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 3ecx_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.059 176.094 -0.059 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 L N 3.865 125.009 121.223 -0.132 0.000 2.426 2 L HA 0.494 4.779 4.340 -0.092 0.000 0.271 2 L C 1.120 177.895 176.870 -0.157 0.000 1.169 2 L CA 0.921 55.541 54.840 -0.365 0.000 0.836 2 L CB 1.331 42.686 42.059 -1.173 0.000 1.112 2 L HN 0.948 nan 8.230 nan 0.000 0.465 3 S N 1.289 116.905 115.700 -0.139 0.000 2.624 3 S HA 0.171 4.586 4.470 -0.092 0.000 0.263 3 S C 0.934 175.586 174.600 0.088 0.000 1.287 3 S CA -0.627 57.571 58.200 -0.004 0.000 0.990 3 S CB 0.768 63.957 63.200 -0.019 0.000 0.950 3 S HN 0.598 nan 8.310 nan 0.000 0.561 4 E N 1.540 121.839 120.200 0.164 0.000 2.118 4 E HA -0.096 4.199 4.350 -0.092 0.000 0.195 4 E C 2.144 178.839 176.600 0.159 0.000 0.992 4 E CA 1.551 58.084 56.400 0.222 0.000 0.804 4 E CB -1.091 28.694 29.700 0.141 0.000 0.741 4 E HN 0.901 nan 8.360 nan 0.000 0.458 5 G N 1.117 109.962 108.800 0.075 0.000 2.418 5 G HA2 -0.270 3.635 3.960 -0.092 0.000 0.217 5 G HA3 -0.270 3.635 3.960 -0.092 0.000 0.217 5 G C 1.469 176.384 174.900 0.025 0.000 1.158 5 G CA 0.713 45.840 45.100 0.045 0.000 0.771 5 G HN 0.287 nan 8.290 nan 0.000 0.545 6 E N -0.277 119.898 120.200 -0.042 0.000 2.051 6 E HA -0.161 4.134 4.350 -0.092 0.000 0.192 6 E C 2.204 178.748 176.600 -0.093 0.000 0.991 6 E CA 0.999 57.319 56.400 -0.134 0.000 0.799 6 E CB -0.232 29.301 29.700 -0.279 0.000 0.748 6 E HN 0.719 nan 8.360 nan 0.000 0.449 7 W N 1.348 122.665 121.300 0.029 0.000 2.363 7 W HA -0.185 4.417 4.660 -0.097 0.000 0.296 7 W C 2.581 179.135 176.519 0.058 0.000 1.212 7 W CA 0.841 58.208 57.345 0.037 0.000 1.260 7 W CB -0.100 29.376 29.460 0.027 0.000 1.131 7 W HN 0.168 nan 8.180 nan 0.000 0.530 8 Q N 0.524 120.487 119.800 0.271 0.000 2.084 8 Q HA -0.217 4.068 4.340 -0.092 0.000 0.202 8 Q C 2.106 178.224 176.000 0.197 0.000 0.978 8 Q CA 1.654 57.577 55.803 0.201 0.000 0.844 8 Q CB -0.414 28.399 28.738 0.125 0.000 0.898 8 Q HN 0.365 nan 8.270 nan 0.000 0.426 9 L N -0.536 120.775 121.223 0.147 0.000 2.046 9 L HA -0.210 4.075 4.340 -0.092 0.000 0.208 9 L C 2.376 179.390 176.870 0.241 0.000 1.077 9 L CA 0.858 55.791 54.840 0.154 0.000 0.747 9 L CB -0.491 41.611 42.059 0.071 0.000 0.896 9 L HN 0.139 nan 8.230 nan 0.000 0.432 10 V N 0.138 120.187 119.914 0.226 0.000 2.255 10 V HA -0.296 3.769 4.120 -0.092 0.000 0.247 10 V C 2.262 178.552 176.094 0.326 0.000 1.051 10 V CA 1.806 64.274 62.300 0.280 0.000 1.018 10 V CB -0.375 31.603 31.823 0.258 0.000 0.641 10 V HN 0.367 nan 8.190 nan 0.000 0.445 11 L N -0.974 120.436 121.223 0.312 0.000 2.395 11 L HA -0.066 4.219 4.340 -0.092 0.000 0.218 11 L C 2.406 179.422 176.870 0.243 0.000 1.130 11 L CA 0.957 55.965 54.840 0.280 0.000 0.826 11 L CB -0.628 41.561 42.059 0.218 0.000 0.941 11 L HN 0.452 nan 8.230 nan 0.000 0.451 12 H N -0.479 118.684 119.070 0.156 0.000 2.363 12 H HA -0.131 4.369 4.556 -0.092 0.000 0.301 12 H C 2.142 177.509 175.328 0.065 0.000 1.074 12 H CA 1.729 57.836 56.048 0.098 0.000 1.354 12 H CB 0.137 29.953 29.762 0.090 0.000 1.397 12 H HN 0.019 nan 8.280 nan 0.000 0.516 13 V N 0.317 120.310 119.914 0.131 0.000 2.427 13 V HA -0.175 3.890 4.120 -0.092 0.000 0.248 13 V C 2.080 178.088 176.094 -0.144 0.000 1.051 13 V CA 1.719 64.011 62.300 -0.013 0.000 1.048 13 V CB -0.536 31.397 31.823 0.183 0.000 0.666 13 V HN 0.698 nan 8.190 nan 0.000 0.456 14 W N 0.397 121.625 121.300 -0.120 0.000 2.374 14 W HA -0.156 4.451 4.660 -0.087 0.000 0.288 14 W C 2.271 178.664 176.519 -0.210 0.000 1.218 14 W CA 1.528 58.779 57.345 -0.156 0.000 1.245 14 W CB -0.225 29.197 29.460 -0.064 0.000 1.126 14 W HN 0.417 nan 8.180 nan 0.000 0.545 15 A N 0.773 123.521 122.820 -0.121 0.000 1.972 15 A HA -0.213 4.052 4.320 -0.092 0.000 0.219 15 A C 1.932 179.309 177.584 -0.344 0.000 1.169 15 A CA 1.491 53.410 52.037 -0.196 0.000 0.635 15 A CB -0.556 18.354 19.000 -0.151 0.000 0.810 15 A HN 0.088 nan 8.150 nan 0.000 0.446 16 K N -0.250 119.862 120.400 -0.480 0.000 2.211 16 K HA 0.003 4.268 4.320 -0.092 0.000 0.203 16 K C 1.858 178.089 176.600 -0.616 0.000 1.050 16 K CA 1.064 57.009 56.287 -0.569 0.000 0.945 16 K CB -0.753 31.207 32.500 -0.899 0.000 0.732 16 K HN 0.374 nan 8.250 nan 0.000 0.451 17 V N 1.809 121.208 119.914 -0.860 0.000 2.453 17 V HA -0.163 3.902 4.120 -0.092 0.000 0.247 17 V C 1.809 177.419 176.094 -0.807 0.000 1.048 17 V CA 1.521 63.115 62.300 -1.177 0.000 1.049 17 V CB -0.402 30.367 31.823 -1.757 0.000 0.672 17 V HN 0.353 nan 8.190 nan 0.000 0.457 18 E N 0.228 120.062 120.200 -0.610 0.000 2.516 18 E HA -0.023 4.272 4.350 -0.092 0.000 0.199 18 E C 2.074 178.556 176.600 -0.197 0.000 1.069 18 E CA 0.702 56.894 56.400 -0.346 0.000 0.876 18 E CB -0.126 29.436 29.700 -0.230 0.000 0.843 18 E HN 0.608 nan 8.360 nan 0.000 0.530 19 A N 1.361 124.070 122.820 -0.185 0.000 2.119 19 A HA -0.109 4.156 4.320 -0.092 0.000 0.217 19 A C 1.039 178.599 177.584 -0.041 0.000 1.153 19 A CA 0.940 52.923 52.037 -0.089 0.000 0.692 19 A CB 0.339 19.300 19.000 -0.065 0.000 0.799 19 A HN 0.092 nan 8.150 nan 0.000 0.458 20 D N -1.386 118.996 120.400 -0.029 0.000 3.285 20 D HA 0.232 4.817 4.640 -0.092 0.000 0.273 20 D C 0.696 177.047 176.300 0.085 0.000 1.295 20 D CA -0.187 53.843 54.000 0.050 0.000 0.762 20 D CB 0.018 40.884 40.800 0.109 0.000 1.379 20 D HN -0.117 nan 8.370 nan 0.000 0.612 21 V N 1.110 120.997 119.914 -0.046 0.000 2.287 21 V HA -0.216 3.848 4.120 -0.092 0.000 0.248 21 V C 2.602 178.700 176.094 0.006 0.000 1.053 21 V CA 2.382 64.632 62.300 -0.084 0.000 1.027 21 V CB -0.651 31.128 31.823 -0.073 0.000 0.646 21 V HN 0.532 nan 8.190 nan 0.000 0.447 22 A N 0.268 123.095 122.820 0.012 0.000 1.930 22 A HA -0.021 4.244 4.320 -0.092 0.000 0.217 22 A C 2.391 179.976 177.584 0.001 0.000 1.175 22 A CA 1.744 53.785 52.037 0.007 0.000 0.627 22 A CB -1.058 17.944 19.000 0.003 0.000 0.815 22 A HN 0.532 nan 8.150 nan 0.000 0.443 23 G N -1.142 107.662 108.800 0.007 0.000 2.402 23 G HA2 -0.196 3.709 3.960 -0.092 0.000 0.216 23 G HA3 -0.196 3.709 3.960 -0.092 0.000 0.216 23 G C 1.372 176.223 174.900 -0.081 0.000 1.162 23 G CA 1.221 46.289 45.100 -0.053 0.000 0.777 23 G HN 0.668 nan 8.290 nan 0.000 0.539 24 H N 0.161 119.166 119.070 -0.109 0.000 2.353 24 H HA 0.023 4.524 4.556 -0.092 0.000 0.300 24 H C 2.823 178.088 175.328 -0.105 0.000 1.090 24 H CA 1.436 57.411 56.048 -0.121 0.000 1.327 24 H CB -0.286 29.376 29.762 -0.167 0.000 1.383 24 H HN 0.358 nan 8.280 nan 0.000 0.508 25 G N -0.073 108.749 108.800 0.038 0.000 2.408 25 G HA2 -0.247 3.658 3.960 -0.092 0.000 0.217 25 G HA3 -0.247 3.658 3.960 -0.092 0.000 0.217 25 G C 1.461 176.312 174.900 -0.081 0.000 1.150 25 G CA 0.556 45.645 45.100 -0.019 0.000 0.776 25 G HN 0.397 nan 8.290 nan 0.000 0.542 26 Q N 0.142 119.891 119.800 -0.085 0.000 2.050 26 Q HA -0.104 4.181 4.340 -0.092 0.000 0.202 26 Q C 2.252 178.167 176.000 -0.142 0.000 0.980 26 Q CA 1.491 57.219 55.803 -0.125 0.000 0.840 26 Q CB -0.093 28.586 28.738 -0.098 0.000 0.898 26 Q HN 0.316 nan 8.270 nan 0.000 0.424 27 D N 0.432 120.761 120.400 -0.119 0.000 2.117 27 D HA -0.127 4.458 4.640 -0.092 0.000 0.197 27 D C 1.808 178.040 176.300 -0.114 0.000 0.987 27 D CA 0.994 54.925 54.000 -0.115 0.000 0.829 27 D CB -0.118 40.608 40.800 -0.123 0.000 0.961 27 D HN 0.241 nan 8.370 nan 0.000 0.460 28 I N 0.292 120.803 120.570 -0.099 0.000 2.202 28 I HA -0.198 3.917 4.170 -0.092 0.000 0.242 28 I C 2.356 178.350 176.117 -0.205 0.000 1.091 28 I CA 0.625 61.872 61.300 -0.089 0.000 1.368 28 I CB -0.078 37.905 38.000 -0.027 0.000 1.058 28 I HN -0.037 nan 8.210 nan 0.000 0.410 29 L N 0.311 121.345 121.223 -0.315 0.000 2.046 29 L HA -0.209 4.076 4.340 -0.092 0.000 0.208 29 L C 2.508 178.866 176.870 -0.854 0.000 1.077 29 L CA 1.403 55.830 54.840 -0.687 0.000 0.747 29 L CB -0.451 41.171 42.059 -0.728 0.000 0.896 29 L HN 0.224 nan 8.230 nan 0.000 0.432 30 I N -0.361 119.949 120.570 -0.434 0.000 2.179 30 I HA -0.327 3.788 4.170 -0.092 0.000 0.242 30 I C 2.842 178.856 176.117 -0.172 0.000 1.088 30 I CA 1.286 62.447 61.300 -0.233 0.000 1.357 30 I CB -0.357 37.563 38.000 -0.133 0.000 1.051 30 I HN 0.254 nan 8.210 nan 0.000 0.409 31 R N 1.071 121.468 120.500 -0.171 0.000 2.091 31 R HA -0.229 4.056 4.340 -0.092 0.000 0.238 31 R C 2.382 178.616 176.300 -0.109 0.000 1.136 31 R CA 1.614 57.632 56.100 -0.137 0.000 0.959 31 R CB -0.341 29.885 30.300 -0.123 0.000 0.856 31 R HN 0.229 nan 8.270 nan 0.000 0.437 32 L N 0.212 121.353 121.223 -0.137 0.000 2.012 32 L HA -0.148 4.137 4.340 -0.092 0.000 0.210 32 L C 1.846 178.772 176.870 0.093 0.000 1.073 32 L CA 1.809 56.635 54.840 -0.023 0.000 0.748 32 L CB -0.587 41.397 42.059 -0.124 0.000 0.891 32 L HN 0.130 nan 8.230 nan 0.000 0.431 33 F N 0.193 120.137 119.950 -0.009 0.000 2.186 33 F HA -0.102 4.368 4.527 -0.094 0.000 0.299 33 F C 2.422 178.182 175.800 -0.067 0.000 1.090 33 F CA 1.104 59.087 58.000 -0.027 0.000 1.307 33 F CB -1.052 37.908 39.000 -0.066 0.000 1.019 33 F HN 0.126 nan 8.300 nan 0.000 0.489 34 K N -0.321 120.131 120.400 0.086 0.000 2.062 34 K HA -0.068 4.197 4.320 -0.092 0.000 0.205 34 K C 2.186 178.711 176.600 -0.124 0.000 1.051 34 K CA 1.513 57.785 56.287 -0.025 0.000 0.941 34 K CB -0.308 32.159 32.500 -0.056 0.000 0.719 34 K HN 0.058 nan 8.250 nan 0.000 0.440 35 S N -0.254 115.326 115.700 -0.201 0.000 2.436 35 S HA -0.023 4.392 4.470 -0.092 0.000 0.228 35 S C 0.304 174.413 174.600 -0.817 0.000 1.014 35 S CA 0.623 58.530 58.200 -0.489 0.000 0.950 35 S CB 0.031 62.919 63.200 -0.520 0.000 0.784 35 S HN 0.307 nan 8.310 nan 0.000 0.504 36 H N -0.368 118.581 119.070 -0.201 0.000 2.651 36 H HA 0.238 4.744 4.556 -0.083 0.000 0.252 36 H C -2.506 172.756 175.328 -0.110 0.000 1.365 36 H CA -1.523 54.352 56.048 -0.289 0.000 1.539 36 H CB 1.017 30.433 29.762 -0.576 0.000 1.621 36 H HN 0.116 nan 8.280 nan 0.000 0.526 37 P HA -0.175 nan 4.420 nan 0.000 0.222 37 P C 1.758 179.081 177.300 0.039 0.000 1.147 37 P CA 0.979 64.094 63.100 0.024 0.000 0.790 37 P CB 0.417 32.112 31.700 -0.009 0.000 0.780 38 E N 0.027 120.245 120.200 0.030 0.000 2.267 38 E HA -0.188 4.107 4.350 -0.092 0.000 0.197 38 E C 1.408 178.043 176.600 0.059 0.000 0.998 38 E CA 2.044 58.480 56.400 0.060 0.000 0.830 38 E CB -1.624 28.133 29.700 0.094 0.000 0.751 38 E HN 0.329 nan 8.360 nan 0.000 0.491 39 T N -0.301 114.261 114.554 0.012 0.000 2.857 39 T HA -0.102 4.193 4.350 -0.092 0.000 0.266 39 T C 2.007 176.934 174.700 0.378 0.000 1.048 39 T CA 0.966 63.171 62.100 0.175 0.000 1.139 39 T CB -0.404 68.637 68.868 0.288 0.000 0.874 