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 2zg2_1_A DATA FIRST_RESID 24 DATA SEQUENCE SVYELQVQKS VTVQEGLcVL VPcSFSYPWR SWYSSPPLYV YWFRDGEIPY DATA SEQUENCE YAEVVATNNP DRRVKPETQG RFRLLGDVQK KNcSLSIGDA RMEDTGSYFF DATA SEQUENCE RVERGRDVKY SYQQNKLNLE VTALIEKPDI HFLEPLESGR PTRLScSLPG DATA SEQUENCE ScEAGPPLTF SWTGNALSPL DPETTRSSEL TLTPRPEDHG TNLTcQMKRQ DATA SEQUENCE XXQVTTERTV QLNVSL 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.699 174.600 0.165 0.000 1.055 24 S CA 0.000 58.287 58.200 0.145 0.000 1.107 24 S CB 0.000 63.306 63.200 0.177 0.000 0.593 25 V N 1.914 121.927 119.914 0.164 0.000 3.380 25 V HA 0.135 4.260 4.120 0.008 0.000 0.268 25 V C -0.012 176.141 176.094 0.098 0.000 1.168 25 V CA 0.906 63.257 62.300 0.085 0.000 1.156 25 V CB -1.110 30.719 31.823 0.011 0.000 0.785 25 V HN 0.680 nan 8.190 nan 0.000 0.487 26 Y N 1.245 121.677 120.300 0.220 0.000 2.477 26 Y HA 0.567 5.122 4.550 0.008 0.000 0.349 26 Y C 0.434 176.614 175.900 0.466 0.000 0.977 26 Y CA -0.192 58.164 58.100 0.427 0.000 1.214 26 Y CB 0.605 39.247 38.460 0.304 0.000 1.124 26 Y HN 0.226 nan 8.280 nan 0.000 0.521 27 E N 3.153 123.654 120.200 0.501 0.000 2.372 27 E HA 0.526 4.881 4.350 0.008 0.000 0.279 27 E C -2.219 174.360 176.600 -0.036 0.000 0.946 27 E CA -1.013 55.528 56.400 0.234 0.000 0.769 27 E CB 1.989 31.782 29.700 0.154 0.000 1.230 27 E HN 0.496 nan 8.360 nan 0.000 0.442 28 L N 2.579 123.705 121.223 -0.160 0.000 2.365 28 L HA 0.443 4.788 4.340 0.008 0.000 0.273 28 L C -1.481 175.340 176.870 -0.082 0.000 1.000 28 L CA -0.404 54.285 54.840 -0.252 0.000 0.819 28 L CB 1.869 43.643 42.059 -0.474 0.000 1.284 28 L HN 0.431 nan 8.230 nan 0.000 0.418 29 Q N 4.387 124.149 119.800 -0.063 0.000 2.372 29 Q HA 0.670 5.015 4.340 0.008 0.000 0.259 29 Q C -1.332 174.666 176.000 -0.003 0.000 0.993 29 Q CA -0.199 55.590 55.803 -0.024 0.000 0.854 29 Q CB 1.971 30.691 28.738 -0.031 0.000 1.231 29 Q HN 0.572 nan 8.270 nan 0.000 0.462 30 V N 3.070 122.999 119.914 0.024 0.000 2.872 30 V HA 0.081 4.206 4.120 0.008 0.000 0.257 30 V C -1.340 174.788 176.094 0.056 0.000 1.698 30 V CA -0.835 61.493 62.300 0.046 0.000 0.913 30 V CB 2.083 33.969 31.823 0.105 0.000 1.269 30 V HN 0.900 nan 8.190 nan 0.000 0.463 31 Q N 5.935 125.757 119.800 0.036 0.000 2.286 31 Q HA 0.171 4.516 4.340 0.008 0.000 0.290 31 Q C 0.874 176.912 176.000 0.063 0.000 1.049 31 Q CA 0.430 56.255 55.803 0.037 0.000 0.923 31 Q CB 0.660 29.407 28.738 0.015 0.000 1.183 31 Q HN 0.832 nan 8.270 nan 0.000 0.383 32 K N 1.327 121.769 120.400 0.070 0.000 2.148 32 K HA -0.048 4.277 4.320 0.008 0.000 0.204 32 K C 0.611 177.266 176.600 0.092 0.000 1.050 32 K CA 0.905 57.248 56.287 0.094 0.000 0.942 32 K CB 0.128 32.678 32.500 0.085 0.000 0.724 32 K HN 0.442 nan 8.250 nan 0.000 0.446 33 S N 0.219 115.957 115.700 0.064 0.000 2.536 33 S HA 0.577 5.052 4.470 0.008 0.000 0.298 33 S C -1.078 173.542 174.600 0.033 0.000 1.083 33 S CA -0.773 57.461 58.200 0.058 0.000 0.995 33 S CB 1.747 64.976 63.200 0.049 0.000 1.058 33 S HN 0.077 nan 8.310 nan 0.000 0.488 34 V N 2.010 121.942 119.914 0.030 0.000 3.216 34 V HA 0.780 4.905 4.120 0.008 0.000 0.302 34 V C -0.791 175.303 176.094 0.001 0.000 1.286 34 V CA -0.734 61.566 62.300 -0.001 0.000 1.048 34 V CB 2.316 34.120 31.823 -0.033 0.000 1.081 34 V HN 1.083 nan 8.190 nan 0.000 0.442 35 T N -0.665 113.877 114.554 -0.019 0.000 2.923 35 T HA 0.884 5.239 4.350 0.008 0.000 0.311 35 T C -1.225 173.452 174.700 -0.040 0.000 1.183 35 T CA -0.719 61.370 62.100 -0.018 0.000 1.020 35 T CB 1.720 70.583 68.868 -0.009 0.000 1.165 35 T HN 1.031 nan 8.240 nan 0.000 0.482 36 V N 0.163 120.053 119.914 -0.041 0.000 3.049 36 V HA 0.567 4.692 4.120 0.008 0.000 0.309 36 V C -0.726 175.343 176.094 -0.043 0.000 1.148 36 V CA -1.327 60.939 62.300 -0.057 0.000 0.990 36 V CB 1.889 33.659 31.823 -0.088 0.000 1.039 36 V HN 1.025 nan 8.190 nan 0.000 0.430 37 Q N 1.239 121.011 119.800 -0.047 0.000 2.279 37 Q HA 0.316 4.661 4.340 0.008 0.000 0.256 37 Q C 0.037 176.011 176.000 -0.043 0.000 0.937 37 Q CA -0.209 55.570 55.803 -0.040 0.000 0.933 37 Q CB 1.653 30.365 28.738 -0.043 0.000 1.189 37 Q HN 0.827 nan 8.270 nan 0.000 0.417 38 E N 0.927 121.108 120.200 -0.031 0.000 2.653 38 E HA -0.129 4.226 4.350 0.008 0.000 0.264 38 E C 0.734 177.309 176.600 -0.041 0.000 0.949 38 E CA 1.172 57.555 56.400 -0.028 0.000 0.953 38 E CB 0.080 29.770 29.700 -0.018 0.000 0.925 38 E HN 0.844 nan 8.360 nan 0.000 0.475 39 G N 3.185 111.960 108.800 -0.043 0.000 2.234 39 G HA2 -0.279 3.686 3.960 0.008 0.000 0.260 39 G HA3 -0.279 3.686 3.960 0.008 0.000 0.260 39 G C 0.254 175.115 174.900 -0.066 0.000 0.987 39 G CA 0.498 45.566 45.100 -0.053 0.000 0.625 39 G HN 0.415 nan 8.290 nan 0.000 0.532 40 L N -0.244 120.937 121.223 -0.070 0.000 2.687 40 L HA 0.800 5.145 4.340 0.008 0.000 0.252 40 L C 0.989 177.801 176.870 -0.098 0.000 1.115 40 L CA -0.547 54.246 54.840 -0.078 0.000 0.893 40 L CB 1.589 43.605 42.059 -0.073 0.000 1.670 40 L HN 0.689 nan 8.230 nan 0.000 0.531 41 c N -0.741 117.796 118.600 -0.106 0.000 2.701 41 c HA 0.714 5.289 4.570 0.008 0.000 0.336 41 c C -0.332 173.676 174.090 -0.137 0.000 1.123 41 c CA -0.854 55.391 56.329 -0.140 0.000 1.326 41 c CB 0.400 42.826 42.510 -0.140 0.000 1.833 41 c HN 0.552 nan 8.230 nan 0.000 0.473 42 V N 3.372 123.183 119.914 -0.171 0.000 3.302 42 V HA 0.897 5.022 4.120 0.008 0.000 0.316 42 V C -0.935 175.054 176.094 -0.176 0.000 1.111 42 V CA -0.628 61.578 62.300 -0.156 0.000 1.029 42 V CB 1.840 33.569 31.823 -0.157 0.000 1.170 42 V HN 1.288 nan 8.190 nan 0.000 0.452 43 L N 3.425 124.556 121.223 -0.152 0.000 2.518 43 L HA 0.543 4.889 4.340 0.008 0.000 0.262 43 L C -0.994 175.791 176.870 -0.142 0.000 0.982 43 L CA -0.101 54.648 54.840 -0.152 0.000 0.873 43 L CB 1.427 43.418 42.059 -0.113 0.000 1.198 43 L HN 0.367 nan 8.230 nan 0.000 0.427 44 V N 7.121 126.925 119.914 -0.183 0.000 2.352 44 V HA 0.324 4.449 4.120 0.008 0.000 0.253 44 V C -1.744 174.279 176.094 -0.117 0.000 1.083 44 V CA -1.054 61.149 62.300 -0.163 0.000 0.993 44 V CB -0.005 31.672 31.823 -0.242 0.000 1.111 44 V HN 0.653 nan 8.190 nan 0.000 0.490 45 P HA 0.173 nan 4.420 nan 0.000 0.268 45 P C -0.381 176.904 177.300 -0.025 0.000 1.204 45 P CA 0.070 63.142 63.100 -0.047 0.000 0.768 45 P CB 1.250 32.926 31.700 -0.040 0.000 0.842 46 c N 2.500 121.099 118.600 -0.002 0.000 3.090 46 c HA 0.751 5.326 4.570 0.008 0.000 0.305 46 c C -0.980 173.113 174.090 0.004 0.000 1.292 46 c CA 0.024 56.366 56.329 0.021 0.000 1.482 46 c CB 1.421 43.991 42.510 0.099 0.000 1.897 46 c HN 0.648 nan 8.230 nan 0.000 0.469 47 S N 1.708 117.395 115.700 -0.023 0.000 2.541 47 S HA 0.878 5.353 4.470 0.008 0.000 0.271 47 S C -1.266 173.303 174.600 -0.052 0.000 1.133 47 S CA -0.407 57.749 58.200 -0.073 0.000 0.876 47 S CB 1.463 64.604 63.200 -0.100 0.000 1.105 47 S HN 1.032 nan 8.310 nan 0.000 0.470 48 F N -0.405 119.486 119.950 -0.098 0.000 2.613 48 F HA 0.912 5.444 4.527 0.008 0.000 0.310 48 F C -0.467 175.382 175.800 0.082 0.000 1.085 48 F CA -0.888 57.072 58.000 -0.068 0.000 0.945 48 F CB 1.208 40.188 39.000 -0.034 0.000 1.298 48 F HN 0.552 nan 8.300 nan 0.000 0.455 49 S N 1.263 117.116 115.700 0.256 0.000 2.570 49 S HA 0.897 5.372 4.470 0.008 0.000 0.286 49 S C -1.571 173.246 174.600 0.362 0.000 