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 1t9g_1_R DATA FIRST_RESID 20 DATA SEQUENCE QSTLVIAEHA NDSLAPITLN TITAATRLGG EVSCLVAGTK CDKVAQDLCK DATA SEQUENCE VAGIAKVLVA QHDVYKGLLP EELTPLILAT QKQFNYTHIC AGASAFGKNL DATA SEQUENCE LPRVAAKLEV APISDIIAIK SPDTFVRTIY AGNALCTVKC DEKVKVFSVR DATA SEQUENCE GTSFDAAATS GGSASSEKAS STSPVEISEW LDQK 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.071 176.000 0.119 0.000 1.003 20 Q CA 0.000 55.872 55.803 0.115 0.000 1.022 20 Q CB 0.000 28.823 28.738 0.142 0.000 1.108 21 S N 1.482 117.287 115.700 0.175 0.000 2.608 21 S HA 0.932 5.401 4.470 -0.001 0.000 0.291 21 S C -0.186 174.603 174.600 0.314 0.000 1.146 21 S CA -0.368 57.961 58.200 0.216 0.000 1.043 21 S CB 1.545 64.883 63.200 0.230 0.000 1.037 21 S HN 0.578 nan 8.310 nan 0.000 0.520 22 T N 1.853 116.538 114.554 0.218 0.000 2.900 22 T HA 0.634 4.984 4.350 -0.001 0.000 0.295 22 T C -1.483 173.145 174.700 -0.120 0.000 1.044 22 T CA -0.302 61.871 62.100 0.121 0.000 0.995 22 T CB 1.246 70.138 68.868 0.040 0.000 1.072 22 T HN 0.580 nan 8.240 nan 0.000 0.473 23 L N 3.673 124.728 121.223 -0.281 0.000 2.362 23 L HA 0.793 5.132 4.340 -0.001 0.000 0.275 23 L C -1.392 175.303 176.870 -0.291 0.000 0.998 23 L CA -0.666 53.867 54.840 -0.512 0.000 0.820 23 L CB 1.627 43.064 42.059 -1.036 0.000 1.270 23 L HN 0.443 nan 8.230 nan 0.000 0.415 24 V N 6.180 125.947 119.914 -0.244 0.000 2.378 24 V HA 0.436 4.556 4.120 -0.001 0.000 0.288 24 V C -0.066 175.943 176.094 -0.141 0.000 1.016 24 V CA -0.708 61.482 62.300 -0.183 0.000 0.840 24 V CB 1.503 33.239 31.823 -0.145 0.000 0.994 24 V HN 0.514 nan 8.190 nan 0.000 0.431 25 I N 4.113 124.620 120.570 -0.105 0.000 2.421 25 I HA 0.342 4.512 4.170 -0.001 0.000 0.291 25 I C 0.907 177.019 176.117 -0.008 0.000 1.089 25 I CA -0.120 61.168 61.300 -0.020 0.000 1.354 25 I CB 0.484 38.526 38.000 0.071 0.000 1.413 25 I HN 0.684 nan 8.210 nan 0.000 0.513 26 A N 6.365 129.158 122.820 -0.044 0.000 2.404 26 A HA 0.188 4.507 4.320 -0.001 0.000 0.273 26 A C 0.563 178.010 177.584 -0.228 0.000 1.144 26 A CA -0.449 51.545 52.037 -0.071 0.000 0.806 26 A CB 0.011 19.002 19.000 -0.015 0.000 1.080 26 A HN 0.779 nan 8.150 nan 0.000 0.509 27 E N 2.287 122.269 120.200 -0.363 0.000 2.338 27 E HA 0.418 4.767 4.350 -0.001 0.000 0.272 27 E C -0.190 176.189 176.600 -0.368 0.000 1.029 27 E CA -0.064 55.891 56.400 -0.741 0.000 0.872 27 E CB 0.377 29.706 29.700 -0.618 0.000 1.015 27 E HN 0.938 nan 8.360 nan 0.000 0.417 28 H N 1.211 120.030 119.070 -0.419 0.000 2.984 28 H HA 0.826 5.381 4.556 -0.001 0.000 0.277 28 H C -1.717 173.498 175.328 -0.188 0.000 1.502 28 H CA -0.673 55.232 56.048 -0.239 0.000 1.195 28 H CB 1.214 30.867 29.762 -0.182 0.000 1.866 28 H HN 0.505 nan 8.280 nan 0.000 0.594 29 A N 0.195 123.087 122.820 0.120 0.000 2.562 29 A HA 0.420 4.739 4.320 -0.001 0.000 0.305 29 A C -0.959 176.646 177.584 0.034 0.000 1.059 29 A CA -0.443 51.616 52.037 0.037 0.000 0.835 29 A CB -0.366 18.624 19.000 -0.017 0.000 1.299 29 A HN 1.073 nan 8.150 nan 0.000 0.392 30 N N 1.457 120.168 118.700 0.018 0.000 2.721 30 N HA -0.189 4.551 4.740 -0.001 0.000 0.249 30 N C -0.818 174.682 175.510 -0.016 0.000 1.072 30 N CA 1.141 54.187 53.050 -0.007 0.000 0.710 30 N CB -1.253 37.229 38.487 -0.008 0.000 0.993 30 N HN 0.978 nan 8.380 nan 0.000 0.547 31 D N -0.917 119.467 120.400 -0.027 0.000 3.357 31 D HA -0.092 4.548 4.640 -0.001 0.000 0.238 31 D C -0.863 175.405 176.300 -0.053 0.000 1.126 31 D CA 1.391 55.353 54.000 -0.065 0.000 0.984 31 D CB -0.845 39.921 40.800 -0.057 0.000 0.925 31 D HN 0.394 nan 8.370 nan 0.000 0.414 32 S N 0.900 116.568 115.700 -0.053 0.000 2.277 32 S HA 0.279 4.748 4.470 -0.001 0.000 0.230 32 S C -0.882 173.706 174.600 -0.021 0.000 0.893 32 S CA -0.970 57.210 58.200 -0.033 0.000 1.044 32 S CB 0.363 63.554 63.200 -0.016 0.000 1.252 32 S HN 0.487 nan 8.310 nan 0.000 0.393 33 L N 5.076 126.273 121.223 -0.043 0.000 2.601 33 L HA 0.520 4.859 4.340 -0.001 0.000 0.277 33 L C 0.549 177.406 176.870 -0.021 0.000 1.219 33 L CA 0.926 55.748 54.840 -0.030 0.000 0.915 33 L CB 0.148 42.179 42.059 -0.048 0.000 1.160 33 L HN 0.730 nan 8.230 nan 0.000 0.494 34 A N 7.170 129.973 122.820 -0.028 0.000 2.450 34 A HA 0.450 4.769 4.320 -0.001 0.000 0.255 34 A C -1.528 176.037 177.584 -0.032 0.000 1.096 34 A CA -0.963 51.049 52.037 -0.041 0.000 0.778 34 A CB -0.222 18.731 19.000 -0.078 0.000 1.031 34 A HN 0.812 nan 8.150 nan 0.000 0.494 35 P HA -0.234 nan 4.420 nan 0.000 0.215 35 P C 1.507 178.805 177.300 -0.004 0.000 1.163 35 P CA 1.194 64.290 63.100 -0.007 0.000 0.894 35 P CB -0.037 31.664 31.700 0.001 0.000 0.791 36 I N -1.122 119.448 120.570 -0.001 0.000 2.576 36 I HA -0.309 3.861 4.170 -0.001 0.000 0.263 36 I C 1.246 177.358 176.117 -0.009 0.000 1.183 36 I CA 1.616 62.921 61.300 0.007 0.000 1.432 36 I CB -0.318 37.690 38.000 0.013 0.000 1.100 36 I HN 0.003 nan 8.210 nan 0.000 0.452 37 T N 0.737 115.275 114.554 -0.027 0.000 2.942 37 T HA -0.034 4.316 4.350 -0.001 0.000 0.265 37 T C 1.717 176.396 174.700 -0.035 0.000 1.062 37 T CA 1.163 63.238 62.100 -0.042 0.000 1.139 37 T CB -0.122 68.714 68.868 -0.052 0.000 0.883 37 T HN 0.323 nan 8.240 nan 0.000 0.468 38 L N 1.609 122.821 121.223 -0.018 0.000 2.005 38 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 38 L C 2.607 179.482 176.870 0.008 0.000 1.072 38 L CA 1.131 55.967 54.840 -0.007 0.000 0.744 38 L CB -0.769 41.291 42.059 0.002 0.000 0.895 38 L HN 0.285 nan 8.230 nan 0.000 0.433 39 N N -0.339 118.379 118.700 0.031 0.000 2.060 39 N HA -0.218 4.521 4.740 -0.001 0.000 0.195 39 N C 1.700 177.202 175.510 -0.013 0.000 1.028 39 N CA 2.221 55.313 53.050 0.070 0.000 0.861 39 N CB -0.948 37.602 38.487 0.105 0.000 1.029 39 N HN 0.375 nan 8.380 nan 0.000 0.428 40 T N 1.828 116.348 114.554 -0.058 0.000 2.778 40 T HA -0.070 4.280 4.350 -0.001 0.000 0.269 40 T C 2.128 176.747 174.700 -0.134 0.000 1.050 40 T CA 0.873 62.894 62.100 -0.133 0.000 1.137 40 T CB -0.146 68.651 68.868 -0.118 0.000 0.860 40 T HN 0.228 nan 8.240 nan 0.000 0.468 41 I N 0.622 121.145 120.570 -0.078 0.000 2.584 41 I HA -0.097 4.072 4.170 -0.001 0.000 0.255 41 I C 2.678 178.771 176.117 -0.041 0.000 1.145 41 I CA 0.816 62.080 61.300 -0.061 0.000 1.462 41 I CB -0.412 37.561 38.000 -0.045 0.000 1.102 41 I HN 0.189 nan 8.210 nan 0.000 0.433 42 T N 0.947 115.493 114.554 -0.014 0.000 2.607 42 T HA -0.258 4.091 4.350 -0.001 0.000 0.267 42 T C 2.077 176.779 174.700 0.004 0.000 1.049 42 T CA 