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 2d8n_1_A DATA FIRST_RESID 2 DATA SEQUENCE GNSKSGALSK EILEELQLNT KFSEEELCSW YQSFLKDCPT GRITQQQFQS DATA SEQUENCE IYAKFFPDTD PKAYAQHVFR SFDSNLDGTL DFKEYVIALH XTTAGKTNQK DATA SEQUENCE LEWAFSLYDV DGNGTISKNE VLEIVXAIFK XITPEDVKLL PDDENTPEKR DATA SEQUENCE AEKIWKYFGK NDDDKLTEKE FIEGTLANKE ILRLIQFEPQ KVKEK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 2 G C 0.000 174.904 174.900 0.007 0.000 0.946 2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 3 N N -1.706 116.998 118.700 0.007 0.000 2.984 3 N HA -0.186 4.556 4.740 0.004 0.000 0.199 3 N C 0.009 175.523 175.510 0.006 0.000 0.934 3 N CA 1.443 54.496 53.050 0.006 0.000 1.043 3 N CB -1.282 37.208 38.487 0.005 0.000 1.015 3 N HN 1.735 nan 8.380 nan 0.000 0.557 4 S N 0.135 115.840 115.700 0.008 0.000 2.609 4 S HA 0.569 5.041 4.470 0.004 0.000 0.250 4 S C -1.173 173.435 174.600 0.013 0.000 1.112 4 S CA -0.816 57.390 58.200 0.010 0.000 1.102 4 S CB 2.129 65.334 63.200 0.008 0.000 1.124 4 S HN 0.159 nan 8.310 nan 0.000 0.460 5 K N 1.873 122.284 120.400 0.018 0.000 2.613 5 K HA 0.467 4.790 4.320 0.004 0.000 0.248 5 K C 0.436 177.060 176.600 0.039 0.000 0.959 5 K CA -0.509 55.794 56.287 0.026 0.000 0.855 5 K CB 1.839 34.357 32.500 0.031 0.000 1.143 5 K HN 0.579 nan 8.250 nan 0.000 0.437 6 S N 0.367 116.087 115.700 0.033 0.000 2.453 6 S HA -0.069 4.404 4.470 0.004 0.000 0.231 6 S C 1.435 176.075 174.600 0.067 0.000 1.005 6 S CA 1.067 59.291 58.200 0.039 0.000 0.949 6 S CB 0.255 63.465 63.200 0.016 0.000 0.774 6 S HN 0.744 nan 8.310 nan 0.000 0.510 7 G N 0.573 109.410 108.800 0.062 0.000 3.284 7 G HA2 0.538 4.500 3.960 0.004 0.000 0.236 7 G HA3 0.538 4.500 3.960 0.004 0.000 0.236 7 G C 0.178 175.215 174.900 0.229 0.000 1.158 7 G CA 0.081 45.235 45.100 0.089 0.000 0.774 7 G HN 0.557 nan 8.290 nan 0.000 0.545 8 A N 0.103 123.023 122.820 0.166 0.000 2.354 8 A HA 0.628 4.950 4.320 0.004 0.000 0.269 8 A C 1.020 178.603 177.584 -0.002 0.000 1.109 8 A CA -0.493 51.598 52.037 0.090 0.000 0.800 8 A CB 1.005 20.024 19.000 0.031 0.000 1.045 8 A HN 0.149 nan 8.150 nan 0.000 0.489 9 L N 1.891 123.012 121.223 -0.171 0.000 1.960 9 L HA 0.232 4.575 4.340 0.004 0.000 0.209 9 L C 1.009 177.711 176.870 -0.280 0.000 1.090 9 L CA 2.517 57.074 54.840 -0.472 0.000 0.759 9 L CB -0.602 41.188 42.059 -0.448 0.000 0.892 9 L HN 1.375 nan 8.230 nan 0.000 0.436 10 S N -3.264 112.337 115.700 -0.166 0.000 2.884 10 S HA 0.040 4.513 4.470 0.004 0.000 0.258 10 S C 0.024 174.574 174.600 -0.082 0.000 0.705 10 S CA -0.209 57.928 58.200 -0.104 0.000 0.984 10 S CB -0.421 62.714 63.200 -0.108 0.000 1.233 10 S HN 0.207 nan 8.310 nan 0.000 0.542 11 K N 2.603 122.971 120.400 -0.053 0.000 2.314 11 K HA 0.195 4.518 4.320 0.004 0.000 0.198 11 K C 1.833 178.410 176.600 -0.038 0.000 1.045 11 K CA 1.321 57.584 56.287 -0.039 0.000 0.988 11 K CB -0.477 32.008 32.500 -0.025 0.000 0.783 11 K HN 0.761 nan 8.250 nan 0.000 0.484 12 E N 0.968 121.144 120.200 -0.041 0.000 2.046 12 E HA -0.059 4.294 4.350 0.004 0.000 0.190 12 E C 1.870 178.441 176.600 -0.047 0.000 0.982 12 E CA 0.678 57.056 56.400 -0.036 0.000 0.800 12 E CB 0.010 29.692 29.700 -0.031 0.000 0.756 12 E HN 0.151 nan 8.360 nan 0.000 0.449 13 I N 0.734 121.265 120.570 -0.065 0.000 2.179 13 I HA -0.252 3.921 4.170 0.004 0.000 0.242 13 I C 2.411 178.481 176.117 -0.078 0.000 1.088 13 I CA 0.511 61.762 61.300 -0.082 0.000 1.357 13 I CB -0.198 37.737 38.000 -0.110 0.000 1.051 13 I HN 0.226 nan 8.210 nan 0.000 0.409 14 L N 0.573 121.751 121.223 -0.074 0.000 2.129 14 L HA -0.245 4.098 4.340 0.004 0.000 0.212 14 L C 2.392 179.243 176.870 -0.031 0.000 1.087 14 L CA 1.861 56.671 54.840 -0.050 0.000 0.757 14 L CB -0.771 41.260 42.059 -0.046 0.000 0.896 14 L HN 0.289 nan 8.230 nan 0.000 0.434 15 E N -0.863 119.317 120.200 -0.033 0.000 2.051 15 E HA -0.231 4.122 4.350 0.004 0.000 0.189 15 E C 2.045 178.628 176.600 -0.029 0.000 0.979 15 E CA 0.936 57.323 56.400 -0.022 0.000 0.803 15 E CB 0.084 29.773 29.700 -0.018 0.000 0.761 15 E HN 0.582 nan 8.360 nan 0.000 0.451 16 E N 0.503 120.678 120.200 -0.041 0.000 2.070 16 E HA -0.203 4.150 4.350 0.004 0.000 0.197 16 E C 2.310 178.867 176.600 -0.071 0.000 1.004 16 E CA 1.129 57.499 56.400 -0.049 0.000 0.805 16 E CB -0.035 29.631 29.700 -0.058 0.000 0.744 16 E HN 0.229 nan 8.360 nan 0.000 0.451 17 L N 0.166 121.335 121.223 -0.090 0.000 2.093 17 L HA -0.197 4.146 4.340 0.004 0.000 0.208 17 L C 2.644 179.480 176.870 -0.056 0.000 1.085 17 L CA 1.174 55.943 54.840 -0.118 0.000 0.755 17 L CB -0.308 41.666 42.059 -0.140 0.000 0.904 17 L HN 0.219 nan 8.230 nan 0.000 0.435 18 Q N -0.516 119.276 119.800 -0.014 0.000 2.291 18 Q HA -0.175 4.167 4.340 0.004 0.000 0.205 18 Q C 2.204 178.209 176.000 0.007 0.000 0.970 18 Q CA 0.971 56.788 55.803 0.023 0.000 0.876 18 Q CB 0.090 28.845 28.738 0.029 0.000 0.935 18 Q HN 0.365 nan 8.270 nan 0.000 0.455 19 L N 0.205 121.421 121.223 -0.013 0.000 2.044 19 L HA -0.127 4.215 4.340 0.004 0.000 0.205 19 L C 1.273 178.132 176.870 -0.019 0.000 1.075 19 L CA 1.449 56.283 54.840 -0.011 0.000 0.747 19 L CB -0.055 41.998 42.059 -0.011 0.000 0.903 19 L HN 0.106 nan 8.230 nan 0.000 0.435 20 N N -1.352 117.317 118.700 -0.053 0.000 2.383 20 N HA 0.026 4.769 4.740 0.004 0.000 0.192 20 N C 0.013 175.438 175.510 -0.141 0.000 1.141 20 N CA 0.606 53.607 53.050 -0.082 0.000 0.851 20 N CB 0.123 38.541 38.487 -0.114 0.000 0.976 20 N HN 0.476 nan 8.380 nan 0.000 0.465 21 T N -3.846 110.654 114.554 -0.091 0.000 2.696 21 T HA 0.383 4.735 4.350 0.004 0.000 0.291 21 T C 0.021 174.761 174.700 0.066 0.000 1.095 21 T CA -0.760 61.312 62.100 -0.048 0.000 1.026 21 T CB 1.579 70.418 68.868 -0.050 0.000 1.390 21 T HN -0.304 nan 8.240 nan 0.000 0.513 22 K N -0.177 120.272 120.400 0.083 0.000 2.399 22 K HA 0.314 4.636 4.320 0.004 0.000 0.204 22 K C -0.697 175.843 176.600 -0.100 0.000 1.023 22 K CA -0.178 56.083 56.287 -0.043 0.000 1.127 22 K CB -0.239 32.181 32.500 -0.132 0.000 0.856 22 K HN 0.507 nan 8.250 nan 0.000 0.514 23 F N 2.017 122.023 119.950 0.093 0.000 2.384 23 F HA 0.080 4.609 4.527 0.002 0.000 0.338 23 F C 1.448 177.298 175.800 0.084 0.000 1.103 23 F CA -0.422 57.648 58.000 0.117 0.000 1.157 23 F CB 0.837 39.959 39.000 0.203 0.000 1.167 23 F HN -0.113 nan 8.300 nan 0.000 0.529 24 S N 1.141 117.009 115.700 0.279 0.000 2.645 24 S HA 0.153 4.625 4.470 0.004 0.000 0.266 24 S C 1.130 175.841 174.600 0.186 0.000 1.258 24 S CA -0.508 