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 2vlx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.855 174.900 -0.075 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 L N 1.307 122.447 121.223 -0.137 0.000 2.334 2 L HA 0.642 4.984 4.340 0.003 0.000 0.275 2 L C 1.264 178.039 176.870 -0.158 0.000 1.036 2 L CA -0.457 54.156 54.840 -0.378 0.000 0.807 2 L CB 1.728 43.076 42.059 -1.184 0.000 1.231 2 L HN 0.818 nan 8.230 nan 0.000 0.438 3 S N -0.232 115.390 115.700 -0.130 0.000 2.608 3 S HA 0.144 4.616 4.470 0.003 0.000 0.261 3 S C 0.620 175.276 174.600 0.093 0.000 1.314 3 S CA -0.558 57.644 58.200 0.003 0.000 0.992 3 S CB 0.635 63.826 63.200 -0.015 0.000 0.935 3 S HN 0.608 nan 8.310 nan 0.000 0.564 4 D N 1.772 122.261 120.400 0.149 0.000 2.116 4 D HA -0.051 4.591 4.640 0.003 0.000 0.193 4 D C 2.132 178.519 176.300 0.146 0.000 0.998 4 D CA 1.892 56.006 54.000 0.189 0.000 0.836 4 D CB -1.109 39.762 40.800 0.118 0.000 0.951 4 D HN 0.781 nan 8.370 nan 0.000 0.449 5 G N 0.544 109.388 108.800 0.073 0.000 2.418 5 G HA2 -0.267 3.695 3.960 0.003 0.000 0.217 5 G HA3 -0.267 3.695 3.960 0.003 0.000 0.217 5 G C 1.553 176.470 174.900 0.028 0.000 1.158 5 G CA 0.683 45.811 45.100 0.046 0.000 0.771 5 G HN 0.307 nan 8.290 nan 0.000 0.545 6 E N -0.392 119.788 120.200 -0.032 0.000 2.047 6 E HA -0.130 4.222 4.350 0.003 0.000 0.191 6 E C 2.209 178.751 176.600 -0.097 0.000 0.987 6 E CA 0.798 57.125 56.400 -0.121 0.000 0.799 6 E CB -0.220 29.327 29.700 -0.254 0.000 0.752 6 E HN 0.708 nan 8.360 nan 0.000 0.449 7 W N 1.517 122.824 121.300 0.012 0.000 2.342 7 W HA -0.199 4.463 4.660 0.003 0.000 0.297 7 W C 2.592 179.120 176.519 0.015 0.000 1.213 7 W CA 0.924 58.274 57.345 0.010 0.000 1.251 7 W CB -0.054 29.410 29.460 0.006 0.000 1.136 7 W HN 0.179 nan 8.180 nan 0.000 0.526 8 Q N 0.075 120.019 119.800 0.239 0.000 2.084 8 Q HA -0.262 4.080 4.340 0.003 0.000 0.202 8 Q C 2.279 178.351 176.000 0.121 0.000 0.978 8 Q CA 1.380 57.275 55.803 0.152 0.000 0.844 8 Q CB -0.169 28.632 28.738 0.105 0.000 0.898 8 Q HN 0.233 nan 8.270 nan 0.000 0.426 9 Q N -0.348 119.508 119.800 0.093 0.000 2.084 9 Q HA -0.127 4.216 4.340 0.003 0.000 0.202 9 Q C 2.270 178.338 176.000 0.113 0.000 0.978 9 Q CA 1.329 57.179 55.803 0.080 0.000 0.844 9 Q CB -0.393 28.370 28.738 0.043 0.000 0.898 9 Q HN 0.304 nan 8.270 nan 0.000 0.426 10 V N 1.418 121.407 119.914 0.125 0.000 2.287 10 V HA -0.258 3.864 4.120 0.003 0.000 0.248 10 V C 2.396 178.611 176.094 0.202 0.000 1.053 10 V CA 1.614 64.012 62.300 0.163 0.000 1.027 10 V CB -0.610 31.330 31.823 0.195 0.000 0.646 10 V HN 0.286 nan 8.190 nan 0.000 0.447 11 L N -0.091 121.253 121.223 0.201 0.000 2.313 11 L HA -0.080 4.262 4.340 0.003 0.000 0.214 11 L C 2.301 179.269 176.870 0.162 0.000 1.119 11 L CA 1.320 56.273 54.840 0.188 0.000 0.809 11 L CB -0.655 41.487 42.059 0.139 0.000 0.933 11 L HN 0.421 nan 8.230 nan 0.000 0.449 12 N N 0.118 118.889 118.700 0.118 0.000 2.106 12 N HA -0.144 4.598 4.740 0.003 0.000 0.188 12 N C 1.777 177.307 175.510 0.034 0.000 1.029 12 N CA 1.030 54.121 53.050 0.068 0.000 0.848 12 N CB 0.011 38.532 38.487 0.056 0.000 1.007 12 N HN -0.039 nan 8.380 nan 0.000 0.423 13 V N 0.005 119.952 119.914 0.055 0.000 2.332 13 V HA -0.222 3.900 4.120 0.003 0.000 0.248 13 V C 1.970 178.020 176.094 -0.073 0.000 1.055 13 V CA 1.539 63.819 62.300 -0.035 0.000 1.038 13 V CB -0.720 31.119 31.823 0.028 0.000 0.651 13 V HN 0.540 nan 8.190 nan 0.000 0.450 14 W N 1.011 122.234 121.300 -0.128 0.000 2.374 14 W HA -0.137 4.527 4.660 0.006 0.000 0.288 14 W C 2.160 178.584 176.519 -0.157 0.000 1.218 14 W CA 1.387 58.645 57.345 -0.146 0.000 1.245 14 W CB -0.350 29.061 29.460 -0.082 0.000 1.126 14 W HN 0.397 nan 8.180 nan 0.000 0.545 15 G N 0.889 109.657 108.800 -0.055 0.000 2.450 15 G HA2 -0.307 3.655 3.960 0.003 0.000 0.220 15 G HA3 -0.307 3.655 3.960 0.003 0.000 0.220 15 G C 1.557 176.309 174.900 -0.246 0.000 1.130 15 G CA 1.008 46.035 45.100 -0.122 0.000 0.760 15 G HN 0.262 nan 8.290 nan 0.000 0.557 16 K N -0.045 120.165 120.400 -0.317 0.000 2.057 16 K HA 0.009 4.331 4.320 0.003 0.000 0.206 16 K C 2.538 178.819 176.600 -0.531 0.000 1.050 16 K CA 1.016 57.079 56.287 -0.373 0.000 0.935 16 K CB -0.279 31.857 32.500 -0.606 0.000 0.715 16 K HN 0.214 nan 8.250 nan 0.000 0.439 17 V N 2.072 121.458 119.914 -0.881 0.000 2.343 17 V HA -0.224 3.898 4.120 0.003 0.000 0.247 17 V C 1.875 177.427 176.094 -0.903 0.000 1.051 17 V CA 1.768 63.249 62.300 -1.365 0.000 1.036 17 V CB -0.459 30.355 31.823 -1.681 0.000 0.654 17 V HN 0.328 nan 8.190 nan 0.000 0.451 18 E N 0.235 120.011 120.200 -0.706 0.000 2.338 18 E HA -0.123 4.229 4.350 0.003 0.000 0.197 18 E C 2.197 178.670 176.600 -0.211 0.000 1.007 18 E CA 0.969 57.139 56.400 -0.385 0.000 0.849 18 E CB -0.234 29.321 29.700 -0.242 0.000 0.774 18 E HN 0.627 nan 8.360 nan 0.000 0.506 19 A N 1.169 123.874 122.820 -0.191 0.000 2.066 19 A HA -0.116 4.206 4.320 0.003 0.000 0.218 19 A C 0.966 178.529 177.584 -0.035 0.000 1.157 19 A CA 1.012 53.001 52.037 -0.079 0.000 0.670 19 A CB 0.326 19.302 19.000 -0.039 0.000 0.804 19 A HN 0.096 nan 8.150 nan 0.000 0.453 20 D N -1.609 118.776 120.400 -0.025 0.000 2.823 20 D HA 0.205 4.847 4.640 0.003 0.000 0.255 20 D C 0.325 176.669 176.300 0.072 0.000 1.257 20 