1.799 63.922 62.100 0.039 0.000 1.162 42 T CB -0.405 68.539 68.868 0.127 0.000 0.863 42 T HN 0.475 nan 8.240 nan 0.000 0.424 43 A N 1.271 123.978 122.820 -0.187 0.000 1.986 43 A HA 0.050 4.370 4.320 -0.001 0.000 0.220 43 A C 2.592 180.090 177.584 -0.144 0.000 1.171 43 A CA 2.029 53.792 52.037 -0.457 0.000 0.640 43 A CB -1.046 17.314 19.000 -1.068 0.000 0.811 43 A HN 0.544 nan 8.150 nan 0.000 0.451 44 A N -0.263 122.502 122.820 -0.091 0.000 1.873 44 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 44 A C 2.418 179.986 177.584 -0.027 0.000 1.186 44 A CA 2.457 54.476 52.037 -0.031 0.000 0.616 44 A CB -1.421 17.549 19.000 -0.051 0.000 0.823 44 A HN 0.692 nan 8.150 nan 0.000 0.442 45 T N -1.604 112.938 114.554 -0.019 0.000 2.867 45 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 45 T C 1.868 176.568 174.700 0.000 0.000 1.057 45 T CA 0.960 63.056 62.100 -0.008 0.000 1.136 45 T CB -0.398 68.472 68.868 0.003 0.000 0.874 45 T HN 0.428 nan 8.240 nan 0.000 0.466 46 R N 1.256 121.768 120.500 0.021 0.000 2.153 46 R HA -0.074 4.266 4.340 -0.001 0.000 0.252 46 R C 2.325 178.619 176.300 -0.010 0.000 1.158 46 R CA 1.287 57.408 56.100 0.034 0.000 0.975 46 R CB -1.031 29.326 30.300 0.096 0.000 0.871 46 R HN 0.465 nan 8.270 nan 0.000 0.450 47 L N -0.117 121.078 121.223 -0.047 0.000 2.456 47 L HA 0.041 4.381 4.340 -0.001 0.000 0.224 47 L C 1.036 177.852 176.870 -0.090 0.000 1.148 47 L CA 0.652 55.424 54.840 -0.114 0.000 0.825 47 L CB -0.494 41.416 42.059 -0.248 0.000 0.937 47 L HN 0.341 nan 8.230 nan 0.000 0.450 48 G N 0.539 109.308 108.800 -0.050 0.000 2.374 48 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.289 48 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.289 48 G C 0.158 175.043 174.900 -0.025 0.000 1.004 48 G CA 0.077 45.160 45.100 -0.028 0.000 1.292 48 G HN 0.629 nan 8.290 nan 0.000 0.502 49 G N -1.331 107.456 108.800 -0.022 0.000 2.703 49 G HA2 0.921 4.880 3.960 -0.001 0.000 0.294 49 G HA3 0.921 4.880 3.960 -0.001 0.000 0.294 49 G C -0.378 174.526 174.900 0.008 0.000 1.451 49 G CA 0.505 45.605 45.100 -0.001 0.000 0.869 49 G HN 1.560 nan 8.290 nan 0.000 0.516 50 E N -0.135 120.080 120.200 0.024 0.000 2.694 50 E HA 0.368 4.718 4.350 -0.001 0.000 0.250 50 E C 0.222 176.833 176.600 0.019 0.000 0.963 50 E CA -0.043 56.369 56.400 0.021 0.000 0.949 50 E CB 0.686 30.404 29.700 0.029 0.000 0.911 50 E HN 0.982 nan 8.360 nan 0.000 0.500 51 V N 4.255 124.164 119.914 -0.007 0.000 2.353 51 V HA 0.246 4.365 4.120 -0.001 0.000 0.264 51 V C 0.488 176.549 176.094 -0.054 0.000 1.049 51 V CA -0.445 61.837 62.300 -0.031 0.000 0.896 51 V CB 0.989 32.789 31.823 -0.038 0.000 1.025 51 V HN 0.760 nan 8.190 nan 0.000 0.475 52 S N 3.857 119.506 115.700 -0.084 0.000 2.537 52 S HA 0.390 4.859 4.470 -0.001 0.000 0.275 52 S C -0.211 174.272 174.600 -0.194 0.000 1.272 52 S CA -0.341 57.769 58.200 -0.150 0.000 1.050 52 S CB 0.920 64.005 63.200 -0.191 0.000 0.961 52 S HN 0.924 nan 8.310 nan 0.000 0.496 53 C N 6.083 125.291 119.300 -0.152 0.000 2.396 53 C HA 0.763 5.222 4.460 -0.001 0.000 0.321 53 C C -0.824 174.095 174.990 -0.119 0.000 1.233 53 C CA -0.949 57.987 59.018 -0.138 0.000 1.440 53 C CB -0.150 27.531 27.740 -0.098 0.000 2.110 53 C HN 0.826 nan 8.230 nan 0.000 0.473 54 L N 6.778 127.931 121.223 -0.117 0.000 2.287 54 L HA 0.727 5.066 4.340 -0.001 0.000 0.287 54 L C -0.576 176.269 176.870 -0.042 0.000 1.022 54 L CA 0.046 54.839 54.840 -0.078 0.000 0.814 54 L CB 1.481 43.488 42.059 -0.087 0.000 1.217 54 L HN 0.629 nan 8.230 nan 0.000 0.420 55 V N 6.382 126.284 119.914 -0.019 0.000 2.328 55 V HA 0.862 4.982 4.120 -0.001 0.000 0.278 55 V C 0.056 176.178 176.094 0.047 0.000 1.021 55 V CA 0.147 62.466 62.300 0.031 0.000 0.838 55 V CB 0.895 32.699 31.823 -0.033 0.000 0.999 55 V HN 1.070 nan 8.190 nan 0.000 0.447 56 A N 4.935 127.789 122.820 0.057 0.000 2.337 56 A HA 1.056 5.376 4.320 -0.001 0.000 0.329 56 A C 0.248 177.862 177.584 0.050 0.000 1.146 56 A CA 0.174 52.154 52.037 -0.095 0.000 0.800 56 A CB 1.702 20.466 19.000 -0.393 0.000 1.220 56 A HN 1.861 nan 8.150 nan 0.000 0.472 57 G N -0.873 108.009 108.800 0.137 0.000 2.327 57 G HA2 0.433 4.393 3.960 -0.001 0.000 0.291 57 G HA3 0.433 4.393 3.960 -0.001 0.000 0.291 57 G C 0.348 175.410 174.900 0.270 0.000 1.290 57 G CA 0.864 46.102 45.100 0.230 0.000 0.857 57 G HN 1.525 nan 8.290 nan 0.000 0.520 58 T N -2.626 112.027 114.554 0.164 0.000 3.039 58 T HA 0.500 4.849 4.350 -0.001 0.000 0.250 58 T C 1.014 175.747 174.700 0.055 0.000 1.052 58 T CA 2.248 64.410 62.100 0.104 0.000 1.125 58 T CB -0.144 68.752 68.868 0.048 0.000 0.908 58 T HN 1.631 nan 8.240 nan 0.000 0.473 59 K N 0.159 120.581 120.400 0.037 0.000 2.575 59 K HA 0.684 5.004 4.320 -0.001 0.000 0.236 59 K C 0.568 177.148 176.600 -0.034 0.000 0.976 59 K CA -0.435 55.852 56.287 0.001 0.000 0.985 59 K CB -0.275 32.215 32.500 -0.017 0.000 1.198 59 K HN 0.401 nan 8.250 nan 0.000 0.464 60 C N 1.132 120.412 119.300 -0.033 0.000 2.525 60 C HA -0.017 4.443 4.460 -0.001 0.000 0.291 60 C C 2.421 177.341 174.990 -0.116 0.000 1.351 60 C CA 0.836 59.798 59.018 -0.093 0.000 1.771 60 C CB 0.209 27.938 27.740 -0.018 0.000 2.177 60 C HN 0.989 nan 8.230 nan 0.000 0.510 61 D N 2.731 123.092 120.400 -0.065 0.000 2.172 61 D HA -0.185 4.454 4.640 -0.001 0.000 0.196 61 D C 1.982 178.239 176.300 -0.072 0.000 0.999 61 D CA 2.626 56.592 54.000 -0.056 0.000 0.856 61 D CB -0.573 40.206 40.800 -0.035 0.000 0.934 61 D HN 0.491 nan 8.370 nan 0.000 0.453 62 K N 1.370 121.720 120.400 -0.084 0.000 1.985 62 K HA -0.019 4.300 4.320 -0.001 0.000 0.210 62 K C 2.717 179.253 176.600 -0.107 0.000 1.047 62 K CA 1.746 57.983 56.287 -0.083 0.000 0.932 62 K CB -1.360 31.093 32.500 -0.077 0.000 0.716 62 K HN 0.189 nan 8.250 nan 0.000 0.439 63 V N 1.135 120.949 119.914 -0.167 0.000 2.343 63 V HA -0.202 3.918 4.120 -0.001 0.000 0.247 63 V C 2.941 178.944 176.094 -0.152 0.000 1.051 63 V CA 1.889 64.069 62.300 -0.199 0.000 1.036 63 V CB -1.034 30.556 31.823 -0.387 0.000 0.654 63 V HN 0.686 nan 8.190 nan 0.000 0.451 64 A N -0.237 122.497 122.820 -0.143 0.000 1.927 64 A HA -0.348 3.971 4.320 -0.001 0.000 0.220 64 A C 2.385 179.927 177.584 -0.069 0.000 1.185 64 A CA 3.198 55.179 52.037 -0.093 0.000 0.639 64 A CB -0.935 18.023 19.000 -0.070 0.000 0.820 64 A HN 0.666 nan 8.150 nan 0.000 0.451 65 Q N -0.339 119.421 119.800 -0.066 0.000 2.046 65 Q HA -0.237 4.102 4.340 -0.001 0.000 0.200 65 Q C 1.800 177.771 176.000 -0.048 0.000 0.975 