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 2f58_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQQSGPD LVKPSQSLSL TcTVTGYSIT SGYSHWIRQF PGNKLEWMGY DATA SEQUENCE IHYSAGTNYN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcAREEAMPM DATA SEQUENCE DCWGQGTTVT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXPRP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXVPRDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 V N 1.354 121.263 119.914 -0.008 0.000 2.719 2 V HA 0.581 4.702 4.120 0.001 0.000 0.289 2 V C -2.184 173.891 176.094 -0.032 0.000 1.167 2 V CA -0.096 62.188 62.300 -0.027 0.000 0.929 2 V CB 1.206 32.963 31.823 -0.110 0.000 1.050 2 V HN 0.568 nan 8.190 nan 0.000 0.448 3 Q N 5.985 125.781 119.800 -0.007 0.000 2.345 3 Q HA 0.742 5.082 4.340 0.001 0.000 0.275 3 Q C -2.312 173.696 176.000 0.013 0.000 1.063 3 Q CA -1.031 54.774 55.803 0.003 0.000 0.819 3 Q CB 2.707 31.453 28.738 0.013 0.000 1.356 3 Q HN 0.564 nan 8.270 nan 0.000 0.418 4 L N 1.909 123.141 121.223 0.016 0.000 2.325 4 L HA 0.537 4.878 4.340 0.001 0.000 0.278 4 L C -0.539 176.337 176.870 0.010 0.000 1.023 4 L CA -0.322 54.524 54.840 0.009 0.000 0.811 4 L CB 1.503 43.564 42.059 0.003 0.000 1.249 4 L HN 0.755 nan 8.230 nan 0.000 0.431 5 Q N 1.654 121.447 119.800 -0.013 0.000 2.294 5 Q HA 0.458 4.799 4.340 0.001 0.000 0.264 5 Q C -1.383 174.608 176.000 -0.014 0.000 0.992 5 Q CA -0.562 55.242 55.803 0.002 0.000 0.747 5 Q CB 1.461 30.206 28.738 0.013 0.000 1.262 5 Q HN 0.512 nan 8.270 nan 0.000 0.452 6 Q N 1.226 121.035 119.800 0.014 0.000 2.313 6 Q HA 0.554 4.894 4.340 0.001 0.000 0.266 6 Q C -0.839 175.194 176.000 0.056 0.000 0.989 6 Q CA 0.180 56.021 55.803 0.064 0.000 0.890 6 Q CB 1.551 30.371 28.738 0.137 0.000 1.200 6 Q HN 0.504 nan 8.270 nan 0.000 0.396 7 S N 0.887 116.625 115.700 0.063 0.000 2.541 7 S HA 0.921 5.392 4.470 0.001 0.000 0.280 7 S C -0.784 173.832 174.600 0.027 0.000 1.112 7 S CA 0.122 58.344 58.200 0.037 0.000 0.925 7 S CB 1.218 64.441 63.200 0.038 0.000 1.067 7 S HN 0.854 nan 8.310 nan 0.000 0.479 8 G N 3.146 111.944 108.800 -0.003 0.000 2.336 8 G HA2 0.349 4.310 3.960 0.001 0.000 0.300 8 G HA3 0.349 4.310 3.960 0.001 0.000 0.300 8 G C -3.325 171.547 174.900 -0.047 0.000 1.375 8 G CA -0.730 44.350 45.100 -0.035 0.000 0.885 8 G HN 0.663 nan 8.290 nan 0.000 0.599 9 P HA 0.256 nan 4.420 nan 0.000 0.269 9 P C -0.511 176.758 177.300 -0.051 0.000 1.217 9 P CA 0.076 63.144 63.100 -0.053 0.000 0.783 9 P CB 1.182 32.848 31.700 -0.057 0.000 0.898 10 D N -0.089 120.287 120.400 -0.039 0.000 2.388 10 D HA 0.115 4.755 4.640 0.001 0.000 0.208 10 D C 0.202 176.495 176.300 -0.013 0.000 1.035 10 D CA 0.554 54.533 54.000 -0.036 0.000 0.875 10 D CB 0.491 41.259 40.800 -0.054 0.000 0.984 10 D HN 0.110 nan 8.370 nan 0.000 0.508 11 L N 1.365 122.590 121.223 0.004 0.000 2.439 11 L HA 0.336 4.676 4.340 0.001 0.000 0.270 11 L C -1.499 175.392 176.870 0.035 0.000 0.972 11 L CA -0.706 54.162 54.840 0.047 0.000 0.836 11 L CB 2.257 44.373 42.059 0.094 0.000 1.255 11 L HN -0.349 nan 8.230 nan 0.000 0.404 12 V N 4.903 124.840 119.914 0.039 0.000 2.483 12 V HA 0.467 4.587 4.120 0.001 0.000 0.297 12 V C -0.148 175.968 176.094 0.037 0.000 1.027 12 V CA -1.024 61.286 62.300 0.017 0.000 0.855 12 V CB 1.786 33.599 31.823 -0.016 0.000 0.995 12 V HN 0.630 nan 8.190 nan 0.000 0.424 13 K N 4.716 125.133 120.400 0.028 0.000 2.382 13 K HA 0.280 4.601 4.320 0.001 0.000 0.275 13 K C -2.547 174.064 176.600 0.018 0.000 1.009 13 K CA -1.361 54.943 56.287 0.028 0.000 0.970 13 K CB 0.356 32.866 32.500 0.016 0.000 0.934 13 K HN 0.352 nan 8.250 nan 0.000 0.479 14 P HA -0.103 nan 4.420 nan 0.000 0.269 14 P C 0.174 177.476 177.300 0.003 0.000 1.209 14 P CA 0.483 63.593 63.100 0.016 0.000 0.776 14 P CB 0.695 32.406 31.700 0.019 0.000 0.876 15 S N -0.874 114.825 115.700 -0.002 0.000 2.765 15 S HA -0.207 4.263 4.470 0.001 0.000 0.266 15 S C 0.238 174.827 174.600 -0.018 0.000 1.302 15 S CA 0.844 59.038 58.200 -0.010 0.000 1.274 15 S CB -2.272 60.924 63.200 -0.008 0.000 1.559 15 S HN 0.572 nan 8.310 nan 0.000 0.658 16 Q N 0.451 120.238 119.800 -0.020 0.000 2.448 16 Q HA 0.765 5.105 4.340 0.001 0.000 0.192 16 Q C -0.463 175.509 176.000 -0.046 0.000 1.001 16 Q CA -0.578 55.206 55.803 -0.031 0.000 1.018 16 Q CB 1.246 29.967 28.738 -0.028 0.000 1.290 16 Q HN 0.373 nan 8.270 nan 0.000 0.517 17 S N 0.504 116.167 115.700 -0.061 0.000 2.503 17 S HA 0.439 4.909 4.470 0.001 0.000 0.301 17 S C -1.072 173.461 174.600 -0.111 0.000 1.087 17 S CA -0.635 57.514 58.200 -0.086 0.000 1.042 17 S CB 0.744 63.892 63.200 -0.086 0.000 1.043 17 S HN 0.344 nan 8.310 nan 0.000 0.489 18 L N 3.023 124.155 121.223 -0.152 0.000 2.264 18 L HA 0.524 4.864 4.340 0.001 0.000 0.289 18 L C -0.319 176.404 176.870 -0.244 0.000 1.044 18 L CA -0.139 54.573 54.840 -0.215 0.000 0.807 18 L CB 1.346 43.228 42.059 -0.295 0.000 1.192 18 L HN 0.618 nan 8.230 nan 0.000 0.425 19 S N 6.098 121.669 115.700 -0.215 0.000 2.653 19 S HA 0.520 4.990 4.470 0.001 0.000 0.272 19 S C -0.618 173.875 174.600 -0.178 0.000 1.221 19 S CA -0.636 57.450 58.200 -0.189 0.000 1.149 19 S CB 0.337 63.459 63.200 -0.130 0.000 1.029 19 S HN 0.515 nan 8.310 nan 0.000 0.481 20 L N 3.165 124.229 121.223 -0.266 0.000 2.352 20 L HA 0.644 4.985 4.340 0.001 0.000 0.269 20 L C 0.169 177.062 176.870 0.039 0.000 1.034 20 L CA -0.660 54.060 54.840 -0.199 0.000 0.806 20 L CB 2.062 43.839 42.059 -0.470 0.000 1.244 20 L HN 0.440 nan 8.230 nan 0.000 0.447 21 T N 0.405 115.062 114.554 0.171 0.000 2.861 21 T HA 0.259 4.610 4.350 0.001 0.000 0.287 21 T C -1.179 173.570 174.700 0.080 0.000 1.003 21 T CA -0.344 61.884 62.100 0.214 0.000 0.977 21 T CB 1.593 70.601 68.868 0.234 0.000 0.996 21 T HN 0.623 nan 8.240 nan 0.000 0.448 22 c N 4.406 122.867 118.600 -0.231 0.000 2.321 22 c HA 0.599 5.169 4.570 0.001 0.000 0.323 22 c C 0.330 174.242 174.090 -0.297 0.000 1.191 22 c CA -0.405 55.662 56.329 -0.437 0.000 1.455 22 c CB -1.160 40.648 42.510 -1.170 0.000 2.083 22 c HN 0.937 nan 8.230 nan 0.000 0.442 23 T N 5.507 119.992 114.554 -0.116 0.000 2.729 23 T HA 0.307 4.658 4.350 0.001 0.000 0.296 23 T C 0.024 174.725 174.700 0.001 0.000 0.928 23 T CA -0.198 61.881 62.100 -0.035 0.000 1.045 23 T CB 0.756 69.625 68.868 0.002 0.000 0.902 23 T HN 0.535 nan 8.240 nan 0.000 0.500 24 V N 5.344 125.282 119.914 0.041 0.000 2.320 24 V HA 0.240 4.361 4.120 0.001 0.000 0.265 24 V C 0.549 176.686 176.094 0.072 0.000 1.048 24 V CA -0.662 61.681 62.300 0.072 0.000 0.865 24 V CB 0.495 32.393 31.823 0.125 0.000 1.043 24 V HN 0.982 nan 8.190 nan 0.000 0.474 25 T N 2.696 117.285 114.554 0.057 0.000 2.743 25 T HA 0.548 4.899 4.350 0.001 0.000 0.293 25 T C 0.988 175.729 174.700 0.069 0.000 0.945 