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 2dr3_1_A DATA FIRST_RESID 3 DATA SEQUENCE RRVKTGIPGV DEILHGGIPE RNVVLLSGGP GTGKTIFSQQ FLWNGLKMGE DATA SEQUENCE PGIYVALEEH PVQVRQNMAQ FGWDVKPYEE KGMFAMVDAF TAGIGKXXEY DATA SEQUENCE EKYIVHDLTD IREFIEVLRQ AIRDINAKRV VVDSVTTLYI NKPAMARSII DATA SEQUENCE LQLKRVLAGT GCTSIFVSQV SXXXXGFGXP GVEHGVDGII RLDLDEIDGE DATA SEQUENCE LKRSLIVWKM RGTSHSMRRH PFDITDKGII VYPDKVLKR 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.303 176.300 0.005 0.000 0.893 3 R CA 0.000 56.101 56.100 0.002 0.000 0.921 3 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 4 R N -0.400 120.104 120.500 0.006 0.000 2.906 4 R HA 0.668 5.008 4.340 0.000 0.000 0.258 4 R C -1.260 175.048 176.300 0.014 0.000 1.156 4 R CA -1.029 55.078 56.100 0.012 0.000 0.996 4 R CB 1.826 32.136 30.300 0.017 0.000 1.259 4 R HN 0.366 nan 8.270 nan 0.000 0.462 5 V N 1.739 121.671 119.914 0.031 0.000 2.443 5 V HA 0.345 4.465 4.120 0.000 0.000 0.293 5 V C -0.264 175.866 176.094 0.059 0.000 1.021 5 V CA -0.905 61.423 62.300 0.047 0.000 0.848 5 V CB 1.744 33.634 31.823 0.111 0.000 0.998 5 V HN 0.446 nan 8.190 nan 0.000 0.424 6 K N 2.718 123.126 120.400 0.014 0.000 2.292 6 K HA 0.166 4.486 4.320 0.000 0.000 0.290 6 K C 1.474 178.078 176.600 0.005 0.000 1.083 6 K CA 0.229 56.518 56.287 0.002 0.000 0.918 6 K CB 0.991 33.474 32.500 -0.030 0.000 1.089 6 K HN 0.927 nan 8.250 nan 0.000 0.473 7 T N -0.088 114.505 114.554 0.066 0.000 2.849 7 T HA -0.130 4.220 4.350 0.000 0.000 0.270 7 T C 1.620 176.287 174.700 -0.055 0.000 1.066 7 T CA 1.245 63.413 62.100 0.113 0.000 1.130 7 T CB -0.333 68.568 68.868 0.054 0.000 0.864 7 T HN 0.836 nan 8.240 nan 0.000 0.481 8 G N 1.454 110.209 108.800 -0.075 0.000 2.267 8 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 8 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 8 G C 0.191 175.027 174.900 -0.107 0.000 0.998 8 G CA 0.154 45.196 45.100 -0.096 0.000 0.620 8 G HN 0.708 nan 8.290 nan 0.000 0.529 9 I N 3.026 123.501 120.570 -0.158 0.000 2.578 9 I HA 0.174 4.344 4.170 0.000 0.000 0.286 9 I C -1.735 174.295 176.117 -0.146 0.000 1.126 9 I CA -1.636 59.541 61.300 -0.205 0.000 1.380 9 I CB 0.633 38.389 38.000 -0.407 0.000 1.408 9 I HN -0.097 nan 8.210 nan 0.000 0.532 10 P HA -0.102 nan 4.420 nan 0.000 0.255 10 P C 0.928 178.148 177.300 -0.134 0.000 1.161 10 P CA 1.125 64.162 63.100 -0.104 0.000 0.768 10 P CB 0.309 31.952 31.700 -0.095 0.000 0.746 11 G N 1.847 110.584 108.800 -0.106 0.000 2.284 11 G HA2 -0.326 3.634 3.960 0.000 0.000 0.230 11 G HA3 -0.326 3.634 3.960 0.000 0.000 0.230 11 G C 1.094 175.937 174.900 -0.094 0.000 1.021 11 G CA 0.176 45.209 45.100 -0.111 0.000 0.619 11 G HN 0.386 nan 8.290 nan 0.000 0.510 12 V N 1.583 121.447 119.914 -0.084 0.000 2.295 12 V HA -0.103 4.017 4.120 0.000 0.000 0.246 12 V C 2.529 178.609 176.094 -0.024 0.000 1.049 12 V CA 2.730 65.002 62.300 -0.047 0.000 1.024 12 V CB -0.433 31.360 31.823 -0.051 0.000 0.648 12 V HN 0.456 nan 8.190 nan 0.000 0.447 13 D N -0.448 119.938 120.400 -0.025 0.000 2.178 13 D HA -0.188 4.452 4.640 0.000 0.000 0.201 13 D C 2.136 178.453 176.300 0.027 0.000 0.980 13 D CA 1.338 55.339 54.000 0.001 0.000 0.842 13 D CB -0.073 40.723 40.800 -0.006 0.000 0.948 13 D HN 0.622 nan 8.370 nan 0.000 0.472 14 E N 0.447 120.654 120.200 0.013 0.000 2.150 14 E HA -0.104 4.246 4.350 0.000 0.000 0.193 14 E C 2.223 178.887 176.600 0.107 0.000 0.985 14 E CA 0.387 56.813 56.400 0.044 0.000 0.814 14 E CB -0.001 29.698 29.700 -0.000 0.000 0.752 14 E HN 0.219 nan 8.360 nan 0.000 0.466 15 I N 0.703 121.289 120.570 0.027 0.000 2.394 15 I HA -0.211 3.960 4.170 0.000 0.000 0.251 15 I C 1.586 177.716 176.117 0.022 0.000 1.136 15 I CA 0.775 62.089 61.300 0.023 0.000 1.425 15 I CB 0.120 38.094 38.000 -0.043 0.000 1.079 15 I HN 0.201 nan 8.210 nan 0.000 0.425 16 L N -0.265 120.970 121.223 0.021 0.000 2.653 16 L HA 0.122 4.462 4.340 0.000 0.000 0.232 16 L C 0.033 176.946 176.870 0.072 0.000 1.169 16 L CA 0.060 54.892 54.840 -0.013 0.000 0.951 16 L CB -0.849 41.201 42.059 -0.014 0.000 1.181 16 L HN 0.291 nan 8.230 nan 0.000 0.460 17 H N 0.195 119.283 119.070 0.030 0.000 2.672 17 H HA -0.210 4.346 4.556 0.000 0.000 0.325 17 H C 1.334 176.667 175.328 0.008 0.000 1.158 17 H CA -0.018 56.041 56.048 0.017 0.000 1.134 17 H CB -1.002 28.774 29.762 0.024 0.000 1.553 17 H HN 0.678 nan 8.280 nan 0.000 0.419 18 G N -1.504 107.364 108.800 0.112 0.000 2.339 18 G HA2 0.057 4.018 3.960 0.000 0.000 0.209 18 G HA3 0.057 4.018 3.960 0.000 0.000 0.209 18 G C 0.599 175.523 174.900 0.039 0.000 1.015 18 G CA 0.406 45.541 45.100 0.057 0.000 0.635 18 G HN 1.582 nan 8.290 nan 0.000 0.499 19 G N -0.793 108.032 108.800 0.041 0.000 2.334 19 G HA2 0.377 4.337 3.960 0.000 0.000 0.315 19 G HA3 0.377 4.337 3.960 0.000 0.000 0.315 19 G C -0.675 174.235 174.900 0.015 0.000 1.284 19 G CA -0.337 44.779 45.100 0.026 0.000 0.985 19 G HN 1.001 nan 8.290 nan 0.000 0.504 20 I N 2.170 122.749 120.570 0.014 0.000 2.471 20 I HA 0.257 4.427 4.170 0.000 0.000 0.286 20 I C -1.929 174.187 176.117 -0.003 0.000 1.079 20 I CA -1.549 59.744 61.300 -0.012 0.000 1.398 20 I CB 1.448 39.431 38.000 -0.028 0.000 1.403 20 I HN 0.121 nan 8.210 nan 0.000 0.530 21 P HA 0.008 nan 4.420 nan 0.000 0.268 21 P C -0.501 176.791 177.300 -0.013 0.000 1.205 21 P CA -0.152 62.943 63.100 -0.009 0.000 0.771 21 P CB 0.409 32.101 31.700 -0.013 0.000 0.858 22 E N 3.325 123.522 120.200 -0.005 0.000 2.442 22 E HA -0.071 4.279 4.350 0.000 0.000 0.262 22 E C 0.665 177.255 176.600 -0.016 0.000 1.004 22 E CA 0.511 56.908 56.400 -0.006 0.000 0.928 22 E CB 0.182 29.880 29.700 -0.004 0.000 0.937 22 E HN 0.329 nan 8.360 nan 0.000 0.446 23 R N 0.118 120.607 120.500 -0.019 0.000 3.840 23 R HA -0.190 4.150 4.340 0.000 0.000 0.464 23 R C -0.330 175.937 176.300 -0.057 0.000 0.986 23 R CA 0.893 56.975 56.100 -0.030 0.000 1.305 23 R CB -2.039 28.248 30.300 -0.021 0.000 1.950 23 R HN 0.444 nan 8.270 nan 0.000 0.526 24 N N 0.054 118.714 118.700 -0.066 0.000 2.513 24 N HA 0.232 4.972 4.740 0.000 0.000 0.268 24 N C -0.719 174.689 175.510 -0.172 0.000 1.180 24 N CA 0.134 53.123 53.050 -0.102 0.000 0.948 24 N CB 0.829 39.260 38.487 -0.093 0.000 1.083 24 N HN -0.011 nan 8.380 nan 0.000 0.455 25 V N 3.284 123.058 119.914 -0.233 0.000 2.328 25 V HA 0.261 4.381 4.120 0.000 0.000 0.278 25 V C -0.172 175.700 176.094 -0.371 0.000 1.021 25 V CA -0.723 61.324 62.300 -0.421 0.000 0.838 25 V CB 1.212 32.691 31.823 -0.573 0.000 0.999 25 V HN 0.308 nan 8.190 nan 0.000 0.447 26 V N 6.503 126.195 119.914 -0.369 0.000 2.407 26 V HA 0.361 4.481 4.120 0.000 0.000 0.278 26 V C -0.049 175.891 176.094 -0.257 0.000 1.037 26 V CA -0.556 61.570 62.300 -0.290 0.000 0.900 26 V CB 1.627 33.279 31.823 -0.284 0.000 0.983 26 V HN 0.669 nan 8.190 nan 0.000 0.459 27 L N 6.149 127.256 121.223 -0.193 0.000 2.281 27 L HA 0.486 4.826 4.340 0.000 0.000 0.285 27 L C -0.510 176.260 176.870 -0.167 0.000 1.074 27 L CA -0.000 54.775 54.840 -0.108 0.000 0.817 27 L CB 1.088 43.097 42.059 -0.082 0.000 1.168 27 L HN 0.628 nan 8.230 nan 0.000 0.434 28 L N 5.772 126.910 121.223 -0.142 0.000 2.283 28 L HA 0.545 4.885 4.340 0.000 0.000 0.281 28 L C -0.189 176.615 176.870 -0.110 0.000 1.033 28 L CA 0.197 54.906 54.840 -0.218 0.000 0.848 28 L CB 0.779 42.653 42.059 -0.309 0.000 1.226 28 L HN 0.774 nan 8.230 nan 0.000 0.429 29 S N 2.707 118.369 115.700 -0.065 0.000 2.621 29 S HA 1.045 5.515 4.470 0.000 0.000 0.302 29 S C -0.107 174.515 174.600 0.037 0.000 1.093 29 S CA -0.135 58.081 58.200 0.027 0.000 1.017 29 S CB 1.981 65.261 63.200 0.134 0.000 1.077 29 S HN 1.101 nan 8.310 nan 0.000 0.517 30 G N -0.286 108.539 108.800 0.041 0.000 2.340 30 G HA2 0.519 4.479 3.960 0.000 0.000 0.298 30 G HA3 0.519 4.479 3.960 0.000 0.000 0.298 30 G C -0.231 174.691 174.900 0.036 0.000 1.498 30 G CA -0.381 44.745 45.100 0.043 0.000 0.847 30 G HN 1.059 nan 8.290 