1.099 49 S CA -0.665 57.632 58.200 0.161 0.000 0.913 49 S CB 2.027 65.246 63.200 0.031 0.000 1.085 49 S HN 1.536 nan 8.310 nan 0.000 0.480 50 Y N -1.673 118.653 120.300 0.043 0.000 2.558 50 Y HA 0.725 5.280 4.550 0.008 0.000 0.333 50 Y C -3.310 172.501 175.900 -0.148 0.000 1.125 50 Y CA -2.245 55.736 58.100 -0.199 0.000 1.039 50 Y CB 0.707 39.109 38.460 -0.096 0.000 1.331 50 Y HN 0.574 nan 8.280 nan 0.000 0.456 51 P HA 0.004 nan 4.420 nan 0.000 0.271 51 P C -0.473 176.962 177.300 0.225 0.000 1.226 51 P CA 0.196 63.283 63.100 -0.021 0.000 0.765 51 P CB 1.369 33.093 31.700 0.041 0.000 0.835 52 W N 4.088 125.320 121.300 -0.113 0.000 3.650 52 W HA 0.401 5.066 4.660 0.009 0.000 0.589 52 W C 0.475 177.055 176.519 0.103 0.000 2.745 52 W CA 0.273 57.625 57.345 0.012 0.000 1.166 52 W CB 0.413 29.821 29.460 -0.088 0.000 2.581 52 W HN 0.283 nan 8.180 nan 0.000 0.529 53 R N 0.922 121.287 120.500 -0.225 0.000 2.106 53 R HA 0.026 4.371 4.340 0.008 0.000 0.188 53 R C -0.663 175.327 176.300 -0.517 0.000 0.791 53 R CA 0.431 56.361 56.100 -0.282 0.000 0.665 53 R CB -2.237 27.956 30.300 -0.180 0.000 1.453 53 R HN 0.325 nan 8.270 nan 0.000 0.419 54 S N 0.077 115.497 115.700 -0.467 0.000 2.569 54 S HA 0.627 5.102 4.470 0.008 0.000 0.274 54 S C 0.405 175.058 174.600 0.088 0.000 1.353 54 S CA 0.608 58.626 58.200 -0.303 0.000 1.023 54 S CB 0.307 63.520 63.200 0.021 0.000 0.876 54 S HN 2.209 nan 8.310 nan 0.000 0.540 55 W N -2.999 118.215 121.300 -0.144 0.000 3.551 55 W HA 0.313 4.978 4.660 0.009 0.000 0.324 55 W C 0.400 176.887 176.519 -0.054 0.000 0.419 55 W CA -0.871 56.422 57.345 -0.087 0.000 0.575 55 W CB -1.042 28.350 29.460 -0.113 0.000 1.097 55 W HN 0.793 nan 8.180 nan 0.000 0.470 56 Y N -0.217 120.012 120.300 -0.118 0.000 2.466 56 Y HA -0.380 4.175 4.550 0.008 0.000 0.248 56 Y C 2.110 177.704 175.900 -0.510 0.000 1.383 56 Y CA 3.932 61.903 58.100 -0.214 0.000 1.000 56 Y CB -1.940 36.563 38.460 0.072 0.000 0.797 56 Y HN 1.693 nan 8.280 nan 0.000 0.538 57 S N 1.034 116.007 115.700 -1.213 0.000 2.737 57 S HA 0.300 4.775 4.470 0.008 0.000 0.315 57 S C 0.377 174.699 174.600 -0.463 0.000 1.236 57 S CA 0.631 58.260 58.200 -0.951 0.000 1.093 57 S CB -0.090 62.058 63.200 -1.753 0.000 0.832 57 S HN 1.401 nan 8.310 nan 0.000 0.507 58 S N 6.501 122.110 115.700 -0.153 0.000 2.359 58 S HA 0.396 4.871 4.470 0.008 0.000 0.148 58 S C -2.376 172.253 174.600 0.048 0.000 1.610 58 S CA -1.082 57.139 58.200 0.034 0.000 1.274 58 S CB 0.321 63.520 63.200 -0.001 0.000 1.380 58 S HN 0.779 nan 8.310 nan 0.000 0.380 59 P HA 0.430 nan 4.420 nan 0.000 0.277 59 P C -2.828 174.445 177.300 -0.045 0.000 1.240 59 P CA -1.432 61.700 63.100 0.054 0.000 0.798 59 P CB 0.112 31.887 31.700 0.125 0.000 0.979 60 P HA -0.020 nan 4.420 nan 0.000 0.266 60 P C -0.628 176.383 177.300 -0.482 0.000 1.193 60 P CA -0.075 62.813 63.100 -0.353 0.000 0.770 60 P CB 0.480 31.916 31.700 -0.440 0.000 0.836 61 L N 4.764 125.645 121.223 -0.570 0.000 2.277 61 L HA 0.391 4.737 4.340 0.008 0.000 0.284 61 L C -1.220 175.327 176.870 -0.538 0.000 1.028 61 L CA -0.827 53.728 54.840 -0.476 0.000 0.835 61 L CB -0.162 41.704 42.059 -0.322 0.000 1.215 61 L HN 0.203 nan 8.230 nan 0.000 0.425 62 Y N 4.440 124.604 120.300 -0.227 0.000 2.360 62 Y HA 0.652 5.207 4.550 0.008 0.000 0.337 62 Y C 0.232 175.852 175.900 -0.468 0.000 1.039 62 Y CA -0.802 57.098 58.100 -0.333 0.000 1.109 62 Y CB 1.982 40.278 38.460 -0.273 0.000 1.201 62 Y HN 0.530 nan 8.280 nan 0.000 0.458 63 V N 1.114 120.728 119.914 -0.499 0.000 2.960 63 V HA 0.765 4.890 4.120 0.008 0.000 0.315 63 V C -1.840 173.721 176.094 -0.889 0.000 1.087 63 V CA -1.034 60.854 62.300 -0.686 0.000 0.982 63 V CB 2.114 33.593 31.823 -0.572 0.000 1.039 63 V HN 0.638 nan 8.190 nan 0.000 0.437 64 Y N 0.488 120.334 120.300 -0.757 0.000 2.552 64 Y HA 0.645 5.201 4.550 0.009 0.000 0.337 64 Y C -1.230 174.190 175.900 -0.800 0.000 1.094 64 Y CA -1.174 56.528 58.100 -0.665 0.000 1.028 64 Y CB 1.610 39.590 38.460 -0.801 0.000 1.321 64 Y HN 0.797 nan 8.280 nan 0.000 0.456 65 W N 2.619 123.691 121.300 -0.380 0.000 2.475 65 W HA 0.716 5.381 4.660 0.009 0.000 0.317 65 W C -1.312 174.891 176.519 -0.526 0.000 1.046 65 W CA -0.458 56.739 57.345 -0.247 0.000 1.215 65 W CB 1.115 30.558 29.460 -0.029 0.000 1.335 65 W HN 0.283 nan 8.180 nan 0.000 0.471 66 F N 1.842 121.669 119.950 -0.205 0.000 2.579 66 F HA 0.552 5.084 4.527 0.009 0.000 0.324 66 F C 0.848 176.627 175.800 -0.036 0.000 1.058 66 F CA -1.379 56.443 58.000 -0.297 0.000 0.944 66 F CB 1.377 39.903 39.000 -0.791 0.000 1.245 66 F HN -0.031 nan 8.300 nan 0.000 0.477 67 R N 0.808 121.459 120.500 0.250 0.000 2.539 67 R HA 0.086 4.431 4.340 0.008 0.000 0.275 67 R C -0.947 175.504 176.300 0.252 0.000 1.077 67 R CA -0.462 55.666 56.100 0.048 0.000 1.097 67 R CB 0.682 30.957 30.300 -0.043 0.000 1.018 67 R HN 0.635 nan 8.270 nan 0.000 0.483 68 D N 0.105 120.594 120.400 0.147 0.000 2.458 68 D HA 0.135 4.780 4.640 0.008 0.000 0.243 68 D C 1.037 177.387 176.300 0.083 0.000 1.146 68 D CA 1.876 55.996 54.000 0.200 0.000 0.877 68 D CB 0.555 41.394 40.800 0.065 0.000 1.176 68 D HN 0.642 nan 8.370 nan 0.000 0.461 69 G N 3.118 111.931 108.800 0.022 0.000 2.284 69 G HA2 -0.230 3.735 3.960 0.008 0.000 0.216 69 G HA3 -0.230 3.735 3.960 0.008 0.000 0.216 69 G C 0.195 175.088 174.900 -0.012 0.000 1.009 69 G CA -0.001 45.081 45.100 -0.030 0.000 0.625 69 G HN 0.582 nan 8.290 nan 0.000 0.501 70 E N 0.226 120.475 120.200 0.082 0.000 2.374 70 E HA 0.503 4.858 4.350 0.008 0.000 0.260 70 E C -0.432 176.135 176.600 -0.056 0.000 1.101 70 E CA -0.375 56.042 56.400 0.029 0.000 0.907 70 E CB 1.080 30.816 29.700 0.061 0.000 1.014 70 E HN 0.257 nan 8.360 nan 0.000 0.427 71 I N 3.237 123.739 120.570 -0.113 0.000 2.321 71 I HA 0.141 4.316 4.170 0.008 0.000 0.291 71 I C -1.824 174.053 176.117 -0.400 0.000 0.998 71 I CA -2.155 59.034 61.300 -0.186 0.000 1.227 71 I CB 0.947 38.961 38.000 0.023 0.000 1.368 71 I HN 0.286 nan 8.210 nan 0.000 0.466 72 P HA -0.276 nan 4.420 nan 0.000 0.214 72 P C 1.566 178.557 177.300 -0.516 0.000 1.164 72 P CA 2.018 64.545 63.100 -0.955 0.000 0.942 72 P CB -0.110 31.126 31.700 -0.773 0.000 0.791 73 Y N -3.072 116.932 120.300 -0.493 0.000 2.172 73 Y HA -0.259 4.296 4.550 0.008 0.000 0.280 73 Y C 1.527 177.008 175.900 -0.698 0.000 1.209 73 Y CA 0.798 58.505 58.100 -0.654 0.000 1.171 73 Y CB -0.691 37.202 38.460 -0.946 0.000 0.965 73 Y HN 0.150 nan 8.280 nan 0.000 0.520 74 Y N -1.761 118.540 120.300 0.002 0.000 2.641 74 Y HA 0.553 5.108 4.550 0.008 0.000 0.248 74 Y C 0.496 176.379 175.900 -0.028 0.000 1.170 74 Y CA -0.356 57.738 58.100 -0.011 0.000 1.201 74 Y CB 0.322 38.777 38.460 -0.008 0.000 1.232 74 Y HN -0.103 nan 8.280 nan 0.000 0.537 75 A N 0.495 123.334 122.820 0.033 0.000 2.320 75 A HA 0.575 4.900 4.320 0.008 0.000 0.334 75 A C -0.330 177.403 177.584 0.249 0.000 1.147 75 A CA -0.695 51.394 52.037 0.086 0.000 0.820 75 A CB 0.754 19.718 19.000 -0.060 0.000 1.218 75 A HN 0.303 nan 8.150 nan 0.000 0.482 76 E N 0.573 120.909 120.200 0.228 0.000 2.283 76 E HA 0.409 4.764 4.350 0.008 0.000 0.278 76 E C -0.369 176.359 176.600 0.213 0.000 1.027 76 E CA -0.602 55.910 56.400 0.188 0.000 0.843 76 E CB 1.347 31.106 29.700 0.098 0.000 1.062 76 E HN 0.491 nan 8.360 nan 0.000 0.401 77 V N 