65 Q CA 1.871 57.645 55.803 -0.049 0.000 0.836 65 Q CB -0.994 27.718 28.738 -0.043 0.000 0.896 65 Q HN 0.805 nan 8.270 nan 0.000 0.428 66 D N 0.508 120.873 120.400 -0.057 0.000 2.097 66 D HA -0.096 4.543 4.640 -0.001 0.000 0.195 66 D C 2.026 178.298 176.300 -0.047 0.000 0.989 66 D CA 1.318 55.288 54.000 -0.050 0.000 0.827 66 D CB -0.103 40.664 40.800 -0.055 0.000 0.966 66 D HN 0.468 nan 8.370 nan 0.000 0.456 67 L N 0.522 121.710 121.223 -0.058 0.000 2.129 67 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 67 L C 2.739 179.583 176.870 -0.043 0.000 1.087 67 L CA 0.692 55.500 54.840 -0.054 0.000 0.757 67 L CB -0.299 41.722 42.059 -0.064 0.000 0.896 67 L HN 0.145 nan 8.230 nan 0.000 0.434 68 C N -0.762 118.514 119.300 -0.040 0.000 2.466 68 C HA -0.152 4.307 4.460 -0.001 0.000 0.278 68 C C 3.056 178.031 174.990 -0.025 0.000 1.288 68 C CA 0.697 59.697 59.018 -0.031 0.000 1.722 68 C CB -0.457 27.267 27.740 -0.028 0.000 2.017 68 C HN 0.382 nan 8.230 nan 0.000 0.488 69 K N 0.012 120.397 120.400 -0.025 0.000 2.211 69 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 69 K C 0.700 177.289 176.600 -0.018 0.000 1.047 69 K CA 0.366 56.641 56.287 -0.020 0.000 0.935 69 K CB -0.669 31.819 32.500 -0.020 0.000 0.728 69 K HN 0.520 nan 8.250 nan 0.000 0.452 70 V N 1.413 121.314 119.914 -0.022 0.000 2.637 70 V HA 0.337 4.457 4.120 -0.001 0.000 0.296 70 V C 0.554 176.638 176.094 -0.016 0.000 1.046 70 V CA -0.700 61.588 62.300 -0.019 0.000 1.066 70 V CB 0.711 32.519 31.823 -0.025 0.000 0.968 70 V HN 0.445 nan 8.190 nan 0.000 0.483 71 A N 3.956 126.769 122.820 -0.010 0.000 2.363 71 A HA 0.638 4.957 4.320 -0.001 0.000 0.270 71 A C 1.293 178.872 177.584 -0.008 0.000 1.121 71 A CA 0.498 52.530 52.037 -0.007 0.000 0.800 71 A CB 0.247 19.246 19.000 -0.002 0.000 1.052 71 A HN 1.857 nan 8.150 nan 0.000 0.493 72 G N 1.196 109.990 108.800 -0.009 0.000 2.352 72 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.204 72 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.204 72 G C 0.054 174.943 174.900 -0.018 0.000 1.004 72 G CA -0.034 45.060 45.100 -0.011 0.000 0.648 72 G HN 0.721 nan 8.290 nan 0.000 0.491 73 I N 2.695 123.252 120.570 -0.022 0.000 2.281 73 I HA 0.548 4.717 4.170 -0.001 0.000 0.293 73 I C 1.665 177.767 176.117 -0.025 0.000 1.085 73 I CA 0.312 61.594 61.300 -0.031 0.000 1.257 73 I CB 0.205 38.183 38.000 -0.036 0.000 1.430 73 I HN 0.244 nan 8.210 nan 0.000 0.489 74 A N 5.109 127.915 122.820 -0.024 0.000 1.968 74 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 74 A C 1.203 178.774 177.584 -0.021 0.000 1.169 74 A CA 0.910 52.937 52.037 -0.016 0.000 0.638 74 A CB 0.192 19.187 19.000 -0.008 0.000 0.812 74 A HN 0.448 nan 8.150 nan 0.000 0.446 75 K N -0.725 119.653 120.400 -0.038 0.000 2.535 75 K HA 0.554 4.873 4.320 -0.001 0.000 0.250 75 K C -1.882 174.681 176.600 -0.061 0.000 0.948 75 K CA -0.422 55.837 56.287 -0.047 0.000 0.796 75 K CB 1.592 34.050 32.500 -0.070 0.000 1.216 75 K HN 0.193 nan 8.250 nan 0.000 0.432 76 V N 5.734 125.620 119.914 -0.045 0.000 2.370 76 V HA 0.528 4.648 4.120 -0.001 0.000 0.283 76 V C -0.231 175.844 176.094 -0.031 0.000 1.023 76 V CA -0.712 61.559 62.300 -0.047 0.000 0.857 76 V CB 1.260 33.059 31.823 -0.040 0.000 0.985 76 V HN 0.766 nan 8.190 nan 0.000 0.443 77 L N 5.892 127.095 121.223 -0.034 0.000 2.295 77 L HA 0.619 4.958 4.340 -0.001 0.000 0.285 77 L C -0.449 176.428 176.870 0.012 0.000 1.035 77 L CA -0.491 54.353 54.840 0.006 0.000 0.806 77 L CB 1.878 43.946 42.059 0.015 0.000 1.214 77 L HN 0.331 nan 8.230 nan 0.000 0.426 78 V N 2.573 122.507 119.914 0.034 0.000 2.448 78 V HA 0.657 4.777 4.120 -0.001 0.000 0.295 78 V C 0.040 176.177 176.094 0.071 0.000 1.025 78 V CA -0.564 61.757 62.300 0.035 0.000 0.859 78 V CB 1.606 33.444 31.823 0.025 0.000 0.988 78 V HN 0.811 nan 8.190 nan 0.000 0.431 79 A N 4.641 127.511 122.820 0.084 0.000 2.399 79 A HA 0.617 4.936 4.320 -0.001 0.000 0.327 79 A C -0.325 177.409 177.584 0.250 0.000 1.367 79 A CA -0.428 51.707 52.037 0.164 0.000 0.842 79 A CB 0.511 19.593 19.000 0.137 0.000 1.142 79 A HN 0.793 nan 8.150 nan 0.000 0.495 80 Q N 1.314 121.245 119.800 0.218 0.000 2.230 80 Q HA 0.544 4.884 4.340 -0.001 0.000 0.253 80 Q C -1.110 175.046 176.000 0.261 0.000 0.919 80 Q CA -0.377 55.554 55.803 0.213 0.000 0.908 80 Q CB 0.933 29.729 28.738 0.097 0.000 1.245 80 Q HN 0.818 nan 8.270 nan 0.000 0.437 81 H N 1.755 120.890 119.070 0.109 0.000 2.987 81 H HA 0.017 4.572 4.556 -0.001 0.000 0.285 81 H C -0.870 174.390 175.328 -0.115 0.000 1.176 81 H CA -0.434 55.568 56.048 -0.077 0.000 1.596 81 H CB 0.967 30.528 29.762 -0.336 0.000 2.044 81 H HN 0.777 nan 8.280 nan 0.000 0.500 82 D N 2.804 123.387 120.400 0.306 0.000 2.218 82 D HA -0.095 4.545 4.640 -0.001 0.000 0.204 82 D C 2.077 178.404 176.300 0.045 0.000 0.976 82 D CA 0.948 55.031 54.000 0.139 0.000 0.853 82 D CB 0.362 41.216 40.800 0.090 0.000 0.939 82 D HN 0.230 nan 8.370 nan 0.000 0.481 83 V N 0.444 120.306 119.914 -0.087 0.000 2.913 83 V HA -0.214 3.906 4.120 -0.001 0.000 0.260 83 V C 0.575 176.522 176.094 -0.245 0.000 1.098 83 V CA 1.015 63.109 62.300 -0.344 0.000 1.121 83 V CB -0.533 30.836 31.823 -0.757 0.000 0.714 83 V HN 0.205 nan 8.190 nan 0.000 0.487 84 Y N 0.570 120.832 120.300 -0.063 0.000 2.740 84 Y HA 0.282 4.831 4.550 -0.001 0.000 0.356 84 Y C 1.041 176.905 175.900 -0.059 0.000 1.101 84 Y CA -0.790 57.285 58.100 -0.042 0.000 1.477 84 Y CB -0.823 37.632 38.460 -0.007 0.000 1.296 84 Y HN 0.138 nan 8.280 nan 0.000 0.507 85 K N 0.213 120.629 120.400 0.027 0.000 2.368 85 K HA 0.261 4.581 4.320 -0.001 0.000 0.282 85 K C 1.166 177.681 176.600 -0.142 0.000 1.035 85 K CA 0.781 56.992 56.287 -0.128 0.000 0.973 85 K CB 0.185 32.604 32.500 -0.134 0.000 0.957 85 K HN 0.636 nan 8.250 nan 0.000 0.474 86 G N 3.697 112.287 108.800 -0.351 0.000 2.187 86 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.261 86 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.261 86 G C 0.231 175.189 174.900 0.096 0.000 1.000 86 G CA 0.321 45.333 45.100 -0.147 0.000 0.718 86 G HN 0.821 nan 8.290 nan 0.000 0.519 87 L N -1.835 119.426 121.223 0.063 0.000 3.965 87 L HA -0.201 4.138 4.340 -0.001 0.000 0.499 87 L C 0.967 177.922 176.870 0.142 0.000 1.194 87 L CA 0.402 55.316 54.840 0.123 0.000 0.707 87 L CB -1.100 41.059 42.059 0.166 0.000 1.414 87 L HN 0.386 nan 8.230 nan 0.000 0.802 88 L N 2.726 124.027 121.223 0.130 0.000 2.380 88 L HA 0.196 4.536 4.340 -0.001 0.000 0.273 88 L