nan 0.000 0.594 31 G N -0.160 108.661 108.800 0.035 0.000 2.611 31 G HA2 0.681 4.641 3.960 0.000 0.000 0.273 31 G HA3 0.681 4.641 3.960 0.000 0.000 0.273 31 G C -2.063 172.865 174.900 0.045 0.000 1.305 31 G CA -0.883 44.235 45.100 0.031 0.000 1.010 31 G HN 0.590 nan 8.290 nan 0.000 0.509 32 P HA 0.149 nan 4.420 nan 0.000 0.268 32 P C 0.670 178.006 177.300 0.061 0.000 1.205 32 P CA 1.199 64.329 63.100 0.051 0.000 0.771 32 P CB 0.942 32.667 31.700 0.042 0.000 0.858 33 G N 2.618 111.464 108.800 0.077 0.000 2.179 33 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 33 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 33 G C 0.667 175.630 174.900 0.105 0.000 1.010 33 G CA 0.654 45.806 45.100 0.087 0.000 0.736 33 G HN 0.704 nan 8.290 nan 0.000 0.513 34 T N -3.101 111.527 114.554 0.123 0.000 3.081 34 T HA 0.452 4.802 4.350 0.000 0.000 0.250 34 T C 2.137 177.004 174.700 0.277 0.000 1.100 34 T CA 1.380 63.583 62.100 0.172 0.000 1.038 34 T CB 0.591 69.550 68.868 0.152 0.000 0.962 34 T HN 2.104 nan 8.240 nan 0.000 0.516 35 G N 1.700 110.637 108.800 0.229 0.000 2.163 35 G HA2 -0.245 3.715 3.960 0.000 0.000 0.213 35 G HA3 -0.245 3.715 3.960 0.000 0.000 0.213 35 G C 0.796 175.827 174.900 0.217 0.000 0.991 35 G CA 0.179 45.441 45.100 0.270 0.000 0.653 35 G HN 0.507 nan 8.290 nan 0.000 0.518 36 K N -0.128 120.357 120.400 0.142 0.000 2.103 36 K HA -0.068 4.252 4.320 0.000 0.000 0.207 36 K C 2.484 179.189 176.600 0.175 0.000 1.048 36 K CA 1.779 58.119 56.287 0.088 0.000 0.930 36 K CB -0.263 32.260 32.500 0.039 0.000 0.716 36 K HN 0.365 nan 8.250 nan 0.000 0.444 37 T N 1.661 116.332 114.554 0.194 0.000 2.732 37 T HA -0.032 4.318 4.350 0.000 0.000 0.261 37 T C 1.953 176.814 174.700 0.268 0.000 1.040 37 T CA 0.993 63.238 62.100 0.242 0.000 1.145 37 T CB -0.145 68.859 68.868 0.226 0.000 0.866 37 T HN 0.120 nan 8.240 nan 0.000 0.427 38 I N 0.423 121.126 120.570 0.221 0.000 2.226 38 I HA -0.136 4.034 4.170 0.000 0.000 0.245 38 I C 2.133 178.355 176.117 0.174 0.000 1.100 38 I CA 1.260 62.641 61.300 0.135 0.000 1.374 38 I CB -0.416 37.569 38.000 -0.025 0.000 1.057 38 I HN 0.144 nan 8.210 nan 0.000 0.413 39 F N 2.224 122.201 119.950 0.044 0.000 2.069 39 F HA -0.304 4.223 4.527 0.000 0.000 0.298 39 F C 2.873 178.691 175.800 0.030 0.000 1.113 39 F CA 1.988 59.985 58.000 -0.004 0.000 1.214 39 F CB -0.521 38.441 39.000 -0.064 0.000 0.978 39 F HN 0.124 nan 8.300 nan 0.000 0.474 40 S N -0.739 115.240 115.700 0.464 0.000 2.428 40 S HA -0.181 4.289 4.470 0.000 0.000 0.230 40 S C 1.839 176.633 174.600 0.324 0.000 1.014 40 S CA 1.039 59.469 58.200 0.384 0.000 0.957 40 S CB -0.654 62.715 63.200 0.281 0.000 0.784 40 S HN 0.640 nan 8.310 nan 0.000 0.499 41 Q N 0.672 120.630 119.800 0.264 0.000 2.123 41 Q HA -0.014 4.326 4.340 0.000 0.000 0.199 41 Q C 2.434 178.300 176.000 -0.224 0.000 0.966 41 Q CA 1.193 57.104 55.803 0.180 0.000 0.845 41 Q CB -0.189 28.719 28.738 0.284 0.000 0.907 41 Q HN 0.701 nan 8.270 nan 0.000 0.439 42 Q N -0.203 119.376 119.800 -0.368 0.000 2.119 42 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 42 Q C 1.792 177.569 176.000 -0.372 0.000 0.972 42 Q CA 1.103 56.483 55.803 -0.705 0.000 0.847 42 Q CB -0.052 28.433 28.738 -0.421 0.000 0.903 42 Q HN 0.335 nan 8.270 nan 0.000 0.433 43 F N 0.836 120.582 119.950 -0.340 0.000 2.095 43 F HA -0.246 4.281 4.527 0.000 0.000 0.298 43 F C 1.597 177.288 175.800 -0.182 0.000 1.104 43 F CA 1.521 59.374 58.000 -0.245 0.000 1.232 43 F CB -0.351 38.575 39.000 -0.125 0.000 0.987 43 F HN 0.039 nan 8.300 nan 0.000 0.475 44 L N -0.775 120.317 121.223 -0.219 0.000 2.027 44 L HA -0.245 4.095 4.340 0.000 0.000 0.206 44 L C 2.600 179.250 176.870 -0.366 0.000 1.074 44 L CA 1.596 56.272 54.840 -0.274 0.000 0.745 44 L CB -1.153 40.975 42.059 0.115 0.000 0.898 44 L HN 0.503 nan 8.230 nan 0.000 0.433 45 W N 1.764 122.703 121.300 -0.601 0.000 2.333 45 W HA -0.253 4.407 4.660 0.000 0.000 0.316 45 W C 2.192 178.342 176.519 -0.615 0.000 1.215 45 W CA 1.753 58.645 57.345 -0.755 0.000 1.278 45 W CB -0.305 28.409 29.460 -1.244 0.000 1.154 45 W HN 0.275 nan 8.180 nan 0.000 0.486 46 N N 0.489 118.861 118.700 -0.546 0.000 2.223 46 N HA -0.128 4.612 4.740 0.000 0.000 0.185 46 N C 1.940 177.143 175.510 -0.511 0.000 1.016 46 N CA 1.866 54.624 53.050 -0.487 0.000 0.863 46 N CB -1.251 37.060 38.487 -0.292 0.000 0.983 46 N HN 0.312 nan 8.380 nan 0.000 0.429 47 G N 1.531 110.008 108.800 -0.539 0.000 2.440 47 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 47 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 47 G C 1.688 176.326 174.900 -0.437 0.000 1.154 47 G CA 0.445 45.254 45.100 -0.483 0.000 0.767 47 G HN 0.240 nan 8.290 nan 0.000 0.552 48 L N -0.120 120.749 121.223 -0.589 0.000 2.017 48 L HA -0.039 4.301 4.340 0.000 0.000 0.208 48 L C 2.892 179.452 176.870 -0.516 0.000 1.073 48 L CA 1.222 55.680 54.840 -0.636 0.000 0.745 48 L CB -0.374 40.961 42.059 -1.207 0.000 0.894 48 L HN 0.153 nan 8.230 nan 0.000 0.432 49 K N -0.078 119.915 120.400 -0.678 0.000 2.360 49 K HA -0.124 4.196 4.320 0.000 0.000 0.201 49 K C 1.624 178.084 176.600 -0.235 0.000 1.046 49 K CA 1.193 57.227 56.287 -0.422 0.000 0.940 49 K CB -0.058 32.169 32.500 -0.455 0.000 0.748 49 K HN 0.387 nan 8.250 nan 0.000 0.465 50 M N -0.743 118.711 119.600 -0.243 0.000 2.419 50 M HA 0.141 4.621 4.480 0.000 0.000 0.252 50 M C 0.629 176.854 176.300 -0.125 0.000 1.143 50 M CA 0.158 55.361 55.300 -0.161 0.000 0.985 50 M CB 1.086 33.586 32.600 -0.166 0.000 1.489 50 M HN 0.228 nan 8.290 nan 0.000 0.484 51 G N 1.569 110.297 108.800 -0.119 0.000 2.160 51 G HA2 -0.231 3.730 3.960 0.000 0.000 0.251 51 G HA3 -0.231 3.730 3.960 0.000 0.000 0.251 51 G C -0.399 174.454 174.900 -0.078 0.000 1.008 51 G CA -0.055 45.004 45.100 -0.069 0.000 0.724 51 G HN 0.568 nan 8.290 nan 0.000 0.514 52 E N 0.834 120.957 120.200 -0.128 0.000 2.113 52 E HA 0.370 4.720 4.350 0.000 0.000 0.273 52 E C -2.451 174.079 176.600 -0.116 0.000 0.924 52 E CA -2.128 54.197 56.400 -0.124 0.000 0.764 52 E CB 1.528 31.128 29.700 -0.166 0.000 1.104 52 E HN 0.128 nan 8.360 nan 0.000 0.406 53 P HA -0.004 nan 4.420 nan 0.000 0.265 53 P C -0.409 176.871 177.300 -0.034 0.000 1.187 53 P CA 0.147 63.233 63.100 -0.022 0.000 0.766 53 P CB 0.694 32.383 31.700 -0.019 0.000 0.820 54 G N 2.092 110.916 108.800 0.041 0.000 2.620 54 G HA2 0.715 4.675 3.960 0.000 0.000 0.301 54 G HA3 0.715 4.675 3.960 0.000 0.000 0.301 54 G C -1.558 173.283 174.900 -0.099 0.000 1.347 54 G CA -0.536 44.598 45.100 0.057 0.000 0.971 54 G HN 0.376 nan 8.290 nan 0.000 0.488 55 I N 1.052 121.544 120.570 -0.130 0.000 2.499 55 I HA 0.262 4.432 4.170 0.000 0.000 0.288 55 I C -1.537 174.521 176.117 -0.098 0.000 1.048 55 I CA -0.874 60.250 61.300 -0.294 0.000 1.062 55 I CB 2.476 40.333 38.000 -0.240 0.000 1.238 55 I HN 0.517 nan 8.210 nan 0.000 0.426 56 Y N 7.031 127.168 120.300 -0.272 0.000 2.369 56 Y HA 0.508 5.058 4.550 0.000 0.000 0.337 56 Y C -0.655 175.208 175.900 -0.061 0.000 0.961 56 Y CA -0.738 57.349 58.100 -0.020 0.000 1.186 56 Y CB 1.259 39.822 38.460 0.172 0.000 1.139 56 Y HN 0.239 nan 8.280 nan 0.000 0.494 57 V N 6.860 126.690 119.914 -0.140 0.000 2.320 57 V HA 0.568 4.688 4.120 0.000 0.000 0.265 57 V C 0.263 176.330 176.094 -0.046 0.000 1.048 57 V CA -0.558 61.699 62.300 -0.073 0.000 0.865 57 V CB 0.127 31.912 31.823 -0.063 0.000 1.043 57 V HN 0.914 nan 8.190 nan 0.000 0.474 58 A N 4.966 127.889 122.820 0.172 0.000 2.301 58 A HA 0.801 5.121 4.320 0.000 0.000 0.298 58 A C 0.174 177.874 177.584 0.194 0.000 1.185 58 A CA -0.268 51.923 52.037 0.256 0.000 0.830 58 A CB 0.813 20.017 19.000 0.341 0.000 1.112 58 A HN 0.763 nan 8.150 nan 0.000 0.508 59 L N 0.910 122.252 121.223 0.197 0.000 2.993 59 L HA 0.248 4.588 4.340 0.000 0.000 0.264 59 L C 1.506 178.595 176.870 0.365 0.000 1.154 59 L CA 0.449 55.447 54.840 0.262 0.000 0.972 59 L CB 0.164 42.314 42.059 0.151 0.000 