57.797 58.200 0.175 0.000 0.990 24 S CB 1.225 64.499 63.200 0.124 0.000 0.967 24 S HN 0.827 nan 8.310 nan 0.000 0.556 25 E N 0.524 120.796 120.200 0.120 0.000 2.085 25 E HA -0.268 4.085 4.350 0.004 0.000 0.194 25 E C 1.785 178.450 176.600 0.108 0.000 0.994 25 E CA 1.551 58.008 56.400 0.096 0.000 0.801 25 E CB -0.220 29.515 29.700 0.058 0.000 0.743 25 E HN 0.865 nan 8.360 nan 0.000 0.453 26 E N 0.095 120.361 120.200 0.110 0.000 2.106 26 E HA -0.191 4.161 4.350 0.004 0.000 0.192 26 E C 1.913 178.607 176.600 0.157 0.000 0.984 26 E CA 1.121 57.587 56.400 0.110 0.000 0.806 26 E CB 0.119 29.874 29.700 0.091 0.000 0.750 26 E HN 0.354 nan 8.360 nan 0.000 0.458 27 E N 0.183 120.510 120.200 0.212 0.000 2.072 27 E HA -0.171 4.182 4.350 0.004 0.000 0.191 27 E C 2.215 179.015 176.600 0.334 0.000 0.985 27 E CA 0.889 57.469 56.400 0.300 0.000 0.801 27 E CB 0.011 29.986 29.700 0.458 0.000 0.750 27 E HN 0.298 nan 8.360 nan 0.000 0.452 28 L N 0.337 121.736 121.223 0.293 0.000 2.017 28 L HA -0.237 4.105 4.340 0.004 0.000 0.208 28 L C 2.682 179.671 176.870 0.198 0.000 1.073 28 L CA 0.914 55.914 54.840 0.267 0.000 0.745 28 L CB -0.483 41.681 42.059 0.175 0.000 0.894 28 L HN 0.304 nan 8.230 nan 0.000 0.432 29 C N -1.133 118.243 119.300 0.126 0.000 2.429 29 C HA -0.178 4.284 4.460 0.004 0.000 0.277 29 C C 3.372 178.444 174.990 0.136 0.000 1.262 29 C CA 1.356 60.427 59.018 0.088 0.000 1.733 29 C CB -0.728 27.053 27.740 0.069 0.000 2.010 29 C HN 0.620 nan 8.230 nan 0.000 0.483 30 S N -0.656 115.146 115.700 0.169 0.000 2.383 30 S HA -0.189 4.283 4.470 0.004 0.000 0.227 30 S C 1.742 176.497 174.600 0.258 0.000 1.026 30 S CA 1.387 59.691 58.200 0.172 0.000 0.981 30 S CB -0.438 62.855 63.200 0.155 0.000 0.818 30 S HN 0.750 nan 8.310 nan 0.000 0.472 31 W N 1.477 122.837 121.300 0.099 0.000 2.379 31 W HA -0.085 4.577 4.660 0.003 0.000 0.307 31 W C 1.993 178.589 176.519 0.127 0.000 1.200 31 W CA 1.102 58.541 57.345 0.157 0.000 1.297 31 W CB -1.507 28.067 29.460 0.190 0.000 1.140 31 W HN 0.493 nan 8.180 nan 0.000 0.507 32 Y N 1.923 122.092 120.300 -0.218 0.000 2.151 32 Y HA -0.317 4.237 4.550 0.007 0.000 0.284 32 Y C 2.529 178.304 175.900 -0.209 0.000 1.166 32 Y CA 2.858 60.479 58.100 -0.798 0.000 1.163 32 Y CB -0.754 37.071 38.460 -1.058 0.000 0.974 32 Y HN 0.013 nan 8.280 nan 0.000 0.511 33 Q N -0.416 119.322 119.800 -0.103 0.000 2.084 33 Q HA -0.152 4.191 4.340 0.004 0.000 0.202 33 Q C 2.403 178.359 176.000 -0.074 0.000 0.978 33 Q CA 1.817 57.535 55.803 -0.142 0.000 0.844 33 Q CB -0.594 28.133 28.738 -0.018 0.000 0.898 33 Q HN 0.485 nan 8.270 nan 0.000 0.426 34 S N 0.951 116.697 115.700 0.077 0.000 2.371 34 S HA -0.091 4.381 4.470 0.004 0.000 0.224 34 S C 1.607 176.296 174.600 0.147 0.000 1.029 34 S CA 0.774 59.046 58.200 0.121 0.000 0.978 34 S CB -0.435 62.890 63.200 0.209 0.000 0.833 34 S HN 0.399 nan 8.310 nan 0.000 0.466 35 F N 2.601 122.578 119.950 0.045 0.000 2.161 35 F HA -0.073 4.458 4.527 0.007 0.000 0.300 35 F C 1.768 177.471 175.800 -0.161 0.000 1.089 35 F CA 1.212 59.216 58.000 0.007 0.000 1.282 35 F CB -0.309 38.728 39.000 0.062 0.000 1.010 35 F HN 0.082 nan 8.300 nan 0.000 0.485 36 L N -0.119 120.982 121.223 -0.203 0.000 2.265 36 L HA -0.194 4.148 4.340 0.004 0.000 0.215 36 L C 2.127 178.847 176.870 -0.250 0.000 1.117 36 L CA 0.975 55.615 54.840 -0.333 0.000 0.782 36 L CB -0.545 41.258 42.059 -0.426 0.000 0.914 36 L HN 0.085 nan 8.230 nan 0.000 0.441 37 K N -0.228 120.068 120.400 -0.173 0.000 2.116 37 K HA -0.071 4.251 4.320 0.004 0.000 0.203 37 K C 1.487 178.007 176.600 -0.133 0.000 1.052 37 K CA 0.990 57.205 56.287 -0.120 0.000 0.952 37 K CB -0.264 32.198 32.500 -0.063 0.000 0.729 37 K HN 0.219 nan 8.250 nan 0.000 0.446 38 D N -1.330 118.969 120.400 -0.169 0.000 2.354 38 D HA 0.035 4.678 4.640 0.004 0.000 0.209 38 D C -0.216 175.924 176.300 -0.267 0.000 1.015 38 D CA 0.393 54.291 54.000 -0.170 0.000 0.867 38 D CB 0.327 41.058 40.800 -0.114 0.000 0.933 38 D HN 0.029 nan 8.370 nan 0.000 0.520 39 C N 2.499 121.543 119.300 -0.427 0.000 3.495 39 C HA 0.194 4.656 4.460 0.004 0.000 0.201 39 C C -1.284 173.494 174.990 -0.354 0.000 1.408 39 C CA -1.192 57.538 59.018 -0.481 0.000 1.367 39 C CB 1.106 28.272 27.740 -0.956 0.000 1.845 39 C HN 0.131 nan 8.230 nan 0.000 0.500 40 P HA -0.168 nan 4.420 nan 0.000 0.220 40 P C 1.379 178.624 177.300 -0.092 0.000 1.144 40 P CA 1.864 64.879 63.100 -0.142 0.000 0.800 40 P CB -0.097 31.541 31.700 -0.103 0.000 0.772 41 T N -5.239 109.269 114.554 -0.077 0.000 3.088 41 T HA 0.256 4.608 4.350 0.004 0.000 0.259 41 T C 1.609 176.326 174.700 0.027 0.000 1.122 41 T CA 0.765 62.854 62.100 -0.019 0.000 1.095 41 T CB -0.996 67.868 68.868 -0.007 0.000 0.930 41 T HN 0.254 nan 8.240 nan 0.000 0.508 42 G N 1.385 110.191 108.800 0.010 0.000 2.143 42 G HA2 -0.203 3.759 3.960 0.004 0.000 0.249 42 G HA3 -0.203 3.759 3.960 0.004 0.000 0.249 42 G C 0.036 175.131 174.900 0.326 0.000 0.981 42 G CA -0.175 45.053 45.100 0.213 0.000 0.665 42 G HN 0.657 nan 8.290 nan 0.000 0.528 43 R N -0.504 120.084 120.500 0.146 0.000 2.686 43 R HA 0.688 5.031 4.340 0.004 0.000 0.286 43 R C -0.641 175.721 176.300 0.103 0.000 0.969 43 R CA -0.831 55.382 56.100 0.188 0.000 0.898 43 R CB 2.301 32.676 30.300 0.126 0.000 1.183 43 R HN 0.336 nan 8.270 nan 0.000 0.456 44 I N 1.153 121.851 120.570 0.214 0.000 2.562 44 I HA 0.346 4.519 4.170 0.004 0.000 0.301 44 I C 0.317 176.627 176.117 0.322 0.000 1.003 44 I CA -0.321 61.090 61.300 0.184 0.000 1.127 44 I CB 2.042 40.198 38.000 0.261 0.000 1.304 44 I HN 0.708 nan 8.210 nan 0.000 0.446 45 T N 2.550 117.235 114.554 0.219 0.000 2.902 45 T HA 0.244 4.597 4.350 0.004 0.000 0.280 45 T C 0.845 175.507 174.700 -0.063 0.000 0.992 45 T CA -0.525 61.650 62.100 0.125 0.000 1.015 45 T CB 1.530 70.404 68.868 0.010 0.000 1.044 45 T HN 0.647 nan 8.240 nan 0.000 0.520 46 Q N 0.110 119.512 119.800 -0.662 0.000 2.045 46 Q HA -0.227 4.115 4.340 0.004 0.000 0.206 46 Q C 2.238 178.061 176.000 -0.294 0.000 0.991 46 Q CA 2.070 57.258 55.803 -1.026 0.000 0.851 46 Q CB -0.483 27.785 28.738 -0.783 0.000 0.911 46 Q HN 0.905 nan 8.270 nan 0.000 0.418 47 Q N 0.339 120.039 119.800 -0.166 0.000 2.096 47 Q HA -0.211 4.131 4.340 0.004 0.000 0.204 47 Q C 1.916 177.935 176.000 0.031 0.000 0.982 47 Q CA 1.577 57.349 55.803 -0.052 0.000 0.850 47 Q CB 0.057 28.766 28.738 -0.049 0.000 0.901 47 Q HN 0.497 nan 8.270 nan 0.000 0.422 48 Q N -0.769 119.074 119.800 0.072 0.000 2.119 48 