C -0.661 176.236 176.870 0.044 0.000 1.138 88 L CA -1.488 53.410 54.840 0.097 0.000 0.832 88 L CB 0.590 42.714 42.059 0.108 0.000 1.124 88 L HN 0.026 nan 8.230 nan 0.000 0.454 89 P HA -0.079 nan 4.420 nan 0.000 0.223 89 P C 0.678 177.965 177.300 -0.022 0.000 1.151 89 P CA 0.872 63.939 63.100 -0.054 0.000 0.787 89 P CB 0.364 32.010 31.700 -0.091 0.000 0.788 90 E N -0.252 119.951 120.200 0.005 0.000 2.158 90 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 90 E C 1.984 178.604 176.600 0.034 0.000 0.982 90 E CA 0.784 57.191 56.400 0.012 0.000 0.823 90 E CB -0.476 29.232 29.700 0.014 0.000 0.766 90 E HN 0.178 nan 8.360 nan 0.000 0.468 91 E N 0.403 120.642 120.200 0.065 0.000 2.072 91 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 91 E C 2.090 178.788 176.600 0.165 0.000 0.982 91 E CA 0.742 57.220 56.400 0.129 0.000 0.803 91 E CB -0.121 29.699 29.700 0.200 0.000 0.755 91 E HN 0.285 nan 8.360 nan 0.000 0.453 92 L N 0.455 121.720 121.223 0.071 0.000 2.209 92 L HA -0.051 4.288 4.340 -0.001 0.000 0.207 92 L C 2.359 179.214 176.870 -0.025 0.000 1.094 92 L CA 0.904 55.725 54.840 -0.031 0.000 0.790 92 L CB -0.483 41.526 42.059 -0.084 0.000 0.932 92 L HN 0.129 nan 8.230 nan 0.000 0.447 93 T N 0.875 115.418 114.554 -0.017 0.000 2.684 93 T HA -0.085 4.265 4.350 -0.001 0.000 0.267 93 T C -0.546 174.159 174.700 0.008 0.000 1.036 93 T CA 1.675 63.763 62.100 -0.020 0.000 1.148 93 T CB -0.843 68.010 68.868 -0.025 0.000 0.863 93 T HN 0.283 nan 8.240 nan 0.000 0.436 94 P HA -0.000 nan 4.420 nan 0.000 0.219 94 P C 1.854 179.191 177.300 0.061 0.000 1.150 94 P CA 0.586 63.711 63.100 0.043 0.000 0.814 94 P CB -0.214 31.514 31.700 0.046 0.000 0.787 95 L N 0.226 121.493 121.223 0.073 0.000 1.989 95 L HA -0.156 4.183 4.340 -0.001 0.000 0.211 95 L C 2.328 179.232 176.870 0.056 0.000 1.071 95 L CA 2.038 56.925 54.840 0.079 0.000 0.749 95 L CB -1.351 40.731 42.059 0.039 0.000 0.890 95 L HN -0.101 nan 8.230 nan 0.000 0.431 96 I N -0.191 120.392 120.570 0.023 0.000 2.226 96 I HA -0.341 3.828 4.170 -0.001 0.000 0.245 96 I C 2.643 178.803 176.117 0.070 0.000 1.100 96 I CA 0.929 62.246 61.300 0.029 0.000 1.374 96 I CB -0.188 37.803 38.000 -0.014 0.000 1.057 96 I HN 0.267 nan 8.210 nan 0.000 0.413 97 L N 0.222 121.478 121.223 0.056 0.000 2.083 97 L HA -0.234 4.106 4.340 -0.001 0.000 0.209 97 L C 2.787 179.707 176.870 0.083 0.000 1.083 97 L CA 1.366 56.244 54.840 0.065 0.000 0.752 97 L CB -0.646 41.439 42.059 0.044 0.000 0.899 97 L HN 0.271 nan 8.230 nan 0.000 0.433 98 A N -0.695 122.176 122.820 0.085 0.000 1.873 98 A HA -0.194 4.126 4.320 -0.001 0.000 0.215 98 A C 2.325 179.982 177.584 0.120 0.000 1.186 98 A CA 2.230 54.319 52.037 0.087 0.000 0.616 98 A CB -0.900 18.153 19.000 0.088 0.000 0.823 98 A HN 0.358 nan 8.150 nan 0.000 0.442 99 T N -0.322 114.337 114.554 0.174 0.000 2.803 99 T HA -0.174 4.175 4.350 -0.001 0.000 0.269 99 T C 2.064 176.982 174.700 0.363 0.000 1.052 99 T CA 1.811 64.093 62.100 0.303 0.000 1.136 99 T CB -0.204 68.844 68.868 0.299 0.000 0.864 99 T HN 0.616 nan 8.240 nan 0.000 0.467 100 Q N 1.199 121.158 119.800 0.263 0.000 2.172 100 Q HA 0.035 4.374 4.340 -0.001 0.000 0.200 100 Q C 2.045 178.116 176.000 0.118 0.000 0.964 100 Q CA 1.587 57.539 55.803 0.248 0.000 0.855 100 Q CB -0.125 28.725 28.738 0.187 0.000 0.918 100 Q HN 0.373 nan 8.270 nan 0.000 0.444 101 K N -0.427 120.020 120.400 0.079 0.000 2.031 101 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 101 K C 2.136 178.710 176.600 -0.043 0.000 1.049 101 K CA 1.280 57.577 56.287 0.017 0.000 0.939 101 K CB -0.041 32.467 32.500 0.014 0.000 0.717 101 K HN 0.285 nan 8.250 nan 0.000 0.438 102 Q N -1.067 118.689 119.800 -0.074 0.000 2.291 102 Q HA -0.107 4.233 4.340 -0.001 0.000 0.205 102 Q C 0.718 176.432 176.000 -0.478 0.000 0.970 102 Q CA 1.244 56.880 55.803 -0.278 0.000 0.876 102 Q CB 0.282 28.818 28.738 -0.336 0.000 0.935 102 Q HN 0.211 nan 8.270 nan 0.000 0.455 103 F N -0.793 119.068 119.950 -0.148 0.000 2.729 103 F HA 0.252 4.779 4.527 -0.001 0.000 0.304 103 F C 0.156 175.669 175.800 -0.478 0.000 1.008 103 F CA -0.226 57.566 58.000 -0.346 0.000 1.188 103 F CB 0.556 39.231 39.000 -0.541 0.000 0.980 103 F HN -0.100 nan 8.300 nan 0.000 0.627 104 N N 1.363 119.953 118.700 -0.183 0.000 2.681 104 N HA -0.227 4.513 4.740 -0.001 0.000 0.259 104 N C -1.226 174.192 175.510 -0.154 0.000 1.066 104 N CA 0.217 53.195 53.050 -0.121 0.000 0.717 104 N CB -1.300 37.154 38.487 -0.055 0.000 0.885 104 N HN 0.207 nan 8.380 nan 0.000 0.547 105 Y N -0.079 120.295 120.300 0.123 0.000 2.397 105 Y HA 0.043 4.592 4.550 -0.001 0.000 0.335 105 Y C 2.325 178.292 175.900 0.112 0.000 1.213 105 Y CA 0.367 58.536 58.100 0.116 0.000 1.391 105 Y CB 0.489 39.008 38.460 0.099 0.000 1.293 105 Y HN 0.196 nan 8.280 nan 0.000 0.557 106 T N -2.254 112.488 114.554 0.313 0.000 3.035 106 T HA 0.059 4.408 4.350 -0.001 0.000 0.259 106 T C -0.117 174.608 174.700 0.041 0.000 1.078 106 T CA 0.695 62.909 62.100 0.189 0.000 1.132 106 T CB -0.275 68.762 68.868 0.282 0.000 0.900 106 T HN 0.551 nan 8.240 nan 0.000 0.480 107 H N 0.077 119.285 119.070 0.231 0.000 2.589 107 H HA 0.678 5.234 4.556 -0.001 0.000 0.351 107 H C -0.895 174.523 175.328 0.151 0.000 1.074 107 H CA -1.218 54.989 56.048 0.265 0.000 1.203 107 H CB 1.409 31.374 29.762 0.338 0.000 1.558 107 H HN 0.182 nan 8.280 nan 0.000 0.522 108 I N 3.255 123.942 120.570 0.195 0.000 2.468 108 I HA 0.339 4.508 4.170 -0.001 0.000 0.284 108 I C -0.360 175.581 176.117 -0.294 0.000 1.038 108 I CA -0.752 60.517 61.300 -0.052 0.000 1.083 108 I CB 0.822 38.795 38.000 -0.045 0.000 1.223 108 I HN 0.629 nan 8.210 nan 0.000 0.443 109 C N 3.580 122.585 119.300 -0.492 0.000 2.771 109 C HA 1.058 5.518 4.460 -0.001 0.000 0.333 109 C C -0.014 174.702 174.990 -0.456 0.000 1.267 109 C CA -0.427 58.061 59.018 -0.884 0.000 1.721 109 C CB 1.369 28.248 27.740 -1.435 0.000 2.222 109 C HN 0.966 nan 8.230 nan 0.000 0.485 110 A N 0.097 122.674 122.820 -0.404 0.000 2.610 110 A HA 0.808 5.128 4.320 -0.001 0.000 0.291 110 A C -0.205 177.303 177.584 -0.128 0.000 1.086 110 A CA 0.160 52.093 52.037 -0.175 0.000 0.677 110 A CB 0.395 19.363 19.000 -0.053 0.000 1.278 110 A HN 2.388 nan 8.150 nan 0.000 0.414 111 G N 0.761 109.543 108.800 -0.031 0.000 2.346 111 G HA2 0.559 4.518 3.960 -0.001 0.000 0.275 111 G HA3 0.559 4.518 3.960 -0.001 0.000 0.275 111 G C 0.824 175.738 174.900 0.023 0.000 1.190 111 G CA 0.441 45.536 45.100 -0.007 0.000 1.015 111 G