1.373 59 L HN 0.607 nan 8.230 nan 0.000 0.564 60 E N 0.415 120.750 120.200 0.225 0.000 2.251 60 E HA 0.223 4.573 4.350 0.000 0.000 0.194 60 E C 0.091 176.633 176.600 -0.098 0.000 0.964 60 E CA 0.445 56.955 56.400 0.184 0.000 0.868 60 E CB 0.660 30.429 29.700 0.114 0.000 0.828 60 E HN 0.459 nan 8.360 nan 0.000 0.481 61 E N -0.238 119.696 120.200 -0.442 0.000 2.393 61 E HA 0.243 4.593 4.350 0.000 0.000 0.273 61 E C -0.660 175.292 176.600 -1.079 0.000 0.918 61 E CA -0.680 55.171 56.400 -0.915 0.000 0.773 61 E CB 2.043 31.555 29.700 -0.313 0.000 1.275 61 E HN 0.025 nan 8.360 nan 0.000 0.451 62 H N 1.951 120.386 119.070 -1.058 0.000 2.582 62 H HA 0.120 4.676 4.556 0.000 0.000 0.345 62 H C -1.836 173.414 175.328 -0.131 0.000 1.104 62 H CA -1.871 53.989 56.048 -0.313 0.000 1.390 62 H CB 1.385 31.155 29.762 0.013 0.000 1.461 62 H HN 0.220 nan 8.280 nan 0.000 0.551 63 P HA -0.237 nan 4.420 nan 0.000 0.220 63 P C 1.702 179.021 177.300 0.032 0.000 1.155 63 P CA 1.284 64.290 63.100 -0.156 0.000 0.880 63 P CB 0.190 31.760 31.700 -0.217 0.000 0.790 64 V N -0.413 119.658 119.914 0.261 0.000 2.594 64 V HA -0.245 3.875 4.120 0.000 0.000 0.253 64 V C 2.502 178.651 176.094 0.092 0.000 1.069 64 V CA 1.669 64.083 62.300 0.189 0.000 1.082 64 V CB -1.086 30.870 31.823 0.223 0.000 0.680 64 V HN 0.192 nan 8.190 nan 0.000 0.469 65 Q N -0.345 119.504 119.800 0.081 0.000 2.062 65 Q HA -0.062 4.278 4.340 0.000 0.000 0.196 65 Q C 2.479 178.461 176.000 -0.031 0.000 0.967 65 Q CA 1.320 57.124 55.803 0.002 0.000 0.832 65 Q CB -0.762 27.954 28.738 -0.037 0.000 0.899 65 Q HN 0.546 nan 8.270 nan 0.000 0.442 66 V N 1.987 121.859 119.914 -0.071 0.000 2.282 66 V HA -0.292 3.828 4.120 0.000 0.000 0.249 66 V C 2.470 178.520 176.094 -0.074 0.000 1.057 66 V CA 1.984 64.205 62.300 -0.132 0.000 1.032 66 V CB -0.611 31.020 31.823 -0.320 0.000 0.645 66 V HN 0.338 nan 8.190 nan 0.000 0.447 67 R N -0.385 120.098 120.500 -0.029 0.000 2.091 67 R HA -0.225 4.115 4.340 0.000 0.000 0.238 67 R C 2.384 178.680 176.300 -0.006 0.000 1.136 67 R CA 1.787 57.892 56.100 0.008 0.000 0.959 67 R CB -0.401 29.926 30.300 0.045 0.000 0.856 67 R HN 0.621 nan 8.270 nan 0.000 0.437 68 Q N 0.141 119.932 119.800 -0.015 0.000 2.119 68 Q HA -0.162 4.179 4.340 0.000 0.000 0.201 68 Q C 1.859 177.820 176.000 -0.064 0.000 0.972 68 Q CA 1.448 57.228 55.803 -0.037 0.000 0.847 68 Q CB -0.160 28.559 28.738 -0.032 0.000 0.903 68 Q HN 0.277 nan 8.270 nan 0.000 0.433 69 N N 0.454 119.132 118.700 -0.037 0.000 2.106 69 N HA -0.128 4.612 4.740 0.000 0.000 0.188 69 N C 1.678 177.202 175.510 0.024 0.000 1.029 69 N CA 1.427 54.465 53.050 -0.020 0.000 0.848 69 N CB 0.010 38.530 38.487 0.054 0.000 1.007 69 N HN 0.130 nan 8.380 nan 0.000 0.423 70 M N -0.285 119.370 119.600 0.092 0.000 2.132 70 M HA -0.034 4.446 4.480 0.000 0.000 0.263 70 M C 2.212 178.475 176.300 -0.061 0.000 1.065 70 M CA 1.472 56.886 55.300 0.190 0.000 1.122 70 M CB -0.396 32.343 32.600 0.232 0.000 1.365 70 M HN 0.267 nan 8.290 nan 0.000 0.411 71 A N -0.273 122.496 122.820 -0.085 0.000 2.032 71 A HA -0.242 4.078 4.320 0.000 0.000 0.221 71 A C 2.009 179.446 177.584 -0.246 0.000 1.165 71 A CA 1.795 53.748 52.037 -0.141 0.000 0.645 71 A CB -0.648 18.303 19.000 -0.081 0.000 0.807 71 A HN 0.439 nan 8.150 nan 0.000 0.453 72 Q N -1.909 117.701 119.800 -0.317 0.000 2.435 72 Q HA 0.103 4.444 4.340 0.000 0.000 0.207 72 Q C 0.706 176.305 176.000 -0.668 0.000 0.956 72 Q CA 0.890 56.419 55.803 -0.457 0.000 0.917 72 Q CB -0.299 28.135 28.738 -0.506 0.000 0.997 72 Q HN 0.683 nan 8.270 nan 0.000 0.497 73 F N -1.595 117.949 119.950 -0.678 0.000 2.727 73 F HA 0.328 4.855 4.527 0.000 0.000 0.302 73 F C 1.403 176.545 175.800 -1.097 0.000 1.097 73 F CA 0.499 57.876 58.000 -1.039 0.000 1.330 73 F CB 0.757 38.614 39.000 -1.905 0.000 1.084 73 F HN 0.091 nan 8.300 nan 0.000 0.578 74 G N -0.973 107.455 108.800 -0.621 0.000 2.131 74 G HA2 -0.238 3.722 3.960 0.000 0.000 0.223 74 G HA3 -0.238 3.722 3.960 0.000 0.000 0.223 74 G C -0.447 174.146 174.900 -0.511 0.000 0.990 74 G CA -0.554 44.290 45.100 -0.426 0.000 0.671 74 G HN 0.155 nan 8.290 nan 0.000 0.521 75 W N 1.379 122.234 121.300 -0.742 0.000 2.322 75 W HA 0.604 5.264 4.660 0.000 0.000 0.321 75 W C -0.544 175.586 176.519 -0.647 0.000 0.991 75 W CA -1.998 54.438 57.345 -1.515 0.000 1.448 75 W CB 0.701 29.263 29.460 -1.497 0.000 1.239 75 W HN 0.108 nan 8.180 nan 0.000 0.399 76 D N 2.808 123.174 120.400 -0.057 0.000 2.443 76 D HA 0.134 4.774 4.640 0.000 0.000 0.221 76 D C 1.131 177.671 176.300 0.401 0.000 1.097 76 D CA -0.044 54.066 54.000 0.184 0.000 0.865 76 D CB 1.624 42.535 40.800 0.186 0.000 1.034 76 D HN 0.212 nan 8.370 nan 0.000 0.511 77 V N 2.374 122.423 119.914 0.225 0.000 3.129 77 V HA -0.012 4.108 4.120 0.000 0.000 0.259 77 V C 2.221 178.472 176.094 0.262 0.000 1.116 77 V CA 0.714 63.099 62.300 0.142 0.000 1.127 77 V CB -0.390 31.247 31.823 -0.310 0.000 0.742 77 V HN 0.279 nan 8.190 nan 0.000 0.474 78 K N 1.556 122.084 120.400 0.213 0.000 2.034 78 K HA -0.158 4.162 4.320 0.000 0.000 0.214 78 K C -0.044 176.662 176.600 0.176 0.000 1.051 78 K CA 2.773 59.167 56.287 0.179 0.000 0.931 78 K CB -1.351 31.224 32.500 0.125 0.000 0.715 78 K HN 0.470 nan 8.250 nan 0.000 0.446 79 P HA -0.168 nan 4.420 nan 0.000 0.213 79 P C 0.760 178.084 177.300 0.040 0.000 1.170 79 P CA 1.530 64.657 63.100 0.046 0.000 0.898 79 P CB -0.122 31.549 31.700 -0.048 0.000 0.787 80 Y N 0.227 120.565 120.300 0.064 0.000 2.256 80 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 80 Y C 2.345 178.322 175.900 0.128 0.000 1.155 80 Y CA 1.263 59.402 58.100 0.065 0.000 1.203 80 Y CB -1.286 37.190 38.460 0.027 0.000 0.980 80 Y HN 0.106 nan 8.280 nan 0.000 0.530 81 E N 0.167 120.570 120.200 0.338 0.000 2.085 81 E HA -0.229 4.121 4.350 0.000 0.000 0.194 81 E C 1.943 178.644 176.600 0.168 0.000 0.994 81 E CA 1.551 58.120 56.400 0.282 0.000 0.801 81 E CB -0.175 29.685 29.700 0.267 0.000 0.743 81 E HN 0.642 nan 8.360 nan 0.000 0.453 82 E N 0.712 120.987 120.200 0.125 0.000 2.072 82 E HA -0.114 4.236 4.350 0.000 0.000 0.190 82 E C 1.978 178.613 176.600 0.057 0.000 0.982 82 E CA 0.500 56.945 56.400 0.075 0.000 0.803 82 E CB 0.070 29.801 29.700 0.051 0.000 0.755 82 E HN 0.062 nan 8.360 nan 0.000 0.453 83 K N -0.162 120.267 120.400 0.048 0.000 2.218 83 K HA -0.139 4.182 4.320 0.000 0.000 0.205 83 K C 1.201 177.836 176.600 0.059 0.000 1.046 83 K CA 1.055 57.360 56.287 0.029 0.000 0.933 83 K CB -0.242 32.257 32.500 -0.002 0.000 0.728 83 K HN 0.354 nan 8.250 nan 0.000 0.454 84 G N 1.106 109.963 108.800 0.095 0.000 2.182 84 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 84 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 84 G C 0.470 175.435 174.900 0.107 0.000 1.042 84 G CA 0.471 45.628 45.100 0.096 0.000 0.775 84 G HN 0.296 nan 8.290 nan 0.000 0.501 85 M N -1.476 118.223 119.600 0.166 0.000 2.313 85 M HA 0.460 4.940 4.480 0.000 0.000 0.273 85 M C 0.092 176.532 176.300 0.232 0.000 1.049 85 M CA 0.162 55.564 55.300 0.171 0.000 1.004 85 M CB 0.729 33.455 32.600 0.210 0.000 1.461 85 M HN 0.271 nan 8.290 nan 0.000 0.514 86 F N 0.607 120.600 119.950 0.072 0.000 2.608 86 F HA 0.720 5.247 4.527 0.000 0.000 0.309 86 F C -1.601 174.243 175.800 0.074 0.000 1.103 86 F CA -1.061 56.966 58.000 0.044 0.000 0.954 86 F CB 1.160 40.185 39.000 0.042 0.000 1.267 86 F HN -0.138 nan 8.300 nan 0.000 0.444 87 A N 5.098 127.422 122.820 -0.826 0.000 2.423 87 A HA 0.876 5.196 4.320 0.000 0.000 0.304 87 A C -1.784 175.354 177.584 -0.743 0.000 1.104 87 A CA -0.747 50.981 52.037 -0.516 0.000 0.757 87 A CB 1.794 20.598 19.000 -0.327 0.000 1.313 87 A HN 0.781 nan 8.150 nan 0.000 0.423 88 M N 1.923 121.369 119.600 -0.256 0.000 2.151 88 M HA 0.494 4.974 4.480 0.000 0.000 0.290 88 M C -1.686 174.595 176.300 -0.031 0.000 0.965 88 M CA -0.248 54.982 55.300 -0.117 0.000 0.930 88 M CB 1.719 34.319 32.600 -0.000 