000 1.230 84 P CA -0.147 62.932 63.100 -0.035 0.000 0.776 84 P CB 0.557 32.252 31.700 -0.007 0.000 0.888 85 I N 2.604 123.138 120.570 -0.060 0.000 2.306 85 I HA 0.213 4.382 4.170 -0.001 0.000 0.288 85 I C 0.773 176.871 176.117 -0.032 0.000 1.036 85 I CA -1.048 60.210 61.300 -0.070 0.000 1.221 85 I CB 0.496 38.453 38.000 -0.072 0.000 1.385 85 I HN 0.368 nan 8.210 nan 0.000 0.472 86 A N 8.442 131.244 122.820 -0.031 0.000 3.004 86 A HA 0.416 4.735 4.320 -0.001 0.000 0.252 86 A C 0.178 177.760 177.584 -0.004 0.000 1.802 86 A CA 0.226 52.254 52.037 -0.014 0.000 1.424 86 A CB -0.672 18.319 19.000 -0.015 0.000 1.005 86 A HN 0.669 nan 8.150 nan 0.000 0.631 87 L N -0.095 121.138 121.223 0.018 0.000 2.371 87 L HA 0.787 5.126 4.340 -0.001 0.000 0.262 87 L C 0.020 176.927 176.870 0.062 0.000 1.006 87 L CA -0.685 54.187 54.840 0.053 0.000 0.818 87 L CB 2.330 44.445 42.059 0.093 0.000 1.354 87 L HN 0.326 nan 8.230 nan 0.000 0.415 88 A N 1.826 124.669 122.820 0.037 0.000 2.386 88 A HA 0.621 4.940 4.320 -0.001 0.000 0.311 88 A C -0.628 176.859 177.584 -0.161 0.000 1.068 88 A CA -0.643 51.375 52.037 -0.032 0.000 0.743 88 A CB 1.582 20.561 19.000 -0.035 0.000 1.258 88 A HN 0.776 nan 8.150 nan 0.000 0.429 89 R N 0.738 121.052 120.500 -0.310 0.000 2.697 89 R HA 0.120 4.459 4.340 -0.001 0.000 0.265 89 R C 0.273 176.405 176.300 -0.280 0.000 1.009 89 R CA 1.002 56.774 56.100 -0.546 0.000 1.099 89 R CB 0.384 30.475 30.300 -0.349 0.000 0.965 89 R HN 0.748 nan 8.270 nan 0.000 0.428 90 T N 1.454 115.867 114.554 -0.236 0.000 2.971 90 T HA 0.301 4.650 4.350 -0.001 0.000 0.252 90 T C -0.596 174.012 174.700 -0.154 0.000 1.022 90 T CA 0.562 62.593 62.100 -0.115 0.000 0.980 90 T CB 0.539 69.402 68.868 -0.009 0.000 1.044 90 T HN 0.705 nan 8.240 nan 0.000 0.501 91 A N -0.260 122.448 122.820 -0.187 0.000 2.566 91 A HA 0.671 4.990 4.320 -0.001 0.000 0.292 91 A C 0.816 178.293 177.584 -0.178 0.000 1.112 91 A CA -0.476 51.389 52.037 -0.287 0.000 0.707 91 A CB 0.822 19.412 19.000 -0.682 0.000 1.302 91 A HN -0.039 nan 8.150 nan 0.000 0.409 92 V N 0.823 120.638 119.914 -0.165 0.000 2.488 92 V HA -0.043 4.076 4.120 -0.001 0.000 0.246 92 V C 1.432 177.499 176.094 -0.046 0.000 1.046 92 V CA 1.918 64.164 62.300 -0.091 0.000 1.053 92 V CB -0.791 30.984 31.823 -0.079 0.000 0.679 92 V HN 0.907 nan 8.190 nan 0.000 0.458 93 S N 0.188 115.856 115.700 -0.053 0.000 2.592 93 S HA 0.275 4.744 4.470 -0.001 0.000 0.271 93 S C -0.053 174.648 174.600 0.168 0.000 1.326 93 S CA -0.704 57.527 58.200 0.052 0.000 1.024 93 S CB 1.006 64.254 63.200 0.079 0.000 0.921 93 S HN 0.393 nan 8.310 nan 0.000 0.527 94 E N 0.346 120.645 120.200 0.165 0.000 2.391 94 E HA 0.369 4.718 4.350 -0.001 0.000 0.255 94 E C 1.202 177.942 176.600 0.234 0.000 1.187 94 E CA 0.711 57.218 56.400 0.178 0.000 0.941 94 E CB 0.328 30.088 29.700 0.101 0.000 1.010 94 E HN 1.174 nan 8.360 nan 0.000 0.458 95 G N 0.533 109.421 108.800 0.146 0.000 2.141 95 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.242 95 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.242 95 G C -0.220 174.579 174.900 -0.168 0.000 0.982 95 G CA -0.014 45.079 45.100 -0.012 0.000 0.662 95 G HN 0.273 nan 8.290 nan 0.000 0.527 96 F N 0.382 120.375 119.950 0.072 0.000 2.541 96 F HA 0.659 5.185 4.527 -0.002 0.000 0.331 96 F C -1.758 174.132 175.800 0.150 0.000 1.057 96 F CA -2.440 55.604 58.000 0.073 0.000 0.975 96 F CB 1.363 40.384 39.000 0.035 0.000 1.246 96 F HN -0.175 nan 8.300 nan 0.000 0.484 97 P HA 0.101 nan 4.420 nan 0.000 0.269 97 P C -1.272 176.228 177.300 0.334 0.000 1.215 97 P CA 0.059 63.308 63.100 0.247 0.000 0.780 97 P CB 0.318 32.112 31.700 0.157 0.000 0.898 98 H N 0.413 119.515 119.070 0.053 0.000 2.638 98 H HA 0.501 5.056 4.556 -0.002 0.000 0.317 98 H C -0.213 175.134 175.328 0.032 0.000 1.006 98 H CA -1.016 55.054 56.048 0.037 0.000 1.222 98 H CB 1.437 31.210 29.762 0.018 0.000 1.419 98 H HN 0.458 nan 8.280 nan 0.000 0.489 99 A N 5.378 128.261 122.820 0.105 0.000 2.340 99 A HA 0.336 4.655 4.320 -0.001 0.000 0.268 99 A C -2.358 175.255 177.584 0.049 0.000 1.100 99 A CA -1.520 50.560 52.037 0.072 0.000 0.803 99 A CB 0.123 19.149 19.000 0.044 0.000 1.043 99 A HN 0.423 nan 8.150 nan 0.000 0.488 100 P HA 0.095 nan 4.420 nan 0.000 0.268 100 P C 0.976 178.268 177.300 -0.014 0.000 1.204 100 P CA 0.399 63.494 63.100 -0.008 0.000 0.768 100 P CB 0.748 32.411 31.700 -0.062 0.000 0.842 101 T N -0.342 114.203 114.554 -0.015 0.000 3.035 101 T HA 0.182 4.531 4.350 -0.001 0.000 0.259 101 T C 1.059 175.746 174.700 -0.022 0.000 1.078 101 T CA 0.950 63.041 62.100 -0.015 0.000 1.132 101 T CB -0.372 68.490 68.868 -0.010 0.000 0.900 101 T HN 0.422 nan 8.240 nan 0.000 0.480 102 G N 0.385 109.166 108.800 -0.032 0.000 3.356 102 G HA2 0.419 4.378 3.960 -0.001 0.000 0.178 102 G HA3 0.419 4.378 3.960 -0.001 0.000 0.178 102 G C -1.466 173.394 174.900 -0.066 0.000 1.130 102 G CA -0.320 44.758 45.100 -0.036 0.000 0.800 102 G HN 0.243 nan 8.290 nan 0.000 0.669 103 D N 1.373 121.733 120.400 -0.067 0.000 2.347 103 D HA 0.281 4.920 4.640 -0.001 0.000 0.235 103 D C -1.069 175.133 176.300 -0.162 0.000 1.149 103 D CA -1.948 51.984 54.000 -0.114 0.000 0.850 103 D CB 2.013 42.775 40.800 -0.063 0.000 1.061 103 D HN -0.060 nan 8.370 nan 0.000 0.487 104 P HA -0.194 nan 4.420 nan 0.000 0.216 104 P C 1.744 178.890 177.300 -0.257 0.000 1.150 104 P CA 0.936 63.805 63.100 -0.385 0.000 0.837 104 P CB 0.308 31.469 31.700 -0.899 0.000 0.786 105 M N 0.093 119.512 119.600 -0.301 0.000 2.067 105 M HA -0.128 4.351 4.480 -0.001 0.000 0.260 105 M C 2.125 178.467 176.300 0.071 0.000 1.069 105 M CA 1.898 57.114 55.300 -0.139 0.000 1.117 105 M CB -1.314 31.161 32.600 -0.209 0.000 1.334 105 M HN 0.018 nan 8.290 nan 0.000 0.407 106 K N -0.141 120.300 120.400 0.068 0.000 2.155 106 K HA -0.111 4.208 4.320 -0.001 0.000 0.203 106 K C 1.241 177.926 176.600 0.143 0.000 1.052 106 K CA 0.921 57.287 56.287 0.130 0.000 0.948 106 K CB -0.045 32.501 32.500 0.077 0.000 0.728 106 K HN 0.327 