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 1myi_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDSFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTVLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.863 174.900 -0.062 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 L N 1.214 122.383 121.223 -0.089 0.000 2.331 2 L HA 0.676 5.016 4.340 -0.001 0.000 0.275 2 L C 1.254 178.080 176.870 -0.073 0.000 1.022 2 L CA -0.502 54.157 54.840 -0.301 0.000 0.812 2 L CB 1.825 43.290 42.059 -0.991 0.000 1.257 2 L HN 0.843 nan 8.230 nan 0.000 0.435 3 S N -0.027 115.621 115.700 -0.087 0.000 2.634 3 S HA 0.145 4.614 4.470 -0.001 0.000 0.261 3 S C 0.612 175.285 174.600 0.122 0.000 1.271 3 S CA -0.450 57.768 58.200 0.030 0.000 0.985 3 S CB 0.603 63.801 63.200 -0.003 0.000 0.968 3 S HN 0.619 nan 8.310 nan 0.000 0.568 4 D N 1.320 121.817 120.400 0.160 0.000 2.149 4 D HA 0.011 4.651 4.640 -0.001 0.000 0.198 4 D C 2.090 178.489 176.300 0.164 0.000 0.990 4 D CA 1.717 55.840 54.000 0.205 0.000 0.839 4 D CB -1.047 39.828 40.800 0.126 0.000 0.948 4 D HN 0.757 nan 8.370 nan 0.000 0.460 5 G N 0.507 109.357 108.800 0.083 0.000 2.402 5 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.216 5 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.216 5 G C 1.573 176.485 174.900 0.020 0.000 1.162 5 G CA 0.529 45.658 45.100 0.048 0.000 0.777 5 G HN 0.279 nan 8.290 nan 0.000 0.539 6 E N -0.389 119.785 120.200 -0.043 0.000 2.072 6 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 6 E C 2.170 178.682 176.600 -0.148 0.000 0.985 6 E CA 0.700 57.010 56.400 -0.149 0.000 0.801 6 E CB -0.208 29.326 29.700 -0.276 0.000 0.750 6 E HN 0.686 nan 8.360 nan 0.000 0.452 7 W N 1.412 122.713 121.300 0.001 0.000 2.338 7 W HA -0.219 4.441 4.660 -0.001 0.000 0.304 7 W C 2.562 179.088 176.519 0.011 0.000 1.212 7 W CA 0.485 57.829 57.345 -0.002 0.000 1.264 7 W CB -0.007 29.445 29.460 -0.014 0.000 1.142 7 W HN 0.096 nan 8.180 nan 0.000 0.512 8 Q N 0.211 120.154 119.800 0.239 0.000 2.050 8 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 8 Q C 2.275 178.351 176.000 0.128 0.000 0.980 8 Q CA 1.492 57.390 55.803 0.158 0.000 0.840 8 Q CB -1.128 27.674 28.738 0.105 0.000 0.898 8 Q HN 0.443 nan 8.270 nan 0.000 0.424 9 L N 0.027 121.303 121.223 0.089 0.000 2.042 9 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 9 L C 2.510 179.451 176.870 0.117 0.000 1.076 9 L CA 0.806 55.691 54.840 0.074 0.000 0.749 9 L CB -0.659 41.416 42.059 0.027 0.000 0.893 9 L HN 0.040 nan 8.230 nan 0.000 0.432 10 V N 0.256 120.243 119.914 0.123 0.000 2.255 10 V HA -0.331 3.789 4.120 -0.001 0.000 0.247 10 V C 2.424 178.662 176.094 0.241 0.000 1.051 10 V CA 1.937 64.342 62.300 0.175 0.000 1.018 10 V CB -0.467 31.457 31.823 0.168 0.000 0.641 10 V HN 0.350 nan 8.190 nan 0.000 0.445 11 L N -0.084 121.279 121.223 0.234 0.000 2.046 11 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 11 L C 2.541 179.525 176.870 0.191 0.000 1.077 11 L CA 1.791 56.758 54.840 0.212 0.000 0.747 11 L CB -0.807 41.350 42.059 0.163 0.000 0.896 11 L HN 0.444 nan 8.230 nan 0.000 0.432 12 N N 0.045 118.833 118.700 0.148 0.000 2.084 12 N HA -0.155 4.585 4.740 -0.001 0.000 0.190 12 N C 1.847 177.405 175.510 0.080 0.000 1.030 12 N CA 1.371 54.481 53.050 0.101 0.000 0.849 12 N CB 0.106 38.650 38.487 0.094 0.000 1.012 12 N HN 0.081 nan 8.380 nan 0.000 0.423 13 V N 0.725 120.709 119.914 0.118 0.000 2.343 13 V HA -0.197 3.923 4.120 -0.001 0.000 0.247 13 V C 2.098 178.182 176.094 -0.017 0.000 1.051 13 V CA 1.173 63.512 62.300 0.065 0.000 1.036 13 V CB -0.572 31.369 31.823 0.197 0.000 0.654 13 V HN 0.523 nan 8.190 nan 0.000 0.451 14 W N 1.043 122.299 121.300 -0.073 0.000 2.350 14 W HA -0.175 4.485 4.660 -0.001 0.000 0.289 14 W C 2.164 178.602 176.519 -0.135 0.000 1.215 14 W CA 1.568 58.850 57.345 -0.105 0.000 1.236 14 W CB -0.450 28.983 29.460 -0.046 0.000 1.130 14 W HN 0.397 nan 8.180 nan 0.000 0.541 15 G N 0.965 109.750 108.800 -0.025 0.000 2.469 15 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.219 15 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.219 15 G C 1.582 176.343 174.900 -0.233 0.000 1.150 15 G CA 1.032 46.082 45.100 -0.083 0.000 0.763 15 G HN 0.051 nan 8.290 nan 0.000 0.561 16 K N 0.292 120.489 120.400 -0.338 0.000 2.026 16 K HA 0.015 4.335 4.320 -0.001 0.000 0.208 16 K C 2.700 178.920 176.600 -0.634 0.000 1.048 16 K CA 0.710 56.718 56.287 -0.465 0.000 0.929 16 K CB -1.061 30.985 32.500 -0.755 0.000 0.713 16 K HN 0.288 nan 8.250 nan 0.000 0.439 17 V N 1.667 121.017 119.914 -0.939 0.000 2.343 17 V HA -0.212 3.908 4.120 -0.001 0.000 0.247 17 V C 2.015 177.624 176.094 -0.808 0.000 1.051 17 V CA 1.716 63.226 62.300 -1.318 0.000 1.036 17 V CB -0.449 30.304 31.823 -1.783 0.000 0.654 17 V HN 0.388 nan 8.190 nan 0.000 0.451 18 E N 0.210 120.043 120.200 -0.611 0.000 2.333 18 E HA -0.116 4.233 4.350 -0.001 0.000 0.198 18 E C 2.088 178.585 176.600 -0.173 0.000 1.007 18 E CA 0.970 57.197 56.400 -0.288 0.000 0.845 18 E CB -0.224 29.401 29.700 -0.125 0.000 0.766 18 E HN 0.619 nan 8.360 nan 0.000 0.507 19 A N 1.081 123.798 122.820 -0.172 0.000 2.206 19 A HA -0.076 4.243 4.320 -0.001 0.000 0.211 19 A C 0.740 178.303 177.584 -0.035 0.000 1.158 19 A CA 0.713 52.703 52.037 -0.079 0.000 0.761 19 A CB 0.371 19.337 19.000 -0.057 0.000 0.801 19 A HN 0.094 nan 8.150 nan 0.000 0.473 20 D N -1.434 118.943 120.400 -0.038 