D CA -0.434 53.596 54.000 0.050 0.000 0.803 20 D CB -0.343 40.517 40.800 0.099 0.000 1.384 20 D HN 0.127 nan 8.370 nan 0.000 0.541 21 I N 1.300 121.843 120.570 -0.045 0.000 2.252 21 I HA -0.137 4.035 4.170 0.003 0.000 0.245 21 I C 2.021 178.133 176.117 -0.009 0.000 1.102 21 I CA 1.439 62.690 61.300 -0.082 0.000 1.385 21 I CB 0.301 38.242 38.000 -0.098 0.000 1.064 21 I HN 0.373 nan 8.210 nan 0.000 0.414 22 A N 0.329 123.150 122.820 0.002 0.000 1.902 22 A HA -0.120 4.202 4.320 0.003 0.000 0.217 22 A C 2.344 179.924 177.584 -0.006 0.000 1.181 22 A CA 1.692 53.731 52.037 0.003 0.000 0.623 22 A CB -1.528 17.476 19.000 0.006 0.000 0.818 22 A HN 0.501 nan 8.150 nan 0.000 0.443 23 G N -1.269 107.528 108.800 -0.007 0.000 2.418 23 G HA2 -0.214 3.748 3.960 0.003 0.000 0.217 23 G HA3 -0.214 3.748 3.960 0.003 0.000 0.217 23 G C 1.394 176.232 174.900 -0.104 0.000 1.158 23 G CA 1.297 46.359 45.100 -0.064 0.000 0.771 23 G HN 0.676 nan 8.290 nan 0.000 0.545 24 H N 0.130 119.134 119.070 -0.110 0.000 2.353 24 H HA 0.040 4.597 4.556 0.003 0.000 0.300 24 H C 2.832 178.097 175.328 -0.106 0.000 1.090 24 H CA 1.424 57.399 56.048 -0.121 0.000 1.327 24 H CB -0.339 29.318 29.762 -0.176 0.000 1.383 24 H HN 0.352 nan 8.280 nan 0.000 0.508 25 G N -0.059 108.758 108.800 0.027 0.000 2.418 25 G HA2 -0.308 3.654 3.960 0.003 0.000 0.217 25 G HA3 -0.308 3.654 3.960 0.003 0.000 0.217 25 G C 1.567 176.426 174.900 -0.069 0.000 1.158 25 G CA 0.752 45.841 45.100 -0.018 0.000 0.771 25 G HN 0.429 nan 8.290 nan 0.000 0.545 26 Q N 0.237 119.993 119.800 -0.073 0.000 2.030 26 Q HA -0.175 4.167 4.340 0.003 0.000 0.204 26 Q C 2.374 178.292 176.000 -0.138 0.000 0.986 26 Q CA 1.847 57.583 55.803 -0.110 0.000 0.843 26 Q CB -0.227 28.459 28.738 -0.086 0.000 0.904 26 Q HN 0.634 nan 8.270 nan 0.000 0.420 27 E N -0.448 119.683 120.200 -0.116 0.000 2.106 27 E HA -0.141 4.211 4.350 0.003 0.000 0.192 27 E C 2.145 178.686 176.600 -0.099 0.000 0.984 27 E CA 1.175 57.510 56.400 -0.109 0.000 0.806 27 E CB 0.100 29.730 29.700 -0.117 0.000 0.750 27 E HN 0.215 nan 8.360 nan 0.000 0.458 28 V N 1.608 121.471 119.914 -0.084 0.000 2.295 28 V HA -0.267 3.855 4.120 0.003 0.000 0.246 28 V C 2.319 178.300 176.094 -0.188 0.000 1.049 28 V CA 1.550 63.806 62.300 -0.073 0.000 1.024 28 V CB -0.403 31.405 31.823 -0.024 0.000 0.648 28 V HN 0.262 nan 8.190 nan 0.000 0.447 29 L N -0.854 120.187 121.223 -0.303 0.000 2.093 29 L HA -0.151 4.191 4.340 0.003 0.000 0.208 29 L C 2.330 178.739 176.870 -0.768 0.000 1.085 29 L CA 1.528 55.968 54.840 -0.667 0.000 0.755 29 L CB -0.456 41.179 42.059 -0.706 0.000 0.904 29 L HN 0.270 nan 8.230 nan 0.000 0.435 30 I N -0.427 119.908 120.570 -0.392 0.000 2.286 30 I HA -0.283 3.889 4.170 0.003 0.000 0.248 30 I C 2.790 178.811 176.117 -0.161 0.000 1.115 30 I CA 0.911 62.081 61.300 -0.217 0.000 1.392 30 I CB -0.219 37.705 38.000 -0.127 0.000 1.065 30 I HN 0.218 nan 8.210 nan 0.000 0.418 31 R N 1.358 121.766 120.500 -0.153 0.000 2.081 31 R HA -0.196 4.146 4.340 0.003 0.000 0.235 31 R C 2.159 178.401 176.300 -0.096 0.000 1.131 31 R CA 1.583 57.614 56.100 -0.116 0.000 0.960 31 R CB -0.752 29.504 30.300 -0.073 0.000 0.856 31 R HN 0.237 nan 8.270 nan 0.000 0.436 32 L N -0.341 120.809 121.223 -0.122 0.000 1.989 32 L HA -0.088 4.254 4.340 0.003 0.000 0.211 32 L C 1.832 178.753 176.870 0.086 0.000 1.071 32 L CA 1.837 56.667 54.840 -0.016 0.000 0.749 32 L CB -0.661 41.312 42.059 -0.143 0.000 0.890 32 L HN 0.155 nan 8.230 nan 0.000 0.431 33 F N -0.171 119.756 119.950 -0.039 0.000 2.186 33 F HA -0.106 4.424 4.527 0.005 0.000 0.299 33 F C 2.713 178.457 175.800 -0.093 0.000 1.090 33 F CA 1.399 59.360 58.000 -0.065 0.000 1.307 33 F CB -1.930 36.998 39.000 -0.119 0.000 1.019 33 F HN 0.333 nan 8.300 nan 0.000 0.489 34 T N -2.926 111.666 114.554 0.064 0.000 2.896 34 T HA 0.055 4.407 4.350 0.003 0.000 0.263 34 T C 2.334 176.945 174.700 -0.147 0.000 1.050 34 T CA 1.077 63.153 62.100 -0.040 0.000 1.140 34 T CB -0.974 67.858 68.868 -0.060 0.000 0.877 34 T HN 0.230 nan 8.240 nan 0.000 0.457 35 G N 0.475 109.131 108.800 -0.240 0.000 2.464 35 G HA2 0.004 3.966 3.960 0.003 0.000 0.217 35 G HA3 0.004 3.966 3.960 0.003 0.000 0.217 35 G C 0.622 174.986 174.900 -0.892 0.000 1.138 35 G CA 0.109 44.874 45.100 -0.559 0.000 0.793 35 G HN 0.687 nan 8.290 nan 0.000 0.539 36 H N -0.395 118.555 119.070 -0.200 0.000 2.488 36 H HA 0.204 4.761 4.556 0.003 0.000 0.237 36 H C -2.104 173.171 175.328 -0.089 0.000 1.395 36 H CA -1.346 54.556 56.048 -0.243 0.000 1.491 36 H CB 1.824 31.287 29.762 -0.499 0.000 1.567 36 H HN 0.099 nan 8.280 nan 0.000 0.508 37 P HA -0.203 nan 4.420 nan 0.000 0.221 37 P C 1.801 179.124 177.300 0.037 0.000 1.145 37 P CA 1.108 64.219 63.100 0.019 0.000 0.795 37 P CB 0.400 32.094 31.700 -0.010 0.000 0.775 38 E N -0.015 120.217 120.200 0.054 0.000 2.204 38 E HA -0.190 4.162 4.350 0.003 0.000 0.195 38 E C 1.444 178.089 176.600 0.076 0.000 0.990 38 E CA 2.091 58.544 56.400 0.089 0.000 0.821 38 E CB -1.630 28.166 29.700 0.159 0.000 0.750 38 E HN 0.326 nan 8.360 nan 0.000 0.477 39 T N -0.279 114.271 114.554 -0.006 0.000 2.867 39 T HA -0.112 4.240 4.350 0.003 0.000 0.268 39 T C 2.020 176.912 174.700 0.320 0.000 1.057 39 T CA 0.968 63.122 62.100 0.090 0.000 1.136 39 T CB -0.428 68.534 68.868 