39 T HN 0.151 nan 8.240 nan 0.000 0.455 40 L N 1.699 123.019 121.223 0.162 0.000 2.141 40 L HA 0.135 4.420 4.340 -0.092 0.000 0.209 40 L C 2.447 179.343 176.870 0.043 0.000 1.094 40 L CA 1.891 56.601 54.840 -0.217 0.000 0.763 40 L CB -0.904 40.860 42.059 -0.493 0.000 0.908 40 L HN 0.301 nan 8.230 nan 0.000 0.437 41 E N -0.476 119.775 120.200 0.086 0.000 2.265 41 E HA -0.189 4.105 4.350 -0.092 0.000 0.196 41 E C 1.797 178.467 176.600 0.117 0.000 0.996 41 E CA 0.923 57.377 56.400 0.090 0.000 0.832 41 E CB -0.037 29.718 29.700 0.091 0.000 0.756 41 E HN 0.299 nan 8.360 nan 0.000 0.491 42 K N -0.289 120.208 120.400 0.162 0.000 2.439 42 K HA -0.033 4.232 4.320 -0.092 0.000 0.197 42 K C -0.327 176.198 176.600 -0.125 0.000 1.041 42 K CA 0.383 56.687 56.287 0.029 0.000 0.970 42 K CB -0.011 32.502 32.500 0.022 0.000 0.773 42 K HN 0.156 nan 8.250 nan 0.000 0.479 43 F N 1.418 121.381 119.950 0.022 0.000 2.308 43 F HA 0.146 4.619 4.527 -0.091 0.000 0.370 43 F C 1.007 176.736 175.800 -0.119 0.000 1.100 43 F CA -0.763 57.201 58.000 -0.060 0.000 1.108 43 F CB 1.184 40.206 39.000 0.037 0.000 1.293 43 F HN -0.165 nan 8.300 nan 0.000 0.478 44 D N 1.283 121.692 120.400 0.014 0.000 2.182 44 D HA -0.193 4.392 4.640 -0.092 0.000 0.201 44 D C 2.282 178.554 176.300 -0.047 0.000 0.986 44 D CA 1.149 55.142 54.000 -0.011 0.000 0.847 44 D CB -0.045 40.736 40.800 -0.030 0.000 0.942 44 D HN 0.477 nan 8.370 nan 0.000 0.467 45 R N -0.697 119.685 120.500 -0.196 0.000 2.127 45 R HA -0.126 4.159 4.340 -0.092 0.000 0.238 45 R C 1.002 177.073 176.300 -0.382 0.000 1.134 45 R CA 1.173 57.005 56.100 -0.447 0.000 0.975 45 R CB -0.015 29.755 30.300 -0.883 0.000 0.865 45 R HN 0.137 nan 8.270 nan 0.000 0.447 46 F N -0.463 119.509 119.950 0.036 0.000 2.767 46 F HA 0.202 4.672 4.527 -0.094 0.000 0.323 46 F C 1.284 176.909 175.800 -0.292 0.000 1.091 46 F CA -0.306 57.576 58.000 -0.197 0.000 1.192 46 F CB 0.275 39.060 39.000 -0.358 0.000 1.056 46 F HN -0.032 nan 8.300 nan 0.000 0.571 47 K N 1.025 121.438 120.400 0.021 0.000 2.515 47 K HA -0.136 4.129 4.320 -0.092 0.000 0.196 47 K C 1.513 178.107 176.600 -0.011 0.000 1.038 47 K CA 1.476 57.747 56.287 -0.027 0.000 0.967 47 K CB -0.804 31.705 32.500 0.014 0.000 0.780 47 K HN 0.437 nan 8.250 nan 0.000 0.483 48 H N 0.810 119.887 119.070 0.011 0.000 2.546 48 H HA 0.089 4.590 4.556 -0.091 0.000 0.277 48 H C 0.171 175.505 175.328 0.010 0.000 1.004 48 H CA -0.057 55.997 56.048 0.011 0.000 1.231 48 H CB -0.306 29.467 29.762 0.017 0.000 1.382 48 H HN 0.137 nan 8.280 nan 0.000 0.580 49 L N 2.246 123.214 121.223 -0.425 0.000 2.315 49 L HA 0.133 4.418 4.340 -0.092 0.000 0.283 49 L C 0.690 177.478 176.870 -0.136 0.000 1.089 49 L CA -0.297 54.367 54.840 -0.294 0.000 0.833 49 L CB 1.079 42.934 42.059 -0.339 0.000 1.170 49 L HN 0.001 nan 8.230 nan 0.000 0.442 50 K N 1.022 121.383 120.400 -0.065 0.000 2.380 50 K HA 0.189 4.454 4.320 -0.092 0.000 0.198 50 K C 0.485 177.067 176.600 -0.030 0.000 1.070 50 K CA 0.210 56.474 56.287 -0.038 0.000 1.040 50 K CB 0.916 33.409 32.500 -0.011 0.000 0.903 50 K HN 0.718 nan 8.250 nan 0.000 0.549 51 T N -3.100 111.436 114.554 -0.030 0.000 2.896 51 T HA 0.295 4.590 4.350 -0.092 0.000 0.297 51 T C 0.921 175.607 174.700 -0.025 0.000 1.108 51 T CA -0.750 61.336 62.100 -0.023 0.000 1.004 51 T CB 2.627 71.486 68.868 -0.015 0.000 1.159 51 T HN 0.008 nan 8.240 nan 0.000 0.499 52 E N 0.719 120.906 120.200 -0.022 0.000 2.110 52 E HA -0.094 4.201 4.350 -0.092 0.000 0.193 52 E C 2.200 178.784 176.600 -0.027 0.000 0.988 52 E CA 1.323 57.708 56.400 -0.025 0.000 0.804 52 E CB -0.486 29.197 29.700 -0.029 0.000 0.745 52 E HN 0.779 nan 8.360 nan 0.000 0.458 53 A N 0.980 123.787 122.820 -0.022 0.000 1.933 53 A HA -0.227 4.038 4.320 -0.092 0.000 0.218 53 A C 1.904 179.480 177.584 -0.014 0.000 1.175 53 A CA 1.660 53.686 52.037 -0.018 0.000 0.628 53 A CB -0.464 18.529 19.000 -0.012 0.000 0.814 53 A HN 0.337 nan 8.150 nan 0.000 0.444 54 E N -0.675 119.517 120.200 -0.013 0.000 2.072 54 E HA -0.161 4.134 4.350 -0.092 0.000 0.191 54 E C 2.086 178.671 176.600 -0.025 0.000 0.985 54 E CA 1.378 57.774 56.400 -0.006 0.000 0.801 54 E CB -0.265 29.431 29.700 -0.006 0.000 0.750 54 E HN 0.667 nan 8.360 nan 0.000 0.452 55 M N 0.565 120.139 119.600 -0.044 0.000 2.086 55 M HA -0.193 4.232 4.480 -0.092 0.000 0.261 55 M C 2.141 178.405 176.300 -0.061 0.000 1.067 55 M CA 1.526 56.789 55.300 -0.062 0.000 1.116 55 M CB -0.176 32.405 32.600 -0.033 0.000 1.348 55 M HN -0.073 nan 8.290 nan 0.000 0.407 56 K N 0.061 120.433 120.400 -0.047 0.000 2.211 56 K HA -0.038 4.227 4.320 -0.092 0.000 0.203 56 K C 1.781 178.362 176.600 -0.030 0.000 1.050 56 K CA 1.204 57.463 56.287 -0.046 0.000 0.945 56 K CB -0.104 32.372 32.500 -0.041 0.000 0.732 56 K HN 0.296 nan 8.250 nan 0.000 0.451 57 A N 0.731 123.543 122.820 -0.015 0.000 2.218 57 A HA 0.019 4.284 4.320 -0.092 0.000 0.209 57 A C 0.918 178.514 177.584 0.020 0.000 1.168 57 A CA 0.051 52.090 52.037 0.003 0.000 0.804 57 A CB 0.165 19.172 19.000 0.012 0.000 0.834 57 A HN 0.113 nan 8.150 nan 0.000 0.482 58 S N 0.052 115.761 115.700 0.016 0.000 2.448 58 S HA 0.228 4.643 4.470 -0.092 0.000 0.279 58 S C 0.911 175.538 174.600 0.046 0.000 1.195 58 S CA -0.208 58.024 58.200 0.053 0.000 1.051 58 S CB 0.801 64.031 63.200 0.050 0.000 0.948 