0.000 1.560 88 M HN 0.354 nan 8.290 nan 0.000 0.438 89 V N 3.770 123.648 119.914 -0.060 0.000 2.370 89 V HA 0.310 4.430 4.120 0.000 0.000 0.279 89 V C -0.499 175.561 176.094 -0.057 0.000 1.029 89 V CA -0.672 61.577 62.300 -0.086 0.000 0.870 89 V CB 1.355 33.042 31.823 -0.226 0.000 0.984 89 V HN 0.758 nan 8.190 nan 0.000 0.451 90 D N 4.890 125.250 120.400 -0.065 0.000 2.468 90 D HA 0.420 5.060 4.640 0.000 0.000 0.218 90 D C 0.502 176.801 176.300 -0.002 0.000 1.155 90 D CA -0.178 53.798 54.000 -0.040 0.000 0.924 90 D CB 1.107 41.844 40.800 -0.105 0.000 1.029 90 D HN 0.617 nan 8.370 nan 0.000 0.515 91 A N 3.621 126.473 122.820 0.053 0.000 2.827 91 A HA 0.237 4.557 4.320 0.000 0.000 0.300 91 A C 0.341 178.037 177.584 0.187 0.000 1.237 91 A CA -0.597 51.486 52.037 0.078 0.000 0.964 91 A CB -0.622 18.431 19.000 0.089 0.000 1.143 91 A HN 0.573 nan 8.150 nan 0.000 0.554 92 F N 0.182 120.158 119.950 0.043 0.000 2.536 92 F HA 0.033 4.560 4.527 0.000 0.000 0.278 92 F C 2.311 178.167 175.800 0.093 0.000 0.945 92 F CA 1.799 59.844 58.000 0.075 0.000 1.244 92 F CB -0.230 38.826 39.000 0.093 0.000 1.118 92 F HN 0.199 nan 8.300 nan 0.000 0.725 93 T N -0.586 113.923 114.554 -0.075 0.000 2.996 93 T HA -0.063 4.287 4.350 0.000 0.000 0.271 93 T C 1.872 176.494 174.700 -0.130 0.000 1.126 93 T CA 0.945 62.942 62.100 -0.171 0.000 1.103 93 T CB -0.918 68.043 68.868 0.154 0.000 0.870 93 T HN 0.323 nan 8.240 nan 0.000 0.528 94 A N 1.197 123.976 122.820 -0.068 0.000 2.067 94 A HA 0.453 4.773 4.320 0.000 0.000 0.217 94 A C 2.449 179.998 177.584 -0.058 0.000 1.156 94 A CA 0.853 52.879 52.037 -0.018 0.000 0.683 94 A CB -0.893 18.126 19.000 0.031 0.000 0.808 94 A HN 0.603 nan 8.150 nan 0.000 0.455 95 G N -0.315 108.409 108.800 -0.127 0.000 3.042 95 G HA2 0.301 4.262 3.960 0.000 0.000 0.212 95 G HA3 0.301 4.262 3.960 0.000 0.000 0.212 95 G C 1.075 175.884 174.900 -0.152 0.000 1.166 95 G CA 0.812 45.845 45.100 -0.112 0.000 0.767 95 G HN 0.759 nan 8.290 nan 0.000 0.546 96 I N -5.410 115.029 120.570 -0.218 0.000 4.592 96 I HA 0.583 4.753 4.170 0.000 0.000 0.329 96 I C 0.907 176.957 176.117 -0.112 0.000 1.309 96 I CA 0.333 61.522 61.300 -0.186 0.000 1.243 96 I CB 1.033 38.853 38.000 -0.300 0.000 1.241 96 I HN 0.061 nan 8.210 nan 0.000 0.434 97 G N 1.747 110.491 108.800 -0.093 0.000 2.168 97 G HA2 0.225 4.185 3.960 0.000 0.000 0.066 97 G HA3 0.225 4.185 3.960 0.000 0.000 0.066 97 G C -1.078 173.814 174.900 -0.014 0.000 0.769 97 G CA -0.363 44.711 45.100 -0.042 0.000 1.176 97 G HN 0.150 nan 8.290 nan 0.000 0.423 102 Y N 1.401 121.754 120.300 0.089 0.000 2.654 102 Y HA 0.775 5.325 4.550 0.000 0.000 0.328 102 Y C -0.447 175.490 175.900 0.062 0.000 1.174 102 Y CA -0.546 57.602 58.100 0.081 0.000 1.293 102 Y CB 1.740 40.230 38.460 0.049 0.000 1.464 102 Y HN 0.288 nan 8.280 nan 0.000 0.559 103 E N 0.126 119.760 120.200 -0.944 0.000 2.430 103 E HA 0.132 4.482 4.350 0.000 0.000 0.279 103 E C -0.514 175.386 176.600 -1.166 0.000 1.003 103 E CA -0.817 54.977 56.400 -1.010 0.000 0.801 103 E CB 2.291 31.762 29.700 -0.381 0.000 1.313 103 E HN 0.726 nan 8.360 nan 0.000 0.459 104 K N 0.177 120.057 120.400 -0.866 0.000 2.218 104 K HA -0.124 4.196 4.320 0.000 0.000 0.205 104 K C -0.289 175.602 176.600 -1.181 0.000 1.046 104 K CA 1.711 57.424 56.287 -0.957 0.000 0.933 104 K CB 0.105 31.998 32.500 -1.012 0.000 0.728 104 K HN 0.247 nan 8.250 nan 0.000 0.454 105 Y N -0.880 119.280 120.300 -0.233 0.000 2.524 105 Y HA 0.547 5.097 4.550 0.000 0.000 0.347 105 Y C -0.648 175.127 175.900 -0.208 0.000 1.005 105 Y CA -1.248 56.739 58.100 -0.188 0.000 1.025 105 Y CB 1.796 40.145 38.460 -0.186 0.000 1.275 105 Y HN -0.135 nan 8.280 nan 0.000 0.460 106 I N 1.557 122.083 120.570 -0.073 0.000 2.752 106 I HA 0.446 4.616 4.170 0.000 0.000 0.290 106 I C -2.000 173.908 176.117 -0.349 0.000 1.507 106 I CA -0.722 60.465 61.300 -0.190 0.000 1.038 106 I CB 1.453 39.345 38.000 -0.179 0.000 1.390 106 I HN 0.394 nan 8.210 nan 0.000 0.435 107 V N 7.277 127.029 119.914 -0.270 0.000 2.350 107 V HA 0.283 4.403 4.120 0.000 0.000 0.276 107 V C 0.426 176.416 176.094 -0.174 0.000 1.028 107 V CA -0.117 62.048 62.300 -0.225 0.000 0.860 107 V CB 1.128 32.884 31.823 -0.111 0.000 0.990 107 V HN 0.809 nan 8.190 nan 0.000 0.453 108 H N 1.701 120.795 119.070 0.040 0.000 2.482 108 H HA 0.141 4.697 4.556 0.000 0.000 0.286 108 H C 0.189 175.539 175.328 0.038 0.000 1.017 108 H CA 0.661 56.732 56.048 0.039 0.000 1.322 108 H CB 0.493 30.278 29.762 0.038 0.000 1.426 108 H HN 0.642 nan 8.280 nan 0.000 0.546 109 D N -0.551 119.936 120.400 0.145 0.000 2.763 109 D HA 0.178 4.819 4.640 0.000 0.000 0.235 109 D C -0.468 175.889 176.300 0.095 0.000 1.334 109 D CA -0.316 53.746 54.000 0.104 0.000 0.950 109 D CB 1.335 42.193 40.800 0.097 0.000 1.433 109 D HN 0.007 nan 8.370 nan 0.000 0.580 110 L N 2.835 124.107 121.223 0.081 0.000 2.700 110 L HA 0.171 4.511 4.340 0.000 0.000 0.234 110 L C 1.794 178.690 176.870 0.043 0.000 1.156 110 L CA 0.018 54.908 54.840 0.083 0.000 0.946 110 L CB 0.086 42.195 42.059 0.083 0.000 1.216 110 L HN 0.443 nan 8.230 nan 0.000 0.493 111 T N 0.121 114.700 114.554 0.042 0.000 2.721 111 T HA -0.163 4.187 4.350 0.000 0.000 0.268 111 T C 0.446 175.161 174.700 0.026 0.000 1.038 111 T CA 1.678 63.795 62.100 0.028 0.000 1.145 111 T CB -0.378 68.508 68.868 0.030 0.000 0.858 111 T HN 0.589 nan 8.240 nan 0.000 0.459 112 D N -0.990 119.433 120.400 0.038 0.000 2.433 112 D HA 0.398 5.038 4.640 0.000 0.000 0.236 112 D C 0.392 176.720 176.300 0.047 0.000 1.026 112 D CA -0.891 53.130 54.000 0.035 0.000 0.884 112 D CB 0.816 41.640 40.800 0.040 0.000 1.384 112 D HN -0.093 nan 8.370 nan 0.000 0.477 113 I N 0.697 121.283 120.570 0.025 0.000 3.428 113 I HA 0.100 4.270 4.170 0.000 0.000 0.286 113 I C 1.763 177.943 176.117 0.105 0.000 1.287 113 I CA 0.465 61.779 61.300 0.024 0.000 1.396 113 I CB -0.359 37.610 38.000 -0.050 0.000 1.062 113 I HN 0.415 nan 8.210 nan 0.000 0.471 114 R N 0.329 120.880 120.500 0.084 0.000 2.088 114 R HA -0.212 4.128 4.340 0.000 0.000 0.232 114 R C 2.194 178.556 176.300 0.104 0.000 1.136 114 R CA 2.031 58.182 56.100 0.084 0.000 0.926 114 R CB -0.579 29.758 30.300 0.061 0.000 0.837 114 R HN 0.439 nan 8.270 nan 0.000 0.429 115 E N 0.005 120.269 120.200 0.106 0.000 2.153 115 E HA -0.207 4.143 4.350 0.000 0.000 0.194 115 E C 1.757 178.411 176.600 0.091 0.000 0.988 115 E CA 0.836 57.290 56.400 0.090 0.000 0.811 115 E CB -0.048 29.704 29.700 0.087 0.000 0.746 115 E HN 0.206 nan 8.360 nan 0.000 0.466 116 F N 1.250 121.196 119.950 -0.007 0.000 2.095 116 F HA -0.231 4.296 4.527 0.000 0.000 0.298 116 F C 2.119 177.905 175.800 -0.024 0.000 1.104 116 F CA 1.512 59.498 58.000 -0.023 0.000 1.232 116 F CB -0.360 38.622 39.000 -0.031 0.000 0.987 116 F HN 0.123 nan 8.300 nan 0.000 0.475 117 I N 0.750 121.509 120.570 0.315 0.000 2.315 117 I HA -0.199 3.971 4.170 0.000 0.000 0.248 117 I C 2.082 178.234 176.117 0.059 0.000 1.117 117 I CA 1.537 62.955 61.300 0.196 0.000 1.404 117 I CB -0.854 37.241 38.000 0.157 0.000 1.071 117 I HN 0.285 nan 8.210 nan 0.000 0.419 118 E N -0.005 120.223 120.200 0.047 0.000 2.023 118 E HA -0.217 4.133 4.350 0.000 0.000 0.196 118 E C 2.191 178.781 176.600 -0.017 0.000 1.003 118 E CA 2.069 58.482 56.400 0.021 0.000 0.809 118 E CB -0.386 29.335 29.700 0.035 0.000 0.755 118 E HN 0.408 nan 8.360 nan 0.000 0.449 119 V N 1.434 121.313 119.914 -0.059 0.000 2.594 119 V HA -0.222 3.898 4.120 0.000 0.000 0.253 119 V C 2.236 178.213 176.094 -0.196 0.000 1.069 119 V CA 1.180 63.422 62.300 -0.097 0.000 1.082 119 V CB -0.436 31.296 31.823 -0.152 0.000 0.680 119 V HN 0.202 nan 8.190 nan 0.000 0.469 120 L N 0.762 121.856 121.223 -0.213 0.000 2.005 120 L HA -0.081 4.259 4.340 0.000 0.000 0.207 120 L C 2.636 179.410 176.870 -0.160 0.000 1.072 120 L CA 1.809 56.516 54.840 -0.223 0.000 0.744 120 L CB -0.690 41.297 42.059 -0.120 0.000 0.895 120 