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 1nah_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTGGSG YIGSHTCVQL LQNGHDVIIL DNLCNSKRSV LPVIERLGGK DATA SEQUENCE HPTFVEGDIR NEALMTEILH DHAIDTVIHF AGLKAVGESV QKPLEYYDNN DATA SEQUENCE VNGTLRLISA MRAANVKNFI FSSSATVYGD NPKIPYVESF PTGTPQSPYG DATA SEQUENCE KSKLMVEQIL TDLQKAQPDW SIALLRYFNP VGAHPSGDMG EDPQGIPNNL DATA SEQUENCE MPYIAQVAVG RRDSLAIFGN DYPTEDGTGV RDYIHVMDLA DGHVVAMEKL DATA SEQUENCE ANKPGVHIYN LGAGVGNSVL DVVNAFSKAC GKPVNYHFAP RREGDLPAYW DATA SEQUENCE ADASKADREL NWRVTRTLDE MAQDTWHWQS RHPQGYPD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.393 176.300 0.155 0.000 1.140 1 M CA 0.000 55.429 55.300 0.215 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 R N 1.201 121.743 120.500 0.069 0.000 2.198 2 R HA 0.637 4.973 4.340 -0.008 0.000 0.339 2 R C -1.011 175.301 176.300 0.019 0.000 1.020 2 R CA -0.570 55.560 56.100 0.050 0.000 0.864 2 R CB 1.634 31.960 30.300 0.044 0.000 1.105 2 R HN 0.453 nan 8.270 nan 0.000 0.463 3 V N 5.321 125.242 119.914 0.010 0.000 2.540 3 V HA 0.402 4.517 4.120 -0.008 0.000 0.302 3 V C -1.210 174.878 176.094 -0.011 0.000 1.035 3 V CA -1.159 61.132 62.300 -0.015 0.000 0.873 3 V CB 1.871 33.664 31.823 -0.050 0.000 0.992 3 V HN 0.606 nan 8.190 nan 0.000 0.428 4 L N 7.607 128.827 121.223 -0.005 0.000 2.264 4 L HA 0.651 4.986 4.340 -0.008 0.000 0.289 4 L C -0.624 176.262 176.870 0.027 0.000 1.044 4 L CA 0.255 55.096 54.840 0.001 0.000 0.807 4 L CB 1.526 43.597 42.059 0.021 0.000 1.192 4 L HN 0.529 nan 8.230 nan 0.000 0.425 5 V N 4.513 124.457 119.914 0.050 0.000 2.293 5 V HA 0.357 4.473 4.120 -0.008 0.000 0.275 5 V C 0.465 176.657 176.094 0.163 0.000 1.021 5 V CA -0.373 62.001 62.300 0.122 0.000 0.815 5 V CB 0.981 32.901 31.823 0.162 0.000 1.025 5 V HN 0.900 nan 8.190 nan 0.000 0.448 6 T N 1.083 115.757 114.554 0.201 0.000 2.913 6 T HA 0.510 4.856 4.350 -0.008 0.000 0.297 6 T C 1.229 176.102 174.700 0.289 0.000 1.029 6 T CA 0.458 62.702 62.100 0.239 0.000 1.104 6 T CB 1.378 70.464 68.868 0.365 0.000 0.964 6 T HN 1.742 nan 8.240 nan 0.000 0.532 7 G N 1.318 110.251 108.800 0.221 0.000 2.203 7 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.263 7 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.263 7 G C 1.073 176.048 174.900 0.126 0.000 1.012 7 G CA 0.363 45.576 45.100 0.187 0.000 0.749 7 G HN 1.470 nan 8.290 nan 0.000 0.512 8 G N 0.291 109.172 108.800 0.136 0.000 2.470 8 G HA2 0.077 4.033 3.960 -0.008 0.000 0.220 8 G HA3 0.077 4.033 3.960 -0.008 0.000 0.220 8 G C 1.829 176.703 174.900 -0.043 0.000 1.121 8 G CA 1.746 46.877 45.100 0.052 0.000 0.766 8 G HN 1.572 nan 8.290 nan 0.000 0.553 9 S N -0.263 115.432 115.700 -0.009 0.000 2.575 9 S HA 0.406 4.872 4.470 -0.008 0.000 0.215 9 S C 1.329 175.856 174.600 -0.123 0.000 0.966 9 S CA 0.160 58.297 58.200 -0.105 0.000 0.911 9 S CB 0.414 63.548 63.200 -0.111 0.000 0.780 9 S HN 0.443 nan 8.310 nan 0.000 0.514 10 G N 0.381 109.139 108.800 -0.071 0.000 2.535 10 G HA2 0.358 4.314 3.960 -0.008 0.000 0.282 10 G HA3 0.358 4.314 3.960 -0.008 0.000 0.282 10 G C 0.291 175.187 174.900 -0.008 0.000 1.350 10 G CA -0.485 44.602 45.100 -0.020 0.000 1.039 10 G HN 0.146 nan 8.290 nan 0.000 0.509 11 Y N -0.044 120.209 120.300 -0.078 0.000 2.006 11 Y HA -0.211 4.334 4.550 -0.008 0.000 0.266 11 Y C 2.649 178.504 175.900 -0.076 0.000 1.133 11 Y CA 2.125 60.198 58.100 -0.045 0.000 1.098 11 Y CB -0.539 37.904 38.460 -0.028 0.000 0.969 11 Y HN 0.261 nan 8.280 nan 0.000 0.482 12 I N 0.010 120.253 120.570 -0.544 0.000 2.315 12 I HA -0.202 3.964 4.170 -0.008 0.000 0.248 12 I C 2.632 178.177 176.117 -0.954 0.000 1.117 12 I CA 1.290 62.100 61.300 -0.817 0.000 1.404 12 I CB -1.053 36.516 38.000 -0.718 0.000 1.071 12 I HN 0.430 nan 8.210 nan 0.000 0.419 13 G N 0.866 108.981 108.800 -1.142 0.000 2.422 13 G HA2 -0.264 3.692 3.960 -0.008 0.000 0.218 13 G HA3 -0.264 3.692 3.960 -0.008 0.000 0.218 13 G C 1.825 176.445 174.900 -0.467 0.000 1.146 13 G CA 1.053 45.466 45.100 -1.144 0.000 0.769 13 G HN 0.506 nan 8.290 nan 0.000 0.547 14 S N 0.686 116.191 115.700 -0.324 0.000 2.359 14 S HA -0.201 4.264 4.470 -0.008 0.000 0.224 14 S C 2.051 176.469 174.600 -0.303 0.000 1.035 14 S CA 1.761 59.789 58.200 -0.286 0.000 1.018 14 S CB -0.757 62.253 63.200 -0.317 0.000 0.876 14 S HN 0.516 nan 8.310 nan 0.000 0.448 15 H N 1.470 120.378 119.070 -0.271 0.000 2.387 15 H HA 0.060 4.611 4.556 -0.007 0.000 0.299 15 H C 2.447 177.681 175.328 -0.156 0.000 1.090 15 H CA 1.855 57.794 56.048 -0.181 0.000 1.332 15 H CB -0.789 28.839 29.762 -0.224 0.000 1.386 15 H HN 0.423 nan 8.280 nan 0.000 0.516 16 T N -0.577 113.894 114.554 -0.138 0.000 2.777 16 T HA -0.169 4.176 4.350 -0.008 0.000 0.266 16 T C 2.341 177.033 174.700 -0.015 0.000 1.040 16 T CA 1.257 63.309 62.100 -0.079 0.000 1.141 16 T CB -0.575 68.226 68.868 -0.112 0.000 0.868 16 T HN 0.464 nan 8.240 nan 0.000 0.444 17 C N 1.013 120.278 119.300 -0.057 0.000 2.413 17 C HA -0.044 4.412 4.460 -0.008 0.000 0.276 17 C C 2.832 177.809 174.990 -0.022 0.000 1.248 17 C CA 0.235 59.235 59.018 -0.030 0.000 1.742 17 C CB -1.219 26.478 27.740 -0.071 0.000 2.017 17 C HN 0.355 nan 8.230 nan 0.000 0.481 18 V N 0.653 120.536 119.914 -0.052 0.000 2.252 18 V HA -0.273 3.842 4.120 -0.008 0.000 0.249 18 V C 2.638 178.754 176.094 0.037 0.000 1.056 18 V CA 1.967 64.250 62.300 -0.029 0.000 1.022 18 V CB -0.685 31.102 31.823 -0.060 0.000 0.641 18 V HN 0.542 nan 8.190 nan 0.000 0.445 19 Q N -0.705 119.133 119.800 0.064 0.000 2.167 19 Q HA -0.076 4.259 4.340 -0.008 0.000 0.202 19 Q C 2.212 178.279 176.000 0.110 0.000 0.970 19 Q CA 1.404 57.262 55.803 0.091 0.000 0.855 19 Q CB -0.440 28.357 28.738 0.099 0.000 0.911 19 Q HN 0.565 nan 8.270 nan 0.000 0.438 20 L N -0.135 121.154 121.223 0.110 0.000 2.027 20 L HA -0.163 4.173 4.340 -0.008 0.000 0.206 20 L C 2.346 179.329 176.870 0.187 0.000 1.074 20 L CA 0.813 55.763 54.840 0.183 0.000 0.745 20 L CB -0.430 41.698 42.059 0.114 0.000 0.898 20 L HN 0.174 nan 8.230 nan 0.000 0.433 21 L N -0.984 120.295 121.223 0.093 0.000 2.083 21 L HA -0.212 4.123 4.340 -0.008 0.000 0.209 21 L C 2.734 179.625 176.870 0.036 0.000 1.083 21 L CA 0.908 55.780 54.840 0.053 0.000 0.752 21 L CB -0.552 41.518 42.059 0.018 0.000 0.899 21 L HN 0.316 nan 8.230 nan 0.000 0.433 22 Q N -0.129 119.699 119.800 0.046 0.000 2.226 22 Q HA -0.166 4.169 4.340 -0.008 0.000 0.204 22 Q C 1.445 177.456 176.000 0.018 0.000 0.975 22 Q CA 1.212 57.036 55.803 0.036 0.000 0.866 22 Q CB -0.416 28.355 28.738 0.055 0.000 0.915 22 Q HN 0.628 nan 8.270 nan 0.000 0.440 23 N N -0.841 117.875 118.700 0.028 0.000 2.322 23 N HA 0.055 4.791 4.740 -0.008 0.000 0.194 23 N C 0.458 175.825 175.510 -0.237 0.000 1.126 23 N CA 0.390 53.417 53.050 -0.040 0.000 0.845 23 N CB 0.575 39.105 38.487 0.072 0.000 0.976 23 N HN 0.309 nan 8.380 nan 0.000 0.475 24 G N 1.206 109.911 108.800 -0.157 0.000 2.143 24 G HA2 -0.223 3.733 3.960 -0.008 0.000 0.249 24 G HA3 -0.223 3.733 3.960 -0.008 0.000 0.249 24 G C -0.095 174.664 174.900 -0.235 0.000 0.981 24 G CA -0.093 44.899 45.100 -0.180 0.000 0.665 24 G HN 0.462 nan 8.290 nan 0.000 0.528 25 H N 0.868 119.946 119.070 0.013 0.000 2.607 25 H HA 0.293 4.845 4.556 -0.007 0.000 0.367 25 H C -0.166 175.166 175.328 0.008 0.000 1.181 25 H CA 0.084 56.139 56.048 0.011 0.000 1.402 25 H CB 0.722 30.492 29.762 0.012 0.000 1.474 25 H HN 0.260 nan 8.280 nan 0.000 0.596 26 D N 2.034 122.514 120.400 0.133 0.000 2.313 26 D HA 0.179 4.815 4.640 -0.008 0.000 0.239 26 D C -0.240 176.093 176.300 0.055 0.000 1.142 26 D CA -0.250 53.794 54.000 0.073 0.000 0.847 26 D CB 1.744 42.583 40.800 0.065 0.000 1.082 26 D HN 0.072 nan 8.370 nan 0.000 0.480 27 V N 3.502 123.426 119.914 0.016 0.000 2.459 27 V HA 0.371 4.486 4.120 -0.008 0.000 0.295 27 V C 0.018 176.068 176.094 -0.073 0.000 1.029 27 V CA -0.782 61.510 62.300 -0.014 0.000 0.874 27 V CB 1.652 33.472 31.823 -0.005 0.000 0.985 27 V HN 0.316 nan 8.190 nan 0.000 0.438 28 I N 5.789 126.305 120.570 -0.091 0.000 2.382 28 I HA 0.463 4.629 4.170 -0.008 0.000 0.286 28 I C -0.174 175.889 176.117 -0.089 0.000 1.002 28 I CA 0.016 61.215 61.300 -0.168 0.000 1.135 28 I CB 1.479 39.274 38.000 -0.342 0.000 1.288 28 I HN 0.396 nan 8.210 nan 0.000 0.448 29 I N 6.246 126.789 120.570 -0.046 0.000 2.353 29 I HA 0.350 4.515 4.170 -0.008 0.000 0.293 29 I C -0.708 175.381 176.117 -0.047 0.000 0.992 29 I CA -0.726 60.598 61.300 0.040 0.000 1.268 29 I CB 1.431 39.543 38.000 0.186 0.000 1.387 29 I HN 0.315 nan 8.210 nan 0.000 0.478 30 L N 6.993 128.204 121.223 -0.019 0.000 2.343 30 L HA 0.592 4.927 4.340 -0.008 0.000 0.278 30 L C -1.540 175.337 176.870 0.012 0.000 0.996 30 L CA 0.142 54.927 54.840 -0.091 0.000 0.831 30 L CB 1.254 43.287 42.059 -0.044 0.000 1.232 30 L HN 0.664 nan 8.230 nan 0.000 0.413 31 D N 3.065 123.452 120.400 -0.022 0.000 2.837 31 D HA 0.177 4.812 4.640 -0.008 0.000 0.220 31 D C 0.092 176.453 176.300 0.102 0.000 1.236 31 D CA -0.189 53.883 54.000 0.120 0.000 0.838 31 D CB 2.022 42.977 40.800 0.259 0.000 1.647 31 D HN 0.659 nan 8.370 nan 0.000 0.486 32 N N 3.360 122.119 118.700 0.098 0.000 2.336 32 N HA 0.020 4.755 4.740 -0.008 0.000 0.189 32 N C 1.072 176.643 175.510 0.102 0.000 1.113 32 N CA 0.181 53.281 53.050 0.083 0.000 0.858 32 N CB -0.286 38.237 38.487 0.059 0.000 0.970 32 N HN 0.629 nan 8.380 nan 0.000 0.471 33 L N -0.648 120.647 121.223 0.121 0.000 4.232 33 L HA -0.311 4.025 4.340 -0.008 0.000 0.415 33 L C 1.396 178.305 176.870 0.065 0.000 1.168 33 L CA 0.554 55.450 54.840 0.094 0.000 0.966 33 L CB -2.906 39.214 42.059 0.101 0.000 2.052 33 L HN 0.546 nan 8.230 nan 0.000 0.887 34 C N -2.982 116.354 119.300 0.061 0.000 2.448 34 C HA 0.134 4.589 4.460 -0.008 0.000 0.280 34 C C 1.612 176.631 174.990 0.049 0.000 1.398 34 C CA 1.112 60.160 59.018 0.050 0.000 1.774 34 C CB -0.498 27.266 27.740 0.040 0.000 1.888 34 C HN 0.714 nan 8.230 nan 0.000 0.519 35 N N 0.500 119.232 118.700 0.053 0.000 2.307 35 N HA 0.207 4.943 4.740 -0.008 0.000 0.248 35 N C -0.542 175.000 175.510 0.053 0.000 1.322 35 N CA 0.586 53.669 53.050 0.056 0.000 0.861 35 N CB 0.853 39.377 38.487 0.061 0.000 1.303 35 N HN 0.818 nan 8.380 nan 0.000 0.498 36 S N -1.718 114.003 115.700 0.035 0.000 2.615 36 S HA 0.593 5.058 4.470 -0.008 0.000 0.269 36 S C -1.205 173.374 174.600 -0.035 0.000 1.161 36 S CA -0.922 57.273 58.200 -0.008 0.000 0.817 36 S CB 2.269 65.443 63.200 -0.043 0.000 1.131 36 S HN 0.009 nan 8.310 nan 0.000 0.467 37 K N -0.142 120.188 120.400 -0.117 0.000 2.328 37 K HA 0.507 4.822 4.320 -0.008 0.000 0.246 37 K C 0.528 176.990 176.600 -0.231 0.000 0.955 37 K CA -0.994 55.223 56.287 -0.118 0.000 0.817 37 K CB 1.912 34.380 32.500 -0.054 0.000 1.208 37 K HN 0.557 nan 8.250 nan 0.000 0.432 38 R N 0.370 120.746 120.500 -0.206 0.000 2.152 38 R HA -0.135 4.200 4.340 -0.008 0.000 0.232 38 R C 1.930 178.066 176.300 -0.273 0.000 1.117 38 R CA 1.893 57.804 56.100 -0.315 0.000 0.981 38 R CB -0.108 30.057 30.300 -0.225 0.000 0.870 38 R HN 0.716 nan 8.270 nan 0.000 0.451 39 S N -0.242 115.351 115.700 -0.180 0.000 2.465 39 S HA -0.115 4.350 4.470 -0.008 0.000 0.241 39 S C 1.922 176.404 174.600 -0.197 0.000 1.000 39 S CA 1.164 59.298 58.200 -0.111 0.000 0.964 39 S CB -0.217 62.996 63.200 0.021 0.000 0.763 39 S HN 0.203 nan 8.310 nan 0.000 0.512 40 V N 1.396 121.028 119.914 -0.469 0.000 2.871 40 V HA 0.061 4.177 4.120 -0.008 0.000 0.256 40 V C 2.013 177.902 176.094 -0.341 0.000 1.082 40 V CA 1.008 62.946 62.300 -0.603 0.000 1.105 40 V CB -0.627 30.586 31.823 -1.017 0.000 0.713 40 V HN 0.581 nan 8.190 nan 0.000 0.473 41 L N 1.004 122.033 121.223 -0.322 0.000 2.013 41 L HA -0.107 4.228 4.340 -0.008 0.000 0.212 41 L C 0.118 176.898 176.870 -0.151 0.000 1.073 41 L CA 2.064 56.748 54.840 -0.260 0.000 0.753 41 L CB -2.067 39.797 42.059 -0.326 0.000 0.890 41 L HN 0.359 nan 8.230 nan 0.000 0.432 42 P HA -0.075 nan 4.420 nan 0.000 0.221 42 P C 1.820 179.086 177.300 -0.056 0.000 1.150 42 P CA 0.953 64.023 63.100 -0.050 0.000 0.800 42 P CB -0.002 31.682 31.700 -0.028 0.000 0.787 43 V N -0.230 119.636 119.914 -0.080 0.000 2.453 43 V HA -0.191 3.924 4.120 -0.008 0.000 0.247 43 V C 2.483 178.491 176.094 -0.143 0.000 1.048 43 V CA 1.354 63.601 62.300 -0.087 0.000 1.049 43 V CB -1.096 30.699 31.823 -0.048 0.000 0.672 43 V HN 0.012 nan 8.190 nan 0.000 0.457 44 I N 0.381 120.851 120.570 -0.167 0.000 2.179 44 I HA -0.288 3.877 4.170 -0.008 0.000 0.242 44 I C 2.663 178.709 176.117 -0.118 0.000 1.088 44 I CA 2.171 63.365 61.300 -0.176 0.000 1.357 44 I CB -0.297 37.593 38.000 -0.183 0.000 1.051 44 I HN 0.414 nan 8.210 nan 0.000 0.409 45 E N 1.155 121.308 120.200 -0.078 0.000 2.051 45 E HA -0.299 4.047 4.350 -0.008 0.000 0.192 45 E C 2.378 178.966 176.600 -0.019 0.000 0.991 45 E CA 1.355 57.740 56.400 -0.024 0.000 0.799 45 E CB -0.066 29.660 29.700 0.044 0.000 0.748 45 E HN 0.283 nan 8.360 nan 0.000 0.449 46 R N 0.275 120.756 120.500 -0.032 0.000 2.070 46 R HA -0.128 4.208 4.340 -0.008 0.000 0.233 46 R C 2.501 178.775 176.300 -0.043 0.000 1.137 46 R CA 1.717 57.801 56.100 -0.027 0.000 0.945 46 R CB -0.318 29.966 30.300 -0.027 0.000 0.845 46 R HN 0.265 nan 8.270 nan 0.000 0.430 47 L N -0.438 120.727 121.223 -0.098 0.000 2.141 47 L HA -0.005 4.331 4.340 -0.008 0.000 0.209 47 L C 2.468 179.304 176.870 -0.057 0.000 1.094 47 L CA 1.143 55.908 54.840 -0.126 0.000 0.763 47 L CB -0.463 41.380 42.059 -0.361 0.000 0.908 47 L HN 0.472 nan 8.230 nan 0.000 0.437 48 G N -0.980 107.787 108.800 -0.056 0.000 2.551 48 G HA2 0.137 4.093 3.960 -0.008 0.000 0.216 48 G HA3 0.137 4.093 3.960 -0.008 0.000 0.216 48 G C 1.307 176.209 174.900 0.003 0.000 1.137 48 G CA 0.543 45.632 45.100 -0.019 0.000 0.798 48 G HN 0.502 nan 8.290 nan 0.000 0.536 49 G N -0.700 108.101 108.800 0.002 0.000 2.160 49 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.251 49 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.251 49 G C 0.083 174.996 174.900 0.022 0.000 1.008 49 G CA 0.899 46.007 45.100 0.014 0.000 0.724 49 G HN 0.867 nan 8.290 nan 0.000 0.514 50 K N -0.955 119.462 120.400 0.028 0.000 2.578 50 K HA 0.443 4.759 4.320 -0.008 0.000 0.269 50 K C -0.943 175.700 176.600 0.073 0.000 0.941 50 K CA -0.890 55.427 56.287 0.050 0.000 0.847 50 K CB 1.017 33.536 32.500 0.033 0.000 1.397 50 K HN 0.258 nan 8.250 nan 0.000 0.422 51 H N 3.525 122.596 119.070 0.003 0.000 2.767 51 H HA 0.361 4.912 4.556 -0.007 0.000 0.316 51 H C -2.302 173.033 175.328 0.012 0.000 1.059 51 H CA -1.106 54.945 56.048 0.004 0.000 1.461 51 H CB 1.029 30.797 29.762 0.011 0.000 1.475 51 H HN 0.262 nan 8.280 nan 0.000 0.531 52 P HA 0.203 nan 4.420 nan 0.000 0.296 52 P C -0.707 176.200 177.300 -0.655 0.000 1.301 52 P CA -0.780 62.072 63.100 -0.412 0.000 0.862 52 P CB 1.679 33.243 31.700 -0.227 0.000 1.046 53 T N 2.831 117.187 114.554 -0.329 0.000 2.907 53 T HA 0.349 4.694 4.350 -0.008 0.000 0.298 53 T C -0.479 174.198 174.700 -0.038 0.000 1.017 53 T CA 0.457 62.464 62.100 -0.156 0.000 1.118 53 T CB -0.113 68.693 68.868 -0.103 0.000 0.948 53 T HN 0.261 nan 8.240 nan 0.000 0.531 54 F N 3.376 123.264 119.950 -0.104 0.000 2.520 54 F HA 0.647 5.170 4.527 -0.008 0.000 0.322 54 F C -1.265 174.518 175.800 -0.029 0.000 1.103 54 F CA -1.080 56.876 58.000 -0.073 0.000 0.926 54 F CB 1.300 40.270 39.000 -0.051 0.000 1.154 54 F HN 0.274 nan 8.300 nan 0.000 0.453 55 V N 5.269 124.580 119.914 -1.005 0.000 2.531 55 V HA 0.299 4.414 4.120 -0.008 0.000 0.301 55 V C -0.581 174.809 176.094 -1.173 0.000 1.034 55 V CA -0.952 60.870 62.300 -0.797 0.000 0.865 55 V CB 1.586 33.194 31.823 -0.359 0.000 0.995 55 V HN 0.782 nan 8.190 nan 0.000 0.424 56 E N 3.004 122.741 120.200 -0.771 0.000 2.229 56 E HA 0.636 4.981 4.350 -0.008 0.000 0.283 56 E C 0.116 176.608 176.600 -0.179 0.000 1.030 56 E CA 0.163 56.336 56.400 -0.379 0.000 0.836 56 E CB 1.249 30.958 29.700 0.015 0.000 1.068 56 E HN 0.977 nan 8.360 nan 0.000 0.401 57 G N 3.331 112.065 108.800 -0.109 0.000 2.349 57 G HA2 0.085 4.040 3.960 -0.008 0.000 0.294 57 G HA3 0.085 4.040 3.960 -0.008 0.000 0.294 57 G C -1.814 173.080 174.900 -0.010 0.000 1.380 57 G CA -0.758 44.311 45.100 -0.051 0.000 0.811 57 G HN 0.508 nan 8.290 nan 0.000 0.519 58 D N 0.060 120.465 120.400 0.008 0.000 2.375 58 D HA 0.330 4.965 4.640 -0.008 0.000 0.247 58 D C 1.987 178.310 176.300 0.038 0.000 1.061 58 D CA -0.584 53.435 54.000 0.031 0.000 0.834 58 D CB 1.843 42.661 40.800 0.030 0.000 1.247 58 D HN 0.484 nan 8.370 nan 0.000 0.489 59 I N 1.243 121.852 120.570 0.066 0.000 2.423 59 I HA -0.215 3.951 4.170 -0.008 0.000 0.254 59 I C 1.704 177.845 176.117 0.040 0.000 1.151 59 I CA 0.783 62.124 61.300 0.068 0.000 1.421 59 I CB -0.106 37.973 38.000 0.133 0.000 1.079 59 I HN 0.147 nan 8.210 nan 0.000 0.431 60 R N 1.246 121.771 120.500 0.041 0.000 2.237 60 R HA -0.017 4.319 4.340 -0.008 0.000 0.219 60 R C 0.811 177.121 176.300 0.016 0.000 1.080 60 R CA 0.479 56.596 56.100 0.027 0.000 0.995 60 R CB -0.496 29.823 30.300 0.031 0.000 0.875 60 R HN 0.372 nan 8.270 nan 0.000 0.462 61 N N 1.867 120.577 118.700 0.016 0.000 2.663 61 N HA -0.064 4.672 4.740 -0.008 0.000 0.250 61 N C 0.526 176.040 175.510 0.007 0.000 1.129 61 N CA 0.193 53.249 53.050 0.010 0.000 0.995 61 N CB 0.742 39.235 38.487 0.010 0.000 1.324 61 N HN 0.207 nan 8.380 nan 0.000 0.512 62 E N 2.808 123.009 120.200 0.002 0.000 2.118 62 E HA -0.224 4.122 4.350 -0.008 0.000 0.195 62 E C 1.351 177.954 176.600 0.004 0.000 0.992 62 E CA 1.318 57.717 56.400 -0.001 0.000 0.804 62 E CB 0.129 29.823 29.700 -0.010 0.000 0.741 62 E HN 0.651 nan 8.360 nan 0.000 0.458 63 A N 0.965 123.786 122.820 0.002 0.000 1.902 63 A HA -0.162 4.154 4.320 -0.008 0.000 0.217 63 A C 2.135 179.726 177.584 0.011 0.000 1.181 63 A CA 1.355 53.394 52.037 0.003 0.000 0.623 63 A CB -0.646 18.354 19.000 0.001 0.000 0.818 63 A HN 0.395 nan 8.150 nan 0.000 0.443 64 L N -0.881 120.349 121.223 0.011 0.000 2.056 64 L HA -0.124 4.212 4.340 -0.008 0.000 0.207 64 L C 2.307 179.192 176.870 0.026 0.000 1.078 64 L CA 1.928 56.778 54.840 0.016 0.000 0.749 64 L CB -0.505 41.559 42.059 0.007 0.000 0.901 64 L HN 0.284 nan 8.230 nan 0.000 0.433 65 M N -0.961 118.653 119.600 0.023 0.000 2.149 65 M HA -0.173 4.303 4.480 -0.008 0.000 0.261 65 M C 2.183 178.513 176.300 0.049 0.000 1.064 65 M CA 2.017 57.337 55.300 0.034 0.000 1.102 65 M CB -1.875 30.741 32.600 0.026 0.000 1.369 65 M HN 0.289 nan 8.290 nan 0.000 0.408 66 T N -0.029 114.549 114.554 0.040 0.000 2.708 66 T HA -0.174 4.171 4.350 -0.008 0.000 0.266 66 T C 1.815 176.560 174.700 0.075 0.000 1.037 66 T CA 1.619 63.748 62.100 0.050 0.000 1.146 66 T CB -0.182 68.700 68.868 0.022 0.000 0.865 66 T HN 0.480 nan 8.240 nan 0.000 0.435 67 E N 0.507 120.742 120.200 0.059 0.000 2.051 67 E HA -0.112 4.234 4.350 -0.008 0.000 0.192 67 E C 2.179 178.842 176.600 0.105 0.000 0.991 67 E CA 0.963 57.406 56.400 0.071 0.000 0.799 67 E CB -0.217 29.509 29.700 0.043 0.000 0.748 67 E HN 0.466 nan 8.360 nan 0.000 0.449 68 I N 0.784 121.422 120.570 0.113 0.000 2.127 68 I HA -0.332 3.834 4.170 -0.008 0.000 0.241 68 I C 2.466 178.712 176.117 0.216 0.000 1.075 68 I CA 1.035 62.452 61.300 0.195 0.000 1.334 68 I CB -0.254 37.820 38.000 0.123 0.000 1.040 68 I HN 0.225 nan 8.210 nan 0.000 0.405 69 L N -0.336 120.971 121.223 0.140 0.000 2.043 69 L HA -0.313 4.023 4.340 -0.008 0.000 0.212 69 L C 2.668 179.594 176.870 0.093 0.000 1.075 69 L CA 1.713 56.622 54.840 0.115 0.000 0.752 69 L CB -0.799 41.319 42.059 0.098 0.000 0.891 69 L HN 0.320 nan 8.230 nan 0.000 0.432 70 H N -0.355 118.732 119.070 0.029 0.000 2.333 70 H HA -0.135 4.416 4.556 -0.008 0.000 0.302 70 H C 1.940 177.247 175.328 -0.036 0.000 1.075 70 H CA 1.567 57.615 56.048 -0.000 0.000 1.348 70 H CB 0.080 29.837 29.762 -0.008 0.000 1.393 70 H HN 0.199 nan 8.280 nan 0.000 0.509 71 D N -0.408 119.979 120.400 -0.021 0.000 2.133 71 D HA -0.161 4.475 4.640 -0.008 0.000 0.195 71 D C 1.270 177.313 176.300 -0.428 0.000 0.997 71 D CA 1.362 55.225 54.000 -0.227 0.000 0.840 71 D CB -0.227 40.391 40.800 -0.303 0.000 0.947 71 D HN 0.608 nan 8.370 nan 0.000 0.452 72 H N -0.567 118.481 119.070 -0.038 0.000 2.517 72 H HA 0.455 5.006 4.556 -0.008 0.000 0.282 72 H C 0.629 175.920 175.328 -0.062 0.000 1.023 72 H CA 0.482 56.508 56.048 -0.037 0.000 1.169 72 H CB 0.302 30.055 29.762 -0.015 0.000 1.454 72 H HN 0.011 nan 8.280 nan 0.000 0.556 73 A N 1.425 124.205 122.820 -0.067 0.000 2.640 73 A HA -0.206 4.110 4.320 -0.008 0.000 0.300 73 A C 0.542 178.111 177.584 -0.024 0.000 1.499 73 A CA 0.128 52.106 52.037 -0.099 0.000 0.759 73 A CB -2.379 16.566 19.000 -0.093 0.000 1.048 73 A HN 0.278 nan 8.150 nan 0.000 0.450 74 I N 0.427 121.002 120.570 0.009 0.000 2.752 74 I HA 0.012 4.177 4.170 -0.008 0.000 0.287 74 I C 1.128 177.234 176.117 -0.017 0.000 1.188 74 I CA 0.581 61.890 61.300 0.015 0.000 1.427 74 I CB 0.274 38.293 38.000 0.032 0.000 1.365 74 I HN 0.425 nan 8.210 nan 0.000 0.585 75 D N 2.576 122.965 120.400 -0.018 0.000 2.379 75 D HA 0.028 4.663 4.640 -0.008 0.000 0.218 75 D C 0.791 177.057 176.300 -0.057 0.000 1.006 75 D CA 0.885 54.863 54.000 -0.038 0.000 0.893 75 D CB 0.884 41.671 40.800 -0.021 0.000 1.019 75 D HN 0.569 nan 8.370 nan 0.000 0.503 76 T N -0.065 114.464 114.554 -0.042 0.000 2.894 76 T HA 0.466 4.812 4.350 -0.008 0.000 0.309 76 T C -1.776 172.911 174.700 -0.022 0.000 1.208 76 T CA -0.561 61.512 62.100 -0.044 0.000 1.016 76 T CB 1.835 70.668 68.868 -0.058 0.000 1.192 76 T HN -0.303 nan 8.240 nan 0.000 0.491 77 V N 4.933 124.848 119.914 0.002 0.000 2.540 77 V HA 0.578 4.693 4.120 -0.008 0.000 0.302 77 V C -0.342 175.645 176.094 -0.179 0.000 1.035 77 V CA -0.785 61.514 62.300 -0.003 0.000 0.873 77 V CB 1.631 33.556 31.823 0.171 0.000 0.992 77 V HN 0.778 nan 8.190 nan 0.000 0.428 78 I N 4.216 124.685 120.570 -0.167 0.000 2.330 78 I HA 0.343 4.509 4.170 -0.008 0.000 0.289 78 I C -0.535 175.402 176.117 -0.301 0.000 1.001 78 I CA -0.557 60.558 61.300 -0.308 0.000 1.193 78 I CB 1.020 38.885 38.000 -0.226 0.000 1.345 78 I HN 0.651 nan 8.210 nan 0.000 0.461 79 H N 6.780 125.513 119.070 -0.561 0.000 2.746 79 H HA 0.345 4.896 4.556 -0.008 0.000 0.269 79 H C -0.359 174.841 175.328 -0.213 0.000 1.248 79 H CA -0.720 55.171 56.048 -0.261 0.000 1.258 79 H CB 0.286 29.975 29.762 -0.123 0.000 1.441 79 H HN 0.437 nan 8.280 nan 0.000 0.508 80 F N 2.123 122.010 119.950 -0.104 0.000 2.714 80 F HA 0.339 4.862 4.527 -0.007 0.000 0.294 80 F C 1.688 177.394 175.800 -0.157 0.000 1.120 80 F CA 0.383 58.301 58.000 -0.138 0.000 1.398 80 F CB -0.126 38.849 39.000 -0.042 0.000 1.120 80 F HN 0.529 nan 8.300 nan 0.000 0.589 81 A N 0.867 123.720 122.820 0.054 0.000 2.520 81 A HA 0.501 4.817 4.320 -0.008 0.000 0.245 81 A C 0.731 178.344 177.584 0.048 0.000 1.072 81 A CA 0.982 53.087 52.037 0.114 0.000 0.761 81 A CB -0.735 18.412 19.000 0.244 0.000 1.004 81 A HN 0.530 nan 8.150 nan 0.000 0.499 82 G N 0.300 109.149 108.800 0.082 0.000 2.337 82 G HA2 0.425 4.381 3.960 -0.008 0.000 0.298 82 G HA3 0.425 4.381 3.960 -0.008 0.000 0.298 82 G C -1.279 173.638 174.900 0.028 0.000 1.335 82 G CA -0.963 44.178 45.100 0.069 0.000 0.875 82 G HN 0.808 nan 8.290 nan 0.000 0.579 83 L N 0.078 121.261 121.223 -0.066 0.000 2.334 83 L HA 0.655 4.991 4.340 -0.008 0.000 0.275 83 L C 0.911 177.871 176.870 0.150 0.000 1.036 83 L CA -0.749 53.989 54.840 -0.170 0.000 0.807 83 L CB 1.975 43.540 42.059 -0.822 0.000 1.231 83 L HN 0.924 nan 8.230 nan 0.000 0.438 84 K N 0.418 120.931 120.400 0.188 0.000 2.586 84 K HA 0.394 4.709 4.320 -0.008 0.000 0.198 84 K C -0.160 176.309 176.600 -0.218 0.000 1.170 84 K CA -0.372 55.875 56.287 -0.066 0.000 1.069 84 K CB 0.952 33.391 32.500 -0.102 0.000 0.944 84 K HN 0.435 nan 8.250 nan 0.000 0.572 85 A N 1.541 124.423 122.820 0.104 0.000 2.376 85 A HA 0.319 4.635 4.320 -0.008 0.000 0.298 85 A C 1.279 178.743 177.584 -0.200 0.000 1.271 85 A CA -0.582 51.440 52.037 -0.025 0.000 0.926 85 A CB 0.219 19.268 19.000 0.083 0.000 1.141 85 A HN 0.106 nan 8.150 nan 0.000 0.539 86 V N 3.958 123.727 119.914 -0.241 0.000 2.255 86 V HA -0.265 3.851 4.120 -0.008 0.000 0.247 86 V C 2.775 178.760 176.094 -0.181 0.000 1.051 86 V CA 2.781 64.959 62.300 -0.204 0.000 1.018 86 V CB -1.241 30.520 31.823 -0.103 0.000 0.641 86 V HN 0.945 nan 8.190 nan 0.000 0.445 87 G N -0.831 107.898 108.800 -0.119 0.000 2.418 87 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.217 87 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.217 87 G C 1.547 176.373 174.900 -0.123 0.000 1.158 87 G CA 0.916 45.957 45.100 -0.098 0.000 0.771 87 G HN 0.611 nan 8.290 nan 0.000 0.545 88 E N 1.094 121.216 120.200 -0.129 0.000 2.150 88 E HA -0.163 4.182 4.350 -0.008 0.000 0.193 88 E C 2.611 179.049 176.600 -0.271 0.000 0.985 88 E CA 1.427 57.767 56.400 -0.101 0.000 0.814 88 E CB -0.214 29.497 29.700 0.020 0.000 0.752 88 E HN 0.504 nan 8.360 nan 0.000 0.466 89 S N -0.237 115.066 115.700 -0.662 0.000 2.400 89 S HA -0.121 4.345 4.470 -0.008 0.000 0.232 89 S C 2.004 176.385 174.600 -0.365 0.000 1.025 89 S CA 1.242 58.849 58.200 -0.989 0.000 0.993 89 S CB -0.304 62.187 63.200 -1.182 0.000 0.808 89 S HN 0.183 nan 8.310 nan 0.000 0.478 90 V N 1.479 121.261 119.914 -0.220 0.000 2.548 90 V HA -0.051 4.065 4.120 -0.008 0.000 0.249 90 V C 2.817 178.879 176.094 -0.053 0.000 1.055 90 V CA 1.507 63.747 62.300 -0.100 0.000 1.065 90 V CB -0.604 31.177 31.823 -0.070 0.000 0.681 90 V HN 0.493 nan 8.190 nan 0.000 0.462 91 Q N 0.228 119.995 119.800 -0.056 0.000 2.269 91 Q HA 0.059 4.395 4.340 -0.008 0.000 0.201 91 Q C 0.922 176.936 176.000 0.023 0.000 0.946 91 Q CA 0.807 56.605 55.803 -0.009 0.000 0.877 91 Q CB 0.153 28.891 28.738 -0.001 0.000 0.963 91 Q HN 0.538 nan 8.270 nan 0.000 0.472 92 K N 0.914 121.331 120.400 0.029 0.000 3.084 92 K HA 0.196 4.512 4.320 -0.008 0.000 0.172 92 K C -2.015 174.678 176.600 0.155 0.000 1.078 92 K CA -1.200 55.150 56.287 0.105 0.000 0.875 92 K CB 1.487 34.085 32.500 0.163 0.000 1.064 92 K HN -0.114 nan 8.250 nan 0.000 0.597 93 P HA -0.212 nan 4.420 nan 0.000 0.216 93 P C 1.299 178.762 177.300 0.272 0.000 1.153 93 P CA 1.205 64.395 63.100 0.150 0.000 0.858 93 P CB 0.251 32.081 31.700 0.217 0.000 0.789 94 L N -0.266 121.113 121.223 0.260 0.000 2.042 94 L HA -0.169 4.167 4.340 -0.008 0.000 0.210 94 L C 2.785 179.783 176.870 0.214 0.000 1.076 94 L CA 1.683 56.676 54.840 0.255 0.000 0.749 94 L CB -1.087 41.069 42.059 0.163 0.000 0.893 94 L HN 0.036 nan 8.230 nan 0.000 0.432 95 E N -0.687 119.624 120.200 0.185 0.000 2.110 95 E HA -0.230 4.115 4.350 -0.008 0.000 0.193 95 E C 2.164 178.767 176.600 0.006 0.000 0.988 95 E CA 1.345 57.806 56.400 0.102 0.000 0.804 95 E CB -0.024 29.737 29.700 0.101 0.000 0.745 95 E HN 0.417 nan 8.360 nan 0.000 0.458 96 Y N -0.744 119.555 120.300 -0.001 0.000 2.133 96 Y HA -0.229 4.317 4.550 -0.008 0.000 0.287 96 Y C 2.062 177.915 175.900 -0.078 0.000 1.134 96 Y CA 1.414 59.471 58.100 -0.071 0.000 1.133 96 Y CB -0.620 37.724 38.460 -0.193 0.000 0.987 96 Y HN 0.144 nan 8.280 nan 0.000 0.502 97 Y N -0.309 120.104 120.300 0.187 0.000 2.207 97 Y HA -0.246 4.300 4.550 -0.007 0.000 0.287 97 Y C 2.300 178.237 175.900 0.062 0.000 1.156 97 Y CA 1.559 59.721 58.100 0.103 0.000 1.182 97 Y CB -0.737 37.769 38.460 0.076 0.000 0.979 97 Y HN 0.154 nan 8.280 nan 0.000 0.521 98 D N -0.489 120.023 120.400 0.186 0.000 2.097 98 D HA -0.155 4.480 4.640 -0.008 0.000 0.197 98 D C 1.802 178.145 176.300 0.071 0.000 0.984 98 D CA 1.347 55.412 54.000 0.109 0.000 0.826 98 D CB -0.250 40.599 40.800 0.082 0.000 0.973 98 D HN 0.173 nan 8.370 nan 0.000 0.460 99 N N -0.144 118.572 118.700 0.026 0.000 2.188 99 N HA -0.086 4.649 4.740 -0.008 0.000 0.184 99 N C 1.217 176.774 175.510 0.078 0.000 1.018 99 N CA 0.774 53.834 53.050 0.018 0.000 0.858 99 N CB -0.065 38.374 38.487 -0.079 0.000 0.989 99 N HN 0.242 nan 8.380 nan 0.000 0.426 100 N N 0.264 119.012 118.700 0.079 0.000 2.322 100 N HA -0.003 4.733 4.740 -0.008 0.000 0.186 100 N C 2.011 177.611 175.510 0.151 0.000 1.037 100 N CA 0.516 53.651 53.050 0.142 0.000 0.869 100 N CB -0.616 37.943 38.487 0.120 0.000 1.036 100 N HN -0.058 nan 8.380 nan 0.000 0.439 101 V N 1.849 121.847 119.914 0.140 0.000 2.239 101 V HA -0.127 3.989 4.120 -0.008 0.000 0.242 101 V C 2.141 178.268 176.094 0.056 0.000 1.038 101 V CA 1.639 64.001 62.300 0.103 0.000 1.002 101 V CB -0.774 31.140 31.823 0.152 0.000 0.641 101 V HN 0.274 nan 8.190 nan 0.000 0.449 102 N N 1.110 119.851 118.700 0.069 0.000 2.120 102 N HA -0.113 4.623 4.740 -0.008 0.000 0.188 102 N C 1.830 177.358 175.510 0.029 0.000 1.024 102 N CA 1.772 54.842 53.050 0.033 0.000 0.852 102 N CB -0.642 37.869 38.487 0.039 0.000 1.003 102 N HN 0.393 nan 8.380 nan 0.000 0.424 103 G N -1.038 107.802 108.800 0.067 0.000 2.446 103 G HA2 -0.256 3.700 3.960 -0.008 0.000 0.217 103 G HA3 -0.256 3.700 3.960 -0.008 0.000 0.217 103 G C 1.494 176.427 174.900 0.055 0.000 1.168 103 G CA 1.579 46.730 45.100 0.084 0.000 0.771 103 G HN 0.406 nan 8.290 nan 0.000 0.551 104 T N 0.973 115.578 114.554 0.085 0.000 2.821 104 T HA -0.079 4.267 4.350 -0.008 0.000 0.267 104 T C 2.236 176.848 174.700 -0.147 0.000 1.046 104 T CA 1.058 63.138 62.100 -0.033 0.000 1.139 104 T CB -0.189 68.688 68.868 0.015 0.000 0.871 104 T HN 0.140 nan 8.240 nan 0.000 0.454 105 L N 1.476 122.635 121.223 -0.106 0.000 2.046 105 L HA -0.047 4.288 4.340 -0.008 0.000 0.208 105 L C 2.427 179.229 176.870 -0.112 0.000 1.077 105 L CA 1.700 56.461 54.840 -0.131 0.000 0.747 105 L CB -0.395 41.607 42.059 -0.095 0.000 0.896 105 L HN -0.005 nan 8.230 nan 0.000 0.432 106 R N -0.584 119.873 120.500 -0.071 0.000 2.081 106 R HA -0.125 4.211 4.340 -0.008 0.000 0.235 106 R C 2.202 178.467 176.300 -0.059 0.000 1.131 106 R CA 1.631 57.700 56.100 -0.051 0.000 0.960 106 R CB -1.182 29.105 30.300 -0.022 0.000 0.856 106 R HN 0.390 nan 8.270 nan 0.000 0.436 107 L N 1.889 123.062 121.223 -0.084 0.000 2.017 107 L HA -0.095 4.241 4.340 -0.008 0.000 0.208 107 L C 2.269 179.088 176.870 -0.084 0.000 1.073 107 L CA 1.552 56.343 54.840 -0.082 0.000 0.745 107 L CB -0.502 41.461 42.059 -0.160 0.000 0.894 107 L HN 0.196 nan 8.230 nan 0.000 0.432 108 I N -3.847 116.613 120.570 -0.183 0.000 2.676 108 I HA -0.099 4.066 4.170 -0.008 0.000 0.259 108 I C 2.071 178.145 176.117 -0.072 0.000 1.194 108 I CA 1.190 62.385 61.300 -0.175 0.000 1.473 108 I CB -0.702 37.040 38.000 -0.429 0.000 1.096 108 I HN 0.114 nan 8.210 nan 0.000 0.443 109 S N 1.725 117.370 115.700 -0.092 0.000 2.383 109 S HA 0.025 4.490 4.470 -0.008 0.000 0.227 109 S C 2.333 176.931 174.600 -0.004 0.000 1.026 109 S CA 1.274 59.439 58.200 -0.059 0.000 0.981 109 S CB -0.280 62.881 63.200 -0.065 0.000 0.818 109 S HN 0.679 nan 8.310 nan 0.000 0.472 110 A N 1.572 124.393 122.820 0.002 0.000 1.933 110 A HA -0.046 4.269 4.320 -0.008 0.000 0.218 110 A C 2.119 179.740 177.584 0.061 0.000 1.175 110 A CA 1.334 53.386 52.037 0.026 0.000 0.628 110 A CB -0.606 18.407 19.000 0.022 0.000 0.814 110 A HN 0.458 nan 8.150 nan 0.000 0.444 111 M N -1.146 118.509 119.600 0.092 0.000 2.108 111 M HA -0.165 4.311 4.480 -0.008 0.000 0.261 111 M C 2.386 178.793 176.300 0.180 0.000 1.066 111 M CA 1.275 56.655 55.300 0.134 0.000 1.107 111 M CB -0.319 32.407 32.600 0.210 0.000 1.356 111 M HN 0.266 nan 8.290 nan 0.000 0.406 112 R N 0.255 120.890 120.500 0.225 0.000 2.073 112 R HA -0.077 4.259 4.340 -0.008 0.000 0.234 112 R C 2.274 178.641 176.300 0.112 0.000 1.134 112 R CA 1.776 58.002 56.100 0.210 0.000 0.952 112 R CB -1.171 29.190 30.300 0.102 0.000 0.850 112 R HN 0.429 nan 8.270 nan 0.000 0.433 113 A N 0.921 123.781 122.820 0.067 0.000 1.940 113 A HA -0.081 4.235 4.320 -0.008 0.000 0.219 113 A C 2.081 179.689 177.584 0.040 0.000 1.176 113 A CA 1.909 53.966 52.037 0.034 0.000 0.631 113 A CB -0.356 18.651 19.000 0.011 0.000 0.814 113 A HN 0.366 nan 8.150 nan 0.000 0.446 114 A N -1.318 121.546 122.820 0.072 0.000 2.275 114 A HA 0.262 4.578 4.320 -0.008 0.000 0.212 114 A C 0.653 178.303 177.584 0.111 0.000 1.201 114 A CA 0.428 52.536 52.037 0.118 0.000 0.843 114 A CB -0.352 18.736 19.000 0.147 0.000 0.873 114 A HN 0.552 nan 8.150 nan 0.000 0.492 115 N N -0.854 117.892 118.700 0.076 0.000 2.776 115 N HA -0.126 4.609 4.740 -0.008 0.000 0.249 115 N C -0.453 175.035 175.510 -0.038 0.000 1.111 115 N CA 0.955 54.030 53.050 0.042 0.000 0.711 115 N CB -1.693 36.821 38.487 0.046 0.000 1.065 115 N HN 0.266 nan 8.380 nan 0.000 0.556 116 V N 1.048 120.915 119.914 -0.080 0.000 2.439 116 V HA 0.246 4.361 4.120 -0.008 0.000 0.282 116 V C 1.176 176.922 176.094 -0.580 0.000 1.039 116 V CA -0.172 62.002 62.300 -0.211 0.000 0.913 116 V CB 1.720 33.473 31.823 -0.117 0.000 0.983 116 V HN 0.295 nan 8.190 nan 0.000 0.460 117 K N 1.879 121.841 120.400 -0.729 0.000 2.592 117 K HA 0.396 4.712 4.320 -0.008 0.000 0.203 117 K C -0.245 175.822 176.600 -0.888 0.000 1.070 117 K CA -0.475 54.953 56.287 -1.432 0.000 1.062 117 K CB 0.458 32.336 32.500 -1.036 0.000 0.814 117 K HN 0.473 nan 8.250 nan 0.000 0.502 118 N N 1.328 119.742 118.700 -0.477 0.000 2.399 118 N HA 0.377 5.112 4.740 -0.008 0.000 0.280 118 N C -1.928 173.608 175.510 0.043 0.000 1.008 118 N CA -0.350 52.617 53.050 -0.138 0.000 0.894 118 N CB 1.462 39.899 38.487 -0.084 0.000 1.273 118 N HN 0.112 nan 8.380 nan 0.000 0.486 119 F N 1.815 121.760 119.950 -0.008 0.000 2.588 119 F HA 0.606 5.128 4.527 -0.008 0.000 0.310 119 F C -1.201 174.673 175.800 0.122 0.000 1.082 119 F CA -0.815 57.235 58.000 0.083 0.000 0.929 119 F CB 1.492 40.626 39.000 0.224 0.000 1.254 119 F HN 0.276 nan 8.300 nan 0.000 0.455 120 I N 5.868 126.206 120.570 -0.386 0.000 2.447 120 I HA 0.285 4.450 4.170 -0.008 0.000 0.287 120 I C -1.551 174.317 176.117 -0.415 0.000 1.023 120 I CA -0.742 60.406 61.300 -0.252 0.000 1.083 120 I CB 1.758 39.640 38.000 -0.196 0.000 1.245 120 I HN 0.395 nan 8.210 nan 0.000 0.434 121 F N 5.044 124.821 119.950 -0.289 0.000 2.469 121 F HA 0.451 4.973 4.527 -0.008 0.000 0.332 121 F C 0.267 175.939 175.800 -0.214 0.000 1.103 121 F CA -0.783 57.084 58.000 -0.222 0.000 0.979 121 F CB 1.821 40.880 39.000 0.098 0.000 1.137 121 F HN 0.281 nan 8.300 nan 0.000 0.463 122 S N 4.297 119.385 115.700 -1.020 0.000 2.503 122 S HA 0.181 4.646 4.470 -0.008 0.000 0.317 122 S C 0.261 173.892 174.600 -1.615 0.000 1.162 122 S CA -0.130 57.410 58.200 -1.100 0.000 1.124 122 S CB -0.010 62.834 63.200 -0.592 0.000 1.207 122 S HN 0.701 nan 8.310 nan 0.000 0.538 123 S N 2.520 117.478 115.700 -1.237 0.000 2.647 123 S HA 0.769 5.234 4.470 -0.008 0.000 0.284 123 S C -0.009 174.220 174.600 -0.618 0.000 1.134 123 S CA -0.536 57.185 58.200 -0.799 0.000 1.027 123 S CB 1.324 64.332 63.200 -0.319 0.000 1.180 123 S HN 0.583 nan 8.310 nan 0.000 0.521 124 S N -1.282 114.214 115.700 -0.340 0.000 2.537 124 S HA 0.606 5.072 4.470 -0.008 0.000 0.270 124 S C 0.228 174.691 174.600 -0.228 0.000 1.142 124 S CA 0.004 58.070 58.200 -0.224 0.000 0.870 124 S CB 1.008 64.104 63.200 -0.173 0.000 1.112 124 S HN 1.059 nan 8.310 nan 0.000 0.466 125 A N 1.942 124.588 122.820 -0.291 0.000 2.172 125 A HA 0.041 4.357 4.320 -0.008 0.000 0.216 125 A C 1.970 179.488 177.584 -0.109 0.000 1.154 125 A CA 1.970 53.834 52.037 -0.288 0.000 0.701 125 A CB -1.321 17.222 19.000 -0.762 0.000 0.789 125 A HN 1.251 nan 8.150 nan 0.000 0.465 126 T N -1.542 112.940 114.554 -0.121 0.000 2.929 126 T HA -0.142 4.203 4.350 -0.008 0.000 0.271 126 T C 1.697 176.301 174.700 -0.161 0.000 1.085 126 T CA 1.378 63.418 62.100 -0.100 0.000 1.125 126 T CB -1.259 67.586 68.868 -0.039 0.000 0.874 126 T HN 0.853 nan 8.240 nan 0.000 0.494 127 V N -1.498 118.265 119.914 -0.251 0.000 2.867 127 V HA -0.098 4.018 4.120 -0.008 0.000 0.260 127 V C 2.071 177.932 176.094 -0.390 0.000 1.099 127 V CA 0.942 63.047 62.300 -0.325 0.000 1.122 127 V CB -1.561 30.040 31.823 -0.369 0.000 0.708 127 V HN 0.476 nan 8.190 nan 0.000 0.490 128 Y N 2.293 122.426 120.300 -0.278 0.000 2.516 128 Y HA 0.453 4.998 4.550 -0.008 0.000 0.291 128 Y C 2.058 177.766 175.900 -0.320 0.000 1.131 128 Y CA 0.544 58.413 58.100 -0.385 0.000 1.281 128 Y CB -0.684 37.244 38.460 -0.887 0.000 1.013 128 Y HN 0.594 nan 8.280 nan 0.000 0.554 129 G N 0.520 109.246 108.800 -0.123 0.000 2.575 129 G HA2 -0.379 3.576 3.960 -0.008 0.000 0.267 129 G HA3 -0.379 3.576 3.960 -0.008 0.000 0.267 129 G C -0.431 174.423 174.900 -0.077 0.000 1.264 129 G CA 0.085 45.132 45.100 -0.090 0.000 0.935 129 G HN 0.326 nan 8.290 nan 0.000 0.568 130 D N 1.242 121.617 120.400 -0.041 0.000 2.608 130 D HA 0.206 4.842 4.640 -0.008 0.000 0.224 130 D C 0.292 176.587 176.300 -0.009 0.000 1.123 130 D CA -0.261 53.735 54.000 -0.007 0.000 1.030 130 D CB -0.769 40.035 40.800 0.006 0.000 1.093 130 D HN 0.422 nan 8.370 nan 0.000 0.497 131 N N 2.766 121.458 118.700 -0.013 0.000 2.414 131 N HA 0.150 4.886 4.740 -0.008 0.000 0.256 131 N C -1.624 173.953 175.510 0.111 0.000 1.029 131 N CA -1.554 51.488 53.050 -0.013 0.000 0.948 131 N CB 1.846 40.263 38.487 -0.116 0.000 1.102 131 N HN 0.215 nan 8.380 nan 0.000 0.496 132 P HA -0.014 nan 4.420 nan 0.000 0.225 132 P C -0.430 176.898 177.300 0.047 0.000 1.156 132 P CA 0.764 63.890 63.100 0.044 0.000 0.787 132 P CB 0.539 32.242 31.700 0.005 0.000 0.802 133 K N 1.697 122.115 120.400 0.029 0.000 2.316 133 K HA 0.330 4.645 4.320 -0.008 0.000 0.289 133 K C 0.523 177.263 176.600 0.233 0.000 1.070 133 K CA -0.170 56.156 56.287 0.066 0.000 0.928 133 K CB 0.176 32.608 32.500 -0.112 0.000 1.039 133 K HN 0.235 nan 8.250 nan 0.000 0.480 134 I N 0.399 120.973 120.570 0.007 0.000 2.689 134 I HA 0.604 4.770 4.170 -0.008 0.000 0.299 134 I C -2.400 173.500 176.117 -0.362 0.000 1.059 134 I CA -2.763 58.354 61.300 -0.305 0.000 1.055 134 I CB 1.832 39.387 38.000 -0.742 0.000 1.243 134 I HN 0.382 nan 8.210 nan 0.000 0.425 135 P HA 0.213 nan 4.420 nan 0.000 0.274 135 P C -1.378 175.757 177.300 -0.275 0.000 1.256 135 P CA 0.011 62.707 63.100 -0.673 0.000 0.795 135 P CB 0.382 31.812 31.700 -0.450 0.000 1.038 136 Y N -0.534 119.483 120.300 -0.472 0.000 2.377 136 Y HA 0.256 4.802 4.550 -0.007 0.000 0.330 136 Y C 0.714 176.089 175.900 -0.875 0.000 1.108 136 Y CA -0.820 56.816 58.100 -0.773 0.000 1.308 136 Y CB 0.325 38.232 38.460 -0.922 0.000 1.216 136 Y HN -0.033 nan 8.280 nan 0.000 0.518 137 V N 3.721 122.854 119.914 -1.301 0.000 2.628 137 V HA 0.242 4.357 4.120 -0.008 0.000 0.306 137 V C 0.601 176.492 176.094 -0.338 0.000 1.045 137 V CA -0.994 60.861 62.300 -0.742 0.000 0.905 137 V CB 1.910 33.276 31.823 -0.761 0.000 0.997 137 V HN 0.639 nan 8.190 nan 0.000 0.436 138 E N 1.484 121.673 120.200 -0.018 0.000 2.209 138 E HA -0.174 4.171 4.350 -0.008 0.000 0.196 138 E C 2.055 178.713 176.600 0.097 0.000 0.993 138 E CA 1.488 57.956 56.400 0.113 0.000 0.819 138 E CB -0.100 29.627 29.700 0.045 0.000 0.745 138 E HN 0.876 nan 8.360 nan 0.000 0.477 139 S N -0.025 115.715 115.700 0.067 0.000 2.515 139 S HA -0.030 4.435 4.470 -0.008 0.000 0.231 139 S C 0.475 175.246 174.600 0.284 0.000 0.987 139 S CA -0.086 58.194 58.200 0.133 0.000 0.936 139 S CB -0.188 63.083 63.200 0.118 0.000 0.766 139 S HN -0.041 nan 8.310 nan 0.000 0.528 140 F N 3.926 123.944 119.950 0.112 0.000 2.471 140 F HA 0.448 4.972 4.527 -0.006 0.000 0.353 140 F C -1.926 173.915 175.800 0.069 0.000 1.113 140 F CA -3.305 54.751 58.000 0.093 0.000 1.262 140 F CB -0.425 38.655 39.000 0.133 0.000 1.146 140 F HN 0.067 nan 8.300 nan 0.000 0.578 141 P HA 0.104 nan 4.420 nan 0.000 0.271 141 P C -0.229 177.100 177.300 0.048 0.000 1.218 141 P CA -0.271 62.869 63.100 0.066 0.000 0.780 141 P CB 0.309 32.013 31.700 0.006 0.000 0.901 142 T N -0.251 114.283 114.554 -0.033 0.000 2.802 142 T HA 0.456 4.801 4.350 -0.008 0.000 0.305 142 T C 0.844 175.499 174.700 -0.075 0.000 1.053 142 T CA -0.155 61.883 62.100 -0.104 0.000 1.058 142 T CB 0.507 69.279 68.868 -0.161 0.000 0.988 142 T HN 0.522 nan 8.240 nan 0.000 0.539 143 G N -0.254 108.490 108.800 -0.093 0.000 3.135 143 G HA2 0.585 4.540 3.960 -0.008 0.000 0.159 143 G HA3 0.585 4.540 3.960 -0.008 0.000 0.159 143 G C -0.917 173.941 174.900 -0.071 0.000 1.244 143 G CA -0.830 44.227 45.100 -0.072 0.000 0.965 143 G HN 0.800 nan 8.290 nan 0.000 0.599 144 T N 2.633 117.153 114.554 -0.056 0.000 2.842 144 T HA 0.522 4.868 4.350 -0.008 0.000 0.308 144 T C -2.610 172.067 174.700 -0.039 0.000 1.041 144 T CA -0.671 61.403 62.100 -0.043 0.000 0.964 144 T CB 1.690 70.541 68.868 -0.029 0.000 0.972 144 T HN 0.133 nan 8.240 nan 0.000 0.460 145 P HA 0.177 nan 4.420 nan 0.000 0.268 145 P C 0.660 177.955 177.300 -0.008 0.000 1.205 145 P CA -0.275 62.803 63.100 -0.036 0.000 0.771 145 P CB 0.682 32.349 31.700 -0.054 0.000 0.858 146 Q N 0.199 120.000 119.800 0.003 0.000 2.389 146 Q HA 0.047 4.382 4.340 -0.008 0.000 0.204 146 Q C 0.729 176.740 176.000 0.019 0.000 0.944 146 Q CA 0.734 56.545 55.803 0.014 0.000 0.908 146 Q CB -0.217 28.532 28.738 0.018 0.000 1.002 146 Q HN 0.611 nan 8.270 nan 0.000 0.493 147 S N -1.546 114.167 115.700 0.022 0.000 2.689 147 S HA 0.509 4.975 4.470 -0.008 0.000 0.306 147 S C -2.219 172.379 174.600 -0.003 0.000 1.104 147 S CA -1.494 56.712 58.200 0.010 0.000 0.973 147 S CB 2.214 65.425 63.200 0.018 0.000 1.121 147 S HN -0.249 nan 8.310 nan 0.000 0.523 148 P HA -0.068 nan 4.420 nan 0.000 0.217 148 P C 1.154 178.323 177.300 -0.217 0.000 1.150 148 P CA 0.947 63.954 63.100 -0.155 0.000 0.832 148 P CB -0.218 31.341 31.700 -0.235 0.000 0.787 149 Y N 1.014 121.176 120.300 -0.229 0.000 2.097 149 Y HA -0.173 4.372 4.550 -0.007 0.000 0.282 149 Y C 2.470 178.353 175.900 -0.029 0.000 1.152 149 Y CA 2.272 60.320 58.100 -0.087 0.000 1.136 149 Y CB -1.231 37.183 38.460 -0.078 0.000 0.975 149 Y HN -0.109 nan 8.280 nan 0.000 0.498 150 G N 0.297 109.010 108.800 -0.145 0.000 2.446 150 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.217 150 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.217 150 G C 1.714 176.502 174.900 -0.187 0.000 1.168 150 G CA 1.136 46.111 45.100 -0.209 0.000 0.771 150 G HN 0.408 nan 8.290 nan 0.000 0.551 151 K N 0.789 121.143 120.400 -0.078 0.000 2.063 151 K HA -0.125 4.190 4.320 -0.008 0.000 0.208 151 K C 3.056 179.683 176.600 0.045 0.000 1.048 151 K CA 1.593 57.892 56.287 0.020 0.000 0.928 151 K CB -0.244 32.347 32.500 0.153 0.000 0.713 151 K HN 0.481 nan 8.250 nan 0.000 0.442 152 S N 1.195 116.890 115.700 -0.009 0.000 2.383 152 S HA -0.147 4.319 4.470 -0.008 0.000 0.229 152 S C 1.857 176.455 174.600 -0.002 0.000 1.030 152 S CA 1.009 59.229 58.200 0.034 0.000 1.002 152 S CB -0.103 63.064 63.200 -0.055 0.000 0.829 152 S HN 0.103 nan 8.310 nan 0.000 0.467 153 K N 0.961 121.281 120.400 -0.132 0.000 2.025 153 K HA 0.156 4.472 4.320 -0.008 0.000 0.207 153 K C 2.146 178.751 176.600 0.008 0.000 1.049 153 K CA 0.919 57.176 56.287 -0.051 0.000 0.933 153 K CB -1.070 31.264 32.500 -0.277 0.000 0.714 153 K HN 0.433 nan 8.250 nan 0.000 0.438 154 L N 1.152 122.336 121.223 -0.066 0.000 2.056 154 L HA -0.054 4.282 4.340 -0.008 0.000 0.207 154 L C 2.167 179.011 176.870 -0.044 0.000 1.078 154 L CA 1.517 56.317 54.840 -0.067 0.000 0.749 154 L CB -0.464 41.543 42.059 -0.086 0.000 0.901 154 L HN 0.121 nan 8.230 nan 0.000 0.433 155 M N -1.824 117.766 119.600 -0.017 0.000 2.108 155 M HA -0.222 4.253 4.480 -0.008 0.000 0.261 155 M C 2.090 178.351 176.300 -0.065 0.000 1.066 155 M CA 1.747 57.033 55.300 -0.024 0.000 1.107 155 M CB -0.437 32.179 32.600 0.027 0.000 1.356 155 M HN 0.154 nan 8.290 nan 0.000 0.406 156 V N 0.297 120.169 119.914 -0.069 0.000 2.343 156 V HA -0.253 3.863 4.120 -0.008 0.000 0.247 156 V C 2.124 178.077 176.094 -0.236 0.000 1.051 156 V CA 1.854 64.028 62.300 -0.209 0.000 1.036 156 V CB -0.746 30.867 31.823 -0.349 0.000 0.654 156 V HN 0.477 nan 8.190 nan 0.000 0.451 157 E N -0.285 119.857 120.200 -0.096 0.000 2.085 157 E HA -0.292 4.053 4.350 -0.008 0.000 0.194 157 E C 2.338 178.877 176.600 -0.101 0.000 0.994 157 E CA 1.530 57.895 56.400 -0.058 0.000 0.801 157 E CB -0.142 29.550 29.700 -0.013 0.000 0.743 157 E HN 0.687 nan 8.360 nan 0.000 0.453 158 Q N 0.251 119.990 119.800 -0.102 0.000 2.079 158 Q HA -0.123 4.212 4.340 -0.008 0.000 0.200 158 Q C 2.320 178.240 176.000 -0.134 0.000 0.974 158 Q CA 0.980 56.720 55.803 -0.106 0.000 0.840 158 Q CB -0.063 28.620 28.738 -0.090 0.000 0.898 158 Q HN 0.318 nan 8.270 nan 0.000 0.430 159 I N 0.633 121.110 120.570 -0.156 0.000 2.179 159 I HA -0.311 3.854 4.170 -0.008 0.000 0.242 159 I C 2.147 178.120 176.117 -0.239 0.000 1.088 159 I CA 1.131 62.317 61.300 -0.190 0.000 1.357 159 I CB -0.214 37.666 38.000 -0.199 0.000 1.051 159 I HN 0.210 nan 8.210 nan 0.000 0.409 160 L N -0.126 120.946 121.223 -0.252 0.000 2.083 160 L HA -0.213 4.123 4.340 -0.008 0.000 0.209 160 L C 2.605 179.346 176.870 -0.215 0.000 1.083 160 L CA 1.535 56.214 54.840 -0.268 0.000 0.752 160 L CB -0.877 41.064 42.059 -0.197 0.000 0.899 160 L HN 0.263 nan 8.230 nan 0.000 0.433 161 T N -1.100 113.359 114.554 -0.160 0.000 2.746 161 T HA -0.172 4.173 4.350 -0.008 0.000 0.267 161 T C 1.446 176.054 174.700 -0.152 0.000 1.039 161 T CA 1.434 63.454 62.100 -0.134 0.000 1.142 161 T CB -0.211 68.594 68.868 -0.105 0.000 0.866 161 T HN 0.300 nan 8.240 nan 0.000 0.444 162 D N 0.866 121.167 120.400 -0.165 0.000 2.144 162 D HA -0.023 4.612 4.640 -0.008 0.000 0.200 162 D C 2.036 178.207 176.300 -0.215 0.000 0.978 162 D CA 0.484 54.385 54.000 -0.166 0.000 0.833 162 D CB -0.430 40.278 40.800 -0.153 0.000 0.961 162 D HN 0.197 nan 8.370 nan 0.000 0.470 163 L N 0.896 121.943 121.223 -0.294 0.000 2.046 163 L HA -0.157 4.178 4.340 -0.008 0.000 0.208 163 L C 2.093 178.701 176.870 -0.436 0.000 1.077 163 L CA 1.736 56.319 54.840 -0.428 0.000 0.747 163 L CB -0.594 41.091 42.059 -0.625 0.000 0.896 163 L HN -0.085 nan 8.230 nan 0.000 0.432 164 Q N 0.112 119.715 119.800 -0.330 0.000 2.084 164 Q HA -0.280 4.056 4.340 -0.008 0.000 0.202 164 Q C 2.358 178.274 176.000 -0.139 0.000 0.978 164 Q CA 1.974 57.654 55.803 -0.205 0.000 0.844 164 Q CB -0.115 28.563 28.738 -0.100 0.000 0.898 164 Q HN 0.606 nan 8.270 nan 0.000 0.426 165 K N -0.423 119.895 120.400 -0.137 0.000 2.097 165 K HA -0.101 4.215 4.320 -0.008 0.000 0.206 165 K C 1.870 178.411 176.600 -0.097 0.000 1.049 165 K CA 1.257 57.485 56.287 -0.098 0.000 0.933 165 K CB -0.104 32.339 32.500 -0.094 0.000 0.717 165 K HN 0.204 nan 8.250 nan 0.000 0.442 166 A N -0.126 122.611 122.820 -0.139 0.000 2.016 166 A HA -0.028 4.287 4.320 -0.008 0.000 0.217 166 A C 0.639 178.153 177.584 -0.115 0.000 1.162 166 A CA 0.877 52.837 52.037 -0.128 0.000 0.662 166 A CB 0.224 19.128 19.000 -0.159 0.000 0.812 166 A HN 0.237 nan 8.150 nan 0.000 0.450 167 Q N -0.717 118.995 119.800 -0.146 0.000 3.122 167 Q HA 0.186 4.522 4.340 -0.008 0.000 0.282 167 Q C -2.378 173.651 176.000 0.048 0.000 0.947 167 Q CA -1.559 54.207 55.803 -0.061 0.000 0.812 167 Q CB 1.314 29.929 28.738 -0.206 0.000 1.333 167 Q HN 0.388 nan 8.270 nan 0.000 0.430 168 P HA -0.147 nan 4.420 nan 0.000 0.236 168 P C 0.456 177.829 177.300 0.122 0.000 1.172 168 P CA 1.022 64.159 63.100 0.062 0.000 0.759 168 P CB 0.301 32.016 31.700 0.025 0.000 0.843 169 D N -2.576 117.931 120.400 0.179 0.000 2.347 169 D HA -0.105 4.530 4.640 -0.008 0.000 0.213 169 D C 0.361 176.779 176.300 0.197 0.000 0.985 169 D CA -0.125 