nan 8.250 nan 0.000 0.448 107 D N -0.118 120.335 120.400 0.088 0.000 2.349 107 D HA 0.015 4.654 4.640 -0.001 0.000 0.215 107 D C 0.655 177.038 176.300 0.138 0.000 1.016 107 D CA 0.572 54.630 54.000 0.097 0.000 0.870 107 D CB 0.379 41.189 40.800 0.017 0.000 0.917 107 D HN 0.315 nan 8.370 nan 0.000 0.524 108 G N 1.333 110.252 108.800 0.198 0.000 2.333 108 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.296 108 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.296 108 G C 0.301 175.166 174.900 -0.059 0.000 1.059 108 G CA 0.571 45.792 45.100 0.202 0.000 1.050 108 G HN 0.396 nan 8.290 nan 0.000 0.508 109 V N -2.769 117.140 119.914 -0.008 0.000 3.141 109 V HA 1.028 5.147 4.120 -0.001 0.000 0.312 109 V C 1.436 177.569 176.094 0.066 0.000 1.157 109 V CA 0.095 62.379 62.300 -0.027 0.000 1.041 109 V CB 1.318 33.119 31.823 -0.036 0.000 1.071 109 V HN 2.351 nan 8.190 nan 0.000 0.441 110 G N 1.323 110.159 108.800 0.061 0.000 2.564 110 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.273 110 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.273 110 G C -1.261 173.691 174.900 0.087 0.000 1.242 110 G CA 0.257 45.426 45.100 0.115 0.000 0.951 110 G HN 1.027 nan 8.290 nan 0.000 0.564 111 P HA 0.215 nan 4.420 nan 0.000 0.244 111 P C 0.811 178.151 177.300 0.067 0.000 1.211 111 P CA 1.758 64.866 63.100 0.012 0.000 0.760 111 P CB -0.082 31.562 31.700 -0.093 0.000 0.961 112 A N -0.961 121.950 122.820 0.152 0.000 2.465 112 A HA 0.297 4.616 4.320 -0.001 0.000 0.255 112 A C 0.979 178.667 177.584 0.174 0.000 1.274 112 A CA -0.084 52.047 52.037 0.156 0.000 0.920 112 A CB -0.247 18.856 19.000 0.172 0.000 1.033 112 A HN 0.073 nan 8.150 nan 0.000 0.516 113 S N 1.292 117.052 115.700 0.099 0.000 2.576 113 S HA 0.380 4.849 4.470 -0.001 0.000 0.272 113 S C -0.214 174.469 174.600 0.138 0.000 1.352 113 S CA 0.098 58.308 58.200 0.016 0.000 1.021 113 S CB 0.179 63.345 63.200 -0.057 0.000 0.887 113 S HN 0.680 nan 8.310 nan 0.000 0.542 114 W N -0.633 120.680 121.300 0.022 0.000 3.083 114 W HA 0.702 5.361 4.660 -0.001 0.000 0.333 114 W C -2.053 174.471 176.519 0.010 0.000 1.217 114 W CA -1.027 56.329 57.345 0.019 0.000 1.170 114 W CB 0.346 29.821 29.460 0.024 0.000 1.437 114 W HN 0.288 nan 8.180 nan 0.000 0.557 115 V N 2.007 122.124 119.914 0.338 0.000 2.667 115 V HA 0.524 4.643 4.120 -0.001 0.000 0.308 115 V C 0.596 176.920 176.094 0.384 0.000 1.048 115 V CA -0.775 61.636 62.300 0.185 0.000 0.928 115 V CB 1.424 33.304 31.823 0.095 0.000 1.004 115 V HN 0.715 nan 8.190 nan 0.000 0.444 116 A N 4.902 127.880 122.820 0.263 0.000 3.052 116 A HA 0.261 4.581 4.320 -0.001 0.000 0.266 116 A C 0.743 178.428 177.584 0.168 0.000 1.855 116 A CA -0.060 52.160 52.037 0.305 0.000 1.473 116 A CB -0.779 18.348 19.000 0.212 0.000 1.038 116 A HN 0.793 nan 8.150 nan 0.000 0.619 117 R N 0.310 120.902 120.500 0.154 0.000 2.649 117 R HA 0.231 4.570 4.340 -0.001 0.000 0.270 117 R C 0.684 177.022 176.300 0.064 0.000 1.105 117 R CA -0.721 55.431 56.100 0.088 0.000 1.193 117 R CB 0.629 30.974 30.300 0.075 0.000 1.120 117 R HN 0.693 nan 8.270 nan 0.000 0.561 118 R N 1.324 121.850 120.500 0.045 0.000 2.537 118 R HA -0.145 4.194 4.340 -0.001 0.000 0.281 118 R C -0.346 175.967 176.300 0.022 0.000 0.988 118 R CA 0.367 56.487 56.100 0.034 0.000 1.077 118 R CB 0.215 30.533 30.300 0.029 0.000 0.932 118 R HN 0.476 nan 8.270 nan 0.000 0.409 119 D N 5.357 125.766 120.400 0.015 0.000 2.994 119 D HA 0.188 4.827 4.640 -0.001 0.000 0.240 119 D C -0.817 175.482 176.300 -0.001 0.000 1.195 119 D CA 0.117 54.115 54.000 -0.003 0.000 0.957 119 D CB -0.239 40.555 40.800 -0.010 0.000 1.105 119 D HN 0.345 nan 8.370 nan 0.000 0.477 120 L N 0.581 121.807 121.223 0.006 0.000 2.424 120 L HA 0.521 4.860 4.340 -0.001 0.000 0.258 120 L C -2.389 174.489 176.870 0.014 0.000 0.995 120 L CA -2.341 52.505 54.840 0.010 0.000 0.821 120 L CB 2.626 44.694 42.059 0.016 0.000 1.383 120 L HN -0.105 nan 8.230 nan 0.000 0.410 121 P HA 0.102 nan 4.420 nan 0.000 0.274 121 P C -1.115 176.201 177.300 0.026 0.000 1.237 121 P CA -0.399 62.719 63.100 0.030 0.000 0.793 121 P CB 0.595 32.318 31.700 0.038 0.000 0.977 122 E N 1.277 121.499 120.200 0.035 0.000 2.360 122 E HA 0.193 4.542 4.350 -0.001 0.000 0.269 122 E C -0.937 175.671 176.600 0.013 0.000 1.022 122 E CA -0.401 56.014 56.400 0.025 0.000 0.887 122 E CB 0.225 29.944 29.700 0.032 0.000 0.990 122 E HN 0.163 nan 8.360 nan 0.000 0.426 123 L N 4.238 125.457 121.223 -0.007 0.000 2.334 123 L HA 0.236 4.575 4.340 -0.001 0.000 0.275 123 L C 0.216 177.059 176.870 -0.045 0.000 1.036 123 L CA -0.397 54.417 54.840 -0.043 0.000 0.807 123 L CB 1.226 43.218 42.059 -0.113 0.000 1.231 123 L HN 0.678 nan 8.230 nan 0.000 0.438 124 D N 0.534 120.898 120.400 -0.060 0.000 2.425 124 D HA 0.177 4.816 4.640 -0.001 0.000 0.274 124 D C 1.251 177.467 176.300 -0.140 0.000 1.242 124 D CA 0.063 54.013 54.000 -0.084 0.000 1.060 124 D CB -0.005 40.756 40.800 -0.064 0.000 1.112 124 D HN 0.533 nan 8.370 nan 0.000 0.561 125 G N -1.987 106.673 108.800 -0.234 0.000 2.471 125 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.219 125 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.219 125 G C 1.071 175.860 174.900 -0.185 0.000 1.125 125 G CA 0.759 45.729 45.100 -0.216 0.000 0.775 125 G HN 0.661 nan 8.290 nan 0.000 0.548 126 H N -0.907 118.083 119.070 -0.133 0.000 2.551 126 H HA 0.340 4.895 4.556 -0.001 0.000 0.266 126 H C 2.036 177.045 175.328 -0.533 0.000 0.964 126 H CA 0.150 56.008 56.048 -0.316 0.000 1.180 126 H CB 0.585 30.005 29.762 -0.570 0.000 1.408 126 H HN 0.403 nan 8.280 nan 0.000 0.563 127 G N 0.338 108.839 108.800 -0.498 0.000 2.144 127 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 127 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 127 G C -0.306 174.349 174.900 -0.408 0.000 0.988 127 G CA -0.273 44.294 45.100 -0.888 0.000 0.659 127 G HN 0.543 nan 8.290 nan 0.000 0.522 128 H N 0.132 119.142 119.070 -0.100 0.000 2.495 128 H HA 0.500 5.055 4.556 -0.001 0.000 0.350 