L HN 0.192 nan 8.230 nan 0.000 0.433 121 R N -0.745 119.707 120.500 -0.079 0.000 2.193 121 R HA -0.144 4.196 4.340 0.000 0.000 0.229 121 R C 2.038 178.298 176.300 -0.066 0.000 1.110 121 R CA 1.039 57.108 56.100 -0.051 0.000 0.988 121 R CB -0.491 29.802 30.300 -0.012 0.000 0.871 121 R HN 0.537 nan 8.270 nan 0.000 0.458 122 Q N 0.814 120.567 119.800 -0.079 0.000 1.990 122 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 122 Q C 2.333 178.260 176.000 -0.122 0.000 0.980 122 Q CA 1.720 57.506 55.803 -0.030 0.000 0.832 122 Q CB -0.544 28.238 28.738 0.073 0.000 0.897 122 Q HN 0.338 nan 8.270 nan 0.000 0.427 123 A N 1.118 123.666 122.820 -0.453 0.000 1.940 123 A HA -0.160 4.160 4.320 0.000 0.000 0.219 123 A C 2.228 179.628 177.584 -0.306 0.000 1.176 123 A CA 1.256 52.861 52.037 -0.719 0.000 0.631 123 A CB -0.778 17.554 19.000 -1.114 0.000 0.814 123 A HN 0.327 nan 8.150 nan 0.000 0.446 124 I N -1.257 119.185 120.570 -0.214 0.000 2.226 124 I HA -0.253 3.917 4.170 0.000 0.000 0.245 124 I C 2.702 178.777 176.117 -0.070 0.000 1.100 124 I CA 1.744 62.972 61.300 -0.120 0.000 1.374 124 I CB -0.359 37.592 38.000 -0.081 0.000 1.057 124 I HN 0.380 nan 8.210 nan 0.000 0.413 125 R N 1.340 121.809 120.500 -0.051 0.000 2.075 125 R HA -0.206 4.134 4.340 0.000 0.000 0.230 125 R C 1.896 178.198 176.300 0.003 0.000 1.140 125 R CA 2.370 58.462 56.100 -0.014 0.000 0.928 125 R CB -0.277 30.024 30.300 0.002 0.000 0.834 125 R HN 0.218 nan 8.270 nan 0.000 0.429 126 D N 0.101 120.517 120.400 0.026 0.000 2.203 126 D HA -0.200 4.440 4.640 0.000 0.000 0.199 126 D C 1.547 177.873 176.300 0.043 0.000 0.997 126 D CA 1.976 56.014 54.000 0.062 0.000 0.863 126 D CB -0.031 40.862 40.800 0.156 0.000 0.928 126 D HN 0.618 nan 8.370 nan 0.000 0.458 127 I N -4.811 115.767 120.570 0.013 0.000 4.240 127 I HA 0.219 4.389 4.170 0.000 0.000 0.331 127 I C 0.137 176.252 176.117 -0.003 0.000 1.381 127 I CA -0.268 61.039 61.300 0.013 0.000 1.136 127 I CB 0.282 38.288 38.000 0.010 0.000 1.137 127 I HN -0.144 nan 8.210 nan 0.000 0.411 128 N N 2.475 121.167 118.700 -0.013 0.000 2.738 128 N HA -0.178 4.562 4.740 0.000 0.000 0.249 128 N C 0.406 175.900 175.510 -0.026 0.000 1.047 128 N CA 0.515 53.555 53.050 -0.017 0.000 0.707 128 N CB -0.363 38.119 38.487 -0.008 0.000 0.937 128 N HN 0.699 nan 8.380 nan 0.000 0.545 129 A N 0.672 123.467 122.820 -0.042 0.000 2.587 129 A HA 0.002 4.322 4.320 0.000 0.000 0.233 129 A C 1.153 178.714 177.584 -0.039 0.000 1.049 129 A CA 0.750 52.757 52.037 -0.050 0.000 0.754 129 A CB 0.383 19.338 19.000 -0.075 0.000 0.977 129 A HN 0.565 nan 8.150 nan 0.000 0.509 130 K N 0.688 121.062 120.400 -0.043 0.000 2.403 130 K HA 0.102 4.422 4.320 0.000 0.000 0.199 130 K C 0.252 176.835 176.600 -0.028 0.000 1.199 130 K CA 0.327 56.590 56.287 -0.039 0.000 0.924 130 K CB 0.459 32.925 32.500 -0.056 0.000 1.137 130 K HN 0.729 nan 8.250 nan 0.000 0.510 131 R N 1.217 121.685 120.500 -0.054 0.000 2.562 131 R HA 0.510 4.850 4.340 0.000 0.000 0.298 131 R C -1.120 175.208 176.300 0.046 0.000 0.961 131 R CA -0.573 55.511 56.100 -0.027 0.000 0.881 131 R CB 2.424 32.532 30.300 -0.320 0.000 1.159 131 R HN -0.183 nan 8.270 nan 0.000 0.450 132 V N 2.686 122.698 119.914 0.164 0.000 2.888 132 V HA 0.424 4.544 4.120 0.000 0.000 0.309 132 V C -0.806 175.400 176.094 0.187 0.000 1.114 132 V CA -0.845 61.531 62.300 0.127 0.000 0.940 132 V CB 2.567 34.434 31.823 0.074 0.000 1.021 132 V HN 0.439 nan 8.190 nan 0.000 0.426 133 V N 4.214 124.199 119.914 0.118 0.000 2.531 133 V HA 0.492 4.612 4.120 0.000 0.000 0.301 133 V C -0.577 175.475 176.094 -0.071 0.000 1.034 133 V CA -0.592 61.741 62.300 0.054 0.000 0.865 133 V CB 2.240 34.078 31.823 0.025 0.000 0.995 133 V HN 0.606 nan 8.190 nan 0.000 0.424 134 V N 3.770 123.719 119.914 0.058 0.000 2.275 134 V HA 0.423 4.543 4.120 0.000 0.000 0.272 134 V C -0.644 175.400 176.094 -0.083 0.000 1.028 134 V CA -0.298 62.005 62.300 0.005 0.000 0.810 134 V CB 1.334 33.190 31.823 0.056 0.000 1.043 134 V HN 0.891 nan 8.190 nan 0.000 0.453 135 D N 3.371 123.649 120.400 -0.204 0.000 2.454 135 D HA 0.483 5.124 4.640 0.000 0.000 0.247 135 D C -0.338 175.946 176.300 -0.025 0.000 1.129 135 D CA 0.169 54.099 54.000 -0.117 0.000 0.877 135 D CB 1.813 42.523 40.800 -0.149 0.000 1.082 135 D HN 0.522 nan 8.370 nan 0.000 0.537 136 S N 2.341 118.030 115.700 -0.018 0.000 2.599 136 S HA 0.363 4.833 4.470 0.000 0.000 0.294 136 S C 0.612 175.113 174.600 -0.166 0.000 1.094 136 S CA -0.684 57.474 58.200 -0.071 0.000 0.931 136 S CB 1.752 64.925 63.200 -0.044 0.000 1.093 136 S HN 0.132 nan 8.310 nan 0.000 0.488 137 V N 3.137 122.906 119.914 -0.242 0.000 2.719 137 V HA -0.002 4.118 4.120 0.000 0.000 0.252 137 V C 2.167 177.852 176.094 -0.683 0.000 1.065 137 V CA 2.585 64.624 62.300 -0.434 0.000 1.086 137 V CB -1.015 30.511 31.823 -0.495 0.000 0.700 137 V HN 1.073 nan 8.190 nan 0.000 0.467 138 T N -0.062 114.186 114.554 -0.510 0.000 2.737 138 T HA -0.210 4.140 4.350 0.000 0.000 0.269 138 T C 1.773 176.076 174.700 -0.663 0.000 1.040 138 T CA 2.221 63.941 62.100 -0.633 0.000 1.142 138 T CB -0.465 68.290 68.868 -0.188 0.000 0.861 138 T HN 0.569 nan 8.240 nan 0.000 0.456 139 T N 2.144 116.464 114.554 -0.389 0.000 2.929 139 T HA 0.074 4.424 4.350 0.000 0.000 0.271 139 T C 1.733 176.256 174.700 -0.294 0.000 1.085 139 T CA 0.630 62.582 62.100 -0.247 0.000 1.125 139 T CB -0.329 68.476 68.868 -0.106 0.000 0.874 139 T HN 0.336 nan 8.240 nan 0.000 0.494 140 L N 0.322 121.256 121.223 -0.482 0.000 2.478 140 L HA 0.034 4.374 4.340 0.000 0.000 0.223 140 L C 1.318 178.043 176.870 -0.242 0.000 1.140 140 L CA 0.870 55.485 54.840 -0.375 0.000 0.842 140 L CB -0.118 41.665 42.059 -0.460 0.000 0.953 140 L HN 0.522 nan 8.230 nan 0.000 0.452 141 Y N -5.004 115.238 120.300 -0.097 0.000 2.890 141 Y HA 0.285 4.835 4.550 0.000 0.000 0.266 141 Y C 1.296 177.166 175.900 -0.049 0.000 1.090 141 Y CA -1.121 56.935 58.100 -0.074 0.000 1.258 141 Y CB -1.196 37.213 38.460 -0.085 0.000 1.346 141 Y HN -0.109 nan 8.280 nan 0.000 0.578 142 I N 1.317 121.903 120.570 0.027 0.000 2.335 142 I HA -0.275 3.895 4.170 0.000 0.000 0.251 142 I C 0.813 176.969 176.117 0.066 0.000 1.129 142 I CA 1.878 63.219 61.300 0.069 0.000 1.402 142 I CB 0.150 38.142 38.000 -0.013 0.000 1.069 142 I HN 0.334 nan 8.210 nan 0.000 0.424 143 N N 0.807 119.533 118.700 0.044 0.000 2.236 143 N HA 0.055 4.795 4.740 0.000 0.000 0.196 143 N C -0.249 175.284 175.510 0.038 0.000 1.114 143 N CA 0.309 53.379 53.050 0.033 0.000 0.859 143 N CB 0.553 39.049 38.487 0.016 0.000 0.982 143 N HN 0.173 nan 8.380 nan 0.000 0.493 144 K N 0.409 120.848 120.400 0.064 0.000 3.207 144 K HA 0.246 4.566 4.320 0.000 0.000 0.166 144 K C -1.827 174.809 176.600 0.060 0.000 1.079 144 K CA -1.427 54.891 56.287 0.052 0.000 0.818 144 K CB 1.737 34.264 32.500 0.046 0.000 0.967 144 K HN -0.096 nan 8.250 nan 0.000 0.594 145 P HA -0.242 nan 4.420 nan 0.000 0.217 145 P C 0.932 178.185 177.300 -0.079 0.000 1.148 145 P CA 1.163 64.253 63.100 -0.017 0.000 0.828 145 P CB 0.419 32.116 31.700 -0.004 0.000 0.783 146 A N -1.112 121.680 122.820 -0.047 0.000 2.067 146 A HA -0.064 4.256 4.320 0.000 0.000 0.219 146 A C 2.111 179.654 177.584 -0.069 0.000 1.158 146 A CA 1.347 53.352 52.037 -0.055 0.000 0.661 146 A CB -1.062 17.918 19.000 -0.032 0.000 0.801 146 A HN 0.103 nan 8.150 nan 0.000 0.452 147 M N -0.904 118.660 119.600 -0.061 0.000 2.556 147 M HA 0.322 4.802 4.480 0.000 0.000 0.245 147 M C 1.953 178.183 176.300 -0.116 0.000 1.128 147 M CA 0.428 55.695 55.300 -0.055 0.000 1.069 147 M CB -0.488 32.107 32.600 -0.008 0.000 1.469 147 M HN 0.397 nan 8.290 nan 0.000 0.494 148 A N 0.069 122.724 122.820 -0.274 0.000 1.877 148 A HA -0.209 4.111 4.320 0.000 0.000 0.216 148 A C 2.264 179.613 177.584 -0.391 0.000 1.186 148 A CA 1.951 53.583 52.037 -0.675 0.000 0.620 148 A CB -0.614 17.656 19.000 -1.216 0.000 0.822 148 A HN 0.515 