2.353 122.302 119.914 0.060 0.000 2.843 77 V HA -0.049 4.076 4.120 0.008 0.000 0.305 77 V C 1.294 177.305 176.094 -0.137 0.000 1.065 77 V CA -0.238 61.914 62.300 -0.247 0.000 1.116 77 V CB 1.034 32.720 31.823 -0.228 0.000 0.968 77 V HN 0.586 nan 8.190 nan 0.000 0.487 78 V N 2.178 121.985 119.914 -0.179 0.000 2.407 78 V HA 0.264 4.389 4.120 0.008 0.000 0.245 78 V C 0.959 176.987 176.094 -0.109 0.000 1.041 78 V CA 1.940 64.142 62.300 -0.165 0.000 1.040 78 V CB 0.126 31.883 31.823 -0.111 0.000 0.671 78 V HN 1.149 nan 8.190 nan 0.000 0.455 79 A N -1.817 120.985 122.820 -0.029 0.000 2.604 79 A HA 0.721 5.046 4.320 0.008 0.000 0.295 79 A C -0.542 177.043 177.584 0.002 0.000 1.067 79 A CA 0.235 52.299 52.037 0.046 0.000 0.683 79 A CB 2.116 21.202 19.000 0.143 0.000 1.281 79 A HN 0.085 nan 8.150 nan 0.000 0.407 80 T N -0.223 114.310 114.554 -0.035 0.000 2.770 80 T HA 0.376 4.731 4.350 0.008 0.000 0.323 80 T C -0.790 173.830 174.700 -0.133 0.000 1.683 80 T CA 0.167 62.162 62.100 -0.174 0.000 1.024 80 T CB 0.965 69.649 68.868 -0.306 0.000 1.557 80 T HN 1.233 nan 8.240 nan 0.000 0.494 81 N N 1.818 120.409 118.700 -0.182 0.000 2.205 81 N HA 0.078 4.823 4.740 0.008 0.000 0.201 81 N C 0.106 175.646 175.510 0.049 0.000 1.128 81 N CA -0.352 52.672 53.050 -0.043 0.000 0.867 81 N CB -0.197 38.282 38.487 -0.014 0.000 0.996 81 N HN 0.636 nan 8.380 nan 0.000 0.503 82 N N 2.538 121.161 118.700 -0.129 0.000 2.401 82 N HA 0.117 4.862 4.740 0.008 0.000 0.255 82 N C -1.617 173.807 175.510 -0.144 0.000 1.110 82 N CA -1.399 51.468 53.050 -0.305 0.000 0.949 82 N CB 1.321 39.452 38.487 -0.594 0.000 1.110 82 N HN 0.009 nan 8.380 nan 0.000 0.490 83 P HA -0.013 nan 4.420 nan 0.000 0.242 83 P C -0.375 176.900 177.300 -0.042 0.000 1.197 83 P CA 0.695 63.783 63.100 -0.021 0.000 0.765 83 P CB 0.499 32.214 31.700 0.025 0.000 0.936 84 D N -0.738 119.608 120.400 -0.089 0.000 2.394 84 D HA 0.023 4.668 4.640 0.008 0.000 0.226 84 D C 0.965 177.244 176.300 -0.035 0.000 0.990 84 D CA 0.385 54.348 54.000 -0.063 0.000 0.902 84 D CB -0.235 40.513 40.800 -0.087 0.000 1.038 84 D HN 0.007 nan 8.370 nan 0.000 0.499 85 R N 2.038 122.520 120.500 -0.029 0.000 2.489 85 R HA 0.083 4.428 4.340 0.008 0.000 0.287 85 R C 0.094 176.412 176.300 0.030 0.000 1.053 85 R CA -0.158 55.964 56.100 0.036 0.000 1.036 85 R CB 0.131 30.520 30.300 0.149 0.000 0.966 85 R HN -0.097 nan 8.270 nan 0.000 0.432 86 R N 2.713 123.235 120.500 0.038 0.000 2.643 86 R HA 0.218 4.563 4.340 0.008 0.000 0.270 86 R C -0.919 175.402 176.300 0.035 0.000 1.061 86 R CA -0.268 55.851 56.100 0.032 0.000 1.107 86 R CB 0.655 30.976 30.300 0.036 0.000 0.999 86 R HN 0.417 nan 8.270 nan 0.000 0.460 87 V N 4.443 124.369 119.914 0.021 0.000 2.513 87 V HA 0.202 4.327 4.120 0.008 0.000 0.299 87 V C -0.272 175.828 176.094 0.009 0.000 1.035 87 V CA -0.864 61.441 62.300 0.009 0.000 0.889 87 V CB 1.791 33.615 31.823 0.002 0.000 0.988 87 V HN 0.786 nan 8.190 nan 0.000 0.440 88 K N 5.726 126.126 120.400 -0.000 0.000 2.466 88 K HA 0.003 4.328 4.320 0.008 0.000 0.278 88 K C -1.671 174.927 176.600 -0.003 0.000 1.048 88 K CA -0.694 55.592 56.287 -0.001 0.000 1.088 88 K CB 0.523 33.009 32.500 -0.022 0.000 0.884 88 K HN 0.396 nan 8.250 nan 0.000 0.478 89 P HA -0.241 nan 4.420 nan 0.000 0.217 89 P C 0.414 177.723 177.300 0.015 0.000 1.151 89 P CA 1.347 64.454 63.100 0.013 0.000 0.849 89 P CB 0.274 31.983 31.700 0.014 0.000 0.787 90 E N -1.073 119.132 120.200 0.008 0.000 2.070 90 E HA -0.184 4.171 4.350 0.008 0.000 0.197 90 E C 1.931 178.546 176.600 0.026 0.000 1.004 90 E CA 2.255 58.663 56.400 0.013 0.000 0.805 90 E CB -1.550 28.149 29.700 -0.002 0.000 0.744 90 E HN 0.421 nan 8.360 nan 0.000 0.451 91 T N -2.629 111.918 114.554 -0.012 0.000 3.022 91 T HA 0.089 4.444 4.350 0.008 0.000 0.250 91 T C 0.587 175.342 174.700 0.093 0.000 1.060 91 T CA -0.361 61.759 62.100 0.033 0.000 1.013 91 T CB -0.037 68.688 68.868 -0.238 0.000 0.982 91 T HN -0.043 nan 8.240 nan 0.000 0.508 92 Q N 1.247 121.074 119.800 0.045 0.000 2.320 92 Q HA 0.332 4.678 4.340 0.008 0.000 0.311 92 Q C 1.443 177.478 176.000 0.058 0.000 1.083 92 Q CA 1.168 56.998 55.803 0.045 0.000 1.001 92 Q CB -0.067 28.687 28.738 0.028 0.000 1.074 92 Q HN 0.688 nan 8.270 nan 0.000 0.379 93 G N 2.845 111.679 108.800 0.056 0.000 2.299 93 G HA2 -0.357 3.608 3.960 0.008 0.000 0.237 93 G HA3 -0.357 3.608 3.960 0.008 0.000 0.237 93 G C 0.943 175.868 174.900 0.042 0.000 1.027 93 G CA 0.442 45.567 45.100 0.041 0.000 0.619 93 G HN 0.612 nan 8.290 nan 0.000 0.513 94 R N -0.798 119.757 120.500 0.092 0.000 2.105 94 R HA 0.369 4.714 4.340 0.008 0.000 0.214 94 R C 0.267 176.543 176.300 -0.039 0.000 1.091 94 R CA 0.479 56.608 56.100 0.049 0.000 1.007 94 R CB 0.059 30.430 30.300 0.119 0.000 0.912 94 R HN 0.282 nan 8.270 nan 0.000 0.450 95 F N 2.164 122.059 119.950 -0.093 0.000 2.404 95 F HA 0.360 4.892 4.527 0.009 0.000 0.358 95 F C 0.137 175.871 175.800 -0.110 0.000 1.120 95 F CA -0.501 57.413 58.000 -0.144 0.000 1.144 95 F CB 0.911 39.809 39.000 -0.169 0.000 1.133 95 F HN -0.254 nan 8.300 nan 0.000 0.495 96 R N 4.609 125.089 120.500 -0.033 0.000 2.502 96 R HA 0.464 4.809 4.340 0.008 0.000 0.300 96 R C -1.196 175.089 176.300 -0.023 0.000 0.984 96 R CA -0.984 55.109 56.100 -0.011 0.000 0.882 96 R CB 2.140 32.425 30.300 -0.024 0.000 1.180 96 R HN 0.557 nan 8.270 nan 0.000 0.444 97 L N 4.381 125.624 121.223 0.032 0.000 2.453 97 L HA 0.249 4.594 4.340 0.008 0.000 0.272 97 L C 0.219 177.114 176.870 0.041 0.000 1.182 97 L CA 0.044 54.925 54.840 0.070 0.000 0.858 97 L CB 0.314 42.462 42.059 0.149 0.000 1.120 97 L HN 0.373 nan 8.230 nan 0.000 0.474 98 L N 2.050 123.294 121.223 0.036 0.000 2.376 98 L HA 0.684 5.029 4.340 0.008 0.000 0.267 98 L C 1.089 177.982 176.870 0.039 0.000 1.035 98 L CA -0.493 54.359 54.840 0.019 0.000 0.800 98 L CB 1.025 43.079 42.059 -0.009 0.000 1.290 98 L HN 0.811 nan 8.230 nan 0.000 0.462 99 G N 0.678 109.490 108.800 0.020 0.000 2.581 99 G HA2 -0.285 3.680 3.960 0.008 0.000 0.289 99 G HA3 -0.285 3.680 3.960 0.008 0.000 0.289 99 G C -0.600 174.321 174.900 0.034 0.000 1.303 99 G CA -0.023 45.090 45.100 0.021 0.000 0.931 99 G HN 0.704 nan 8.290 nan 0.000 0.555 100 D N -0.949 119.469 120.400 0.029 0.000 2.198 100 D HA 0.534 5.179 4.640 0.008 0.000 0.245 100 D C 1.393 177.732 176.300 0.065 0.000 1.079 100 D CA -0.128 53.892 54.000 0.033 0.000 0.854 100 D CB 1.613 42.418 40.800 0.010 0.000 1.148 100 D HN 0.214 nan 8.370 nan 0.000 0.456 101 V N 3.342 123.314 119.914 0.098 0.000 2.788 101 V HA -0.115 4.010 4.120 0.008 0.000 0.251 101 V C 2.010 178.192 176.094 0.146 0.000 1.068 101 V CA 0.914 63.336 62.300 0.204 0.000 1.090 101 V CB -0.244 31.695 31.823 0.194 0.000 0.710 101 V HN 0.567 nan 8.190 nan 0.000 0.467 102 Q N 0.632 120.466 119.800 0.056 0.000 2.500 102 Q HA -0.083 4.263 4.340 0.008 0.000 0.213 102 Q C 0.871 176.861 176.000 -0.018 0.000 0.974 102 Q CA 0.852 56.667 55.803 0.019 0.000 0.918 102 Q CB -0.185 28.551 28.738 -0.003 0.000 0.980 102 Q HN 0.559 nan 8.270 nan 0.000 0.505 103 K N 0.504 120.884 120.400 -0.033 0.000 3.167 103 K HA 0.170 4.495 4.320 0.008 0.000 0.208 103 K C -0.362 176.140 176.600 -0.164 0.000 1.159 103 K CA -0.232 56.006 56.287 -0.082 0.000 1.018 103 K CB 0.653 33.124 32.500 -0.049 0.000 0.927 103 K HN -0.041 