25 T CA 0.307 62.441 62.100 0.055 0.000 1.030 25 T CB 1.189 70.079 68.868 0.038 0.000 0.912 25 T HN 1.226 nan 8.240 nan 0.000 0.483 26 G N 1.552 110.403 108.800 0.084 0.000 2.165 26 G HA2 -0.191 3.770 3.960 0.001 0.000 0.226 26 G HA3 -0.191 3.770 3.960 0.001 0.000 0.226 26 G C -0.355 174.670 174.900 0.208 0.000 1.035 26 G CA -0.208 44.954 45.100 0.104 0.000 0.744 26 G HN 0.923 nan 8.290 nan 0.000 0.501 27 Y N -0.326 119.976 120.300 0.003 0.000 2.458 27 Y HA 0.420 4.970 4.550 0.001 0.000 0.330 27 Y C -0.098 175.800 175.900 -0.004 0.000 1.292 27 Y CA -0.359 57.739 58.100 -0.003 0.000 1.262 27 Y CB 0.695 39.153 38.460 -0.004 0.000 1.324 27 Y HN 0.510 nan 8.280 nan 0.000 0.468 28 S N 5.486 121.108 115.700 -0.129 0.000 2.562 28 S HA 0.332 4.803 4.470 0.001 0.000 0.275 28 S C 1.607 176.160 174.600 -0.078 0.000 1.281 28 S CA -0.327 57.823 58.200 -0.083 0.000 1.045 28 S CB 0.890 64.017 63.200 -0.122 0.000 0.962 28 S HN 0.710 nan 8.310 nan 0.000 0.503 29 I N -0.305 120.265 120.570 0.000 0.000 2.423 29 I HA -0.184 3.987 4.170 0.001 0.000 0.254 29 I C 1.756 177.844 176.117 -0.048 0.000 1.151 29 I CA 1.311 62.611 61.300 0.001 0.000 1.421 29 I CB -1.525 36.469 38.000 -0.010 0.000 1.079 29 I HN 0.544 nan 8.210 nan 0.000 0.431 30 T N 0.635 115.145 114.554 -0.074 0.000 2.746 30 T HA -0.106 4.244 4.350 0.001 0.000 0.267 30 T C 1.969 176.572 174.700 -0.163 0.000 1.039 30 T CA 1.763 63.810 62.100 -0.088 0.000 1.142 30 T CB -0.407 68.412 68.868 -0.082 0.000 0.866 30 T HN 0.431 nan 8.240 nan 0.000 0.444 31 S N 0.956 116.485 115.700 -0.285 0.000 2.507 31 S HA 0.158 4.629 4.470 0.001 0.000 0.235 31 S C 1.316 175.763 174.600 -0.255 0.000 0.988 31 S CA 0.225 58.169 58.200 -0.427 0.000 0.944 31 S CB -0.383 62.284 63.200 -0.889 0.000 0.762 31 S HN 0.676 nan 8.310 nan 0.000 0.526 32 G N -0.284 108.481 108.800 -0.058 0.000 2.444 32 G HA2 0.375 4.335 3.960 0.001 0.000 0.268 32 G HA3 0.375 4.335 3.960 0.001 0.000 0.268 32 G C 0.121 175.089 174.900 0.113 0.000 1.203 32 G CA -0.553 44.646 45.100 0.165 0.000 0.835 32 G HN 0.259 nan 8.290 nan 0.000 0.543 33 Y N 1.632 121.975 120.300 0.072 0.000 2.206 33 Y HA 0.163 4.714 4.550 0.001 0.000 0.292 33 Y C 1.513 177.470 175.900 0.095 0.000 1.123 33 Y CA 1.407 59.587 58.100 0.133 0.000 1.142 33 Y CB 0.196 38.718 38.460 0.103 0.000 1.006 33 Y HN 0.741 nan 8.280 nan 0.000 0.518 34 S N -1.832 113.810 115.700 -0.095 0.000 2.930 34 S HA 0.508 4.979 4.470 0.001 0.000 0.306 34 S C -1.306 173.274 174.600 -0.034 0.000 1.238 34 S CA -0.758 57.331 58.200 -0.185 0.000 1.000 34 S CB 2.300 65.311 63.200 -0.314 0.000 1.342 34 S HN 0.448 nan 8.310 nan 0.000 0.575 35 H N -1.852 117.167 119.070 -0.085 0.000 2.876 35 H HA 0.357 4.913 4.556 0.001 0.000 0.284 35 H C -2.069 173.348 175.328 0.149 0.000 1.445 35 H CA -0.735 55.428 56.048 0.192 0.000 1.141 35 H CB 0.885 30.766 29.762 0.199 0.000 1.816 35 H HN 0.670 nan 8.280 nan 0.000 0.511 36 W N 1.357 122.882 121.300 0.375 0.000 2.957 36 W HA 0.635 5.295 4.660 0.001 0.000 0.336 36 W C -1.107 175.492 176.519 0.133 0.000 1.087 36 W CA -0.324 57.154 57.345 0.221 0.000 1.235 36 W CB 1.626 31.186 29.460 0.166 0.000 1.399 36 W HN 0.243 nan 8.180 nan 0.000 0.480 37 I N 3.437 124.279 120.570 0.453 0.000 2.802 37 I HA 0.554 4.725 4.170 0.001 0.000 0.298 37 I C -0.503 175.793 176.117 0.299 0.000 1.176 37 I CA -1.374 60.114 61.300 0.313 0.000 1.025 37 I CB 2.364 40.517 38.000 0.256 0.000 1.243 37 I HN 0.391 nan 8.210 nan 0.000 0.424 38 R N 3.607 124.131 120.500 0.040 0.000 2.807 38 R HA 0.710 5.050 4.340 0.001 0.000 0.276 38 R C -1.300 174.801 176.300 -0.331 0.000 0.979 38 R CA -0.918 54.983 56.100 -0.332 0.000 0.928 38 R CB 2.195 31.912 30.300 -0.972 0.000 1.191 38 R HN 0.637 nan 8.270 nan 0.000 0.471 39 Q N 2.794 122.384 119.800 -0.349 0.000 2.303 39 Q HA 0.312 4.653 4.340 0.001 0.000 0.267 39 Q C -1.521 174.329 176.000 -0.250 0.000 1.011 39 Q CA -0.722 54.968 55.803 -0.188 0.000 0.740 39 Q CB 1.072 29.897 28.738 0.145 0.000 1.250 39 Q HN 0.563 nan 8.270 nan 0.000 0.458 40 F N 3.250 123.203 119.950 0.005 0.000 2.399 40 F HA 0.407 4.935 4.527 0.001 0.000 0.313 40 F C -1.690 174.125 175.800 0.026 0.000 1.202 40 F CA -2.084 55.916 58.000 0.000 0.000 1.192 40 F CB -0.114 38.893 39.000 0.011 0.000 1.256 40 F HN 0.473 nan 8.300 nan 0.000 0.558 41 P HA 0.174 nan 4.420 nan 0.000 0.265 41 P C 0.453 177.842 177.300 0.148 0.000 1.193 41 P CA 1.201 64.394 63.100 0.156 0.000 0.765 41 P CB 0.457 32.240 31.700 0.137 0.000 0.823 42 G N 2.952 111.821 108.800 0.115 0.000 2.179 42 G HA2 -0.247 3.714 3.960 0.001 0.000 0.220 42 G HA3 -0.247 3.714 3.960 0.001 0.000 0.220 42 G C 0.612 175.575 174.900 0.105 0.000 0.990 42 G CA 0.078 45.237 45.100 0.098 0.000 0.646 42 G HN 0.502 nan 8.290 nan 0.000 0.517 43 N N -1.331 117.441 118.700 0.120 0.000 2.863 43 N HA -0.149 4.591 4.740 0.001 0.000 0.245 43 N C 0.543 176.136 175.510 0.138 0.000 1.001 43 N CA 1.677 54.796 53.050 0.115 0.000 0.901 43 N CB -0.647 37.889 38.487 0.080 0.000 1.124 43 N HN 0.645 nan 8.380 nan 0.000 0.582 44 K N 1.132 121.644 120.400 0.187 0.000 2.451 44 K HA 0.185 4.506 4.320 0.001 0.000 0.280 44 K C 0.235 176.985 176.600 0.250 0.000 1.020 44 K CA 0.135 56.554 56.287 0.220 0.000 1.008 44 K CB 0.178 32.831 32.500 0.256 0.000 0.917 44 K HN 0.272 nan 8.250 nan 0.000 0.478 45 L N 3.104 124.448 121.223 0.202 0.000 2.309 45 L HA 0.346 4.687 4.340 0.001 0.000 0.282 45 L C 0.400 177.402 176.870 0.220 0.000 1.036 45 L CA -0.276 54.675 54.840 0.186 0.000 0.806 45 L CB 1.275 43.446 42.059 0.187 0.000 1.220 45 L HN 0.565 nan 8.230 nan 0.000 0.429 46 E N 2.551 122.857 120.200 0.177 0.000 2.241 46 E HA 0.119 4.469 4.350 0.001 0.000 0.263 46 E C -1.661 175.088 176.600 0.248 0.000 0.882 46 E CA -0.798 55.739 56.400 0.229 0.000 0.769 46 E CB 1.368 31.209 29.700 0.235 0.000 1.185 46 E HN 0.478 nan 8.360 nan 0.000 0.415 47 W N 6.715 128.115 121.300 0.167 0.000 2.253 47 W HA 0.129 4.789 4.660 0.001 0.000 0.322 47 W C 0.139 176.786 176.519 0.213 0.000 1.342 47 W CA 0.109 57.572 57.345 0.196 0.000 1.218 47 W CB 0.671 30.252 29.460 0.202 0.000 1.205 47 W HN 0.707 nan 8.180 nan 0.000 0.551 48 M N 4.296 123.590 119.600 -0.511 0.000 2.691 48 M HA 0.323 4.804 4.480 0.001 0.000 0.261 48 M C 0.979 176.791 176.300 -0.813 0.000 1.227 48 M CA 1.213 56.221 55.300 -0.486 0.000 1.197 48 M CB 0.114 32.646 32.600 -0.114 0.000 1.294 48 M HN 0.599 nan 8.290 nan 0.000 0.508 49 G N -0.494 107.759 108.800 -0.913 0.000 2.320 49 G HA2 0.375 4.335 3.960 0.001 0.000 0.297 49 G HA3 0.375 4.335 3.960 0.001 0.000 0.297 49 G C -2.234 172.822 174.900 0.261 0.000 1.344 49 G CA -0.761 44.097 45.100 -0.402 0.000 0.851 49 G HN 0.322 nan 8.290 nan 0.000 0.567 50 Y N -1.863 118.544 120.300 0.178 0.000 2.725 50 