0.000 3.250 20 D HA 0.184 4.824 4.640 -0.001 0.000 0.252 20 D C 0.636 176.976 176.300 0.066 0.000 1.342 20 D CA -0.143 53.894 54.000 0.061 0.000 0.807 20 D CB -0.086 40.807 40.800 0.154 0.000 1.449 20 D HN -0.128 nan 8.370 nan 0.000 0.610 21 V N 1.102 120.996 119.914 -0.033 0.000 2.261 21 V HA -0.144 3.976 4.120 -0.001 0.000 0.246 21 V C 2.655 178.753 176.094 0.008 0.000 1.047 21 V CA 2.233 64.500 62.300 -0.055 0.000 1.015 21 V CB -0.738 31.056 31.823 -0.049 0.000 0.642 21 V HN 0.516 nan 8.190 nan 0.000 0.446 22 A N 0.518 123.343 122.820 0.009 0.000 1.969 22 A HA -0.036 4.284 4.320 -0.001 0.000 0.218 22 A C 2.393 179.971 177.584 -0.009 0.000 1.169 22 A CA 1.794 53.832 52.037 0.002 0.000 0.635 22 A CB -1.157 17.845 19.000 0.004 0.000 0.810 22 A HN 0.533 nan 8.150 nan 0.000 0.445 23 G N -0.929 107.866 108.800 -0.007 0.000 2.421 23 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 23 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 23 G C 1.373 176.205 174.900 -0.114 0.000 1.171 23 G CA 1.331 46.391 45.100 -0.065 0.000 0.775 23 G HN 0.674 nan 8.290 nan 0.000 0.543 24 H N 0.215 119.220 119.070 -0.108 0.000 2.357 24 H HA 0.064 4.620 4.556 -0.001 0.000 0.301 24 H C 2.824 178.081 175.328 -0.119 0.000 1.082 24 H CA 1.183 57.154 56.048 -0.128 0.000 1.342 24 H CB -0.550 29.103 29.762 -0.181 0.000 1.389 24 H HN 0.345 nan 8.280 nan 0.000 0.511 25 G N 0.184 108.993 108.800 0.016 0.000 2.446 25 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.217 25 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.217 25 G C 1.601 176.457 174.900 -0.074 0.000 1.168 25 G CA 0.956 46.040 45.100 -0.026 0.000 0.771 25 G HN 0.444 nan 8.290 nan 0.000 0.551 26 Q N -0.181 119.571 119.800 -0.080 0.000 2.030 26 Q HA -0.151 4.189 4.340 -0.001 0.000 0.204 26 Q C 2.459 178.374 176.000 -0.142 0.000 0.986 26 Q CA 1.535 57.270 55.803 -0.114 0.000 0.843 26 Q CB -0.209 28.474 28.738 -0.092 0.000 0.904 26 Q HN 0.480 nan 8.270 nan 0.000 0.420 27 E N -0.296 119.824 120.200 -0.133 0.000 2.118 27 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 27 E C 2.125 178.642 176.600 -0.139 0.000 0.992 27 E CA 1.314 57.630 56.400 -0.140 0.000 0.804 27 E CB -0.017 29.588 29.700 -0.158 0.000 0.741 27 E HN 0.270 nan 8.360 nan 0.000 0.458 28 V N 1.611 121.451 119.914 -0.123 0.000 2.295 28 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 28 V C 2.526 178.485 176.094 -0.225 0.000 1.049 28 V CA 1.388 63.615 62.300 -0.122 0.000 1.024 28 V CB -0.491 31.294 31.823 -0.064 0.000 0.648 28 V HN 0.240 nan 8.190 nan 0.000 0.447 29 L N -0.753 120.277 121.223 -0.322 0.000 2.046 29 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 29 L C 2.386 178.804 176.870 -0.754 0.000 1.077 29 L CA 1.663 56.094 54.840 -0.682 0.000 0.747 29 L CB -0.480 41.219 42.059 -0.600 0.000 0.896 29 L HN 0.283 nan 8.230 nan 0.000 0.432 30 I N -0.724 119.628 120.570 -0.364 0.000 2.226 30 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 30 I C 2.815 178.846 176.117 -0.143 0.000 1.100 30 I CA 1.119 62.310 61.300 -0.182 0.000 1.374 30 I CB -0.345 37.586 38.000 -0.115 0.000 1.057 30 I HN 0.239 nan 8.210 nan 0.000 0.413 31 R N 0.239 120.647 120.500 -0.153 0.000 2.081 31 R HA -0.182 4.158 4.340 -0.001 0.000 0.235 31 R C 2.299 178.553 176.300 -0.077 0.000 1.131 31 R CA 1.309 57.352 56.100 -0.094 0.000 0.960 31 R CB -0.757 29.503 30.300 -0.067 0.000 0.856 31 R HN 0.272 nan 8.270 nan 0.000 0.436 32 L N 0.479 121.613 121.223 -0.148 0.000 1.989 32 L HA -0.152 4.187 4.340 -0.001 0.000 0.211 32 L C 2.048 178.949 176.870 0.052 0.000 1.071 32 L CA 1.821 56.615 54.840 -0.077 0.000 0.749 32 L CB -0.671 41.236 42.059 -0.253 0.000 0.890 32 L HN -0.043 nan 8.230 nan 0.000 0.431 33 F N 0.407 120.349 119.950 -0.012 0.000 2.171 33 F HA -0.145 4.382 4.527 -0.001 0.000 0.300 33 F C 2.417 178.183 175.800 -0.057 0.000 1.090 33 F CA 1.203 59.183 58.000 -0.033 0.000 1.293 33 F CB -1.020 37.934 39.000 -0.077 0.000 1.013 33 F HN 0.170 nan 8.300 nan 0.000 0.486 34 K N -0.610 119.858 120.400 0.114 0.000 2.137 34 K HA 0.057 4.377 4.320 -0.001 0.000 0.202 34 K C 2.368 178.917 176.600 -0.085 0.000 1.052 34 K CA 1.124 57.414 56.287 0.004 0.000 0.961 34 K CB -0.723 31.761 32.500 -0.027 0.000 0.741 34 K HN 0.322 nan 8.250 nan 0.000 0.452 35 G N 0.644 109.359 108.800 -0.141 0.000 2.494 35 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.216 35 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.216 35 G C 0.525 174.921 174.900 -0.842 0.000 1.140 35 G CA 0.246 45.099 45.100 -0.412 0.000 0.801 35 G HN 0.300 nan 8.290 nan 0.000 0.536 36 H N -0.492 118.475 119.070 -0.172 0.000 2.596 36 H HA 0.183 4.738 4.556 -0.001 0.000 0.240 36 H C -2.206 173.091 175.328 -0.051 0.000 1.406 36 H CA -1.228 54.680 56.048 -0.233 0.000 1.504 36 H CB 1.891 31.315 29.762 -0.563 0.000 1.688 36 H HN 0.068 nan 8.280 nan 0.000 0.546 37 P HA -0.208 nan 4.420 nan 0.000 0.219 37 P C 1.815 179.161 177.300 0.077 0.000 1.146 37 P CA 1.209 64.347 63.100 0.063 0.000 0.808 37 P CB 0.431 32.141 31.700 0.017 0.000 0.779 38 E N -0.267 119.988 120.200 0.092 0.000 2.204 38 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 38 E C 1.493 178.164 176.600 0.118 0.000 0.990 38 E CA 2.035 58.513 56.400 0.129 0.000 0.821 38 E CB -1.847 27.976 29.700 0.205 0.000 0.750 38 E HN 0.325 nan 8.360 nan 0.000 0.477 39 T N -0.836 113.757 114.554 0.065 0.000 3.035 39 T HA -0.036 4.314 4.350 -0.001 0.000 0.268 39 T C 1.885 176.792 174.700 0.345 0.000 1.109 39 T CA 0.652 62.804 62.100 0.087 0.000 1.119 39 T CB -0.261 68.645 68.868 0.064 0.000 0.900 39 T HN 0.077 nan 8.240 nan 0.000 0.503 40 L N 2.695 124.020 121.223 0.170 0.000 2.083 40 L HA -0.037 4.302 4.340 -0.001 0.000 0.209 40 L C 2.391 179.317 176.870 0.093 0.000 1.083 40 L CA 2.106 56.876 54.840 -0.117 0.000 0.752 40 L CB -0.874 40.957 42.059 -0.380 0.000 0.899 40 L HN 0.463 nan 8.230 nan 0.000 0.433 41 E N -0.279 119.987 120.200 0.109 0.000 2.171 41 E HA -0.251 4.099 4.350 -0.001 0.000 0.197 41 E C 1.646 178.308 176.600 0.104 0.000 0.997 41 E CA 1.639 58.100 56.400 0.101 0.000 0.810 41 E CB -0.829 28.937 29.700 0.110 0.000 0.738 41 E HN 0.476 nan 8.360 nan 0.000 0.467 42 K N 0.012 120.495 120.400 0.138 0.000 2.504 42 K HA 0.024 4.344 4.320 -0.001 0.000 0.195 42 K C -0.329 176.147 176.600 -0.207 0.000 1.036 42 K CA 0.340 56.610 56.287 -0.029 0.000 0.984 42 K CB -0.074 32.373 32.500 -0.088 0.000 0.788 42 K HN 0.194 nan 8.250 nan 0.000 0.488 43 F N 1.754 121.688 119.950 -0.026 0.000 2.347 43 F HA 0.170 4.697 4.527 -0.000 0.000 0.366 43 F C 0.960 176.636 175.800 -0.207 0.000 1.107 43 F CA -0.972 56.933 58.000 -0.159 0.000 1.058 43 F CB 1.261 40.193 39.000 -0.114 0.000 1.236 43 F HN -0.186 nan 8.300 nan 0.000 0.456 44 D N 0.804 121.152 120.400 -0.088 0.000 2.092 44 D HA -0.191 4.449 4.640 -0.001 0.000 0.193 44 D C 2.200 178.430 176.300 -0.118 0.000 0.994 44 D CA 2.075 56.022 54.000 -0.087 0.000 0.828 44 D CB -0.334 40.408 40.800 -0.096 0.000 0.963 44 D HN 0.480 nan 8.370 nan 0.000 0.450 45 S N -0.188 115.362 115.700 -0.250 0.000 2.441 45 S HA -0.188 4.282 4.470 -0.001 0.000 0.242 45 S C 1.362 175.813 174.600 -0.248 0.000 1.018 45 S CA 0.963 58.941 58.200 -0.371 0.000 0.988 45 S CB -0.372 62.412 63.200 -0.693 0.000 0.778 45 S HN 0.172 nan 8.310 nan 0.000 0.498 46 F N 1.422 121.428 119.950 0.094 0.000 2.746 46 F HA 0.357 4.884 4.527 -0.001 0.000 0.320 46 F C 1.642 177.441 175.800 -0.002 0.000 1.097 46 F CA -1.156 56.869 58.000 0.043 0.000 1.195 46 F CB -0.075 38.810 39.000 -0.191 0.000 1.056 46 F HN 0.213 nan 8.300 nan 0.000 0.562 47 K N 0.321 120.824 120.400 0.171 0.000 2.442 47 K HA -0.167 4.152 4.320 -0.001 0.000 0.198 47 K C 1.722 178.383 176.600 0.102 0.000 1.042 47 K CA 1.641 57.980 56.287 0.088 0.000 0.958 47 K CB -0.718 31.818 32.500 0.059 0.000 0.766 47 K HN 0.386 nan 8.250 nan 0.000 0.474 48 H N 1.661 120.740 119.070 0.015 0.000 2.529 48 H HA 0.089 4.645 4.556 -0.001 0.000 0.277 48 H C 0.119 175.454 175.328 0.011 0.000 0.999 48 H CA -0.057 55.999 56.048 0.014 0.000 1.256 48 H CB -0.177 29.598 29.762 0.022 0.000 1.402 48 H HN 0.112 nan 8.280 nan 0.000 0.566 49 L N 2.496 123.589 121.223 -0.216 0.000 2.313 49 L HA 0.137 4.476 4.340 -0.001 0.000 0.282 49 L C 0.799 177.582 176.870 -0.145 0.000 1.092 49 L CA -0.400 54.289 54.840 -0.251 0.000 0.831 49 L CB 1.010 42.959 42.059 -0.183 0.000 1.159 49 L HN -0.028 nan 8.230 nan 0.000 0.442 50 K N 1.141 121.461 120.400 -0.134 0.000 2.354 50 K HA 0.193 4.512 4.320 -0.001 0.000 0.194 50 K C 0.351 176.912 176.600 -0.066 0.000 1.038 50 K CA 0.170 56.408 56.287 -0.081 0.000 1.052 50 K CB 0.500 32.964 32.500 -0.061 0.000 0.861 50 K HN 0.687 nan 8.250 nan 0.000 0.535 51 S N -1.113 114.546 115.700 -0.068 0.000 2.588 51 S HA 0.227 4.697 4.470 -0.001 0.000 0.269 51 S C 0.786 175.354 174.600 -0.052 0.000 1.157 51 S CA -0.776 57.392 58.200 -0.052 0.000 0.824 51 S CB 2.148 65.319 63.200 -0.049 0.000 1.126 51 S HN 0.054 nan 8.310 nan 0.000 0.464 52 E N 0.843 121.018 120.200 -0.041 0.000 2.118 52 E HA -0.234 4.116 4.350 -0.001 0.000 0.195 52 E C 0.854 177.425 176.600 -0.049 0.000 0.992 52 E CA 2.151 58.526 56.400 -0.041 0.000 0.804 52 E CB -0.404 29.273 29.700 -0.039 0.000 0.741 52 E HN 0.722 nan 8.360 nan 0.000 0.458 53 D N 0.081 120.452 120.400 -0.048 0.000 2.117 53 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 53 D C 1.734 178.002 176.300 -0.054 0.000 0.987 53 D CA 1.451 55.422 54.000 -0.047 0.000 0.829 53 D CB 0.059 40.835 40.800 -0.041 0.000 0.961 53 D HN 0.338 nan 8.370 nan 0.000 0.460 54 E N -0.292 119.869 120.200 -0.065 0.000 2.072 54 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 54 E C 2.096 178.643 176.600 -0.088 0.000 0.985 54 E CA 0.732 57.081 56.400 -0.085 0.000 0.801 54 E CB -0.069 29.557 29.700 -0.124 0.000 0.750 54 E HN 0.332 nan 8.360 nan 0.000 0.452 55 M N 0.778 120.326 119.600 -0.085 0.000 2.117 55 M HA -0.164 4.316 4.480 -0.001 0.000 0.262 55 M C 2.062 178.310 176.300 -0.086 0.000 1.065 55 M CA 1.474 56.718 55.300 -0.093 0.000 1.114 55 M CB -0.150 32.418 32.600 -0.055 0.000 1.361 55 M HN -0.056 nan 8.290 nan 0.000 0.408 56 K N 0.235 120.594 120.400 -0.069 0.000 2.211 56 K HA -0.042 4.277 4.320 -0.001 0.000 0.203 56 K C 1.959 178.529 176.600 -0.051 0.000 1.050 56 K CA 1.297 57.545 56.287 -0.064 0.000 0.945 56 K CB -0.224 32.241 32.500 -0.057 0.000 0.732 56 K HN 0.300 nan 8.250 nan 0.000 0.451 57 A N 1.154 123.948 122.820 -0.043 0.000 2.067 57 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 57 A C 1.238 178.815 177.584 -0.012 0.000 1.156 57 A CA 0.233 52.255 52.037 -0.026 0.000 0.683 57 A CB 0.004 18.991 19.000 -0.023 0.000 0.808 57 A HN 0.158 nan 8.150 nan 0.000 0.455 58 S N 0.548 116.237 115.700 -0.018 0.000 2.466 58 S HA 0.044 4.514 4.470 -0.001 0.000 0.286 58 S C 1.207 175.820 174.600 0.021 0.000 