nan 8.250 nan 0.000 0.476 104 K N -0.379 119.823 120.400 -0.331 0.000 2.971 104 K HA -0.243 4.083 4.320 0.008 0.000 0.265 104 K C -0.249 176.067 176.600 -0.474 0.000 1.052 104 K CA 0.597 56.437 56.287 -0.745 0.000 0.780 104 K CB -1.246 30.939 32.500 -0.526 0.000 1.214 104 K HN 0.268 nan 8.250 nan 0.000 0.478 105 N N 1.118 119.763 118.700 -0.092 0.000 2.439 105 N HA 0.162 4.907 4.740 0.008 0.000 0.249 105 N C 0.072 175.762 175.510 0.301 0.000 1.003 105 N CA -0.824 52.273 53.050 0.080 0.000 0.942 105 N CB 0.587 39.103 38.487 0.048 0.000 1.115 105 N HN 0.318 nan 8.380 nan 0.000 0.505 106 c N 0.779 119.545 118.600 0.277 0.000 2.741 106 c HA 0.437 5.012 4.570 0.008 0.000 0.267 106 c C 0.176 174.413 174.090 0.246 0.000 1.549 106 c CA -1.004 55.494 56.329 0.281 0.000 1.772 106 c CB -1.842 40.574 42.510 -0.156 0.000 2.962 106 c HN 0.481 nan 8.230 nan 0.000 0.514 107 S N 1.997 117.774 115.700 0.127 0.000 2.457 107 S HA 0.239 4.714 4.470 0.008 0.000 0.294 107 S C -0.190 174.376 174.600 -0.056 0.000 1.201 107 S CA 0.024 58.234 58.200 0.018 0.000 1.112 107 S CB 0.103 63.297 63.200 -0.010 0.000 1.018 107 S HN 0.615 nan 8.310 nan 0.000 0.511 108 L N 4.855 125.941 121.223 -0.228 0.000 2.433 108 L HA 0.196 4.541 4.340 0.008 0.000 0.284 108 L C 0.537 177.197 176.870 -0.349 0.000 1.120 108 L CA 0.257 54.848 54.840 -0.415 0.000 0.879 108 L CB 0.349 41.830 42.059 -0.964 0.000 1.232 108 L HN 0.572 nan 8.230 nan 0.000 0.454 109 S N 6.352 121.903 115.700 -0.248 0.000 2.416 109 S HA 0.374 4.849 4.470 0.008 0.000 0.302 109 S C 0.078 174.460 174.600 -0.362 0.000 1.120 109 S CA -0.635 57.416 58.200 -0.247 0.000 1.067 109 S CB -0.510 62.594 63.200 -0.159 0.000 1.057 109 S HN 0.499 nan 8.310 nan 0.000 0.518 110 I N 4.821 125.103 120.570 -0.480 0.000 2.371 110 I HA 0.462 4.637 4.170 0.008 0.000 0.290 110 I C 1.032 176.861 176.117 -0.480 0.000 1.028 110 I CA -0.320 60.535 61.300 -0.740 0.000 1.345 110 I CB 1.111 38.615 38.000 -0.826 0.000 1.407 110 I HN 0.667 nan 8.210 nan 0.000 0.501 111 G N 2.717 111.253 108.800 -0.440 0.000 2.524 111 G HA2 0.421 4.386 3.960 0.008 0.000 0.310 111 G HA3 0.421 4.386 3.960 0.008 0.000 0.310 111 G C -0.409 174.386 174.900 -0.176 0.000 1.279 111 G CA -0.376 44.579 45.100 -0.241 0.000 0.974 111 G HN 0.751 nan 8.290 nan 0.000 0.484 112 D N -0.524 119.804 120.400 -0.120 0.000 2.699 112 D HA -0.040 4.605 4.640 0.008 0.000 0.239 112 D C 1.018 177.280 176.300 -0.063 0.000 1.136 112 D CA 0.977 54.932 54.000 -0.075 0.000 0.668 112 D CB -1.078 39.696 40.800 -0.042 0.000 1.060 112 D HN 1.073 nan 8.370 nan 0.000 0.429 113 A N 1.228 123.992 122.820 -0.094 0.000 2.632 113 A HA 0.179 4.504 4.320 0.008 0.000 0.231 113 A C 0.642 178.223 177.584 -0.006 0.000 1.027 113 A CA 0.783 52.782 52.037 -0.063 0.000 0.759 113 A CB 0.365 19.322 19.000 -0.071 0.000 0.939 113 A HN 0.389 nan 8.150 nan 0.000 0.505 114 R N 2.028 122.553 120.500 0.042 0.000 2.628 114 R HA 0.335 4.680 4.340 0.008 0.000 0.288 114 R C 0.487 176.824 176.300 0.062 0.000 0.980 114 R CA -1.057 55.074 56.100 0.050 0.000 0.891 114 R CB 1.351 31.695 30.300 0.074 0.000 1.188 114 R HN 0.833 nan 8.270 nan 0.000 0.450 115 M N 1.705 121.330 119.600 0.042 0.000 2.116 115 M HA -0.224 4.261 4.480 0.008 0.000 0.255 115 M C 1.187 177.525 176.300 0.064 0.000 1.075 115 M CA 2.053 57.379 55.300 0.043 0.000 1.087 115 M CB -0.249 32.368 32.600 0.028 0.000 1.340 115 M HN 0.553 nan 8.290 nan 0.000 0.402 116 E N 0.169 120.409 120.200 0.066 0.000 2.171 116 E HA -0.187 4.169 4.350 0.008 0.000 0.197 116 E C 1.479 178.148 176.600 0.115 0.000 0.997 116 E CA 1.451 57.895 56.400 0.073 0.000 0.810 116 E CB -0.658 29.079 29.700 0.062 0.000 0.738 116 E HN 0.565 nan 8.360 nan 0.000 0.467 117 D N 0.438 120.940 120.400 0.171 0.000 2.378 117 D HA -0.061 4.584 4.640 0.008 0.000 0.222 117 D C -0.004 176.480 176.300 0.307 0.000 0.980 117 D CA 0.631 54.809 54.000 0.297 0.000 0.907 117 D CB -0.474 40.570 40.800 0.406 0.000 0.899 117 D HN 0.110 nan 8.370 nan 0.000 0.527 118 T N 0.892 115.555 114.554 0.182 0.000 2.871 118 T HA 0.424 4.779 4.350 0.008 0.000 0.296 118 T C 0.775 175.555 174.700 0.133 0.000 0.998 118 T CA 0.375 62.567 62.100 0.154 0.000 1.162 118 T CB 1.210 70.131 68.868 0.088 0.000 0.947 118 T HN 0.298 nan 8.240 nan 0.000 0.536 119 G N 1.427 110.319 108.800 0.154 0.000 2.343 119 G HA2 0.401 4.366 3.960 0.008 0.000 0.289 119 G HA3 0.401 4.366 3.960 0.008 0.000 0.289 119 G C -1.022 173.885 174.900 0.011 0.000 1.295 119 G CA -0.656 44.451 45.100 0.012 0.000 0.869 119 G HN 0.721 nan 8.290 nan 0.000 0.522 120 S N -1.307 114.315 115.700 -0.130 0.000 2.617 120 S HA 0.872 5.347 4.470 0.008 0.000 0.283 120 S C -1.425 173.065 174.600 -0.184 0.000 1.189 120 S CA -0.459 57.741 58.200 -0.001 0.000 1.036 120 S CB 0.796 64.021 63.200 0.042 0.000 1.014 120 S HN 0.611 nan 8.310 nan 0.000 0.522 121 Y N 2.523 123.012 120.300 0.315 0.000 2.442 121 Y HA 0.461 5.016 4.550 0.009 0.000 0.330 121 Y C -0.471 175.779 175.900 0.582 0.000 1.100 121 Y CA -1.109 57.248 58.100 0.429 0.000 1.034 121 Y CB 1.213 39.924 38.460 0.419 0.000 1.285 121 Y HN 0.706 nan 8.280 nan 0.000 0.440 122 F N 1.118 121.344 119.950 0.461 0.000 2.523 122 F HA 0.833 5.365 4.527 0.008 0.000 0.329 122 F C -1.319 174.561 175.800 0.134 0.000 1.061 122 F CA -1.996 56.180 58.000 0.293 0.000 0.967 122 F CB 0.969 40.054 39.000 0.142 0.000 1.218 122 F HN 0.303 nan 8.300 nan 0.000 0.480 123 F N 2.122 121.901 119.950 -0.285 0.000 2.450 123 F HA 0.797 5.329 4.527 0.009 0.000 0.328 123 F C -0.458 175.228 175.800 -0.190 0.000 1.068 123 F CA -1.004 56.552 58.000 -0.740 0.000 1.007 123 F CB 1.514 39.929 39.000 -0.975 0.000 1.251 123 F HN 0.762 nan 8.300 nan 0.000 0.492 124 R N 2.338 122.189 120.500 -1.082 0.000 2.629 124 R HA 0.656 5.001 4.340 0.008 0.000 0.266 124 R C -1.997 173.829 176.300 -0.791 0.000 1.051 124 R CA -0.782 54.951 56.100 -0.612 0.000 0.895 124 R CB 1.897 32.056 30.300 -0.236 0.000 1.246 124 R HN 0.664 nan 8.270 nan 0.000 0.459 125 V N -1.150 118.518 119.914 -0.411 0.000 2.960 125 V HA 0.775 4.900 4.120 0.008 0.000 0.315 125 V C -0.912 175.100 176.094 -0.136 0.000 1.087 125 V CA -0.613 61.474 62.300 -0.356 0.000 0.982 125 V CB 2.099 33.702 31.823 -0.366 0.000 1.039 125 V HN 0.899 nan 8.190 nan 0.000 0.437 126 E N 1.157 121.295 120.200 -0.104 0.000 2.349 126 E HA 0.558 4.914 4.350 0.008 0.000 0.290 126 E C -1.333 175.245 176.600 -0.036 0.000 0.901 126 E CA -0.554 55.860 56.400 0.022 0.000 0.800 126 E CB 2.275 32.090 29.700 0.191 0.000 1.303 126 E HN 0.798 nan 8.360 nan 0.000 0.397 127 R N 2.656 123.126 120.500 -0.049 0.000 2.512 127 R HA 0.562 4.907 4.340 0.008 0.000 0.291 127 R C 0.061 176.435 176.300 0.123 0.000 1.097 127 R CA 0.432 56.475 56.100 -0.095 0.000 0.940 127 R CB 1.260 31.291 30.300 -0.448 0.000 1.198 127 R HN 0.732 nan 8.270 nan 0.000 0.429 128 G N 1.556 110.459 108.800 0.171 0.000 2.598 128 G HA2 -0.370 3.595 3.960 0.008 0.000 0.244 128 G HA3 -0.370 3.595 3.960 0.008 0.000 0.244 128 G C 0.326 175.338 174.900 0.187 0.000 1.302 128 G CA 0.268 45.508 45.100 0.232 0.000 0.903 128 G HN 0.795 nan 8.290 nan 0.000 0.575 129 R N -1.371 119.238 120.500 0.181 0.000 2.156 129 R HA 0.248 4.593 4.340 0.008 0.000 0.207 129 R C 2.082 178.472 176.300 0.151 0.000 1.040 129 R CA 2.078 58.264 56.100 