nan 8.150 nan 0.000 0.443 149 R N -0.173 120.184 120.500 -0.239 0.000 2.080 149 R HA -0.143 4.197 4.340 0.000 0.000 0.236 149 R C 2.363 178.616 176.300 -0.079 0.000 1.137 149 R CA 2.123 58.146 56.100 -0.128 0.000 0.943 149 R CB -0.448 29.802 30.300 -0.083 0.000 0.846 149 R HN 0.467 nan 8.270 nan 0.000 0.431 150 S N 0.595 116.254 115.700 -0.068 0.000 2.368 150 S HA -0.124 4.347 4.470 0.000 0.000 0.225 150 S C 1.933 176.514 174.600 -0.032 0.000 1.030 150 S CA 1.481 59.658 58.200 -0.037 0.000 0.999 150 S CB -0.234 62.947 63.200 -0.031 0.000 0.844 150 S HN 0.313 nan 8.310 nan 0.000 0.459 151 I N 1.328 121.870 120.570 -0.047 0.000 2.163 151 I HA -0.183 3.987 4.170 0.000 0.000 0.243 151 I C 2.007 178.101 176.117 -0.039 0.000 1.085 151 I CA 0.958 62.231 61.300 -0.045 0.000 1.347 151 I CB -0.358 37.639 38.000 -0.004 0.000 1.044 151 I HN 0.260 nan 8.210 nan 0.000 0.408 152 I N 0.589 121.146 120.570 -0.023 0.000 2.226 152 I HA -0.256 3.914 4.170 0.000 0.000 0.245 152 I C 2.523 178.704 176.117 0.108 0.000 1.100 152 I CA 1.782 63.112 61.300 0.050 0.000 1.374 152 I CB -0.977 37.056 38.000 0.054 0.000 1.057 152 I HN 0.249 nan 8.210 nan 0.000 0.413 153 L N -0.219 121.035 121.223 0.052 0.000 2.056 153 L HA -0.217 4.123 4.340 0.000 0.000 0.207 153 L C 2.640 179.544 176.870 0.057 0.000 1.078 153 L CA 1.191 56.063 54.840 0.054 0.000 0.749 153 L CB -0.597 41.477 42.059 0.025 0.000 0.901 153 L HN 0.275 nan 8.230 nan 0.000 0.433 154 Q N 0.030 119.853 119.800 0.039 0.000 2.020 154 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 154 Q C 2.379 178.420 176.000 0.069 0.000 0.982 154 Q CA 1.448 57.275 55.803 0.039 0.000 0.838 154 Q CB -0.186 28.563 28.738 0.018 0.000 0.899 154 Q HN 0.481 nan 8.270 nan 0.000 0.423 155 L N 0.720 121.991 121.223 0.081 0.000 2.131 155 L HA -0.211 4.129 4.340 0.000 0.000 0.210 155 L C 2.531 179.536 176.870 0.224 0.000 1.092 155 L CA 1.095 56.026 54.840 0.152 0.000 0.759 155 L CB -0.427 41.699 42.059 0.112 0.000 0.903 155 L HN 0.225 nan 8.230 nan 0.000 0.435 156 K N 0.666 121.191 120.400 0.207 0.000 2.002 156 K HA -0.241 4.079 4.320 0.000 0.000 0.209 156 K C 2.353 178.994 176.600 0.069 0.000 1.048 156 K CA 1.435 57.801 56.287 0.132 0.000 0.930 156 K CB -0.077 32.483 32.500 0.100 0.000 0.714 156 K HN 0.118 nan 8.250 nan 0.000 0.438 157 R N 0.518 121.055 120.500 0.061 0.000 2.083 157 R HA -0.131 4.209 4.340 0.000 0.000 0.237 157 R C 2.105 178.430 176.300 0.042 0.000 1.137 157 R CA 1.714 57.838 56.100 0.040 0.000 0.951 157 R CB -0.294 30.027 30.300 0.035 0.000 0.851 157 R HN 0.101 nan 8.270 nan 0.000 0.434 158 V N 1.554 121.504 119.914 0.059 0.000 2.255 158 V HA -0.281 3.839 4.120 0.000 0.000 0.247 158 V C 2.464 178.587 176.094 0.050 0.000 1.051 158 V CA 1.926 64.260 62.300 0.057 0.000 1.018 158 V CB -0.472 31.398 31.823 0.078 0.000 0.641 158 V HN 0.331 nan 8.190 nan 0.000 0.445 159 L N 0.095 121.357 121.223 0.066 0.000 1.994 159 L HA -0.153 4.187 4.340 0.000 0.000 0.208 159 L C 2.774 179.652 176.870 0.013 0.000 1.071 159 L CA 1.718 56.584 54.840 0.044 0.000 0.745 159 L CB -0.920 41.172 42.059 0.054 0.000 0.892 159 L HN 0.350 nan 8.230 nan 0.000 0.431 160 A N 0.366 123.189 122.820 0.005 0.000 1.940 160 A HA -0.155 4.165 4.320 0.000 0.000 0.219 160 A C 2.398 179.983 177.584 0.000 0.000 1.176 160 A CA 1.829 53.862 52.037 -0.007 0.000 0.631 160 A CB -1.332 17.662 19.000 -0.010 0.000 0.814 160 A HN 0.475 nan 8.150 nan 0.000 0.446 161 G N -0.425 108.380 108.800 0.008 0.000 2.418 161 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 161 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 161 G C 1.592 176.494 174.900 0.004 0.000 1.158 161 G CA 1.833 46.938 45.100 0.008 0.000 0.771 161 G HN 0.787 nan 8.290 nan 0.000 0.545 162 T N -1.977 112.580 114.554 0.005 0.000 3.215 162 T HA 0.374 4.724 4.350 0.000 0.000 0.254 162 T C 1.772 176.469 174.700 -0.005 0.000 1.149 162 T CA 0.867 62.967 62.100 -0.001 0.000 1.042 162 T CB -0.135 68.731 68.868 -0.004 0.000 0.966 162 T HN 1.393 nan 8.240 nan 0.000 0.534 163 G N 0.143 108.941 108.800 -0.004 0.000 2.143 163 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 163 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 163 G C 0.238 175.134 174.900 -0.006 0.000 0.991 163 G CA -0.181 44.916 45.100 -0.006 0.000 0.689 163 G HN 0.723 nan 8.290 nan 0.000 0.522 164 C N 0.623 119.920 119.300 -0.004 0.000 2.459 164 C HA 0.735 5.195 4.460 0.000 0.000 0.374 164 C C 0.911 175.902 174.990 0.001 0.000 1.241 164 C CA 0.129 59.148 59.018 0.001 0.000 2.352 164 C CB 1.069 28.812 27.740 0.005 0.000 2.490 164 C HN 0.505 nan 8.230 nan 0.000 0.583 165 T N 2.525 117.099 114.554 0.033 0.000 2.792 165 T HA 0.495 4.845 4.350 0.000 0.000 0.280 165 T C -0.418 174.327 174.700 0.075 0.000 0.990 165 T CA -0.157 61.966 62.100 0.038 0.000 0.960 165 T CB 1.272 70.196 68.868 0.094 0.000 0.939 165 T HN 0.681 nan 8.240 nan 0.000 0.439 166 S N 2.226 117.869 115.700 -0.095 0.000 2.566 166 S HA 0.661 5.131 4.470 0.000 0.000 0.298 166 S C -0.574 173.835 174.600 -0.317 0.000 1.083 166 S CA -0.756 57.345 58.200 -0.165 0.000 0.978 166 S CB 1.076 64.067 63.200 -0.348 0.000 1.073 166 S HN 0.569 nan 8.310 nan 0.000 0.491 167 I N 2.992 123.431 120.570 -0.218 0.000 2.382 167 I HA 0.342 4.513 4.170 0.000 0.000 0.285 167 I C -1.247 174.895 176.117 0.042 0.000 1.007 167 I CA -0.467 60.706 61.300 -0.211 0.000 1.142 167 I CB 0.764 38.630 38.000 -0.225 0.000 1.289 167 I HN 0.423 nan 8.210 nan 0.000 0.453 168 F N 6.031 125.925 119.950 -0.093 0.000 2.424 168 F HA 0.262 4.789 4.527 0.000 0.000 0.356 168 F C 0.457 176.209 175.800 -0.079 0.000 1.110 168 F CA -0.873 57.085 58.000 -0.070 0.000 1.161 168 F CB 0.940 39.913 39.000 -0.045 0.000 1.115 168 F HN 0.022 nan 8.300 nan 0.000 0.507 169 V N 3.241 123.218 119.914 0.105 0.000 2.461 169 V HA 0.250 4.370 4.120 0.000 0.000 0.275 169 V C 0.232 176.339 176.094 0.023 0.000 1.047 169 V CA -0.329 61.990 62.300 0.032 0.000 0.955 169 V CB 1.309 33.144 31.823 0.019 0.000 0.988 169 V HN 0.771 nan 8.190 nan 0.000 0.471 170 S N 5.143 120.859 115.700 0.028 0.000 2.456 170 S HA 0.441 4.911 4.470 0.000 0.000 0.316 170 S C -0.414 174.204 174.600 0.030 0.000 1.089 170 S CA -0.777 57.446 58.200 0.038 0.000 1.101 170 S CB 0.840 64.085 63.200 0.075 0.000 0.995 170 S HN 0.779 nan 8.310 nan 0.000 0.468 171 Q N 2.990 122.801 119.800 0.019 0.000 2.279 171 Q HA 0.482 4.822 4.340 0.000 0.000 0.256 171 Q C -0.860 175.154 176.000 0.023 0.000 0.937 171 Q CA -0.586 55.229 55.803 0.021 0.000 0.933 171 Q CB 1.517 30.263 28.738 0.013 0.000 1.189 171 Q HN 0.475 nan 8.270 nan 0.000 0.417 172 V N 2.069 121.993 119.914 0.018 0.000 2.555 172 V HA 0.343 4.463 4.120 0.000 0.000 0.302 172 V C -0.072 176.020 176.094 -0.002 0.000 1.038 172 V CA -0.567 61.734 62.300 0.002 0.000 0.887 172 V CB 1.957 33.770 31.823 -0.016 0.000 0.991 172 V HN 0.769 nan 8.190 nan 0.000 0.434 179 F N 0.540 120.374 119.950 -0.192 0.000 2.717 179 F HA 0.573 5.100 4.527 0.000 0.000 0.297 179 F C 1.515 177.259 175.800 -0.094 0.000 1.113 179 F CA 0.470 58.371 58.000 -0.165 0.000 1.319 179 F CB 1.161 40.036 39.000 -0.207 0.000 1.097 179 F HN 1.032 nan 8.300 nan 0.000 0.595 183 G N 0.483 109.371 108.800 0.147 0.000 2.302 183 G HA2 -0.384 3.576 3.960 0.000 0.000 0.263 183 G HA3 -0.384 3.576 3.960 0.000 0.000 0.263 183 G C 0.981 175.930 174.900 0.083 0.000 0.995 183 G CA 0.605 45.808 45.100 0.172 0.000 0.622 183 G HN 0.417 nan 8.290 nan 0.000 0.538 184 V N 2.056 121.962 119.914 -0.012 0.000 2.255 184 V HA -0.213 3.908 4.120 0.000 0.000 0.247 184 V C 2.757 178.848 176.094 -0.006 0.000 1.051 184 V CA 3.049 65.332 62.300 -0.028 0.000 1.018 184 V CB -0.512 31.277 31.823 -0.056 0.000 0.641 184 V HN 0.867 nan 8.190 nan 0.000 0.445 185 E N -1.087 119.079 120.200 -0.056 0.000 2.338 185 E HA -0.211 4.139 4.350 0.000 0.000 0.197 185 E C 1.800 178.261 176.600 -0.233 0.000 1.007 185 E CA 1.266 57.579 