1.221 58 S CA 0.292 58.499 58.200 0.012 0.000 1.091 58 S CB 0.246 63.438 63.200 -0.013 0.000 0.956 58 S HN 0.617 nan 8.310 nan 0.000 0.501 59 E N 3.655 123.888 120.200 0.054 0.000 2.072 59 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 59 E C 0.521 177.180 176.600 0.097 0.000 0.982 59 E CA 1.214 57.650 56.400 0.059 0.000 0.803 59 E CB -0.200 29.534 29.700 0.057 0.000 0.755 59 E HN 0.675 nan 8.360 nan 0.000 0.453 60 D N 1.020 121.512 120.400 0.154 0.000 2.178 60 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 60 D C 2.056 178.531 176.300 0.291 0.000 0.974 60 D CA 0.476 54.619 54.000 0.239 0.000 0.841 60 D CB -0.162 40.827 40.800 0.316 0.000 0.953 60 D HN 0.222 nan 8.370 nan 0.000 0.478 61 L N 0.640 121.935 121.223 0.120 0.000 2.046 61 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 61 L C 2.246 179.098 176.870 -0.029 0.000 1.077 61 L CA 1.439 56.156 54.840 -0.205 0.000 0.747 61 L CB -0.058 41.718 42.059 -0.471 0.000 0.896 61 L HN -0.089 nan 8.230 nan 0.000 0.432 62 K N -0.143 120.257 120.400 -0.001 0.000 2.057 62 K HA -0.211 4.109 4.320 -0.001 0.000 0.207 62 K C 2.099 178.730 176.600 0.051 0.000 1.049 62 K CA 1.490 57.781 56.287 0.005 0.000 0.931 62 K CB 0.022 32.520 32.500 -0.003 0.000 0.714 62 K HN 0.289 nan 8.250 nan 0.000 0.440 63 K N -0.679 119.780 120.400 0.099 0.000 2.057 63 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 63 K C 2.235 178.928 176.600 0.155 0.000 1.049 63 K CA 1.655 58.012 56.287 0.116 0.000 0.931 63 K CB -0.341 32.245 32.500 0.143 0.000 0.714 63 K HN 0.285 nan 8.250 nan 0.000 0.440 64 H N 0.393 119.552 119.070 0.148 0.000 2.357 64 H HA -0.045 4.511 4.556 -0.001 0.000 0.301 64 H C 2.054 177.452 175.328 0.117 0.000 1.082 64 H CA 1.827 57.991 56.048 0.192 0.000 1.342 64 H CB -0.504 29.470 29.762 0.354 0.000 1.389 64 H HN 0.265 nan 8.280 nan 0.000 0.511 65 G N 0.259 109.072 108.800 0.021 0.000 2.446 65 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.217 65 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.217 65 G C 1.773 176.645 174.900 -0.046 0.000 1.168 65 G CA 0.829 45.903 45.100 -0.045 0.000 0.771 65 G HN 0.526 nan 8.290 nan 0.000 0.551 66 N N 0.025 118.716 118.700 -0.015 0.000 2.104 66 N HA -0.136 4.603 4.740 -0.001 0.000 0.190 66 N C 2.182 177.687 175.510 -0.009 0.000 1.024 66 N CA 1.853 54.903 53.050 -0.001 0.000 0.853 66 N CB -0.203 38.296 38.487 0.019 0.000 1.008 66 N HN 0.245 nan 8.380 nan 0.000 0.424 67 T N 0.732 115.263 114.554 -0.038 0.000 2.746 67 T HA -0.069 4.281 4.350 -0.001 0.000 0.267 67 T C 2.068 176.728 174.700 -0.066 0.000 1.039 67 T CA 1.067 63.141 62.100 -0.044 0.000 1.142 67 T CB -0.203 68.624 68.868 -0.067 0.000 0.866 67 T HN 0.040 nan 8.240 nan 0.000 0.444 68 V N 1.592 121.423 119.914 -0.139 0.000 2.261 68 V HA -0.101 4.019 4.120 -0.001 0.000 0.246 68 V C 2.485 178.580 176.094 0.000 0.000 1.047 68 V CA 1.542 63.799 62.300 -0.072 0.000 1.015 68 V CB -0.650 31.129 31.823 -0.073 0.000 0.642 68 V HN 0.442 nan 8.190 nan 0.000 0.446 69 L N -0.634 120.612 121.223 0.038 0.000 2.156 69 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 69 L C 2.588 179.567 176.870 0.182 0.000 1.095 69 L CA 1.489 56.421 54.840 0.152 0.000 0.770 69 L CB -0.965 41.173 42.059 0.132 0.000 0.914 69 L HN 0.355 nan 8.230 nan 0.000 0.439 70 T N 0.200 114.812 114.554 0.096 0.000 2.737 70 T HA -0.139 4.210 4.350 -0.001 0.000 0.265 70 T C 2.072 176.807 174.700 0.058 0.000 1.038 70 T CA 1.423 63.579 62.100 0.092 0.000 1.144 70 T CB -0.119 68.782 68.868 0.055 0.000 0.866 70 T HN 0.435 nan 8.240 nan 0.000 0.434 71 A N 1.106 123.941 122.820 0.024 0.000 1.883 71 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 71 A C 2.238 179.774 177.584 -0.080 0.000 1.186 71 A CA 1.448 53.480 52.037 -0.007 0.000 0.624 71 A CB -0.855 18.151 19.000 0.010 0.000 0.822 71 A HN 0.415 nan 8.150 nan 0.000 0.444 72 L N -0.069 121.078 121.223 -0.127 0.000 2.056 72 L HA 0.034 4.373 4.340 -0.001 0.000 0.207 72 L C 2.446 179.065 176.870 -0.418 0.000 1.078 72 L CA 2.145 56.799 54.840 -0.311 0.000 0.749 72 L CB -0.983 40.889 42.059 -0.311 0.000 0.901 72 L HN 0.314 nan 8.230 nan 0.000 0.433 73 G N -1.066 107.571 108.800 -0.272 0.000 2.442 73 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.219 73 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.219 73 G C 1.522 176.249 174.900 -0.288 0.000 1.141 73 G CA 0.609 45.452 45.100 -0.429 0.000 0.763 73 G HN 0.579 nan 8.290 nan 0.000 0.554 74 G N 0.811 109.528 108.800 -0.138 0.000 2.422 74 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.218 74 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.218 74 G C 1.760 176.589 174.900 -0.118 0.000 1.146 74 G CA 0.736 45.781 45.100 -0.091 0.000 0.769 74 G HN 0.450 nan 8.290 nan 0.000 0.547 75 I N 0.295 120.771 120.570 -0.157 0.000 2.233 75 I HA -0.074 4.095 4.170 -0.001 0.000 0.243 75 I C 2.669 178.717 176.117 -0.115 0.000 1.093 75 I CA 0.546 61.778 61.300 -0.113 0.000 1.380 75 I CB -0.145 37.757 38.000 -0.164 0.000 1.067 75 I HN 0.117 nan 8.210 nan 0.000 0.413 76 L N 0.392 121.467 121.223 -0.247 0.000 2.042 76 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 76 L C 2.377 179.108 176.870 -0.231 0.000 1.076 76 L CA 1.547 56.256 54.840 -0.218 0.000 0.749 76 L CB -0.615 41.159 42.059 -0.474 0.000 0.893 76 L HN 0.166 nan 8.230 nan 0.000 0.432 77 K N -0.116 120.144 120.400 -0.234 0.000 2.362 77 K HA -0.104 4.215 4.320 -0.001 0.000 0.200 77 K C 1.574 178.041 176.600 -0.222 0.000 1.046 77 K CA 0.673 56.850 56.287 -0.185 0.000 0.952 77 K CB 0.135 32.567 32.500 -0.115 0.000 0.753 77 K HN 0.086 nan 8.250 nan 0.000 0.466 78 K N 0.801 121.071 120.400 -0.217 0.000 2.487 78 K HA 0.029 4.349 4.320 -0.001 0.000 0.192 78 K C -0.160 176.161 176.600 -0.464 0.000 1.027 78 K CA 0.265 56.428 56.287 -0.208 0.000 1.054 78 K CB 0.063 32.510 32.500 -0.088 0.000 0.824 78 K HN 0.065 nan 8.250 nan 0.000 0.510 79 K N 0.176 120.070 120.400 -0.843 0.000 3.156 79 K HA -0.271 4.049 4.320 -0.001 0.000 0.266 79 K C 0.749 176.548 176.600 -1.336 0.000 0.966 79 K CA 0.343 55.492 56.287 -1.897 0.000 0.719 79 K CB -1.884 29.607 32.500 -1.680 0.000 1.333 79 K HN 0.527 nan 8.250 nan 0.000 0.468 80 G N -0.612 107.757 108.800 -0.719 0.000 2.279 80 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.223 80 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.223 80 G C 0.005 174.330 174.900 -0.960 0.000 1.015 80 G CA 0.217 44.917 45.100 -0.666 0.000 0.621 80 G HN 0.610 nan 8.290 nan 0.000 0.506 81 H N 1.381 120.214 119.070 -0.396 0.000 2.638 81 H HA 0.400 4.956 4.556 -0.001 0.000 0.232 81 H C 1.383 176.619 175.328 -0.154 0.000 1.756 81 H CA 0.358 56.248 56.048 -0.264 0.000 1.234 81 H CB -0.424 29.226 29.762 -0.185 0.000 1.616 81 H HN 0.772 nan 8.280 nan 0.000 0.510 82 H N -0.887 118.186 119.070 0.005 0.000 2.528 82 H HA 0.097 4.653 4.556 -0.001 0.000 0.282 82 H C 0.480 175.823 175.328 0.026 0.000 1.097 82 H CA -0.210 55.842 56.048 0.006 0.000 1.121 82 H CB 0.506 30.264 29.762 -0.007 0.000 1.590 82 H HN 0.335 nan 8.280 nan 0.000 0.553 83 E N 2.376 122.691 120.200 0.191 0.000 2.086 83 E HA -0.236 4.113 4.350 -0.001 0.000 0.200 83 E C 2.417 179.082 176.600 0.108 0.000 1.012 83 E CA 1.688 58.179 56.400 0.152 0.000 0.812 83 E CB -0.429 29.321 29.700 0.084 0.000 0.743 83 E HN 0.567 nan 8.360 nan 0.000 0.453 84 A N 0.967 123.837 122.820 0.084 0.000 1.883 84 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 84 A C 2.073 179.693 177.584 0.060 0.000 1.186 84 A CA 1.884 53.957 52.037 0.060 0.000 0.624 84 A CB -0.584 18.443 19.000 0.045 0.000 0.822 84 A HN 0.194 nan 8.150 nan 0.000 0.444 85 E N -0.463 119.779 120.200 0.070 0.000 2.110 85 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 85 E C 1.884 178.518 176.600 0.057 0.000 0.988 85 E CA 1.055 57.490 56.400 0.058 0.000 0.804 85 E CB -0.292 29.439 29.700 0.050 0.000 0.745 85 E HN 0.616 nan 8.360 nan 0.000 0.458 86 L N 0.045 121.304 121.223 0.060 0.000 2.341 86 L HA -0.042 4.298 4.340 -0.001 0.000 0.214 86 L C 1.712 178.606 176.870 0.040 0.000 1.115 86 L CA 0.881 55.741 54.840 0.033 0.000 0.820 86 L CB -0.061 41.984 42.059 -0.022 0.000 0.944 86 L HN 0.135 nan 8.230 nan 0.000 0.452 87 T N 1.028 115.615 114.554 0.054 0.000 2.674 87 T HA -0.072 4.278 4.350 -0.001 0.000 0.265 87 T C -0.689 174.048 174.700 0.061 0.000 1.039 87 T CA 1.619 63.752 62.100 0.054 0.000 1.150 87 T CB -1.068 67.830 68.868 0.050 0.000 0.864 87 T HN 0.340 nan 8.240 nan 0.000 0.427 88 P HA -0.026 nan 4.420 nan 0.000 0.216 88 P C 1.693 179.058 177.300 0.108 0.000 1.150 88 P CA 0.883 64.026 63.100 0.071 0.000 0.837 88 P CB -0.199 31.542 31.700 0.068 0.000 0.786 89 L N -0.883 120.410 121.223 0.116 0.000 2.056 89 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 89 L C 2.523 179.507 176.870 0.191 0.000 1.078 89 L CA 1.628 56.562 54.840 0.157 0.000 0.749 89 L CB -0.857 41.250 42.059 0.081 0.000 0.901 89 L HN -0.081 nan 8.230 nan 0.000 0.433 90 A N -0.997 121.899 122.820 0.127 0.000 1.902 90 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 90 A C 2.135 179.834 177.584 0.192 0.000 1.181 90 A CA 1.760 53.921 52.037 0.207 0.000 0.623 90 A CB -0.499 18.577 19.000 0.126 0.000 0.818 90 A HN 0.513 nan 8.150 nan 0.000 0.443 91 Q N 0.025 119.886 119.800 0.102 0.000 2.020 91 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 91 Q C 2.543 178.515 176.000 -0.046 0.000 0.982 91 Q CA 2.419 58.233 55.803 0.018 0.000 0.838 91 Q CB -0.207 28.538 28.738 0.010 0.000 0.899 91 Q HN 0.857 nan 8.270 nan 0.000 0.423 92 S N -0.730 114.976 115.700 0.010 0.000 2.402 92 S HA -0.158 4.312 4.470 -0.001 0.000 0.229 92 S C 1.489 175.907 174.600 -0.303 0.000 1.021 92 S CA 1.222 59.301 58.200 -0.200 0.000 0.974 92 S CB -0.408 62.696 63.200 -0.161 0.000 0.800 92 S HN 0.418 nan 8.310 nan 0.000 0.484 93 H N 1.834 120.881 119.070 -0.038 0.000 2.462 93 H HA 0.416 4.972 4.556 -0.001 0.000 0.292 93 H C 2.372 177.490 175.328 -0.350 0.000 1.049 93 H CA 0.952 57.021 56.048 0.035 0.000 1.334 93 H CB -0.542 29.365 29.762 0.242 0.000 1.404 93 H HN 0.569 nan 8.280 nan 0.000 0.544 94 A N 0.010 122.578 122.820 -0.421 0.000 1.826 94 A HA -0.148 4.172 4.320 -0.001 0.000 0.214 94 A C 2.508 179.546 177.584 -0.909 0.000 1.212 94 A CA 2.220 53.569 52.037 -1.146 0.000 0.605 94 A CB -1.001 17.572 19.000 -0.712 0.000 0.861 94 A HN 0.530 nan 8.150 nan 0.000 0.447 95 T N -3.248 111.011 114.554 -0.492 0.000 2.939 95 T HA 0.072 4.422 4.350 -0.001 0.000 0.254 95 T C 1.915 176.420 174.700 -0.326 0.000 1.041 95 T CA 1.217 63.118 62.100 -0.332 0.000 1.142 95 T CB -0.110 68.641 68.868 -0.196 0.000 0.874 95 T HN 0.254 nan 8.240 nan 0.000 0.452 96 K N 0.273 120.422 120.400 -0.419 0.000 1.986 96 K HA -0.035 4.285 4.320 -0.001 0.000 0.215 96 K C 2.427 178.793 176.600 -0.391 0.000 1.033 96 K CA 1.458 57.453 56.287 -0.487 0.000 0.962 96 