0.142 0.000 1.013 129 R CB -0.569 29.800 30.300 0.115 0.000 0.931 129 R HN 0.631 nan 8.270 nan 0.000 0.465 130 D N -0.423 120.092 120.400 0.191 0.000 2.366 130 D HA 0.108 4.753 4.640 0.008 0.000 0.205 130 D C -0.303 176.138 176.300 0.235 0.000 1.022 130 D CA 0.525 54.640 54.000 0.192 0.000 0.868 130 D CB 0.748 41.662 40.800 0.190 0.000 0.953 130 D HN 0.179 nan 8.370 nan 0.000 0.514 131 V N 2.131 122.211 119.914 0.277 0.000 2.353 131 V HA 0.231 4.356 4.120 0.008 0.000 0.264 131 V C 0.005 176.214 176.094 0.192 0.000 1.049 131 V CA -0.051 62.427 62.300 0.296 0.000 0.896 131 V CB 0.573 32.569 31.823 0.289 0.000 1.025 131 V HN -0.090 nan 8.190 nan 0.000 0.475 132 K N 5.095 125.612 120.400 0.195 0.000 2.656 132 K HA 0.530 4.855 4.320 0.008 0.000 0.253 132 K C -1.855 174.807 176.600 0.103 0.000 1.002 132 K CA -0.768 55.580 56.287 0.102 0.000 0.880 132 K CB 2.344 34.887 32.500 0.071 0.000 1.232 132 K HN 0.523 nan 8.250 nan 0.000 0.456 133 Y N 0.195 120.391 120.300 -0.174 0.000 2.474 133 Y HA 0.222 4.777 4.550 0.008 0.000 0.326 133 Y C -1.484 174.190 175.900 -0.378 0.000 1.160 133 Y CA -0.725 57.165 58.100 -0.349 0.000 1.056 133 Y CB 2.019 40.081 38.460 -0.663 0.000 1.330 133 Y HN 0.467 nan 8.280 nan 0.000 0.447 134 S N 5.328 120.460 115.700 -0.946 0.000 2.420 134 S HA 0.332 4.807 4.470 0.008 0.000 0.313 134 S C -1.219 172.906 174.600 -0.792 0.000 1.079 134 S CA -0.520 57.349 58.200 -0.551 0.000 1.104 134 S CB -0.125 62.946 63.200 -0.214 0.000 0.969 134 S HN 0.495 nan 8.310 nan 0.000 0.471 135 Y N 2.738 122.919 120.300 -0.197 0.000 2.517 135 Y HA 0.050 4.606 4.550 0.009 0.000 0.341 135 Y C 1.724 177.620 175.900 -0.006 0.000 1.247 135 Y CA -0.353 57.724 58.100 -0.038 0.000 1.774 135 Y CB -0.182 38.395 38.460 0.195 0.000 1.641 135 Y HN 0.596 nan 8.280 nan 0.000 0.457 136 Q N 1.150 120.931 119.800 -0.032 0.000 2.482 136 Q HA -0.085 4.260 4.340 0.008 0.000 0.209 136 Q C 1.200 177.238 176.000 0.064 0.000 0.961 136 Q CA 0.516 56.294 55.803 -0.040 0.000 0.945 136 Q CB 0.320 28.946 28.738 -0.187 0.000 1.012 136 Q HN 0.763 nan 8.270 nan 0.000 0.515 137 Q N 0.192 120.080 119.800 0.147 0.000 2.165 137 Q HA 0.025 4.371 4.340 0.008 0.000 0.197 137 Q C 0.413 176.505 176.000 0.153 0.000 0.952 137 Q CA 0.741 56.633 55.803 0.149 0.000 0.848 137 Q CB -0.053 28.800 28.738 0.192 0.000 0.931 137 Q HN 0.517 nan 8.270 nan 0.000 0.470 138 N N 1.099 119.915 118.700 0.192 0.000 2.714 138 N HA 0.143 4.888 4.740 0.008 0.000 0.298 138 N C -0.560 175.084 175.510 0.223 0.000 1.298 138 N CA -0.243 52.912 53.050 0.174 0.000 1.007 138 N CB 0.522 39.089 38.487 0.133 0.000 1.318 138 N HN -0.108 nan 8.380 nan 0.000 0.516 139 K N 0.784 121.320 120.400 0.227 0.000 2.234 139 K HA 0.236 4.561 4.320 0.008 0.000 0.251 139 K C -0.338 176.443 176.600 0.301 0.000 1.011 139 K CA -0.093 56.371 56.287 0.296 0.000 0.889 139 K CB 0.439 33.081 32.500 0.236 0.000 1.011 139 K HN 0.117 nan 8.250 nan 0.000 0.505 140 L N 1.129 122.586 121.223 0.389 0.000 2.322 140 L HA 0.467 4.812 4.340 0.008 0.000 0.269 140 L C -1.214 175.838 176.870 0.305 0.000 1.012 140 L CA -0.188 54.850 54.840 0.330 0.000 0.815 140 L CB 1.668 43.944 42.059 0.362 0.000 1.295 140 L HN 0.559 nan 8.230 nan 0.000 0.438 141 N N 3.628 122.461 118.700 0.222 0.000 2.577 141 N HA 0.277 5.022 4.740 0.008 0.000 0.275 141 N C -1.657 173.954 175.510 0.168 0.000 1.091 141 N CA -0.402 52.767 53.050 0.197 0.000 0.843 141 N CB 1.969 40.533 38.487 0.130 0.000 1.295 141 N HN 0.375 nan 8.380 nan 0.000 0.530 142 L N 1.676 123.045 121.223 0.243 0.000 2.281 142 L HA 0.293 4.638 4.340 0.008 0.000 0.285 142 L C 0.398 177.351 176.870 0.139 0.000 1.074 142 L CA 0.118 55.063 54.840 0.175 0.000 0.817 142 L CB 0.530 42.738 42.059 0.248 0.000 1.168 142 L HN 0.407 nan 8.230 nan 0.000 0.434 143 E N 4.303 124.549 120.200 0.076 0.000 2.102 143 E HA 0.340 4.695 4.350 0.008 0.000 0.263 143 E C -1.525 175.097 176.600 0.037 0.000 0.894 143 E CA -0.632 55.802 56.400 0.056 0.000 0.746 143 E CB 1.256 30.979 29.700 0.039 0.000 1.129 143 E HN 0.457 nan 8.360 nan 0.000 0.416 144 V N 5.296 125.236 119.914 0.044 0.000 2.320 144 V HA 0.167 4.292 4.120 0.008 0.000 0.265 144 V C 0.471 176.574 176.094 0.015 0.000 1.048 144 V CA -0.441 61.875 62.300 0.026 0.000 0.865 144 V CB 0.555 32.403 31.823 0.041 0.000 1.043 144 V HN 0.728 nan 8.190 nan 0.000 0.474 145 T N 2.489 117.044 114.554 0.003 0.000 2.902 145 T HA 0.771 5.126 4.350 0.008 0.000 0.280 145 T C 0.449 175.144 174.700 -0.009 0.000 0.992 145 T CA -0.283 61.816 62.100 -0.001 0.000 1.015 145 T CB 1.652 70.517 68.868 -0.005 0.000 1.044 145 T HN 0.824 nan 8.240 nan 0.000 0.520 146 A N 1.157 123.972 122.820 -0.009 0.000 2.492 146 A HA 0.414 4.739 4.320 0.008 0.000 0.236 146 A C 0.169 177.740 177.584 -0.022 0.000 1.078 146 A CA -0.541 51.487 52.037 -0.014 0.000 0.773 146 A CB -0.378 18.615 19.000 -0.013 0.000 1.023 146 A HN 0.874 nan 8.150 nan 0.000 0.504 147 L N 2.672 123.878 121.223 -0.028 0.000 2.315 147 L HA 0.396 4.742 4.340 0.008 0.000 0.283 147 L C 0.776 177.624 176.870 -0.037 0.000 1.089 147 L CA 0.346 55.164 54.840 -0.037 0.000 0.833 147 L CB 0.295 42.327 42.059 -0.045 0.000 1.170 147 L HN 0.663 nan 8.230 nan 0.000 0.442 148 I N -0.055 120.493 120.570 -0.037 0.000 3.883 148 I HA 0.314 4.489 4.170 0.008 0.000 0.305 148 I C 0.678 176.770 176.117 -0.041 0.000 1.247 148 I CA -0.321 60.958 61.300 -0.035 0.000 1.350 148 I CB -0.135 37.848 38.000 -0.029 0.000 1.194 148 I HN 0.429 nan 8.210 nan 0.000 0.441 149 E N 3.581 123.753 120.200 -0.046 0.000 2.534 149 E HA 0.044 4.399 4.350 0.008 0.000 0.264 149 E C -0.580 175.984 176.600 -0.060 0.000 0.981 149 E CA 0.761 57.131 56.400 -0.051 0.000 0.948 149 E CB 0.644 30.311 29.700 -0.056 0.000 0.934 149 E HN 0.225 nan 8.360 nan 0.000 0.459 150 K N 3.158 123.522 120.400 -0.060 0.000 2.328 150 K HA 0.446 4.772 4.320 0.008 0.000 0.246 150 K C -2.157 174.397 176.600 -0.078 0.000 0.955 150 K CA -2.149 54.096 56.287 -0.070 0.000 0.817 150 K CB 1.119 33.584 32.500 -0.058 0.000 1.208 150 K HN 0.298 nan 8.250 nan 0.000 0.432 151 P HA -0.027 nan 4.420 nan 0.000 0.278 151 P C -0.686 176.572 177.300 -0.071 0.000 1.268 151 P CA 0.127 63.167 63.100 -0.101 0.000 0.813 151 P CB 0.508 32.117 31.700 -0.152 0.000 1.180 152 D N -0.222 120.146 120.400 -0.053 0.000 2.479 152 D HA 0.293 4.938 4.640 0.008 0.000 0.246 152 D C -0.601 175.699 176.300 0.000 0.000 1.336 152 D CA -0.337 53.643 54.000 -0.033 0.000 0.967 152 D CB 0.611 41.390 40.800 -0.034 0.000 1.275 152 D HN 0.045 nan 8.370 nan 0.000 0.577 153 I N 2.776 123.341 120.570 -0.007 0.000 2.395 153 I HA 0.249 4.424 4.170 0.008 0.000 0.289 153 I C 0.155 176.240 176.117 -0.053 0.000 1.023 153 I CA -0.201 61.130 61.300 0.052 0.000 1.350 153 I CB 0.750 38.809 38.000 0.099 0.000 1.409 153 I HN 0.422 nan 8.210 nan 0.000 0.507 154 H N 6.947 125.935 119.070 -0.136 0.000 2.877 154 H HA 0.653 5.214 4.556 0.007 0.000 0.347 154 H C -1.546 173.692 175.328 -0.151 0.000 1.042 154 H CA -0.667 55.216 56.048 -0.276 0.000 1.276 154 H CB 1.213 30.911 29.762 -0.106 0.000 1.681 154 H HN 0.336 nan 8.280 nan 0.000 0.521 155 F N 2.554 122.222 119.950 -0.470 0.000 2.601 155 F HA 0.339 4.868 4.527 0.003 0.000 0.309 155 F C -0.027 175.516 175.800 -0.429 0.000 1.089 155 F CA -1.483 56.294 58.000 -0.371 0.000 