HN 1.986 nan 8.290 nan 0.000 0.441 112 A N 3.141 125.962 122.820 0.001 0.000 2.461 112 A HA 0.268 4.588 4.320 -0.001 0.000 0.227 112 A C 1.570 179.173 177.584 0.032 0.000 1.824 112 A CA 0.732 52.775 52.037 0.011 0.000 1.828 112 A CB -0.999 18.016 19.000 0.025 0.000 0.679 112 A HN 1.029 nan 8.150 nan 0.000 0.668 113 S N -1.408 114.324 115.700 0.055 0.000 2.719 113 S HA 0.698 5.167 4.470 -0.001 0.000 0.285 113 S C 1.503 176.142 174.600 0.066 0.000 1.137 113 S CA -0.254 57.986 58.200 0.067 0.000 1.012 113 S CB 1.169 64.421 63.200 0.086 0.000 1.134 113 S HN 1.023 nan 8.310 nan 0.000 0.544 114 A N 0.405 123.266 122.820 0.069 0.000 1.917 114 A HA -0.052 4.268 4.320 -0.001 0.000 0.219 114 A C 1.839 179.463 177.584 0.065 0.000 1.182 114 A CA 1.945 54.014 52.037 0.053 0.000 0.633 114 A CB -1.241 17.793 19.000 0.057 0.000 0.819 114 A HN 0.925 nan 8.150 nan 0.000 0.448 115 F N 0.950 120.881 119.950 -0.032 0.000 2.113 115 F HA 0.024 4.550 4.527 -0.001 0.000 0.297 115 F C 2.280 178.043 175.800 -0.061 0.000 1.103 115 F CA 1.712 59.684 58.000 -0.047 0.000 1.248 115 F CB -0.776 38.185 39.000 -0.066 0.000 0.999 115 F HN 0.192 nan 8.300 nan 0.000 0.475 116 G N 0.410 109.250 108.800 0.067 0.000 2.469 116 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.219 116 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.219 116 G C 1.680 176.464 174.900 -0.192 0.000 1.150 116 G CA 1.138 46.186 45.100 -0.087 0.000 0.763 116 G HN 0.401 nan 8.290 nan 0.000 0.561 117 K N -0.144 120.185 120.400 -0.119 0.000 2.186 117 K HA 0.048 4.368 4.320 -0.001 0.000 0.202 117 K C 2.214 178.735 176.600 -0.132 0.000 1.052 117 K CA 0.580 56.805 56.287 -0.103 0.000 0.965 117 K CB -0.173 32.294 32.500 -0.054 0.000 0.746 117 K HN 0.348 nan 8.250 nan 0.000 0.457 118 N N 0.726 119.327 118.700 -0.165 0.000 2.188 118 N HA -0.159 4.580 4.740 -0.001 0.000 0.184 118 N C 1.760 177.136 175.510 -0.223 0.000 1.018 118 N CA 0.626 53.574 53.050 -0.170 0.000 0.858 118 N CB 0.159 38.554 38.487 -0.154 0.000 0.989 118 N HN 0.034 nan 8.380 nan 0.000 0.426 119 L N 0.941 121.951 121.223 -0.355 0.000 2.130 119 L HA 0.118 4.457 4.340 -0.001 0.000 0.200 119 L C 1.963 178.690 176.870 -0.238 0.000 1.075 119 L CA 1.133 55.756 54.840 -0.362 0.000 0.768 119 L CB -0.635 41.042 42.059 -0.636 0.000 0.933 119 L HN 0.122 nan 8.230 nan 0.000 0.451 120 L N 0.050 121.137 121.223 -0.226 0.000 2.046 120 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 120 L C -0.355 176.450 176.870 -0.109 0.000 1.077 120 L CA 1.196 55.939 54.840 -0.160 0.000 0.747 120 L CB -1.926 40.034 42.059 -0.165 0.000 0.896 120 L HN 0.235 nan 8.230 nan 0.000 0.432 121 P HA -0.157 nan 4.420 nan 0.000 0.222 121 P C 1.422 178.685 177.300 -0.061 0.000 1.147 121 P CA 1.186 64.245 63.100 -0.068 0.000 0.790 121 P CB -0.033 31.628 31.700 -0.064 0.000 0.780 122 R N -0.080 120.376 120.500 -0.074 0.000 2.057 122 R HA -0.068 4.271 4.340 -0.001 0.000 0.229 122 R C 1.930 178.200 176.300 -0.050 0.000 1.136 122 R CA 1.269 57.333 56.100 -0.060 0.000 0.952 122 R CB -0.928 29.332 30.300 -0.067 0.000 0.848 122 R HN -0.059 nan 8.270 nan 0.000 0.430 123 V N 1.743 121.619 119.914 -0.062 0.000 2.233 123 V HA -0.369 3.750 4.120 -0.001 0.000 0.252 123 V C 2.565 178.641 176.094 -0.030 0.000 1.063 123 V CA 2.231 64.503 62.300 -0.047 0.000 1.032 123 V CB -1.116 30.668 31.823 -0.065 0.000 0.645 123 V HN 0.589 nan 8.190 nan 0.000 0.446 124 A N 0.058 122.857 122.820 -0.035 0.000 1.859 124 A HA -0.273 4.047 4.320 -0.001 0.000 0.218 124 A C 2.497 180.071 177.584 -0.017 0.000 1.209 124 A CA 3.238 55.262 52.037 -0.022 0.000 0.639 124 A CB -1.306 17.679 19.000 -0.026 0.000 0.835 124 A HN 0.765 nan 8.150 nan 0.000 0.450 125 A N -0.823 121.984 122.820 -0.021 0.000 1.896 125 A HA -0.306 4.013 4.320 -0.001 0.000 0.220 125 A C 2.035 179.613 177.584 -0.010 0.000 1.206 125 A CA 2.763 54.790 52.037 -0.016 0.000 0.647 125 A CB -0.557 18.431 19.000 -0.020 0.000 0.828 125 A HN 0.400 nan 8.150 nan 0.000 0.455 126 K N -0.564 119.829 120.400 -0.011 0.000 2.209 126 K HA 0.061 4.380 4.320 -0.001 0.000 0.204 126 K C 1.654 178.255 176.600 0.003 0.000 1.048 126 K CA 0.972 57.257 56.287 -0.004 0.000 0.940 126 K CB -0.432 32.066 32.500 -0.003 0.000 0.729 126 K HN 0.583 nan 8.250 nan 0.000 0.451 127 L N -0.026 121.199 121.223 0.003 0.000 2.375 127 L HA 0.035 4.375 4.340 -0.001 0.000 0.215 127 L C -0.048 176.826 176.870 0.006 0.000 1.108 127 L CA 0.328 55.174 54.840 0.009 0.000 0.830 127 L CB -0.065 42.003 42.059 0.014 0.000 0.959 127 L HN 0.290 nan 8.230 nan 0.000 0.457 128 E N -0.394 119.806 120.200 0.001 0.000 2.957 128 E HA -0.166 4.184 4.350 -0.001 0.000 0.287 128 E C -0.217 176.384 176.600 0.001 0.000 0.976 128 E CA 0.374 56.774 56.400 0.000 0.000 0.907 128 E CB -2.112 27.589 29.700 0.002 0.000 1.456 128 E HN 0.389 nan 8.360 nan 0.000 0.421 129 V N -2.872 117.042 119.914 -0.000 0.000 2.850 129 V HA 0.858 4.977 4.120 -0.001 0.000 0.315 129 V C 0.350 176.441 176.094 -0.006 0.000 1.064 129 V CA -0.425 61.874 62.300 -0.001 0.000 0.979 129 V CB 2.019 33.842 31.823 0.000 0.000 1.039 129 V HN 0.219 nan 8.190 nan 0.000 0.452 130 A N 4.141 126.957 122.820 -0.006 0.000 2.276 130 A HA 0.799 5.119 4.320 -0.001 0.000 0.300 130 A C -1.754 175.822 177.584 -0.014 0.000 1.235 130 A CA -1.523 50.508 52.037 -0.009 0.000 0.867 130 A CB -0.091 18.906 19.000 -0.006 0.000 1.137 130 A HN 0.870 nan 8.150 nan 0.000 0.527 131 P HA 0.500 nan 4.420 nan 0.000 0.277 131 P C -0.678 176.601 177.300 -0.035 0.000 1.276 131 P CA -0.136 62.950 63.100 -0.023 0.000 0.788 131 P CB 0.766 32.449 31.700 -0.028 0.000 1.114 132 I N -0.786 119.758 120.570 -0.043 0.000 2.571 132 I HA 0.204 4.373 4.170 -0.001 0.000 0.289 132 I C -0.251 175.848 176.117 -0.029 0.000 1.115 132 I CA -0.552 60.707 61.300 -0.068 0.000 1.045 132 I CB 2.108 39.972 38.000 -0.226 0.000 1.238 132 I HN 0.159 nan 8.210 nan 0.000 0.424 133 S N 2.980 118.673 115.700 -0.012 0.000 2.565 133 S HA 0.288 4.757 4.470 -0.001 0.000 0.290 133 S C 0.259 174.880 174.600 0.034 0.000 1.150 133 S CA -0.018 58.184 58.200 0.004 0.000 1.058 133 S CB 1.185 64.381 63.200 -0.007 0.000 1.032 133 S HN 0.828 nan 8.310 nan 0.000 0.510 134 D N 0.929 121.357 120.400 0.046 0.000 2.911 134 D HA -0.181 4.459 4.640 -0.001 0.000 0.227 134 D C 0.149 176.522 176.300 0.121 0.000 1.164 134 D CA 0.807 54.849 54.000 0.070 0.000 0.782 134 D CB -1.660 39.170 40.800 0.050 0.000 1.094 134 D HN 0.657 nan 8.370 nan 0.000 0.425 135 I N -1.989 