Q HA -0.132 4.210 4.340 0.004 0.000 0.201 48 Q C 1.885 178.037 176.000 0.253 0.000 0.972 48 Q CA 1.260 57.140 55.803 0.128 0.000 0.847 48 Q CB -0.170 28.639 28.738 0.118 0.000 0.903 48 Q HN 0.335 nan 8.270 nan 0.000 0.433 49 F N 1.850 121.922 119.950 0.204 0.000 2.102 49 F HA -0.215 4.314 4.527 0.004 0.000 0.298 49 F C 2.180 178.177 175.800 0.329 0.000 1.105 49 F CA 1.625 59.848 58.000 0.372 0.000 1.239 49 F CB -0.003 39.329 39.000 0.554 0.000 0.991 49 F HN 0.009 nan 8.300 nan 0.000 0.474 50 Q N -0.546 119.440 119.800 0.310 0.000 2.135 50 Q HA -0.186 4.156 4.340 0.004 0.000 0.204 50 Q C 2.323 178.394 176.000 0.117 0.000 0.981 50 Q CA 1.824 57.730 55.803 0.172 0.000 0.856 50 Q CB -0.325 28.466 28.738 0.088 0.000 0.902 50 Q HN 0.332 nan 8.270 nan 0.000 0.425 51 S N 0.537 116.284 115.700 0.078 0.000 2.402 51 S HA -0.086 4.387 4.470 0.004 0.000 0.229 51 S C 1.858 176.424 174.600 -0.056 0.000 1.021 51 S CA 0.715 58.921 58.200 0.011 0.000 0.974 51 S CB -0.105 63.094 63.200 -0.001 0.000 0.800 51 S HN 0.287 nan 8.310 nan 0.000 0.484 52 I N 0.081 120.636 120.570 -0.024 0.000 2.179 52 I HA -0.223 3.949 4.170 0.004 0.000 0.242 52 I C 1.948 177.963 176.117 -0.170 0.000 1.088 52 I CA 1.450 62.669 61.300 -0.135 0.000 1.357 52 I CB -0.306 37.688 38.000 -0.010 0.000 1.051 52 I HN 0.268 nan 8.210 nan 0.000 0.409 53 Y N 0.347 120.623 120.300 -0.040 0.000 2.314 53 Y HA -0.133 4.420 4.550 0.004 0.000 0.293 53 Y C 2.531 178.548 175.900 0.195 0.000 1.129 53 Y CA 1.131 59.329 58.100 0.162 0.000 1.201 53 Y CB -0.601 37.898 38.460 0.065 0.000 0.999 53 Y HN 0.114 nan 8.280 nan 0.000 0.541 54 A N 0.737 123.660 122.820 0.172 0.000 1.969 54 A HA -0.191 4.132 4.320 0.004 0.000 0.218 54 A C 2.222 179.828 177.584 0.038 0.000 1.169 54 A CA 1.741 53.849 52.037 0.119 0.000 0.635 54 A CB -0.571 18.460 19.000 0.052 0.000 0.810 54 A HN 0.544 nan 8.150 nan 0.000 0.445 55 K N -1.718 118.579 120.400 -0.171 0.000 2.217 55 K HA -0.024 4.299 4.320 0.004 0.000 0.202 55 K C 0.520 176.965 176.600 -0.258 0.000 1.051 55 K CA 1.210 57.291 56.287 -0.342 0.000 0.952 55 K CB -0.269 31.840 32.500 -0.651 0.000 0.736 55 K HN 0.319 nan 8.250 nan 0.000 0.453 56 F N 0.186 120.153 119.950 0.028 0.000 2.664 56 F HA 0.327 4.857 4.527 0.005 0.000 0.303 56 F C -0.311 175.304 175.800 -0.308 0.000 1.092 56 F CA -0.778 57.147 58.000 -0.125 0.000 1.305 56 F CB 0.137 39.013 39.000 -0.206 0.000 1.054 56 F HN -0.163 nan 8.300 nan 0.000 0.565 57 F N 2.110 122.138 119.950 0.131 0.000 2.564 57 F HA 0.346 4.875 4.527 0.004 0.000 0.361 57 F C -1.498 174.338 175.800 0.060 0.000 1.161 57 F CA -2.028 56.027 58.000 0.093 0.000 1.198 57 F CB 0.820 39.886 39.000 0.110 0.000 1.424 57 F HN -0.231 nan 8.300 nan 0.000 0.517 58 P HA -0.132 nan 4.420 nan 0.000 0.218 58 P C 0.364 177.718 177.300 0.090 0.000 1.149 58 P CA 1.510 64.660 63.100 0.083 0.000 0.817 58 P CB 0.513 32.236 31.700 0.039 0.000 0.785 59 D N -0.564 119.898 120.400 0.103 0.000 2.369 59 D HA 0.065 4.708 4.640 0.004 0.000 0.211 59 D C 1.145 177.511 176.300 0.109 0.000 1.077 59 D CA 0.577 54.630 54.000 0.089 0.000 0.842 59 D CB 0.404 41.245 40.800 0.069 0.000 0.947 59 D HN 0.356 nan 8.370 nan 0.000 0.509 60 T N -2.727 111.923 114.554 0.159 0.000 2.696 60 T HA 0.445 4.797 4.350 0.004 0.000 0.291 60 T C -1.415 173.354 174.700 0.114 0.000 1.095 60 T CA -0.853 61.327 62.100 0.134 0.000 1.026 60 T CB 2.458 71.415 68.868 0.147 0.000 1.390 60 T HN -0.262 nan 8.240 nan 0.000 0.513 61 D N 1.552 121.985 120.400 0.055 0.000 2.432 61 D HA 0.415 5.058 4.640 0.004 0.000 0.265 61 D C -1.790 174.491 176.300 -0.032 0.000 1.160 61 D CA -2.310 51.709 54.000 0.031 0.000 0.911 61 D CB 1.454 42.277 40.800 0.038 0.000 1.052 61 D HN 0.287 nan 8.370 nan 0.000 0.508 62 P HA 0.072 nan 4.420 nan 0.000 0.257 62 P C 0.783 178.059 177.300 -0.040 0.000 1.281 62 P CA 0.002 62.988 63.100 -0.190 0.000 0.826 62 P CB 0.509 31.876 31.700 -0.556 0.000 1.237 63 K N 0.656 121.060 120.400 0.006 0.000 2.032 63 K HA -0.096 4.226 4.320 0.004 0.000 0.209 63 K C 2.230 178.832 176.600 0.005 0.000 1.048 63 K CA 1.701 57.997 56.287 0.015 0.000 0.927 63 K CB -0.634 31.877 32.500 0.019 0.000 0.712 63 K HN 0.069 nan 8.250 nan 0.000 0.441 64 A N 0.882 123.719 122.820 0.029 0.000 1.902 64 A HA -0.213 4.110 4.320 0.004 0.000 0.217 64 A C 2.098 179.745 177.584 0.105 0.000 1.181 64 A CA 1.383 53.443 52.037 0.038 0.000 0.623 64 A CB -0.756 18.302 19.000 0.098 0.000 0.818 64 A HN 0.428 nan 8.150 nan 0.000 0.443 65 Y N 0.682 120.987 120.300 0.009 0.000 2.145 65 Y HA -0.081 4.471 4.550 0.004 0.000 0.286 65 Y C 2.653 178.543 175.900 -0.017 0.000 1.145 65 Y CA 1.227 59.338 58.100 0.017 0.000 1.148 65 Y CB -0.708 37.692 38.460 -0.101 0.000 0.981 65 Y HN 0.298 nan 8.280 nan 0.000 0.507 66 A N 0.392 123.098 122.820 -0.189 0.000 1.940 66 A HA -0.262 4.061 4.320 0.004 0.000 0.219 66 A C 2.268 179.882 177.584 0.050 0.000 1.176 66 A CA 1.900 53.794 52.037 -0.237 0.000 0.631 66 A CB -0.880 17.980 19.000 -0.234 0.000 0.814 66 A HN 0.602 nan 8.150 nan 0.000 0.446 67 Q N -0.603 119.178 119.800 -0.032 0.000 2.084 67 Q HA -0.216 4.127 4.340 0.004 0.000 0.202 67 Q C 1.868 177.784 176.000 -0.139 0.000 0.978 67 Q CA 1.807 57.557 55.803 -0.089 0.000 0.844 67 Q CB -0.448 28.168 28.738 -0.203 0.000 0.898 67 Q HN 0.818 nan 8.270 nan 0.000 0.426 68 H N -0.505 118.520 119.070 -0.075 0.000 2.389 68 H HA -0.052 4.506 4.556 0.004 0.000 0.299 68 H C 2.292 177.573 175.328 -0.079 0.000 1.081 68 H CA 1.397 57.382 56.048 -0.105 0.000 1.345 68 H CB -0.018 29.640 29.762 -0.172 0.000 1.393 68 H HN 0.077 nan 8.280 nan 0.000 0.520 69 V N 0.974 120.881 119.914 -0.011 0.000 2.261 69 V HA -0.251 3.872 4.120 0.004 0.000 0.246 69 V C 2.341 178.561 176.094 0.211 0.000 1.047 69 V CA 1.823 64.212 62.300 0.149 0.000 1.015 69 V CB -0.875 30.973 31.823 0.041 0.000 0.642 69 V HN 0.220 nan 8.190 nan 0.000 0.446 70 F N 1.175 121.064 119.950 -0.102 0.000 2.065 70 F HA -0.272 4.259 4.527 0.006 0.000 0.298 70 F C 2.762 178.524 175.800 -0.063 0.000 1.112 70 F CA 2.473 60.313 58.000 -0.267 0.000 1.212 70 F CB -0.288 38.522 39.000 -0.317 0.000 0.975 70 F HN -0.049 nan 8.300 nan 0.000 0.476 71 R N 0.559 121.214 120.500 0.257 0.000 2.103 71 R HA -0.234 4.109 4.340 0.004 0.000 0.242 71 R C 2.370 178.694 176.300 0.039 0.000 1.142 71 R CA 2.142 58.332 56.100 0.149 0.000 0.960 71 R CB -0.849 29.488 30.300 0.061 0.000 0.858 71 R HN 0.493 nan 8.270 nan 0.000 0.439 72 S N -0.845 114.856 115.700 0.001 