Y HA 0.836 5.387 4.550 0.001 0.000 0.333 50 Y C -1.445 174.450 175.900 -0.007 0.000 1.242 50 Y CA -1.645 56.471 58.100 0.026 0.000 1.059 50 Y CB 1.625 39.820 38.460 -0.443 0.000 1.306 50 Y HN 0.895 nan 8.280 nan 0.000 0.454 51 I N 2.830 123.449 120.570 0.080 0.000 2.468 51 I HA 0.305 4.476 4.170 0.001 0.000 0.285 51 I C -0.590 175.528 176.117 0.001 0.000 1.039 51 I CA -0.576 60.706 61.300 -0.030 0.000 1.074 51 I CB 0.888 38.891 38.000 0.004 0.000 1.228 51 I HN 0.967 nan 8.210 nan 0.000 0.436 52 H N 6.103 125.084 119.070 -0.149 0.000 2.822 52 H HA -0.040 4.516 4.556 0.001 0.000 0.373 52 H C 0.105 175.267 175.328 -0.276 0.000 1.223 52 H CA 0.853 56.733 56.048 -0.280 0.000 1.436 52 H CB 0.975 30.523 29.762 -0.356 0.000 1.439 52 H HN 0.764 nan 8.280 nan 0.000 0.618 53 Y N 0.849 120.691 120.300 -0.764 0.000 2.497 53 Y HA -0.099 4.451 4.550 0.001 0.000 0.292 53 Y C 2.060 177.832 175.900 -0.213 0.000 1.137 53 Y CA 0.622 58.459 58.100 -0.439 0.000 1.285 53 Y CB -0.529 37.675 38.460 -0.426 0.000 0.991 53 Y HN 0.329 nan 8.280 nan 0.000 0.556 54 S N 0.076 115.540 115.700 -0.393 0.000 2.671 54 S HA 0.503 4.973 4.470 0.001 0.000 0.220 54 S C 1.462 176.065 174.600 0.005 0.000 0.951 54 S CA 0.076 58.257 58.200 -0.032 0.000 0.932 54 S CB -0.750 62.479 63.200 0.050 0.000 0.777 54 S HN 1.170 nan 8.310 nan 0.000 0.508 55 A N -0.717 122.094 122.820 -0.014 0.000 3.396 55 A HA -0.085 4.236 4.320 0.001 0.000 0.267 55 A C 1.086 178.651 177.584 -0.032 0.000 1.139 55 A CA 0.935 52.967 52.037 -0.007 0.000 1.115 55 A CB -2.549 16.459 19.000 0.012 0.000 1.133 55 A HN 1.440 nan 8.150 nan 0.000 0.920 56 G N -1.010 107.754 108.800 -0.060 0.000 2.599 56 G HA2 0.645 4.606 3.960 0.001 0.000 0.264 56 G HA3 0.645 4.606 3.960 0.001 0.000 0.264 56 G C 0.137 174.916 174.900 -0.201 0.000 1.200 56 G CA 0.845 45.865 45.100 -0.134 0.000 0.896 56 G HN 1.755 nan 8.290 nan 0.000 0.536 57 T N -2.132 112.228 114.554 -0.323 0.000 2.887 57 T HA 0.647 4.997 4.350 0.001 0.000 0.292 57 T C -0.866 173.393 174.700 -0.735 0.000 1.087 57 T CA -1.056 60.719 62.100 -0.541 0.000 1.009 57 T CB 2.330 70.833 68.868 -0.609 0.000 1.203 57 T HN 0.668 nan 8.240 nan 0.000 0.518 58 N N -0.044 118.084 118.700 -0.953 0.000 2.493 58 N HA 0.463 5.203 4.740 0.001 0.000 0.279 58 N C -2.331 172.929 175.510 -0.416 0.000 1.082 58 N CA -0.571 52.076 53.050 -0.671 0.000 0.963 58 N CB 1.159 39.340 38.487 -0.508 0.000 1.627 58 N HN 0.669 nan 8.380 nan 0.000 0.499 59 Y N 0.565 120.807 120.300 -0.097 0.000 2.485 59 Y HA 0.454 5.004 4.550 0.001 0.000 0.345 59 Y C 0.674 176.503 175.900 -0.119 0.000 0.998 59 Y CA -1.222 56.764 58.100 -0.190 0.000 1.059 59 Y CB 1.119 39.494 38.460 -0.143 0.000 1.234 59 Y HN 0.478 nan 8.280 nan 0.000 0.461 60 N N 3.599 122.210 118.700 -0.148 0.000 2.452 60 N HA 0.028 4.769 4.740 0.001 0.000 0.266 60 N C -1.981 173.584 175.510 0.092 0.000 1.209 60 N CA -0.959 52.114 53.050 0.038 0.000 0.929 60 N CB 1.216 39.668 38.487 -0.058 0.000 1.063 60 N HN 0.341 nan 8.380 nan 0.000 0.472 61 P HA -0.237 nan 4.420 nan 0.000 0.217 61 P C 1.426 178.770 177.300 0.073 0.000 1.162 61 P CA 1.973 65.137 63.100 0.107 0.000 0.901 61 P CB -0.010 31.758 31.700 0.113 0.000 0.793 62 S N -1.787 113.961 115.700 0.079 0.000 2.461 62 S HA -0.161 4.309 4.470 0.001 0.000 0.246 62 S C 1.523 176.144 174.600 0.034 0.000 1.007 62 S CA 1.421 59.657 58.200 0.061 0.000 0.976 62 S CB -1.271 61.977 63.200 0.080 0.000 0.763 62 S HN 0.129 nan 8.310 nan 0.000 0.508 63 L N -0.845 120.384 121.223 0.011 0.000 2.803 63 L HA 0.371 4.712 4.340 0.001 0.000 0.246 63 L C 2.178 179.008 176.870 -0.066 0.000 1.100 63 L CA -0.117 54.701 54.840 -0.037 0.000 0.919 63 L CB -0.263 41.747 42.059 -0.081 0.000 1.285 63 L HN 0.067 nan 8.230 nan 0.000 0.522 64 K N 1.210 121.599 120.400 -0.018 0.000 2.067 64 K HA -0.365 3.955 4.320 0.001 0.000 0.226 64 K C 2.206 178.796 176.600 -0.017 0.000 1.046 64 K CA 2.919 59.220 56.287 0.024 0.000 0.967 64 K CB -0.302 32.252 32.500 0.090 0.000 0.749 64 K HN 0.437 nan 8.250 nan 0.000 0.456 65 S N 0.544 116.239 115.700 -0.008 0.000 2.389 65 S HA -0.266 4.205 4.470 0.001 0.000 0.231 65 S C 1.754 176.324 174.600 -0.050 0.000 1.052 65 S CA 2.013 60.203 58.200 -0.016 0.000 1.053 65 S CB -0.667 62.527 63.200 -0.010 0.000 0.886 65 S HN 0.570 nan 8.310 nan 0.000 0.456 66 R N 0.145 120.594 120.500 -0.085 0.000 2.437 66 R HA 0.521 4.862 4.340 0.001 0.000 0.257 66 R C 0.486 176.676 176.300 -0.183 0.000 0.927 66 R CA -0.244 55.791 56.100 -0.110 0.000 1.078 66 R CB -0.137 30.114 30.300 -0.081 0.000 1.161 66 R HN 0.501 nan 8.270 nan 0.000 0.529 67 I N 1.159 121.553 120.570 -0.293 0.000 2.577 67 I HA 0.348 4.519 4.170 0.001 0.000 0.305 67 I C -1.001 174.750 176.117 -0.609 0.000 0.986 67 I CA -0.642 60.387 61.300 -0.452 0.000 1.189 67 I CB 1.991 39.661 38.000 -0.549 0.000 1.355 67 I HN 0.165 nan 8.210 nan 0.000 0.476 68 S N 7.490 122.906 115.700 -0.473 0.000 2.649 68 S HA 0.543 5.014 4.470 0.001 0.000 0.274 68 S C -1.200 173.373 174.600 -0.045 0.000 1.176 68 S CA -0.694 57.363 58.200 -0.237 0.000 0.988 68 S CB 0.882 64.034 63.200 -0.080 0.000 1.071 68 S HN 0.506 nan 8.310 nan 0.000 0.478 69 I N 4.655 125.354 120.570 0.215 0.000 2.389 69 I HA 0.479 4.650 4.170 0.001 0.000 0.288 69 I C 0.452 176.768 176.117 0.331 0.000 0.999 69 I CA -0.452 61.042 61.300 0.323 0.000 1.129 69 I CB 2.139 40.422 38.000 0.472 0.000 1.288 69 I HN 0.824 nan 8.210 nan 0.000 0.444 70 T N 3.318 118.098 114.554 0.376 0.000 2.858 70 T HA 0.830 5.180 4.350 0.001 0.000 0.285 70 T C -0.456 174.512 174.700 0.447 0.000 1.052 70 T CA -0.949 61.372 62.100 0.369 0.000 1.009 70 T CB 2.392 71.462 68.868 0.337 0.000 1.241 70 T HN 0.779 nan 8.240 nan 0.000 0.542 71 R N -0.415 120.314 120.500 0.381 0.000 2.781 71 R HA 0.735 5.076 4.340 0.001 0.000 0.269 71 R C -2.168 174.348 176.300 0.361 0.000 1.025 71 R CA -0.868 55.382 56.100 0.250 0.000 0.914 71 R CB 1.435 31.818 30.300 0.138 0.000 1.236 71 R HN 0.609 nan 8.270 nan 0.000 0.465 72 D N 0.071 120.622 120.400 0.253 0.000 2.476 72 D HA 0.247 4.888 4.640 0.001 0.000 0.251 72 D C -0.021 176.366 176.300 0.145 0.000 1.291 72 D CA -0.490 53.673 54.000 0.271 0.000 0.939 72 D CB 2.231 43.288 40.800 0.428 0.000 1.221 72 D HN 0.545 nan 8.370 nan 0.000 0.567 73 T N 1.092 115.710 114.554 0.108 0.000 2.720 73 T HA -0.154 4.196 4.350 0.001 0.000 0.268 73 T C 1.873 176.610 174.700 0.062 0.000 1.037 73 T CA 2.035 64.175 62.100 0.068 0.000 1.144 73 T CB -0.041 68.857 68.868 0.051 0.000 0.864 73 T HN 0.552 nan 8.240 nan 0.000 0.444 74 S N 1.522 117.265 115.700 0.072 0.000 2.383 74 S HA -0.019 4.452 4.470 0.001 0.000 0.227 74 S C 1.799 176.439 174.600 0.067 0.000 1.026 74 S CA 0.720 58.957 58.200 0.061 0.000 0.981 74 S CB -0.241 62.995 