53.970 54.000 0.159 0.000 0.879 169 D CB -0.871 39.995 40.800 0.111 0.000 0.919 169 D HN 0.072 nan 8.370 nan 0.000 0.526 170 W N 1.420 122.720 121.300 0.000 0.000 2.158 170 W HA 0.348 5.004 4.660 -0.006 0.000 0.339 170 W C 0.749 177.287 176.519 0.032 0.000 1.294 170 W CA -0.455 56.896 57.345 0.010 0.000 1.231 170 W CB 0.755 30.199 29.460 -0.025 0.000 1.143 170 W HN -0.238 nan 8.180 nan 0.000 0.571 171 S N 4.292 120.126 115.700 0.224 0.000 2.566 171 S HA 0.668 5.134 4.470 -0.008 0.000 0.324 171 S C -0.947 173.833 174.600 0.299 0.000 1.081 171 S CA -0.607 57.748 58.200 0.258 0.000 1.105 171 S CB -0.333 63.023 63.200 0.261 0.000 0.981 171 S HN 0.322 nan 8.310 nan 0.000 0.464 172 I N 4.068 124.780 120.570 0.236 0.000 2.447 172 I HA 0.517 4.682 4.170 -0.008 0.000 0.287 172 I C -0.013 176.256 176.117 0.254 0.000 1.023 172 I CA -0.840 60.644 61.300 0.307 0.000 1.083 172 I CB 1.831 39.993 38.000 0.269 0.000 1.245 172 I HN 0.707 nan 8.210 nan 0.000 0.434 173 A N 7.879 130.879 122.820 0.301 0.000 2.276 173 A HA 0.749 5.065 4.320 -0.008 0.000 0.316 173 A C -0.588 177.120 177.584 0.208 0.000 1.229 173 A CA -0.452 51.745 52.037 0.267 0.000 0.851 173 A CB 0.534 19.664 19.000 0.217 0.000 1.165 173 A HN 0.725 nan 8.150 nan 0.000 0.513 174 L N 4.061 125.385 121.223 0.168 0.000 2.272 174 L HA 0.326 4.662 4.340 -0.008 0.000 0.284 174 L C -0.812 176.107 176.870 0.082 0.000 1.045 174 L CA -0.111 54.816 54.840 0.145 0.000 0.842 174 L CB 0.577 42.700 42.059 0.105 0.000 1.224 174 L HN 0.574 nan 8.230 nan 0.000 0.430 175 L N 4.572 125.800 121.223 0.008 0.000 2.259 175 L HA 0.414 4.749 4.340 -0.008 0.000 0.288 175 L C 0.304 177.160 176.870 -0.023 0.000 1.051 175 L CA -0.397 54.465 54.840 0.036 0.000 0.824 175 L CB 0.625 42.682 42.059 -0.003 0.000 1.206 175 L HN 0.550 nan 8.230 nan 0.000 0.429 176 R N 3.175 123.751 120.500 0.127 0.000 2.210 176 R HA 0.311 4.646 4.340 -0.008 0.000 0.338 176 R C -1.032 175.496 176.300 0.380 0.000 1.062 176 R CA -0.565 55.599 56.100 0.107 0.000 0.902 176 R CB 0.466 30.881 30.300 0.191 0.000 1.050 176 R HN 0.301 nan 8.270 nan 0.000 0.461 177 Y N 2.667 123.032 120.300 0.109 0.000 2.301 177 Y HA 0.176 4.722 4.550 -0.007 0.000 0.325 177 Y C 0.806 176.771 175.900 0.107 0.000 1.203 177 Y CA -1.091 57.136 58.100 0.212 0.000 1.255 177 Y CB 0.135 38.693 38.460 0.164 0.000 1.232 177 Y HN 0.401 nan 8.280 nan 0.000 0.501 178 F N 0.413 120.578 119.950 0.359 0.000 2.480 178 F HA 0.244 4.766 4.527 -0.008 0.000 0.212 178 F C 0.274 176.193 175.800 0.199 0.000 1.113 178 F CA -0.164 58.004 58.000 0.280 0.000 0.970 178 F CB -0.258 38.873 39.000 0.219 0.000 1.177 178 F HN 0.242 nan 8.300 nan 0.000 0.663 179 N N 0.741 119.604 118.700 0.272 0.000 2.776 179 N HA 0.319 5.055 4.740 -0.008 0.000 0.245 179 N C -2.903 172.738 175.510 0.219 0.000 1.121 179 N CA -1.498 51.636 53.050 0.141 0.000 0.852 179 N CB 0.949 39.327 38.487 -0.181 0.000 1.142 179 N HN -0.131 nan 8.380 nan 0.000 0.514 180 P HA 0.105 nan 4.420 nan 0.000 0.276 180 P C -0.384 177.070 177.300 0.257 0.000 1.243 180 P CA -0.283 62.921 63.100 0.174 0.000 0.768 180 P CB 0.925 32.658 31.700 0.054 0.000 0.856 181 V N 0.143 120.168 119.914 0.186 0.000 3.182 181 V HA 1.004 5.120 4.120 -0.008 0.000 0.308 181 V C 0.086 176.149 176.094 -0.051 0.000 1.240 181 V CA -0.335 62.063 62.300 0.162 0.000 1.063 181 V CB 1.279 33.199 31.823 0.162 0.000 1.076 181 V HN 0.915 nan 8.190 nan 0.000 0.446 182 G N -0.572 108.185 108.800 -0.072 0.000 2.566 182 G HA2 0.541 4.496 3.960 -0.008 0.000 0.599 182 G HA3 0.541 4.496 3.960 -0.008 0.000 0.599 182 G C -0.419 174.390 174.900 -0.152 0.000 1.292 182 G CA -0.152 44.743 45.100 -0.342 0.000 0.922 182 G HN 2.787 nan 8.290 nan 0.000 0.514 183 A N -1.241 121.515 122.820 -0.106 0.000 2.610 183 A HA 0.744 5.060 4.320 -0.008 0.000 0.291 183 A C -0.315 177.463 177.584 0.323 0.000 1.086 183 A CA 0.249 52.356 52.037 0.116 0.000 0.677 183 A CB 1.101 20.186 19.000 0.143 0.000 1.278 183 A HN 1.899 nan 8.150 nan 0.000 0.414 184 H N 1.778 121.074 119.070 0.377 0.000 2.972 184 H HA 0.083 4.634 4.556 -0.008 0.000 0.343 184 H C -1.394 174.086 175.328 0.255 0.000 1.054 184 H CA -0.065 56.162 56.048 0.299 0.000 1.412 184 H CB 1.286 31.130 29.762 0.138 0.000 1.385 184 H HN 0.340 nan 8.280 nan 0.000 0.600 185 P HA -0.174 nan 4.420 nan 0.000 0.221 185 P C 1.398 178.866 177.300 0.280 0.000 1.145 185 P CA 1.540 64.675 63.100 0.058 0.000 0.795 185 P CB 0.004 31.638 31.700 -0.111 0.000 0.775 186 S N -0.958 115.019 115.700 0.462 0.000 2.442 186 S HA 0.045 4.511 4.470 -0.008 0.000 0.236 186 S C 1.859 176.657 174.600 0.331 0.000 1.007 186 S CA 1.054 59.516 58.200 0.436 0.000 0.965 186 S CB -1.710 61.753 63.200 0.438 0.000 0.773 186 S HN 0.341 nan 8.310 nan 0.000 0.504 187 G N 0.852 109.851 108.800 0.332 0.000 2.162 187 G HA2 -0.228 3.728 3.960 -0.008 0.000 0.260 187 G HA3 -0.228 3.728 3.960 -0.008 0.000 0.260 187 G C 0.279 175.343 174.900 0.272 0.000 0.976 187 G CA 0.460 45.602 45.100 0.070 0.000 0.655 187 G HN 0.570 nan 8.290 nan 0.000 0.533 188 D N -0.500 120.047 120.400 0.245 0.000 2.398 188 D HA 0.325 4.960 4.640 -0.008 0.000 0.210 188 D C 0.932 177.202 176.300 -0.051 0.000 1.094 188 D CA 0.321 54.421 54.000 0.166 0.000 0.839 188 D CB 0.320 41.184 40.800 0.106 0.000 0.963 188 D HN 0.477 nan 8.370 nan 0.000 0.506 189 M N 0.045 119.527 119.600 -0.197 0.000 2.378 189 M HA 0.531 5.006 4.480 -0.008 0.000 0.289 189 M C -0.693 175.059 176.300 -0.913 0.000 1.136 189 M CA -0.417 54.544 55.300 -0.565 0.000 0.917 189 M CB 2.708 35.037 32.600 -0.452 0.000 1.669 189 M HN 0.048 nan 8.290 nan 0.000 0.461 190 G N 1.559 109.429 108.800 -1.550 0.000 2.490 190 G HA2 0.229 4.184 3.960 -0.008 0.000 0.308 190 G HA3 0.229 4.184 3.960 -0.008 0.000 0.308 190 G C -1.951 172.582 174.900 -0.611 0.000 1.286 190 G CA -0.693 43.619 45.100 -1.313 0.000 0.825 190 G HN 0.642 nan 8.290 nan 0.000 0.479 191 E N 0.057 119.983 120.200 -0.457 0.000 2.290 191 E HA 0.299 4.645 4.350 -0.008 0.000 0.277 191 E C -1.087 175.583 176.600 0.117 0.000 1.035 191 E CA -0.140 55.988 56.400 -0.453 0.000 0.873 191 E CB 0.888 29.985 29.700 -1.005 0.000 1.029 191 E HN 0.288 nan 8.360 nan 0.000 0.419 192 D N 6.375 126.891 120.400 0.193 0.000 2.634 192 D HA 0.255 4.890 4.640 -0.008 0.000 0.318 192 D C -2.388 174.007 176.300 0.159 0.000 1.226 192 D CA -1.973 52.206 54.000 0.300 0.000 0.899 192 D CB 0.604 41.706 40.800 0.503 0.000 1.025 192 D HN 0.247 nan 8.370 nan 0.000 0.501 193 P HA 0.149 nan 4.420 nan 0.000 0.271 193 P C -0.465 176.873 177.300 0.063 0.000 1.218 193 P CA -0.324 62.813 63.100 0.061 0.000 0.780 193 P CB 0.882 32.605 31.700 0.037 0.000 0.901 194 Q N 0.918 120.755 119.800 0.061 0.000 2.256 194 Q HA 0.529 4.864 4.340 -0.008 0.000 0.257 194 Q C 0.966 176.994 176.000 0.047 0.000 0.936 194 Q CA 0.016 55.850 55.803 0.053 0.000 0.903 194 Q CB 1.538 30.310 28.738 0.056 0.000 1.263 194 Q HN 0.893 nan 8.270 nan 0.000 0.440 195 G N 1.856 110.678 108.800 0.037 0.000 2.562 195 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.250 195 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.250 195 G C -0.235 174.691 174.900 0.043 0.000 1.269 195 G CA -0.584 44.539 45.100 0.039 0.000 0.919 195 G HN 0.596 nan 8.290 nan 0.000 0.574 196 I N 3.138 123.749 120.570 0.068 0.000 2.517 196 I HA 0.239 4.404 4.170 -0.008 0.000 0.285 196 I C -1.568 174.624 176.117 0.126 0.000 1.106 196 I CA -1.248 60.115 61.300 0.106 0.000 1.402 196 I CB 0.731 38.825 38.000 0.157 0.000 1.399 196 I HN 0.248 nan 8.210 nan 0.000 0.535 197 P HA 0.186 nan 4.420 nan 0.000 0.276 197 P C -0.460 176.964 177.300 0.206 0.000 1.230 197 P CA -0.194 62.990 63.100 0.140 0.000 0.776 197 P CB 0.666 32.426 31.700 0.100 0.000 0.888 198 N N 0.979 119.763 118.700 0.139 0.000 2.376 198 N HA -0.037 4.698 4.740 -0.008 0.000 0.177 198 N C 0.111 175.708 175.510 0.144 0.000 1.024 198 N CA 0.385 53.516 53.050 0.135 0.000 0.893 198 N CB -0.198 38.336 38.487 0.079 0.000 0.980 198 N HN 0.471 nan 8.380 nan 0.000 0.439 199 N N 0.375 119.151 118.700 0.127 0.000 2.513 199 N HA 0.113 4.848 4.740 -0.008 0.000 0.274 199 N C 0.634 176.217 175.510 0.122 0.000 1.189 199 N CA -0.540 52.587 53.050 0.128 0.000 0.975 199 N CB 1.295 39.854 38.487 0.119 0.000 1.157 199 N HN -0.032 nan 8.380 nan 0.000 0.465 200 L N 1.752 123.038 121.223 0.105 0.000 1.970 200 L HA -0.147 4.188 4.340 -0.008 0.000 0.212 200 L C 1.972 178.847 176.870 0.008 0.000 1.071 200 L CA 1.830 56.688 54.840 0.031 0.000 0.751 200 L CB -0.573 41.507 42.059 0.036 0.000 0.889 200 L HN 0.726 nan 8.230 nan 0.000 0.432 201 M N 0.016 119.628 119.600 0.021 0.000 2.082 201 M HA -0.127 4.348 4.480 -0.008 0.000 0.258 201 M C -0.764 175.513 176.300 -0.038 0.000 1.071 201 M CA 2.526 57.819 55.300 -0.011 0.000 1.103 201 M CB -1.406 31.233 32.600 0.064 0.000 1.307 201 M HN 0.178 nan 8.290 nan 0.000 0.409 202 P HA -0.198 nan 4.420 nan 0.000 0.218 202 P C 1.338 178.612 177.300 -0.043 0.000 1.148 202 P CA 1.540 64.641 63.100 0.001 0.000 0.822 202 P CB -0.483 31.224 31.700 0.012 0.000 0.784 203 Y N 0.644 120.888 120.300 -0.093 0.000 2.163 203 Y HA -0.141 4.404 4.550 -0.007 0.000 0.288 203 Y C 2.508 178.298 175.900 -0.183 0.000 1.136 203 Y CA 1.388 59.426 58.100 -0.104 0.000 1.147 203 Y CB -0.943 37.464 38.460 -0.088 0.000 0.987 203 Y HN -0.251 nan 8.280 nan 0.000 0.509 204 I N -0.297 120.220 120.570 -0.088 0.000 2.208 204 I HA -0.385 3.780 4.170 -0.008 0.000 0.245 204 I C 2.596 178.354 176.117 -0.598 0.000 1.097 204 I CA 1.322 62.413 61.300 -0.347 0.000 1.363 204 I CB -0.682 36.981 38.000 -0.561 0.000 1.051 204 I HN 0.326 nan 8.210 nan 0.000 0.413 205 A N -0.068 122.391 122.820 -0.603 0.000 1.940 205 A HA -0.262 4.053 4.320 -0.008 0.000 0.219 205 A C 2.217 179.750 177.584 -0.085 0.000 1.176 205 A CA 1.577 53.415 52.037 -0.332 0.000 0.631 205 A CB -0.547 18.466 19.000 0.021 0.000 0.814 205 A HN 0.510 nan 8.150 nan 0.000 0.446 206 Q N -0.706 118.985 119.800 -0.182 0.000 2.230 206 Q HA -0.037 4.298 4.340 -0.008 0.000 0.202 206 Q C 2.041 177.931 176.000 -0.183 0.000 0.963 206 Q CA 1.165 56.859 55.803 -0.182 0.000 0.866 206 Q CB -0.155 28.416 28.738 -0.279 0.000 0.931 206 Q HN 0.526 nan 8.270 nan 0.000 0.452 207 V N 0.784 120.561 119.914 -0.229 0.000 2.323 207 V HA -0.226 3.889 4.120 -0.008 0.000 0.244 207 V C 2.269 178.322 176.094 -0.069 0.000 1.041 207 V CA 1.786 64.002 62.300 -0.140 0.000 1.025 207 V CB -0.823 30.945 31.823 -0.092 0.000 0.656 207 V HN 0.356 nan 8.190 nan 0.000 0.451 208 A N -0.582 122.192 122.820 -0.077 0.000 1.908 208 A HA -0.188 4.127 4.320 -0.008 0.000 0.218 208 A C 2.365 180.048 177.584 0.165 0.000 1.181 208 A CA 2.054 54.083 52.037 -0.015 0.000 0.627 208 A CB -0.759 18.217 19.000 -0.041 0.000 0.818 208 A HN 0.330 nan 8.150 nan 0.000 0.445 209 V N -0.808 119.273 119.914 0.278 0.000 3.305 209 V HA 0.211 4.327 4.120 -0.008 0.000 0.269 209 V C 1.644 177.805 176.094 0.110 0.000 1.157 209 V CA 1.706 64.172 62.300 0.277 0.000 1.157 209 V CB -0.409 31.511 31.823 0.161 0.000 0.772 209 V HN 1.271 nan 8.190 nan 0.000 0.498 210 G N 0.270 109.101 108.800 0.052 0.000 2.176 210 G HA2 -0.355 3.601 3.960 -0.008 0.000 0.232 210 G HA3 -0.355 3.601 3.960 -0.008 0.000 0.232 210 G C 0.947 175.836 174.900 -0.018 0.000 0.986 210 G CA 0.626 45.735 45.100 0.014 0.000 0.643 210 G HN 0.515 nan 8.290 nan 0.000 0.522 211 R N 0.339 120.814 120.500 -0.041 0.000 2.115 211 R HA 0.200 4.536 4.340 -0.008 0.000 0.226 211 R C 1.308 177.563 176.300 -0.076 0.000 1.100 211 R CA 1.078 57.140 56.100 -0.062 0.000 0.980 211 R CB -0.002 30.247 30.300 -0.085 0.000 0.875 211 R HN 0.465 nan 8.270 nan 0.000 0.445 212 R N -0.328 120.109 120.500 -0.104 0.000 2.832 212 R HA 0.140 4.475 4.340 -0.008 0.000 0.271 212 R C -0.296 175.985 176.300 -0.032 0.000 0.996 212 R CA -0.511 55.530 56.100 -0.098 0.000 0.977 212 R CB 1.396 31.536 30.300 -0.266 0.000 1.168 212 R HN 0.015 nan 8.270 nan 0.000 0.482 213 D N 0.296 120.708 120.400 0.020 0.000 2.087 213 D HA -0.062 4.574 4.640 -0.008 0.000 0.201 213 D C -0.115 176.221 176.300 0.061 0.000 0.980 213 D CA 1.347 55.365 54.000 0.031 0.000 0.849 213 D CB 0.347 41.164 40.800 0.028 0.000 1.001 213 D HN 0.259 nan 8.370 nan 0.000 0.452 214 S N -1.142 114.645 115.700 0.146 0.000 2.536 214 S HA 0.454 4.919 4.470 -0.008 0.000 0.271 214 S C -1.524 173.265 174.600 0.315 0.000 1.134 214 S CA -0.946 57.381 58.200 0.211 0.000 0.897 214 S CB 0.841 64.188 63.200 0.246 0.000 1.094 214 S HN 0.251 nan 8.310 nan 0.000 0.473 215 L N 4.815 126.154 121.223 0.193 0.000 2.360 215 L HA 0.738 5.074 4.340 -0.008 0.000 0.276 215 L C 0.161 176.803 176.870 -0.380 0.000 1.121 215 L CA 0.235 55.078 54.840 0.005 0.000 0.845 215 L CB 0.551 42.573 42.059 -0.061 0.000 1.143 215 L HN 0.737 nan 8.230 nan 0.000 0.452 216 A N 7.075 129.526 122.820 -0.616 0.000 2.302 216 A HA 0.502 4.818 4.320 -0.008 0.000 0.295 216 A C -0.124 176.911 177.584 -0.914 0.000 1.235 216 A CA -0.449 51.057 52.037 -0.885 0.000 0.876 216 A CB -0.350 18.433 19.000 -0.361 0.000 1.133 216 A HN 0.751 nan 8.150 nan 0.000 0.533 217 I N 3.349 123.508 120.570 -0.685 0.000 2.312 217 I HA 0.142 4.307 4.170 -0.008 0.000 0.291 217 I C -0.700 175.327 176.117 -0.149 0.000 1.031 217 I CA -0.336 60.678 61.300 -0.478 0.000 1.293 217 I CB 0.590 38.383 38.000 -0.346 0.000 1.403 217 I HN 0.519 nan 8.210 nan 0.000 0.484 218 F N 5.420 125.379 119.950 0.015 0.000 2.613 218 F HA 0.399 4.921 4.527 -0.007 0.000 0.341 218 F C 1.195 177.102 175.800 0.177 0.000 1.288 218 F CA -0.644 57.404 58.000 0.080 0.000 1.103 218 F CB -0.969 38.072 39.000 0.068 0.000 1.423 218 F HN 0.647 nan 8.300 nan 0.000 0.651 219 G N 3.084 112.063 108.800 0.299 0.000 3.039 219 G HA2 -0.125 3.830 3.960 -0.008 0.000 0.686 219 G HA3 -0.125 3.830 3.960 -0.008 0.000 0.686 219 G C -0.171 174.797 174.900 0.114 0.000 1.066 219 G CA -0.541 44.627 45.100 0.113 0.000 0.774 219 G HN 0.794 nan 8.290 nan 0.000 0.591 220 N N 0.134 118.788 118.700 -0.077 0.000 2.240 220 N HA 0.168 4.904 4.740 -0.008 0.000 0.240 220 N C 0.465 175.861 175.510 -0.190 0.000 1.277 220 N CA 0.630 53.571 53.050 -0.181 0.000 0.873 220 N CB 0.736 38.800 38.487 -0.705 0.000 1.222 220 N HN 0.633 nan 8.380 nan 0.000 0.507 221 D N -1.088 119.174 120.400 -0.229 0.000 2.571 221 D HA 0.092 4.728 4.640 -0.008 0.000 0.239 221 D C -0.405 175.802 176.300 -0.156 0.000 1.267 221 D CA -0.540 53.347 54.000 -0.189 0.000 0.823 221 D CB -0.605 40.085 40.800 -0.184 0.000 1.056 221 D HN 0.030 nan 8.370 nan 0.000 0.494 222 Y N 1.336 121.646 120.300 0.017 0.000 2.330 222 Y HA 0.297 4.842 4.550 -0.008 0.000 0.341 222 Y C -1.406 174.513 175.900 0.032 0.000 1.278 222 Y CA -1.878 56.244 58.100 0.037 0.000 1.453 222 Y CB 0.301 38.794 38.460 0.056 0.000 1.342 222 Y HN -0.118 nan 8.280 nan 0.000 0.590 223 P HA 0.084 nan 4.420 nan 0.000 0.218 223 P C -0.681 176.700 177.300 0.134 0.000 1.793 223 P CA -0.084 63.105 63.100 0.147 0.000 0.941 223 P CB -0.560 31.216 31.700 0.127 0.000 1.919 224 T N -4.161 110.476 114.554 0.138 0.000 2.940 224 T HA 0.279 4.624 4.350 -0.008 0.000 0.288 224 T C 1.170 175.917 174.700 0.077 0.000 1.045 224 T CA -0.755 61.410 62.100 0.109 0.000 1.018 224 T CB 2.099 71.034 68.868 0.112 0.000 1.151 224 T HN 0.035 nan 8.240 nan 0.000 0.529 225 E N 0.357 120.592 120.200 0.058 0.000 2.130 225 E HA -0.239 4.106 4.350 -0.008 0.000 0.196 225 E C 0.973 177.593 176.600 0.033 0.000 0.998 225 E CA 2.062 58.484 56.400 0.038 0.000 0.806 225 E CB -0.058 29.655 29.700 0.021 0.000 0.738 225 E HN 0.817 nan 8.360 nan 0.000 0.459 226 D N -2.376 118.047 120.400 0.039 0.000 2.433 226 D HA 0.133 4.769 4.640 -0.008 0.000 0.211 226 D C 1.124 177.443 176.300 0.032 0.000 1.114 226 D CA 0.603 54.622 54.000 0.032 0.000 0.837 226 D CB 0.617 41.438 40.800 0.034 0.000 0.984 226 D HN 0.292 nan 8.370 nan 0.000 0.505 227 G N 0.145 108.982 108.800 0.061 0.000 2.199 227 G HA2 -0.269 3.687 3.960 -0.008 0.000 0.254 227 G HA3 -0.269 3.687 3.960 -0.008 0.000 0.254 227 G C 0.520 175.522 174.900 0.169 0.000 0.982 227 G CA 0.678 45.823 45.100 0.075 0.000 0.632 227 G HN 0.870 nan 8.290 nan 0.000 0.529 228 T N -1.132 113.525 114.554 0.172 0.000 2.944 228 T HA 0.702 5.047 4.350 -0.008 0.000 0.284 228 T C 0.950 175.760 174.700 0.185 0.000 1.010 228 T CA 0.342 62.581 62.100 0.233 0.000 1.025 228 T CB 1.887 70.855 68.868 0.166 0.000 1.079 228 T HN 1.514 nan 8.240 nan 0.000 0.516 229 G N 0.108 108.991 108.800 0.138 0.000 2.491 229 G HA2 0.477 4.433 3.960 -0.008 0.000 0.238 229 G HA3 0.477 4.433 3.960 -0.008 0.000 0.238 229 G C -0.686 174.205 174.900 -0.014 0.000 1.277 229 G CA -0.518 44.544 45.100 -0.063 0.000 0.851 229 G HN 0.794 nan 8.290 nan 0.000 0.573 230 V N 3.726 123.606 119.914 -0.056 0.000 2.555 230 V HA 0.666 4.782 4.120 -0.008 0.000 0.302 230 V C -0.058 175.961 176.094 -0.125 0.000 1.038 230 V CA -0.796 61.498 62.300 -0.009 0.000 0.887 230 V CB 1.595 33.455 31.823 0.061 0.000 0.991 230 V HN 0.805 nan 8.190 nan 0.000 0.434 231 R N 1.657 122.083 120.500 -0.123 0.000 2.817 231 R HA 0.442 4.778 4.340 -0.008 0.000 0.268 231 R C -1.342 174.756 176.300 -0.337 0.000 1.027 231 R CA -0.884 54.975 56.100 -0.402 0.000 0.928 231 R CB 1.664 31.561 30.300 -0.672 0.000 1.228 231 R HN 0.681 nan 8.270 nan 0.000 0.469 232 D N 1.473 121.692 120.400 -0.302 0.000 2.443 232 D HA 0.205 4.841 4.640 -0.008 0.000 0.221 232 D C -0.873 175.289 176.300 -0.231 0.000 1.097 232 D CA -0.206 53.715 54.000 -0.132 0.000 0.865 232 D CB 0.166 40.966 40.800 -0.000 0.000 1.034 232 D HN 0.215 nan 8.370 nan 0.000 0.511 233 Y N 2.824 123.174 120.300 0.082 0.000 2.313 233 Y HA 0.388 4.934 4.550 -0.007 0.000 0.332 233 Y C 0.623 176.587 175.900 0.106 0.000 1.071 233 Y CA -0.618 57.541 58.100 0.098 0.000 1.169 233 Y CB 1.375 39.872 38.460 0.061 0.000 1.192 233 Y HN 0.292 nan 8.280 nan 0.000 0.487 234 I N 3.049 123.771 120.570 0.253 0.000 2.545 234 I HA 0.282 4.447 4.170 -0.008 0.000 0.292 234 I C -0.728 175.504 176.117 0.192 0.000 1.040 234 I CA -0.884 60.547 61.300 0.218 0.000 1.068 234 I CB 1.140 39.276 38.000 0.227 0.000 1.251 234 I HN 0.626 nan 8.210 nan 0.000 0.424 235 H N 6.521 125.653 119.070 0.105 0.000 2.929 235 H HA 0.040 4.591 4.556 -0.008 0.000 0.317 235 H C 0.885 176.210 175.328 -0.005 0.000 1.031 235 H CA 0.762 56.844 56.048 0.057 0.000 1.466 235 H CB 1.954 31.738 29.762 0.037 0.000 1.482 235 H HN 0.673 nan 8.280 nan 0.000 0.561 236 V N 6.437 126.258 119.914 -0.155 0.000 2.546 236 V HA -0.297 3.818 4.120 -0.008 0.000 0.254 236 V C 2.099 178.160 176.094 -0.055 0.000 1.076 236 V CA 1.790 63.923 62.300 -0.278 0.000 1.087 236 V CB -0.344 31.024 31.823 -0.760 0.000 0.674 236 V HN 0.713 nan 8.190 nan 0.000 0.470 237 M N -1.035 118.763 119.600 0.329 0.000 2.175 237 M HA -0.091 4.384 4.480 -0.008 0.000 0.264 237 M C 1.936 178.328 176.300 0.155 0.000 1.063 237 M CA 1.643 57.058 55.300 0.193 0.000 1.119 237 M CB -1.274 31.370 32.600 0.073 0.000 1.377 237 M HN 0.378 nan 8.290 nan 0.000 0.415 238 D N 0.492 121.016 120.400 0.205 0.000 2.117 238 D HA -0.095 4.540 4.640 -0.008 0.000 0.198 238 D C 2.063 178.617 176.300 0.424 0.000 0.982 238 D CA 0.821 55.005 54.000 0.307 0.000 0.828 238 D CB -0.167 40.803 40.800 0.284 0.000 0.967 238 D HN 0.167 nan 8.370 nan 0.000 0.464 239 L N 1.241 122.605 121.223 0.236 0.000 2.012 239 L HA -0.128 4.208 4.340 -0.008 0.000 0.210 239 L C 2.222 179.157 176.870 0.109 0.000 1.073 239 L CA 1.868 56.763 54.840 0.091 0.000 0.748 239 L CB -0.915 41.080 42.059 -0.107 0.000 0.891 239 L HN -0.039 nan 8.230 nan 0.000 0.431 240 A N -0.759 122.077 122.820 0.025 0.000 1.892 240 A HA -0.267 4.049 4.320 -0.008 0.000 0.218 240 A C 2.022 179.683 177.584 0.128 0.000 1.188 240 A CA 2.100 54.150 52.037 0.022 0.000 0.631 240 A CB -0.978 18.030 19.000 0.014 0.000 0.822 240 A HN 0.549 nan 8.150 nan 0.000 0.447 241 D N -0.446 120.057 120.400 0.171 0.000 2.144 241 D HA -0.089 4.547 4.640 -0.008 0.000 0.199 241 D C 2.073 178.448 176.300 0.126 0.000 0.984 241 D CA 1.439 55.559 54.000 0.201 0.000 0.834 241 D CB -0.811 40.155 40.800 0.277 0.000 0.955 241 D HN 0.456 nan 8.370 nan 0.000 0.465 242 G N -0.082 108.684 108.800 -0.057 0.000 2.442 242 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.219 242 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.219 242 G C 1.328 175.970 174.900 -0.431 0.000 1.141 242 G CA 0.978 45.583 45.100 -0.825 0.000 0.763 242 G HN 0.348 nan 8.290 nan 0.000 0.554 243 H N -0.356 118.576 119.070 -0.230 0.000 2.357 243 H HA 0.040 4.591 4.556 -0.008 0.000 0.301 243 H C 2.764 178.034 175.328 -0.098 0.000 1.082 243 H CA 1.080 57.053 56.048 -0.125 0.000 1.342 243 H CB -0.260 29.505 29.762 0.004 0.000 1.389 243 H HN 0.206 nan 8.280 nan 0.000 0.511 244 V N -0.066 119.894 119.914 0.076 0.000 2.295 244 V HA -0.235 3.880 4.120 -0.008 0.000 0.246 244 V C 2.396 178.484 176.094 -0.010 0.000 1.049 244 V CA 1.586 63.905 62.300 0.032 0.000 1.024 244 V CB -0.677 31.199 31.823 0.088 0.000 0.648 244 V HN 0.252 nan 8.190 nan 0.000 0.447 245 V N 0.424 120.329 119.914 -0.015 0.000 2.295 245 V HA -0.272 3.843 4.120 -0.008 0.000 0.246 245 V C 2.752 178.786 176.094 -0.100 0.000 1.049 245 V CA 2.119 64.401 62.300 -0.030 0.000 1.024 245 V CB -1.265 30.561 31.823 0.004 0.000 0.648 245 V HN 0.557 nan 8.190 nan 0.000 0.447 246 A N -0.442 122.269 122.820 -0.182 0.000 1.883 246 A HA -0.291 4.024 4.320 -0.008 0.000 0.217 246 A C 2.315 179.827 177.584 -0.120 0.000 1.186 246 A CA 2.469 54.387 52.037 -0.199 0.000 0.624 246 A CB -0.566 18.273 19.000 -0.268 0.000 0.822 246 A HN 0.521 nan 8.150 nan 0.000 0.444 247 M N -0.607 118.928 119.600 -0.108 0.000 2.080 247 M HA -0.215 4.261 4.480 -0.008 0.000 0.260 247 M C 1.935 178.183 176.300 -0.087 0.000 1.068 247 M CA 2.302 57.543 55.300 -0.099 0.000 1.109 247 M CB -0.285 32.234 32.600 -0.134 0.000 1.342 247 M HN 0.554 nan 8.290 nan 0.000 0.405 248 E N -0.076 120.081 120.200 -0.072 0.000 2.072 248 E HA -0.171 4.175 4.350 -0.008 0.000 0.190 248 E C 1.923 178.510 176.600 -0.022 0.000 0.982 248 E CA 1.196 57.583 56.400 -0.023 0.000 0.803 248 E CB 0.074 29.796 29.700 0.036 0.000 0.755 248 E HN 0.535 nan 8.360 nan 0.000 0.453 249 K N 0.148 120.522 120.400 -0.044 0.000 2.243 249 K HA 0.045 4.361 4.320 -0.008 0.000 0.201 249 K C 1.802 178.356 176.600 -0.077 0.000 1.051 249 K CA 0.517 56.773 56.287 -0.051 0.000 0.970 249 K CB 0.279 32.740 32.500 -0.064 0.000 0.755 249 K HN 0.105 nan 8.250 nan 0.000 0.465 250 L N 0.555 121.721 121.223 -0.095 0.000 2.554 250 L HA 0.196 4.532 4.340 -0.008 0.000 0.225 250 L C 0.747 177.597 176.870 -0.033 0.000 1.104 250 L CA -0.522 54.240 54.840 -0.130 0.000 0.866 250 L CB -0.029 41.943 42.059 -0.146 0.000 1.047 250 L HN -0.020 nan 8.230 nan 0.000 0.468 251 A N 1.181 123.989 122.820 -0.021 0.000 2.567 251 A HA 0.019 4.334 4.320 -0.008 0.000 0.240 251 A C 0.854 178.443 177.584 0.008 0.000 1.053 251 A CA 0.237 52.271 52.037 -0.005 0.000 0.755 251 A CB -0.170 18.819 19.000 -0.018 0.000 0.978 251 A HN 0.644 nan 8.150 nan 0.000 0.507 252 N N -0.032 118.677 118.700 0.016 0.000 2.828 252 N HA -0.148 4.588 4.740 -0.008 0.000 0.248 252 N C -0.580 174.963 175.510 0.056 0.000 1.044 252 N CA 1.706 54.770 53.050 0.023 0.000 0.851 252 N CB -1.108 37.383 38.487 0.006 0.000 1.136 252 N HN 0.817 nan 8.380 nan 0.000 0.572 253 K N 1.174 121.628 120.400 0.090 0.000 2.354 253 K HA 0.306 4.622 4.320 -0.008 0.000 0.257 253 K C -2.476 174.291 176.600 0.278 0.000 1.062 253 K CA -1.512 54.852 56.287 0.127 0.000 0.971 253 K CB 1.263 33.788 32.500 0.041 0.000 1.305 253 K HN -0.064 nan 8.250 nan 0.000 0.449 254 P HA 0.039 nan 4.420 nan 0.000 0.265 254 P C 0.094 177.482 177.300 