128 H C 0.350 175.646 175.328 -0.053 0.000 1.202 128 H CA -0.884 55.136 56.048 -0.046 0.000 1.322 128 H CB 0.539 30.318 29.762 0.028 0.000 1.544 128 H HN 0.088 nan 8.280 nan 0.000 0.565 129 N N 1.533 120.292 118.700 0.098 0.000 2.483 129 N HA -0.060 4.679 4.740 -0.001 0.000 0.264 129 N C 1.072 176.604 175.510 0.037 0.000 1.197 129 N CA 0.176 53.250 53.050 0.040 0.000 0.927 129 N CB 0.859 39.357 38.487 0.018 0.000 1.065 129 N HN 0.591 nan 8.380 nan 0.000 0.461 130 K N 2.286 122.704 120.400 0.031 0.000 2.057 130 K HA 0.053 4.372 4.320 -0.001 0.000 0.206 130 K C 0.156 176.765 176.600 0.014 0.000 1.050 130 K CA 0.903 57.204 56.287 0.023 0.000 0.935 130 K CB 0.194 32.710 32.500 0.027 0.000 0.715 130 K HN 0.520 nan 8.250 nan 0.000 0.439 131 I N 1.022 121.624 120.570 0.054 0.000 2.460 131 I HA 0.259 4.428 4.170 -0.001 0.000 0.298 131 I C -0.493 175.628 176.117 0.006 0.000 0.989 131 I CA -0.726 60.629 61.300 0.090 0.000 1.173 131 I CB 1.828 39.990 38.000 0.271 0.000 1.338 131 I HN -0.034 nan 8.210 nan 0.000 0.456 132 K N 6.894 127.210 120.400 -0.141 0.000 2.557 132 K HA 0.410 4.729 4.320 -0.001 0.000 0.261 132 K C -2.863 173.301 176.600 -0.726 0.000 0.932 132 K CA -1.533 54.492 56.287 -0.436 0.000 0.829 132 K CB 2.626 34.929 32.500 -0.328 0.000 1.358 132 K HN 0.162 nan 8.250 nan 0.000 0.430 133 P HA -0.046 nan 4.420 nan 0.000 0.267 133 P C 0.576 177.558 177.300 -0.531 0.000 1.205 133 P CA 0.131 62.484 63.100 -1.244 0.000 0.765 133 P CB 0.708 31.684 31.700 -1.206 0.000 0.828 134 M N 3.826 123.240 119.600 -0.309 0.000 2.143 134 M HA -0.243 4.236 4.480 -0.001 0.000 0.258 134 M C 2.132 178.376 176.300 -0.094 0.000 1.071 134 M CA 2.012 57.225 55.300 -0.145 0.000 1.088 134 M CB -0.374 32.215 32.600 -0.018 0.000 1.360 134 M HN 0.305 nan 8.290 nan 0.000 0.404 135 K N 0.064 120.398 120.400 -0.111 0.000 2.127 135 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 135 K C 1.216 177.766 176.600 -0.084 0.000 1.047 135 K CA 1.783 58.027 56.287 -0.072 0.000 0.927 135 K CB -0.198 32.257 32.500 -0.075 0.000 0.716 135 K HN 0.473 nan 8.250 nan 0.000 0.450 136 A N -0.123 122.607 122.820 -0.151 0.000 2.430 136 A HA 0.415 4.734 4.320 -0.001 0.000 0.243 136 A C 0.444 177.956 177.584 -0.120 0.000 1.254 136 A CA 0.168 52.123 52.037 -0.137 0.000 0.914 136 A CB 0.334 19.223 19.000 -0.185 0.000 0.998 136 A HN 0.319 nan 8.150 nan 0.000 0.515 137 A N 0.993 123.749 122.820 -0.108 0.000 2.478 137 A HA 0.635 4.954 4.320 -0.001 0.000 0.327 137 A C 0.713 178.393 177.584 0.160 0.000 1.431 137 A CA 0.126 52.127 52.037 -0.061 0.000 1.014 137 A CB -0.674 18.149 19.000 -0.294 0.000 1.143 137 A HN 1.219 nan 8.150 nan 0.000 0.532 138 A N 2.062 124.957 122.820 0.126 0.000 2.573 138 A HA 0.414 4.733 4.320 -0.001 0.000 0.250 138 A C 1.717 179.415 177.584 0.190 0.000 1.049 138 A CA 1.013 53.124 52.037 0.123 0.000 0.767 138 A CB -0.735 18.302 19.000 0.062 0.000 0.965 138 A HN 2.617 nan 8.150 nan 0.000 0.514 139 G N 1.683 110.555 108.800 0.121 0.000 2.205 139 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.261 139 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.261 139 G C 0.100 175.056 174.900 0.093 0.000 0.980 139 G CA 0.451 45.587 45.100 0.060 0.000 0.632 139 G HN 0.713 nan 8.290 nan 0.000 0.533 140 F N 3.004 123.014 119.950 0.100 0.000 2.429 140 F HA 0.626 5.152 4.527 -0.001 0.000 0.348 140 F C 1.248 177.152 175.800 0.174 0.000 1.109 140 F CA 0.621 58.682 58.000 0.102 0.000 1.232 140 F CB 0.750 39.757 39.000 0.011 0.000 1.157 140 F HN 0.464 nan 8.300 nan 0.000 0.564 141 H N -0.641 118.505 119.070 0.128 0.000 2.981 141 H HA 0.418 4.973 4.556 -0.001 0.000 0.327 141 H C -1.677 173.699 175.328 0.080 0.000 1.342 141 H CA -1.174 54.923 56.048 0.082 0.000 1.123 141 H CB 0.360 30.138 29.762 0.026 0.000 1.851 141 H HN 0.278 nan 8.280 nan 0.000 0.531 142 V N 2.444 122.408 119.914 0.082 0.000 2.470 142 V HA 0.050 4.170 4.120 -0.001 0.000 0.276 142 V C 1.360 177.456 176.094 0.003 0.000 1.040 142 V CA 0.855 63.166 62.300 0.018 0.000 1.008 142 V CB 0.986 32.847 31.823 0.064 0.000 0.990 142 V HN 0.909 nan 8.190 nan 0.000 0.477 143 S N 3.249 118.897 115.700 -0.088 0.000 2.497 143 S HA 0.585 5.054 4.470 -0.001 0.000 0.218 143 S C 0.493 175.101 174.600 0.014 0.000 1.023 143 S CA 0.318 58.494 58.200 -0.040 0.000 0.913 143 S CB 0.526 63.646 63.200 -0.133 0.000 0.800 143 S HN 1.179 nan 8.310 nan 0.000 0.505 144 A N -0.252 122.573 122.820 0.008 0.000 2.608 144 A HA 0.750 5.069 4.320 -0.001 0.000 0.292 144 A C 0.213 177.808 177.584 0.018 0.000 1.066 144 A CA -0.228 51.819 52.037 0.016 0.000 0.676 144 A CB 0.521 19.527 19.000 0.009 0.000 1.277 144 A HN 1.728 nan 8.150 nan 0.000 0.413 145 G N 0.134 108.947 108.800 0.021 0.000 2.756 145 G HA2 0.315 4.274 3.960 -0.001 0.000 0.678 145 G HA3 0.315 4.274 3.960 -0.001 0.000 0.678 145 G C -0.365 174.552 174.900 0.028 0.000 1.349 145 G CA 0.009 45.122 45.100 0.022 0.000 0.847 145 G HN 1.812 nan 8.290 nan 0.000 0.548 146 K N 0.487 120.904 120.400 0.028 0.000 2.379 146 K HA 0.313 4.632 4.320 -0.001 0.000 0.284 146 K C 0.580 177.203 176.600 0.038 0.000 1.044 146 K CA -0.259 56.047 56.287 0.032 0.000 0.974 146 K CB 0.443 32.962 32.500 0.031 0.000 0.962 146 K HN 0.641 nan 8.250 nan 0.000 0.474 147 N N 6.198 124.923 118.700 0.042 0.000 2.431 147 N HA 0.070 4.809 4.740 -0.001 0.000 0.265 147 N C -1.839 173.702 175.510 0.050 0.000 1.184 147 N CA -1.813 51.266 53.050 0.049 0.000 0.943 147 N CB 1.000 39.518 38.487 0.052 0.000 1.080 147 N HN 0.489 nan 8.380 nan 0.000 0.477 148 P HA 0.016 nan 4.420 nan 0.000 0.231 148 P C 0.497 177.834 177.300 0.061 0.000 1.168 148 P CA 0.386 63.521 63.100 0.059 0.000 0.779 148 P CB 0.432 32.172 31.700 0.067 0.000 0.844 149 I N 0.613 121.221 120.570 0.065 0.000 2.741 149 I HA 0.060 4.229 4.170 -0.001 0.000 0.288 149 I C 1.670 177.817 176.117 0.051 0.000 1.192 149 I CA 1.447 62.786 61.300 0.064 0.000 1.426 149 I CB -0.399 37.641 38.000 0.066 0.000 1.367 149 I HN 0.191 nan 8.210 nan 0.000 0.563 150 G N 5.220 