0.940 155 F CB 0.657 39.573 39.000 -0.140 0.000 1.273 155 F HN 0.430 nan 8.300 nan 0.000 0.450 156 L N 0.103 121.311 121.223 -0.025 0.000 2.357 156 L HA -0.181 4.164 4.340 0.008 0.000 0.220 156 L C 0.838 177.765 176.870 0.094 0.000 1.123 156 L CA 1.902 56.741 54.840 -0.001 0.000 0.782 156 L CB -0.643 41.425 42.059 0.015 0.000 0.910 156 L HN 0.983 nan 8.230 nan 0.000 0.442 157 E N -2.721 117.631 120.200 0.253 0.000 3.293 157 E HA -0.141 4.214 4.350 0.008 0.000 0.316 157 E C -1.535 175.100 176.600 0.057 0.000 0.881 157 E CA 0.380 56.922 56.400 0.238 0.000 1.096 157 E CB -1.417 28.389 29.700 0.176 0.000 1.543 157 E HN 0.308 nan 8.360 nan 0.000 0.406 158 P HA 0.085 nan 4.420 nan 0.000 0.214 158 P C 0.266 177.518 177.300 -0.081 0.000 1.162 158 P CA 1.027 64.102 63.100 -0.041 0.000 0.871 158 P CB 0.140 31.811 31.700 -0.048 0.000 0.783 159 L N -0.778 120.344 121.223 -0.168 0.000 3.660 159 L HA -0.221 4.124 4.340 0.008 0.000 0.440 159 L C -0.509 176.305 176.870 -0.093 0.000 1.262 159 L CA 0.373 55.103 54.840 -0.184 0.000 0.837 159 L CB -2.278 39.679 42.059 -0.171 0.000 1.689 159 L HN 0.271 nan 8.230 nan 0.000 0.890 160 E N 0.040 120.190 120.200 -0.083 0.000 2.158 160 E HA 0.442 4.797 4.350 0.008 0.000 0.271 160 E C 0.117 176.685 176.600 -0.054 0.000 0.911 160 E CA -0.461 55.907 56.400 -0.054 0.000 0.767 160 E CB 1.970 31.643 29.700 -0.044 0.000 1.120 160 E HN 0.240 nan 8.360 nan 0.000 0.405 161 S N 1.619 117.293 115.700 -0.042 0.000 2.568 161 S HA 0.248 4.723 4.470 0.008 0.000 0.282 161 S C 1.204 175.781 174.600 -0.039 0.000 1.338 161 S CA 0.975 59.151 58.200 -0.040 0.000 1.045 161 S CB 0.289 63.467 63.200 -0.036 0.000 0.873 161 S HN 0.848 nan 8.310 nan 0.000 0.516 162 G N 2.845 111.622 108.800 -0.039 0.000 2.168 162 G HA2 -0.281 3.684 3.960 0.008 0.000 0.257 162 G HA3 -0.281 3.684 3.960 0.008 0.000 0.257 162 G C 0.016 174.894 174.900 -0.038 0.000 0.997 162 G CA 0.843 45.922 45.100 -0.035 0.000 0.708 162 G HN 0.907 nan 8.290 nan 0.000 0.520 163 R N 0.459 120.932 120.500 -0.045 0.000 2.575 163 R HA 0.553 4.898 4.340 0.008 0.000 0.293 163 R C -2.747 173.518 176.300 -0.057 0.000 0.983 163 R CA -2.039 54.033 56.100 -0.047 0.000 0.887 163 R CB 2.473 32.746 30.300 -0.045 0.000 1.184 163 R HN 0.055 nan 8.270 nan 0.000 0.445 164 P HA 0.159 nan 4.420 nan 0.000 0.282 164 P C -1.093 176.168 177.300 -0.064 0.000 1.274 164 P CA -0.113 62.950 63.100 -0.062 0.000 0.770 164 P CB 1.675 33.344 31.700 -0.052 0.000 0.867 165 T N 3.570 118.075 114.554 -0.081 0.000 2.930 165 T HA 0.476 4.831 4.350 0.008 0.000 0.290 165 T C -0.046 174.610 174.700 -0.073 0.000 1.052 165 T CA -0.750 61.305 62.100 -0.075 0.000 1.017 165 T CB 1.520 70.325 68.868 -0.105 0.000 1.137 165 T HN 0.263 nan 8.240 nan 0.000 0.511 166 R N 1.460 121.936 120.500 -0.040 0.000 2.393 166 R HA 0.547 4.892 4.340 0.008 0.000 0.315 166 R C -1.040 175.274 176.300 0.024 0.000 0.952 166 R CA -0.594 55.486 56.100 -0.033 0.000 0.842 166 R CB 1.140 31.428 30.300 -0.019 0.000 1.163 166 R HN 0.461 nan 8.270 nan 0.000 0.450 167 L N 1.764 122.989 121.223 0.004 0.000 2.317 167 L HA 0.537 4.882 4.340 0.008 0.000 0.281 167 L C 0.251 177.240 176.870 0.198 0.000 1.024 167 L CA -0.797 54.131 54.840 0.147 0.000 0.810 167 L CB 1.826 43.968 42.059 0.139 0.000 1.240 167 L HN 0.582 nan 8.230 nan 0.000 0.427 168 S N 0.865 116.749 115.700 0.306 0.000 2.500 168 S HA 0.590 5.065 4.470 0.008 0.000 0.301 168 S C -0.798 174.028 174.600 0.377 0.000 1.092 168 S CA -0.800 57.588 58.200 0.313 0.000 1.030 168 S CB 1.765 65.085 63.200 0.200 0.000 1.031 168 S HN 0.738 nan 8.310 nan 0.000 0.483 169 c N 3.758 122.576 118.600 0.363 0.000 2.379 169 c HA 0.924 5.499 4.570 0.008 0.000 0.323 169 c C -0.090 174.161 174.090 0.269 0.000 1.262 169 c CA 0.147 56.594 56.329 0.197 0.000 1.581 169 c CB 0.214 42.650 42.510 -0.123 0.000 2.221 169 c HN 1.210 nan 8.230 nan 0.000 0.497 170 S N 5.466 121.251 115.700 0.142 0.000 2.556 170 S HA 0.723 5.198 4.470 0.008 0.000 0.271 170 S C -1.404 173.205 174.600 0.016 0.000 1.135 170 S CA -0.752 57.526 58.200 0.130 0.000 0.858 170 S CB 1.514 64.772 63.200 0.096 0.000 1.114 170 S HN 1.020 nan 8.310 nan 0.000 0.468 171 L N 2.303 123.518 121.223 -0.013 0.000 2.262 171 L HA 0.657 5.002 4.340 0.008 0.000 0.288 171 L C -2.706 174.138 176.870 -0.044 0.000 1.035 171 L CA -1.872 52.933 54.840 -0.058 0.000 0.820 171 L CB 0.415 42.415 42.059 -0.099 0.000 1.204 171 L HN 0.507 nan 8.230 nan 0.000 0.424 172 P HA 0.199 nan 4.420 nan 0.000 0.269 172 P C 0.178 177.448 177.300 -0.050 0.000 1.211 172 P CA 0.519 63.591 63.100 -0.046 0.000 0.781 172 P CB 0.420 32.090 31.700 -0.049 0.000 0.877 173 G N 0.517 109.288 108.800 -0.049 0.000 2.393 173 G HA2 -0.174 3.791 3.960 0.008 0.000 0.299 173 G HA3 -0.174 3.791 3.960 0.008 0.000 0.299 173 G C 0.110 174.974 174.900 -0.060 0.000 0.990 173 G CA 0.469 45.536 45.100 -0.056 0.000 1.118 173 G HN 0.688 nan 8.290 nan 0.000 0.513 174 S N -1.328 114.341 115.700 -0.052 0.000 2.526 174 S HA 0.731 5.206 4.470 0.008 0.000 0.293 174 S C 0.421 174.995 174.600 -0.043 0.000 1.092 174 S CA -0.210 57.958 58.200 -0.052 0.000 0.980 174 S CB 1.319 64.491 63.200 -0.047 0.000 1.048 174 S HN 0.679 nan 8.310 nan 0.000 0.483 175 c N 2.357 120.927 118.600 -0.050 0.000 2.354 175 c HA 0.572 5.147 4.570 0.008 0.000 0.381 175 c C 1.160 175.234 174.090 -0.027 0.000 1.240 175 c CA -0.625 55.677 56.329 -0.044 0.000 2.089 175 c CB 1.006 43.477 42.510 -0.065 0.000 2.234 175 c HN 0.992 nan 8.230 nan 0.000 0.544 176 E N 0.473 120.661 120.200 -0.018 0.000 2.496 176 E HA 0.335 4.690 4.350 0.008 0.000 0.202 176 E C 0.958 177.552 176.600 -0.010 0.000 1.021 176 E CA 0.255 56.652 56.400 -0.004 0.000 1.015 176 E CB 0.075 29.779 29.700 0.007 0.000 1.102 176 E HN 0.635 nan 8.360 nan 0.000 0.452 177 A N 1.685 124.491 122.820 -0.025 0.000 1.832 177 A HA 0.098 4.423 4.320 0.008 0.000 0.214 177 A C 1.572 179.148 177.584 -0.012 0.000 1.200 177 A CA 1.371 53.392 52.037 -0.026 0.000 0.610 177 A CB -0.909 18.061 19.000 -0.050 0.000 0.842 177 A HN 0.403 nan 8.150 nan 0.000 0.444 178 G N -1.161 107.630 108.800 -0.015 0.000 2.508 178 G HA2 0.460 4.425 3.960 0.008 0.000 0.278 178 G HA3 0.460 4.425 3.960 0.008 0.000 0.278 178 G C -2.662 172.238 174.900 0.000 0.000 1.389 178 G CA -1.194 43.903 45.100 -0.004 0.000 1.050 178 G HN 0.214 nan 8.290 nan 0.000 0.522 179 P HA 0.156 nan 4.420 nan 0.000 0.261 179 P C -2.205 175.100 177.300 0.008 0.000 1.183 179 P CA -0.397 62.707 63.100 0.008 0.000 0.761 179 P CB 0.249 31.952 31.700 0.006 0.000 0.785 180 P HA -0.096 nan 4.420 nan 0.000 0.267 180 P C -0.296 177.021 177.300 0.029 0.000 1.175 180 P CA 0.727 63.851 63.100 0.040 0.000 0.763 180 P CB 0.307 32.042 31.700 0.059 0.000 0.795 181 L N 1.461 122.703 121.223 0.030 0.000 2.417 181 L HA 0.373 4.718 4.340 0.008 0.000 0.268 181 L C 1.158 178.015 176.870 -0.023 0.000 1.158 181 L CA 0.142 54.942 54.840 -0.066 0.000 0.819 181 L CB 0.561 42.517 42.059 -0.170 0.000 1.112 181 L HN 0.319 nan 8.230 nan 0.000 0.458 182 T N 1.374 115.844 114.554 -0.139 0.000 2.855 182 T HA 0.645 5.000 4.350 0.008 0.000 0.281 182 T C -0.764 173.820 174.700 -0.193 0.000 1.007 182 T CA -0.398 61.697 62.100 -0.008 0.000 1.009 182 T CB 0.422 69.293 68.868 0.007 0.000 0.983 182 T HN 0.191 nan 8.240 nan 0.000 0.455 183 