0.148 0.000 1.193 254 P CA 0.274 63.477 63.100 0.171 0.000 0.765 254 P CB 0.904 32.672 31.700 0.113 0.000 0.823 255 G N 0.478 109.266 108.800 -0.020 0.000 2.361 255 G HA2 0.136 4.092 3.960 -0.008 0.000 0.331 255 G HA3 0.136 4.092 3.960 -0.008 0.000 0.331 255 G C -1.816 172.738 174.900 -0.577 0.000 1.324 255 G CA -0.800 44.145 45.100 -0.258 0.000 0.984 255 G HN 0.372 nan 8.290 nan 0.000 0.586 256 V N 2.452 122.082 119.914 -0.473 0.000 2.311 256 V HA 0.451 4.566 4.120 -0.008 0.000 0.275 256 V C -0.540 175.336 176.094 -0.364 0.000 1.022 256 V CA -0.813 61.281 62.300 -0.344 0.000 0.830 256 V CB 0.977 32.707 31.823 -0.155 0.000 1.012 256 V HN 0.668 nan 8.190 nan 0.000 0.452 257 H N 5.817 124.895 119.070 0.015 0.000 2.641 257 H HA 0.488 5.040 4.556 -0.007 0.000 0.295 257 H C -0.308 174.904 175.328 -0.194 0.000 1.070 257 H CA -0.394 55.607 56.048 -0.078 0.000 1.257 257 H CB 1.247 31.086 29.762 0.129 0.000 1.393 257 H HN 0.463 nan 8.280 nan 0.000 0.464 258 I N 4.157 124.542 120.570 -0.308 0.000 2.336 258 I HA 0.231 4.396 4.170 -0.008 0.000 0.292 258 I C -0.777 175.041 176.117 -0.498 0.000 0.991 258 I CA -0.555 60.595 61.300 -0.251 0.000 1.227 258 I CB 0.693 38.610 38.000 -0.137 0.000 1.366 258 I HN 0.365 nan 8.210 nan 0.000 0.466 259 Y N 3.868 124.222 120.300 0.090 0.000 2.433 259 Y HA 0.324 4.870 4.550 -0.007 0.000 0.337 259 Y C -0.056 175.934 175.900 0.150 0.000 1.026 259 Y CA -1.082 57.078 58.100 0.100 0.000 1.037 259 Y CB 1.449 39.928 38.460 0.031 0.000 1.245 259 Y HN 0.458 nan 8.280 nan 0.000 0.443 260 N N 3.249 122.173 118.700 0.374 0.000 2.520 260 N HA 0.365 5.101 4.740 -0.008 0.000 0.273 260 N C -1.101 174.621 175.510 0.354 0.000 1.155 260 N CA -0.071 53.255 53.050 0.460 0.000 0.967 260 N CB 0.965 39.679 38.487 0.379 0.000 1.092 260 N HN 0.578 nan 8.380 nan 0.000 0.457 261 L N 1.890 123.341 121.223 0.380 0.000 2.324 261 L HA 0.613 4.948 4.340 -0.008 0.000 0.274 261 L C 0.719 177.805 176.870 0.360 0.000 1.012 261 L CA -0.558 54.412 54.840 0.217 0.000 0.859 261 L CB 1.167 43.194 42.059 -0.053 0.000 1.224 261 L HN 0.531 nan 8.230 nan 0.000 0.429 262 G N 0.724 109.722 108.800 0.330 0.000 2.645 262 G HA2 0.518 4.473 3.960 -0.008 0.000 0.292 262 G HA3 0.518 4.473 3.960 -0.008 0.000 0.292 262 G C 0.082 175.073 174.900 0.151 0.000 1.415 262 G CA 0.173 45.369 45.100 0.161 0.000 0.785 262 G HN 0.396 nan 8.290 nan 0.000 0.483 263 A N -1.490 121.366 122.820 0.059 0.000 2.072 263 A HA 0.468 4.784 4.320 -0.008 0.000 0.216 263 A C 1.989 179.553 177.584 -0.034 0.000 1.156 263 A CA 1.663 53.705 52.037 0.008 0.000 0.701 263 A CB -0.590 18.416 19.000 0.011 0.000 0.816 263 A HN 2.693 nan 8.150 nan 0.000 0.458 264 G N -2.124 106.657 108.800 -0.031 0.000 2.141 264 G HA2 -0.021 3.934 3.960 -0.008 0.000 0.242 264 G HA3 -0.021 3.934 3.960 -0.008 0.000 0.242 264 G C 0.107 174.976 174.900 -0.053 0.000 0.982 264 G CA 0.485 45.595 45.100 0.017 0.000 0.662 264 G HN 1.642 nan 8.290 nan 0.000 0.527 265 V N -0.812 118.980 119.914 -0.204 0.000 3.147 265 V HA 0.904 5.020 4.120 -0.008 0.000 0.306 265 V C 0.321 176.079 176.094 -0.560 0.000 1.209 265 V CA 0.288 62.252 62.300 -0.560 0.000 1.023 265 V CB 2.144 33.756 31.823 -0.352 0.000 1.059 265 V HN 1.288 nan 8.190 nan 0.000 0.435 266 G N 2.317 110.562 108.800 -0.924 0.000 2.389 266 G HA2 0.675 4.630 3.960 -0.008 0.000 0.328 266 G HA3 0.675 4.630 3.960 -0.008 0.000 0.328 266 G C -1.107 173.645 174.900 -0.247 0.000 1.133 266 G CA -0.631 44.180 45.100 -0.481 0.000 0.891 266 G HN 0.824 nan 8.290 nan 0.000 0.485 267 N N -0.566 118.123 118.700 -0.017 0.000 2.225 267 N HA 0.519 5.255 4.740 -0.008 0.000 0.298 267 N C 0.025 175.606 175.510 0.118 0.000 1.076 267 N CA -0.656 52.428 53.050 0.056 0.000 0.792 267 N CB 2.253 40.812 38.487 0.121 0.000 1.498 267 N HN 0.640 nan 8.380 nan 0.000 0.474 268 S N 0.059 115.784 115.700 0.042 0.000 2.655 268 S HA 0.263 4.729 4.470 -0.008 0.000 0.265 268 S C 1.199 175.811 174.600 0.020 0.000 1.240 268 S CA -0.734 57.493 58.200 0.045 0.000 0.986 268 S CB 0.866 64.079 63.200 0.022 0.000 0.985 268 S HN 0.228 nan 8.310 nan 0.000 0.562 269 V N 1.304 121.224 119.914 0.009 0.000 2.343 269 V HA -0.158 3.958 4.120 -0.008 0.000 0.247 269 V C 2.398 178.401 176.094 -0.151 0.000 1.051 269 V CA 1.939 64.199 62.300 -0.067 0.000 1.036 269 V CB -1.187 30.593 31.823 -0.072 0.000 0.654 269 V HN 0.782 nan 8.190 nan 0.000 0.451 270 L N -0.352 120.796 121.223 -0.125 0.000 2.046 270 L HA -0.176 4.159 4.340 -0.008 0.000 0.208 270 L C 2.413 179.211 176.870 -0.120 0.000 1.077 270 L CA 1.521 56.259 54.840 -0.170 0.000 0.747 270 L CB -0.801 41.204 42.059 -0.091 0.000 0.896 270 L HN 0.327 nan 8.230 nan 0.000 0.432 271 D N -0.174 120.178 120.400 -0.080 0.000 2.123 271 D HA -0.166 4.469 4.640 -0.008 0.000 0.196 271 D C 2.308 178.548 176.300 -0.099 0.000 0.992 271 D CA 1.266 55.223 54.000 -0.072 0.000 0.833 271 D CB -0.217 40.550 40.800 -0.055 0.000 0.954 271 D HN 0.126 nan 8.370 nan 0.000 0.455 272 V N 0.631 120.454 119.914 -0.152 0.000 2.307 272 V HA -0.191 3.924 4.120 -0.008 0.000 0.245 272 V C 2.708 178.744 176.094 -0.096 0.000 1.045 272 V CA 0.922 63.107 62.300 -0.192 0.000 1.024 272 V CB -0.490 31.114 31.823 -0.364 0.000 0.651 272 V HN 0.041 nan 8.190 nan 0.000 0.449 273 V N 0.945 120.777 119.914 -0.136 0.000 2.252 273 V HA -0.362 3.754 4.120 -0.008 0.000 0.249 273 V C 2.143 178.228 176.094 -0.014 0.000 1.056 273 V CA 2.757 64.993 62.300 -0.107 0.000 1.022 273 V CB -1.086 30.580 31.823 -0.263 0.000 0.641 273 V HN 0.662 nan 8.190 nan 0.000 0.445 274 N N 0.239 118.915 118.700 -0.040 0.000 2.104 274 N HA -0.186 4.550 4.740 -0.008 0.000 0.190 274 N C 1.899 177.402 175.510 -0.012 0.000 1.024 274 N CA 1.252 54.295 53.050 -0.011 0.000 0.853 274 N CB -0.344 38.133 38.487 -0.017 0.000 1.008 274 N HN 0.510 nan 8.380 nan 0.000 0.424 275 A N 0.550 123.357 122.820 -0.022 0.000 1.933 275 A HA -0.136 4.180 4.320 -0.008 0.000 0.218 275 A C 1.911 179.469 177.584 -0.043 0.000 1.175 275 A CA 1.002 53.017 52.037 -0.036 0.000 0.628 275 A CB -0.704 18.270 19.000 -0.043 0.000 0.814 275 A HN 0.329 nan 8.150 nan 0.000 0.444 276 F N 0.791 120.676 119.950 -0.108 0.000 2.206 276 F HA -0.062 4.460 4.527 -0.008 0.000 0.298 276 F C 2.633 178.321 175.800 -0.187 0.000 1.090 276 F CA 1.492 59.416 58.000 -0.127 0.000 1.323 276 F CB -0.188 38.743 39.000 -0.115 0.000 1.028 276 F HN 0.188 nan 8.300 nan 0.000 0.492 277 S N 0.101 115.843 115.700 0.070 0.000 2.370 277 S HA -0.262 4.204 4.470 -0.008 0.000 0.226 277 S C 2.038 176.567 174.600 -0.118 0.000 1.033 277 S CA 1.590 59.777 58.200 -0.022 0.000 1.011 277 S CB -0.379 62.824 63.200 0.004 0.000 0.852 277 S HN 0.355 nan 8.310 nan 0.000 0.457 278 K N 1.361 121.700 120.400 -0.103 0.000 2.032 278 K HA -0.102 4.213 4.320 -0.008 0.000 0.209 278 K C 2.211 178.703 176.600 -0.179 0.000 1.048 278 K CA 1.324 57.542 56.287 -0.115 0.000 0.927 278 K CB -0.390 32.059 32.500 -0.083 0.000 0.712 278 K HN 0.291 nan 8.250 nan 0.000 0.441 279 A N 0.730 123.385 122.820 -0.274 0.000 1.902 279 A HA -0.186 4.129 4.320 -0.008 0.000 0.217 279 A C 2.466 179.773 177.584 -0.462 0.000 1.181 279 A CA 1.689 53.523 52.037 -0.337 0.000 0.623 279 A CB -0.987 17.734 19.000 -0.464 0.000 0.818 279 A HN 0.751 nan 8.150 nan 0.000 0.443 280 C N -2.692 116.157 119.300 -0.750 0.000 2.618 280 C HA 0.526 4.982 4.460 -0.008 0.000 0.264 280 C C 1.860 176.571 174.990 -0.465 0.000 1.334 280 C CA 0.223 58.568 59.018 -1.122 0.000 1.731 280 C CB -0.785 25.887 27.740 -1.780 0.000 1.852 280 C HN 1.722 nan 8.230 nan 0.000 0.566 281 G N 1.325 109.965 108.800 -0.267 0.000 2.143 281 G HA2 -0.193 3.763 3.960 -0.008 0.000 0.248 281 G HA3 -0.193 3.763 3.960 -0.008 0.000 0.248 281 G C -0.157 174.680 174.900 -0.105 0.000 0.991 281 G CA 0.641 45.664 45.100 -0.129 0.000 0.689 281 G HN 1.059 nan 8.290 nan 0.000 0.522 282 K N -1.001 119.319 120.400 -0.133 0.000 2.546 282 K HA 0.632 4.947 4.320 -0.008 0.000 0.264 282 K C -3.400 173.157 176.600 -0.072 0.000 0.937 282 K CA -2.131 54.104 56.287 -0.087 0.000 0.833 282 K CB 2.704 35.156 32.500 -0.081 0.000 1.378 282 K HN -0.034 nan 8.250 nan 0.000 0.432 283 P HA 0.031 nan 4.420 nan 0.000 0.271 283 P C -0.096 177.194 177.300 -0.016 0.000 1.226 283 P CA -0.372 62.716 63.100 -0.021 0.000 0.765 283 P CB 0.757 32.441 31.700 -0.026 0.000 0.835 284 V N 4.282 124.209 119.914 0.023 0.000 2.508 284 V HA 0.031 4.146 4.120 -0.008 0.000 0.281 284 V C 1.120 177.247 176.094 0.055 0.000 1.041 284 V CA -0.109 62.208 62.300 0.028 0.000 1.016 284 V CB -0.068 31.776 31.823 0.035 0.000 0.984 284 V HN 0.565 nan 8.190 nan 0.000 0.478 285 N N 4.405 123.108 118.700 0.004 0.000 2.513 285 N HA 0.332 5.067 4.740 -0.008 0.000 0.268 285 N C -0.875 174.663 175.510 0.047 0.000 1.180 285 N CA 0.046 53.073 53.050 -0.039 0.000 0.948 285 N CB 0.384 38.855 38.487 -0.027 0.000 1.083 285 N HN 0.627 nan 8.380 nan 0.000 0.455 286 Y N -0.116 120.144 120.300 -0.067 0.000 2.656 286 Y HA 0.505 5.051 4.550 -0.007 0.000 0.334 286 Y C -1.129 174.682 175.900 -0.147 0.000 1.179 286 Y CA -1.138 56.875 58.100 -0.145 0.000 1.050 286 Y CB 0.922 39.201 38.460 -0.301 0.000 1.308 286 Y HN 0.559 nan 8.280 nan 0.000 0.456 287 H N -0.159 118.858 119.070 -0.089 0.000 2.985 287 H HA 0.560 5.112 4.556 -0.008 0.000 0.360 287 H C -2.072 173.096 175.328 -0.268 0.000 1.221 287 H CA -1.509 54.432 56.048 -0.178 0.000 1.121 287 H CB 1.703 31.423 29.762 -0.070 0.000 1.854 287 H HN 0.599 nan 8.280 nan 0.000 0.551 288 F N 0.901 120.928 119.950 0.128 0.000 2.410 288 F HA 0.604 5.126 4.527 -0.008 0.000 0.348 288 F C 0.759 176.615 175.800 0.093 0.000 1.106 288 F CA 0.105 58.135 58.000 0.050 0.000 1.163 288 F CB 1.391 40.440 39.000 0.082 0.000 1.129 288 F HN 0.809 nan 8.300 nan 0.000 0.516 289 A N 4.511 127.472 122.820 0.235 0.000 2.389 289 A HA 0.907 5.222 4.320 -0.008 0.000 0.293 289 A C -2.727 174.999 177.584 0.236 0.000 1.186 289 A CA -1.991 50.197 52.037 0.252 0.000 0.828 289 A CB 1.003 20.162 19.000 0.265 0.000 1.369 289 A HN 0.439 nan 8.150 nan 0.000 0.446 290 P HA 0.280 nan 4.420 nan 0.000 0.272 290 P C -0.549 176.830 177.300 0.132 0.000 1.240 290 P CA -0.292 62.874 63.100 0.111 0.000 0.791 290 P CB 0.332 32.069 31.700 0.062 0.000 0.978 291 R N 0.698 121.239 120.500 0.069 0.000 2.698 291 R HA 0.071 4.407 4.340 -0.008 0.000 0.266 291 R C 0.853 177.186 176.300 0.056 0.000 1.026 291 R CA 0.154 56.325 56.100 0.118 0.000 1.102 291 R CB 0.143 30.473 30.300 0.049 0.000 0.978 291 R HN 0.454 nan 8.270 nan 0.000 0.436 292 R N 1.897 122.429 120.500 0.055 0.000 2.357 292 R HA -0.002 4.334 4.340 -0.008 0.000 0.296 292 R C -0.245 176.036 176.300 -0.032 0.000 1.052 292 R CA -0.346 55.655 56.100 -0.165 0.000 0.988 292 R CB 0.784 30.909 30.300 -0.292 0.000 1.025 292 R HN 0.513 nan 8.270 nan 0.000 0.469 293 E N 2.250 122.409 120.200 -0.068 0.000 2.558 293 E HA -0.058 4.287 4.350 -0.008 0.000 0.255 293 E C 0.559 177.167 176.600 0.013 0.000 0.968 293 E CA 1.663 58.054 56.400 -0.016 0.000 0.939 293 E CB 0.598 30.279 29.700 -0.031 0.000 0.921 293 E HN 0.971 nan 8.360 nan 0.000 0.477 294 G N 4.206 113.034 108.800 0.046 0.000 2.179 294 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.260 294 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.260 294 G C 0.081 175.034 174.900 0.088 0.000 0.977 294 G CA 0.242 45.376 45.100 0.057 0.000 0.641 294 G HN 0.562 nan 8.290 nan 0.000 0.533 295 D N 0.371 120.840 120.400 0.116 0.000 2.382 295 D HA 0.517 5.153 4.640 -0.008 0.000 0.245 295 D C 1.051 177.429 176.300 0.130 0.000 1.120 295 D CA 0.012 54.097 54.000 0.141 0.000 0.890 295 D CB 0.857 41.759 40.800 0.170 0.000 1.201 295 D HN 0.311 nan 8.370 nan 0.000 0.433 296 L N 3.828 125.130 121.223 0.131 0.000 2.357 296 L HA 0.272 4.608 4.340 -0.008 0.000 0.273 296 L C -1.074 175.723 176.870 -0.123 0.000 