58 S HN 0.438 nan 8.310 nan 0.000 0.493 59 E N 3.875 124.117 120.200 0.071 0.000 2.152 59 E HA -0.088 4.207 4.350 -0.092 0.000 0.192 59 E C 1.260 177.924 176.600 0.107 0.000 0.983 59 E CA 1.451 57.892 56.400 0.067 0.000 0.818 59 E CB -0.105 29.632 29.700 0.062 0.000 0.758 59 E HN 0.820 nan 8.360 nan 0.000 0.467 60 D N -0.925 119.576 120.400 0.168 0.000 2.144 60 D HA -0.139 4.446 4.640 -0.092 0.000 0.200 60 D C 1.766 178.267 176.300 0.335 0.000 0.978 60 D CA 0.736 54.897 54.000 0.268 0.000 0.833 60 D CB -0.089 40.905 40.800 0.324 0.000 0.961 60 D HN 0.236 nan 8.370 nan 0.000 0.470 61 L N 0.961 122.264 121.223 0.133 0.000 2.046 61 L HA -0.095 4.190 4.340 -0.092 0.000 0.208 61 L C 2.090 178.903 176.870 -0.096 0.000 1.077 61 L CA 1.828 56.476 54.840 -0.319 0.000 0.747 61 L CB -0.631 41.106 42.059 -0.537 0.000 0.896 61 L HN -0.071 nan 8.230 nan 0.000 0.432 62 K N -0.582 119.803 120.400 -0.027 0.000 2.057 62 K HA -0.220 4.045 4.320 -0.092 0.000 0.207 62 K C 2.172 178.800 176.600 0.048 0.000 1.049 62 K CA 1.612 57.895 56.287 -0.007 0.000 0.931 62 K CB -0.053 32.448 32.500 0.001 0.000 0.714 62 K HN 0.291 nan 8.250 nan 0.000 0.440 63 K N -0.673 119.790 120.400 0.104 0.000 2.032 63 K HA -0.221 4.044 4.320 -0.092 0.000 0.209 63 K C 2.229 178.938 176.600 0.182 0.000 1.048 63 K CA 1.858 58.227 56.287 0.137 0.000 0.927 63 K CB -0.302 32.298 32.500 0.166 0.000 0.712 63 K HN 0.266 nan 8.250 nan 0.000 0.441 64 H N -0.088 119.074 119.070 0.153 0.000 2.389 64 H HA -0.036 4.464 4.556 -0.093 0.000 0.299 64 H C 1.960 177.355 175.328 0.112 0.000 1.081 64 H CA 1.649 57.813 56.048 0.192 0.000 1.345 64 H CB -0.440 29.543 29.762 0.368 0.000 1.393 64 H HN 0.301 nan 8.280 nan 0.000 0.520 65 G N -0.413 108.401 108.800 0.024 0.000 2.440 65 G HA2 -0.239 3.666 3.960 -0.092 0.000 0.218 65 G HA3 -0.239 3.666 3.960 -0.092 0.000 0.218 65 G C 1.838 176.719 174.900 -0.031 0.000 1.154 65 G CA 1.191 46.266 45.100 -0.042 0.000 0.767 65 G HN 0.370 nan 8.290 nan 0.000 0.552 66 V N 0.830 120.741 119.914 -0.005 0.000 2.343 66 V HA -0.178 3.887 4.120 -0.092 0.000 0.247 66 V C 3.148 179.240 176.094 -0.002 0.000 1.051 66 V CA 2.327 64.632 62.300 0.008 0.000 1.036 66 V CB -0.924 30.915 31.823 0.025 0.000 0.654 66 V HN 0.386 nan 8.190 nan 0.000 0.451 67 T N 0.081 114.614 114.554 -0.034 0.000 2.684 67 T HA -0.191 4.104 4.350 -0.092 0.000 0.267 67 T C 1.937 176.596 174.700 -0.067 0.000 1.036 67 T CA 1.800 63.870 62.100 -0.051 0.000 1.148 67 T CB -0.266 68.540 68.868 -0.104 0.000 0.863 67 T HN 0.279 nan 8.240 nan 0.000 0.436 68 V N 1.375 121.206 119.914 -0.137 0.000 2.261 68 V HA -0.097 3.968 4.120 -0.092 0.000 0.246 68 V C 2.481 178.588 176.094 0.021 0.000 1.047 68 V CA 1.520 63.792 62.300 -0.048 0.000 1.015 68 V CB -0.602 31.199 31.823 -0.037 0.000 0.642 68 V HN 0.445 nan 8.190 nan 0.000 0.446 69 L N -0.491 120.765 121.223 0.055 0.000 2.217 69 L HA -0.117 4.168 4.340 -0.092 0.000 0.211 69 L C 2.562 179.552 176.870 0.201 0.000 1.107 69 L CA 1.462 56.407 54.840 0.175 0.000 0.783 69 L CB -0.879 41.275 42.059 0.158 0.000 0.919 69 L HN 0.384 nan 8.230 nan 0.000 0.442 70 T N 0.096 114.714 114.554 0.106 0.000 2.777 70 T HA -0.139 4.155 4.350 -0.092 0.000 0.266 70 T C 2.047 176.782 174.700 0.059 0.000 1.040 70 T CA 1.353 63.510 62.100 0.093 0.000 1.141 70 T CB -0.122 68.783 68.868 0.061 0.000 0.868 70 T HN 0.439 nan 8.240 nan 0.000 0.444 71 A N 1.155 123.997 122.820 0.037 0.000 1.898 71 A HA 0.023 4.288 4.320 -0.092 0.000 0.216 71 A C 2.223 179.781 177.584 -0.044 0.000 1.181 71 A CA 1.137 53.184 52.037 0.016 0.000 0.620 71 A CB -0.749 18.275 19.000 0.040 0.000 0.819 71 A HN 0.395 nan 8.150 nan 0.000 0.442 72 L N 0.141 121.309 121.223 -0.092 0.000 2.056 72 L HA 0.018 4.303 4.340 -0.092 0.000 0.207 72 L C 2.381 178.993 176.870 -0.430 0.000 1.078 72 L CA 2.185 56.848 54.840 -0.294 0.000 0.749 72 L CB -1.064 40.794 42.059 -0.335 0.000 0.901 72 L HN 0.299 nan 8.230 nan 0.000 0.433 73 G N -1.028 107.597 108.800 -0.292 0.000 2.418 73 G HA2 -0.268 3.637 3.960 -0.092 0.000 0.217 73 G HA3 -0.268 3.637 3.960 -0.092 0.000 0.217 73 G C 1.598 176.355 174.900 -0.239 0.000 1.158 73 G CA 0.797 45.661 45.100 -0.392 0.000 0.771 73 G HN 0.618 nan 8.290 nan 0.000 0.545 74 A N 0.498 123.256 122.820 -0.103 0.000 1.930 74 A HA 0.096 4.361 4.320 -0.092 0.000 0.217 74 A C 2.391 179.927 177.584 -0.080 0.000 1.175 74 A CA 1.185 53.186 52.037 -0.060 0.000 0.627 74 A CB -0.292 18.699 19.000 -0.015 0.000 0.815 74 A HN 0.384 nan 8.150 nan 0.000 0.443 75 I N -0.407 120.103 120.570 -0.100 0.000 2.202 75 I HA -0.230 3.885 4.170 -0.092 0.000 0.242 75 I C 2.329 178.405 176.117 -0.069 0.000 1.091 75 I CA 1.016 62.291 61.300 -0.042 0.000 1.368 75 I CB -0.273 37.701 38.000 -0.043 0.000 1.058 75 I HN 0.279 nan 8.210 nan 0.000 0.410 76 L N 0.384 121.479 121.223 -0.213 0.000 2.083 76 L HA -0.221 4.064 4.340 -0.092 0.000 0.209 76 L C 2.311 179.044 176.870 -0.229 0.000 1.083 76 L CA 1.495 56.222 54.840 -0.189 0.000 0.752 76 L CB -0.572 41.246 42.059 -0.402 0.000 0.899 76 L HN 0.172 nan 8.230 nan 0.000 0.433 77 K N -0.247 120.027 120.400 -0.210 0.000 2.442 77 K HA -0.082 4.183 4.320 -0.092 0.000 0.198 77 K C 1.679 178.157 176.600 -0.204 0.000 1.042 77 K CA 0.496 56.682 56.287 -0.169 0.000 0.958 77 K CB 0.112 32.556 32.500 -0.093 0.000 0.766 