0.158 0.000 0.874 39 T HN 0.128 nan 8.240 nan 0.000 0.466 40 L N 1.414 122.686 121.223 0.082 0.000 2.131 40 L HA 0.005 4.347 4.340 0.003 0.000 0.210 40 L C 2.358 179.254 176.870 0.044 0.000 1.092 40 L CA 1.715 56.405 54.840 -0.250 0.000 0.759 40 L CB -0.690 41.105 42.059 -0.441 0.000 0.903 40 L HN 0.131 nan 8.230 nan 0.000 0.435 41 E N -0.245 120.008 120.200 0.088 0.000 2.338 41 E HA -0.147 4.206 4.350 0.003 0.000 0.197 41 E C 1.819 178.490 176.600 0.118 0.000 1.007 41 E CA 0.464 56.922 56.400 0.096 0.000 0.849 41 E CB -0.168 29.589 29.700 0.095 0.000 0.774 41 E HN 0.457 nan 8.360 nan 0.000 0.506 42 K N -0.079 120.420 120.400 0.165 0.000 2.432 42 K HA 0.024 4.346 4.320 0.003 0.000 0.196 42 K C 0.113 176.590 176.600 -0.205 0.000 1.038 42 K CA 0.195 56.490 56.287 0.013 0.000 0.986 42 K CB -0.033 32.483 32.500 0.027 0.000 0.782 42 K HN 0.075 nan 8.250 nan 0.000 0.485 43 F N 1.407 121.370 119.950 0.023 0.000 2.311 43 F HA 0.177 4.706 4.527 0.004 0.000 0.371 43 F C 0.979 176.724 175.800 -0.092 0.000 1.083 43 F CA -0.864 57.108 58.000 -0.046 0.000 1.113 43 F CB 1.144 40.175 39.000 0.051 0.000 1.349 43 F HN -0.170 nan 8.300 nan 0.000 0.470 44 D N 1.595 122.008 120.400 0.021 0.000 2.158 44 D HA -0.212 4.430 4.640 0.003 0.000 0.197 44 D C 2.005 178.298 176.300 -0.012 0.000 0.995 44 D CA 1.445 55.448 54.000 0.004 0.000 0.846 44 D CB 0.088 40.876 40.800 -0.020 0.000 0.941 44 D HN 0.560 nan 8.370 nan 0.000 0.456 45 K N -0.548 119.776 120.400 -0.127 0.000 2.487 45 K HA -0.006 4.316 4.320 0.003 0.000 0.192 45 K C 0.624 177.076 176.600 -0.248 0.000 1.027 45 K CA 0.519 56.662 56.287 -0.239 0.000 1.054 45 K CB 0.036 32.285 32.500 -0.419 0.000 0.824 45 K HN 0.027 nan 8.250 nan 0.000 0.510 46 F N 1.108 121.107 119.950 0.081 0.000 2.746 46 F HA 0.360 4.891 4.527 0.005 0.000 0.320 46 F C 1.249 176.893 175.800 -0.259 0.000 1.097 46 F CA -0.864 57.049 58.000 -0.145 0.000 1.195 46 F CB 0.540 39.339 39.000 -0.335 0.000 1.056 46 F HN -0.135 nan 8.300 nan 0.000 0.562 47 K N 0.377 120.813 120.400 0.059 0.000 2.211 47 K HA -0.181 4.141 4.320 0.003 0.000 0.204 47 K C 1.928 178.521 176.600 -0.012 0.000 1.047 47 K CA 1.538 57.828 56.287 0.004 0.000 0.935 47 K CB -0.388 32.140 32.500 0.047 0.000 0.728 47 K HN 0.455 nan 8.250 nan 0.000 0.452 48 H N 0.160 119.242 119.070 0.021 0.000 2.559 48 H HA 0.014 4.573 4.556 0.004 0.000 0.273 48 H C 0.322 175.662 175.328 0.020 0.000 1.000 48 H CA 0.215 56.275 56.048 0.019 0.000 1.195 48 H CB -0.432 29.344 29.762 0.024 0.000 1.368 48 H HN 0.067 nan 8.280 nan 0.000 0.592 49 L N 2.526 123.433 121.223 -0.527 0.000 2.385 49 L HA 0.107 4.449 4.340 0.003 0.000 0.285 49 L C 1.037 177.809 176.870 -0.163 0.000 1.125 49 L CA -0.052 54.577 54.840 -0.352 0.000 0.890 49 L CB 0.741 42.582 42.059 -0.364 0.000 1.251 49 L HN 0.129 nan 8.230 nan 0.000 0.445 50 K N 0.736 121.086 120.400 -0.084 0.000 2.323 50 K HA 0.069 4.391 4.320 0.003 0.000 0.197 50 K C 0.716 177.291 176.600 -0.042 0.000 1.043 50 K CA 0.458 56.716 56.287 -0.048 0.000 0.997 50 K CB 0.385 32.875 32.500 -0.016 0.000 0.807 50 K HN 0.679 nan 8.250 nan 0.000 0.497 51 T N -2.865 111.664 114.554 -0.042 0.000 2.901 51 T HA 0.197 4.549 4.350 0.003 0.000 0.293 51 T C 0.702 175.380 174.700 -0.036 0.000 1.084 51 T CA -0.923 61.157 62.100 -0.032 0.000 1.008 51 T CB 2.408 71.264 68.868 -0.020 0.000 1.170 51 T HN 0.040 nan 8.240 nan 0.000 0.509 52 E N 0.499 120.680 120.200 -0.031 0.000 2.150 52 E HA -0.067 4.285 4.350 0.003 0.000 0.193 52 E C 2.202 178.784 176.600 -0.030 0.000 0.985 52 E CA 1.186 57.567 56.400 -0.031 0.000 0.814 52 E CB -0.467 29.214 29.700 -0.032 0.000 0.752 52 E HN 0.768 nan 8.360 nan 0.000 0.466 53 A N 1.144 123.950 122.820 -0.023 0.000 1.908 53 A HA -0.251 4.071 4.320 0.003 0.000 0.218 53 A C 1.921 179.498 177.584 -0.013 0.000 1.181 53 A CA 1.779 53.806 52.037 -0.017 0.000 0.627 53 A CB -0.530 18.464 19.000 -0.011 0.000 0.818 53 A HN 0.334 nan 8.150 nan 0.000 0.445 54 E N -0.661 119.532 120.200 -0.013 0.000 2.077 54 E HA -0.185 4.167 4.350 0.003 0.000 0.193 54 E C 2.116 178.703 176.600 -0.020 0.000 0.989 54 E CA 1.502 57.899 56.400 -0.005 0.000 0.800 54 E CB -0.286 29.409 29.700 -0.009 0.000 0.746 54 E HN 0.676 nan 8.360 nan 0.000 0.452 55 M N 0.603 120.176 119.600 -0.047 0.000 2.086 55 M HA -0.173 4.309 4.480 0.003 0.000 0.261 55 M C 2.093 178.362 176.300 -0.052 0.000 1.067 55 M CA 1.266 56.528 55.300 -0.064 0.000 1.116 55 M CB -0.140 32.428 32.600 -0.052 0.000 1.348 55 M HN -0.099 nan 8.290 nan 0.000 0.407 56 K N 0.322 120.698 120.400 -0.040 0.000 2.147 56 K HA -0.042 4.280 4.320 0.003 0.000 0.205 56 K C 1.857 178.446 176.600 -0.020 0.000 1.049 56 K CA 1.531 57.796 56.287 -0.037 0.000 0.936 56 K CB -0.410 32.070 32.500 -0.034 0.000 0.722 56 K HN 0.344 nan 8.250 nan 0.000 0.446 57 A N 0.924 123.741 122.820 -0.004 0.000 2.218 57 A HA 0.003 4.325 4.320 0.003 0.000 0.209 57 A C 1.110 178.715 177.584 0.036 0.000 1.168 57 A CA 0.080 52.126 52.037 0.014 0.000 0.804 57 A CB 0.027 19.039 19.000 0.020 0.000 0.834 57 A HN 0.136 nan 8.150 nan 0.000 0.482 58 S N 0.672 116.395 115.700 0.039 0.000 2.405 58 S HA 0.171 4.643 4.470 0.003 0.000 0.291 58 S C 0.836 175.483 174.600 0.079 0.000 1.137 58 S CA -0.489 57.763 58.200 0.086 0.000 1.061 58 S CB 0.153 63.412 63.200 