0.000 2.442 72 S HA -0.110 4.362 4.470 0.004 0.000 0.236 72 S C 1.427 175.852 174.600 -0.292 0.000 1.007 72 S CA 0.914 59.030 58.200 -0.139 0.000 0.965 72 S CB -0.232 62.884 63.200 -0.139 0.000 0.773 72 S HN 0.413 nan 8.310 nan 0.000 0.504 73 F N 1.179 121.107 119.950 -0.036 0.000 2.704 73 F HA 0.387 4.916 4.527 0.003 0.000 0.304 73 F C 0.753 176.445 175.800 -0.181 0.000 1.094 73 F CA -0.622 57.306 58.000 -0.120 0.000 1.275 73 F CB 0.265 39.118 39.000 -0.245 0.000 1.073 73 F HN 0.151 nan 8.300 nan 0.000 0.586 74 D N -0.153 120.223 120.400 -0.041 0.000 2.517 74 D HA 0.102 4.745 4.640 0.004 0.000 0.220 74 D C 1.221 177.529 176.300 0.014 0.000 1.158 74 D CA 0.326 54.307 54.000 -0.032 0.000 0.992 74 D CB 0.504 41.342 40.800 0.064 0.000 1.058 74 D HN -0.072 nan 8.370 nan 0.000 0.516 75 S N 2.824 118.531 115.700 0.012 0.000 2.359 75 S HA -0.260 4.212 4.470 0.004 0.000 0.222 75 S C 1.475 176.087 174.600 0.021 0.000 1.038 75 S CA 1.772 59.981 58.200 0.016 0.000 1.051 75 S CB -0.281 62.931 63.200 0.020 0.000 0.944 75 S HN 0.753 nan 8.310 nan 0.000 0.433 76 N N 1.301 120.016 118.700 0.026 0.000 2.461 76 N HA 0.111 4.853 4.740 0.004 0.000 0.188 76 N C 0.312 175.845 175.510 0.037 0.000 1.134 76 N CA 0.048 53.115 53.050 0.029 0.000 0.878 76 N CB -0.316 38.189 38.487 0.030 0.000 0.972 76 N HN 0.125 nan 8.380 nan 0.000 0.456 77 L N -0.234 121.017 121.223 0.047 0.000 3.717 77 L HA -0.244 4.099 4.340 0.004 0.000 0.414 77 L C 0.087 177.001 176.870 0.074 0.000 1.228 77 L CA 0.397 55.274 54.840 0.062 0.000 0.918 77 L CB -1.994 40.089 42.059 0.040 0.000 1.865 77 L HN 0.191 nan 8.230 nan 0.000 0.922 78 D N 0.267 120.721 120.400 0.090 0.000 2.178 78 D HA 0.210 4.853 4.640 0.004 0.000 0.202 78 D C 1.784 178.154 176.300 0.117 0.000 0.974 78 D CA 1.751 55.806 54.000 0.092 0.000 0.841 78 D CB -0.042 40.818 40.800 0.100 0.000 0.953 78 D HN 0.732 nan 8.370 nan 0.000 0.478 79 G N -0.263 108.663 108.800 0.209 0.000 2.131 79 G HA2 -0.195 3.768 3.960 0.004 0.000 0.223 79 G HA3 -0.195 3.768 3.960 0.004 0.000 0.223 79 G C 0.306 175.428 174.900 0.370 0.000 0.990 79 G CA 0.513 45.735 45.100 0.203 0.000 0.671 79 G HN 0.589 nan 8.290 nan 0.000 0.521 80 T N -1.911 112.920 114.554 0.463 0.000 2.900 80 T HA 0.778 5.131 4.350 0.004 0.000 0.303 80 T C -0.634 174.165 174.700 0.165 0.000 1.142 80 T CA -0.952 61.411 62.100 0.439 0.000 1.007 80 T CB 2.730 71.722 68.868 0.205 0.000 1.156 80 T HN 0.703 nan 8.240 nan 0.000 0.490 81 L N 2.348 123.605 121.223 0.057 0.000 2.381 81 L HA 0.569 4.912 4.340 0.004 0.000 0.268 81 L C -0.344 176.563 176.870 0.062 0.000 0.997 81 L CA -1.189 53.576 54.840 -0.126 0.000 0.818 81 L CB 2.088 43.913 42.059 -0.390 0.000 1.310 81 L HN 0.890 nan 8.230 nan 0.000 0.416 82 D N 0.421 120.845 120.400 0.040 0.000 2.411 82 D HA 0.017 4.660 4.640 0.004 0.000 0.251 82 D C 0.913 177.251 176.300 0.062 0.000 1.201 82 D CA -0.422 53.651 54.000 0.122 0.000 0.996 82 D CB 0.670 41.518 40.800 0.080 0.000 1.101 82 D HN 0.401 nan 8.370 nan 0.000 0.504 83 F N 0.346 120.208 119.950 -0.147 0.000 2.063 83 F HA -0.213 4.315 4.527 0.002 0.000 0.298 83 F C 2.308 177.888 175.800 -0.366 0.000 1.109 83 F CA 2.409 60.087 58.000 -0.537 0.000 1.212 83 F CB -0.188 38.493 39.000 -0.532 0.000 0.973 83 F HN 0.461 nan 8.300 nan 0.000 0.480 84 K N 0.286 120.499 120.400 -0.313 0.000 2.032 84 K HA -0.249 4.074 4.320 0.004 0.000 0.209 84 K C 1.935 178.273 176.600 -0.436 0.000 1.048 84 K CA 2.205 58.246 56.287 -0.409 0.000 0.927 84 K CB -0.338 32.038 32.500 -0.206 0.000 0.712 84 K HN 0.456 nan 8.250 nan 0.000 0.441 85 E N -0.707 119.302 120.200 -0.318 0.000 2.150 85 E HA -0.205 4.147 4.350 0.004 0.000 0.193 85 E C 1.852 178.144 176.600 -0.514 0.000 0.985 85 E CA 1.216 57.376 56.400 -0.399 0.000 0.814 85 E CB -0.213 29.342 29.700 -0.241 0.000 0.752 85 E HN 0.514 nan 8.360 nan 0.000 0.466 86 Y N 0.771 120.769 120.300 -0.504 0.000 2.263 86 Y HA -0.145 4.407 4.550 0.004 0.000 0.292 86 Y C 1.994 177.669 175.900 -0.375 0.000 1.130 86 Y CA 0.786 58.684 58.100 -0.338 0.000 1.179 86 Y CB -0.204 38.182 38.460 -0.123 0.000 0.998 86 Y HN -0.206 nan 8.280 nan 0.000 0.532 87 V N 1.086 120.487 119.914 -0.856 0.000 2.295 87 V HA -0.299 3.824 4.120 0.004 0.000 0.246 87 V C 2.409 178.227 176.094 -0.460 0.000 1.049 87 V CA 1.787 63.539 62.300 -0.913 0.000 1.024 87 V CB -0.655 30.401 31.823 -1.278 0.000 0.648 87 V HN 0.469 nan 8.190 nan 0.000 0.447 88 I N 0.739 120.968 120.570 -0.569 0.000 2.286 88 I HA -0.200 3.973 4.170 0.004 0.000 0.248 88 I C 2.707 178.436 176.117 -0.647 0.000 1.115 88 I CA 1.883 62.857 61.300 -0.544 0.000 1.392 88 I CB -1.729 35.913 38.000 -0.598 0.000 1.065 88 I HN 0.310 nan 8.210 nan 0.000 0.418 89 A N 0.924 123.187 122.820 -0.928 0.000 1.902 89 A HA -0.156 4.167 4.320 0.004 0.000 0.217 89 A C 2.391 179.905 177.584 -0.117 0.000 1.181 89 A CA 1.242 52.826 52.037 -0.755 0.000 0.623 89 A CB -0.877 17.749 19.000 -0.625 0.000 0.818 89 A HN 0.406 nan 8.150 nan 0.000 0.443 90 L N -0.818 120.393 121.223 -0.020 0.000 2.265 90 L HA -0.094 4.248 4.340 0.004 0.000 0.215 90 L C 1.423 178.306 176.870 0.021 0.000 1.117 90 L CA 0.371 55.261 54.840 0.082 0.000 0.782 90 L CB -0.453 41.579 42.059 -0.045 0.000 0.914 90 L HN 0.484 nan 8.230 nan 0.000 0.441 94 T N 2.171 116.821 114.554 0.160 0.000 2.992 94 T HA 0.725 5.078 4.350 0.004 0.000 0.299 94 T C 1.462 176.214 174.700 0.087 0.000 1.027 94 T CA 0.694 62.854 62.100 0.100 0.000 1.001 94 T CB 0.255 69.144 68.868 0.036 0.000 1.005 94 T HN 1.039 nan 8.240 nan 0.000 0.599 95 A N 4.159 127.054 122.820 0.124 0.000 2.731 95 A HA -0.138 4.184 4.320 0.004 0.000 0.296 95 A C 2.273 179.925 177.584 0.113 0.000 1.475 95 A CA 2.587 54.702 52.037 0.128 0.000 1.120 95 A CB -1.826 17.235 19.000 0.102 0.000 0.542 95 A HN 2.533 nan 8.150 nan 0.000 0.407 96 G N -2.857 105.992 108.800 0.082 0.000 2.175 96 G HA2 -0.198 3.765 3.960 0.004 0.000 0.265 96 G HA3 -0.198 3.765 3.960 0.004 0.000 0.265 96 G C 0.223 175.185 174.900 0.102 0.000 0.979 96 G CA 1.678 46.827 45.100 0.081 0.000 0.663 96 G HN 1.553 nan 8.290 nan 0.000 0.533 97 K N -0.402 120.063 120.400 0.109 0.000 2.581 97 K HA 0.214 4.536 4.320 0.004 0.000 0.298 97 K C -0.815 175.868 176.600 0.137 0.000 1.171 97 K CA 0.035 56.389 56.287 0.113 0.000 1.106 97 K CB 0.153 32.725 32.500 0.120 0.000 1.413 97 K HN 0.142 nan 8.250 nan 0.000 0.436 98 T N 1.734 116.360 114.554 0.121 0.000 2.925 98 T HA 0.273 4.626 4.350 0.004 0.000 0.285 98 T C 0.720 175.500 