63.200 0.059 0.000 0.818 74 S HN 0.481 nan 8.310 nan 0.000 0.472 75 K N 0.617 121.073 120.400 0.093 0.000 2.367 75 K HA 0.238 4.558 4.320 0.001 0.000 0.194 75 K C -0.021 176.628 176.600 0.081 0.000 1.027 75 K CA 0.200 56.544 56.287 0.095 0.000 1.075 75 K CB -0.124 32.455 32.500 0.132 0.000 0.845 75 K HN 0.329 nan 8.250 nan 0.000 0.529 76 N N 2.545 121.291 118.700 0.076 0.000 2.758 76 N HA -0.175 4.566 4.740 0.001 0.000 0.248 76 N C -1.397 174.144 175.510 0.051 0.000 1.076 76 N CA 0.856 53.942 53.050 0.060 0.000 0.696 76 N CB -0.770 37.750 38.487 0.055 0.000 0.979 76 N HN 0.461 nan 8.380 nan 0.000 0.550 77 Q N -0.570 119.234 119.800 0.006 0.000 2.359 77 Q HA 0.595 4.936 4.340 0.001 0.000 0.274 77 Q C -0.701 175.046 176.000 -0.422 0.000 1.074 77 Q CA -1.127 54.603 55.803 -0.120 0.000 0.810 77 Q CB 1.383 30.053 28.738 -0.113 0.000 1.342 77 Q HN 0.178 nan 8.270 nan 0.000 0.427 78 F N -0.253 119.314 119.950 -0.637 0.000 2.523 78 F HA 0.860 5.388 4.527 0.001 0.000 0.329 78 F C -1.434 173.913 175.800 -0.755 0.000 1.061 78 F CA -1.414 56.148 58.000 -0.730 0.000 0.967 78 F CB 0.948 39.815 39.000 -0.222 0.000 1.218 78 F HN 0.462 nan 8.300 nan 0.000 0.480 79 F N 1.635 121.769 119.950 0.307 0.000 2.598 79 F HA 0.779 5.306 4.527 0.001 0.000 0.327 79 F C -0.878 175.059 175.800 0.228 0.000 1.057 79 F CA -1.267 56.860 58.000 0.211 0.000 0.957 79 F CB 1.787 40.839 39.000 0.086 0.000 1.278 79 F HN 0.643 nan 8.300 nan 0.000 0.484 80 L N 1.422 122.649 121.223 0.007 0.000 2.408 80 L HA 0.609 4.949 4.340 0.001 0.000 0.268 80 L C -1.231 175.429 176.870 -0.350 0.000 0.986 80 L CA -0.174 54.390 54.840 -0.460 0.000 0.820 80 L CB 2.089 43.218 42.059 -1.551 0.000 1.303 80 L HN 0.771 nan 8.230 nan 0.000 0.411 81 Q N 3.413 123.047 119.800 -0.277 0.000 2.397 81 Q HA 0.887 5.227 4.340 0.001 0.000 0.275 81 Q C -1.907 173.938 176.000 -0.258 0.000 1.090 81 Q CA -0.766 54.899 55.803 -0.230 0.000 0.809 81 Q CB 2.611 31.264 28.738 -0.141 0.000 1.362 81 Q HN 0.777 nan 8.270 nan 0.000 0.431 82 V N -0.984 118.920 119.914 -0.017 0.000 2.915 82 V HA 0.588 4.708 4.120 0.001 0.000 0.273 82 V C -0.755 175.349 176.094 0.018 0.000 1.538 82 V CA -0.527 61.774 62.300 0.001 0.000 0.946 82 V CB 0.782 32.602 31.823 -0.005 0.000 1.183 82 V HN 0.892 nan 8.190 nan 0.000 0.446 83 T N -0.778 113.797 114.554 0.035 0.000 2.927 83 T HA 0.585 4.935 4.350 0.001 0.000 0.286 83 T C 1.360 176.096 174.700 0.060 0.000 1.040 83 T CA 0.043 62.166 62.100 0.037 0.000 1.010 83 T CB 1.407 70.292 68.868 0.029 0.000 1.177 83 T HN 1.539 nan 8.240 nan 0.000 0.546 84 T N -1.522 113.065 114.554 0.056 0.000 2.849 84 T HA -0.104 4.247 4.350 0.001 0.000 0.270 84 T C 1.299 176.052 174.700 0.089 0.000 1.066 84 T CA 1.225 63.370 62.100 0.075 0.000 1.130 84 T CB -0.710 68.194 68.868 0.060 0.000 0.864 84 T HN 0.737 nan 8.240 nan 0.000 0.481 85 E N 1.086 121.325 120.200 0.066 0.000 2.515 85 E HA -0.058 4.292 4.350 0.001 0.000 0.201 85 E C 0.596 177.307 176.600 0.184 0.000 1.071 85 E CA 0.365 56.800 56.400 0.058 0.000 0.880 85 E CB -0.030 29.665 29.700 -0.008 0.000 0.828 85 E HN 0.551 nan 8.360 nan 0.000 0.540 86 D N 0.233 120.751 120.400 0.197 0.000 2.368 86 D HA 0.019 4.659 4.640 0.001 0.000 0.218 86 D C -0.298 176.176 176.300 0.290 0.000 1.112 86 D CA 0.299 54.458 54.000 0.265 0.000 0.834 86 D CB 0.596 41.502 40.800 0.178 0.000 0.953 86 D HN -0.113 nan 8.370 nan 0.000 0.505 87 T N 1.180 115.891 114.554 0.261 0.000 2.727 87 T HA 0.648 4.998 4.350 0.001 0.000 0.298 87 T C 0.033 174.862 174.700 0.216 0.000 0.942 87 T CA -0.260 61.974 62.100 0.223 0.000 0.997 87 T CB 1.227 70.204 68.868 0.183 0.000 0.917 87 T HN 0.120 nan 8.240 nan 0.000 0.487 88 A N 3.220 126.081 122.820 0.067 0.000 2.467 88 A HA 0.741 5.061 4.320 0.001 0.000 0.301 88 A C -0.583 176.851 177.584 -0.251 0.000 1.126 88 A CA -0.975 50.957 52.037 -0.174 0.000 0.632 88 A CB 0.801 19.417 19.000 -0.640 0.000 1.331 88 A HN 0.513 nan 8.150 nan 0.000 0.482 89 T N 1.080 115.427 114.554 -0.345 0.000 2.799 89 T HA 0.605 4.956 4.350 0.001 0.000 0.286 89 T C -1.235 173.173 174.700 -0.487 0.000 0.973 89 T CA 0.397 62.311 62.100 -0.310 0.000 1.035 89 T CB 0.167 68.842 68.868 -0.320 0.000 0.932 89 T HN 0.334 nan 8.240 nan 0.000 0.469 90 Y N 1.692 121.844 120.300 -0.246 0.000 2.387 90 Y HA 0.576 5.127 4.550 0.001 0.000 0.336 90 Y C -0.502 175.369 175.900 -0.049 0.000 1.067 90 Y CA -0.884 57.179 58.100 -0.061 0.000 1.114 90 Y CB 1.250 39.713 38.460 0.005 0.000 1.208 90 Y HN 0.578 nan 8.280 nan 0.000 0.458 91 Y N 0.881 121.437 120.300 0.426 0.000 2.457 91 Y HA 0.508 5.059 4.550 0.001 0.000 0.343 91 Y C -0.354 175.619 175.900 0.122 0.000 0.994 91 Y CA -1.542 56.729 58.100 0.285 0.000 1.031 91 Y CB 1.399 40.050 38.460 0.319 0.000 1.246 91 Y HN 0.740 nan 8.280 nan 0.000 0.449 92 c N 0.724 119.258 118.600 -0.111 0.000 2.365 92 c HA 1.037 5.607 4.570 0.001 0.000 0.349 92 c C 0.201 174.122 174.090 -0.282 0.000 1.191 92 c CA -0.565 55.404 56.329 -0.600 0.000 2.114 92 c CB 0.400 42.194 42.510 -1.193 0.000 2.367 92 c HN 1.037 nan 8.230 nan 0.000 0.530 93 A N 1.967 124.606 122.820 -0.301 0.000 2.564 93 A HA 0.931 5.251 4.320 0.001 0.000 0.288 93 A C -0.881 176.538 177.584 -0.275 0.000 1.164 93 A CA -0.834 50.907 52.037 -0.493 0.000 0.712 93 A CB 1.414 19.685 19.000 -1.214 0.000 1.303 93 A HN 1.070 nan 8.150 nan 0.000 0.418 94 R N 0.308 120.640 120.500 -0.281 0.000 2.803 94 R HA 0.620 4.960 4.340 0.001 0.000 0.276 94 R C -1.190 175.015 176.300 -0.159 0.000 0.978 94 R CA -0.322 55.685 56.100 -0.154 0.000 0.939 94 R CB 1.666 31.886 30.300 -0.133 0.000 1.179 94 R HN 0.801 nan 8.270 nan 0.000 0.472 95 E N 1.900 122.083 120.200 -0.029 0.000 2.210 95 E HA 0.241 4.591 4.350 0.001 0.000 0.266 95 E C -1.287 175.386 176.600 0.122 0.000 0.883 95 E CA -0.570 55.838 56.400 0.013 0.000 0.761 95 E CB 1.682 31.464 29.700 0.136 0.000 1.156 95 E HN 0.415 nan 8.360 nan 0.000 0.412 96 E N 0.702 120.924 120.200 0.037 0.000 2.446 96 E HA 0.473 4.824 4.350 0.001 0.000 0.276 96 E C -1.378 175.195 176.600 -0.045 0.000 0.969 96 E CA -0.828 55.595 56.400 0.038 0.000 0.800 96 E CB 1.971 31.688 29.700 0.028 0.000 1.341 96 E HN 0.576 nan 8.360 nan 0.000 0.460 97 A N 2.392 125.187 122.820 -0.042 0.000 2.488 97 A HA 0.428 4.749 4.320 0.001 0.000 0.249 97 A C -0.149 177.406 177.584 -0.047 0.000 1.083 97 A CA 0.162 52.154 52.037 -0.074 0.000 0.768 97 A CB -0.122 18.845 19.000 -0.055 0.000 1.017 97 A HN 0.333 nan 8.150 nan 0.000 0.496 98 M N 3.557 123.123 119.600 -0.058 0.000 2.321 98 M HA 0.297 4.777 4.480 0.001 0.000 0.315 98 M C -2.337 173.939 176.300 -0.040 0.000 1.052 98 M CA -2.273 53.001 55.300 -0.043 0.000 0.936 98 M CB 1.459 34.032 32.600 -0.045 0.000 1.639 98 M HN 0.262 nan 8.290 nan 0.000 0.433 99 P HA 