118.677 120.570 0.160 0.000 2.815 135 I HA 0.052 4.222 4.170 -0.001 0.000 0.291 135 I C 1.966 178.274 176.117 0.318 0.000 1.209 135 I CA -0.040 61.398 61.300 0.231 0.000 1.431 135 I CB 0.526 38.693 38.000 0.279 0.000 1.351 135 I HN 0.166 nan 8.210 nan 0.000 0.585 136 I N 2.245 122.984 120.570 0.282 0.000 4.139 136 I HA 0.597 4.767 4.170 -0.001 0.000 0.320 136 I C 0.854 177.047 176.117 0.127 0.000 1.290 136 I CA 0.045 61.481 61.300 0.227 0.000 1.253 136 I CB 0.275 38.332 38.000 0.095 0.000 1.122 136 I HN 0.711 nan 8.210 nan 0.000 0.421 137 A N 1.455 124.403 122.820 0.213 0.000 2.485 137 A HA 0.843 5.162 4.320 -0.001 0.000 0.292 137 A C -0.925 176.862 177.584 0.339 0.000 1.147 137 A CA -0.605 51.538 52.037 0.178 0.000 0.750 137 A CB 1.464 20.490 19.000 0.042 0.000 1.331 137 A HN 0.227 nan 8.150 nan 0.000 0.419 138 I N 1.386 122.116 120.570 0.267 0.000 2.466 138 I HA 0.241 4.411 4.170 -0.001 0.000 0.279 138 I C 0.723 176.812 176.117 -0.047 0.000 1.033 138 I CA -0.302 61.059 61.300 0.102 0.000 1.123 138 I CB 1.683 39.772 38.000 0.148 0.000 1.237 138 I HN 0.802 nan 8.210 nan 0.000 0.460 139 K N 2.764 123.081 120.400 -0.139 0.000 2.217 139 K HA 0.008 4.327 4.320 -0.001 0.000 0.202 139 K C 0.615 177.121 176.600 -0.156 0.000 1.051 139 K CA 0.748 56.962 56.287 -0.121 0.000 0.952 139 K CB 0.257 32.694 32.500 -0.104 0.000 0.736 139 K HN 0.790 nan 8.250 nan 0.000 0.453 140 S N -2.246 113.291 115.700 -0.272 0.000 2.688 140 S HA 0.115 4.584 4.470 -0.001 0.000 0.266 140 S C -2.858 171.543 174.600 -0.331 0.000 1.061 140 S CA -1.031 57.034 58.200 -0.225 0.000 0.844 140 S CB 0.963 64.076 63.200 -0.145 0.000 1.103 140 S HN -0.256 nan 8.310 nan 0.000 0.471 141 P HA -0.040 nan 4.420 nan 0.000 0.225 141 P C 0.371 177.707 177.300 0.059 0.000 1.141 141 P CA 2.070 65.162 63.100 -0.013 0.000 0.774 141 P CB -0.256 31.477 31.700 0.055 0.000 0.760 142 D N -5.273 115.014 120.400 -0.188 0.000 2.497 142 D HA 0.038 4.677 4.640 -0.001 0.000 0.256 142 D C -0.256 175.911 176.300 -0.222 0.000 1.273 142 D CA 0.195 54.137 54.000 -0.097 0.000 0.812 142 D CB -0.140 40.654 40.800 -0.009 0.000 1.190 142 D HN -0.119 nan 8.370 nan 0.000 0.524 143 T N 0.730 114.955 114.554 -0.548 0.000 2.807 143 T HA 0.622 4.971 4.350 -0.001 0.000 0.279 143 T C -1.021 173.226 174.700 -0.755 0.000 0.993 143 T CA -0.283 61.572 62.100 -0.408 0.000 0.970 143 T CB 1.217 69.954 68.868 -0.218 0.000 0.950 143 T HN -0.083 nan 8.240 nan 0.000 0.441 144 F N 0.797 120.728 119.950 -0.032 0.000 2.650 144 F HA 0.737 5.264 4.527 -0.000 0.000 0.320 144 F C -0.557 175.253 175.800 0.017 0.000 1.091 144 F CA -1.130 56.858 58.000 -0.019 0.000 0.962 144 F CB 1.822 40.787 39.000 -0.059 0.000 1.363 144 F HN 0.165 nan 8.300 nan 0.000 0.482 145 V N 2.327 122.396 119.914 0.259 0.000 2.488 145 V HA 0.508 4.628 4.120 -0.001 0.000 0.293 145 V C -0.570 175.622 176.094 0.164 0.000 1.027 145 V CA -0.843 61.555 62.300 0.164 0.000 0.862 145 V CB 1.579 33.468 31.823 0.110 0.000 1.008 145 V HN 0.754 nan 8.190 nan 0.000 0.428 146 R N 2.011 122.589 120.500 0.130 0.000 2.810 146 R HA 0.837 5.177 4.340 -0.001 0.000 0.245 146 R C 0.018 176.371 176.300 0.087 0.000 1.168 146 R CA -0.695 55.470 56.100 0.108 0.000 1.096 146 R CB 1.023 31.375 30.300 0.087 0.000 1.259 146 R HN 0.571 nan 8.270 nan 0.000 0.518 147 T N -1.393 113.207 114.554 0.077 0.000 2.881 147 T HA 0.650 5.000 4.350 -0.001 0.000 0.278 147 T C 0.504 175.249 174.700 0.076 0.000 0.982 147 T CA -0.877 61.267 62.100 0.075 0.000 0.989 147 T CB 0.753 69.661 68.868 0.066 0.000 1.058 147 T HN 0.672 nan 8.240 nan 0.000 0.529 148 I N -2.866 117.768 120.570 0.107 0.000 2.913 148 I HA 0.572 4.741 4.170 -0.001 0.000 0.302 148 I C -1.592 174.673 176.117 0.246 0.000 1.246 148 I CA -1.864 59.507 61.300 0.118 0.000 1.010 148 I CB 1.492 39.590 38.000 0.162 0.000 1.259 148 I HN 0.822 nan 8.210 nan 0.000 0.434 149 Y N 3.598 123.907 120.300 0.014 0.000 2.846 149 Y HA -0.092 4.458 4.550 -0.001 0.000 0.116 149 Y C 1.215 177.122 175.900 0.012 0.000 1.850 149 Y CA 0.806 58.913 58.100 0.011 0.000 1.087 149 Y CB -1.178 37.288 38.460 0.010 0.000 1.717 149 Y HN 1.309 nan 8.280 nan 0.000 0.317 150 A N 1.926 124.803 122.820 0.095 0.000 2.529 150 A HA -0.039 4.281 4.320 -0.001 0.000 0.301 150 A C 2.044 179.674 177.584 0.077 0.000 1.477 150 A CA 1.935 54.014 52.037 0.070 0.000 0.841 150 A CB -1.571 17.466 19.000 0.062 0.000 1.011 150 A HN 2.678 nan 8.150 nan 0.000 0.414 151 G N -1.244 107.607 108.800 0.085 0.000 2.186 151 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.266 151 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.266 151 G C 0.508 175.455 174.900 0.078 0.000 0.982 151 G CA 1.038 46.185 45.100 0.078 0.000 0.670 151 G HN 0.959 nan 8.290 nan 0.000 0.533 152 N N 0.677 119.434 118.700 0.094 0.000 2.609 152 N HA 0.412 5.152 4.740 -0.001 0.000 0.190 152 N C 0.943 176.473 175.510 0.034 0.000 1.157 152 N CA 1.313 54.397 53.050 0.055 0.000 0.918 152 N CB 0.102 38.614 38.487 0.043 0.000 0.978 152 N HN 1.053 nan 8.380 nan 0.000 0.448 153 A N -0.545 122.316 122.820 0.069 0.000 2.532 153 A HA 0.717 5.037 4.320 -0.001 0.000 0.290 153 A C -1.473 176.151 177.584 0.066 0.000 1.143 153 A CA -0.555 51.511 52.037 0.049 0.000 0.728 153 A CB 1.139 20.162 19.000 0.039 0.000 1.317 153 A HN 0.050 nan 8.150 nan 0.000 0.414 154 L N 0.597 121.850 121.223 0.051 0.000 2.316 154 L HA 0.470 4.810 4.340 -0.001 0.000 0.280 154 L C -0.455 176.451 176.870 0.059 0.000 1.006 154 L CA -0.035 54.838 54.840 0.055 0.000 0.836 154 L CB 1.155 43.237 42.059 0.040 0.000 1.221 154 L HN 0.768 nan 8.230 nan 0.000 0.418 155 C N 2.733 122.077 119.300 0.073 0.000 2.330 155 C HA 0.727 5.186 4.460 -0.001 0.000 0.344 155 C C 0.358 175.392 174.990 0.074 0.000 1.273 155 C CA -0.179 58.883 59.018 0.073 0.000 1.879 155 C CB 0.339 28.128 27.740 0.082 0.000 2.376 155 C HN 0.859 nan 8.230 nan 0.000 0.534 156 T N 5.720 120.312 114.554 0.063 0.000 2.772 156 T HA 0.517 4.867 4.350 -0.001 0.000 0.288 156 T C -0.573 174.166 174.700 0.066 0.000 0.994 156 T CA -0.286 61.852 62.100 0.063 0.000 0.951 156 T CB 0.907 69.798 68.868 0.037 0.000 0.933 156 T HN 0.596 nan 8.240 nan 0.000 0.447 157 V N 3.444 123.417 119.914 0.098 0.000 2.495 157 V HA 0.538 4.658 4.120 -0.001 0.000 0.298 157 V C 0.035 176.197 176.094 0.113 0.000 1.031 157 V CA -1.229 61.132 62.300 0.101 0.000 0.871 157 V CB 1.704 33.595 31.823 0.114 0.000 0.988 157 V HN 0.766 nan 8.190 nan 0.000 0.432 158 K N 3.733 124.175 120.400 