174.700 0.134 0.000 1.021 98 T CA -0.007 62.174 62.100 0.135 0.000 1.042 98 T CB 0.980 69.910 68.868 0.104 0.000 1.037 98 T HN 0.718 nan 8.240 nan 0.000 0.481 99 N N 1.227 120.018 118.700 0.151 0.000 2.753 99 N HA -0.200 4.542 4.740 0.004 0.000 0.251 99 N C 0.111 175.728 175.510 0.178 0.000 1.097 99 N CA 1.073 54.209 53.050 0.143 0.000 0.786 99 N CB -1.121 37.424 38.487 0.096 0.000 1.137 99 N HN 0.780 nan 8.380 nan 0.000 0.566 100 Q N 1.036 120.964 119.800 0.212 0.000 2.364 100 Q HA 0.044 4.386 4.340 0.004 0.000 0.263 100 Q C -0.413 175.765 176.000 0.297 0.000 1.276 100 Q CA 0.014 55.957 55.803 0.233 0.000 0.923 100 Q CB 0.240 29.134 28.738 0.261 0.000 1.477 100 Q HN 0.119 nan 8.270 nan 0.000 0.484 101 K N 2.473 123.018 120.400 0.242 0.000 5.760 101 K HA -0.218 4.105 4.320 0.004 0.000 0.466 101 K C 0.142 176.941 176.600 0.332 0.000 1.122 101 K CA 0.346 56.795 56.287 0.269 0.000 1.299 101 K CB -1.231 31.453 32.500 0.307 0.000 1.874 101 K HN 0.801 nan 8.250 nan 0.000 0.355 102 L N 1.156 122.552 121.223 0.288 0.000 2.265 102 L HA -0.179 4.163 4.340 0.004 0.000 0.215 102 L C 2.524 179.625 176.870 0.384 0.000 1.117 102 L CA 1.443 56.507 54.840 0.373 0.000 0.782 102 L CB -0.098 42.155 42.059 0.322 0.000 0.914 102 L HN 0.669 nan 8.230 nan 0.000 0.441 103 E N -0.075 120.292 120.200 0.280 0.000 2.070 103 E HA -0.312 4.041 4.350 0.004 0.000 0.197 103 E C 2.038 178.764 176.600 0.210 0.000 1.004 103 E CA 1.989 58.519 56.400 0.216 0.000 0.805 103 E CB -0.253 29.553 29.700 0.176 0.000 0.744 103 E HN 0.502 nan 8.360 nan 0.000 0.451 104 W N 0.970 122.333 121.300 0.104 0.000 2.381 104 W HA -0.035 4.628 4.660 0.004 0.000 0.301 104 W C 2.153 178.703 176.519 0.051 0.000 1.205 104 W CA 2.018 59.366 57.345 0.005 0.000 1.285 104 W CB -0.670 28.839 29.460 0.082 0.000 1.133 104 W HN 0.174 nan 8.180 nan 0.000 0.521 105 A N -0.169 122.576 122.820 -0.126 0.000 1.940 105 A HA -0.206 4.117 4.320 0.004 0.000 0.219 105 A C 1.999 179.437 177.584 -0.243 0.000 1.176 105 A CA 1.664 53.584 52.037 -0.196 0.000 0.631 105 A CB -1.456 17.763 19.000 0.365 0.000 0.814 105 A HN 0.454 nan 8.150 nan 0.000 0.446 106 F N 1.167 120.864 119.950 -0.422 0.000 2.113 106 F HA -0.118 4.412 4.527 0.004 0.000 0.297 106 F C 2.584 178.115 175.800 -0.447 0.000 1.103 106 F CA 1.854 59.402 58.000 -0.754 0.000 1.248 106 F CB -0.356 38.252 39.000 -0.653 0.000 0.999 106 F HN 0.192 nan 8.300 nan 0.000 0.475 107 S N 0.710 116.217 115.700 -0.322 0.000 2.400 107 S HA -0.191 4.281 4.470 0.004 0.000 0.232 107 S C 1.888 176.209 174.600 -0.465 0.000 1.025 107 S CA 1.360 59.361 58.200 -0.331 0.000 0.993 107 S CB -0.666 62.395 63.200 -0.232 0.000 0.808 107 S HN 0.426 nan 8.310 nan 0.000 0.478 108 L N 0.372 121.201 121.223 -0.657 0.000 2.027 108 L HA -0.016 4.326 4.340 0.004 0.000 0.206 108 L C 1.847 178.383 176.870 -0.557 0.000 1.074 108 L CA 1.785 56.239 54.840 -0.644 0.000 0.745 108 L CB -0.638 40.815 42.059 -1.010 0.000 0.898 108 L HN 0.247 nan 8.230 nan 0.000 0.433 109 Y N -0.908 119.070 120.300 -0.538 0.000 2.439 109 Y HA -0.074 4.478 4.550 0.004 0.000 0.292 109 Y C 0.940 176.542 175.900 -0.497 0.000 1.130 109 Y CA 0.885 58.712 58.100 -0.455 0.000 1.254 109 Y CB -0.229 37.987 38.460 -0.406 0.000 1.000 109 Y HN 0.235 nan 8.280 nan 0.000 0.554 110 D N 0.291 120.371 120.400 -0.534 0.000 2.558 110 D HA 0.054 4.696 4.640 0.004 0.000 0.221 110 D C 1.121 177.271 176.300 -0.249 0.000 1.143 110 D CA 0.168 53.896 54.000 -0.454 0.000 1.010 110 D CB 0.204 40.630 40.800 -0.623 0.000 1.068 110 D HN 0.002 nan 8.370 nan 0.000 0.511 111 V N 2.338 122.142 119.914 -0.183 0.000 2.252 111 V HA -0.252 3.871 4.120 0.004 0.000 0.249 111 V C 1.782 177.846 176.094 -0.050 0.000 1.056 111 V CA 1.773 64.021 62.300 -0.088 0.000 1.022 111 V CB -0.306 31.480 31.823 -0.061 0.000 0.641 111 V HN 0.451 nan 8.190 nan 0.000 0.445 112 D N -0.031 120.334 120.400 -0.057 0.000 2.310 112 D HA 0.028 4.671 4.640 0.004 0.000 0.212 112 D C 1.859 178.139 176.300 -0.033 0.000 0.965 112 D CA 1.247 55.226 54.000 -0.035 0.000 0.879 112 D CB -0.234 40.548 40.800 -0.031 0.000 0.921 112 D HN 0.603 nan 8.370 nan 0.000 0.510 113 G N 1.712 110.479 108.800 -0.055 0.000 2.168 113 G HA2 -0.372 3.590 3.960 0.004 0.000 0.257 113 G HA3 -0.372 3.590 3.960 0.004 0.000 0.257 113 G C 0.758 175.656 174.900 -0.004 0.000 0.997 113 G CA 0.827 45.905 45.100 -0.036 0.000 0.708 113 G HN 0.497 nan 8.290 nan 0.000 0.520 114 N N -0.504 118.194 118.700 -0.003 0.000 2.461 114 N HA 0.388 5.130 4.740 0.004 0.000 0.188 114 N C 1.753 177.295 175.510 0.052 0.000 1.134 114 N CA 1.246 54.307 53.050 0.019 0.000 0.878 114 N CB 0.119 38.614 38.487 0.012 0.000 0.972 114 N HN 1.529 nan 8.380 nan 0.000 0.456 115 G N -1.377 107.481 108.800 0.097 0.000 2.195 115 G HA2 -0.234 3.728 3.960 0.004 0.000 0.224 115 G HA3 -0.234 3.728 3.960 0.004 0.000 0.224 115 G C 0.148 175.229 174.900 0.302 0.000 0.990 115 G CA 0.394 45.605 45.100 0.186 0.000 0.639 115 G HN 0.881 nan 8.290 nan 0.000 0.514 116 T N -1.651 113.031 114.554 0.213 0.000 2.838 116 T HA 0.784 5.137 4.350 0.004 0.000 0.292 116 T C -0.522 174.209 174.700 0.051 0.000 1.113 116 T CA -0.825 61.419 62.100 0.239 0.000 1.008 116 T CB 2.625 71.574 68.868 0.135 0.000 1.259 116 T HN 0.569 nan 8.240 nan 0.000 0.520 117 I N 2.172 122.778 120.570 0.060 0.000 2.474 117 I HA 0.515 4.688 4.170 0.004 0.000 0.294 117 I C 0.443 176.665 176.117 0.175 0.000 1.005 117 I CA -0.708 60.587 61.300 -0.009 0.000 1.113 117 I CB 2.178 40.130 38.000 -0.081 0.000 1.289 117 I HN 0.968 nan 8.210 nan 0.000 0.436 118 S N 4.673 120.390 115.700 0.028 0.000 2.718 118 S HA 0.396 4.869 4.470 0.004 0.000 0.300 118 S C 0.692 174.982 174.600 -0.518 0.000 1.117 118 S CA -0.755 57.407 58.200 -0.064 0.000 1.002 118 S CB 1.999 65.152 63.200 -0.077 0.000 1.092 118 S HN 0.722 nan 8.310 nan 0.000 0.542 119 K N 0.826 120.629 120.400 -0.995 0.000 2.155 119 K HA -0.057 4.266 4.320 0.004 0.000 0.203 119 K C 1.584 177.839 176.600 -0.575 0.000 1.052 119 K CA 1.339 56.831 56.287 -1.326 0.000 0.948 119 K CB -0.476 31.110 32.500 -1.522 0.000 0.728 119 K HN 0.739 nan 8.250 nan 0.000 0.448 120 N N 0.359 118.839 118.700 -0.366 0.000 2.188 120 N HA -0.135 4.607 4.740 0.004 0.000 0.184 120 N C 1.351 176.763 175.510 -0.164 0.000 1.018 120 N CA 1.141 54.064 53.050 -0.210 0.000 0.858 120 N CB 0.100 38.500 38.487 -0.145 0.000 0.989 120 N HN 0.288 nan 8.380 nan 0.000 0.426 121 E N 0.343 120.444 120.200 -0.165 0.000 2.072 121 E HA -0.126 