0.099 0.000 1.001 58 S HN 0.405 nan 8.310 nan 0.000 0.507 59 E N 3.762 124.017 120.200 0.090 0.000 2.150 59 E HA -0.118 4.234 4.350 0.003 0.000 0.193 59 E C 1.224 177.899 176.600 0.125 0.000 0.985 59 E CA 0.920 57.370 56.400 0.083 0.000 0.814 59 E CB -0.181 29.560 29.700 0.068 0.000 0.752 59 E HN 0.818 nan 8.360 nan 0.000 0.466 60 D N 0.577 121.088 120.400 0.185 0.000 2.178 60 D HA -0.096 4.546 4.640 0.003 0.000 0.202 60 D C 2.049 178.581 176.300 0.387 0.000 0.974 60 D CA 0.356 54.519 54.000 0.272 0.000 0.841 60 D CB -0.003 40.973 40.800 0.294 0.000 0.953 60 D HN 0.090 nan 8.370 nan 0.000 0.478 61 L N 0.173 121.560 121.223 0.273 0.000 2.046 61 L HA -0.139 4.203 4.340 0.003 0.000 0.208 61 L C 2.076 178.967 176.870 0.035 0.000 1.077 61 L CA 1.308 56.127 54.840 -0.035 0.000 0.747 61 L CB -0.120 41.747 42.059 -0.320 0.000 0.896 61 L HN -0.058 nan 8.230 nan 0.000 0.432 62 K N -0.246 120.183 120.400 0.049 0.000 2.057 62 K HA -0.248 4.074 4.320 0.003 0.000 0.207 62 K C 2.162 178.810 176.600 0.079 0.000 1.049 62 K CA 1.637 57.945 56.287 0.036 0.000 0.931 62 K CB -0.150 32.365 32.500 0.025 0.000 0.714 62 K HN 0.258 nan 8.250 nan 0.000 0.440 63 K N 0.517 120.994 120.400 0.129 0.000 2.032 63 K HA -0.264 4.058 4.320 0.003 0.000 0.209 63 K C 2.170 178.882 176.600 0.187 0.000 1.048 63 K CA 1.850 58.224 56.287 0.145 0.000 0.927 63 K CB -0.191 32.407 32.500 0.164 0.000 0.712 63 K HN 0.163 nan 8.250 nan 0.000 0.441 64 H N -0.486 118.698 119.070 0.190 0.000 2.387 64 H HA -0.011 4.547 4.556 0.003 0.000 0.299 64 H C 1.823 177.236 175.328 0.142 0.000 1.090 64 H CA 2.021 58.204 56.048 0.225 0.000 1.332 64 H CB -0.495 29.516 29.762 0.416 0.000 1.386 64 H HN 0.393 nan 8.280 nan 0.000 0.516 65 G N -1.145 107.680 108.800 0.042 0.000 2.440 65 G HA2 -0.283 3.679 3.960 0.003 0.000 0.218 65 G HA3 -0.283 3.679 3.960 0.003 0.000 0.218 65 G C 1.767 176.647 174.900 -0.033 0.000 1.154 65 G CA 1.316 46.393 45.100 -0.038 0.000 0.767 65 G HN 0.457 nan 8.290 nan 0.000 0.552 66 T N 0.740 115.295 114.554 0.000 0.000 2.746 66 T HA -0.112 4.240 4.350 0.003 0.000 0.267 66 T C 2.552 177.257 174.700 0.008 0.000 1.039 66 T CA 1.239 63.347 62.100 0.013 0.000 1.142 66 T CB -0.270 68.617 68.868 0.032 0.000 0.866 66 T HN 0.067 nan 8.240 nan 0.000 0.444 67 V N 1.185 121.089 119.914 -0.017 0.000 2.295 67 V HA -0.152 3.970 4.120 0.003 0.000 0.246 67 V C 2.648 178.718 176.094 -0.040 0.000 1.049 67 V CA 1.365 63.655 62.300 -0.017 0.000 1.024 67 V CB -0.675 31.144 31.823 -0.007 0.000 0.648 67 V HN 0.315 nan 8.190 nan 0.000 0.447 68 V N -0.298 119.537 119.914 -0.131 0.000 2.261 68 V HA -0.235 3.887 4.120 0.003 0.000 0.246 68 V C 2.255 178.365 176.094 0.026 0.000 1.047 68 V CA 1.962 64.228 62.300 -0.057 0.000 1.015 68 V CB -0.506 31.269 31.823 -0.081 0.000 0.642 68 V HN 0.434 nan 8.190 nan 0.000 0.446 69 L N -0.477 120.781 121.223 0.059 0.000 2.217 69 L HA -0.115 4.227 4.340 0.003 0.000 0.211 69 L C 2.565 179.583 176.870 0.247 0.000 1.107 69 L CA 1.468 56.422 54.840 0.190 0.000 0.783 69 L CB -0.905 41.245 42.059 0.152 0.000 0.919 69 L HN 0.378 nan 8.230 nan 0.000 0.442 70 T N 0.121 114.756 114.554 0.136 0.000 2.777 70 T HA -0.131 4.221 4.350 0.003 0.000 0.266 70 T C 2.056 176.799 174.700 0.071 0.000 1.040 70 T CA 1.317 63.491 62.100 0.124 0.000 1.141 70 T CB -0.093 68.822 68.868 0.078 0.000 0.868 70 T HN 0.439 nan 8.240 nan 0.000 0.444 71 A N 1.334 124.180 122.820 0.043 0.000 1.877 71 A HA -0.009 4.314 4.320 0.003 0.000 0.216 71 A C 2.230 179.773 177.584 -0.068 0.000 1.186 71 A CA 1.276 53.320 52.037 0.012 0.000 0.620 71 A CB -0.837 18.189 19.000 0.043 0.000 0.822 71 A HN 0.403 nan 8.150 nan 0.000 0.443 72 L N 0.215 121.367 121.223 -0.118 0.000 2.046 72 L HA -0.023 4.319 4.340 0.003 0.000 0.208 72 L C 2.377 178.936 176.870 -0.518 0.000 1.077 72 L CA 2.330 56.962 54.840 -0.346 0.000 0.747 72 L CB -1.102 40.745 42.059 -0.353 0.000 0.896 72 L HN 0.303 nan 8.230 nan 0.000 0.432 73 G N -1.124 107.419 108.800 -0.429 0.000 2.418 73 G HA2 -0.211 3.751 3.960 0.003 0.000 0.217 73 G HA3 -0.211 3.751 3.960 0.003 0.000 0.217 73 G C 1.523 176.196 174.900 -0.378 0.000 1.158 73 G CA 0.574 45.267 45.100 -0.679 0.000 0.771 73 G HN 0.595 nan 8.290 nan 0.000 0.545 74 G N 0.957 109.657 108.800 -0.168 0.000 2.418 74 G HA2 -0.157 3.805 3.960 0.003 0.000 0.217 74 G HA3 -0.157 3.805 3.960 0.003 0.000 0.217 74 G C 1.768 176.592 174.900 -0.127 0.000 1.158 74 G CA 0.795 45.832 45.100 -0.106 0.000 0.771 74 G HN 0.447 nan 8.290 nan 0.000 0.545 75 I N 0.317 120.798 120.570 -0.149 0.000 2.179 75 I HA -0.120 4.052 4.170 0.003 0.000 0.242 75 I C 2.695 178.745 176.117 -0.113 0.000 1.088 75 I CA 0.691 61.934 61.300 -0.094 0.000 1.357 75 I CB -0.194 37.743 38.000 -0.105 0.000 1.051 75 I HN 0.119 nan 8.210 nan 0.000 0.409 76 L N 0.409 121.471 121.223 -0.268 0.000 2.083 76 L HA -0.215 4.127 4.340 0.003 0.000 0.209 76 L C 2.325 179.042 176.870 -0.255 0.000 1.083 76 L CA 1.443 56.147 54.840 -0.227 0.000 0.752 76 L CB -0.558 41.235 42.059 -0.443 0.000 0.899 76 L HN 0.186 nan 8.230 nan 0.000 0.433 77 K N -0.261 119.983 120.400 -0.259 0.000 2.442 77 K HA -0.091 4.231 4.320 0.003 0.000 0.198 77 K C 1.652 178.112 176.600 -0.232 0.000 1.042 77 K CA 0.488 56.648 56.287 -0.211 0.000 0.958 77 K CB 0.104 32.519 32.500 -0.142 0.000 0.766 77 K HN 0.109 nan 8.250 nan 0.000 0.474 78 K N 0.878 121.145 120.400 -0.222 0.000 2.459 78 K HA 0.022 4.344 4.320 0.003 0.000 0.193 78 K C -0.085 176.287 176.600 -0.379 0.000 1.030 78 K CA 0.295 56.463 56.287 -0.198 0.000 1.026 78 K CB 0.205 32.670 32.500 -0.058 0.000 0.809 78 K HN 0.081 nan 8.250 nan 0.000 0.504 79 K N 0.100 120.018 120.400 -0.803 0.000 3.156 79 K HA -0.257 4.065 4.320 0.003 0.000 0.266 79 K C 0.669 176.623 176.600 -1.076 0.000 0.966 79 K CA 0.329 55.506 56.287 -1.850 0.000 0.719 79 K CB -1.892 29.665 32.500 -1.572 0.000 1.333 79 K HN 0.523 nan 8.250 nan 0.000 0.468 80 G N -0.052 108.403 108.800 -0.576 0.000 2.268 80 G HA2 -0.300 3.662 3.960 0.003 0.000 0.240 80 G HA3 -0.300 3.662 3.960 0.003 0.000 0.240 80 G C -0.023 174.377 174.900 -0.834 0.000 1.010 80 G CA 0.266 45.063 45.100 -0.504 0.000 0.618 80 G HN 0.591 nan 8.290 nan 0.000 0.516 81 H N 1.534 120.355 119.070 -0.415 0.000 2.640 81 H HA 0.245 4.803 4.556 0.003 0.000 0.220 81 H C 1.172 176.403 175.328 -0.162 0.000 1.852 81 H CA 0.805 56.693 56.048 -0.267 0.000 1.275 81 H CB -0.733 28.917 29.762 -0.186 0.000 1.675 81 H HN 0.861 nan 8.280 nan 0.000 0.523 82 H N -0.755 118.324 119.070 0.015 0.000 2.662 82 H HA 0.094 4.652 4.556 0.003 0.000 0.268 82 H C 1.270 176.609 175.328 0.017 0.000 1.152 82 H CA -0.116 55.939 56.048 0.011 0.000 1.072 82 H CB 0.670 30.439 29.762 0.012 0.000 1.660 82 H HN 0.241 nan 8.280 nan 0.000 0.584 83 E N 2.723 123.046 120.200 0.205 0.000 2.070 83 E HA -0.199 4.153 4.350 0.003 0.000 0.197 83 E C 2.320 178.978 176.600 0.097 0.000 1.004 83 E CA 2.205 58.694 56.400 0.148 0.000 0.805 83 E CB -0.267 29.481 29.700 0.081 0.000 0.744 83 E HN 0.518 nan 8.360 nan 0.000 0.451 84 A N -0.044 122.822 122.820 0.077 0.000 1.969 84 A HA -0.141 4.181 4.320 0.003 0.000 0.218 84 A C 2.011 179.625 177.584 0.051 0.000 1.169 84 A CA 1.732 53.800 52.037 0.052 0.000 0.635 84 A CB -0.510 18.513 19.000 0.039 0.000 0.810 84 A HN 0.300 nan 8.150 nan 0.000 0.445 85 E N -0.928 119.310 120.200 0.064 0.000 2.112 85 E HA -0.013 4.339 4.350 0.003 0.000 0.190 85 E C 1.786 178.409 176.600 0.037 0.000 0.979 85 E CA 0.605 57.036 56.400 0.051 0.000 0.814 85 E CB -0.154 29.578 29.700 0.054 0.000 0.762 85 E HN 0.441 nan 8.360 nan 0.000 0.460 86 L N 0.860 122.096 121.223 0.022 0.000 2.127 86 L HA 0.050 4.392 4.340 0.003 0.000 0.203 86 L C 1.970 178.824 176.870 -0.026 0.000 1.080 86 L CA 1.586 56.399 54.840 -0.044 0.000 0.768 86 L CB -0.343 41.617 42.059 -0.165 0.000 0.924 86 L HN -0.063 nan 8.230 nan 0.000 0.444 87 K N 0.094 120.499 120.400 0.008 0.000 2.034 87 K HA -0.173 4.149 4.320 0.003 0.000 0.214 87 K C -0.611 176.002 176.600 0.023 0.000 1.051 87 K CA 2.174 58.469 56.287 0.013 0.000 0.931 87 K CB -1.101 31.413 32.500 0.024 0.000 0.715 87 K HN 0.278 nan 8.250 nan 0.000 0.446 88 P HA -0.176 nan 4.420 nan 0.000 0.216 88 P C 1.530 178.878 177.300 0.079 0.000 1.150 88 P CA 1.058 64.185 63.100 0.045 0.000 0.837 88 P CB -0.005 31.724 31.700 0.048 0.000 0.786 89 L N -0.014 121.259 121.223 0.085 0.000 2.072 89 L HA -0.004 4.338 4.340 0.003 0.000 0.205 89 L C 2.610 179.564 176.870 0.141 0.000 1.079 89 L CA 1.792 56.716 54.840 0.139 0.000 0.752 89 L CB -1.451 40.638 42.059 0.049 0.000 0.906 89 L HN -0.109 nan 8.230 nan 0.000 0.436 90 A N -1.191 121.653 122.820 0.040 0.000 1.902 90 A HA -0.257 4.065 4.320 0.003 0.000 0.217 90 A C 2.175 179.862 177.584 0.171 0.000 1.181 90 A CA 1.868 53.959 52.037 0.091 0.000 0.623 90 A CB -0.537 18.468 19.000 0.008 0.000 0.818 90 A HN 0.627 nan 8.150 nan 0.000 0.443 91 Q N -0.087 119.756 119.800 0.072 0.000 2.123 91 Q HA -0.125 4.217 4.340 0.003 0.000 0.199 91 Q C 2.489 178.446 176.000 -0.072 0.000 0.966 91 Q CA 1.733 57.530 55.803 -0.010 0.000 0.845 91 Q CB -0.276 28.451 28.738 -0.017 0.000 0.907 91 Q HN 0.855 nan 8.270 nan 0.000 0.439 92 S N -0.022 115.675 115.700 -0.005 0.000 2.383 92 S HA -0.170 4.302 4.470 0.003 0.000 0.227 92 S C 1.545 175.992 174.600 -0.257 0.000 1.026 92 S CA 1.144 59.257 58.200 -0.146 0.000 0.981 92 S CB -0.375 62.798 63.200 -0.044 0.000 0.818 92 S HN 0.397 nan 8.310 nan 0.000 0.472 93 H N 1.649 120.698 119.070 -0.036 0.000 2.428 93 H HA 0.408 4.967 4.556 0.003 0.000 0.296 93 H C 2.401 177.572 175.328 -0.261 0.000 1.062 93 H CA 1.116 57.198 56.048 0.057 0.000 1.350 93 H CB -0.478 29.425 29.762 0.234 0.000 1.403 93 H HN 0.587 nan 8.280 nan 0.000 0.533 94 A N -0.057 122.498 122.820 -0.442 0.000 1.855 94 A HA -0.122 4.200 4.320 0.003 0.000 0.213 94 A C 2.467 179.377 177.584 -1.123 0.000 1.195 94 A CA 1.864 53.042 52.037 -1.432 0.000 0.610 94 A CB -0.869 17.323 19.000 -1.347 0.000 0.837 94 A HN 0.536 nan 8.150 nan 0.000 0.444 95 T N -2.600 111.596 114.554 -0.598 0.000 2.937 95 T HA 0.028 4.380 4.350 0.003 0.000 0.260 95 T C 1.866 176.365 174.700 -0.336 0.000 1.051 95 T CA 1.515 63.375 62.100 -0.401 0.000 1.141 95 T CB -0.043 68.671 68.868 -0.257 0.000 0.879 95 T HN 0.429 nan 8.240 nan 0.000 0.459 96 K N -0.344 119.811 120.400 -0.409 0.000 2.172 96 K HA 0.041 4.364 4.320 0.003 0.000 0.203 96 K C 2.334 178.719 176.600 -0.358 0.000 1.040 96 K CA 0.358 56.396 56.287 -0.416 0.000 0.974 96 K CB 0.088 32.237 32.500 -0.585 0.000 0.857 96 K HN 0.335 nan 8.250 nan 0.000 0.464 97 H N 1.394 120.318 119.070 -0.244 0.000 2.512 97 H HA 0.122 4.681 4.556 0.004 0.000 0.279 97 H C -0.066 175.168 175.328 -0.158 0.000 0.999 97 H CA 0.642 56.546 56.048 -0.239 0.000 1.283 97 H CB 0.379 29.922 29.762 -0.366 0.000 1.421 97 H HN 0.111 nan 8.280 nan 0.000 0.554 98 K N 0.443 120.771 120.400 -0.120 0.000 3.239 98 K HA -0.130 4.192 4.320 0.003 0.000 0.270 98 K C -0.659 176.058 176.600 0.195 0.000 1.049 98 K CA 0.237 56.523 56.287 -0.001 0.000 0.769 98 K CB -2.106 30.449 32.500 0.091 0.000 1.305 98 K HN 0.235 nan 8.250 nan 0.000 0.469 99 I N 1.655 122.330 120.570 0.174 0.000 2.291 99 I HA 0.203 4.375 4.170 0.003 0.000 0.290 99 I C -1.813 174.496 176.117 0.321 0.000 1.050 99 I CA -2.808 58.636 61.300 0.239 0.000 1.245 99 I CB 0.498 38.727 38.000 0.382 0.000 1.405 99 I HN -0.100 nan 8.210 nan 0.000 0.478 100 P HA 0.097 nan 4.420 nan 0.000 0.269 100 P C 1.239 178.567 177.300 0.046 0.000 1.215 100 P CA -0.193 62.846 63.100 -0.102 0.000 0.780 100 P CB 1.170 32.573 31.700 -0.494 0.000 0.898 101 I N 2.472 123.137 120.570 0.158 0.000 2.423 101 I HA -0.234 3.938 4.170 0.003 0.000 0.254 101 I C 2.081 178.138 176.117 -0.100 0.000 1.151 101 I CA 1.665 62.975 61.300 0.016 0.000 1.421 101 I CB -0.396 37.579 38.000 -0.041 0.000 1.079 101 I HN 0.330 nan 8.210 nan 0.000 0.431 102 K N -0.508 119.786 120.400 -0.176 0.000 2.103 102 K HA -0.242 4.080 4.320 0.003 0.000 0.207 102 K C 1.937 178.201 176.600 -0.560 0.000 1.048 102 K CA 1.583 57.652 56.287 -0.364 0.000 0.930 102 K CB -0.209 32.088 32.500 -0.338 0.000 0.716 102 K HN 0.324 nan 8.250 nan 0.000 0.444 103 Y N 0.749 120.806 120.300 -0.404 0.000 2.373 103 Y HA -0.073 4.480 4.550 0.004 0.000 0.293 103 Y C 1.919 177.799 175.900 -0.034 0.000 1.129 103 Y CA 0.478 58.460 58.100 -0.198 0.000 1.226 103 Y CB -0.446 38.098 38.460 0.140 0.000 1.000 103 Y HN 0.027 nan 8.280 nan 0.000 0.549 104 L N -0.360 120.933 121.223 0.117 0.000 2.156 104 L HA -0.147 4.195 4.340 0.003 0.000 0.208 104 L C 2.429 179.348 176.870 0.082 0.000 1.095 104 L CA 1.317 56.227 54.840 0.115 0.000 0.770 104 L CB -0.448 41.624 42.059 0.021 0.000 0.914 104 L HN 0.169 nan 8.230 nan 0.000 0.439 105 E N 0.553 120.735 120.200 -0.031 0.000 2.051 105 E HA -0.229 4.124 4.350 0.003 0.000 0.192 105 E C 2.226 178.897 176.600 0.118 0.000 0.991 105 E CA 1.431 57.829 56.400 -0.003 0.000 0.799 105 E CB -0.009 29.631 29.700 -0.100 0.000 0.748 105 E HN 0.305 nan 8.360 nan 0.000 0.449 106 F N 1.033 120.993 119.950 0.016 0.000 2.095 106 F HA -0.166 4.363 4.527 0.003 0.000 0.298 106 F C 2.430 178.247 175.800 0.029 0.000 1.104 106 F CA 0.814 58.761 58.000 -0.088 0.000 1.232 106 F CB -0.819 37.956 39.000 -0.376 0.000 0.987 106 F HN 0.129 nan 8.300 nan 0.000 0.475 107 I N -1.024 119.704 120.570 0.264 0.000 2.546 107 I HA -0.239 3.933 4.170 0.003 0.000 0.255 107 I C 2.228 178.447 176.117 0.171 0.000 1.163 107 I CA 0.796 62.215 61.300 0.198 0.000 1.457 107 I CB -0.191 37.929 38.000 0.199 0.000 1.092 107 I HN 0.006 nan 8.210 nan 0.000 0.434 108 S N 0.717 116.523 115.700 0.178 0.000 2.356 108 S HA -0.199 4.274 4.470 0.003 0.000 0.223 108 S C 1.523 176.224 174.600 0.168 0.000 1.032 108 S CA 1.578 59.873 58.200 0.159 0.000 1.005 108 S CB -0.333 62.961 63.200 0.156 0.000 0.867 108 S HN 0.498 nan 8.310 nan 0.000 0.449 109 D N 1.748 122.261 120.400 0.188 0.000 2.117 109 D HA -0.016 4.626 4.640 0.003 0.000 0.197 109 D C 2.119 178.542 176.300 0.205 0.000 0.987 109 D CA 1.208 55.328 54.000 0.200 0.000 0.829 109 D CB -0.496 40.434 40.800 0.218 0.000 0.961 109 D HN 0.380 nan 8.370 nan 0.000 0.460 110 A N 0.611 123.539 122.820 0.180 0.000 1.933 110 A HA -0.149 4.173 4.320 0.003 0.000 0.218 110 A C 2.370 180.053 177.584 0.166 0.000 1.175 110 A CA 0.903 53.031 52.037 0.152 0.000 0.628 110 A CB -0.701 18.357 19.000 0.096 0.000 0.814 110 A HN 0.206 nan 8.150 nan 0.000 0.444 111 I N -0.091 120.566 120.570 0.144 0.000 2.226 111 I HA -0.233 3.939 4.170 0.003 0.000 0.245 111 I C 2.156 178.349 176.117 0.126 0.000 1.100 111 I CA 0.872 62.244 61.300 0.120 0.000 1.374 111 I CB -0.233 37.837 38.000 0.116 0.000 1.057 111 I HN 0.251 nan 8.210 nan 0.000 0.413 112 I N 0.247 120.933 120.570 0.194 0.000 2.226 112 I HA -0.318 3.854 4.170 0.003 0.000 0.245 112 I C 2.586 178.890 176.117 0.313 0.000 1.100 112 I CA 1.856 63.324 61.300 0.279 0.000 1.374 112 I CB -1.575 36.620 38.000 0.325 0.000 1.057 112 I HN 0.350 nan 8.210 nan 0.000 0.413 113 H N 0.895 120.087 119.070 0.204 0.000 2.319 113 H HA -0.113 4.448 4.556 0.009 0.000 0.299 113 H C 2.198 177.608 175.328 0.137 0.000 1.092 113 H CA 2.048 58.208 56.048 0.187 0.000 1.302 113 H CB 0.001 29.832 29.762 0.115 0.000 1.373 113 H HN 0.023 nan 8.280 nan 0.000 0.497 114 V N 0.563 120.561 119.914 0.140 0.000 2.427 114 V HA -0.225 3.897 4.120 0.003 0.000 0.248 114 V C 2.624 178.702 176.094 -0.027 0.000 1.051 114 V CA 1.654 63.974 62.300 0.034 0.000 1.048 114 V CB -0.575 31.279 31.823 0.051 0.000 0.666 114 V HN 0.406 nan 8.190 nan 0.000 0.456 115 L N -0.959 120.228 121.223 -0.061 0.000 2.012 115 L HA -0.202 4.140 4.340 0.003 0.000 0.210 115 L C 2.689 179.499 176.870 -0.100 0.000 1.073 115 L CA 1.649 56.357 54.840 -0.219 0.000 0.748 115 L CB -0.860 40.659 42.059 -0.900 0.000 0.891 115 L HN 0.399 nan 8.230 nan 0.000 0.431 116 H N -1.401 117.712 119.070 0.071 