77 K HN 0.122 nan 8.250 nan 0.000 0.474 78 K N 0.881 121.162 120.400 -0.198 0.000 2.459 78 K HA 0.008 4.273 4.320 -0.092 0.000 0.193 78 K C -0.071 176.307 176.600 -0.369 0.000 1.030 78 K CA 0.339 56.518 56.287 -0.180 0.000 1.026 78 K CB 0.141 32.612 32.500 -0.050 0.000 0.809 78 K HN 0.072 nan 8.250 nan 0.000 0.504 79 K N 0.032 119.944 120.400 -0.814 0.000 3.257 79 K HA -0.254 4.011 4.320 -0.092 0.000 0.270 79 K C 0.705 176.673 176.600 -1.053 0.000 0.984 79 K CA 0.249 55.457 56.287 -1.798 0.000 0.739 79 K CB -1.915 29.676 32.500 -1.516 0.000 1.351 79 K HN 0.505 nan 8.250 nan 0.000 0.463 80 G N -0.398 108.020 108.800 -0.637 0.000 2.268 80 G HA2 -0.342 3.563 3.960 -0.092 0.000 0.240 80 G HA3 -0.342 3.563 3.960 -0.092 0.000 0.240 80 G C -0.011 174.357 174.900 -0.888 0.000 1.010 80 G CA 0.441 45.175 45.100 -0.610 0.000 0.618 80 G HN 0.608 nan 8.290 nan 0.000 0.516 81 H N 1.295 120.121 119.070 -0.406 0.000 2.768 81 H HA 0.438 4.941 4.556 -0.088 0.000 0.228 81 H C 1.302 176.552 175.328 -0.130 0.000 1.812 81 H CA 0.521 56.424 56.048 -0.241 0.000 1.273 81 H CB -0.590 29.072 29.762 -0.166 0.000 1.631 81 H HN 0.797 nan 8.280 nan 0.000 0.526 82 H N -0.940 118.138 119.070 0.012 0.000 2.512 82 H HA 0.128 4.627 4.556 -0.094 0.000 0.276 82 H C 1.216 176.555 175.328 0.018 0.000 1.126 82 H CA -0.073 55.981 56.048 0.010 0.000 1.060 82 H CB 0.588 30.354 29.762 0.008 0.000 1.646 82 H HN 0.358 nan 8.280 nan 0.000 0.571 83 E N 2.547 122.878 120.200 0.219 0.000 2.085 83 E HA -0.175 4.120 4.350 -0.092 0.000 0.194 83 E C 2.319 178.972 176.600 0.089 0.000 0.994 83 E CA 1.931 58.419 56.400 0.147 0.000 0.801 83 E CB -0.228 29.526 29.700 0.091 0.000 0.743 83 E HN 0.524 nan 8.360 nan 0.000 0.453 84 A N 0.134 123.000 122.820 0.076 0.000 1.972 84 A HA -0.162 4.102 4.320 -0.092 0.000 0.219 84 A C 1.989 179.600 177.584 0.045 0.000 1.169 84 A CA 1.780 53.847 52.037 0.050 0.000 0.635 84 A CB -0.525 18.499 19.000 0.040 0.000 0.810 84 A HN 0.284 nan 8.150 nan 0.000 0.446 85 E N -0.671 119.563 120.200 0.056 0.000 2.158 85 E HA 0.005 4.300 4.350 -0.092 0.000 0.191 85 E C 1.673 178.284 176.600 0.019 0.000 0.982 85 E CA 0.416 56.840 56.400 0.041 0.000 0.823 85 E CB -0.189 29.539 29.700 0.046 0.000 0.766 85 E HN 0.398 nan 8.360 nan 0.000 0.468 86 L N 0.885 122.105 121.223 -0.005 0.000 2.179 86 L HA -0.006 4.279 4.340 -0.092 0.000 0.208 86 L C 1.929 178.782 176.870 -0.028 0.000 1.096 86 L CA 1.404 56.207 54.840 -0.062 0.000 0.779 86 L CB -0.540 41.440 42.059 -0.132 0.000 0.922 86 L HN 0.022 nan 8.230 nan 0.000 0.443 87 K N -0.038 120.363 120.400 0.002 0.000 2.015 87 K HA -0.202 4.063 4.320 -0.092 0.000 0.216 87 K C -0.442 176.164 176.600 0.011 0.000 1.052 87 K CA 2.275 58.566 56.287 0.008 0.000 0.937 87 K CB -1.045 31.465 32.500 0.016 0.000 0.719 87 K HN 0.268 nan 8.250 nan 0.000 0.446 88 P HA -0.155 nan 4.420 nan 0.000 0.217 88 P C 1.533 178.871 177.300 0.063 0.000 1.151 88 P CA 1.029 64.149 63.100 0.034 0.000 0.828 88 P CB -0.014 31.712 31.700 0.043 0.000 0.788 89 L N 0.217 121.482 121.223 0.070 0.000 2.027 89 L HA -0.042 4.243 4.340 -0.092 0.000 0.206 89 L C 2.525 179.470 176.870 0.126 0.000 1.074 89 L CA 2.086 56.994 54.840 0.114 0.000 0.745 89 L CB -1.501 40.568 42.059 0.017 0.000 0.898 89 L HN -0.101 nan 8.230 nan 0.000 0.433 90 A N -1.030 121.818 122.820 0.046 0.000 1.908 90 A HA -0.273 3.992 4.320 -0.092 0.000 0.218 90 A C 2.181 179.785 177.584 0.033 0.000 1.181 90 A CA 1.958 54.063 52.037 0.113 0.000 0.627 90 A CB -0.639 18.404 19.000 0.072 0.000 0.818 90 A HN 0.667 nan 8.150 nan 0.000 0.445 91 Q N 0.005 119.789 119.800 -0.026 0.000 2.050 91 Q HA -0.156 4.129 4.340 -0.092 0.000 0.202 91 Q C 2.520 178.411 176.000 -0.183 0.000 0.980 91 Q CA 2.084 57.813 55.803 -0.123 0.000 0.840 91 Q CB -0.314 28.379 28.738 -0.076 0.000 0.898 91 Q HN 0.857 nan 8.270 nan 0.000 0.424 92 S N -0.212 115.442 115.700 -0.077 0.000 2.387 92 S HA -0.158 4.257 4.470 -0.092 0.000 0.226 92 S C 1.551 175.942 174.600 -0.347 0.000 1.026 92 S CA 1.137 59.196 58.200 -0.235 0.000 0.972 92 S CB -0.363 62.754 63.200 -0.137 0.000 0.814 92 S HN 0.391 nan 8.310 nan 0.000 0.477 93 H N 1.734 120.742 119.070 -0.104 0.000 2.428 93 H HA 0.412 4.912 4.556 -0.093 0.000 0.296 93 H C 2.424 177.603 175.328 -0.248 0.000 1.062 93 H CA 1.086 57.145 56.048 0.017 0.000 1.350 93 H CB -0.510 29.377 29.762 0.209 0.000 1.403 93 H HN 0.576 nan 8.280 nan 0.000 0.533 94 A N -0.091 122.402 122.820 -0.545 0.000 1.854 94 A HA -0.135 4.130 4.320 -0.092 0.000 0.214 94 A C 2.425 179.327 177.584 -1.136 0.000 1.192 94 A CA 2.066 53.346 52.037 -1.260 0.000 0.611 94 A CB -0.791 17.141 19.000 -1.780 0.000 0.832 94 A HN 0.541 nan 8.150 nan 0.000 0.442 95 T N -3.668 110.369 114.554 -0.862 0.000 3.040 95 T HA 0.153 4.448 4.350 -0.092 0.000 0.252 95 T C 1.735 176.235 174.700 -0.334 0.000 1.064 95 T CA 1.243 62.972 62.100 -0.619 0.000 1.110 95 T CB 0.117 68.744 68.868 -0.401 0.000 0.921 95 T HN 0.406 nan 8.240 nan 0.000 0.480 96 K N -0.424 119.730 120.400 -0.411 0.000 2.225 96 K HA 0.091 4.356 4.320 -0.092 0.000 0.204 96 K C 2.156 178.563 176.600 -0.322 0.000 1.047 96 K CA 0.187 56.245 56.287 -0.382 0.000 0.970 96 K CB 0.170 32.332 32.500 -0.564 0.000 0.939 96 K HN 0.298 nan 8.250 nan 0.000 0.472 97 H N 1.520 120.445 119.070 -0.242 0.000 2.512 97 H HA 0.121 