0.058 nan 4.420 nan 0.000 0.250 99 P C 0.093 177.376 177.300 -0.028 0.000 1.239 99 P CA 0.596 63.680 63.100 -0.028 0.000 0.756 99 P CB -0.151 31.536 31.700 -0.021 0.000 1.013 100 M N 1.035 120.577 119.600 -0.097 0.000 2.882 100 M HA -0.106 4.375 4.480 0.001 0.000 0.389 100 M C 0.937 177.308 176.300 0.118 0.000 1.812 100 M CA 0.770 56.004 55.300 -0.111 0.000 1.236 100 M CB -0.068 32.386 32.600 -0.244 0.000 2.103 100 M HN 0.058 nan 8.290 nan 0.000 0.475 101 D N 0.786 121.224 120.400 0.063 0.000 2.380 101 D HA 0.038 4.679 4.640 0.001 0.000 0.212 101 D C 0.142 176.544 176.300 0.169 0.000 1.021 101 D CA 0.250 54.313 54.000 0.106 0.000 0.884 101 D CB 0.302 41.109 40.800 0.013 0.000 1.001 101 D HN 0.441 nan 8.370 nan 0.000 0.506 102 C N 1.153 120.541 119.300 0.147 0.000 2.369 102 C HA 0.592 5.052 4.460 0.001 0.000 0.322 102 C C -1.372 173.767 174.990 0.248 0.000 1.258 102 C CA -0.682 58.430 59.018 0.157 0.000 1.487 102 C CB -0.368 27.361 27.740 -0.017 0.000 2.165 102 C HN 0.258 nan 8.230 nan 0.000 0.483 103 W N 2.745 123.998 121.300 -0.078 0.000 2.781 103 W HA 0.607 5.267 4.660 0.001 0.000 0.345 103 W C 0.506 177.025 176.519 -0.000 0.000 1.085 103 W CA -0.430 56.881 57.345 -0.056 0.000 1.198 103 W CB 0.691 30.074 29.460 -0.128 0.000 1.423 103 W HN 0.924 nan 8.180 nan 0.000 0.532 104 G N 0.651 109.618 108.800 0.278 0.000 2.621 104 G HA2 0.190 4.151 3.960 0.001 0.000 0.271 104 G HA3 0.190 4.151 3.960 0.001 0.000 0.271 104 G C 0.358 175.442 174.900 0.308 0.000 1.236 104 G CA -0.202 45.024 45.100 0.211 0.000 0.958 104 G HN 0.417 nan 8.290 nan 0.000 0.512 105 Q N -0.552 119.371 119.800 0.206 0.000 2.170 105 Q HA 0.235 4.575 4.340 0.001 0.000 0.203 105 Q C 1.389 177.526 176.000 0.229 0.000 0.976 105 Q CA 1.210 57.128 55.803 0.192 0.000 0.858 105 Q CB -0.489 28.307 28.738 0.096 0.000 0.907 105 Q HN 1.346 nan 8.270 nan 0.000 0.433 106 G N -1.050 107.841 108.800 0.152 0.000 2.712 106 G HA2 -0.067 3.893 3.960 0.001 0.000 0.686 106 G HA3 -0.067 3.893 3.960 0.001 0.000 0.686 106 G C -0.744 174.091 174.900 -0.108 0.000 1.181 106 G CA -0.291 44.684 45.100 -0.208 0.000 0.762 106 G HN 0.149 nan 8.290 nan 0.000 0.641 107 T N 0.788 115.288 114.554 -0.090 0.000 2.879 107 T HA 0.678 5.029 4.350 0.001 0.000 0.290 107 T C 0.327 175.026 174.700 -0.001 0.000 0.993 107 T CA 0.278 62.367 62.100 -0.019 0.000 0.975 107 T CB 1.170 70.053 68.868 0.025 0.000 0.981 107 T HN 0.914 nan 8.240 nan 0.000 0.439 108 T N 4.418 118.960 114.554 -0.019 0.000 2.737 108 T HA 0.436 4.786 4.350 0.001 0.000 0.296 108 T C -0.138 174.580 174.700 0.030 0.000 0.922 108 T CA -0.295 61.805 62.100 -0.000 0.000 1.079 108 T CB 0.379 69.226 68.868 -0.034 0.000 0.892 108 T HN 0.458 nan 8.240 nan 0.000 0.514 109 V N 4.705 124.683 119.914 0.107 0.000 2.384 109 V HA 0.411 4.531 4.120 0.001 0.000 0.287 109 V C 0.375 176.530 176.094 0.102 0.000 1.020 109 V CA -0.777 61.577 62.300 0.090 0.000 0.850 109 V CB 1.726 33.603 31.823 0.090 0.000 0.987 109 V HN 0.894 nan 8.190 nan 0.000 0.436 110 T N 4.408 118.998 114.554 0.059 0.000 2.770 110 T HA 0.484 4.834 4.350 0.001 0.000 0.283 110 T C -0.253 174.513 174.700 0.109 0.000 0.988 110 T CA -0.377 61.774 62.100 0.084 0.000 0.957 110 T CB 1.504 70.389 68.868 0.029 0.000 0.930 110 T HN 0.338 nan 8.240 nan 0.000 0.443 111 V N 3.497 123.490 119.914 0.132 0.000 2.318 111 V HA 0.698 4.819 4.120 0.001 0.000 0.271 111 V C 0.174 176.353 176.094 0.142 0.000 1.030 111 V CA -0.307 62.062 62.300 0.114 0.000 0.844 111 V CB 0.711 32.594 31.823 0.100 0.000 1.015 111 V HN 0.938 nan 8.190 nan 0.000 0.460 112 S N 2.813 118.603 115.700 0.151 0.000 2.565 112 S HA 0.433 4.903 4.470 0.001 0.000 0.269 112 S C 0.714 175.369 174.600 0.092 0.000 1.153 112 S CA 0.151 58.440 58.200 0.148 0.000 0.835 112 S CB 2.211 65.581 63.200 0.282 0.000 1.122 112 S HN 0.764 nan 8.310 nan 0.000 0.462 113 S N 1.511 117.230 115.700 0.031 0.000 2.517 113 S HA 0.472 4.942 4.470 0.001 0.000 0.214 113 S C 0.921 175.501 174.600 -0.034 0.000 0.991 113 S CA 0.234 58.435 58.200 0.002 0.000 0.906 113 S CB -0.198 62.993 63.200 -0.014 0.000 0.789 113 S HN 1.097 nan 8.310 nan 0.000 0.513 114 A N 2.427 125.189 122.820 -0.096 0.000 2.386 114 A HA 0.457 4.778 4.320 0.001 0.000 0.246 114 A C 0.386 177.915 177.584 -0.090 0.000 1.089 114 A CA -0.211 51.695 52.037 -0.219 0.000 0.790 114 A CB 0.280 18.906 19.000 -0.624 0.000 1.042 114 A HN 0.223 nan 8.150 nan 0.000 0.497 115 K N 0.711 121.062 120.400 -0.082 0.000 2.098 115 K HA 0.320 4.640 4.320 0.001 0.000 0.261 115 K C -0.209 176.487 176.600 0.160 0.000 0.987 115 K CA -0.232 56.080 56.287 0.041 0.000 0.916 115 K CB 1.062 33.575 32.500 0.021 0.000 1.039 115 K HN 0.679 nan 8.250 nan 0.000 0.455 116 T N 2.599 117.278 114.554 0.208 0.000 2.793 116 T HA 0.081 4.431 4.350 0.001 0.000 0.289 116 T C -0.145 174.704 174.700 0.249 0.000 0.956 116 T CA 0.512 62.777 62.100 0.274 0.000 1.177 116 T CB -0.036 68.935 68.868 0.171 0.000 0.897 116 T HN 0.333 nan 8.240 nan 0.000 0.533 117 T N 7.373 122.135 114.554 0.347 0.000 2.812 117 T HA 0.445 4.796 4.350 0.001 0.000 0.282 117 T C -2.450 172.443 174.700 0.321 0.000 0.990 117 T CA -1.391 60.870 62.100 0.269 0.000 0.960 117 T CB 1.822 70.813 68.868 0.205 0.000 0.948 117 T HN 0.320 nan 8.240 nan 0.000 0.438 118 P HA 0.276 nan 4.420 nan 0.000 0.272 118 P C -2.719 174.649 177.300 0.113 0.000 1.223 118 P CA -1.480 61.750 63.100 0.218 0.000 0.784 118 P CB 0.148 31.928 31.700 0.135 0.000 0.923 119 P HA 0.186 nan 4.420 nan 0.000 0.278 119 P C -0.605 176.660 177.300 -0.059 0.000 1.258 119 P CA -0.404 62.696 63.100 -0.000 0.000 0.811 119 P CB 0.807 32.420 31.700 -0.145 0.000 1.063 120 S N 0.142 115.784 115.700 -0.097 0.000 2.433 120 S HA 0.384 4.854 4.470 0.001 0.000 0.310 120 S C -0.215 174.095 174.600 -0.483 0.000 1.097 120 S CA -0.558 57.460 58.200 -0.303 0.000 1.103 120 S CB 0.579 63.611 63.200 -0.279 0.000 0.992 120 S HN 0.178 nan 8.310 nan 0.000 0.469 121 V N 4.976 124.572 119.914 -0.531 0.000 2.370 121 V HA 0.440 4.560 4.120 0.001 0.000 0.283 121 V C -1.350 174.470 176.094 -0.457 0.000 1.023 121 V CA -0.625 61.434 62.300 -0.401 0.000 0.857 121 V CB 0.530 32.223 31.823 -0.218 0.000 0.985 121 V HN 0.777 nan 8.190 nan 0.000 0.443 122 Y N 6.209 126.523 120.300 0.023 0.000 2.341 122 Y HA 0.526 5.076 4.550 0.001 0.000 0.338 122 Y C -2.190 173.737 175.900 0.046 0.000 0.965 122 Y CA -3.229 54.890 58.100 0.032 0.000 1.108 122 Y CB 1.939 40.421 38.460 0.037 0.000 1.180 122 Y HN 0.424 nan 8.280 nan 0.000 0.458 123 P HA 0.209 nan 4.420 nan 0.000 0.276 123 P C -0.847 176.550 177.300 0.162 0.000 1.230 123 P CA -0.083 63.114 63.100 0.161 0.000 0.776 123 P CB 1.451 33.229 31.700 0.129 0.000 0.888 124 L N 2.510 123.834 121.223 0.169 0.000 2.356 124 L