4.227 4.350 0.004 0.000 0.191 121 E C 2.016 178.573 176.600 -0.072 0.000 0.985 121 E CA 0.755 57.081 56.400 -0.122 0.000 0.801 121 E CB 0.075 29.704 29.700 -0.118 0.000 0.750 121 E HN 0.120 nan 8.360 nan 0.000 0.452 122 V N 1.534 121.423 119.914 -0.042 0.000 2.233 122 V HA -0.272 3.851 4.120 0.004 0.000 0.247 122 V C 2.345 178.483 176.094 0.074 0.000 1.050 122 V CA 1.702 64.080 62.300 0.130 0.000 1.010 122 V CB -0.483 31.370 31.823 0.050 0.000 0.637 122 V HN 0.247 nan 8.190 nan 0.000 0.444 123 L N 0.499 121.699 121.223 -0.039 0.000 2.043 123 L HA -0.216 4.127 4.340 0.004 0.000 0.212 123 L C 2.434 179.292 176.870 -0.020 0.000 1.075 123 L CA 2.552 57.374 54.840 -0.030 0.000 0.752 123 L CB -0.845 41.164 42.059 -0.084 0.000 0.891 123 L HN 0.456 nan 8.230 nan 0.000 0.432 124 E N -0.230 119.934 120.200 -0.061 0.000 2.085 124 E HA -0.221 4.131 4.350 0.004 0.000 0.194 124 E C 2.055 178.572 176.600 -0.139 0.000 0.994 124 E CA 1.873 58.225 56.400 -0.080 0.000 0.801 124 E CB -0.296 29.340 29.700 -0.107 0.000 0.743 124 E HN 0.503 nan 8.360 nan 0.000 0.453 125 I N 0.291 120.733 120.570 -0.213 0.000 2.252 125 I HA -0.096 4.076 4.170 0.004 0.000 0.245 125 I C 1.247 177.374 176.117 0.017 0.000 1.102 125 I CA 0.452 61.584 61.300 -0.279 0.000 1.385 125 I CB -1.052 36.633 38.000 -0.526 0.000 1.064 125 I HN -0.039 nan 8.210 nan 0.000 0.414 129 I N -0.236 120.388 120.570 0.091 0.000 2.252 129 I HA -0.176 3.997 4.170 0.004 0.000 0.245 129 I C 2.208 178.231 176.117 -0.156 0.000 1.102 129 I CA 1.666 62.857 61.300 -0.181 0.000 1.385 129 I CB -0.367 37.446 38.000 -0.312 0.000 1.064 129 I HN 0.369 nan 8.210 nan 0.000 0.414 130 F N 1.473 121.417 119.950 -0.011 0.000 2.216 130 F HA -0.130 4.400 4.527 0.005 0.000 0.300 130 F C 1.842 177.641 175.800 -0.001 0.000 1.085 130 F CA 1.215 59.239 58.000 0.040 0.000 1.326 130 F CB -0.274 38.790 39.000 0.106 0.000 1.027 130 F HN -0.113 nan 8.300 nan 0.000 0.497 134 T N -1.215 113.353 114.554 0.024 0.000 2.927 134 T HA 0.573 4.925 4.350 0.004 0.000 0.281 134 T C -2.197 172.534 174.700 0.052 0.000 0.998 134 T CA -1.762 60.366 62.100 0.046 0.000 1.019 134 T CB 1.531 70.425 68.868 0.043 0.000 1.061 134 T HN 0.546 nan 8.240 nan 0.000 0.518 135 P HA -0.027 nan 4.420 nan 0.000 0.219 135 P C 1.306 178.642 177.300 0.060 0.000 1.146 135 P CA 0.736 63.881 63.100 0.075 0.000 0.808 135 P CB 0.146 31.886 31.700 0.067 0.000 0.779 136 E N -0.494 119.733 120.200 0.045 0.000 2.107 136 E HA -0.141 4.211 4.350 0.004 0.000 0.191 136 E C 1.586 178.206 176.600 0.032 0.000 0.982 136 E CA 1.095 57.516 56.400 0.036 0.000 0.809 136 E CB -0.795 28.922 29.700 0.028 0.000 0.756 136 E HN 0.174 nan 8.360 nan 0.000 0.459 137 D N -0.547 119.868 120.400 0.025 0.000 2.144 137 D HA -0.125 4.518 4.640 0.004 0.000 0.199 137 D C 1.920 178.233 176.300 0.022 0.000 0.984 137 D CA 0.916 54.924 54.000 0.013 0.000 0.834 137 D CB -0.212 40.581 40.800 -0.012 0.000 0.955 137 D HN 0.090 nan 8.370 nan 0.000 0.465 138 V N 1.428 121.365 119.914 0.038 0.000 2.490 138 V HA -0.182 3.940 4.120 0.004 0.000 0.250 138 V C 2.293 178.439 176.094 0.086 0.000 1.061 138 V CA 1.197 63.545 62.300 0.081 0.000 1.064 138 V CB -0.344 31.582 31.823 0.171 0.000 0.670 138 V HN 0.111 nan 8.190 nan 0.000 0.461 139 K N -0.205 120.234 120.400 0.066 0.000 2.281 139 K HA -0.091 4.232 4.320 0.004 0.000 0.203 139 K C 1.791 178.419 176.600 0.045 0.000 1.046 139 K CA 1.007 57.327 56.287 0.055 0.000 0.938 139 K CB -0.356 32.170 32.500 0.043 0.000 0.737 139 K HN 0.315 nan 8.250 nan 0.000 0.458 140 L N 0.468 121.716 121.223 0.041 0.000 2.492 140 L HA 0.089 4.431 4.340 0.004 0.000 0.223 140 L C 0.853 177.744 176.870 0.035 0.000 1.132 140 L CA 0.606 55.466 54.840 0.034 0.000 0.850 140 L CB -0.343 41.733 42.059 0.028 0.000 0.966 140 L HN -0.002 nan 8.230 nan 0.000 0.454 141 L N -0.051 121.199 121.223 0.045 0.000 2.439 141 L HA 0.267 4.609 4.340 0.004 0.000 0.261 141 L C -1.809 175.080 176.870 0.033 0.000 1.153 141 L CA -2.055 52.808 54.840 0.039 0.000 0.808 141 L CB -0.263 41.828 42.059 0.053 0.000 1.126 141 L HN -0.127 nan 8.230 nan 0.000 0.460 142 P HA -0.033 nan 4.420 nan 0.000 0.265 142 P C -0.147 177.168 177.300 0.025 0.000 1.187 142 P CA 0.137 63.245 63.100 0.013 0.000 0.766 142 P CB 0.516 32.214 31.700 -0.005 0.000 0.820 143 D N 1.302 121.718 120.400 0.027 0.000 2.265 143 D HA -0.175 4.467 4.640 0.004 0.000 0.208 143 D C 1.090 177.410 176.300 0.032 0.000 0.977 143 D CA 1.182 55.202 54.000 0.033 0.000 0.871 143 D CB -0.082 40.735 40.800 0.027 0.000 0.925 143 D HN 0.459 nan 8.370 nan 0.000 0.485 144 D N -0.672 119.744 120.400 0.026 0.000 2.339 144 D HA -0.041 4.602 4.640 0.004 0.000 0.217 144 D C 0.607 176.920 176.300 0.022 0.000 1.050 144 D CA 0.305 54.321 54.000 0.027 0.000 0.856 144 D CB -0.122 40.697 40.800 0.032 0.000 0.922 144 D HN 0.312 nan 8.370 nan 0.000 0.518 145 E N 0.011 120.223 120.200 0.020 0.000 2.601 145 E HA 0.005 4.358 4.350 0.004 0.000 0.219 145 E C 0.440 177.094 176.600 0.090 0.000 0.964 145 E CA -0.105 56.298 56.400 0.005 0.000 1.050 145 E CB 0.112 29.777 29.700 -0.058 0.000 1.068 145 E HN 0.189 nan 8.360 nan 0.000 0.496 146 N N 1.513 120.287 118.700 0.123 0.000 2.421 146 N HA -0.063 4.680 4.740 0.004 0.000 0.201 146 N C -0.032 175.642 175.510 0.274 0.000 1.198 146 N CA 0.346 53.541 53.050 0.243 0.000 0.838 146 N CB 0.136 38.719 38.487 0.161 0.000 1.011 146 N HN 0.015 nan 8.380 nan 0.000 0.463 147 T N -5.707 108.883 114.554 0.061 0.000 2.868 147 T HA 0.425 4.777 4.350 0.004 0.000 0.306 147 T C -2.490 171.899 174.700 -0.518 0.000 1.224 147 T CA -1.654 60.228 62.100 -0.363 0.000 1.012 147 T CB 2.242 70.989 68.868 -0.202 0.000 1.221 147 T HN -0.364 nan 8.240 nan 0.000 0.499 148 P HA -0.076 nan 4.420 nan 0.000 0.215 148 P C 1.155 178.355 177.300 -0.168 0.000 1.157 148 P CA 1.300 64.149 63.100 -0.418 0.000 0.874 148 P CB 0.092 31.574 31.700 -0.362 0.000 0.790 149 E N -0.162 119.939 120.200 -0.165 0.000 2.058 149 E HA -0.179 4.174 4.350 0.004 0.000 0.194 149 E C 1.890 178.462 176.600 -0.048 0.000 0.997 149 E CA 1.388 57.734 56.400 -0.089 0.000 0.801 149 E CB -0.666 28.984 29.700 -0.082 0.000 0.746 149 E HN 0.285 nan 8.360 nan 0.000 0.450 150 K N 0.190 120.559 120.400 -0.051 0.000 2.001 150 K HA -0.027 4.296 4.320 0.004 0.000 0.208 150 K C 2.288 178.895 176.600 0.011 0.000 1.048 150 K CA 0.904 57.187 56.287 -0.008 0.000 0.932 150 K CB -0.115 32.384 32.500 -0.002 0.000 0.715 150 K HN -0.018 nan 8.250 nan 0.000 0.437 