F N 2.275 122.218 119.950 -0.012 0.000 2.522 183 F HA 0.699 5.231 4.527 0.008 0.000 0.324 183 F C 0.483 176.280 175.800 -0.005 0.000 1.077 183 F CA -0.793 57.177 58.000 -0.050 0.000 0.944 183 F CB 2.300 41.297 39.000 -0.005 0.000 1.175 183 F HN 0.651 nan 8.300 nan 0.000 0.468 184 S N 0.436 116.184 115.700 0.080 0.000 2.599 184 S HA 0.461 4.936 4.470 0.008 0.000 0.269 184 S C -1.731 172.902 174.600 0.056 0.000 1.135 184 S CA -0.997 57.281 58.200 0.130 0.000 1.027 184 S CB -0.114 63.131 63.200 0.075 0.000 1.129 184 S HN 0.503 nan 8.310 nan 0.000 0.458 185 W N 2.002 123.353 121.300 0.084 0.000 2.283 185 W HA 0.747 5.411 4.660 0.007 0.000 0.341 185 W C 0.430 176.977 176.519 0.047 0.000 1.206 185 W CA -0.161 57.225 57.345 0.069 0.000 1.294 185 W CB 1.151 30.653 29.460 0.070 0.000 1.154 185 W HN 0.673 nan 8.180 nan 0.000 0.613 186 T N 0.569 115.290 114.554 0.278 0.000 2.894 186 T HA 0.761 5.116 4.350 0.008 0.000 0.309 186 T C -0.470 174.316 174.700 0.144 0.000 1.208 186 T CA -0.542 61.656 62.100 0.163 0.000 1.016 186 T CB 1.846 70.772 68.868 0.096 0.000 1.192 186 T HN 0.909 nan 8.240 nan 0.000 0.491 187 G N 1.142 110.001 108.800 0.098 0.000 2.307 187 G HA2 0.080 4.045 3.960 0.008 0.000 0.348 187 G HA3 0.080 4.045 3.960 0.008 0.000 0.348 187 G C 0.075 175.008 174.900 0.054 0.000 1.603 187 G CA -0.876 44.269 45.100 0.075 0.000 0.961 187 G HN 0.545 nan 8.290 nan 0.000 0.686 188 N N 0.087 118.810 118.700 0.038 0.000 2.417 188 N HA -0.147 4.598 4.740 0.008 0.000 0.187 188 N C 2.375 177.897 175.510 0.021 0.000 1.027 188 N CA 1.433 54.499 53.050 0.027 0.000 0.891 188 N CB -0.031 38.468 38.487 0.021 0.000 0.956 188 N HN 0.864 nan 8.380 nan 0.000 0.442 189 A N 0.260 123.094 122.820 0.023 0.000 2.168 189 A HA 0.061 4.386 4.320 0.008 0.000 0.215 189 A C 2.185 179.769 177.584 0.000 0.000 1.152 189 A CA 0.403 52.445 52.037 0.008 0.000 0.716 189 A CB -0.166 18.837 19.000 0.005 0.000 0.794 189 A HN 0.177 nan 8.150 nan 0.000 0.465 190 L N -1.986 119.248 121.223 0.018 0.000 2.221 190 L HA -0.018 4.327 4.340 0.008 0.000 0.202 190 L C 2.660 179.534 176.870 0.008 0.000 1.074 190 L CA 0.939 55.786 54.840 0.012 0.000 0.795 190 L CB -0.637 41.451 42.059 0.050 0.000 0.960 190 L HN 0.415 nan 8.230 nan 0.000 0.458 191 S N 0.638 116.347 115.700 0.016 0.000 2.409 191 S HA -0.175 4.301 4.470 0.008 0.000 0.237 191 S C -0.288 174.314 174.600 0.002 0.000 1.060 191 S CA 1.958 60.165 58.200 0.012 0.000 1.052 191 S CB -0.844 62.363 63.200 0.013 0.000 0.871 191 S HN 0.243 nan 8.310 nan 0.000 0.465 192 P HA 0.087 nan 4.420 nan 0.000 0.223 192 P C 0.361 177.651 177.300 -0.017 0.000 1.151 192 P CA 0.654 63.747 63.100 -0.011 0.000 0.787 192 P CB 0.112 31.802 31.700 -0.016 0.000 0.788 193 L N -1.301 119.910 121.223 -0.020 0.000 2.687 193 L HA 0.285 4.630 4.340 0.008 0.000 0.252 193 L C 0.339 177.201 176.870 -0.014 0.000 1.115 193 L CA -1.011 53.814 54.840 -0.026 0.000 0.893 193 L CB 0.277 42.309 42.059 -0.045 0.000 1.670 193 L HN -0.280 nan 8.230 nan 0.000 0.531 194 D N 0.559 120.949 120.400 -0.016 0.000 2.295 194 D HA 0.162 4.807 4.640 0.008 0.000 0.248 194 D C -1.820 174.484 176.300 0.006 0.000 1.154 194 D CA -1.211 52.786 54.000 -0.005 0.000 0.857 194 D CB 1.550 42.346 40.800 -0.008 0.000 1.117 194 D HN 0.170 nan 8.370 nan 0.000 0.468 195 P HA -0.125 nan 4.420 nan 0.000 0.229 195 P C 1.069 178.392 177.300 0.038 0.000 1.150 195 P CA 0.881 64.000 63.100 0.032 0.000 0.765 195 P CB 0.550 32.268 31.700 0.030 0.000 0.783 196 E N -0.823 119.393 120.200 0.026 0.000 2.021 196 E HA -0.072 4.283 4.350 0.008 0.000 0.189 196 E C 1.505 178.124 176.600 0.032 0.000 0.980 196 E CA 1.688 58.104 56.400 0.027 0.000 0.803 196 E CB -1.305 28.404 29.700 0.015 0.000 0.766 196 E HN 0.317 nan 8.360 nan 0.000 0.449 197 T N -0.563 114.000 114.554 0.015 0.000 3.473 197 T HA 0.143 4.498 4.350 0.008 0.000 0.247 197 T C 0.838 175.544 174.700 0.010 0.000 1.010 197 T CA 0.137 62.239 62.100 0.004 0.000 0.940 197 T CB -0.301 68.550 68.868 -0.029 0.000 1.068 197 T HN -0.160 nan 8.240 nan 0.000 0.604 198 T N 1.364 115.960 114.554 0.069 0.000 3.092 198 T HA 0.229 4.584 4.350 0.008 0.000 0.258 198 T C 1.517 176.402 174.700 0.307 0.000 1.031 198 T CA -0.429 61.761 62.100 0.150 0.000 0.925 198 T CB 0.152 69.106 68.868 0.143 0.000 1.036 198 T HN 0.256 nan 8.240 nan 0.000 0.544 199 R N 0.932 121.563 120.500 0.218 0.000 2.437 199 R HA 0.341 4.686 4.340 0.008 0.000 0.257 199 R C 0.237 176.676 176.300 0.231 0.000 0.927 199 R CA -0.024 56.219 56.100 0.238 0.000 1.078 199 R CB 0.427 30.819 30.300 0.152 0.000 1.161 199 R HN 0.158 nan 8.270 nan 0.000 0.529 200 S N 0.906 116.710 115.700 0.174 0.000 2.562 200 S HA 0.049 4.524 4.470 0.008 0.000 0.275 200 S C 1.406 175.986 174.600 -0.033 0.000 1.281 200 S CA -0.164 58.056 58.200 0.033 0.000 1.045 200 S CB 1.891 65.087 63.200 -0.008 0.000 0.962 200 S HN 0.320 nan 8.310 nan 0.000 0.503 201 S N 1.599 116.952 115.700 -0.578 0.000 2.374 201 S HA -0.202 4.273 4.470 0.008 0.000 0.227 201 S C 0.621 175.146 174.600 -0.124 0.000 1.037 201 S CA 1.096 58.573 58.200 -1.204 0.000 1.024 201 S CB -0.346 62.072 63.200 -1.304 0.000 0.861 201 S HN 0.823 nan 8.310 nan 0.000 0.456 202 E N 0.113 120.285 120.200 -0.045 0.000 2.222 202 E HA 0.577 4.932 4.350 0.008 0.000 0.272 202 E C -1.475 175.097 176.600 -0.047 0.000 0.982 202 E CA -0.960 55.477 56.400 0.061 0.000 0.842 202 E CB 1.144 30.840 29.700 -0.008 0.000 1.144 202 E HN 0.304 nan 8.360 nan 0.000 0.397 203 L N 2.535 123.623 121.223 -0.224 0.000 2.516 203 L HA 0.376 4.722 4.340 0.008 0.000 0.267 203 L C -1.175 175.493 176.870 -0.337 0.000 0.957 203 L CA -0.142 54.426 54.840 -0.454 0.000 0.860 203 L CB 2.116 43.484 42.059 -1.152 0.000 1.265 203 L HN 0.537 nan 8.230 nan 0.000 0.403 204 T N 4.927 119.344 114.554 -0.229 0.000 2.907 204 T HA 0.781 5.136 4.350 0.008 0.000 0.284 204 T C -1.084 173.509 174.700 -0.178 0.000 1.004 204 T CA -0.279 61.723 62.100 -0.164 0.000 1.063 204 T CB 1.403 70.207 68.868 -0.107 0.000 0.992 204 T HN 0.532 nan 8.240 nan 0.000 0.483 205 L N 1.581 122.715 121.223 -0.149 0.000 2.518 205 L HA 0.611 4.956 4.340 0.008 0.000 0.257 205 L C -0.998 175.808 176.870 -0.105 0.000 0.980 205 L CA -0.233 54.525 54.840 -0.137 0.000 0.837 205 L CB 2.484 44.444 42.059 -0.166 0.000 1.410 205 L HN 0.631 nan 8.230 nan 0.000 0.410 206 T N 4.595 119.097 114.554 -0.087 0.000 2.991 206 T HA 0.463 4.818 4.350 0.008 0.000 0.347 206 T C -2.657 172.006 174.700 -0.063 0.000 1.122 206 T CA -0.796 61.262 62.100 -0.070 0.000 1.062 206 T CB 0.889 69.723 68.868 -0.056 0.000 1.043 206 T HN 0.486 nan 8.240 nan 0.000 0.491 207 P HA 0.289 nan 4.420 nan 0.000 0.270 207 P C -0.350 176.929 177.300 -0.035 0.000 1.223 207 P CA -0.417 62.651 63.100 -0.053 0.000 0.785 207 P CB 1.316 32.978 31.700 -0.063 0.000 0.923 208 R N 1.516 122.004 120.500 -0.020 0.000 2.912 208 R HA 0.380 4.726 4.340 0.008 0.000 0.262 208 R C -1.780 174.521 176.300 0.003 0.000 1.057 208 R CA -1.834 54.258 56.100 -0.013 0.000 0.981 208 R CB 0.608 30.902 30.300 -0.011 0.000 1.201 208 R HN 0.152 nan 8.270 nan 0.000 0.484 209 P HA -0.152 nan 4.420 nan 0.000 0.216 209 P C 0.162 177.485 177.300 0.039 0.000 1.150 209 P CA 1.295 64.396 63.100 0.001 0.000 0.837 209 P CB 0.328 32.015 31.700 -0.021 0.000 0.786 210 E N -0.344 119.872 