114.048 108.800 0.047 0.000 2.232 150 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.226 150 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.226 150 G C 0.171 175.090 174.900 0.031 0.000 0.996 150 G CA -0.585 44.537 45.100 0.036 0.000 0.626 150 G HN 0.448 nan 8.290 nan 0.000 0.509 151 L N 3.006 124.251 121.223 0.037 0.000 2.395 151 L HA 0.406 4.745 4.340 -0.001 0.000 0.269 151 L C -1.380 175.505 176.870 0.026 0.000 1.133 151 L CA -1.908 52.952 54.840 0.033 0.000 0.812 151 L CB 0.839 42.923 42.059 0.041 0.000 1.125 151 L HN 0.031 nan 8.230 nan 0.000 0.452 152 P HA 0.120 nan 4.420 nan 0.000 0.274 152 P C -1.000 176.300 177.300 -0.001 0.000 1.231 152 P CA -0.289 62.810 63.100 -0.002 0.000 0.790 152 P CB 1.417 33.114 31.700 -0.006 0.000 0.951 153 V N 3.237 123.127 119.914 -0.040 0.000 2.357 153 V HA 0.390 4.509 4.120 -0.001 0.000 0.284 153 V C 0.699 176.718 176.094 -0.125 0.000 1.018 153 V CA -0.599 61.672 62.300 -0.048 0.000 0.841 153 V CB 1.077 32.875 31.823 -0.042 0.000 0.991 153 V HN 0.527 nan 8.190 nan 0.000 0.437 154 R N 2.741 123.214 120.500 -0.045 0.000 2.407 154 R HA 0.680 5.020 4.340 -0.001 0.000 0.303 154 R C 0.357 176.592 176.300 -0.107 0.000 0.981 154 R CA -0.230 55.846 56.100 -0.041 0.000 0.905 154 R CB 1.664 32.035 30.300 0.119 0.000 1.099 154 R HN 0.880 nan 8.270 nan 0.000 0.459 155 G N 0.695 109.443 108.800 -0.085 0.000 2.522 155 G HA2 0.152 4.111 3.960 -0.001 0.000 0.304 155 G HA3 0.152 4.111 3.960 -0.001 0.000 0.304 155 G C 0.950 175.841 174.900 -0.014 0.000 1.210 155 G CA -0.504 44.598 45.100 0.002 0.000 0.960 155 G HN 0.963 nan 8.290 nan 0.000 0.497 156 C N -0.719 118.593 119.300 0.020 0.000 2.449 156 C HA 0.033 4.492 4.460 -0.001 0.000 0.283 156 C C 1.638 176.698 174.990 0.117 0.000 1.453 156 C CA 0.688 59.767 59.018 0.102 0.000 1.779 156 C CB -0.920 26.871 27.740 0.085 0.000 1.779 156 C HN 0.659 nan 8.230 nan 0.000 0.546 157 D N 0.771 121.223 120.400 0.087 0.000 2.349 157 D HA 0.010 4.649 4.640 -0.001 0.000 0.224 157 D C 1.182 177.523 176.300 0.068 0.000 1.029 157 D CA 0.056 54.097 54.000 0.069 0.000 0.879 157 D CB -0.655 40.179 40.800 0.056 0.000 0.906 157 D HN 0.665 nan 8.370 nan 0.000 0.528 158 L N -1.034 120.249 121.223 0.099 0.000 4.291 158 L HA -0.183 4.156 4.340 -0.001 0.000 0.413 158 L C -0.410 176.490 176.870 0.049 0.000 1.162 158 L CA 0.725 55.624 54.840 0.099 0.000 0.961 158 L CB -1.435 40.669 42.059 0.075 0.000 2.095 158 L HN 0.123 nan 8.230 nan 0.000 0.838 159 E N 0.243 120.456 120.200 0.022 0.000 2.212 159 E HA 0.539 4.888 4.350 -0.001 0.000 0.270 159 E C -0.065 176.498 176.600 -0.061 0.000 0.956 159 E CA -1.030 55.362 56.400 -0.014 0.000 0.825 159 E CB 1.990 31.680 29.700 -0.017 0.000 1.167 159 E HN -0.038 nan 8.360 nan 0.000 0.400 160 I N 1.641 122.167 120.570 -0.073 0.000 2.533 160 I HA 0.007 4.176 4.170 -0.001 0.000 0.284 160 I C 1.142 177.130 176.117 -0.214 0.000 1.109 160 I CA 0.579 61.806 61.300 -0.122 0.000 1.412 160 I CB 0.919 38.870 38.000 -0.082 0.000 1.396 160 I HN 0.627 nan 8.210 nan 0.000 0.543 161 A N 4.178 126.762 122.820 -0.393 0.000 2.343 161 A HA 0.715 5.034 4.320 -0.001 0.000 0.223 161 A C 0.933 178.238 177.584 -0.464 0.000 1.214 161 A CA 0.732 52.386 52.037 -0.639 0.000 0.900 161 A CB -0.175 17.817 19.000 -1.681 0.000 0.942 161 A HN 0.897 nan 8.150 nan 0.000 0.507 162 G N -0.280 108.345 108.800 -0.291 0.000 2.398 162 G HA2 0.400 4.359 3.960 -0.001 0.000 0.251 162 G HA3 0.400 4.359 3.960 -0.001 0.000 0.251 162 G C -1.421 173.428 174.900 -0.085 0.000 1.277 162 G CA -0.188 44.823 45.100 -0.149 0.000 0.927 162 G HN 0.779 nan 8.290 nan 0.000 0.477 163 K N -1.181 119.201 120.400 -0.031 0.000 2.532 163 K HA 0.734 5.053 4.320 -0.001 0.000 0.265 163 K C -1.150 175.470 176.600 0.032 0.000 0.948 163 K CA -0.972 55.316 56.287 0.000 0.000 0.842 163 K CB 2.453 34.954 32.500 0.002 0.000 1.392 163 K HN 0.513 nan 8.250 nan 0.000 0.436 164 V N 2.739 122.681 119.914 0.046 0.000 2.455 164 V HA 0.047 4.166 4.120 -0.001 0.000 0.273 164 V C 0.986 177.121 176.094 0.069 0.000 1.045 164 V CA -0.283 62.059 62.300 0.069 0.000 0.976 164 V CB 0.859 32.727 31.823 0.076 0.000 0.993 164 V HN 0.744 nan 8.190 nan 0.000 0.475 165 V N 0.015 119.979 119.914 0.083 0.000 3.643 165 V HA 0.514 4.633 4.120 -0.001 0.000 0.280 165 V C 0.185 176.340 176.094 0.101 0.000 1.351 165 V CA 0.409 62.757 62.300 0.080 0.000 1.073 165 V CB 0.366 32.232 31.823 0.073 0.000 0.863 165 V HN 0.805 nan 8.190 nan 0.000 0.436 166 D N -1.114 119.368 120.400 0.137 0.000 2.807 166 D HA 0.445 5.084 4.640 -0.001 0.000 0.279 166 D C -1.684 174.751 176.300 0.225 0.000 1.247 166 D CA -0.398 53.696 54.000 0.157 0.000 0.749 166 D CB 1.671 42.566 40.800 0.158 0.000 1.264 166 D HN 0.129 nan 8.370 nan 0.000 0.421 167 I N 1.265 121.955 120.570 0.201 0.000 2.433 167 I HA 0.392 4.561 4.170 -0.001 0.000 0.292 167 I C -0.693 175.588 176.117 0.273 0.000 1.001 167 I CA -0.753 60.690 61.300 0.239 0.000 1.119 167 I CB 1.492 39.577 38.000 0.141 0.000 1.289 167 I HN 0.220 nan 8.210 nan 0.000 0.438 168 W N 6.835 128.180 121.300 0.076 0.000 2.331 168 W HA 0.488 5.147 4.660 -0.001 0.000 0.306 168 W C -0.097 176.445 176.519 0.039 0.000 1.162 168 W CA -0.655 56.733 57.345 0.070 0.000 1.232 168 W CB 1.234 30.789 29.460 0.158 0.000 1.235 168 W HN 0.153 nan 8.180 nan 0.000 0.479 169 V N 0.882 120.819 119.914 0.037 0.000 2.630 169 V HA 0.457 4.576 4.120 -0.001 0.000 0.305 169 V C -0.237 175.801 176.094 -0.093 0.000 1.046 169 V CA -0.988 61.276 62.300 -0.060 0.000 0.934 169 V CB 2.018 33.697 31.823 -0.241 0.000 1.003 169 V HN 0.471 nan 8.190 nan 0.000 0.451 170 D N 2.681 123.047 120.400 -0.056 0.000 2.393 170 D HA 0.317 4.956 4.640 -0.001 0.000 0.232 170 D C 1.056 177.299 176.300 -0.095 0.000 1.192 170 D CA -0.062 53.915 54.000 -0.038 0.000 0.882 170 D CB 1.177 41.975 40.800 -0.003 0.000 1.038 170 D HN 0.623 nan 8.370 nan 0.000 0.499 171 I N 4.788 125.261 120.570 -0.163 0.000 2.142 171 I HA -0.173 3.996 4.170 -0.001 0.000 0.240 171 I C -0.669 