56.400 -0.146 0.000 0.849 185 E CB -0.325 29.300 29.700 -0.124 0.000 0.774 185 E HN 0.723 nan 8.360 nan 0.000 0.506 186 H N 0.208 119.282 119.070 0.006 0.000 2.520 186 H HA 0.130 4.686 4.556 0.000 0.000 0.279 186 H C 2.220 177.545 175.328 -0.005 0.000 0.990 186 H CA 1.028 57.078 56.048 0.003 0.000 1.288 186 H CB 0.350 30.114 29.762 0.003 0.000 1.446 186 H HN 0.363 nan 8.280 nan 0.000 0.538 187 G N 1.674 110.532 108.800 0.097 0.000 2.408 187 G HA2 -0.053 3.907 3.960 0.000 0.000 0.215 187 G HA3 -0.053 3.907 3.960 0.000 0.000 0.215 187 G C 0.997 175.917 174.900 0.034 0.000 1.156 187 G CA 0.733 45.870 45.100 0.061 0.000 0.793 187 G HN 0.232 nan 8.290 nan 0.000 0.535 188 V N -1.651 118.271 119.914 0.014 0.000 3.376 188 V HA 0.267 4.387 4.120 0.000 0.000 0.303 188 V C 0.760 176.818 176.094 -0.061 0.000 1.100 188 V CA -0.015 62.265 62.300 -0.033 0.000 1.126 188 V CB 0.995 32.784 31.823 -0.057 0.000 1.085 188 V HN 0.104 nan 8.190 nan 0.000 0.480 189 D N 1.461 121.803 120.400 -0.097 0.000 2.216 189 D HA 0.215 4.855 4.640 0.000 0.000 0.208 189 D C 0.780 177.016 176.300 -0.106 0.000 0.960 189 D CA 1.612 55.560 54.000 -0.086 0.000 0.861 189 D CB 0.536 41.281 40.800 -0.092 0.000 0.985 189 D HN 0.872 nan 8.370 nan 0.000 0.493 190 G N 0.000 108.710 108.800 -0.150 0.000 2.642 190 G HA2 0.657 4.618 3.960 0.000 0.000 0.293 190 G HA3 0.657 4.618 3.960 0.000 0.000 0.293 190 G C -1.240 173.525 174.900 -0.224 0.000 1.341 190 G CA -0.518 44.472 45.100 -0.183 0.000 0.916 190 G HN -0.007 nan 8.290 nan 0.000 0.474 191 I N 0.902 121.313 120.570 -0.265 0.000 2.512 191 I HA 0.371 4.541 4.170 0.000 0.000 0.287 191 I C -0.952 174.989 176.117 -0.293 0.000 1.069 191 I CA -0.466 60.626 61.300 -0.347 0.000 1.056 191 I CB 2.227 39.875 38.000 -0.587 0.000 1.229 191 I HN 0.185 nan 8.210 nan 0.000 0.429 192 I N 5.870 126.278 120.570 -0.270 0.000 2.410 192 I HA 0.427 4.597 4.170 0.000 0.000 0.286 192 I C -0.234 175.780 176.117 -0.172 0.000 1.009 192 I CA -0.595 60.574 61.300 -0.219 0.000 1.111 192 I CB 1.954 39.771 38.000 -0.305 0.000 1.262 192 I HN 0.523 nan 8.210 nan 0.000 0.443 193 R N 7.148 127.636 120.500 -0.019 0.000 2.346 193 R HA 0.666 5.006 4.340 0.000 0.000 0.311 193 R C -1.587 174.754 176.300 0.069 0.000 0.983 193 R CA -0.403 55.744 56.100 0.078 0.000 0.880 193 R CB 1.049 31.519 30.300 0.284 0.000 1.100 193 R HN 0.602 nan 8.270 nan 0.000 0.453 194 L N 4.180 125.433 121.223 0.050 0.000 2.296 194 L HA 0.469 4.809 4.340 0.000 0.000 0.286 194 L C -0.505 176.477 176.870 0.187 0.000 1.023 194 L CA -0.777 54.151 54.840 0.147 0.000 0.812 194 L CB 1.723 43.839 42.059 0.095 0.000 1.223 194 L HN 0.643 nan 8.230 nan 0.000 0.421 195 D N 3.077 123.619 120.400 0.238 0.000 2.340 195 D HA 0.549 5.189 4.640 0.000 0.000 0.240 195 D C -1.082 175.280 176.300 0.102 0.000 1.001 195 D CA -0.412 53.675 54.000 0.146 0.000 0.888 195 D CB 3.419 44.297 40.800 0.129 0.000 1.310 195 D HN 0.133 nan 8.370 nan 0.000 0.474 196 L N 2.042 123.297 121.223 0.054 0.000 2.471 196 L HA 0.320 4.660 4.340 0.000 0.000 0.263 196 L C -1.526 175.350 176.870 0.011 0.000 0.985 196 L CA -0.300 54.548 54.840 0.014 0.000 0.868 196 L CB 1.116 43.187 42.059 0.020 0.000 1.203 196 L HN 0.145 nan 8.230 nan 0.000 0.429 197 D N 3.419 123.821 120.400 0.004 0.000 2.362 197 D HA 0.227 4.867 4.640 0.000 0.000 0.247 197 D C -0.876 175.424 176.300 -0.001 0.000 1.050 197 D CA -0.322 53.682 54.000 0.007 0.000 0.839 197 D CB 2.596 43.406 40.800 0.016 0.000 1.283 197 D HN 0.493 nan 8.370 nan 0.000 0.477 198 E N 2.344 122.544 120.200 0.000 0.000 2.180 198 E HA 0.295 4.646 4.350 0.000 0.000 0.283 198 E C -0.723 175.876 176.600 -0.000 0.000 1.061 198 E CA -0.216 56.183 56.400 -0.002 0.000 0.861 198 E CB 0.547 30.246 29.700 -0.001 0.000 1.056 198 E HN 0.369 nan 8.360 nan 0.000 0.407 199 I N 4.498 125.067 120.570 -0.002 0.000 2.439 199 I HA 0.118 4.288 4.170 0.000 0.000 0.285 199 I C -0.491 175.624 176.117 -0.002 0.000 1.021 199 I CA -0.645 60.655 61.300 -0.001 0.000 1.091 199 I CB 1.695 39.695 38.000 0.001 0.000 1.242 199 I HN 0.602 nan 8.210 nan 0.000 0.439 200 D N 5.415 125.814 120.400 -0.001 0.000 2.708 200 D HA -0.191 4.449 4.640 0.000 0.000 0.236 200 D C 1.074 177.372 176.300 -0.003 0.000 1.146 200 D CA 1.546 55.544 54.000 -0.002 0.000 0.662 200 D CB -0.703 40.096 40.800 -0.002 0.000 1.059 200 D HN 1.183 nan 8.370 nan 0.000 0.428 201 G N 0.266 109.064 108.800 -0.003 0.000 2.148 201 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 201 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 201 G C 0.044 174.941 174.900 -0.005 0.000 0.981 201 G CA 0.700 45.798 45.100 -0.003 0.000 0.670 201 G HN 0.632 nan 8.290 nan 0.000 0.528 202 E N -0.405 119.791 120.200 -0.006 0.000 2.308 202 E HA 0.559 4.910 4.350 0.000 0.000 0.275 202 E C -0.043 176.550 176.600 -0.012 0.000 0.890 202 E CA -1.033 55.362 56.400 -0.009 0.000 0.754 202 E CB 1.070 30.764 29.700 -0.011 0.000 1.207 202 E HN 0.184 nan 8.360 nan 0.000 0.426 203 L N 4.035 125.249 121.223 -0.015 0.000 2.360 203 L HA 0.319 4.659 4.340 0.000 0.000 0.276 203 L C -0.000 176.848 176.870 -0.036 0.000 1.121 203 L CA -0.246 54.582 54.840 -0.020 0.000 0.845 203 L CB 0.365 42.413 42.059 -0.018 0.000 1.143 203 L HN 0.262 nan 8.230 nan 0.000 0.452 204 K N 4.828 125.205 120.400 -0.039 0.000 2.292 204 K HA 0.489 4.809 4.320 0.000 0.000 0.257 204 K C -0.510 176.031 176.600 -0.097 0.000 0.940 204 K CA -0.637 55.615 56.287 -0.059 0.000 0.811 204 K CB 2.196 34.678 32.500 -0.029 0.000 1.120 204 K HN 0.492 nan 8.250 nan 0.000 0.428 205 R N 0.856 121.228 120.500 -0.213 0.000 2.404 205 R HA 0.423 4.763 4.340 0.000 0.000 0.291 205 R C 0.035 176.176 176.300 -0.265 0.000 1.025 205 R CA -0.411 55.437 56.100 -0.421 0.000 0.991 205 R CB 1.205 30.872 30.300 -1.054 0.000 1.053 205 R HN 0.823 nan 8.270 nan 0.000 0.479 206 S N 2.372 118.097 115.700 0.043 0.000 2.550 206 S HA 0.549 5.019 4.470 0.000 0.000 0.270 206 S C -1.151 173.779 174.600 0.549 0.000 1.145 206 S CA -1.032 57.372 58.200 0.341 0.000 0.852 206 S CB 1.603 64.918 63.200 0.191 0.000 1.119 206 S HN 0.549 nan 8.310 nan 0.000 0.465 207 L N 2.439 123.945 121.223 0.471 0.000 2.370 207 L HA 0.876 5.216 4.340 0.000 0.000 0.266 207 L C -1.588 175.406 176.870 0.207 0.000 1.002 207 L CA -1.102 53.896 54.840 0.263 0.000 0.818 207 L CB 1.685 43.795 42.059 0.086 0.000 1.325 207 L HN 0.960 nan 8.230 nan 0.000 0.418 208 I N 3.593 124.257 120.570 0.157 0.000 2.680 208 I HA 0.305 4.475 4.170 0.000 0.000 0.291 208 I C -1.364 174.809 176.117 0.092 0.000 1.244 208 I CA -0.655 60.729 61.300 0.140 0.000 1.042 208 I CB 2.242 40.356 38.000 0.190 0.000 1.277 208 I HN 0.327 nan 8.210 nan 0.000 0.423 209 V N 8.314 128.226 119.914 -0.002 0.000 2.356 209 V HA 0.055 4.175 4.120 0.000 0.000 0.258 209 V C 0.601 176.584 176.094 -0.186 0.000 1.065 209 V CA 0.016 62.218 62.300 -0.163 0.000 0.935 209 V CB 0.835 32.453 31.823 -0.343 0.000 1.061 209 V HN 0.839 nan 8.190 nan 0.000 0.484 210 W N 4.766 125.923 121.300 -0.239 0.000 2.523 210 W HA 0.163 4.824 4.660 0.000 0.000 0.278 210 W C 0.929 177.339 176.519 -0.182 0.000 1.236 210 W CA 0.543 57.788 57.345 -0.166 0.000 1.306 210 W CB 0.572 29.882 29.460 -0.249 0.000 1.101 210 W HN 0.458 nan 8.180 nan 0.000 0.577 211 K N 0.309 120.630 120.400 -0.131 0.000 2.557 211 K HA 0.340 4.660 4.320 0.000 0.000 0.261 211 K C -1.666 174.791 176.600 -0.239 0.000 0.932 211 K CA -0.556 55.660 56.287 -0.118 0.000 0.829 211 K CB 1.600 34.073 32.500 -0.046 0.000 1.358 211 K HN -0.184 nan 8.250 nan 0.000 0.430 212 M N 4.226 123.737 119.600 -0.149 0.000 2.299 212 M HA 0.323 4.803 4.480 0.000 0.000 0.210 212 M C -1.452 174.840 176.300 -0.012 0.000 0.981 212 M CA -0.310 54.912 55.300 -0.130 0.000 1.014 212 M CB 0.953 33.421 32.600 -0.220 0.000 2.651 212 M HN 0.533 nan 8.290 nan 0.000 0.426 213 R N 1.706 122.189 120.500 -0.028 0.000 2.640 213 R HA 0.470 4.810 4.340 0.000 0.000 