120.200 0.027 0.000 2.077 210 E HA -0.183 4.172 4.350 0.008 0.000 0.193 210 E C 1.660 178.288 176.600 0.046 0.000 0.989 210 E CA 1.222 57.642 56.400 0.034 0.000 0.800 210 E CB -1.012 28.699 29.700 0.017 0.000 0.746 210 E HN 0.326 nan 8.360 nan 0.000 0.452 211 D N 0.151 120.573 120.400 0.037 0.000 2.221 211 D HA -0.142 4.503 4.640 0.008 0.000 0.204 211 D C 0.420 176.743 176.300 0.038 0.000 0.982 211 D CA 0.832 54.848 54.000 0.026 0.000 0.857 211 D CB -0.535 40.267 40.800 0.003 0.000 0.934 211 D HN 0.306 nan 8.370 nan 0.000 0.475 212 H N -0.242 118.814 119.070 -0.023 0.000 3.145 212 H HA 0.240 4.800 4.556 0.006 0.000 0.288 212 H C 1.408 176.731 175.328 -0.009 0.000 0.969 212 H CA 1.158 57.194 56.048 -0.021 0.000 1.444 212 H CB 0.034 29.784 29.762 -0.021 0.000 1.500 212 H HN 0.205 nan 8.280 nan 0.000 0.552 213 G N 3.261 111.786 108.800 -0.459 0.000 2.176 213 G HA2 -0.292 3.673 3.960 0.008 0.000 0.253 213 G HA3 -0.292 3.673 3.960 0.008 0.000 0.253 213 G C 0.607 175.438 174.900 -0.115 0.000 0.979 213 G CA 0.287 45.204 45.100 -0.305 0.000 0.641 213 G HN 0.820 nan 8.290 nan 0.000 0.530 214 T N 1.154 115.664 114.554 -0.073 0.000 2.868 214 T HA 0.475 4.830 4.350 0.008 0.000 0.292 214 T C 0.292 174.989 174.700 -0.005 0.000 1.028 214 T CA -0.198 61.889 62.100 -0.022 0.000 1.059 214 T CB 0.508 69.375 68.868 -0.002 0.000 0.991 214 T HN 0.223 nan 8.240 nan 0.000 0.531 215 N N 2.124 120.834 118.700 0.017 0.000 2.434 215 N HA 0.434 5.179 4.740 0.008 0.000 0.272 215 N C -0.996 174.555 175.510 0.068 0.000 1.040 215 N CA -0.463 52.611 53.050 0.038 0.000 0.956 215 N CB 0.989 39.496 38.487 0.033 0.000 1.108 215 N HN 0.327 nan 8.380 nan 0.000 0.481 216 L N 1.941 123.226 121.223 0.103 0.000 2.334 216 L HA 0.623 4.968 4.340 0.008 0.000 0.276 216 L C -0.370 176.604 176.870 0.173 0.000 1.014 216 L CA -0.110 54.829 54.840 0.166 0.000 0.815 216 L CB 1.809 43.999 42.059 0.218 0.000 1.268 216 L HN 0.447 nan 8.230 nan 0.000 0.428 217 T N 2.699 117.366 114.554 0.188 0.000 2.906 217 T HA 0.486 4.841 4.350 0.008 0.000 0.295 217 T C -1.530 173.179 174.700 0.016 0.000 1.061 217 T CA -0.467 61.687 62.100 0.090 0.000 1.000 217 T CB 1.504 70.400 68.868 0.046 0.000 1.103 217 T HN 0.730 nan 8.240 nan 0.000 0.486 218 c N 2.697 121.184 118.600 -0.188 0.000 2.431 218 c HA 0.676 5.251 4.570 0.008 0.000 0.321 218 c C -1.247 172.651 174.090 -0.319 0.000 1.202 218 c CA -0.316 55.715 56.329 -0.497 0.000 1.398 218 c CB 0.364 42.362 42.510 -0.853 0.000 2.047 218 c HN 0.952 nan 8.230 nan 0.000 0.465 219 Q N 5.043 124.668 119.800 -0.292 0.000 2.340 219 Q HA 0.667 5.012 4.340 0.008 0.000 0.268 219 Q C -0.977 174.850 176.000 -0.289 0.000 1.031 219 Q CA -0.232 55.439 55.803 -0.219 0.000 0.804 219 Q CB 2.349 31.009 28.738 -0.129 0.000 1.286 219 Q HN 0.718 nan 8.270 nan 0.000 0.448 220 M N 2.234 121.647 119.600 -0.312 0.000 2.321 220 M HA 0.522 5.007 4.480 0.008 0.000 0.315 220 M C -0.846 175.288 176.300 -0.278 0.000 1.052 220 M CA -0.822 54.222 55.300 -0.427 0.000 0.936 220 M CB 1.604 33.873 32.600 -0.552 0.000 1.639 220 M HN 0.261 nan 8.290 nan 0.000 0.433 221 K N 1.415 121.668 120.400 -0.245 0.000 2.400 221 K HA 0.523 4.848 4.320 0.008 0.000 0.246 221 K C -0.734 175.788 176.600 -0.130 0.000 0.995 221 K CA -0.920 55.277 56.287 -0.150 0.000 0.840 221 K CB 1.868 34.309 32.500 -0.098 0.000 1.293 221 K HN 0.459 nan 8.250 nan 0.000 0.445 222 R N 1.858 122.306 120.500 -0.086 0.000 3.585 222 R HA 0.091 4.436 4.340 0.008 0.000 0.324 222 R C -0.693 175.587 176.300 -0.034 0.000 1.372 222 R CA 0.169 56.232 56.100 -0.061 0.000 1.291 222 R CB -0.486 29.782 30.300 -0.052 0.000 1.470 222 R HN 0.480 nan 8.270 nan 0.000 0.633 227 V N 0.412 120.301 119.914 -0.041 0.000 3.093 227 V HA 0.661 4.786 4.120 0.008 0.000 0.320 227 V C 0.225 176.287 176.094 -0.053 0.000 1.093 227 V CA -0.618 61.654 62.300 -0.047 0.000 1.016 227 V CB 2.157 33.945 31.823 -0.058 0.000 1.096 227 V HN 0.632 nan 8.190 nan 0.000 0.452 228 T N 2.165 116.687 114.554 -0.052 0.000 2.977 228 T HA 0.506 4.861 4.350 0.008 0.000 0.346 228 T C -0.279 174.382 174.700 -0.065 0.000 1.140 228 T CA -0.357 61.711 62.100 -0.054 0.000 1.040 228 T CB 0.396 69.240 68.868 -0.040 0.000 1.046 228 T HN 0.961 nan 8.240 nan 0.000 0.494 229 T N 1.106 115.608 114.554 -0.086 0.000 2.949 229 T HA 0.737 5.092 4.350 0.008 0.000 0.300 229 T C -0.916 173.713 174.700 -0.119 0.000 0.988 229 T CA -0.976 61.064 62.100 -0.101 0.000 0.993 229 T CB 1.477 70.273 68.868 -0.121 0.000 0.984 229 T HN 0.646 nan 8.240 nan 0.000 0.442 230 E N 1.753 121.893 120.200 -0.101 0.000 2.392 230 E HA 0.719 5.074 4.350 0.008 0.000 0.279 230 E C -1.254 175.295 176.600 -0.085 0.000 0.964 230 E CA -1.312 55.023 56.400 -0.107 0.000 0.777 230 E CB 1.916 31.568 29.700 -0.080 0.000 1.249 230 E HN 0.492 nan 8.360 nan 0.000 0.449 231 R N 0.966 121.412 120.500 -0.089 0.000 2.514 231 R HA 0.415 4.760 4.340 0.008 0.000 0.296 231 R C -1.658 174.627 176.300 -0.025 0.000 1.012 231 R CA -0.164 55.903 56.100 -0.055 0.000 0.897 231 R CB 2.123 32.385 30.300 -0.063 0.000 1.184 231 R HN 0.626 nan 8.270 nan 0.000 0.440 232 T N 4.411 118.967 114.554 0.002 0.000 2.794 232 T HA 0.518 4.873 4.350 0.008 0.000 0.280 232 T C -0.636 174.096 174.700 0.054 0.000 0.987 232 T CA -0.530 61.591 62.100 0.034 0.000 0.993 232 T CB 1.180 70.064 68.868 0.025 0.000 0.939 232 T HN 0.456 nan 8.240 nan 0.000 0.449 233 V N 1.791 121.762 119.914 0.095 0.000 2.769 233 V HA 0.637 4.762 4.120 0.008 0.000 0.312 233 V C -0.493 175.659 176.094 0.097 0.000 1.061 233 V CA -1.198 61.169 62.300 0.111 0.000 0.931 233 V CB 1.870 33.805 31.823 0.187 0.000 1.010 233 V HN 0.851 nan 8.190 nan 0.000 0.433 234 Q N 2.801 122.643 119.800 0.069 0.000 2.296 234 Q HA 0.555 4.900 4.340 0.008 0.000 0.257 234 Q C -0.903 175.104 176.000 0.012 0.000 0.942 234 Q CA -0.601 55.216 55.803 0.024 0.000 0.939 234 Q CB 1.331 30.068 28.738 -0.002 0.000 1.198 234 Q HN 0.849 nan 8.270 nan 0.000 0.429 235 L N 3.566 124.770 121.223 -0.031 0.000 2.426 235 L HA 0.174 4.519 4.340 0.008 0.000 0.271 235 L C 0.601 177.374 176.870 -0.161 0.000 1.169 235 L CA -0.187 54.606 54.840 -0.078 0.000 0.836 235 L CB 0.324 42.334 42.059 -0.080 0.000 1.112 235 L HN 0.643 nan 8.230 nan 0.000 0.465 236 N N 2.376 121.007 118.700 -0.116 0.000 2.757 236 N HA 0.169 4.915 4.740 0.008 0.000 0.296 236 N C -0.766 174.781 175.510 0.061 0.000 1.874 236 N CA -0.281 52.724 53.050 -0.076 0.000 0.885 236 N CB 0.506 38.988 38.487 -0.009 0.000 1.242 236 N HN 0.256 nan 8.380 nan 0.000 0.488 237 V N 1.112 121.125 119.914 0.165 0.000 2.999 237 V HA 0.300 4.426 4.120 0.008 0.000 0.307 237 V C 0.771 176.969 176.094 0.174 0.000 1.084 237 V CA -0.038 62.352 62.300 0.150 0.000 1.155 237 V CB 0.891 32.795 31.823 0.135 0.000 0.975 237 V HN 0.667 nan 8.190 nan 0.000 0.490 238 S N 2.763 118.480 115.700 0.028 0.000 2.550 238 S HA 0.780 5.255 4.470 0.008 0.000 0.270 238 S C -0.944 173.631 174.600 -0.043 0.000 1.145 238 S CA -0.901 57.286 58.200 -0.021 0.000 0.852 238 S CB 1.328 64.531 63.200 0.004 0.000 1.119 238 S HN 0.853 nan 8.310 nan 0.000 0.465 239 L N 0.000 121.188 121.223 -0.058 0.000 2.949 239 L HA 0.000 4.345 4.340 0.008 0.000 0.249 239 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 239 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502