175.500 176.117 0.087 0.000 1.078 171 I CA 0.746 61.946 61.300 -0.167 0.000 1.343 171 I CB -1.099 36.792 38.000 -0.182 0.000 1.046 171 I HN 0.360 nan 8.210 nan 0.000 0.405 172 P HA -0.174 nan 4.420 nan 0.000 0.215 172 P C 1.197 178.543 177.300 0.077 0.000 1.153 172 P CA 1.440 64.584 63.100 0.073 0.000 0.853 172 P CB -0.003 31.710 31.700 0.022 0.000 0.788 173 E N -0.843 119.392 120.200 0.057 0.000 2.465 173 E HA 0.013 4.362 4.350 -0.001 0.000 0.191 173 E C -0.199 176.450 176.600 0.081 0.000 1.053 173 E CA -0.035 56.397 56.400 0.053 0.000 0.869 173 E CB -0.137 29.578 29.700 0.025 0.000 0.977 173 E HN 0.259 nan 8.360 nan 0.000 0.483 174 Q N 0.266 120.154 119.800 0.146 0.000 2.437 174 Q HA -0.215 4.124 4.340 -0.001 0.000 0.354 174 Q C -0.205 175.874 176.000 0.133 0.000 1.402 174 Q CA 0.891 56.841 55.803 0.245 0.000 1.020 174 Q CB -1.736 27.140 28.738 0.231 0.000 1.220 174 Q HN 0.388 nan 8.270 nan 0.000 0.368 175 M N -2.762 116.883 119.600 0.074 0.000 2.531 175 M HA 0.783 5.262 4.480 -0.001 0.000 0.286 175 M C -1.103 175.210 176.300 0.023 0.000 1.232 175 M CA -0.791 54.533 55.300 0.039 0.000 0.877 175 M CB 1.940 34.548 32.600 0.014 0.000 1.726 175 M HN 0.054 nan 8.290 nan 0.000 0.463 176 A N 2.110 124.944 122.820 0.023 0.000 2.404 176 A HA 0.492 4.811 4.320 -0.001 0.000 0.273 176 A C 0.350 177.924 177.584 -0.017 0.000 1.144 176 A CA -0.466 51.590 52.037 0.031 0.000 0.806 176 A CB 0.094 19.117 19.000 0.040 0.000 1.080 176 A HN 1.021 nan 8.150 nan 0.000 0.509 177 R N 0.946 121.437 120.500 -0.015 0.000 2.287 177 R HA 0.291 4.630 4.340 -0.001 0.000 0.197 177 R C -1.001 175.007 176.300 -0.485 0.000 0.900 177 R CA 0.620 56.580 56.100 -0.233 0.000 1.052 177 R CB 0.481 30.657 30.300 -0.207 0.000 1.117 177 R HN 0.682 nan 8.270 nan 0.000 0.568 178 F N -0.040 119.955 119.950 0.074 0.000 2.631 178 F HA 0.429 4.955 4.527 -0.002 0.000 0.308 178 F C -0.689 175.146 175.800 0.058 0.000 1.097 178 F CA -0.844 57.160 58.000 0.006 0.000 0.952 178 F CB 1.579 40.499 39.000 -0.132 0.000 1.307 178 F HN -0.301 nan 8.300 nan 0.000 0.450 179 L N 1.706 123.062 121.223 0.223 0.000 2.307 179 L HA 0.451 4.790 4.340 -0.001 0.000 0.284 179 L C -0.320 176.619 176.870 0.116 0.000 1.023 179 L CA -0.647 54.298 54.840 0.176 0.000 0.810 179 L CB 1.897 44.035 42.059 0.131 0.000 1.231 179 L HN 0.638 nan 8.230 nan 0.000 0.423 180 E N 2.507 122.800 120.200 0.154 0.000 2.167 180 E HA 0.363 4.712 4.350 -0.001 0.000 0.284 180 E C -1.394 175.259 176.600 0.088 0.000 1.016 180 E CA -0.525 55.924 56.400 0.081 0.000 0.817 180 E CB 1.371 31.217 29.700 0.243 0.000 1.080 180 E HN 0.276 nan 8.360 nan 0.000 0.397 181 V N 5.055 125.005 119.914 0.060 0.000 2.409 181 V HA 0.186 4.305 4.120 -0.001 0.000 0.291 181 V C -0.082 176.048 176.094 0.059 0.000 1.020 181 V CA -0.725 61.624 62.300 0.083 0.000 0.848 181 V CB 1.471 33.386 31.823 0.154 0.000 0.990 181 V HN 0.718 nan 8.190 nan 0.000 0.430 182 E N 4.838 125.063 120.200 0.042 0.000 2.229 182 E HA 0.465 4.814 4.350 -0.001 0.000 0.283 182 E C -0.731 175.874 176.600 0.008 0.000 1.030 182 E CA -0.429 55.986 56.400 0.025 0.000 0.836 182 E CB 0.879 30.592 29.700 0.022 0.000 1.068 182 E HN 0.579 nan 8.360 nan 0.000 0.401 183 L N 3.751 124.979 121.223 0.009 0.000 2.567 183 L HA 0.231 4.570 4.340 -0.001 0.000 0.238 183 L C 1.487 178.347 176.870 -0.017 0.000 1.168 183 L CA -0.866 53.970 54.840 -0.008 0.000 0.817 183 L CB 0.126 42.195 42.059 0.016 0.000 1.409 183 L HN 0.490 nan 8.230 nan 0.000 0.502 184 K N 0.902 121.287 120.400 -0.025 0.000 2.103 184 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 184 K C 1.285 177.878 176.600 -0.011 0.000 1.048 184 K CA 1.442 57.717 56.287 -0.021 0.000 0.930 184 K CB -0.373 32.113 32.500 -0.023 0.000 0.716 184 K HN 0.714 nan 8.250 nan 0.000 0.444 185 D N -1.636 118.760 120.400 -0.008 0.000 2.352 185 D HA 0.045 4.684 4.640 -0.001 0.000 0.232 185 D C 1.047 177.344 176.300 -0.005 0.000 1.055 185 D CA 0.825 54.821 54.000 -0.006 0.000 0.891 185 D CB -0.144 40.652 40.800 -0.006 0.000 0.897 185 D HN 0.265 nan 8.370 nan 0.000 0.529 186 G N -0.010 108.788 108.800 -0.004 0.000 2.225 186 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.254 186 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.254 186 G C 0.500 175.400 174.900 0.001 0.000 0.988 186 G CA 0.561 45.660 45.100 -0.001 0.000 0.625 186 G HN 0.864 nan 8.290 nan 0.000 0.527 187 S N -0.043 115.655 115.700 -0.004 0.000 2.645 187 S HA 0.780 5.249 4.470 -0.001 0.000 0.266 187 S C 0.228 174.826 174.600 -0.004 0.000 1.258 187 S CA 0.789 58.984 58.200 -0.008 0.000 0.990 187 S CB 1.899 65.087 63.200 -0.019 0.000 0.967 187 S HN 1.700 nan 8.310 nan 0.000 0.556 188 T N -1.151 113.395 114.554 -0.013 0.000 2.916 188 T HA 0.802 5.152 4.350 -0.001 0.000 0.292 188 T C -0.888 173.775 174.700 -0.061 0.000 1.064 188 T CA -1.107 60.985 62.100 -0.013 0.000 1.011 188 T CB 1.361 70.234 68.868 0.008 0.000 1.152 188 T HN 0.640 nan 8.240 nan 0.000 0.510 189 R N 0.514 120.976 120.500 -0.064 0.000 2.837 189 R HA 0.577 4.916 4.340 -0.001 0.000 0.271 189 R C -1.073 175.112 176.300 -0.192 0.000 0.993 189 R CA -0.993 55.023 56.100 -0.141 0.000 0.931 189 R CB 1.741 31.986 30.300 -0.091 0.000 1.206 189 R HN 0.704 nan 8.270 nan 0.000 0.474 190 L N 2.449 123.477 121.223 -0.325 0.000 2.282 190 L HA 0.455 4.794 4.340 -0.001 0.000 0.288 190 L C -0.464 176.320 176.870 -0.144 0.000 1.033 190 L CA -0.876 53.730 54.840 -0.390 0.000 0.807 190 L CB 1.093 42.621 42.059 -0.884 0.000 1.209 190 L HN 0.122 nan 8.230 nan 0.000 0.423 191 L N 5.024 126.271 121.223 0.040 0.000 2.305 191 L HA 0.456 4.795 4.340 -0.001 0.000 0.284 191 L C -2.213 174.792 176.870 0.225 0.000 1.013 191 L CA -1.785 53.114 54.840 0.099 0.000 0.819 191 L CB 1.719 43.819 42.059 0.069 0.000 1.227 191 L HN 0.225 nan 8.230 nan 0.000 0.417 192 P HA 0.030 nan 4.420 nan 0.000 0.261 192 P C 0.996 178.242 177.300 -0.090 0.000 1.183 192 P CA -0.063 63.003 63.100 -0.056 0.000 0.761 192 P CB 0.560 32.234 31.700 -0.042 0.000 0.785 193 M