4.620 4.556 -0.095 0.000 0.279 97 H C -0.063 175.151 175.328 -0.189 0.000 0.999 97 H CA 0.640 56.532 56.048 -0.260 0.000 1.283 97 H CB 0.360 29.869 29.762 -0.422 0.000 1.421 97 H HN 0.109 nan 8.280 nan 0.000 0.554 98 K N 0.365 120.703 120.400 -0.104 0.000 3.239 98 K HA -0.128 4.137 4.320 -0.092 0.000 0.270 98 K C -0.689 175.887 176.600 -0.041 0.000 1.049 98 K CA 0.236 56.478 56.287 -0.074 0.000 0.769 98 K CB -2.046 30.438 32.500 -0.027 0.000 1.305 98 K HN 0.227 nan 8.250 nan 0.000 0.469 99 I N 1.510 122.084 120.570 0.006 0.000 2.312 99 I HA 0.237 4.352 4.170 -0.092 0.000 0.290 99 I C -1.821 174.310 176.117 0.023 0.000 1.008 99 I CA -2.843 58.476 61.300 0.032 0.000 1.226 99 I CB 0.711 38.854 38.000 0.239 0.000 1.371 99 I HN -0.107 nan 8.210 nan 0.000 0.468 100 P HA 0.176 nan 4.420 nan 0.000 0.269 100 P C 1.372 178.575 177.300 -0.162 0.000 1.209 100 P CA -0.368 62.609 63.100 -0.205 0.000 0.776 100 P CB 1.020 32.429 31.700 -0.485 0.000 0.876 101 I N 1.619 122.094 120.570 -0.159 0.000 2.236 101 I HA -0.262 3.852 4.170 -0.092 0.000 0.249 101 I C 2.020 178.005 176.117 -0.219 0.000 1.102 101 I CA 1.893 63.027 61.300 -0.276 0.000 1.365 101 I CB -1.143 36.668 38.000 -0.315 0.000 1.051 101 I HN 0.470 nan 8.210 nan 0.000 0.420 102 K N 0.887 121.150 120.400 -0.229 0.000 2.103 102 K HA -0.183 4.082 4.320 -0.092 0.000 0.207 102 K C 2.134 178.397 176.600 -0.561 0.000 1.048 102 K CA 1.580 57.647 56.287 -0.367 0.000 0.930 102 K CB -0.552 31.768 32.500 -0.300 0.000 0.716 102 K HN 0.428 nan 8.250 nan 0.000 0.444 103 Y N -0.146 119.880 120.300 -0.458 0.000 2.439 103 Y HA -0.088 4.409 4.550 -0.088 0.000 0.292 103 Y C 1.714 177.560 175.900 -0.089 0.000 1.130 103 Y CA 0.076 58.015 58.100 -0.268 0.000 1.254 103 Y CB 0.066 38.572 38.460 0.077 0.000 1.000 103 Y HN -0.026 nan 8.280 nan 0.000 0.554 104 L N 0.034 121.290 121.223 0.054 0.000 2.156 104 L HA -0.177 4.108 4.340 -0.092 0.000 0.208 104 L C 2.427 179.334 176.870 0.061 0.000 1.095 104 L CA 1.119 56.015 54.840 0.093 0.000 0.770 104 L CB -0.391 41.683 42.059 0.025 0.000 0.914 104 L HN 0.287 nan 8.230 nan 0.000 0.439 105 E N 0.793 120.946 120.200 -0.077 0.000 2.077 105 E HA -0.214 4.081 4.350 -0.092 0.000 0.193 105 E C 2.242 178.889 176.600 0.077 0.000 0.989 105 E CA 1.308 57.684 56.400 -0.041 0.000 0.800 105 E CB -0.119 29.501 29.700 -0.132 0.000 0.746 105 E HN 0.472 nan 8.360 nan 0.000 0.452 106 F N 0.586 120.514 119.950 -0.038 0.000 2.102 106 F HA -0.169 4.323 4.527 -0.060 0.000 0.298 106 F C 2.573 178.374 175.800 0.002 0.000 1.105 106 F CA 0.410 58.311 58.000 -0.165 0.000 1.239 106 F CB -0.115 38.591 39.000 -0.489 0.000 0.991 106 F HN 0.114 nan 8.300 nan 0.000 0.474 107 I N -0.541 120.172 120.570 0.239 0.000 2.546 107 I HA -0.248 3.867 4.170 -0.092 0.000 0.255 107 I C 2.228 178.431 176.117 0.144 0.000 1.163 107 I CA 0.889 62.297 61.300 0.180 0.000 1.457 107 I CB -0.117 37.993 38.000 0.183 0.000 1.092 107 I HN 0.029 nan 8.210 nan 0.000 0.434 108 S N 0.734 116.520 115.700 0.144 0.000 2.368 108 S HA -0.174 4.241 4.470 -0.092 0.000 0.225 108 S C 1.797 176.487 174.600 0.149 0.000 1.030 108 S CA 1.189 59.463 58.200 0.124 0.000 0.999 108 S CB -0.236 63.036 63.200 0.121 0.000 0.844 108 S HN 0.476 nan 8.310 nan 0.000 0.459 109 E N 1.548 121.852 120.200 0.173 0.000 2.077 109 E HA -0.061 4.234 4.350 -0.092 0.000 0.193 109 E C 2.364 179.075 176.600 0.185 0.000 0.989 109 E CA 1.106 57.618 56.400 0.187 0.000 0.800 109 E CB -0.520 29.308 29.700 0.214 0.000 0.746 109 E HN 0.498 nan 8.360 nan 0.000 0.452 110 A N 1.205 124.120 122.820 0.159 0.000 1.902 110 A HA -0.145 4.120 4.320 -0.092 0.000 0.217 110 A C 2.355 180.020 177.584 0.136 0.000 1.181 110 A CA 1.114 53.223 52.037 0.120 0.000 0.623 110 A CB -0.671 18.368 19.000 0.066 0.000 0.818 110 A HN 0.167 nan 8.150 nan 0.000 0.443 111 I N -0.336 120.310 120.570 0.127 0.000 2.163 111 I HA -0.290 3.825 4.170 -0.092 0.000 0.243 111 I C 2.313 178.509 176.117 0.133 0.000 1.085 111 I CA 1.531 62.907 61.300 0.127 0.000 1.347 111 I CB -0.334 37.746 38.000 0.132 0.000 1.044 111 I HN 0.305 nan 8.210 nan 0.000 0.408 112 I N -0.335 120.349 120.570 0.191 0.000 2.226 112 I HA -0.341 3.774 4.170 -0.092 0.000 0.245 112 I C 2.713 178.985 176.117 0.258 0.000 1.100 112 I CA 1.337 62.801 61.300 0.274 0.000 1.374 112 I CB -0.651 37.544 38.000 0.324 0.000 1.057 112 I HN 0.371 nan 8.210 nan 0.000 0.413 113 H N 0.798 119.953 119.070 0.141 0.000 2.321 113 H HA -0.118 4.382 4.556 -0.093 0.000 0.300 113 H C 2.292 177.670 175.328 0.084 0.000 1.087 113 H CA 1.927 58.051 56.048 0.127 0.000 1.319 113 H CB 0.112 29.919 29.762 0.076 0.000 1.379 113 H HN 0.122 nan 8.280 nan 0.000 0.501 114 V N 1.356 121.359 119.914 0.149 0.000 2.427 114 V HA -0.226 3.839 4.120 -0.092 0.000 0.248 114 V C 2.993 179.019 176.094 -0.113 0.000 1.051 114 V CA 1.240 63.551 62.300 0.019 0.000 1.048 114 V CB -0.522 31.312 31.823 0.018 0.000 0.666 114 V HN 0.313 nan 8.190 nan 0.000 0.456 115 L N -0.622 120.513 121.223 -0.147 0.000 2.093 115 L HA -0.189 4.096 4.340 -0.092 0.000 0.208 115 L C 2.562 179.217 176.870 -0.358 0.000 1.085 115 L CA 1.847 56.481 54.840 -0.343 0.000 0.755 115 L CB -0.685 40.859 42.059 -0.859 0.000 0.904 115 L HN 0.451 nan 8.230 nan 0.000 0.435 116 H N -0.463 118.474 119.070 -0.222 0.000 2.357 116 H HA -0.119 4.383 