0.000 2.387 116 H HA -0.138 4.417 4.556 -0.002 0.000 0.299 116 H C 2.605 177.906 175.328 -0.045 0.000 1.090 116 H CA 1.717 57.831 56.048 0.111 0.000 1.332 116 H CB -0.063 29.756 29.762 0.095 0.000 1.386 116 H HN 0.256 nan 8.280 nan 0.000 0.516 117 S N 0.274 115.938 115.700 -0.061 0.000 2.383 117 S HA -0.085 4.387 4.470 0.003 0.000 0.227 117 S C 1.880 176.392 174.600 -0.147 0.000 1.026 117 S CA 1.068 59.184 58.200 -0.141 0.000 0.981 117 S CB 0.132 63.207 63.200 -0.209 0.000 0.818 117 S HN 0.367 nan 8.310 nan 0.000 0.472 118 K N -0.565 119.705 120.400 -0.216 0.000 2.361 118 K HA 0.109 4.431 4.320 0.003 0.000 0.196 118 K C 0.052 176.258 176.600 -0.656 0.000 1.039 118 K CA 0.474 56.483 56.287 -0.465 0.000 1.001 118 K CB 0.152 32.260 32.500 -0.652 0.000 0.795 118 K HN 0.480 nan 8.250 nan 0.000 0.495 119 H N 0.602 119.646 119.070 -0.044 0.000 2.716 119 H HA 0.184 4.741 4.556 0.001 0.000 0.230 119 H C -2.641 172.720 175.328 0.055 0.000 1.401 119 H CA -1.894 54.149 56.048 -0.008 0.000 1.168 119 H CB 0.463 30.204 29.762 -0.035 0.000 1.935 119 H HN 0.048 nan 8.280 nan 0.000 0.538 120 P HA 0.061 nan 4.420 nan 0.000 0.271 120 P C 1.207 178.582 177.300 0.125 0.000 1.220 120 P CA 1.055 64.230 63.100 0.126 0.000 0.768 120 P CB 1.180 32.909 31.700 0.048 0.000 0.848 121 G N 3.068 111.962 108.800 0.158 0.000 2.205 121 G HA2 -0.261 3.701 3.960 0.003 0.000 0.261 121 G HA3 -0.261 3.701 3.960 0.003 0.000 0.261 121 G C 0.502 175.478 174.900 0.127 0.000 0.980 121 G CA 0.499 45.669 45.100 0.117 0.000 0.632 121 G HN 0.576 nan 8.290 nan 0.000 0.533 122 D N -1.157 119.345 120.400 0.171 0.000 2.501 122 D HA 0.370 5.012 4.640 0.003 0.000 0.224 122 D C -0.255 176.167 176.300 0.204 0.000 1.202 122 D CA -0.524 53.567 54.000 0.152 0.000 0.829 122 D CB -0.048 40.834 40.800 0.138 0.000 1.023 122 D HN 0.132 nan 8.370 nan 0.000 0.499 123 F N 0.835 120.796 119.950 0.019 0.000 2.564 123 F HA 0.605 5.130 4.527 -0.004 0.000 0.361 123 F C 0.407 176.213 175.800 0.011 0.000 1.161 123 F CA -1.199 56.757 58.000 -0.073 0.000 1.198 123 F CB 0.370 39.199 39.000 -0.285 0.000 1.424 123 F HN -0.101 nan 8.300 nan 0.000 0.517 124 G N 1.851 110.643 108.800 -0.013 0.000 2.667 124 G HA2 0.381 4.343 3.960 0.003 0.000 0.250 124 G HA3 0.381 4.343 3.960 0.003 0.000 0.250 124 G C 0.853 175.638 174.900 -0.193 0.000 1.212 124 G CA -0.056 45.004 45.100 -0.067 0.000 0.874 124 G HN 0.809 nan 8.290 nan 0.000 0.561 125 A N 0.198 122.947 122.820 -0.118 0.000 1.933 125 A HA -0.096 4.226 4.320 0.003 0.000 0.218 125 A C 2.068 179.570 177.584 -0.137 0.000 1.175 125 A CA 2.286 54.245 52.037 -0.130 0.000 0.628 125 A CB -0.482 18.474 19.000 -0.072 0.000 0.814 125 A HN 0.708 nan 8.150 nan 0.000 0.444 126 D N 0.503 120.846 120.400 -0.096 0.000 2.117 126 D HA -0.025 4.617 4.640 0.003 0.000 0.198 126 D C 1.821 178.069 176.300 -0.086 0.000 0.982 126 D CA 1.545 55.500 54.000 -0.075 0.000 0.828 126 D CB -0.841 39.935 40.800 -0.041 0.000 0.967 126 D HN 0.378 nan 8.370 nan 0.000 0.464 127 A N 0.438 123.198 122.820 -0.099 0.000 1.898 127 A HA -0.231 4.091 4.320 0.003 0.000 0.216 127 A C 2.303 179.809 177.584 -0.130 0.000 1.181 127 A CA 1.876 53.893 52.037 -0.033 0.000 0.620 127 A CB -0.937 18.125 19.000 0.103 0.000 0.819 127 A HN 0.356 nan 8.150 nan 0.000 0.442 128 Q N -0.548 118.922 119.800 -0.551 0.000 2.084 128 Q HA -0.116 4.226 4.340 0.003 0.000 0.202 128 Q C 2.049 177.963 176.000 -0.143 0.000 0.978 128 Q CA 1.704 57.184 55.803 -0.538 0.000 0.844 128 Q CB -0.554 27.816 28.738 -0.613 0.000 0.898 128 Q HN 0.570 nan 8.270 nan 0.000 0.426 129 G N 0.326 109.050 108.800 -0.128 0.000 2.446 129 G HA2 -0.286 3.676 3.960 0.003 0.000 0.217 129 G HA3 -0.286 3.676 3.960 0.003 0.000 0.217 129 G C 1.443 176.302 174.900 -0.069 0.000 1.168 129 G CA 1.001 46.055 45.100 -0.076 0.000 0.771 129 G HN 0.512 nan 8.290 nan 0.000 0.551 130 A N 0.164 122.942 122.820 -0.070 0.000 1.873 130 A HA 0.042 4.364 4.320 0.003 0.000 0.215 130 A C 2.338 179.877 177.584 -0.075 0.000 1.186 130 A CA 2.273 54.250 52.037 -0.100 0.000 0.616 130 A CB -0.395 18.560 19.000 -0.075 0.000 0.823 130 A HN 0.385 nan 8.150 nan 0.000 0.442 131 M N 0.111 119.734 119.600 0.038 0.000 2.159 131 M HA -0.094 4.388 4.480 0.003 0.000 0.263 131 M C 1.957 178.296 176.300 0.064 0.000 1.063 131 M CA 2.402 57.760 55.300 0.097 0.000 1.110 131 M CB -1.035 31.722 32.600 0.262 0.000 1.374 131 M HN 0.368 nan 8.290 nan 0.000 0.411 132 T N 0.472 115.061 114.554 0.058 0.000 2.708 132 T HA -0.156 4.196 4.350 0.003 0.000 0.266 132 T C 1.823 176.526 174.700 0.005 0.000 1.037 132 T CA 1.699 63.828 62.100 0.048 0.000 1.146 132 T CB -0.197 68.695 68.868 0.040 0.000 0.865 132 T HN 0.440 nan 8.240 nan 0.000 0.435 133 K N 0.951 121.320 120.400 -0.052 0.000 2.063 133 K HA -0.020 4.303 4.320 0.003 0.000 0.208 133 K C 2.643 179.181 176.600 -0.104 0.000 1.048 133 K CA 1.234 57.463 56.287 -0.096 0.000 0.928 133 K CB -0.279 32.116 32.500 -0.174 0.000 0.713 133 K HN 0.293 nan 8.250 nan 0.000 0.442 134 A N 1.240 123.976 122.820 -0.140 0.000 1.898 134 A HA -0.112 4.210 4.320 0.003 0.000 0.216 134 A C 2.087 179.715 177.584 0.073 0.000 1.181 134 A CA 1.190 53.179 52.037 -0.080 0.000 0.620 134 A CB -0.525 18.432 19.000 -0.072 0.000 0.819 134 A HN 0.155 nan 8.150 nan 0.000 0.442 135 L N -0.858 