N 2.685 122.177 119.600 -0.180 0.000 2.149 193 M HA -0.172 4.307 4.480 -0.001 0.000 0.261 193 M C 1.682 177.945 176.300 -0.061 0.000 1.064 193 M CA 1.955 57.204 55.300 -0.084 0.000 1.102 193 M CB -1.110 31.433 32.600 -0.095 0.000 1.369 193 M HN 0.437 nan 8.290 nan 0.000 0.408 194 Q N -1.392 118.354 119.800 -0.090 0.000 2.466 194 Q HA -0.037 4.302 4.340 -0.001 0.000 0.210 194 Q C 0.792 176.774 176.000 -0.030 0.000 0.961 194 Q CA 0.651 56.422 55.803 -0.054 0.000 0.953 194 Q CB -0.316 28.384 28.738 -0.063 0.000 1.011 194 Q HN 0.400 nan 8.270 nan 0.000 0.516 195 M N 0.906 120.492 119.600 -0.024 0.000 2.496 195 M HA 0.234 4.713 4.480 -0.001 0.000 0.330 195 M C 0.002 176.309 176.300 0.011 0.000 1.133 195 M CA -0.341 54.955 55.300 -0.008 0.000 0.964 195 M CB 0.977 33.569 32.600 -0.014 0.000 1.401 195 M HN 0.093 nan 8.290 nan 0.000 0.520 196 V N -1.150 118.778 119.914 0.023 0.000 3.074 196 V HA 0.857 4.977 4.120 -0.001 0.000 0.314 196 V C -0.951 175.179 176.094 0.060 0.000 1.117 196 V CA -0.993 61.337 62.300 0.049 0.000 1.014 196 V CB 2.859 34.718 31.823 0.060 0.000 1.057 196 V HN 0.185 nan 8.190 nan 0.000 0.438 197 K N 2.233 122.688 120.400 0.091 0.000 2.559 197 K HA 0.626 4.945 4.320 -0.001 0.000 0.249 197 K C -1.272 175.383 176.600 0.091 0.000 0.958 197 K CA -0.473 55.870 56.287 0.092 0.000 0.901 197 K CB 1.239 33.813 32.500 0.122 0.000 1.124 197 K HN 0.769 nan 8.250 nan 0.000 0.437 198 V N 5.629 125.583 119.914 0.066 0.000 2.470 198 V HA 0.198 4.317 4.120 -0.001 0.000 0.276 198 V C 0.247 176.372 176.094 0.051 0.000 1.040 198 V CA -0.111 62.226 62.300 0.060 0.000 1.008 198 V CB 0.588 32.441 31.823 0.050 0.000 0.990 198 V HN 0.742 nan 8.190 nan 0.000 0.477 199 Q N 2.547 122.379 119.800 0.053 0.000 2.385 199 Q HA 0.370 4.709 4.340 -0.001 0.000 0.262 199 Q C 1.326 177.346 176.000 0.033 0.000 1.050 199 Q CA -0.172 55.654 55.803 0.038 0.000 0.903 199 Q CB 1.447 30.207 28.738 0.037 0.000 1.325 199 Q HN 0.760 nan 8.270 nan 0.000 0.485 200 S N 0.322 116.036 115.700 0.024 0.000 2.382 200 S HA -0.147 4.322 4.470 -0.001 0.000 0.228 200 S C 0.996 175.610 174.600 0.023 0.000 1.027 200 S CA 1.703 59.916 58.200 0.022 0.000 0.991 200 S CB -0.254 62.956 63.200 0.016 0.000 0.823 200 S HN 0.770 nan 8.310 nan 0.000 0.469 201 N N 1.466 120.180 118.700 0.023 0.000 2.197 201 N HA 0.188 4.927 4.740 -0.001 0.000 0.228 201 N C 0.012 175.540 175.510 0.030 0.000 1.212 201 N CA -0.433 52.631 53.050 0.023 0.000 0.883 201 N CB 0.203 38.700 38.487 0.017 0.000 1.107 201 N HN 0.817 nan 8.380 nan 0.000 0.519 202 R N -2.256 118.268 120.500 0.040 0.000 2.780 202 R HA 0.478 4.817 4.340 -0.001 0.000 0.280 202 R C -2.243 174.100 176.300 0.071 0.000 1.016 202 R CA -0.881 55.251 56.100 0.052 0.000 0.854 202 R CB 0.425 30.761 30.300 0.059 0.000 1.293 202 R HN -0.201 nan 8.270 nan 0.000 0.483 203 V N 1.554 121.517 119.914 0.081 0.000 2.378 203 V HA 0.343 4.462 4.120 -0.001 0.000 0.288 203 V C -0.994 175.178 176.094 0.129 0.000 1.016 203 V CA -0.627 61.732 62.300 0.098 0.000 0.840 203 V CB 1.052 32.926 31.823 0.085 0.000 0.994 203 V HN 0.723 nan 8.190 nan 0.000 0.431 204 H N 3.940 123.045 119.070 0.058 0.000 2.467 204 H HA 0.663 5.218 4.556 -0.002 0.000 0.326 204 H C -0.845 174.538 175.328 0.092 0.000 1.094 204 H CA -0.370 55.718 56.048 0.067 0.000 1.253 204 H CB 1.752 31.541 29.762 0.046 0.000 1.439 204 H HN 0.379 nan 8.280 nan 0.000 0.479 205 V N 6.959 126.623 119.914 -0.418 0.000 2.284 205 V HA 0.059 4.179 4.120 -0.001 0.000 0.274 205 V C 1.243 177.164 176.094 -0.290 0.000 1.023 205 V CA -0.683 61.511 62.300 -0.176 0.000 0.808 205 V CB 0.847 32.726 31.823 0.094 0.000 1.035 205 V HN 0.923 nan 8.190 nan 0.000 0.445 206 N N 4.163 122.779 118.700 -0.140 0.000 2.166 206 N HA -0.164 4.575 4.740 -0.001 0.000 0.186 206 N C 1.789 177.299 175.510 -0.001 0.000 1.019 206 N CA 1.650 54.702 53.050 0.004 0.000 0.856 206 N CB 0.382 38.941 38.487 0.120 0.000 0.993 206 N HN 0.721 nan 8.380 nan 0.000 0.426 207 A N 0.301 123.109 122.820 -0.020 0.000 2.070 207 A HA 0.051 4.370 4.320 -0.001 0.000 0.220 207 A C 0.558 178.119 177.584 -0.038 0.000 1.159 207 A CA 0.734 52.751 52.037 -0.034 0.000 0.656 207 A CB 0.045 19.016 19.000 -0.048 0.000 0.800 207 A HN 0.252 nan 8.150 nan 0.000 0.453 208 L N -0.584 120.628 121.223 -0.018 0.000 2.388 208 L HA 0.429 4.768 4.340 -0.001 0.000 0.264 208 L C 0.226 177.196 176.870 0.167 0.000 0.998 208 L CA -0.412 54.445 54.840 0.029 0.000 0.817 208 L CB 1.966 43.950 42.059 -0.125 0.000 1.338 208 L HN 0.182 nan 8.230 nan 0.000 0.414 209 S N -0.505 115.296 115.700 0.169 0.000 2.616 209 S HA 0.332 4.801 4.470 -0.001 0.000 0.277 209 S C 1.257 176.019 174.600 0.269 0.000 1.234 209 S CA 0.023 58.325 58.200 0.168 0.000 1.028 209 S CB 1.226 64.490 63.200 0.107 0.000 0.988 209 S HN 0.715 nan 8.310 nan 0.000 0.522 210 S N 1.120 116.906 115.700 0.144 0.000 2.389 210 S HA -0.303 4.166 4.470 -0.001 0.000 0.231 210 S C 1.417 176.103 174.600 0.144 0.000 1.052 210 S CA 1.720 59.941 58.200 0.034 0.000 1.053 210 S CB -1.167 61.990 63.200 -0.070 0.000 0.886 210 S HN 0.920 nan 8.310 nan 0.000 0.456 211 D N 1.472 121.949 120.400 0.130 0.000 2.351 211 D HA -0.087 4.552 4.640 -0.001 0.000 0.216 211 D C 1.748 178.154 176.300 0.177 0.000 0.968 211 D CA 0.719 54.793 54.000 0.123 0.000 0.899 211 D CB -0.322 40.529 40.800 0.084 0.000 0.907 211 D HN 0.508 nan 8.370 nan 0.000 0.514 212 L N -1.009 120.367 121.223 0.255 0.000 2.567 212 L HA 0.123 4.462 4.340 -0.001 0.000 0.225 212 L C 1.733 178.777 176.870 0.290 0.000 1.119 212 L CA -0.251 54.743 54.840 0.258 0.000 0.871 212 L CB -0.175 41.999 42.059 0.192 0.000 1.036 212 L HN -0.177 nan 8.230 nan 0.000 0.459 213 F N 0.858 120.855 119.950 0.078 0.000 2.134 213 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 213 F C 2.631 178.410 175.800 -0.034 0.000 1.097 213 F CA 1.273 59.291 58.000 0.030 0.000 1.264 213 F CB -0.687 38.316 39.000 0.005 0.000 1.001 213 F HN 0.050 nan 8.300 nan 0.000 0.479 214 A N 0.063 122.983 122.820 0.166 