4.556 -0.091 0.000 0.301 116 H C 2.402 177.674 175.328 -0.094 0.000 1.082 116 H CA 1.816 57.916 56.048 0.087 0.000 1.342 116 H CB 0.164 30.030 29.762 0.173 0.000 1.389 116 H HN 0.115 nan 8.280 nan 0.000 0.511 117 S N -0.030 115.529 115.700 -0.235 0.000 2.356 117 S HA -0.099 4.315 4.470 -0.092 0.000 0.223 117 S C 2.047 176.448 174.600 -0.333 0.000 1.032 117 S CA 1.444 59.479 58.200 -0.275 0.000 1.005 117 S CB -0.073 63.004 63.200 -0.206 0.000 0.867 117 S HN 0.462 nan 8.310 nan 0.000 0.449 118 R N -0.155 120.071 120.500 -0.457 0.000 2.210 118 R HA 0.112 4.397 4.340 -0.092 0.000 0.203 118 R C 0.084 175.875 176.300 -0.849 0.000 1.010 118 R CA 0.706 56.378 56.100 -0.713 0.000 1.008 118 R CB 0.163 29.851 30.300 -1.019 0.000 0.923 118 R HN 0.420 nan 8.270 nan 0.000 0.469 119 H N -0.587 118.408 119.070 -0.125 0.000 2.716 119 H HA 0.173 4.674 4.556 -0.093 0.000 0.230 119 H C -2.034 173.289 175.328 -0.009 0.000 1.401 119 H CA -1.796 54.215 56.048 -0.061 0.000 1.168 119 H CB 0.910 30.638 29.762 -0.056 0.000 1.935 119 H HN 0.068 nan 8.280 nan 0.000 0.538 120 P HA -0.112 nan 4.420 nan 0.000 0.217 120 P C 1.765 179.106 177.300 0.068 0.000 1.150 120 P CA 1.294 64.361 63.100 -0.056 0.000 0.832 120 P CB 0.008 31.603 31.700 -0.176 0.000 0.787 121 G N -0.185 108.659 108.800 0.073 0.000 2.509 121 G HA2 -0.145 3.760 3.960 -0.092 0.000 0.218 121 G HA3 -0.145 3.760 3.960 -0.092 0.000 0.218 121 G C 1.019 176.002 174.900 0.138 0.000 1.124 121 G CA 0.507 45.659 45.100 0.087 0.000 0.776 121 G HN 0.238 nan 8.290 nan 0.000 0.547 122 D N -0.986 119.537 120.400 0.205 0.000 2.440 122 D HA 0.159 4.744 4.640 -0.092 0.000 0.216 122 D C -0.577 175.955 176.300 0.387 0.000 1.150 122 D CA -0.285 53.884 54.000 0.280 0.000 0.832 122 D CB 0.564 41.526 40.800 0.270 0.000 0.992 122 D HN 0.237 nan 8.370 nan 0.000 0.502 123 F N 1.076 121.096 119.950 0.118 0.000 2.556 123 F HA 0.322 4.792 4.527 -0.095 0.000 0.384 123 F C 0.780 176.667 175.800 0.145 0.000 1.493 123 F CA -0.743 57.339 58.000 0.137 0.000 1.119 123 F CB 0.491 39.589 39.000 0.163 0.000 1.280 123 F HN -0.206 nan 8.300 nan 0.000 0.525 124 G N 0.448 109.281 108.800 0.054 0.000 2.631 124 G HA2 0.333 4.238 3.960 -0.092 0.000 0.271 124 G HA3 0.333 4.238 3.960 -0.092 0.000 0.271 124 G C 1.113 175.927 174.900 -0.143 0.000 1.302 124 G CA 0.062 45.157 45.100 -0.008 0.000 1.002 124 G HN 0.473 nan 8.290 nan 0.000 0.519 125 A N -0.289 122.470 122.820 -0.102 0.000 1.933 125 A HA -0.076 4.189 4.320 -0.092 0.000 0.218 125 A C 2.076 179.562 177.584 -0.162 0.000 1.175 125 A CA 2.279 54.231 52.037 -0.141 0.000 0.628 125 A CB -0.571 18.379 19.000 -0.082 0.000 0.814 125 A HN 0.708 nan 8.150 nan 0.000 0.444 126 D N 0.764 121.094 120.400 -0.117 0.000 2.104 126 D HA -0.099 4.486 4.640 -0.092 0.000 0.194 126 D C 1.837 178.055 176.300 -0.137 0.000 0.994 126 D CA 1.739 55.678 54.000 -0.102 0.000 0.830 126 D CB -0.926 39.836 40.800 -0.063 0.000 0.959 126 D HN 0.385 nan 8.370 nan 0.000 0.452 127 A N 0.318 123.040 122.820 -0.163 0.000 1.969 127 A HA -0.175 4.090 4.320 -0.092 0.000 0.218 127 A C 2.298 179.620 177.584 -0.438 0.000 1.169 127 A CA 1.477 53.412 52.037 -0.169 0.000 0.635 127 A CB -0.680 18.309 19.000 -0.017 0.000 0.810 127 A HN 0.281 nan 8.150 nan 0.000 0.445 128 Q N -0.679 118.662 119.800 -0.766 0.000 2.084 128 Q HA -0.102 4.183 4.340 -0.092 0.000 0.202 128 Q C 2.184 178.016 176.000 -0.281 0.000 0.978 128 Q CA 1.290 56.614 55.803 -0.799 0.000 0.844 128 Q CB -0.412 27.959 28.738 -0.612 0.000 0.898 128 Q HN 0.677 nan 8.270 nan 0.000 0.426 129 G N 0.470 109.146 108.800 -0.208 0.000 2.408 129 G HA2 -0.197 3.708 3.960 -0.092 0.000 0.217 129 G HA3 -0.197 3.708 3.960 -0.092 0.000 0.217 129 G C 1.464 176.298 174.900 -0.109 0.000 1.150 129 G CA 0.763 45.789 45.100 -0.123 0.000 0.776 129 G HN 0.410 nan 8.290 nan 0.000 0.542 130 A N 0.345 123.094 122.820 -0.119 0.000 1.898 130 A HA 0.034 4.299 4.320 -0.092 0.000 0.216 130 A C 2.300 179.826 177.584 -0.097 0.000 1.181 130 A CA 2.168 54.128 52.037 -0.129 0.000 0.620 130 A CB -0.346 18.592 19.000 -0.104 0.000 0.819 130 A HN 0.379 nan 8.150 nan 0.000 0.442 131 M N 0.697 120.307 119.600 0.017 0.000 2.175 131 M HA -0.103 4.322 4.480 -0.092 0.000 0.264 131 M C 1.740 178.085 176.300 0.075 0.000 1.063 131 M CA 1.826 57.200 55.300 0.124 0.000 1.119 131 M CB -0.870 31.975 32.600 0.409 0.000 1.377 131 M HN 0.600 nan 8.290 nan 0.000 0.415 132 N N -0.059 118.668 118.700 0.045 0.000 2.104 132 N HA -0.217 4.468 4.740 -0.092 0.000 0.190 132 N C 1.582 177.088 175.510 -0.006 0.000 1.024 132 N CA 1.503 54.571 53.050 0.031 0.000 0.853 132 N CB -0.009 38.483 38.487 0.008 0.000 1.008 132 N HN 0.465 nan 8.380 nan 0.000 0.424 133 K N 0.401 120.763 120.400 -0.063 0.000 2.057 133 K HA -0.069 4.196 4.320 -0.092 0.000 0.207 133 K C 2.166 178.702 176.600 -0.107 0.000 1.049 133 K CA 1.218 57.444 56.287 -0.102 0.000 0.931 133 K CB -0.147 32.249 32.500 -0.173 0.000 0.714 133 K HN 0.216 nan 8.250 nan 0.000 0.440 134 A N 1.373 124.104 122.820 -0.147 0.000 1.902 134 A HA -0.116 4.149 4.320 -0.092 0.000 0.217 134 A C 2.095 179.720 177.584 0.068 0.000 1.181 134 A CA 1.230 53.213 52.037 -0.090 0.000 0.623 134 A CB -0.550 18.399 19.000 -0.084 0.000 0.818 134 A HN 0.153 nan 8.150 nan 0.000 0.443 135 L N -0.871 120.383 121.223 0.052 0.000 2.156 