0.070 0.000 2.234 158 K HA 0.536 4.856 4.320 -0.001 0.000 0.277 158 K C -0.600 176.044 176.600 0.074 0.000 1.038 158 K CA -0.320 55.999 56.287 0.054 0.000 0.888 158 K CB 1.041 33.552 32.500 0.018 0.000 1.091 158 K HN 0.893 nan 8.250 nan 0.000 0.467 159 C N 5.082 124.446 119.300 0.108 0.000 2.281 159 C HA 0.433 4.892 4.460 -0.001 0.000 0.325 159 C C -0.244 174.778 174.990 0.053 0.000 1.282 159 C CA -0.542 58.531 59.018 0.090 0.000 1.640 159 C CB -0.125 27.697 27.740 0.136 0.000 2.288 159 C HN 0.936 nan 8.230 nan 0.000 0.507 160 D N 4.243 124.661 120.400 0.030 0.000 2.755 160 D HA 0.138 4.778 4.640 -0.001 0.000 0.257 160 D C 0.294 176.600 176.300 0.010 0.000 1.291 160 D CA 0.061 54.071 54.000 0.018 0.000 0.836 160 D CB 0.543 41.352 40.800 0.014 0.000 1.059 160 D HN 0.713 nan 8.370 nan 0.000 0.486 161 E N 0.261 120.464 120.200 0.005 0.000 2.312 161 E HA 0.043 4.393 4.350 -0.001 0.000 0.259 161 E C 1.348 177.944 176.600 -0.007 0.000 1.122 161 E CA -0.232 56.167 56.400 -0.002 0.000 0.922 161 E CB 1.256 30.953 29.700 -0.005 0.000 1.109 161 E HN -0.080 nan 8.360 nan 0.000 0.442 162 K N -1.034 119.365 120.400 -0.001 0.000 2.362 162 K HA 0.047 4.366 4.320 -0.001 0.000 0.200 162 K C 0.867 177.466 176.600 -0.002 0.000 1.046 162 K CA 0.351 56.639 56.287 0.003 0.000 0.952 162 K CB -0.811 31.695 32.500 0.010 0.000 0.753 162 K HN 0.362 nan 8.250 nan 0.000 0.466 163 V N -0.235 119.669 119.914 -0.017 0.000 2.752 163 V HA 0.447 4.566 4.120 -0.001 0.000 0.302 163 V C -1.441 174.620 176.094 -0.055 0.000 1.133 163 V CA -1.641 60.644 62.300 -0.024 0.000 0.919 163 V CB 1.917 33.753 31.823 0.022 0.000 1.026 163 V HN 0.012 nan 8.190 nan 0.000 0.429 164 K N 2.844 123.157 120.400 -0.144 0.000 2.248 164 K HA 0.717 5.036 4.320 -0.001 0.000 0.281 164 K C -0.658 176.036 176.600 0.158 0.000 1.054 164 K CA -0.233 56.005 56.287 -0.081 0.000 0.903 164 K CB 1.578 33.914 32.500 -0.273 0.000 1.077 164 K HN 0.592 nan 8.250 nan 0.000 0.474 165 V N 4.877 124.885 119.914 0.157 0.000 2.540 165 V HA 0.727 4.846 4.120 -0.001 0.000 0.302 165 V C -0.797 175.428 176.094 0.219 0.000 1.035 165 V CA -0.915 61.479 62.300 0.156 0.000 0.873 165 V CB 0.427 32.262 31.823 0.021 0.000 0.992 165 V HN 0.716 nan 8.190 nan 0.000 0.428 166 F N 1.400 121.249 119.950 -0.168 0.000 2.746 166 F HA 0.774 5.301 4.527 -0.001 0.000 0.311 166 F C -0.559 175.153 175.800 -0.148 0.000 1.135 166 F CA -0.897 56.976 58.000 -0.213 0.000 0.954 166 F CB 0.865 39.625 39.000 -0.400 0.000 1.276 166 F HN 0.510 nan 8.300 nan 0.000 0.440 167 S N 0.743 116.373 115.700 -0.116 0.000 2.664 167 S HA 0.948 5.417 4.470 -0.001 0.000 0.304 167 S C -1.473 173.124 174.600 -0.006 0.000 1.099 167 S CA -0.808 57.300 58.200 -0.154 0.000 1.003 167 S CB 1.988 65.133 63.200 -0.092 0.000 1.092 167 S HN 0.980 nan 8.310 nan 0.000 0.525 168 V N 1.393 121.297 119.914 -0.017 0.000 2.569 168 V HA 0.492 4.611 4.120 -0.001 0.000 0.301 168 V C -0.037 176.117 176.094 0.100 0.000 1.044 168 V CA -0.796 61.539 62.300 0.058 0.000 0.874 168 V CB 1.677 33.455 31.823 -0.075 0.000 1.002 168 V HN 0.985 nan 8.190 nan 0.000 0.424 169 R N 2.764 123.380 120.500 0.193 0.000 2.449 169 R HA 0.293 4.632 4.340 -0.001 0.000 0.296 169 R C 1.432 177.864 176.300 0.220 0.000 1.047 169 R CA 0.847 57.054 56.100 0.177 0.000 1.018 169 R CB 0.933 31.329 30.300 0.160 0.000 0.962 169 R HN 0.920 nan 8.270 nan 0.000 0.428 170 G N 1.854 110.738 108.800 0.140 0.000 2.545 170 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.217 170 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.217 170 G C 1.133 176.124 174.900 0.151 0.000 1.218 170 G CA 1.248 46.425 45.100 0.129 0.000 0.787 170 G HN 0.784 nan 8.290 nan 0.000 0.571 171 T N -1.520 113.096 114.554 0.103 0.000 3.077 171 T HA 0.024 4.373 4.350 -0.001 0.000 0.269 171 T C 2.141 176.870 174.700 0.047 0.000 1.146 171 T CA 1.523 63.664 62.100 0.068 0.000 1.091 171 T CB -0.080 68.814 68.868 0.042 0.000 0.892 171 T HN 0.115 nan 8.240 nan 0.000 0.533 172 S N 0.174 115.930 115.700 0.092 0.000 2.558 172 S HA 0.394 4.864 4.470 -0.001 0.000 0.217 172 S C -0.270 174.043 174.600 -0.479 0.000 0.975 172 S CA -0.252 57.883 58.200 -0.109 0.000 0.912 172 S CB -0.173 63.012 63.200 -0.024 0.000 0.776 172 S HN 0.583 nan 8.310 nan 0.000 0.526 173 F N 0.852 120.826 119.950 0.039 0.000 2.599 173 F HA 0.384 4.911 4.527 -0.001 0.000 0.311 173 F C -0.648 175.167 175.800 0.025 0.000 1.076 173 F CA -1.622 56.400 58.000 0.036 0.000 0.937 173 F CB 1.169 40.198 39.000 0.047 0.000 1.282 173 F HN -0.151 nan 8.300 nan 0.000 0.460 174 D N 1.003 121.513 120.400 0.184 0.000 2.339 174 D HA 0.467 5.106 4.640 -0.001 0.000 0.245 174 D C -0.323 176.041 176.300 0.106 0.000 1.115 174 D CA -0.359 53.705 54.000 0.105 0.000 0.917 174 D CB 0.879 41.721 40.800 0.069 0.000 1.192 174 D HN 0.677 nan 8.370 nan 0.000 0.428 175 A N 1.153 124.013 122.820 0.068 0.000 2.492 175 A HA 0.487 4.806 4.320 -0.001 0.000 0.254 175 A C 0.415 178.021 177.584 0.038 0.000 1.091 175 A CA -0.469 51.597 52.037 0.048 0.000 0.768 175 A CB -0.146 18.873 19.000 0.032 0.000 1.028 175 A HN 0.648 nan 8.150 nan 0.000 0.498 176 A N 2.569 125.407 122.820 0.029 0.000 2.445 176 A HA 0.547 4.867 4.320 -0.001 0.000 0.242 176 A C 1.008 178.598 177.584 0.011 0.000 1.075 176 A CA 0.146 52.194 52.037 0.020 0.000 0.777 176 A CB -0.190 18.816 19.000 0.010 0.000 1.013 176 A HN 2.315 nan 8.150 nan 0.000 0.493 177 A N 2.034 124.860 122.820 0.010 0.000 2.573 177 A HA 0.306 4.625 4.320 -0.001 0.000 0.250 177 A C 1.576 179.159 177.584 -0.002 0.000 1.049 177 A CA 0.714 52.753 52.037 0.004 0.000 0.767 177 A CB -0.545 18.457 19.000 0.004 0.000 0.965 177 A HN 1.748 nan 8.150 nan 0.000 0.514 178 T N 0.444 114.995 114.554 -0.004 0.000 3.007 178 T HA 0.046 4.395 4.350 -0.001 0.000 0.270 178 T C 0.842 175.535 174.700 -0.011 0.000 1.107 178 T CA 1.085 63.179 62.100 -0.010 0.000 1.118 178 T CB -0.557 68.305 68.868 -0.011 0.000 0.889 178 T HN 1.033 nan 8.240 nan 0.000 0.506 179 S N -0.809 114.887 115.700 -0.008 0.000 2.704 179 S HA 0.670 5.140 4.470 -0.001 0.000 0.305 179 S C 1.041 175.637 174.600 -0.006 0.000 1.107 179 S CA -0.368 57.828 58.200 -0.008 0.000 0.993 179 S CB 1.237 64.433 63.200 -0.007 0.000 1.110 179 S HN 1.120 nan 8.310 nan 0.000 0.534 180 G N -0.566 108.231 108.800 -0.006 0.000 2.132 180 G HA2 0.007 3.967 3.960 -0.001 0.000 0.234 180 G HA3 0.007 3.967 3.960 -0.001 0.000 0.234 180 G C 0.310 175.207 174.900 -0.006 0.000 0.989 180 G CA -0.318 44.779 