151 R N 0.483 120.985 120.500 0.003 0.000 2.094 151 R HA -0.154 4.188 4.340 0.004 0.000 0.239 151 R C 2.400 178.729 176.300 0.048 0.000 1.137 151 R CA 1.632 57.733 56.100 0.002 0.000 0.943 151 R CB -0.533 29.763 30.300 -0.007 0.000 0.850 151 R HN 0.228 nan 8.270 nan 0.000 0.433 152 A N 1.089 123.943 122.820 0.055 0.000 1.933 152 A HA -0.173 4.149 4.320 0.004 0.000 0.218 152 A C 2.026 179.684 177.584 0.125 0.000 1.175 152 A CA 1.251 53.337 52.037 0.081 0.000 0.628 152 A CB -0.299 18.705 19.000 0.007 0.000 0.814 152 A HN 0.209 nan 8.150 nan 0.000 0.444 153 E N -0.123 120.132 120.200 0.092 0.000 2.051 153 E HA -0.198 4.155 4.350 0.004 0.000 0.192 153 E C 2.030 178.753 176.600 0.206 0.000 0.991 153 E CA 1.472 57.953 56.400 0.135 0.000 0.799 153 E CB -0.284 29.464 29.700 0.080 0.000 0.748 153 E HN 0.713 nan 8.360 nan 0.000 0.449 154 K N 0.458 120.956 120.400 0.163 0.000 2.057 154 K HA -0.091 4.231 4.320 0.004 0.000 0.207 154 K C 2.311 179.079 176.600 0.280 0.000 1.049 154 K CA 0.965 57.378 56.287 0.209 0.000 0.931 154 K CB -0.159 32.415 32.500 0.124 0.000 0.714 154 K HN 0.041 nan 8.250 nan 0.000 0.440 155 I N -0.181 120.518 120.570 0.216 0.000 2.286 155 I HA -0.294 3.878 4.170 0.004 0.000 0.248 155 I C 2.271 178.662 176.117 0.457 0.000 1.115 155 I CA 1.145 62.590 61.300 0.242 0.000 1.392 155 I CB -0.260 37.898 38.000 0.263 0.000 1.065 155 I HN 0.454 nan 8.210 nan 0.000 0.418 156 W N 2.128 123.545 121.300 0.195 0.000 2.388 156 W HA -0.229 4.434 4.660 0.004 0.000 0.294 156 W C 2.667 179.293 176.519 0.178 0.000 1.212 156 W CA 1.244 58.711 57.345 0.204 0.000 1.271 156 W CB 0.069 29.603 29.460 0.123 0.000 1.126 156 W HN 0.132 nan 8.180 nan 0.000 0.535 157 K N -0.347 120.223 120.400 0.283 0.000 2.057 157 K HA -0.259 4.063 4.320 0.004 0.000 0.207 157 K C 1.737 178.328 176.600 -0.015 0.000 1.049 157 K CA 1.710 58.056 56.287 0.099 0.000 0.931 157 K CB -0.925 31.626 32.500 0.085 0.000 0.714 157 K HN 0.050 nan 8.250 nan 0.000 0.440 158 Y N -0.248 120.015 120.300 -0.062 0.000 2.293 158 Y HA -0.069 4.483 4.550 0.004 0.000 0.291 158 Y C 1.499 177.269 175.900 -0.217 0.000 1.137 158 Y CA 1.188 59.183 58.100 -0.174 0.000 1.202 158 Y CB -0.049 38.248 38.460 -0.273 0.000 0.990 158 Y HN 0.016 nan 8.280 nan 0.000 0.537 159 F N -0.406 119.522 119.950 -0.036 0.000 2.804 159 F HA 0.169 4.699 4.527 0.004 0.000 0.303 159 F C 1.741 177.380 175.800 -0.268 0.000 1.154 159 F CA 0.391 58.281 58.000 -0.183 0.000 1.401 159 F CB -0.254 38.561 39.000 -0.308 0.000 1.106 159 F HN 0.108 nan 8.300 nan 0.000 0.568 160 G N 1.252 110.006 108.800 -0.077 0.000 2.283 160 G HA2 -0.293 3.670 3.960 0.004 0.000 0.280 160 G HA3 -0.293 3.670 3.960 0.004 0.000 0.280 160 G C 0.110 174.903 174.900 -0.179 0.000 1.029 160 G CA -0.022 45.007 45.100 -0.118 0.000 0.840 160 G HN 0.162 nan 8.290 nan 0.000 0.505 161 K N -0.154 120.037 120.400 -0.348 0.000 2.156 161 K HA 0.359 4.682 4.320 0.004 0.000 0.254 161 K C 0.420 176.926 176.600 -0.157 0.000 0.950 161 K CA -0.779 55.246 56.287 -0.436 0.000 0.849 161 K CB 1.249 33.096 32.500 -1.088 0.000 1.100 161 K HN 0.357 nan 8.250 nan 0.000 0.434 162 N N 0.695 119.422 118.700 0.044 0.000 2.495 162 N HA 0.052 4.795 4.740 0.004 0.000 0.280 162 N C 0.306 176.057 175.510 0.403 0.000 1.168 162 N CA -0.558 52.600 53.050 0.180 0.000 0.978 162 N CB 0.711 39.261 38.487 0.105 0.000 1.191 162 N HN 0.348 nan 8.380 nan 0.000 0.497 163 D N 0.423 121.025 120.400 0.337 0.000 2.220 163 D HA -0.178 4.465 4.640 0.004 0.000 0.198 163 D C 0.035 176.448 176.300 0.190 0.000 1.001 163 D CA 1.662 55.807 54.000 0.242 0.000 0.875 163 D CB -0.105 40.753 40.800 0.097 0.000 0.921 163 D HN 0.552 nan 8.370 nan 0.000 0.454 164 D N -0.034 120.474 120.400 0.180 0.000 2.424 164 D HA 0.064 4.706 4.640 0.004 0.000 0.220 164 D C -0.396 176.003 176.300 0.166 0.000 1.150 164 D CA -0.159 53.919 54.000 0.130 0.000 0.831 164 D CB 0.527 41.371 40.800 0.075 0.000 0.981 164 D HN 0.061 nan 8.370 nan 0.000 0.500 165 D N 0.770 121.327 120.400 0.263 0.000 2.294 165 D HA 0.206 4.849 4.640 0.004 0.000 0.250 165 D C 0.372 176.852 176.300 0.301 0.000 1.058 165 D CA -0.167 53.957 54.000 0.207 0.000 0.950 165 D CB 1.223 42.098 40.800 0.126 0.000 1.158 165 D HN -0.185 nan 8.370 nan 0.000 0.453 166 K N 0.812 121.322 120.400 0.182 0.000 2.156 166 K HA 0.479 4.801 4.320 0.004 0.000 0.250 166 K C -0.509 176.158 176.600 0.111 0.000 0.955 166 K CA -0.964 55.441 56.287 0.197 0.000 0.855 166 K CB 1.825 34.396 32.500 0.119 0.000 1.101 166 K HN 0.235 nan 8.250 nan 0.000 0.434 167 L N 1.375 122.674 121.223 0.126 0.000 2.296 167 L HA 0.351 4.693 4.340 0.004 0.000 0.286 167 L C 0.017 176.938 176.870 0.085 0.000 1.023 167 L CA -0.023 54.804 54.840 -0.021 0.000 0.812 167 L CB 1.453 43.406 42.059 -0.176 0.000 1.223 167 L HN 0.794 nan 8.230 nan 0.000 0.421 168 T N -0.168 114.409 114.554 0.039 0.000 2.902 168 T HA 0.284 4.637 4.350 0.004 0.000 0.280 168 T C 0.815 175.502 174.700 -0.022 0.000 0.992 168 T CA -0.111 62.008 62.100 0.033 0.000 1.015 168 T CB 1.067 69.920 68.868 -0.025 0.000 1.044 168 T HN 0.766 nan 8.240 nan 0.000 0.520 169 E N 0.476 120.467 120.200 -0.349 0.000 2.077 169 E HA -0.181 4.172 4.350 0.004 0.000 0.193 169 E C 2.070 178.555 176.600 -0.192 0.000 0.989 169 E CA 1.214 57.182 56.400 -0.720 0.000 0.800 169 E CB -0.090 28.897 29.700 -1.189 0.000 0.746 169 E HN 0.763 nan 8.360 nan 0.000 0.452 170 K N 0.510 120.829 120.400 -0.136 0.000 2.063 170 K HA -0.220 4.102 4.320 0.004 0.000 0.208 170 K C 1.894 178.500 176.600 0.011 0.000 1.048 170 K CA 1.905 58.163 56.287 -0.048 0.000 0.928 170 K CB 0.030 32.502 32.500 -0.046 0.000 0.713 170 K HN 0.181 nan 8.250 nan 0.000 0.442 171 E N -0.452 119.755 120.200 0.013 0.000 2.106 171 E HA -0.190 4.162 4.350 0.004 0.000 0.192 171 E C 1.852 178.517 176.600 0.110 0.000 0.984 171 E CA 1.071 57.493 56.400 0.037 0.000 0.806 171 E CB -0.205 29.482 29.700 -0.023 0.000 0.750 171 E HN 0.317 nan 8.360 nan 0.000 0.458 172 F N 1.703 121.615 119.950 -0.063 0.000 2.095 172 F HA -0.202 4.327 4.527 0.003 0.000 0.298 172 F C 2.015 177.920 175.800 0.175 0.000 1.104 172 F CA 1.406 59.415 58.000 0.016 0.000 1.232 172 F CB -0.112 38.944 39.000 0.094 0.000 0.987 172 F HN -0.109 nan 8.300 nan 0.000 0.475 173 I N 0.311 120.992 120.570 0.185 0.000 2.142 173 I HA -0.297 3.876 4.170 0.004 0.000 0.240 173 I C 2.342 178.472 176.117 0.022 0.000 1.078 173 I CA 1.838 63.187 61.300 0.082 0.000 1.343 173 I CB -0.680 37.376 38.000 0.093 