K CB -0.540 31.441 32.500 -0.866 0.000 0.755 96 K HN 0.462 nan 8.250 nan 0.000 0.444 97 H N 1.641 120.544 119.070 -0.279 0.000 2.421 97 H HA -0.014 4.541 4.556 -0.001 0.000 0.298 97 H C 0.113 175.287 175.328 -0.257 0.000 1.087 97 H CA 0.827 56.699 56.048 -0.293 0.000 1.330 97 H CB -0.042 29.473 29.762 -0.412 0.000 1.388 97 H HN 0.235 nan 8.280 nan 0.000 0.526 98 K N 0.213 120.444 120.400 -0.282 0.000 3.585 98 K HA -0.135 4.185 4.320 -0.001 0.000 0.275 98 K C -0.729 175.804 176.600 -0.112 0.000 1.026 98 K CA 0.272 56.351 56.287 -0.346 0.000 0.800 98 K CB -1.879 30.542 32.500 -0.132 0.000 1.401 98 K HN 0.246 nan 8.250 nan 0.000 0.453 99 I N 2.408 122.938 120.570 -0.067 0.000 2.297 99 I HA 0.187 4.357 4.170 -0.001 0.000 0.291 99 I C -1.475 174.846 176.117 0.340 0.000 1.033 99 I CA -2.542 58.877 61.300 0.199 0.000 1.253 99 I CB 0.445 38.668 38.000 0.371 0.000 1.396 99 I HN 0.003 nan 8.210 nan 0.000 0.476 100 P HA -0.019 nan 4.420 nan 0.000 0.270 100 P C 1.149 178.558 177.300 0.181 0.000 1.223 100 P CA -0.041 63.149 63.100 0.149 0.000 0.785 100 P CB 1.354 32.883 31.700 -0.285 0.000 0.923 101 V N 1.920 121.948 119.914 0.191 0.000 2.759 101 V HA -0.240 3.879 4.120 -0.001 0.000 0.256 101 V C 1.981 178.031 176.094 -0.074 0.000 1.080 101 V CA 2.014 64.346 62.300 0.054 0.000 1.101 101 V CB -1.316 30.482 31.823 -0.043 0.000 0.698 101 V HN 0.623 nan 8.190 nan 0.000 0.477 102 K N -1.358 118.938 120.400 -0.173 0.000 2.280 102 K HA -0.171 4.149 4.320 -0.001 0.000 0.202 102 K C 2.014 178.262 176.600 -0.586 0.000 1.047 102 K CA 1.821 57.893 56.287 -0.359 0.000 0.942 102 K CB -0.671 31.581 32.500 -0.413 0.000 0.739 102 K HN 0.478 nan 8.250 nan 0.000 0.457 103 Y N 1.794 121.830 120.300 -0.440 0.000 2.293 103 Y HA -0.010 4.540 4.550 -0.000 0.000 0.291 103 Y C 2.063 177.928 175.900 -0.059 0.000 1.137 103 Y CA 0.112 58.080 58.100 -0.219 0.000 1.202 103 Y CB -0.565 37.965 38.460 0.117 0.000 0.990 103 Y HN -0.028 nan 8.280 nan 0.000 0.537 104 L N -0.347 120.961 121.223 0.141 0.000 2.083 104 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 104 L C 2.089 179.015 176.870 0.093 0.000 1.083 104 L CA 1.469 56.395 54.840 0.143 0.000 0.752 104 L CB -0.493 41.608 42.059 0.070 0.000 0.899 104 L HN 0.209 nan 8.230 nan 0.000 0.433 105 E N -0.398 119.775 120.200 -0.045 0.000 2.152 105 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 105 E C 2.137 178.801 176.600 0.107 0.000 0.983 105 E CA 0.775 57.172 56.400 -0.005 0.000 0.818 105 E CB -0.058 29.587 29.700 -0.092 0.000 0.758 105 E HN 0.326 nan 8.360 nan 0.000 0.467 106 F N 0.960 120.910 119.950 0.000 0.000 2.134 106 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 106 F C 2.233 178.027 175.800 -0.011 0.000 1.097 106 F CA 0.505 58.418 58.000 -0.144 0.000 1.264 106 F CB -0.653 38.103 39.000 -0.406 0.000 1.001 106 F HN 0.013 nan 8.300 nan 0.000 0.479 107 I N -0.950 119.765 120.570 0.242 0.000 2.546 107 I HA -0.236 3.934 4.170 -0.001 0.000 0.255 107 I C 2.187 178.390 176.117 0.143 0.000 1.163 107 I CA 0.769 62.171 61.300 0.170 0.000 1.457 107 I CB -0.181 37.925 38.000 0.177 0.000 1.092 107 I HN -0.010 nan 8.210 nan 0.000 0.434 108 S N 0.437 116.231 115.700 0.157 0.000 2.368 108 S HA -0.264 4.205 4.470 -0.001 0.000 0.225 108 S C 1.827 176.508 174.600 0.136 0.000 1.030 108 S CA 1.780 60.062 58.200 0.137 0.000 0.999 108 S CB -0.297 62.990 63.200 0.144 0.000 0.844 108 S HN 0.600 nan 8.310 nan 0.000 0.459 109 E N 1.553 121.848 120.200 0.159 0.000 2.106 109 E HA -0.094 4.256 4.350 -0.001 0.000 0.192 109 E C 2.101 178.776 176.600 0.126 0.000 0.984 109 E CA 0.937 57.429 56.400 0.155 0.000 0.806 109 E CB -0.302 29.514 29.700 0.193 0.000 0.750 109 E HN 0.447 nan 8.360 nan 0.000 0.458 110 A N 1.278 124.167 122.820 0.116 0.000 1.933 110 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 110 A C 2.169 179.775 177.584 0.037 0.000 1.175 110 A CA 1.348 53.422 52.037 0.062 0.000 0.628 110 A CB -0.625 18.397 19.000 0.037 0.000 0.814 110 A HN 0.352 nan 8.150 nan 0.000 0.444 111 I N -0.402 120.202 120.570 0.057 0.000 2.127 111 I HA -0.296 3.874 4.170 -0.001 0.000 0.241 111 I C 2.309 178.442 176.117 0.027 0.000 1.075 111 I CA 1.623 62.953 61.300 0.050 0.000 1.334 111 I CB -0.330 37.725 38.000 0.091 0.000 1.040 111 I HN 0.301 nan 8.210 nan 0.000 0.405 112 I N 0.020 120.639 120.570 0.082 0.000 2.226 112 I HA -0.325 3.845 4.170 -0.001 0.000 0.245 112 I C 2.588 178.754 176.117 0.083 0.000 1.100 112 I CA 1.487 62.862 61.300 0.124 0.000 1.374 112 I CB -0.393 37.747 38.000 0.233 0.000 1.057 112 I HN 0.282 nan 8.210 nan 0.000 0.413 113 Q N -0.073 119.769 119.800 0.069 0.000 2.124 113 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 113 Q C 2.414 178.404 176.000 -0.017 0.000 0.977 113 Q CA 1.533 57.361 55.803 0.041 0.000 0.850 113 Q CB -0.101 28.654 28.738 0.027 0.000 0.901 113 Q HN 0.388 nan 8.270 nan 0.000 0.429 114 V N 0.995 120.881 119.914 -0.048 0.000 2.295 114 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 114 V C 2.156 178.176 176.094 -0.122 0.000 1.049 114 V CA 1.550 63.798 62.300 -0.087 0.000 1.024 114 V CB -0.534 31.247 31.823 -0.070 0.000 0.648 114 V HN 0.360 nan 8.190 nan 0.000 0.447 115 L N -0.336 120.773 121.223 -0.190 0.000 2.017 115 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 115 L C 2.670 179.345 176.870 -0.326 0.000 1.073 115 L CA 1.856 56.474 54.840 -0.369 0.000 0.745 115 L CB -0.708 40.734 42.059 -1.028 0.000 0.894 115 L HN 0.360 nan 8.230 nan 0.000 0.432 116 Q N 0.323 120.023 119.800 -0.167 0.000 2.084 116 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 116 Q C 2.240 178.266 176.000 0.043 0.000 0.978 116 Q CA 2.374 58.280 55.803 0.172 0.000 0.844 116 Q CB -0.233 28.644 28.738 0.231 0.000 0.898 116 Q HN 0.374 nan 8.270 nan 0.000 0.426 117 S N 0.279 115.954 115.700 -0.042 0.000 2.348 117 S HA -0.109 4.360 4.470 -0.001 0.000 0.221 117 S C 1.701 176.198 174.600 -0.172 0.000 1.033 117 S CA 1.609 59.756 58.200 -0.087 0.000 1.010 117 S CB -0.181 62.953 63.200 -0.109 0.000 0.891 117 S HN 0.441 nan 8.310 nan 0.000 0.442 118 K N 0.047 120.266 120.400 -0.301 0.000 2.262 118 K HA 0.082 4.402 4.320 -0.001 0.000 0.200 118 K C 0.134 176.319 176.600 -0.693 0.000 1.049 118 K CA 0.699 56.648 56.287 -0.564 0.000 0.979 118 K CB 0.105 32.083 32.500 -0.869 0.000 0.773 118 K HN 0.422 nan 8.250 nan 0.000 0.474 119 H N 0.163 119.219 119.070 -0.024 0.000 2.624 119 H HA 0.156 4.711 4.556 -0.001 0.000 0.233 119 H C -2.116 173.269 175.328 0.095 0.000 1.376 119 H CA -1.677 54.384 56.048 0.022 0.000 1.137 119 H CB 0.717 30.481 29.762 0.003 0.000 1.867 119 H HN 0.035 nan 8.280 nan 0.000 0.547 120 P HA -0.126 nan 4.420 nan 0.000 0.218 120 P C 1.740 179.124 177.300 0.140 0.000 1.148 120 P CA 1.289 64.474 63.100 0.140 0.000 0.822 120 P CB 0.050 31.792 31.700 0.070 0.000 0.784 121 G N -0.374 108.497 108.800 0.119 0.000 2.464 121 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.217 121 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.217 121 G C 0.772 175.740 174.900 0.114 0.000 1.138 121 G CA 0.496 45.653 45.100 0.094 0.000 0.793 121 G HN 0.233 nan 8.290 nan 0.000 0.539 122 D N -1.224 119.277 120.400 0.167 0.000 2.367 122 D HA 0.130 4.769 4.640 -0.001 0.000 0.207 122 D C 0.044 176.487 176.300 0.239 0.000 1.034 122 D CA -0.250 53.845 54.000 0.158 0.000 0.861 122 D CB 0.242 41.121 40.800 0.132 0.000 0.943 122 D HN 0.181 nan 8.370 nan 0.000 0.515 123 F N 1.680 121.669 119.950 0.064 0.000 2.461 123 F HA 0.484 5.010 4.527 -0.001 0.000 0.321 123 F C 0.921 176.744 175.800 0.038 0.000 1.203 123 F CA -0.964 57.070 58.000 0.057 0.000 1.238 123 F CB -0.214 38.837 39.000 0.086 0.000 1.528 123 F HN -0.190 nan 8.300 nan 0.000 0.554 124 G N 0.768 109.525 108.800 -0.072 0.000 2.508 124 G HA2 0.383 4.343 3.960 -0.001 0.000 0.278 124 G HA3 0.383 4.343 3.960 -0.001 0.000 0.278 124 G C 1.058 175.825 174.900 -0.221 0.000 1.389 124 G CA -0.037 44.994 45.100 -0.116 0.000 1.050 124 G HN 0.529 nan 8.290 nan 0.000 0.522 125 A N -0.626 122.109 122.820 -0.141 0.000 1.883 125 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 125 A C 2.042 179.530 177.584 -0.161 0.000 1.186 125 A CA 2.457 54.408 52.037 -0.143 0.000 0.624 125 A CB -0.653 18.296 19.000 -0.085 0.000 0.822 125 A HN 0.514 nan 8.150 nan 0.000 0.444 126 D N -0.291 120.033 120.400 -0.126 0.000 2.097 126 D HA -0.031 4.608 4.640 -0.001 0.000 0.195 126 D C 2.288 178.510 176.300 -0.131 0.000 0.989 126 D CA 1.686 55.622 54.000 -0.107 0.000 0.827 126 D CB -0.430 40.329 40.800 -0.069 0.000 0.966 126 D HN 0.401 nan 8.370 nan 0.000 0.456 127 A N 0.512 123.241 122.820 -0.152 0.000 1.898 127 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 127 A C 2.109 179.485 177.584 -0.347 0.000 1.181 127 A CA 1.463 53.417 52.037 -0.140 0.000 0.620 127 A CB -0.625 18.351 19.000 -0.039 0.000 0.819 127 A HN 0.227 nan 8.150 nan 0.000 0.442 128 Q N -0.576 118.821 119.800 -0.672 0.000 2.096 128 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 128 Q C 2.187 178.049 176.000 -0.229 0.000 0.982 128 Q CA 1.434 56.841 55.803 -0.660 0.000 0.850 128 Q CB -0.516 27.883 28.738 -0.565 0.000 0.901 128 Q HN 0.674 nan 8.270 nan 0.000 0.422 129 G N 0.600 109.291 108.800 -0.182 0.000 2.418 129 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 129 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 129 G C 1.492 176.329 174.900 -0.105 0.000 1.158 129 G CA 0.841 45.873 45.100 -0.112 0.000 0.771 129 G HN 0.426 nan 8.290 nan 0.000 0.545 130 A N 0.214 122.965 122.820 -0.115 0.000 1.898 130 A HA 0.039 4.359 4.320 -0.001 0.000 0.216 130 A C 2.314 179.828 177.584 -0.117 0.000 1.181 130 A CA 2.201 54.150 52.037 -0.147 0.000 0.620 130 A CB -0.368 18.558 19.000 -0.122 0.000 0.819 130 A HN 0.369 nan 8.150 nan 0.000 0.442 131 M N 0.221 119.817 119.600 -0.007 0.000 2.117 131 M HA -0.088 4.391 4.480 -0.001 0.000 0.262 131 M C 2.277 178.608 176.300 0.052 0.000 1.065 131 M CA 2.164 57.516 55.300 0.087 0.000 1.114 131 M CB -0.609 32.182 32.600 0.319 0.000 1.361 131 M HN 0.432 nan 8.290 nan 0.000 0.408 132 S N -0.612 115.111 115.700 0.038 0.000 2.402 132 S HA -0.122 4.348 4.470 -0.001 0.000 0.229 132 S C 1.985 176.580 174.600 -0.007 0.000 1.021 132 S CA 1.321 59.541 58.200 0.035 0.000 0.974 132 S CB -0.234 62.983 63.200 0.029 0.000 0.800 132 S HN 0.596 nan 8.310 nan 0.000 0.484 133 K N 0.638 120.998 120.400 -0.067 0.000 2.097 133 K HA 0.113 4.432 4.320 -0.001 0.000 0.205 133 K C 2.404 178.933 176.600 -0.119 0.000 1.050 133 K CA 1.018 57.245 56.287 -0.101 0.000 0.938 133 K CB -0.363 32.032 32.500 -0.174 0.000 0.718 133 K HN 0.459 nan 8.250 nan 0.000 0.442 134 A N 1.159 123.873 122.820 -0.177 0.000 1.902 134 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 134 A C 2.045 179.651 177.584 0.037 0.000 1.181 134 A CA 1.253 53.196 52.037 -0.157 0.000 0.623 