HA 0.515 4.856 4.340 0.001 0.000 0.264 124 L C 0.552 177.491 176.870 0.114 0.000 1.029 124 L CA -0.746 54.174 54.840 0.133 0.000 0.897 124 L CB 1.133 43.276 42.059 0.140 0.000 1.256 124 L HN 0.357 nan 8.230 nan 0.000 0.444 125 A N 3.925 126.797 122.820 0.087 0.000 2.304 125 A HA 0.768 5.088 4.320 0.001 0.000 0.301 125 A C -2.363 175.249 177.584 0.047 0.000 1.132 125 A CA -1.446 50.632 52.037 0.068 0.000 0.819 125 A CB 0.230 19.266 19.000 0.061 0.000 1.094 125 A HN 0.388 nan 8.150 nan 0.000 0.492 126 P HA 0.090 nan 4.420 nan 0.000 0.262 126 P C 1.381 178.693 177.300 0.021 0.000 1.182 126 P CA 0.964 64.079 63.100 0.024 0.000 0.761 126 P CB 0.588 32.298 31.700 0.017 0.000 0.795 127 G N 3.123 111.933 108.800 0.017 0.000 3.324 127 G HA2 -0.400 3.561 3.960 0.001 0.000 0.227 127 G HA3 -0.400 3.561 3.960 0.001 0.000 0.227 127 G C 0.720 175.627 174.900 0.011 0.000 1.063 127 G CA 1.230 46.337 45.100 0.012 0.000 0.709 127 G HN 0.848 nan 8.290 nan 0.000 0.694 128 S N -3.182 112.526 115.700 0.012 0.000 3.866 128 S HA 0.110 4.580 4.470 0.001 0.000 0.427 128 S C 0.797 175.402 174.600 0.008 0.000 0.891 128 S CA 1.330 59.537 58.200 0.011 0.000 1.275 128 S CB -1.363 61.844 63.200 0.012 0.000 0.872 128 S HN 2.320 nan 8.310 nan 0.000 0.562 129 A N -0.056 122.768 122.820 0.007 0.000 3.421 129 A HA 0.586 4.906 4.320 0.001 0.000 0.192 129 A C 0.586 178.173 177.584 0.005 0.000 1.395 129 A CA 0.724 52.764 52.037 0.005 0.000 1.256 129 A CB -1.073 17.930 19.000 0.004 0.000 0.943 129 A HN 2.171 nan 8.150 nan 0.000 0.399 134 T N -0.551 114.004 114.554 0.003 0.000 13.302 134 T HA -0.258 4.093 4.350 0.001 0.000 0.419 134 T C 0.100 174.800 174.700 -0.000 0.000 1.442 134 T CA 1.635 63.736 62.100 0.002 0.000 2.360 134 T CB -1.893 66.976 68.868 0.002 0.000 2.805 134 T HN 0.698 nan 8.240 nan 0.000 0.605 135 N N 3.135 121.835 118.700 0.000 0.000 2.412 135 N HA 0.282 5.023 4.740 0.001 0.000 0.258 135 N C 0.922 176.431 175.510 -0.002 0.000 1.236 135 N CA 1.171 54.221 53.050 -0.001 0.000 0.882 135 N CB 1.182 39.670 38.487 0.000 0.000 1.066 135 N HN 0.681 nan 8.380 nan 0.000 0.465 136 S N 1.247 116.945 115.700 -0.003 0.000 4.158 136 S HA -0.246 4.224 4.470 0.001 0.000 0.553 136 S C -0.277 174.318 174.600 -0.008 0.000 1.866 136 S CA 0.836 59.033 58.200 -0.005 0.000 4.249 136 S CB -0.585 62.613 63.200 -0.003 0.000 0.211 136 S HN 0.680 nan 8.310 nan 0.000 0.455 137 M N 1.612 121.207 119.600 -0.009 0.000 2.263 137 M HA 0.520 5.000 4.480 0.001 0.000 0.295 137 M C -1.059 175.231 176.300 -0.016 0.000 1.028 137 M CA -0.258 55.032 55.300 -0.016 0.000 0.921 137 M CB 1.629 34.220 32.600 -0.016 0.000 1.601 137 M HN 0.390 nan 8.290 nan 0.000 0.440 138 V N 3.260 123.160 119.914 -0.023 0.000 2.546 138 V HA 0.394 4.514 4.120 0.001 0.000 0.284 138 V C 0.280 176.352 176.094 -0.037 0.000 1.050 138 V CA -0.041 62.245 62.300 -0.023 0.000 0.981 138 V CB 1.843 33.654 31.823 -0.021 0.000 0.990 138 V HN 0.836 nan 8.190 nan 0.000 0.474 139 T N 7.091 121.631 114.554 -0.023 0.000 2.758 139 T HA 0.639 4.989 4.350 0.001 0.000 0.285 139 T C -0.215 174.470 174.700 -0.025 0.000 0.981 139 T CA -0.185 61.898 62.100 -0.028 0.000 0.965 139 T CB 0.706 69.579 68.868 0.007 0.000 0.927 139 T HN 0.328 nan 8.240 nan 0.000 0.448 140 L N 1.795 122.976 121.223 -0.070 0.000 2.341 140 L HA 0.992 5.333 4.340 0.001 0.000 0.267 140 L C 0.697 177.568 176.870 0.001 0.000 1.022 140 L CA -0.958 53.860 54.840 -0.037 0.000 0.844 140 L CB 1.784 43.788 42.059 -0.092 0.000 1.436 140 L HN 0.834 nan 8.230 nan 0.000 0.483 141 G N -0.788 108.109 108.800 0.162 0.000 2.355 141 G HA2 0.442 4.403 3.960 0.001 0.000 0.296 141 G HA3 0.442 4.403 3.960 0.001 0.000 0.296 141 G C -1.957 173.209 174.900 0.443 0.000 1.507 141 G CA -0.319 45.003 45.100 0.370 0.000 0.823 141 G HN 0.927 nan 8.290 nan 0.000 0.569 142 c N 0.276 119.151 118.600 0.458 0.000 2.686 142 c HA 0.838 5.408 4.570 0.001 0.000 0.318 142 c C -0.571 173.628 174.090 0.182 0.000 1.160 142 c CA -1.064 55.413 56.329 0.246 0.000 1.396 142 c CB 0.576 43.160 42.510 0.122 0.000 1.924 142 c HN 1.079 nan 8.230 nan 0.000 0.471 143 L N 4.193 125.520 121.223 0.173 0.000 2.305 143 L HA 0.712 5.053 4.340 0.001 0.000 0.281 143 L C -0.249 176.693 176.870 0.121 0.000 1.085 143 L CA 0.165 55.108 54.840 0.172 0.000 0.813 143 L CB 1.525 43.715 42.059 0.218 0.000 1.157 143 L HN 0.737 nan 8.230 nan 0.000 0.436 144 V N 5.653 125.635 119.914 0.115 0.000 2.304 144 V HA 0.439 4.560 4.120 0.001 0.000 0.278 144 V C -0.270 175.937 176.094 0.190 0.000 1.018 144 V CA -0.712 61.631 62.300 0.072 0.000 0.814 144 V CB 0.812 32.646 31.823 0.018 0.000 1.021 144 V HN 0.822 nan 8.190 nan 0.000 0.440 145 K N 2.498 122.997 120.400 0.164 0.000 2.385 145 K HA 0.819 5.139 4.320 0.001 0.000 0.248 145 K C 0.355 177.063 176.600 0.180 0.000 0.955 145 K CA -0.230 56.179 56.287 0.203 0.000 0.816 145 K CB 2.237 34.858 32.500 0.202 0.000 1.250 145 K HN 0.977 nan 8.250 nan 0.000 0.434 146 G N 1.986 110.862 108.800 0.126 0.000 2.353 146 G HA2 -0.255 3.705 3.960 0.001 0.000 0.294 146 G HA3 -0.255 3.705 3.960 0.001 0.000 0.294 146 G C -0.818 174.154 174.900 0.119 0.000 1.077 146 G CA 0.809 45.954 45.100 0.075 0.000 1.098 146 G HN 0.810 nan 8.290 nan 0.000 0.511 147 Y N -1.971 118.381 120.300 0.087 0.000 2.633 147 Y HA 0.902 5.452 4.550 0.001 0.000 0.339 147 Y C -0.636 175.448 175.900 0.307 0.000 1.045 147 Y CA -3.144 54.982 58.100 0.044 0.000 1.098 147 Y CB 1.526 39.796 38.460 -0.317 0.000 1.296 147 Y HN 0.524 nan 8.280 nan 0.000 0.494 148 F N 2.228 122.335 119.950 0.261 0.000 2.669 148 F HA 0.627 5.154 4.527 0.001 0.000 0.315 148 F C -3.061 173.032 175.800 0.488 0.000 1.109 148 F CA -1.804 56.398 58.000 0.336 0.000 1.028 148 F CB 2.360 41.457 39.000 0.162 0.000 1.287 148 F HN 0.453 nan 8.300 nan 0.000 0.452 149 P HA 0.291 nan 4.420 nan 0.000 0.314 149 P C -1.207 176.050 177.300 -0.072 0.000 1.306 149 P CA -0.360 62.369 63.100 -0.619 0.000 0.782 149 P CB 1.312 32.650 31.700 -0.603 0.000 1.337 150 E N 0.428 120.432 120.200 -0.327 0.000 2.331 150 E HA 0.294 4.645 4.350 0.001 0.000 0.272 150 E C -1.796 174.748 176.600 -0.093 0.000 1.036 150 E CA -1.029 55.233 56.400 -0.230 0.000 0.864 150 E CB 0.367 29.829 29.700 -0.398 0.000 1.035 150 E HN 0.398 nan 8.360 nan 0.000 0.408 151 P HA 0.466 nan 4.420 nan 0.000 0.321 151 P C -1.164 176.140 177.300 0.007 0.000 1.277 151 P CA -0.702 62.380 63.100 -0.031 0.000 0.839 151 P CB 1.638 33.304 31.700 -0.056 0.000 1.352 152 V N -0.535 119.317 119.914 -0.104 0.000 2.891 152 V HA 0.475 4.596 4.120 0.001 0.000 0.304 152 V C -1.141 174.865 176.094 -0.146 0.000 1.171 152 V CA -0.370 61.818 62.300 -0.188 0.000 0.943 152 V CB 2.071 33.553 31.823 -0.569 0.000 1.037 152 V HN 0.828 nan 8.190 nan 0.000 0.427 