0.000 1.978 214 A HA -0.117 4.202 4.320 -0.001 0.000 0.220 214 A C 2.497 180.054 177.584 -0.046 0.000 1.170 214 A CA 1.757 53.822 52.037 0.047 0.000 0.636 214 A CB -1.583 17.445 19.000 0.046 0.000 0.810 214 A HN 0.402 nan 8.150 nan 0.000 0.448 215 G N -0.673 108.107 108.800 -0.034 0.000 2.679 215 G HA2 0.179 4.138 3.960 -0.001 0.000 0.212 215 G HA3 0.179 4.138 3.960 -0.001 0.000 0.212 215 G C 0.615 175.118 174.900 -0.660 0.000 1.137 215 G CA -0.060 44.956 45.100 -0.141 0.000 0.787 215 G HN 0.491 nan 8.290 nan 0.000 0.534 216 I N 1.877 122.001 120.570 -0.743 0.000 2.683 216 I HA 0.084 4.253 4.170 -0.001 0.000 0.286 216 I C -1.875 173.862 176.117 -0.633 0.000 1.175 216 I CA -1.620 59.067 61.300 -1.022 0.000 1.429 216 I CB 0.903 38.578 38.000 -0.541 0.000 1.371 216 I HN -0.074 nan 8.210 nan 0.000 0.569 217 P HA -0.013 nan 4.420 nan 0.000 0.266 217 P C -0.310 176.792 177.300 -0.331 0.000 1.193 217 P CA 0.035 62.900 63.100 -0.392 0.000 0.770 217 P CB 0.401 31.877 31.700 -0.374 0.000 0.836 218 T N 0.021 114.416 114.554 -0.266 0.000 2.936 218 T HA 0.716 5.065 4.350 -0.001 0.000 0.282 218 T C 0.268 174.831 174.700 -0.228 0.000 1.003 218 T CA -0.935 61.025 62.100 -0.233 0.000 1.005 218 T CB 0.643 69.408 68.868 -0.171 0.000 1.097 218 T HN 0.334 nan 8.240 nan 0.000 0.532 219 I N -1.007 119.435 120.570 -0.214 0.000 2.460 219 I HA 0.516 4.685 4.170 -0.001 0.000 0.298 219 I C 1.001 177.050 176.117 -0.114 0.000 0.989 219 I CA -1.267 59.921 61.300 -0.187 0.000 1.173 219 I CB 1.791 39.651 38.000 -0.233 0.000 1.338 219 I HN 0.591 nan 8.210 nan 0.000 0.456 220 K N 2.377 122.723 120.400 -0.090 0.000 1.991 220 K HA -0.098 4.221 4.320 -0.001 0.000 0.212 220 K C 1.074 177.656 176.600 -0.029 0.000 1.049 220 K CA 1.642 57.895 56.287 -0.057 0.000 0.932 220 K CB -0.163 32.308 32.500 -0.047 0.000 0.717 220 K HN 0.745 nan 8.250 nan 0.000 0.441 221 S N -0.038 115.657 115.700 -0.009 0.000 2.578 221 S HA 0.212 4.681 4.470 -0.001 0.000 0.283 221 S C -2.260 172.380 174.600 0.068 0.000 1.195 221 S CA -1.773 56.440 58.200 0.022 0.000 1.050 221 S CB 1.309 64.526 63.200 0.029 0.000 1.012 221 S HN -0.122 nan 8.310 nan 0.000 0.511 222 P HA 0.125 nan 4.420 nan 0.000 0.245 222 P C 0.827 178.260 177.300 0.221 0.000 1.206 222 P CA 0.493 63.680 63.100 0.146 0.000 0.781 222 P CB 0.077 31.825 31.700 0.080 0.000 0.994 223 T N -3.982 110.645 114.554 0.121 0.000 3.044 223 T HA 0.200 4.549 4.350 -0.001 0.000 0.260 223 T C 0.323 175.011 174.700 -0.020 0.000 1.019 223 T CA -0.269 61.809 62.100 -0.037 0.000 0.921 223 T CB -0.261 68.561 68.868 -0.076 0.000 1.053 223 T HN 0.237 nan 8.240 nan 0.000 0.533 224 E N -0.440 119.901 120.200 0.235 0.000 2.433 224 E HA 0.700 5.049 4.350 -0.001 0.000 0.278 224 E C -1.950 174.829 176.600 0.298 0.000 0.976 224 E CA -1.291 55.266 56.400 0.262 0.000 0.793 224 E CB 2.212 31.969 29.700 0.094 0.000 1.311 224 E HN 0.008 nan 8.360 nan 0.000 0.460 225 V N 1.328 121.373 119.914 0.219 0.000 2.686 225 V HA 0.549 4.668 4.120 -0.001 0.000 0.306 225 V C -0.563 175.529 176.094 -0.004 0.000 1.065 225 V CA 0.132 62.423 62.300 -0.014 0.000 0.894 225 V CB 1.968 33.650 31.823 -0.236 0.000 1.004 225 V HN 0.970 nan 8.190 nan 0.000 0.424 226 T N 4.000 118.526 114.554 -0.048 0.000 2.881 226 T HA 0.440 4.790 4.350 -0.001 0.000 0.278 226 T C 1.262 175.948 174.700 -0.023 0.000 0.982 226 T CA -0.494 61.592 62.100 -0.024 0.000 0.989 226 T CB 1.252 70.100 68.868 -0.035 0.000 1.058 226 T HN 0.546 nan 8.240 nan 0.000 0.529 227 L N 0.633 121.858 121.223 0.004 0.000 2.083 227 L HA -0.004 4.335 4.340 -0.001 0.000 0.209 227 L C 2.673 179.547 176.870 0.006 0.000 1.083 227 L CA 0.889 55.741 54.840 0.021 0.000 0.752 227 L CB -0.619 41.458 42.059 0.031 0.000 0.899 227 L HN 0.648 nan 8.230 nan 0.000 0.433 228 L N 0.003 121.216 121.223 -0.017 0.000 2.046 228 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 228 L C 2.504 179.293 176.870 -0.135 0.000 1.077 228 L CA 1.714 56.526 54.840 -0.045 0.000 0.747 228 L CB -0.174 41.850 42.059 -0.059 0.000 0.896 228 L HN 0.374 nan 8.230 nan 0.000 0.432 229 E N -0.347 119.763 120.200 -0.150 0.000 2.072 229 E HA -0.246 4.103 4.350 -0.001 0.000 0.191 229 E C 1.962 178.445 176.600 -0.195 0.000 0.985 229 E CA 1.177 57.448 56.400 -0.216 0.000 0.801 229 E CB -0.048 29.518 29.700 -0.223 0.000 0.750 229 E HN 0.556 nan 8.360 nan 0.000 0.452 230 E N 0.806 120.936 120.200 -0.117 0.000 2.058 230 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 230 E C 1.717 178.340 176.600 0.038 0.000 0.997 230 E CA 1.355 57.747 56.400 -0.014 0.000 0.801 230 E CB -0.057 29.716 29.700 0.121 0.000 0.746 230 E HN 0.164 nan 8.360 nan 0.000 0.450 231 D N 0.261 120.681 120.400 0.032 0.000 2.117 231 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 231 D C 1.751 178.098 176.300 0.078 0.000 0.987 231 D CA 1.117 55.172 54.000 0.093 0.000 0.829 231 D CB 0.132 41.022 40.800 0.150 0.000 0.961 231 D HN 0.001 nan 8.370 nan 0.000 0.460 232 K N -0.189 120.144 120.400 -0.110 0.000 2.057 232 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 232 K C 2.179 178.721 176.600 -0.098 0.000 1.049 232 K CA 0.734 56.852 56.287 -0.282 0.000 0.931 232 K CB -0.019 32.104 32.500 -0.628 0.000 0.714 232 K HN 0.234 nan 8.250 nan 0.000 0.440 233 I N 0.629 121.133 120.570 -0.110 0.000 2.163 233 I HA -0.332 3.837 4.170 -0.001 0.000 0.240 233 I C 2.398 178.555 176.117 0.066 0.000 1.081 233 I CA 0.998 62.254 61.300 -0.074 0.000 1.353 233 I CB -0.337 37.566 38.000 -0.161 0.000 1.054 233 I HN 0.243 nan 8.210 nan 0.000 0.407 234 C N 0.841 120.203 119.300 0.103 0.000 2.440 234 C HA -0.055 4.404 4.460 -0.001 0.000 0.278 234 C C 2.954 178.013 174.990 0.115 0.000 1.295 234 C CA 0.862 59.950 59.018 0.117 0.000 1.738 234 C CB -1.733 26.076 27.740 0.114 0.000 1.987 234 C HN 0.672 nan 8.230 nan 0.000 0.492 235 G N -1.006 107.883 108.800 0.149 0.000 2.418 235 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.217 235 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.217 235 G C 1.400 176.406 