120.402 121.223 0.061 0.000 2.156 135 L HA -0.153 4.189 4.340 0.003 0.000 0.208 135 L C 2.509 179.483 176.870 0.173 0.000 1.095 135 L CA 1.317 56.229 54.840 0.121 0.000 0.770 135 L CB -0.519 41.598 42.059 0.096 0.000 0.914 135 L HN 0.450 nan 8.230 nan 0.000 0.439 136 E N 0.067 120.325 120.200 0.098 0.000 2.072 136 E HA -0.249 4.103 4.350 0.003 0.000 0.191 136 E C 2.093 178.738 176.600 0.076 0.000 0.985 136 E CA 1.007 57.449 56.400 0.070 0.000 0.801 136 E CB -0.117 29.602 29.700 0.032 0.000 0.750 136 E HN 0.236 nan 8.360 nan 0.000 0.452 137 L N 0.618 121.902 121.223 0.101 0.000 2.017 137 L HA -0.159 4.183 4.340 0.003 0.000 0.208 137 L C 2.095 179.075 176.870 0.184 0.000 1.073 137 L CA 1.555 56.479 54.840 0.139 0.000 0.745 137 L CB -0.576 41.595 42.059 0.187 0.000 0.894 137 L HN 0.100 nan 8.230 nan 0.000 0.432 138 F N 0.490 120.465 119.950 0.041 0.000 2.069 138 F HA -0.266 4.263 4.527 0.005 0.000 0.298 138 F C 2.755 178.492 175.800 -0.105 0.000 1.113 138 F CA 2.229 60.184 58.000 -0.074 0.000 1.214 138 F CB -0.424 38.524 39.000 -0.086 0.000 0.978 138 F HN 0.069 nan 8.300 nan 0.000 0.474 139 R N 0.511 120.937 120.500 -0.123 0.000 2.081 139 R HA -0.212 4.130 4.340 0.003 0.000 0.235 139 R C 2.406 178.559 176.300 -0.246 0.000 1.131 139 R CA 1.786 57.730 56.100 -0.260 0.000 0.960 139 R CB -0.721 29.547 30.300 -0.054 0.000 0.856 139 R HN 0.470 nan 8.270 nan 0.000 0.436 140 N N -0.088 118.540 118.700 -0.120 0.000 2.188 140 N HA -0.147 4.595 4.740 0.003 0.000 0.184 140 N C 0.658 176.105 175.510 -0.106 0.000 1.018 140 N CA 1.392 54.388 53.050 -0.090 0.000 0.858 140 N CB 0.017 38.487 38.487 -0.028 0.000 0.989 140 N HN 0.224 nan 8.380 nan 0.000 0.426 141 D N 0.872 121.211 120.400 -0.102 0.000 2.149 141 D HA -0.024 4.618 4.640 0.003 0.000 0.201 141 D C 2.039 178.226 176.300 -0.189 0.000 0.972 141 D CA 0.427 54.379 54.000 -0.079 0.000 0.835 141 D CB -0.109 40.720 40.800 0.048 0.000 0.966 141 D HN 0.367 nan 8.370 nan 0.000 0.476 142 I N 1.115 121.462 120.570 -0.371 0.000 2.226 142 I HA -0.261 3.911 4.170 0.003 0.000 0.245 142 I C 2.432 178.284 176.117 -0.441 0.000 1.100 142 I CA 1.014 62.027 61.300 -0.479 0.000 1.374 142 I CB -0.218 37.331 38.000 -0.751 0.000 1.057 142 I HN -0.072 nan 8.210 nan 0.000 0.413 143 A N 0.792 123.388 122.820 -0.374 0.000 1.940 143 A HA -0.209 4.113 4.320 0.003 0.000 0.219 143 A C 2.543 180.096 177.584 -0.052 0.000 1.176 143 A CA 1.951 53.854 52.037 -0.223 0.000 0.631 143 A CB -0.820 18.090 19.000 -0.150 0.000 0.814 143 A HN 0.453 nan 8.150 nan 0.000 0.446 144 A N -0.312 122.475 122.820 -0.055 0.000 1.902 144 A HA -0.153 4.169 4.320 0.003 0.000 0.217 144 A C 2.079 179.685 177.584 0.036 0.000 1.181 144 A CA 1.820 53.855 52.037 -0.003 0.000 0.623 144 A CB -0.324 18.670 19.000 -0.009 0.000 0.818 144 A HN 0.367 nan 8.150 nan 0.000 0.443 145 K N -1.000 119.420 120.400 0.033 0.000 2.097 145 K HA -0.094 4.228 4.320 0.003 0.000 0.205 145 K C 1.802 178.528 176.600 0.210 0.000 1.050 145 K CA 1.152 57.492 56.287 0.089 0.000 0.938 145 K CB -0.700 31.840 32.500 0.067 0.000 0.718 145 K HN 0.581 nan 8.250 nan 0.000 0.442 146 Y N 1.828 122.136 120.300 0.014 0.000 2.165 146 Y HA -0.175 4.378 4.550 0.004 0.000 0.286 146 Y C 2.503 178.449 175.900 0.075 0.000 1.155 146 Y CA 0.991 59.142 58.100 0.085 0.000 1.164 146 Y CB -0.554 37.983 38.460 0.128 0.000 0.978 146 Y HN 0.102 nan 8.280 nan 0.000 0.513 147 K N 0.533 121.052 120.400 0.198 0.000 2.057 147 K HA -0.242 4.080 4.320 0.003 0.000 0.207 147 K C 2.124 178.768 176.600 0.074 0.000 1.049 147 K CA 1.683 58.031 56.287 0.103 0.000 0.931 147 K CB -0.207 32.331 32.500 0.063 0.000 0.714 147 K HN 0.355 nan 8.250 nan 0.000 0.440 148 E N 0.544 120.787 120.200 0.071 0.000 2.086 148 E HA -0.218 4.134 4.350 0.003 0.000 0.200 148 E C 1.790 178.415 176.600 0.043 0.000 1.012 148 E CA 1.582 58.011 56.400 0.047 0.000 0.812 148 E CB -0.073 29.653 29.700 0.044 0.000 0.743 148 E HN 0.375 nan 8.360 nan 0.000 0.453 149 L N -0.694 120.563 121.223 0.057 0.000 2.552 149 L HA 0.119 4.461 4.340 0.003 0.000 0.227 149 L C 1.486 178.385 176.870 0.049 0.000 1.146 149 L CA 0.380 55.242 54.840 0.037 0.000 0.858 149 L CB -0.041 42.023 42.059 0.009 0.000 0.969 149 L HN 0.423 nan 8.230 nan 0.000 0.451 150 G N 0.508 109.343 108.800 0.058 0.000 2.198 150 G HA2 -0.352 3.610 3.960 0.003 0.000 0.260 150 G HA3 -0.352 3.610 3.960 0.003 0.000 0.260 150 G C 0.056 174.981 174.900 0.041 0.000 1.025 150 G CA -0.030 45.092 45.100 0.037 0.000 0.769 150 G HN 0.252 nan 8.290 nan 0.000 0.507 151 F N 0.621 120.503 119.950 -0.112 0.000 2.410 151 F HA 0.623 5.152 4.527 0.003 0.000 0.348 151 F C 1.016 176.722 175.800 -0.156 0.000 1.106 151 F CA -0.648 57.230 58.000 -0.204 0.000 1.163 151 F CB 1.226 39.968 39.000 -0.429 0.000 1.129 151 F HN 0.026 nan 8.300 nan 0.000 0.516 152 Q N 3.900 123.080 119.800 -1.033 0.000 2.532 152 Q HA 0.397 4.739 4.340 0.003 0.000 0.247 152 Q C 0.620 175.948 176.000 -1.120 0.000 0.872 152 Q CA 0.690 56.015 55.803 -0.796 0.000 0.963 152 Q CB 1.002 29.505 28.738 -0.392 0.000 1.159 152 Q HN 0.946 nan 8.270 nan 0.000 0.598 153 G N 0.000 107.957 108.800 -1.405 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 153 G CA 0.000 44.603 45.100 -0.828 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925