0.270 213 R C 1.057 177.356 176.300 -0.003 0.000 1.024 213 R CA 1.324 57.419 56.100 -0.008 0.000 1.085 213 R CB -0.132 30.156 30.300 -0.021 0.000 0.963 213 R HN 1.087 nan 8.270 nan 0.000 0.426 214 G N 0.508 109.313 108.800 0.008 0.000 2.143 214 G HA2 -0.280 3.680 3.960 0.000 0.000 0.249 214 G HA3 -0.280 3.680 3.960 0.000 0.000 0.249 214 G C 0.205 175.117 174.900 0.020 0.000 0.981 214 G CA 0.722 45.828 45.100 0.009 0.000 0.665 214 G HN 0.845 nan 8.290 nan 0.000 0.528 215 T N -1.142 113.433 114.554 0.035 0.000 2.775 215 T HA 0.617 4.967 4.350 0.000 0.000 0.320 215 T C -0.007 174.715 174.700 0.037 0.000 1.597 215 T CA 0.960 63.087 62.100 0.045 0.000 1.022 215 T CB 0.918 69.816 68.868 0.050 0.000 1.485 215 T HN 1.540 nan 8.240 nan 0.000 0.494 216 S N 1.712 117.419 115.700 0.011 0.000 2.646 216 S HA 0.866 5.336 4.470 0.000 0.000 0.276 216 S C -0.494 173.898 174.600 -0.346 0.000 1.222 216 S CA -0.195 57.933 58.200 -0.121 0.000 1.014 216 S CB 0.650 63.882 63.200 0.052 0.000 0.991 216 S HN 1.172 nan 8.310 nan 0.000 0.533 217 H N -1.734 117.048 119.070 -0.480 0.000 2.981 217 H HA 0.669 5.225 4.556 0.000 0.000 0.327 217 H C -0.570 174.484 175.328 -0.457 0.000 1.342 217 H CA -0.764 54.806 56.048 -0.798 0.000 1.123 217 H CB 0.554 30.090 29.762 -0.377 0.000 1.851 217 H HN 0.647 nan 8.280 nan 0.000 0.531 218 S N 0.318 115.960 115.700 -0.097 0.000 2.552 218 S HA 0.051 4.521 4.470 0.000 0.000 0.289 218 S C 0.466 175.153 174.600 0.146 0.000 1.304 218 S CA -0.380 57.906 58.200 0.144 0.000 1.063 218 S CB -0.043 63.358 63.200 0.335 0.000 0.848 218 S HN 0.597 nan 8.310 nan 0.000 0.499 219 M N 4.228 123.855 119.600 0.046 0.000 2.404 219 M HA 0.243 4.723 4.480 0.000 0.000 0.271 219 M C 0.362 176.610 176.300 -0.087 0.000 1.128 219 M CA 0.310 55.585 55.300 -0.042 0.000 0.982 219 M CB -0.570 31.972 32.600 -0.096 0.000 1.445 219 M HN 0.531 nan 8.290 nan 0.000 0.495 220 R N 0.695 121.145 120.500 -0.083 0.000 2.720 220 R HA 0.529 4.869 4.340 0.000 0.000 0.272 220 R C 0.114 176.155 176.300 -0.431 0.000 0.991 220 R CA -0.786 55.162 56.100 -0.253 0.000 1.010 220 R CB 1.976 32.105 30.300 -0.285 0.000 1.141 220 R HN 0.106 nan 8.270 nan 0.000 0.494 221 R N 2.155 122.460 120.500 -0.325 0.000 2.216 221 R HA 0.139 4.479 4.340 0.000 0.000 0.332 221 R C -0.835 175.305 176.300 -0.268 0.000 1.056 221 R CA -0.271 55.718 56.100 -0.186 0.000 0.901 221 R CB 0.427 30.710 30.300 -0.027 0.000 1.039 221 R HN 0.590 nan 8.270 nan 0.000 0.456 222 H N 5.556 124.717 119.070 0.151 0.000 2.459 222 H HA 0.306 4.862 4.556 0.000 0.000 0.332 222 H C -2.159 173.336 175.328 0.278 0.000 1.094 222 H CA -2.203 53.959 56.048 0.191 0.000 1.224 222 H CB 1.692 31.561 29.762 0.178 0.000 1.449 222 H HN 0.535 nan 8.280 nan 0.000 0.484 223 P HA 0.159 nan 4.420 nan 0.000 0.274 223 P C -0.648 177.008 177.300 0.593 0.000 1.246 223 P CA -0.141 63.176 63.100 0.362 0.000 0.795 223 P CB 0.940 32.771 31.700 0.219 0.000 1.006 224 F N -1.888 118.252 119.950 0.318 0.000 2.693 224 F HA 0.613 5.141 4.527 0.000 0.000 0.309 224 F C -1.704 174.260 175.800 0.272 0.000 1.129 224 F CA -1.016 57.161 58.000 0.294 0.000 0.948 224 F CB 1.193 40.284 39.000 0.152 0.000 1.315 224 F HN 0.043 nan 8.300 nan 0.000 0.447 225 D N 2.102 122.742 120.400 0.400 0.000 2.433 225 D HA 0.545 5.185 4.640 0.000 0.000 0.236 225 D C -0.741 175.737 176.300 0.296 0.000 1.026 225 D CA -0.195 53.935 54.000 0.217 0.000 0.884 225 D CB 3.133 44.086 40.800 0.255 0.000 1.384 225 D HN 0.578 nan 8.370 nan 0.000 0.477 226 I N 1.231 121.925 120.570 0.207 0.000 2.359 226 I HA 0.252 4.422 4.170 0.000 0.000 0.294 226 I C 0.703 176.924 176.117 0.175 0.000 0.987 226 I CA -0.231 61.207 61.300 0.230 0.000 1.225 226 I CB 1.640 39.776 38.000 0.226 0.000 1.366 226 I HN 0.369 nan 8.210 nan 0.000 0.466 227 T N -0.276 114.379 114.554 0.168 0.000 2.858 227 T HA 0.283 4.633 4.350 0.000 0.000 0.285 227 T C 0.568 175.378 174.700 0.184 0.000 1.052 227 T CA -0.734 61.453 62.100 0.146 0.000 1.009 227 T CB 1.684 70.622 68.868 0.118 0.000 1.241 227 T HN 0.417 nan 8.240 nan 0.000 0.542 228 D N 0.295 120.764 120.400 0.115 0.000 2.221 228 D HA -0.060 4.580 4.640 0.000 0.000 0.204 228 D C 1.190 177.565 176.300 0.124 0.000 0.982 228 D CA 1.228 55.272 54.000 0.074 0.000 0.857 228 D CB 0.089 40.883 40.800 -0.010 0.000 0.934 228 D HN 0.561 nan 8.370 nan 0.000 0.475 229 K N -0.090 120.370 120.400 0.100 0.000 2.399 229 K HA 0.373 4.693 4.320 0.000 0.000 0.204 229 K C 0.798 177.443 176.600 0.074 0.000 1.023 229 K CA -0.010 56.314 56.287 0.062 0.000 1.127 229 K CB 1.489 34.037 32.500 0.080 0.000 0.856 229 K HN 0.094 nan 8.250 nan 0.000 0.514 230 G N 1.438 110.241 108.800 0.005 0.000 2.447 230 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 230 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 230 G C -0.733 174.195 174.900 0.046 0.000 1.261 230 G CA -1.043 44.015 45.100 -0.070 0.000 1.000 230 G HN 0.067 nan 8.290 nan 0.000 0.515 231 I N 0.674 121.271 120.570 0.045 0.000 2.581 231 I HA 0.535 4.705 4.170 0.000 0.000 0.288 231 I C 0.373 176.505 176.117 0.024 0.000 1.047 231 I CA -0.298 61.055 61.300 0.088 0.000 1.374 231 I CB 1.031 39.054 38.000 0.040 0.000 1.423 231 I HN 0.373 nan 8.210 nan 0.000 0.549 232 I N 5.846 126.445 120.570 0.048 0.000 2.497 232 I HA 0.268 4.438 4.170 0.000 0.000 0.284 232 I C -0.670 175.282 176.117 -0.274 0.000 1.060 232 I CA -0.578 60.644 61.300 -0.130 0.000 1.071 232 I CB 1.775 39.695 38.000 -0.133 0.000 1.216 232 I HN 0.162 nan 8.210 nan 0.000 0.442 233 V N 5.982 125.720 119.914 -0.293 0.000 2.617 233 V HA 0.298 4.418 4.120 0.000 0.000 0.298 233 V C -0.827 174.991 176.094 -0.459 0.000 1.048 233 V CA -0.526 61.644 62.300 -0.217 0.000 0.964 233 V CB 1.406 33.181 31.823 -0.079 0.000 1.004 233 V HN 0.418 nan 8.190 nan 0.000 0.466 234 Y N 3.823 124.200 120.300 0.128 0.000 2.721 234 Y HA 0.340 4.890 4.550 0.000 0.000 0.328 234 Y C -1.831 174.081 175.900 0.021 0.000 1.003 234 Y CA -2.259 55.890 58.100 0.082 0.000 1.275 234 Y CB 0.893 39.423 38.460 0.116 0.000 1.097 234 Y HN 0.500 nan 8.280 nan 0.000 0.514 235 P HA -0.155 nan 4.420 nan 0.000 0.219 235 P C 0.629 177.925 177.300 -0.007 0.000 1.146 235 P CA 1.553 64.500 63.100 -0.255 0.000 0.808 235 P CB 0.416 32.021 31.700 -0.158 0.000 0.779 236 D N -1.168 119.301 120.400 0.115 0.000 2.340 236 D HA 0.051 4.691 4.640 0.000 0.000 0.220 236 D C 0.508 176.916 176.300 0.179 0.000 1.039 236 D CA 0.670 54.753 54.000 0.139 0.000 0.866 236 D CB 0.245 41.109 40.800 0.107 0.000 0.913 236 D HN 0.321 nan 8.370 nan 0.000 0.523 237 K N 0.297 120.852 120.400 0.258 0.000 2.281 237 K HA 0.587 4.907 4.320 0.000 0.000 0.242 237 K C -0.407 176.351 176.600 0.264 0.000 0.971 237 K CA -0.992 55.424 56.287 0.216 0.000 0.834 237 K CB 3.185 35.786 32.500 0.169 0.000 1.181 237 K HN -0.225 nan 8.250 nan 0.000 0.435 238 V N -0.800 119.192 119.914 0.129 0.000 2.760 238 V HA 0.554 4.674 4.120 0.000 0.000 0.309 238 V C -1.288 174.831 176.094 0.041 0.000 1.077 238 V CA -1.127 61.201 62.300 0.047 0.000 0.910 238 V CB 1.532 33.353 31.823 -0.003 0.000 1.008 238 V HN 0.612 nan 8.190 nan 0.000 0.424 239 L N 3.909 125.152 121.223 0.033 0.000 2.295 239 L HA 0.657 4.997 4.340 0.000 0.000 0.285 239 L C -0.050 176.833 176.870 0.021 0.000 1.035 239 L CA -0.160 54.702 54.840 0.037 0.000 0.806 239 L CB 1.427 43.522 42.059 0.059 0.000 1.214 239 L HN 0.812 nan 8.230 nan 0.000 0.426 240 K N 5.785 126.196 120.400 0.018 0.000 2.367 240 K HA 0.475 4.795 4.320 0.000 0.000 0.263 240 K C -0.376 176.236 176.600 0.020 0.000 1.000 240 K CA -0.626 55.671 56.287 0.016 0.000 0.891 240 K CB 1.518 34.025 32.500 0.011 0.000 1.117 240 K HN 0.601 nan 8.250 nan 0.000 0.443 241 R N 0.000 120.516 120.500 0.027 0.000 2.786 241 R HA 0.000 4.340 4.340 0.000 0.000 0.208 241 R CA 0.000 56.117 56.100 0.028 0.000 0.921 241 R CB 0.000 30.324 30.300 0.039 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535