1.080 296 L CA -1.536 53.365 54.840 0.102 0.000 0.803 296 L CB 1.283 43.495 42.059 0.256 0.000 1.174 296 L HN 0.299 nan 8.230 nan 0.000 0.443 297 P HA -0.044 nan 4.420 nan 0.000 0.215 297 P C -0.245 176.900 177.300 -0.260 0.000 1.157 297 P CA 0.873 63.628 63.100 -0.575 0.000 0.863 297 P CB 0.327 31.909 31.700 -0.197 0.000 0.787 298 A N -1.321 121.471 122.820 -0.046 0.000 2.547 298 A HA 0.679 4.994 4.320 -0.008 0.000 0.297 298 A C -1.713 175.888 177.584 0.029 0.000 1.056 298 A CA -0.578 51.453 52.037 -0.009 0.000 0.688 298 A CB 0.747 19.807 19.000 0.100 0.000 1.282 298 A HN 0.219 nan 8.150 nan 0.000 0.400 299 Y N -1.891 118.370 120.300 -0.064 0.000 2.604 299 Y HA 0.745 5.291 4.550 -0.007 0.000 0.331 299 Y C -1.310 174.519 175.900 -0.118 0.000 1.158 299 Y CA -1.551 56.309 58.100 -0.401 0.000 1.056 299 Y CB 0.224 38.263 38.460 -0.702 0.000 1.330 299 Y HN 1.410 nan 8.280 nan 0.000 0.457 300 W N 1.105 122.278 121.300 -0.211 0.000 3.025 300 W HA 0.965 5.622 4.660 -0.006 0.000 0.343 300 W C -1.608 174.689 176.519 -0.371 0.000 1.246 300 W CA -1.657 55.551 57.345 -0.228 0.000 1.178 300 W CB 0.963 30.287 29.460 -0.226 0.000 1.463 300 W HN 0.857 nan 8.180 nan 0.000 0.578 301 A N 1.308 123.801 122.820 -0.545 0.000 2.286 301 A HA 0.435 4.751 4.320 -0.008 0.000 0.286 301 A C -0.792 176.668 177.584 -0.207 0.000 1.097 301 A CA -0.275 51.331 52.037 -0.718 0.000 0.821 301 A CB 0.689 18.996 19.000 -1.154 0.000 1.076 301 A HN 0.631 nan 8.150 nan 0.000 0.490 302 D N 1.379 121.683 120.400 -0.160 0.000 2.412 302 D HA 0.471 5.107 4.640 -0.008 0.000 0.224 302 D C 0.318 176.618 176.300 0.000 0.000 1.093 302 D CA 0.131 54.098 54.000 -0.055 0.000 0.850 302 D CB 1.343 42.088 40.800 -0.092 0.000 1.046 302 D HN 0.435 nan 8.370 nan 0.000 0.507 303 A N 3.002 125.849 122.820 0.045 0.000 2.460 303 A HA 0.134 4.449 4.320 -0.008 0.000 0.258 303 A C 1.829 179.495 177.584 0.137 0.000 1.300 303 A CA -0.189 51.924 52.037 0.126 0.000 0.913 303 A CB 0.136 19.239 19.000 0.171 0.000 1.031 303 A HN 0.476 nan 8.150 nan 0.000 0.512 304 S N 0.361 116.118 115.700 0.094 0.000 2.382 304 S HA -0.174 4.291 4.470 -0.008 0.000 0.228 304 S C 2.001 176.680 174.600 0.133 0.000 1.027 304 S CA 1.634 59.888 58.200 0.090 0.000 0.991 304 S CB -0.144 63.096 63.200 0.066 0.000 0.823 304 S HN 0.719 nan 8.310 nan 0.000 0.469 305 K N 1.311 121.813 120.400 0.171 0.000 2.032 305 K HA -0.105 4.210 4.320 -0.008 0.000 0.209 305 K C 2.273 179.076 176.600 0.339 0.000 1.048 305 K CA 1.283 57.716 56.287 0.242 0.000 0.927 305 K CB -0.348 32.292 32.500 0.233 0.000 0.712 305 K HN 0.324 nan 8.250 nan 0.000 0.441 306 A N 1.444 124.479 122.820 0.359 0.000 1.933 306 A HA -0.210 4.106 4.320 -0.008 0.000 0.218 306 A C 1.945 179.641 177.584 0.186 0.000 1.175 306 A CA 1.909 54.069 52.037 0.206 0.000 0.628 306 A CB -0.620 18.553 19.000 0.289 0.000 0.814 306 A HN 0.477 nan 8.150 nan 0.000 0.444 307 D N -0.342 120.169 120.400 0.185 0.000 2.084 307 D HA -0.198 4.438 4.640 -0.008 0.000 0.194 307 D C 2.167 178.512 176.300 0.076 0.000 0.990 307 D CA 1.581 55.636 54.000 0.092 0.000 0.826 307 D CB -0.122 40.702 40.800 0.041 0.000 0.971 307 D HN 0.275 nan 8.370 nan 0.000 0.453 308 R N 1.095 121.650 120.500 0.092 0.000 2.070 308 R HA -0.085 4.251 4.340 -0.008 0.000 0.233 308 R C 2.192 178.543 176.300 0.086 0.000 1.137 308 R CA 1.900 58.050 56.100 0.082 0.000 0.945 308 R CB -0.521 29.837 30.300 0.097 0.000 0.845 308 R HN 0.257 nan 8.270 nan 0.000 0.430 309 E N -0.709 119.564 120.200 0.121 0.000 2.170 309 E HA 0.012 4.358 4.350 -0.008 0.000 0.191 309 E C 1.535 178.152 176.600 0.029 0.000 0.981 309 E CA 0.998 57.466 56.400 0.113 0.000 0.830 309 E CB 0.180 30.034 29.700 0.257 0.000 0.775 309 E HN 0.310 nan 8.360 nan 0.000 0.470 310 L N 0.096 121.305 121.223 -0.024 0.000 2.766 310 L HA 0.209 4.545 4.340 -0.008 0.000 0.242 310 L C 0.319 177.213 176.870 0.040 0.000 1.136 310 L CA -0.286 54.522 54.840 -0.055 0.000 0.933 310 L CB 0.147 42.086 42.059 -0.199 0.000 1.241 310 L HN 0.066 nan 8.230 nan 0.000 0.522 311 N N 0.062 118.797 118.700 0.058 0.000 2.754 311 N HA -0.256 4.479 4.740 -0.008 0.000 0.248 311 N C -0.749 174.809 175.510 0.079 0.000 1.093 311 N CA 0.426 53.507 53.050 0.050 0.000 0.699 311 N CB -1.044 37.462 38.487 0.032 0.000 1.016 311 N HN 0.521 nan 8.380 nan 0.000 0.552 312 W N 1.389 122.650 121.300 -0.066 0.000 2.666 312 W HA 0.667 5.322 4.660 -0.008 0.000 0.334 312 W C -0.183 176.311 176.519 -0.040 0.000 1.051 312 W CA -0.641 56.668 57.345 -0.060 0.000 1.224 312 W CB 0.841 30.245 29.460 -0.094 0.000 1.405 312 W HN 0.258 nan 8.180 nan 0.000 0.513 313 R N 4.218 123.908 120.500 -1.350 0.000 2.692 313 R HA 0.594 4.930 4.340 -0.008 0.000 0.269 313 R C -1.137 174.344 176.300 -1.365 0.000 1.030 313 R CA -0.903 54.418 56.100 -1.298 0.000 0.882 313 R CB 0.627 30.605 30.300 -0.538 0.000 1.250 313 R HN 0.548 nan 8.270 nan 0.000 0.465 314 V N -0.533 118.808 119.914 -0.956 0.000 2.963 314 V HA 0.325 4.440 4.120 -0.008 0.000 0.306 314 V C 0.973 176.874 176.094 -0.322 0.000 1.077 314 V CA 0.660 62.663 62.300 -0.494 0.000 1.124 314 V CB 1.084 32.785 31.823 -0.204 0.000 0.987 314 V HN 1.097 nan 8.190 nan 0.000 0.487 315 T N 0.100 114.527 114.554 -0.210 0.000 2.966 315 T HA 0.342 4.687 4.350 -0.008 0.000 0.254 315 T C 0.744 175.368 174.700 -0.126 0.000 0.961 315 T CA -0.405 61.597 62.100 -0.163 0.000 0.915 315 T CB 0.107 68.881 68.868 -0.156 0.000 1.186 315 T HN 0.621 nan 8.240 nan 0.000 0.505 316 R N 2.811 123.241 120.500 -0.116 0.000 2.500 316 R HA 0.618 4.953 4.340 -0.008 0.000 0.275 316 R C 0.643 176.929 176.300 -0.023 0.000 1.051 316 R CA 0.000 56.033 56.100 -0.112 0.000 1.088 316 R CB 0.903 31.051 30.300 -0.253 0.000 1.063 316 R HN 0.493 nan 8.270 nan 0.000 0.511 317 T N -1.202 113.349 114.554 -0.005 0.000 2.923 317 T HA 0.204 4.549 4.350 -0.008 0.000 0.281 317 T C 0.967 175.700 174.700 0.056 0.000 0.995 317 T CA -0.882 61.224 62.100 0.011 0.000 0.985 317 T CB 0.723 69.582 68.868 -0.015 0.000 1.114 317 T HN 0.381 nan 8.240 nan 0.000 0.548 318 L N 0.530 121.772 121.223 0.032 0.000 2.042 318 L HA -0.017 4.319 4.340 -0.008 0.000 0.210 318 L C 1.994 178.874 176.870 0.016 0.000 1.076 318 L CA 2.019 56.877 54.840 0.029 0.000 0.749 318 L CB -1.101 40.955 42.059 -0.004 0.000 0.893 318 L HN 0.707 nan 8.230 nan 0.000 0.432 319 D N -0.237 120.162 120.400 -0.003 0.000 2.123 319 D HA -0.199 4.437 4.640 -0.008 0.000 0.196 319 D C 2.085 178.386 176.300 0.003 0.000 0.992 319 D CA 1.514 55.502 54.000 -0.020 0.000 0.833 319 D CB -0.004 40.776 40.800 -0.033 0.000 0.954 319 D HN 0.558 nan 8.370 nan 0.000 0.455 320 E N -0.071 120.153 120.200 0.040 0.000 2.110 320 E HA -0.132 4.213 4.350 -0.008 0.000 0.193 320 E C 2.232 178.946 176.600 0.190 0.000 0.988 320 E CA 0.647 57.100 56.400 0.089 0.000 0.804 320 E CB -0.077 29.658 29.700 0.058 0.000 0.745 320 E HN 0.299 nan 8.360 nan 0.000 0.458 321 M N 0.465 120.186 119.600 0.201 0.000 2.080 321 M HA -0.193 4.282 4.480 -0.008 0.000 0.260 321 M C 2.500 178.846 176.300 0.077 0.000 1.068 321 M CA 1.681 57.057 55.300 0.127 0.000 1.109 321 M CB -0.249 32.403 32.600 0.088 0.000 1.342 321 M HN 0.144 nan 8.290 nan 0.000 0.405 322 A N -0.208 122.633 122.820 0.035 0.000 1.873 322 A HA -0.197 4.119 4.320 -0.008 0.000 0.215 322 A C 1.972 179.463 177.584 -0.155 0.000 1.186 322 A CA 1.542 53.540 52.037 -0.064 0.000 0.616 322 A CB -0.697 18.219 19.000 -0.139 0.000 0.823 322 A HN 0.531 nan 8.150 nan 0.000 0.442 323 Q N -0.242 119.520 119.800 -0.064 0.000 2.050 323 Q HA -0.188 4.147 4.340 -0.008 0.000 0.202 323 Q C 1.548 177.630 176.000 0.136 0.000 0.980 323 Q CA 1.678 57.485 55.803 0.006 0.000 0.840 323 Q CB -0.215 28.525 28.738 0.003 0.000 0.898 323 Q HN 0.589 nan 8.270 nan 0.000 0.424 324 D N -0.428 120.077 120.400 0.176 0.000 2.178 324 D HA -0.105 4.530 4.640 -0.008 0.000 0.201 324 D C 1.815 178.306 176.300 0.320 0.000 0.980 324 D CA 1.362 55.526 54.000 0.272 0.000 0.842 324 D CB -0.271 40.729 40.800 0.333 0.000 0.948 324 D HN 0.212 nan 8.370 nan 0.000 0.472 325 T N 0.134 114.854 114.554 0.277 0.000 2.737 325 T HA -0.157 4.189 4.350 -0.008 0.000 0.265 325 T C 1.658 176.637 174.700 0.464 0.000 1.038 325 T CA 0.761 63.095 62.100 0.389 0.000 1.144 325 T CB -0.392 68.733 68.868 0.427 0.000 0.866 325 T HN 0.398 nan 8.240 nan 0.000 0.434 326 W N 1.733 123.102 121.300 0.115 0.000 2.363 326 W HA -0.201 4.454 4.660 -0.008 0.000 0.296 326 W C 2.200 178.812 176.519 0.154 0.000 1.212 326 W CA 1.372 58.767 57.345 0.084 0.000 1.260 326 W CB -0.444 28.855 29.460 -0.268 0.000 1.131 326 W HN 0.484 nan 8.180 nan 0.000 0.530 327 H N -0.500 118.557 119.070 -0.022 0.000 2.321 327 H HA -0.282 4.270 4.556 -0.008 0.000 0.300 327 H C 2.342 177.643 175.328 -0.046 0.000 1.087 327 H CA 2.136 58.123 56.048 -0.101 0.000 1.319 327 H CB -1.256 28.546 29.762 0.067 0.000 1.379 327 H HN 0.352 nan 8.280 nan 0.000 0.501 328 W N 1.851 123.117 121.300 -0.057 0.000 2.355 328 W HA -0.226 4.430 4.660 -0.008 0.000 0.309 328 W C 2.223 178.674 176.519 -0.112 0.000 1.206 328 W CA 1.355 58.655 57.345 -0.075 0.000 1.284 328 W CB -0.260 29.215 29.460 0.026 0.000 1.145 328 W HN 0.317 nan 8.180 nan 0.000 0.502 329 Q N 1.821 121.390 119.800 -0.385 0.000 2.096 329 Q HA -0.233 4.102 4.340 -0.008 0.000 0.204 329 Q C 2.504 178.149 176.000 -0.592 0.000 0.982 329 Q CA 3.655 59.152 55.803 -0.511 0.000 0.850 329 Q CB -0.830 27.864 28.738 -0.073 0.000 0.901 329 Q HN 0.305 nan 8.270 nan 0.000 0.422 330 S N -0.740 114.511 115.700 -0.749 0.000 2.387 330 S HA -0.057 4.409 4.470 -0.008 0.000 0.226 330 S C 1.916 176.182 174.600 -0.556 0.000 1.026 330 S CA 0.710 58.431 58.200 -0.799 0.000 0.972 330 S CB -0.253 62.167 63.200 -1.300 0.000 0.814 330 S HN 0.426 nan 8.310 nan 0.000 0.477 331 R N 0.516 120.696 120.500 -0.533 0.000 2.148 331 R HA 0.137 4.472 4.340 -0.008 0.000 0.223 331 R C 0.295 176.132 176.300 -0.772 0.000 1.088 331 R CA 1.003 56.755 56.100 -0.579 0.000 0.985 331 R CB -0.063 29.901 30.300 -0.560 0.000 0.880 331 R HN 0.584 nan 8.270 nan 0.000 0.451 332 H N -0.407 118.299 119.070 -0.606 0.000 2.488 332 H HA 0.158 4.709 4.556 -0.007 0.000 0.237 332 H C -2.059 172.845 175.328 -0.707 0.000 1.395 332 H CA -1.699 53.951 56.048 -0.663 0.000 1.491 332 H CB 1.542 30.778 29.762 -0.876 0.000 1.567 332 H HN 0.030 nan 8.280 nan 0.000 0.508 333 P HA -0.112 nan 4.420 nan 0.000 0.222 333 P C 1.066 178.218 177.300 -0.247 0.000 1.147 333 P CA 1.020 63.931 63.100 -0.315 0.000 0.790 333 P CB 0.571 32.132 31.700 -0.231 0.000 0.780 334 Q N -0.710 118.957 119.800 -0.221 0.000 2.198 334 Q HA 0.278 4.614 4.340 -0.008 0.000 0.209 334 Q C 1.304 177.215 176.000 -0.148 0.000 0.848 334 Q CA 0.322 56.038 55.803 -0.144 0.000 0.974 334 Q CB 0.271 28.957 28.738 -0.088 0.000 1.115 334 Q HN 0.201 nan 8.270 nan 0.000 0.494 335 G N 1.136 109.758 108.800 -0.298 0.000 2.564 335 G HA2 -0.333 3.622 3.960 -0.008 0.000 0.273 335 G HA3 -0.333 3.622 3.960 -0.008 0.000 0.273 335 G C -0.633 174.132 174.900 -0.225 0.000 1.242 335 G CA -0.305 44.599 45.100 -0.327 0.000 0.951 335 G HN 0.273 nan 8.290 nan 0.000 0.564 336 Y N 2.802 123.156 120.300 0.091 0.000 2.359 336 Y HA 0.449 4.994 4.550 -0.008 0.000 0.330 336 Y C -1.035 174.878 175.900 0.022 0.000 1.143 336 Y CA -0.913 57.224 58.100 0.061 0.000 1.318 336 Y CB 0.611 39.109 38.460 0.063 0.000 1.234 336 Y HN 0.417 nan 8.280 nan 0.000 0.522 337 P HA 0.018 nan 4.420 nan 0.000 0.271 337 P C -0.595 176.751 177.300 0.077 0.000 1.218 337 P CA -0.188 62.966 63.100 0.090 0.000 0.780 337 P CB 1.111 32.854 31.700 0.071 0.000 0.901 338 D N 0.000 120.430 120.400 0.049 0.000 6.856 338 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 338 D CA 0.000 54.022 54.000 0.036 0.000 0.868 338 D CB 0.000 40.818 40.800 0.030 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683