135 L HA -0.126 4.159 4.340 -0.092 0.000 0.208 135 L C 2.539 179.506 176.870 0.162 0.000 1.095 135 L CA 1.052 55.952 54.840 0.099 0.000 0.770 135 L CB -0.574 41.520 42.059 0.058 0.000 0.914 135 L HN 0.448 nan 8.230 nan 0.000 0.439 136 E N 0.280 120.533 120.200 0.088 0.000 2.058 136 E HA -0.269 4.026 4.350 -0.092 0.000 0.194 136 E C 2.149 178.798 176.600 0.081 0.000 0.997 136 E CA 1.289 57.728 56.400 0.065 0.000 0.801 136 E CB -0.183 29.531 29.700 0.022 0.000 0.746 136 E HN 0.257 nan 8.360 nan 0.000 0.450 137 L N 0.778 122.065 121.223 0.106 0.000 2.012 137 L HA -0.183 4.102 4.340 -0.092 0.000 0.210 137 L C 2.183 179.176 176.870 0.205 0.000 1.073 137 L CA 1.577 56.509 54.840 0.153 0.000 0.748 137 L CB -0.668 41.513 42.059 0.202 0.000 0.891 137 L HN 0.101 nan 8.230 nan 0.000 0.431 138 F N 0.307 120.290 119.950 0.055 0.000 2.065 138 F HA -0.287 4.199 4.527 -0.068 0.000 0.298 138 F C 2.557 178.298 175.800 -0.098 0.000 1.112 138 F CA 1.930 59.888 58.000 -0.070 0.000 1.212 138 F CB -0.227 38.724 39.000 -0.081 0.000 0.975 138 F HN 0.005 nan 8.300 nan 0.000 0.476 139 R N 0.378 120.846 120.500 -0.053 0.000 2.081 139 R HA -0.180 4.105 4.340 -0.092 0.000 0.235 139 R C 2.392 178.562 176.300 -0.216 0.000 1.131 139 R CA 1.654 57.620 56.100 -0.224 0.000 0.960 139 R CB -0.530 29.731 30.300 -0.064 0.000 0.856 139 R HN 0.348 nan 8.270 nan 0.000 0.436 140 K N 0.900 121.240 120.400 -0.099 0.000 2.057 140 K HA -0.177 4.088 4.320 -0.092 0.000 0.207 140 K C 1.126 177.672 176.600 -0.090 0.000 1.049 140 K CA 1.983 58.225 56.287 -0.074 0.000 0.931 140 K CB 0.050 32.541 32.500 -0.014 0.000 0.714 140 K HN 0.013 nan 8.250 nan 0.000 0.440 141 D N 0.643 120.994 120.400 -0.082 0.000 2.162 141 D HA -0.057 4.528 4.640 -0.092 0.000 0.203 141 D C 1.951 178.154 176.300 -0.162 0.000 0.967 141 D CA 0.836 54.798 54.000 -0.063 0.000 0.840 141 D CB -0.020 40.820 40.800 0.067 0.000 0.972 141 D HN 0.292 nan 8.370 nan 0.000 0.482 142 I N 1.099 121.472 120.570 -0.329 0.000 2.252 142 I HA -0.229 3.886 4.170 -0.092 0.000 0.245 142 I C 2.393 178.326 176.117 -0.306 0.000 1.102 142 I CA 0.875 61.950 61.300 -0.375 0.000 1.385 142 I CB -0.159 37.446 38.000 -0.659 0.000 1.064 142 I HN -0.076 nan 8.210 nan 0.000 0.414 143 A N 0.749 123.373 122.820 -0.328 0.000 1.933 143 A HA -0.152 4.113 4.320 -0.092 0.000 0.218 143 A C 2.527 180.079 177.584 -0.054 0.000 1.175 143 A CA 1.778 53.668 52.037 -0.245 0.000 0.628 143 A CB -0.715 18.167 19.000 -0.197 0.000 0.814 143 A HN 0.434 nan 8.150 nan 0.000 0.444 144 A N -0.235 122.558 122.820 -0.046 0.000 1.969 144 A HA -0.129 4.136 4.320 -0.092 0.000 0.218 144 A C 2.097 179.707 177.584 0.044 0.000 1.169 144 A CA 1.708 53.748 52.037 0.005 0.000 0.635 144 A CB -0.348 18.651 19.000 -0.002 0.000 0.810 144 A HN 0.555 nan 8.150 nan 0.000 0.445 145 K N -1.522 118.909 120.400 0.052 0.000 2.062 145 K HA -0.087 4.177 4.320 -0.092 0.000 0.205 145 K C 1.827 178.532 176.600 0.175 0.000 1.051 145 K CA 1.478 57.819 56.287 0.090 0.000 0.941 145 K CB -0.350 32.190 32.500 0.067 0.000 0.719 145 K HN 0.666 nan 8.250 nan 0.000 0.440 146 Y N 1.474 121.758 120.300 -0.025 0.000 2.165 146 Y HA -0.288 4.240 4.550 -0.037 0.000 0.286 146 Y C 2.634 178.586 175.900 0.088 0.000 1.155 146 Y CA 1.158 59.275 58.100 0.029 0.000 1.164 146 Y CB 0.046 38.512 38.460 0.010 0.000 0.978 146 Y HN 0.044 nan 8.280 nan 0.000 0.513 147 K N 0.805 121.329 120.400 0.206 0.000 2.026 147 K HA -0.275 3.990 4.320 -0.092 0.000 0.208 147 K C 2.066 178.718 176.600 0.088 0.000 1.048 147 K CA 1.770 58.128 56.287 0.118 0.000 0.929 147 K CB -0.228 32.313 32.500 0.068 0.000 0.713 147 K HN 0.345 nan 8.250 nan 0.000 0.439 148 E N 0.676 120.925 120.200 0.081 0.000 2.065 148 E HA -0.234 4.061 4.350 -0.092 0.000 0.201 148 E C 1.765 178.406 176.600 0.068 0.000 1.016 148 E CA 1.623 58.058 56.400 0.058 0.000 0.818 148 E CB -0.138 29.592 29.700 0.050 0.000 0.749 148 E HN 0.387 nan 8.360 nan 0.000 0.453 149 L N -0.638 120.655 121.223 0.115 0.000 2.610 149 L HA 0.123 4.408 4.340 -0.092 0.000 0.232 149 L C 1.402 178.371 176.870 0.164 0.000 1.149 149 L CA 0.476 55.419 54.840 0.171 0.000 0.872 149 L CB 0.131 42.316 42.059 0.210 0.000 0.992 149 L HN 0.538 nan 8.230 nan 0.000 0.447 150 G N -0.935 107.908 108.800 0.071 0.000 2.131 150 G HA2 -0.317 3.588 3.960 -0.092 0.000 0.223 150 G HA3 -0.317 3.588 3.960 -0.092 0.000 0.223 150 G C 0.143 174.864 174.900 -0.299 0.000 0.990 150 G CA -0.123 44.901 45.100 -0.126 0.000 0.671 150 G HN 0.424 nan 8.290 nan 0.000 0.521 151 Y N -0.656 119.615 120.300 -0.047 0.000 2.612 151 Y HA 0.325 4.810 4.550 -0.108 0.000 0.250 151 Y C 2.160 178.112 175.900 0.087 0.000 1.175 151 Y CA 0.537 58.607 58.100 -0.051 0.000 1.205 151 Y CB 0.556 38.861 38.460 -0.259 0.000 1.201 151 Y HN 0.389 nan 8.280 nan 0.000 0.532 152 Q N 1.019 120.947 119.800 0.212 0.000 2.230 152 Q HA 0.175 4.460 4.340 -0.092 0.000 0.202 152 Q C 1.086 177.144 176.000 0.097 0.000 0.963 152 Q CA 1.075 56.986 55.803 0.180 0.000 0.866 152 Q CB 0.072 28.874 28.738 0.107 0.000 0.931 152 Q HN 0.569 nan 8.270 nan 0.000 0.452 153 G N 0.000 108.831 108.800 0.052 0.000 5.446 153 G HA2 0.000 3.905 3.960 -0.092 0.000 0.244 153 G HA3 0.000 3.905 3.960 -0.092 0.000 0.244 153 G CA 0.000 45.112 45.100 0.020 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925