174.900 0.176 0.000 1.158 235 G CA 1.035 46.241 45.100 0.177 0.000 0.771 235 G HN 0.572 nan 8.290 nan 0.000 0.545 236 Y N 1.251 121.588 120.300 0.061 0.000 2.145 236 Y HA -0.150 4.399 4.550 -0.002 0.000 0.286 236 Y C 2.859 178.759 175.900 -0.001 0.000 1.145 236 Y CA 1.790 59.910 58.100 0.032 0.000 1.148 236 Y CB -0.348 38.095 38.460 -0.029 0.000 0.981 236 Y HN 0.039 nan 8.280 nan 0.000 0.507 237 V N 0.491 120.513 119.914 0.179 0.000 2.295 237 V HA -0.335 3.784 4.120 -0.001 0.000 0.246 237 V C 2.691 178.763 176.094 -0.037 0.000 1.049 237 V CA 1.907 64.232 62.300 0.043 0.000 1.024 237 V CB -1.674 30.170 31.823 0.035 0.000 0.648 237 V HN 0.567 nan 8.190 nan 0.000 0.447 238 A N 0.661 123.477 122.820 -0.007 0.000 1.933 238 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 238 A C 2.398 179.950 177.584 -0.055 0.000 1.175 238 A CA 1.826 53.848 52.037 -0.025 0.000 0.628 238 A CB -1.241 17.757 19.000 -0.003 0.000 0.814 238 A HN 0.559 nan 8.150 nan 0.000 0.444 239 G N -0.649 108.124 108.800 -0.045 0.000 2.479 239 G HA2 0.014 3.973 3.960 -0.001 0.000 0.220 239 G HA3 0.014 3.973 3.960 -0.001 0.000 0.220 239 G C 1.368 176.226 174.900 -0.070 0.000 1.115 239 G CA 1.173 46.257 45.100 -0.028 0.000 0.757 239 G HN 0.709 nan 8.290 nan 0.000 0.560 240 G N 0.826 109.554 108.800 -0.121 0.000 2.443 240 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.219 240 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.219 240 G C 1.724 176.573 174.900 -0.085 0.000 1.131 240 G CA 0.507 45.546 45.100 -0.102 0.000 0.775 240 G HN 0.447 nan 8.290 nan 0.000 0.547 241 L N -0.432 120.733 121.223 -0.098 0.000 2.081 241 L HA -0.103 4.236 4.340 -0.001 0.000 0.212 241 L C 2.832 179.622 176.870 -0.132 0.000 1.080 241 L CA 1.577 56.363 54.840 -0.090 0.000 0.754 241 L CB -0.278 41.731 42.059 -0.083 0.000 0.893 241 L HN 0.317 nan 8.230 nan 0.000 0.433 242 M N -1.600 117.854 119.600 -0.244 0.000 2.257 242 M HA -0.113 4.366 4.480 -0.001 0.000 0.260 242 M C 2.081 178.190 176.300 -0.319 0.000 1.102 242 M CA 1.377 56.459 55.300 -0.364 0.000 1.169 242 M CB 0.041 32.248 32.600 -0.655 0.000 1.323 242 M HN 0.029 nan 8.290 nan 0.000 0.447 243 Y N 0.093 120.359 120.300 -0.057 0.000 2.616 243 Y HA 0.158 4.707 4.550 -0.002 0.000 0.296 243 Y C 1.999 177.868 175.900 -0.051 0.000 1.154 243 Y CA 0.780 58.845 58.100 -0.057 0.000 1.325 243 Y CB -0.768 37.643 38.460 -0.082 0.000 1.007 243 Y HN 0.366 nan 8.280 nan 0.000 0.542 244 A N -0.984 121.867 122.820 0.051 0.000 2.470 244 A HA 0.571 4.890 4.320 -0.001 0.000 0.251 244 A C 2.131 179.730 177.584 0.025 0.000 1.245 244 A CA 0.487 52.547 52.037 0.038 0.000 0.932 244 A CB -0.510 18.501 19.000 0.018 0.000 1.037 244 A HN 0.226 nan 8.150 nan 0.000 0.522 245 A N 1.611 124.436 122.820 0.008 0.000 1.948 245 A HA -0.077 4.242 4.320 -0.001 0.000 0.220 245 A C 0.101 177.696 177.584 0.019 0.000 1.177 245 A CA 2.107 54.146 52.037 0.003 0.000 0.636 245 A CB -1.472 17.518 19.000 -0.016 0.000 0.815 245 A HN 0.430 nan 8.150 nan 0.000 0.449 246 P HA -0.112 nan 4.420 nan 0.000 0.218 246 P C 0.890 178.210 177.300 0.032 0.000 1.149 246 P CA 1.339 64.457 63.100 0.030 0.000 0.817 246 P CB -0.005 31.716 31.700 0.036 0.000 0.785 247 K N -1.168 119.255 120.400 0.037 0.000 2.404 247 K HA 0.069 4.388 4.320 -0.001 0.000 0.194 247 K C 0.924 177.552 176.600 0.046 0.000 1.023 247 K CA -0.172 56.141 56.287 0.042 0.000 1.094 247 K CB 0.141 32.670 32.500 0.050 0.000 0.841 247 K HN 0.002 nan 8.250 nan 0.000 0.523 248 R N 2.531 123.056 120.500 0.043 0.000 2.242 248 R HA 0.071 4.410 4.340 -0.001 0.000 0.334 248 R C -0.707 175.622 176.300 0.048 0.000 1.071 248 R CA -0.169 55.961 56.100 0.051 0.000 0.922 248 R CB 0.352 30.678 30.300 0.043 0.000 1.023 248 R HN -0.113 nan 8.270 nan 0.000 0.458 249 K N 2.321 122.755 120.400 0.057 0.000 2.258 249 K HA 0.040 4.359 4.320 -0.001 0.000 0.264 249 K C 0.350 176.972 176.600 0.038 0.000 1.007 249 K CA 0.011 56.324 56.287 0.044 0.000 0.941 249 K CB 0.805 33.333 32.500 0.046 0.000 0.966 249 K HN 0.808 nan 8.250 nan 0.000 0.480 250 S N 0.380 116.095 115.700 0.024 0.000 2.563 250 S HA -0.051 4.418 4.470 -0.001 0.000 0.269 250 S C 1.423 176.029 174.600 0.011 0.000 1.364 250 S CA -0.690 57.520 58.200 0.016 0.000 1.010 250 S CB 0.581 63.787 63.200 0.010 0.000 0.877 250 S HN 0.344 nan 8.310 nan 0.000 0.549 251 V N 1.580 121.496 119.914 0.004 0.000 2.427 251 V HA -0.106 4.014 4.120 -0.001 0.000 0.248 251 V C 2.492 178.578 176.094 -0.013 0.000 1.051 251 V CA 1.602 63.897 62.300 -0.008 0.000 1.048 251 V CB -0.940 30.878 31.823 -0.007 0.000 0.666 251 V HN 0.800 nan 8.190 nan 0.000 0.456 252 V N 0.335 120.245 119.914 -0.007 0.000 2.427 252 V HA -0.174 3.945 4.120 -0.001 0.000 0.248 252 V C 2.554 178.644 176.094 -0.007 0.000 1.051 252 V CA 2.084 64.380 62.300 -0.007 0.000 1.048 252 V CB -0.281 31.540 31.823 -0.003 0.000 0.666 252 V HN 0.492 nan 8.190 nan 0.000 0.456 253 A N -0.044 122.775 122.820 -0.002 0.000 1.898 253 A HA -0.005 4.314 4.320 -0.001 0.000 0.216 253 A C 2.422 180.002 177.584 -0.005 0.000 1.181 253 A CA 1.983 54.021 52.037 0.001 0.000 0.620 253 A CB -0.998 18.008 19.000 0.010 0.000 0.819 253 A HN 0.827 nan 8.150 nan 0.000 0.442 254 A N -0.831 121.981 122.820 -0.014 0.000 1.969 254 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 254 A C 2.212 179.766 177.584 -0.050 0.000 1.169 254 A CA 1.695 53.708 52.037 -0.040 0.000 0.635 254 A CB -0.512 18.442 19.000 -0.077 0.000 0.810 254 A HN 0.600 nan 8.150 nan 0.000 0.445 255 M N -1.049 118.529 119.600 -0.037 0.000 2.296 255 M HA -0.007 4.472 4.480 -0.001 0.000 0.265 255 M C -0.006 176.281 176.300 -0.023 0.000 1.064 255 M CA 0.868 56.148 55.300 -0.032 0.000 1.109 255 M CB -0.193 32.394 32.600 -0.023 0.000 1.396 255 M HN 0.279 nan 8.290 nan 0.000 0.430 256 L N 0.000 121.213 121.223 -0.016 0.000 2.949 256 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 256 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 256 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502