45.100 -0.005 0.000 0.676 180 G HN 1.302 nan 8.290 nan 0.000 0.522 181 G N -0.603 108.192 108.800 -0.008 0.000 2.356 181 G HA2 0.533 4.492 3.960 -0.001 0.000 0.298 181 G HA3 0.533 4.492 3.960 -0.001 0.000 0.298 181 G C 0.331 175.225 174.900 -0.009 0.000 1.145 181 G CA 0.515 45.609 45.100 -0.010 0.000 0.850 181 G HN 0.623 nan 8.290 nan 0.000 0.487 182 S N 0.563 116.258 115.700 -0.008 0.000 2.525 182 S HA 0.452 4.922 4.470 -0.001 0.000 0.242 182 S C 0.839 175.435 174.600 -0.006 0.000 1.164 182 S CA -0.301 57.895 58.200 -0.006 0.000 1.154 182 S CB 0.103 63.301 63.200 -0.003 0.000 0.875 182 S HN 0.976 nan 8.310 nan 0.000 0.482 183 A N 2.161 124.975 122.820 -0.011 0.000 2.409 183 A HA 0.562 4.881 4.320 -0.001 0.000 0.262 183 A C 0.698 178.277 177.584 -0.009 0.000 1.113 183 A CA -0.505 51.524 52.037 -0.013 0.000 0.790 183 A CB 0.177 19.164 19.000 -0.021 0.000 1.046 183 A HN 0.529 nan 8.150 nan 0.000 0.496 184 S N 2.071 117.769 115.700 -0.004 0.000 2.562 184 S HA 0.425 4.894 4.470 -0.001 0.000 0.281 184 S C 0.308 174.907 174.600 -0.001 0.000 1.333 184 S CA 0.075 58.277 58.200 0.003 0.000 1.052 184 S CB 0.934 64.142 63.200 0.014 0.000 0.884 184 S HN 1.544 nan 8.310 nan 0.000 0.506 185 S N 1.251 116.953 115.700 0.003 0.000 2.456 185 S HA 0.471 4.941 4.470 -0.001 0.000 0.316 185 S C -0.722 173.889 174.600 0.019 0.000 1.089 185 S CA -0.750 57.452 58.200 0.003 0.000 1.101 185 S CB 0.857 64.053 63.200 -0.007 0.000 0.995 185 S HN 0.918 nan 8.310 nan 0.000 0.468 186 E N 2.795 123.014 120.200 0.031 0.000 2.277 186 E HA 0.464 4.813 4.350 -0.001 0.000 0.266 186 E C -1.083 175.555 176.600 0.063 0.000 0.901 186 E CA -0.992 55.441 56.400 0.056 0.000 0.782 186 E CB 1.081 30.832 29.700 0.085 0.000 1.228 186 E HN 0.453 nan 8.360 nan 0.000 0.424 187 K N 1.649 122.091 120.400 0.069 0.000 2.416 187 K HA 0.281 4.601 4.320 -0.001 0.000 0.283 187 K C -0.538 176.127 176.600 0.108 0.000 1.037 187 K CA 0.245 56.577 56.287 0.075 0.000 0.995 187 K CB 0.870 33.408 32.500 0.062 0.000 0.938 187 K HN 0.542 nan 8.250 nan 0.000 0.475 188 A N 2.936 125.822 122.820 0.111 0.000 2.406 188 A HA 0.273 4.592 4.320 -0.001 0.000 0.243 188 A C -0.219 177.449 177.584 0.139 0.000 1.082 188 A CA -0.230 51.892 52.037 0.141 0.000 0.786 188 A CB 0.017 19.089 19.000 0.120 0.000 1.029 188 A HN 0.839 nan 8.150 nan 0.000 0.495 189 S N 0.962 116.754 115.700 0.153 0.000 2.585 189 S HA 0.487 4.956 4.470 -0.001 0.000 0.273 189 S C 0.286 174.963 174.600 0.130 0.000 1.339 189 S CA -0.098 58.173 58.200 0.120 0.000 1.028 189 S CB 0.636 63.895 63.200 0.099 0.000 0.906 189 S HN 1.209 nan 8.310 nan 0.000 0.528 190 S N 0.766 116.535 115.700 0.115 0.000 2.638 190 S HA 0.780 5.249 4.470 -0.001 0.000 0.298 190 S C -0.263 174.412 174.600 0.125 0.000 1.111 190 S CA -0.770 57.514 58.200 0.141 0.000 1.027 190 S CB 1.594 64.868 63.200 0.122 0.000 1.064 190 S HN 0.855 nan 8.310 nan 0.000 0.525 191 T N 0.147 114.789 114.554 0.147 0.000 2.901 191 T HA 0.573 4.922 4.350 -0.001 0.000 0.293 191 T C -0.867 173.875 174.700 0.070 0.000 1.084 191 T CA -0.506 61.658 62.100 0.107 0.000 1.008 191 T CB 1.724 70.667 68.868 0.126 0.000 1.170 191 T HN 0.660 nan 8.240 nan 0.000 0.509 192 S N 2.855 118.580 115.700 0.042 0.000 2.465 192 S HA 0.502 4.971 4.470 -0.001 0.000 0.279 192 S C -2.410 172.177 174.600 -0.022 0.000 1.201 192 S CA -1.302 56.910 58.200 0.020 0.000 1.053 192 S CB 0.224 63.437 63.200 0.022 0.000 0.953 192 S HN 0.459 nan 8.310 nan 0.000 0.488 193 P HA -0.003 nan 4.420 nan 0.000 0.258 193 P C 0.593 177.861 177.300 -0.053 0.000 1.172 193 P CA 0.009 63.034 63.100 -0.124 0.000 0.762 193 P CB 0.537 32.169 31.700 -0.114 0.000 0.764 194 V N 3.190 123.079 119.914 -0.042 0.000 2.379 194 V HA -0.151 3.969 4.120 -0.001 0.000 0.243 194 V C 0.944 177.032 176.094 -0.010 0.000 1.035 194 V CA 1.092 63.384 62.300 -0.014 0.000 1.035 194 V CB -1.350 30.473 31.823 -0.001 0.000 0.673 194 V HN 0.710 nan 8.190 nan 0.000 0.457 195 E N -0.421 119.772 120.200 -0.012 0.000 2.539 195 E HA -0.280 4.070 4.350 -0.001 0.000 0.253 195 E C 0.857 177.461 176.600 0.006 0.000 1.145 195 E CA 0.798 57.197 56.400 -0.000 0.000 0.738 195 E CB -1.649 28.051 29.700 -0.001 0.000 1.308 195 E HN 0.869 nan 8.360 nan 0.000 0.409 196 I N -3.075 117.499 120.570 0.007 0.000 3.578 196 I HA 0.108 4.278 4.170 -0.001 0.000 0.295 196 I C 0.559 176.683 176.117 0.012 0.000 1.280 196 I CA 0.146 61.450 61.300 0.008 0.000 1.347 196 I CB 0.331 38.334 38.000 0.005 0.000 1.051 196 I HN 0.100 nan 8.210 nan 0.000 0.460 197 S N 1.063 116.776 115.700 0.021 0.000 2.618 197 S HA 0.707 5.176 4.470 -0.001 0.000 0.277 197 S C -0.819 173.810 174.600 0.048 0.000 1.138 197 S CA -0.758 57.459 58.200 0.030 0.000 0.844 197 S CB 2.245 65.466 63.200 0.034 0.000 1.127 197 S HN 0.481 nan 8.310 nan 0.000 0.474 198 E N 0.036 120.274 120.200 0.063 0.000 2.372 198 E HA 0.282 4.632 4.350 -0.001 0.000 0.279 198 E C -1.943 174.749 176.600 0.153 0.000 0.946 198 E CA -0.855 55.608 56.400 0.106 0.000 0.769 198 E CB 1.013 30.762 29.700 0.083 0.000 1.230 198 E HN 0.698 nan 8.360 nan 0.000 0.442 199 W N 4.009 125.316 121.300 0.011 0.000 2.272 199 W HA 0.308 4.967 4.660 -0.001 0.000 0.318 199 W C -0.114 176.411 176.519 0.011 0.000 1.255 199 W CA -0.172 57.182 57.345 0.014 0.000 1.200 199 W CB 0.827 30.300 29.460 0.021 0.000 1.170 199 W HN 0.640 nan 8.180 nan 0.000 0.549 200 L N 2.895 123.881 121.223 -0.395 0.000 2.600 200 L HA 0.303 4.642 4.340 -0.001 0.000 0.213 200 L C -0.212 176.188 176.870 -0.783 0.000 1.045 200 L CA 0.232 54.864 54.840 -0.346 0.000 0.863 200 L CB 0.142 42.047 42.059 -0.257 0.000 1.189 200 L HN 0.346 nan 8.230 nan 0.000 0.484 201 D N -1.743 117.718 120.400 -1.565 0.000 2.694 201 D HA 0.309 4.948 4.640 -0.001 0.000 0.260 201 D C -1.460 174.324 176.300 -0.860 0.000 1.250 201 D CA -0.352 52.966 54.000 -1.137 0.000 0.763 201 D CB 1.639 42.171 40.800 -0.447 0.000 1.311 201 D HN -0.138 nan 8.370 nan 0.000 0.420 202 Q N 0.451 120.105 119.800 -0.243 0.000 2.873 202 Q HA 0.447 4.787 4.340 -0.001 0.000 0.297 202 Q C -0.202 175.797 176.000 -0.002 0.000 1.064 202 Q CA -0.937 54.865 55.803 -0.003 0.000 0.816 202 Q CB 1.534 30.421 28.738 0.249 0.000 1.481 202 Q HN 0.307 nan 8.270 nan 0.000 0.488 203 K N 0.000 120.416 120.400 0.026 0.000 2.780 203 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 203 K CA 0.000 56.294 56.287 0.012 0.000 0.838 203 K CB 0.000 32.516 32.500 0.026 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543