153 T N 3.946 118.426 114.554 -0.123 0.000 2.771 153 T HA 0.835 5.186 4.350 0.001 0.000 0.281 153 T C -0.441 174.180 174.700 -0.131 0.000 0.982 153 T CA -0.590 61.449 62.100 -0.101 0.000 0.978 153 T CB 1.550 70.373 68.868 -0.076 0.000 0.930 153 T HN 0.542 nan 8.240 nan 0.000 0.447 163 S N -1.137 114.579 115.700 0.027 0.000 3.309 163 S HA -0.214 4.257 4.470 0.001 0.000 0.373 163 S C 1.346 175.955 174.600 0.015 0.000 1.083 163 S CA 1.859 60.062 58.200 0.005 0.000 1.059 163 S CB -1.644 61.557 63.200 0.002 0.000 0.901 163 S HN 1.499 nan 8.310 nan 0.000 0.505 164 G N -1.170 107.652 108.800 0.036 0.000 2.253 164 G HA2 -0.261 3.700 3.960 0.001 0.000 0.209 164 G HA3 -0.261 3.700 3.960 0.001 0.000 0.209 164 G C 0.939 175.871 174.900 0.053 0.000 0.997 164 G CA 0.457 45.581 45.100 0.040 0.000 0.640 164 G HN 1.007 nan 8.290 nan 0.000 0.496 165 S N 0.600 116.335 115.700 0.058 0.000 2.436 165 S HA 0.021 4.492 4.470 0.001 0.000 0.215 165 S C 1.292 175.925 174.600 0.054 0.000 1.047 165 S CA 0.839 59.068 58.200 0.048 0.000 1.086 165 S CB -0.510 62.718 63.200 0.047 0.000 1.072 165 S HN 0.511 nan 8.310 nan 0.000 0.411 166 L N 2.453 123.721 121.223 0.075 0.000 2.894 166 L HA -0.077 4.263 4.340 0.001 0.000 0.286 166 L C 1.421 178.321 176.870 0.051 0.000 1.077 166 L CA -0.133 54.737 54.840 0.050 0.000 1.070 166 L CB -0.086 42.010 42.059 0.062 0.000 1.470 166 L HN 0.308 nan 8.230 nan 0.000 0.452 167 S N 1.041 116.745 115.700 0.006 0.000 2.510 167 S HA 0.068 4.538 4.470 0.001 0.000 0.230 167 S C 0.997 175.566 174.600 -0.052 0.000 1.066 167 S CA -0.023 58.175 58.200 -0.003 0.000 0.941 167 S CB 0.434 63.631 63.200 -0.005 0.000 0.829 167 S HN 0.576 nan 8.310 nan 0.000 0.530 168 S N 0.911 116.570 115.700 -0.068 0.000 2.565 168 S HA 0.575 5.045 4.470 0.001 0.000 0.276 168 S C 0.354 174.863 174.600 -0.153 0.000 1.326 168 S CA 0.391 58.530 58.200 -0.102 0.000 1.045 168 S CB 0.486 63.639 63.200 -0.078 0.000 0.918 168 S HN 1.026 nan 8.310 nan 0.000 0.505 172 H N 0.769 119.803 119.070 -0.061 0.000 2.877 172 H HA 0.684 5.240 4.556 0.001 0.000 0.347 172 H C -0.928 174.239 175.328 -0.267 0.000 1.042 172 H CA -0.423 55.487 56.048 -0.230 0.000 1.276 172 H CB 2.203 31.802 29.762 -0.272 0.000 1.681 172 H HN 0.637 nan 8.280 nan 0.000 0.521 173 T N 4.333 118.754 114.554 -0.223 0.000 2.847 173 T HA 0.285 4.636 4.350 0.001 0.000 0.291 173 T C -0.772 173.759 174.700 -0.282 0.000 0.998 173 T CA -0.696 61.332 62.100 -0.120 0.000 0.967 173 T CB 0.245 69.138 68.868 0.041 0.000 0.954 173 T HN 0.210 nan 8.240 nan 0.000 0.441 174 F N 4.586 124.603 119.950 0.113 0.000 2.404 174 F HA 0.391 4.919 4.527 0.001 0.000 0.345 174 F C -1.593 174.257 175.800 0.083 0.000 1.110 174 F CA -2.693 55.356 58.000 0.083 0.000 1.130 174 F CB 0.235 39.278 39.000 0.071 0.000 1.129 174 F HN 0.290 nan 8.300 nan 0.000 0.500 175 P HA 0.023 nan 4.420 nan 0.000 0.265 175 P C -0.305 177.109 177.300 0.190 0.000 1.187 175 P CA -0.105 63.089 63.100 0.157 0.000 0.766 175 P CB 0.486 32.261 31.700 0.125 0.000 0.820 176 A N 2.957 125.882 122.820 0.176 0.000 2.387 176 A HA 0.399 4.720 4.320 0.001 0.000 0.251 176 A C -0.072 177.664 177.584 0.254 0.000 1.113 176 A CA 0.007 52.186 52.037 0.237 0.000 0.794 176 A CB 0.159 19.295 19.000 0.228 0.000 1.069 176 A HN 0.410 nan 8.150 nan 0.000 0.506 177 V N 0.129 120.209 119.914 0.277 0.000 2.851 177 V HA 0.345 4.466 4.120 0.001 0.000 0.307 177 V C -1.289 174.831 176.094 0.044 0.000 1.129 177 V CA -0.454 61.943 62.300 0.162 0.000 0.932 177 V CB 1.776 33.657 31.823 0.098 0.000 1.024 177 V HN 0.715 nan 8.190 nan 0.000 0.426 178 L N 3.871 125.056 121.223 -0.063 0.000 2.289 178 L HA 0.717 5.057 4.340 0.001 0.000 0.285 178 L C -0.147 176.640 176.870 -0.138 0.000 1.049 178 L CA 0.132 54.825 54.840 -0.245 0.000 0.804 178 L CB 1.190 43.071 42.059 -0.296 0.000 1.195 178 L HN 0.760 nan 8.230 nan 0.000 0.428 179 Q N 2.641 122.352 119.800 -0.148 0.000 2.444 179 Q HA 0.621 4.961 4.340 0.001 0.000 0.251 179 Q C -0.970 174.965 176.000 -0.109 0.000 0.939 179 Q CA -0.091 55.655 55.803 -0.095 0.000 0.740 179 Q CB 1.104 29.807 28.738 -0.058 0.000 1.308 179 Q HN 0.799 nan 8.270 nan 0.000 0.461 184 L N 0.625 121.687 121.223 -0.267 0.000 2.434 184 L HA 0.452 4.792 4.340 0.001 0.000 0.260 184 L C -1.193 175.462 176.870 -0.359 0.000 0.983 184 L CA -0.824 53.904 54.840 -0.187 0.000 0.820 184 L CB 2.374 44.373 42.059 -0.100 0.000 1.361 184 L HN -0.136 nan 8.230 nan 0.000 0.410 185 Y N 0.241 120.338 120.300 -0.338 0.000 2.376 185 Y HA 0.517 5.067 4.550 0.001 0.000 0.325 185 Y C 0.337 176.049 175.900 -0.313 0.000 1.199 185 Y CA -0.211 57.581 58.100 -0.514 0.000 1.206 185 Y CB 2.087 39.794 38.460 -1.256 0.000 1.229 185 Y HN 0.334 nan 8.280 nan 0.000 0.480 186 T N 4.268 118.873 114.554 0.085 0.000 2.921 186 T HA 0.635 4.985 4.350 0.001 0.000 0.297 186 T C -1.624 173.214 174.700 0.231 0.000 1.013 186 T CA -0.660 61.537 62.100 0.161 0.000 0.990 186 T CB 1.044 69.971 68.868 0.099 0.000 1.023 186 T HN 0.572 nan 8.240 nan 0.000 0.447 187 L N 2.423 123.804 121.223 0.264 0.000 2.506 187 L HA 0.857 5.198 4.340 0.001 0.000 0.257 187 L C -1.259 175.742 176.870 0.218 0.000 0.964 187 L CA -0.425 54.566 54.840 0.252 0.000 0.836 187 L CB 2.088 44.317 42.059 0.283 0.000 1.384 187 L HN 0.736 nan 8.230 nan 0.000 0.410 188 S N 1.710 117.560 115.700 0.249 0.000 2.547 188 S HA 0.756 5.226 4.470 0.001 0.000 0.281 188 S C -0.891 173.971 174.600 0.437 0.000 1.118 188 S CA -0.629 57.728 58.200 0.262 0.000 0.947 188 S CB 1.753 65.049 63.200 0.160 0.000 1.053 188 S HN 0.759 nan 8.310 nan 0.000 0.482 189 S N 1.468 117.408 115.700 0.401 0.000 2.503 189 S HA 0.829 5.300 4.470 0.001 0.000 0.301 189 S C -0.609 174.351 174.600 0.601 0.000 1.087 189 S CA -0.427 58.078 58.200 0.509 0.000 1.042 189 S CB 1.109 64.571 63.200 0.438 0.000 1.043 189 S HN 1.395 nan 8.310 nan 0.000 0.489 190 S N 2.559 118.574 115.700 0.525 0.000 2.538 190 S HA 0.741 5.212 4.470 0.001 0.000 0.288 190 S C -1.159 173.437 174.600 -0.008 0.000 1.108 190 S CA -0.730 57.651 58.200 0.302 0.000 0.971 190 S CB 1.417 64.849 63.200 0.385 0.000 1.041 190 S HN 0.889 nan 8.310 nan 0.000 0.483 191 V N 2.971 122.667 119.914 -0.364 0.000 2.483 191 V HA 0.632 4.752 4.120 0.001 0.000 0.297 191 V C -0.748 175.142 176.094 -0.340 0.000 1.027 191 V CA -0.200 61.764 62.300 -0.560 0.000 0.855 191 V CB 1.926 33.010 31.823 -1.230 0.000 0.995 191 V HN 1.099 nan 8.190 nan 0.000 0.424 192 T N 6.941 121.361 114.554 -0.223 0.000 2.762 192 T HA 0.528 4.878 4.350 0.001 0.000 0.303 192 T C -0.146 174.469 174.700 -0.142 0.000 0.977 192 T CA -0.195 61.822 62.100 -0.137 0.000 0.961 192 T CB 0.849 69.674 68.868 -0.072 0.000 0.944 192 T HN 0.943 nan 8.240 nan 0.000 0.481 193 V N 1.795 121.634 119.914 -0.126 0.000 2.994 193 V HA 0.802 4.922 4.120 0.001 0.000 0.318 193 V C -3.036 173.021 176.094 -0.062 0.000 1.085 193 V CA -3.381 58.859 62.300 -0.099 0.000 0.998 193 V CB 1.651 33.413 31.823 -0.102 0.000 1.063 193 V HN 0.385 nan 8.190 nan 0.000 0.447 194 P HA 0.323 nan 4.420 nan 0.000 0.275 194 P C 0.447 177.732 177.300 -0.025 0.000 1.228 194 P CA -0.051 63.030 63.100 -0.032 0.000 0.786 194 P CB 1.012 32.695 31.700 -0.027 0.000 0.927 195 S N -0.371 115.318 115.700 -0.018 0.000 2.641 195 S HA -0.022 4.449 4.470 0.001 0.000 0.239 195 S C 0.825 175.420 174.600 -0.009 0.000 0.972 195 S CA 0.678 58.870 58.200 -0.013 0.000 0.954 195 S CB -0.635 62.560 63.200 -0.009 0.000 0.767 195 S HN 0.439 nan 8.310 nan 0.000 0.539 199 R N 1.295 121.794 120.500 -0.001 0.000 2.583 199 R HA 0.163 4.504 4.340 0.001 0.000 0.274 199 R C -2.029 174.274 176.300 0.005 0.000 0.998 199 R CA -0.412 55.692 56.100 0.006 0.000 1.081 199 R CB -0.370 29.934 30.300 0.007 0.000 0.940 199 R HN 0.177 nan 8.270 nan 0.000 0.413 203 E N 2.179 122.389 120.200 0.016 0.000 2.554 203 E HA -0.146 4.205 4.350 0.001 0.000 0.186 203 E C -0.176 176.438 176.600 0.024 0.000 1.411 203 E CA 0.720 57.131 56.400 0.018 0.000 0.678 203 E CB -1.625 28.082 29.700 0.012 0.000 1.130 203 E HN 0.836 nan 8.360 nan 0.000 0.393 204 T N -1.530 113.044 114.554 0.032 0.000 2.788 204 T HA 0.537 4.887 4.350 0.001 0.000 0.287 204 T C 0.837 175.577 174.700 0.066 0.000 1.007 204 T CA -0.344 61.783 62.100 0.046 0.000 1.005 204 T CB 1.914 70.812 68.868 0.050 0.000 1.012 204 T HN 0.728 nan 8.240 nan 0.000 0.530 205 V N -0.970 119.001 119.914 0.096 0.000 2.919 205 V HA 0.918 5.039 4.120 0.001 0.000 0.316 205 V C -0.572 175.644 176.094 0.203 0.000 1.077 205 V CA -0.410 61.987 62.300 0.161 0.000 0.977 205 V CB 1.871 33.796 31.823 0.170 0.000 1.039 205 V HN 1.214 nan 8.190 nan 0.000 0.441 209 N N 1.893 120.345 118.700 -0.412 0.000 2.446 209 N HA 0.596 5.337 4.740 0.001 0.000 0.265 209 N C -0.991 174.365 175.510 -0.257 0.000 0.975 209 N CA -0.283 52.618 53.050 -0.248 0.000 0.928 209 N CB 2.356 40.742 38.487 -0.167 0.000 1.160 209 N HN 0.679 nan 8.380 nan 0.000 0.495 210 V N 1.058 120.847 119.914 -0.207 0.000 2.495 210 V HA 0.724 4.844 4.120 0.001 0.000 0.298 210 V C -0.287 175.722 176.094 -0.141 0.000 1.031 210 V CA -0.796 61.388 62.300 -0.192 0.000 0.871 210 V CB 1.537 33.238 31.823 -0.203 0.000 0.988 210 V HN 0.791 nan 8.190 nan 0.000 0.432 211 A N 3.146 125.890 122.820 -0.127 0.000 2.375 211 A HA 0.561 4.882 4.320 0.001 0.000 0.291 211 A C -0.674 176.875 177.584 -0.058 0.000 1.160 211 A CA -0.455 51.532 52.037 -0.084 0.000 0.747 211 A CB 0.522 19.475 19.000 -0.078 0.000 1.170 211 A HN 0.982 nan 8.150 nan 0.000 0.458 212 H N 6.406 125.378 119.070 -0.163 0.000 2.643 212 H HA 0.239 4.795 4.556 0.001 0.000 0.259 212 H C -1.757 173.512 175.328 -0.098 0.000 1.298 212 H CA -2.035 53.910 56.048 -0.173 0.000 1.301 212 H CB 1.298 30.941 29.762 -0.198 0.000 1.422 212 H HN 0.502 nan 8.280 nan 0.000 0.521 213 P HA -0.236 nan 4.420 nan 0.000 0.217 213 P C 1.326 178.457 177.300 -0.282 0.000 1.151 213 P CA 1.645 64.620 63.100 -0.208 0.000 0.849 213 P CB 0.249 31.864 31.700 -0.141 0.000 0.787 214 A N 0.601 123.133 122.820 -0.480 0.000 1.972 214 A HA -0.117 4.203 4.320 0.001 0.000 0.219 214 A C 2.167 179.588 177.584 -0.272 0.000 1.169 214 A CA 2.171 53.995 52.037 -0.356 0.000 0.635 214 A CB -1.187 17.608 19.000 -0.341 0.000 0.810 214 A HN 0.446 nan 8.150 nan 0.000 0.446 215 S N -2.109 113.378 115.700 -0.354 0.000 2.602 215 S HA 0.317 4.788 4.470 0.001 0.000 0.240 215 S C 0.443 175.007 174.600 -0.059 0.000 0.992 215 S CA 0.646 58.790 58.200 -0.094 0.000 0.971 215 S CB -0.340 62.908 63.200 0.080 0.000 0.855 215 S HN 0.625 nan 8.310 nan 0.000 0.481 216 S N 1.055 116.695 115.700 -0.100 0.000 3.549 216 S HA -0.139 4.332 4.470 0.001 0.000 0.366 216 S C 0.124 174.704 174.600 -0.034 0.000 1.012 216 S CA 1.051 59.214 58.200 -0.062 0.000 1.141 216 S CB -2.078 61.097 63.200 -0.042 0.000 0.910 216 S HN 0.774 nan 8.310 nan 0.000 0.471 217 T N 2.230 116.770 114.554 -0.022 0.000 2.767 217 T HA 0.446 4.796 4.350 0.001 0.000 0.284 217 T C 0.011 174.697 174.700 -0.023 0.000 0.973 217 T CA -0.321 61.779 62.100 -0.001 0.000 0.996 217 T CB 1.055 69.952 68.868 0.049 0.000 0.927 217 T HN 0.162 nan 8.240 nan 0.000 0.456 218 K N 3.008 123.387 120.400 -0.035 0.000 2.579 218 K HA 0.601 4.921 4.320 0.001 0.000 0.250 218 K C -1.410 175.156 176.600 -0.056 0.000 0.952 218 K CA -0.578 55.678 56.287 -0.051 0.000 0.857 218 K CB 1.886 34.358 32.500 -0.046 0.000 1.123 218 K HN 0.318 nan 8.250 nan 0.000 0.433 219 V N 2.323 122.190 119.914 -0.078 0.000 2.680 219 V HA 0.361 4.481 4.120 0.001 0.000 0.309 219 V C -0.863 175.172 176.094 -0.098 0.000 1.052 219 V CA -0.899 61.351 62.300 -0.083 0.000 0.908 219 V CB 2.114 33.879 31.823 -0.097 0.000 1.001 219 V HN 0.654 nan 8.190 nan 0.000 0.431 220 D N 3.038 123.391 120.400 -0.078 0.000 2.462 220 D HA 0.388 5.029 4.640 0.001 0.000 0.245 220 D C -0.532 175.732 176.300 -0.060 0.000 1.122 220 D CA -0.554 53.399 54.000 -0.078 0.000 0.864 220 D CB 1.991 42.759 40.800 -0.052 0.000 1.098 220 D HN 0.280 nan 8.370 nan 0.000 0.541 221 K N 1.565 121.920 120.400 -0.074 0.000 2.281 221 K HA 0.206 4.527 4.320 0.001 0.000 0.272 221 K C -0.230 176.373 176.600 0.004 0.000 1.048 221 K CA -0.578 55.690 56.287 -0.032 0.000 0.898 221 K CB 1.002 33.481 32.500 -0.036 0.000 1.128 221 K HN 0.057 nan 8.250 nan 0.000 0.460 222 K N 4.592 125.010 120.400 0.030 0.000 2.312 222 K HA 0.196 4.517 4.320 0.001 0.000 0.287 222 K C -0.299 176.350 176.600 0.082 0.000 1.062 222 K CA -0.485 55.838 56.287 0.059 0.000 0.934 222 K CB 0.421 32.948 32.500 0.045 0.000 1.027 222 K HN 0.423 nan 8.250 nan 0.000 0.478 227 P HA 0.180 nan 4.420 nan 0.000 0.266 227 P C -0.419 176.898 177.300 0.029 0.000 1.193 227 P CA 0.136 63.254 63.100 0.031 0.000 0.770 227 P CB 0.496 32.210 31.700 0.024 0.000 0.836 228 R N 1.347 121.863 120.500 0.026 0.000 2.531 228 R HA 0.159 4.499 4.340 0.001 0.000 0.273 228 R C 0.568 176.879 176.300 0.018 0.000 1.070 228 R CA -0.368 55.746 56.100 0.023 0.000 1.112 228 R CB 0.185 30.498 30.300 0.020 0.000 1.049 228 R HN 0.418 nan 8.270 nan 0.000 0.508 229 D N 1.291 121.701 120.400 0.016 0.000 3.072 229 D HA 0.140 4.780 4.640 0.001 0.000 0.250 229 D C -0.659 175.647 176.300 0.010 0.000 1.304 229 D CA -0.234 53.774 54.000 0.013 0.000 0.861 229 D CB -0.212 40.596 40.800 0.013 0.000 1.062 229 D HN 0.322 nan 8.370 nan 0.000 0.481 230 C N 0.000 119.306 119.300 0.009 0.000 2.653 230 C HA 0.000 4.460 4.460 0.001 0.000 0.325 230 C CA 0.000 59.022 59.018 0.007 0.000 1.963 230 C CB 0.000 27.744 27.740 0.006 0.000 2.134 230 C HN 0.000 nan 8.230 nan 0.000 0.568