0.000 1.046 173 I HN 0.193 nan 8.210 nan 0.000 0.405 174 E N 0.829 121.055 120.200 0.043 0.000 2.058 174 E HA -0.205 4.148 4.350 0.004 0.000 0.194 174 E C 2.277 178.890 176.600 0.020 0.000 0.997 174 E CA 1.373 57.790 56.400 0.028 0.000 0.801 174 E CB -0.441 29.278 29.700 0.031 0.000 0.746 174 E HN 0.630 nan 8.360 nan 0.000 0.450 175 G N 1.223 110.070 108.800 0.078 0.000 2.421 175 G HA2 -0.330 3.633 3.960 0.004 0.000 0.216 175 G HA3 -0.330 3.633 3.960 0.004 0.000 0.216 175 G C 1.833 176.665 174.900 -0.114 0.000 1.171 175 G CA 1.727 46.848 45.100 0.034 0.000 0.775 175 G HN 0.416 nan 8.290 nan 0.000 0.543 176 T N -0.325 114.142 114.554 -0.145 0.000 2.833 176 T HA 0.054 4.406 4.350 0.004 0.000 0.269 176 T C 2.400 177.030 174.700 -0.117 0.000 1.054 176 T CA 1.103 63.078 62.100 -0.207 0.000 1.135 176 T CB -0.209 68.477 68.868 -0.303 0.000 0.869 176 T HN 0.195 nan 8.240 nan 0.000 0.466 177 L N 0.592 121.773 121.223 -0.069 0.000 2.068 177 L HA 0.218 4.560 4.340 0.004 0.000 0.204 177 L C 3.356 180.204 176.870 -0.037 0.000 1.076 177 L CA 1.008 55.826 54.840 -0.037 0.000 0.753 177 L CB -0.767 41.283 42.059 -0.014 0.000 0.910 177 L HN 0.355 nan 8.230 nan 0.000 0.439 178 A N -0.416 122.382 122.820 -0.037 0.000 1.898 178 A HA -0.142 4.181 4.320 0.004 0.000 0.216 178 A C 1.203 178.763 177.584 -0.040 0.000 1.181 178 A CA 1.279 53.297 52.037 -0.032 0.000 0.620 178 A CB -0.349 18.636 19.000 -0.025 0.000 0.819 178 A HN 0.391 nan 8.150 nan 0.000 0.442 179 N N -0.396 118.265 118.700 -0.065 0.000 2.479 179 N HA 0.147 4.890 4.740 0.004 0.000 0.261 179 N C 0.483 175.939 175.510 -0.091 0.000 0.979 179 N CA -0.376 52.637 53.050 -0.061 0.000 0.930 179 N CB 1.341 39.805 38.487 -0.039 0.000 1.172 179 N HN 0.168 nan 8.380 nan 0.000 0.499 180 K N 2.292 122.652 120.400 -0.066 0.000 2.152 180 K HA -0.160 4.163 4.320 0.004 0.000 0.206 180 K C 0.702 177.232 176.600 -0.117 0.000 1.048 180 K CA 1.307 57.549 56.287 -0.074 0.000 0.933 180 K CB 0.309 32.782 32.500 -0.045 0.000 0.721 180 K HN 0.506 nan 8.250 nan 0.000 0.447 181 E N 0.971 121.088 120.200 -0.137 0.000 2.118 181 E HA -0.118 4.234 4.350 0.004 0.000 0.195 181 E C 1.894 178.268 176.600 -0.377 0.000 0.992 181 E CA 1.087 57.339 56.400 -0.247 0.000 0.804 181 E CB -0.138 29.411 29.700 -0.250 0.000 0.741 181 E HN 0.366 nan 8.360 nan 0.000 0.458 182 I N -0.308 120.045 120.570 -0.361 0.000 2.252 182 I HA -0.223 3.949 4.170 0.004 0.000 0.245 182 I C 2.212 178.135 176.117 -0.323 0.000 1.102 182 I CA 0.496 61.520 61.300 -0.460 0.000 1.385 182 I CB -0.268 37.381 38.000 -0.584 0.000 1.064 182 I HN 0.194 nan 8.210 nan 0.000 0.414 183 L N 1.293 122.381 121.223 -0.224 0.000 1.989 183 L HA -0.232 4.110 4.340 0.004 0.000 0.211 183 L C 2.690 179.518 176.870 -0.070 0.000 1.071 183 L CA 1.863 56.625 54.840 -0.130 0.000 0.749 183 L CB -0.761 41.250 42.059 -0.080 0.000 0.890 183 L HN 0.110 nan 8.230 nan 0.000 0.431 184 R N -0.697 119.752 120.500 -0.084 0.000 2.096 184 R HA -0.208 4.135 4.340 0.004 0.000 0.240 184 R C 2.348 178.622 176.300 -0.043 0.000 1.139 184 R CA 2.256 58.328 56.100 -0.047 0.000 0.952 184 R CB -0.488 29.766 30.300 -0.076 0.000 0.854 184 R HN 0.470 nan 8.270 nan 0.000 0.436 185 L N 0.371 121.512 121.223 -0.136 0.000 2.046 185 L HA -0.209 4.134 4.340 0.004 0.000 0.208 185 L C 2.493 179.359 176.870 -0.007 0.000 1.077 185 L CA 0.826 55.583 54.840 -0.139 0.000 0.747 185 L CB -0.339 41.569 42.059 -0.252 0.000 0.896 185 L HN 0.276 nan 8.230 nan 0.000 0.432 186 I N 0.135 120.705 120.570 0.001 0.000 2.142 186 I HA -0.238 3.935 4.170 0.004 0.000 0.240 186 I C 1.622 177.918 176.117 0.298 0.000 1.078 186 I CA 1.250 62.614 61.300 0.106 0.000 1.343 186 I CB -0.854 37.163 38.000 0.030 0.000 1.046 186 I HN 0.482 nan 8.210 nan 0.000 0.405 187 Q N 1.275 121.221 119.800 0.242 0.000 3.006 187 Q HA 0.077 4.419 4.340 0.004 0.000 0.260 187 Q C -0.065 176.129 176.000 0.323 0.000 1.356 187 Q CA -0.169 55.819 55.803 0.308 0.000 1.070 187 Q CB -0.857 28.034 28.738 0.256 0.000 1.507 187 Q HN 0.384 nan 8.270 nan 0.000 0.568 188 F N 3.202 123.251 119.950 0.164 0.000 2.516 188 F HA 0.018 4.548 4.527 0.004 0.000 0.351 188 F C -0.241 175.596 175.800 0.061 0.000 1.208 188 F CA -0.136 57.920 58.000 0.094 0.000 1.073 188 F CB 0.494 39.562 39.000 0.113 0.000 1.203 188 F HN 0.468 nan 8.300 nan 0.000 0.602 189 E N 6.435 126.778 120.200 0.238 0.000 3.293 189 E HA 0.142 4.494 4.350 0.004 0.000 0.174 189 E C -2.509 174.120 176.600 0.047 0.000 0.958 189 E CA -0.842 55.575 56.400 0.028 0.000 1.352 189 E CB 0.388 30.143 29.700 0.092 0.000 1.066 189 E HN 0.465 nan 8.360 nan 0.000 0.448 190 P HA 0.148 nan 4.420 nan 0.000 0.214 190 P C -0.294 177.023 177.300 0.028 0.000 1.849 190 P CA -0.340 62.813 63.100 0.088 0.000 1.022 190 P CB 0.062 31.846 31.700 0.139 0.000 1.912 191 Q N 2.613 122.398 119.800 -0.026 0.000 2.815 191 Q HA 0.050 4.392 4.340 0.004 0.000 0.235 191 Q C 0.613 176.604 176.000 -0.014 0.000 1.354 191 Q CA 0.116 55.890 55.803 -0.049 0.000 0.953 191 Q CB 0.421 29.133 28.738 -0.043 0.000 1.613 191 Q HN 0.416 nan 8.270 nan 0.000 0.572 192 K N -1.694 118.703 120.400 -0.006 0.000 3.542 192 K HA -0.121 4.201 4.320 0.004 0.000 0.243 192 K C -0.880 175.727 176.600 0.010 0.000 1.108 192 K CA 0.914 57.203 56.287 0.003 0.000 0.988 192 K CB -1.143 31.357 32.500 -0.001 0.000 1.367 192 K HN 0.285 nan 8.250 nan 0.000 0.583 193 V N 0.907 120.831 119.914 0.016 0.000 3.093 193 V HA 0.804 4.927 4.120 0.004 0.000 0.320 193 V C -1.102 175.012 176.094 0.033 0.000 1.093 193 V CA -0.591 61.721 62.300 0.021 0.000 1.016 193 V CB 1.862 33.697 31.823 0.020 0.000 1.096 193 V HN 0.187 nan 8.190 nan 0.000 0.452 194 K N 3.122 123.539 120.400 0.029 0.000 2.652 194 K HA 0.326 4.649 4.320 0.004 0.000 0.249 194 K C -0.511 176.102 176.600 0.021 0.000 0.986 194 K CA -0.523 55.782 56.287 0.029 0.000 0.867 194 K CB 1.788 34.302 32.500 0.023 0.000 1.201 194 K HN 0.912 nan 8.250 nan 0.000 0.450 195 E N 2.707 122.921 120.200 0.023 0.000 4.367 195 E HA 0.326 4.679 4.350 0.004 0.000 0.345 195 E C 0.021 176.623 176.600 0.003 0.000 1.312 195 E CA -0.398 56.011 56.400 0.015 0.000 2.005 195 E CB 0.612 30.325 29.700 0.021 0.000 1.642 195 E HN 0.467 nan 8.360 nan 0.000 0.783 196 K N 0.000 120.398 120.400 -0.004 0.000 2.780 196 K HA 0.000 4.323 4.320 0.004 0.000 0.191 196 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 196 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 196 K HN 0.000 nan 8.250 nan 0.000 0.543