134 A CB -0.553 18.317 19.000 -0.215 0.000 0.818 134 A HN 0.160 nan 8.150 nan 0.000 0.443 135 L N -0.962 120.291 121.223 0.049 0.000 2.109 135 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 135 L C 2.614 179.584 176.870 0.167 0.000 1.086 135 L CA 1.601 56.517 54.840 0.126 0.000 0.760 135 L CB -0.468 41.650 42.059 0.099 0.000 0.910 135 L HN 0.605 nan 8.230 nan 0.000 0.437 136 E N 0.689 120.939 120.200 0.083 0.000 2.153 136 E HA -0.270 4.079 4.350 -0.001 0.000 0.194 136 E C 2.205 178.835 176.600 0.050 0.000 0.988 136 E CA 1.053 57.486 56.400 0.055 0.000 0.811 136 E CB 0.018 29.731 29.700 0.021 0.000 0.746 136 E HN 0.325 nan 8.360 nan 0.000 0.466 137 L N 0.486 121.756 121.223 0.078 0.000 2.017 137 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 137 L C 2.153 179.104 176.870 0.134 0.000 1.073 137 L CA 1.931 56.840 54.840 0.115 0.000 0.745 137 L CB -0.901 41.257 42.059 0.164 0.000 0.894 137 L HN 0.285 nan 8.230 nan 0.000 0.432 138 F N 0.583 120.541 119.950 0.014 0.000 2.095 138 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 138 F C 2.543 178.282 175.800 -0.102 0.000 1.104 138 F CA 1.929 59.870 58.000 -0.097 0.000 1.232 138 F CB -0.405 38.522 39.000 -0.121 0.000 0.987 138 F HN 0.020 nan 8.300 nan 0.000 0.475 139 R N 0.475 120.835 120.500 -0.234 0.000 2.081 139 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 139 R C 2.048 178.161 176.300 -0.311 0.000 1.131 139 R CA 1.857 57.742 56.100 -0.360 0.000 0.960 139 R CB -0.903 29.333 30.300 -0.107 0.000 0.856 139 R HN 0.509 nan 8.270 nan 0.000 0.436 140 N N 0.379 118.979 118.700 -0.166 0.000 2.104 140 N HA -0.168 4.572 4.740 -0.001 0.000 0.190 140 N C 1.083 176.507 175.510 -0.143 0.000 1.024 140 N CA 1.310 54.288 53.050 -0.121 0.000 0.853 140 N CB -0.101 38.356 38.487 -0.049 0.000 1.008 140 N HN 0.158 nan 8.380 nan 0.000 0.424 141 D N 0.301 120.618 120.400 -0.139 0.000 2.224 141 D HA -0.049 4.590 4.640 -0.001 0.000 0.205 141 D C 1.975 178.130 176.300 -0.242 0.000 0.965 141 D CA 0.656 54.588 54.000 -0.113 0.000 0.852 141 D CB -0.031 40.788 40.800 0.032 0.000 0.947 141 D HN 0.231 nan 8.370 nan 0.000 0.494 142 M N 0.470 119.793 119.600 -0.462 0.000 2.067 142 M HA -0.071 4.409 4.480 -0.001 0.000 0.260 142 M C 2.303 178.237 176.300 -0.609 0.000 1.069 142 M CA 0.990 55.924 55.300 -0.610 0.000 1.117 142 M CB -0.954 31.118 32.600 -0.880 0.000 1.334 142 M HN -0.007 nan 8.290 nan 0.000 0.407 143 A N 0.043 122.555 122.820 -0.512 0.000 1.972 143 A HA -0.005 4.314 4.320 -0.001 0.000 0.219 143 A C 2.364 179.883 177.584 -0.109 0.000 1.169 143 A CA 1.986 53.826 52.037 -0.329 0.000 0.635 143 A CB -0.790 18.082 19.000 -0.213 0.000 0.810 143 A HN 0.514 nan 8.150 nan 0.000 0.446 144 A N -0.677 122.084 122.820 -0.097 0.000 1.929 144 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 144 A C 2.083 179.677 177.584 0.017 0.000 1.176 144 A CA 1.998 54.019 52.037 -0.026 0.000 0.628 144 A CB -0.287 18.695 19.000 -0.028 0.000 0.816 144 A HN 0.421 nan 8.150 nan 0.000 0.444 145 K N -1.558 118.847 120.400 0.009 0.000 2.116 145 K HA -0.006 4.313 4.320 -0.001 0.000 0.203 145 K C 1.727 178.465 176.600 0.230 0.000 1.052 145 K CA 0.943 57.281 56.287 0.085 0.000 0.952 145 K CB -0.357 32.180 32.500 0.061 0.000 0.729 145 K HN 0.453 nan 8.250 nan 0.000 0.446 146 Y N 1.421 121.760 120.300 0.065 0.000 2.207 146 Y HA -0.228 4.321 4.550 -0.001 0.000 0.287 146 Y C 1.879 177.848 175.900 0.115 0.000 1.156 146 Y CA 1.592 59.791 58.100 0.164 0.000 1.182 146 Y CB -0.484 38.120 38.460 0.241 0.000 0.979 146 Y HN 0.168 nan 8.280 nan 0.000 0.521 147 K N 0.527 121.070 120.400 0.239 0.000 2.305 147 K HA -0.094 4.226 4.320 -0.001 0.000 0.199 147 K C 1.721 178.371 176.600 0.084 0.000 1.047 147 K CA 1.299 57.656 56.287 0.116 0.000 0.976 147 K CB -0.320 32.216 32.500 0.060 0.000 0.765 147 K HN 0.348 nan 8.250 nan 0.000 0.474 148 E N 1.444 121.697 120.200 0.088 0.000 2.285 148 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 148 E C 1.692 178.331 176.600 0.065 0.000 0.997 148 E CA 0.400 56.836 56.400 0.061 0.000 0.845 148 E CB -0.040 29.691 29.700 0.051 0.000 0.782 148 E HN 0.437 nan 8.360 nan 0.000 0.491 149 L N 0.087 121.365 121.223 0.091 0.000 2.492 149 L HA 0.148 4.488 4.340 -0.001 0.000 0.223 149 L C 1.318 178.225 176.870 0.061 0.000 1.132 149 L CA 0.649 55.531 54.840 0.070 0.000 0.850 149 L CB 0.128 42.235 42.059 0.080 0.000 0.966 149 L HN 0.461 nan 8.230 nan 0.000 0.454 150 G N 0.011 108.855 108.800 0.074 0.000 2.142 150 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.225 150 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.225 150 G C -0.055 174.892 174.900 0.078 0.000 1.015 150 G CA -0.235 44.898 45.100 0.055 0.000 0.716 150 G HN 0.158 nan 8.290 nan 0.000 0.508 151 F N 1.175 121.078 119.950 -0.078 0.000 2.385 151 F HA 0.528 5.054 4.527 -0.001 0.000 0.336 151 F C 1.566 177.310 175.800 -0.092 0.000 1.100 151 F CA -0.727 57.178 58.000 -0.158 0.000 1.116 151 F CB 1.240 40.014 39.000 -0.376 0.000 1.166 151 F HN 0.288 nan 8.300 nan 0.000 0.511 152 Q N 2.533 121.865 119.800 -0.779 0.000 2.570 152 Q HA 0.014 4.354 4.340 -0.001 0.000 0.218 152 Q C -0.045 175.663 176.000 -0.488 0.000 0.973 152 Q CA 1.382 56.757 55.803 -0.713 0.000 0.953 152 Q CB -1.429 26.758 28.738 -0.918 0.000 0.942 152 Q HN 0.999 nan 8.270 nan 0.000 0.552 153 G N 0.000 108.651 108.800 -0.249 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925