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 2h1c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILLDTNVIS EPLRPQPNER VVAWLDSLIL EDVYLSAITV AELRLGVALL DATA SEQUENCE LNGKKKNVLH ERLEQSILPL FAGRILPFDE PVAAIYAQIR SYAKTHGKEI DATA SEQUENCE AAADGYIAAT AKQHSLTVAT RDTGSFFAAD VAVFNPWHL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.391 176.300 0.152 0.000 1.140 1 M CA 0.000 55.382 55.300 0.137 0.000 0.988 1 M CB 0.000 32.674 32.600 0.123 0.000 1.302 2 I N 2.488 123.191 120.570 0.221 0.000 2.569 2 I HA 0.565 4.147 4.170 -0.980 0.000 0.296 2 I C -1.001 175.272 176.117 0.261 0.000 1.028 2 I CA -0.753 60.685 61.300 0.230 0.000 1.082 2 I CB 2.048 40.204 38.000 0.260 0.000 1.264 2 I HN 0.631 nan 8.210 nan 0.000 0.429 3 L N 6.917 128.252 121.223 0.186 0.000 2.316 3 L HA 0.480 4.232 4.340 -0.980 0.000 0.280 3 L C -0.863 176.076 176.870 0.116 0.000 1.006 3 L CA -0.185 54.746 54.840 0.152 0.000 0.836 3 L CB 0.908 43.022 42.059 0.092 0.000 1.221 3 L HN 0.363 nan 8.230 nan 0.000 0.418 4 L N 4.210 125.504 121.223 0.117 0.000 2.319 4 L HA 0.292 4.044 4.340 -0.980 0.000 0.280 4 L C 0.132 177.026 176.870 0.040 0.000 1.099 4 L CA -0.357 54.546 54.840 0.105 0.000 0.828 4 L CB 0.807 42.927 42.059 0.102 0.000 1.150 4 L HN 0.584 nan 8.230 nan 0.000 0.442 5 D N 1.439 121.857 120.400 0.030 0.000 2.354 5 D HA 0.081 4.133 4.640 -0.980 0.000 0.247 5 D C 1.142 177.475 176.300 0.054 0.000 1.138 5 D CA -0.221 53.795 54.000 0.028 0.000 0.958 5 D CB 1.497 42.284 40.800 -0.021 0.000 1.144 5 D HN 0.497 nan 8.370 nan 0.000 0.458 6 T N 1.178 115.767 114.554 0.059 0.000 2.699 6 T HA -0.221 3.541 4.350 -0.980 0.000 0.268 6 T C 1.391 176.137 174.700 0.076 0.000 1.036 6 T CA 1.868 64.000 62.100 0.054 0.000 1.147 6 T CB -0.502 68.397 68.868 0.052 0.000 0.862 6 T HN 0.632 nan 8.240 nan 0.000 0.446 7 N N 1.212 119.964 118.700 0.088 0.000 2.453 7 N HA -0.044 4.107 4.740 -0.980 0.000 0.183 7 N C 1.453 177.102 175.510 0.232 0.000 1.041 7 N CA 0.641 53.763 53.050 0.120 0.000 0.900 7 N CB -0.592 37.927 38.487 0.053 0.000 0.961 7 N HN 0.269 nan 8.380 nan 0.000 0.443 8 V N 0.505 120.546 119.914 0.212 0.000 2.426 8 V HA 0.061 3.592 4.120 -0.980 0.000 0.242 8 V C 2.127 178.324 176.094 0.172 0.000 1.036 8 V CA 0.845 63.293 62.300 0.247 0.000 1.044 8 V CB -0.467 31.497 31.823 0.235 0.000 0.688 8 V HN 0.360 nan 8.190 nan 0.000 0.462 9 I N 0.013 120.659 120.570 0.127 0.000 2.493 9 I HA -0.189 3.393 4.170 -0.980 0.000 0.254 9 I C 2.163 178.330 176.117 0.083 0.000 1.160 9 I CA 1.269 62.625 61.300 0.094 0.000 1.445 9 I CB 0.141 38.158 38.000 0.028 0.000 1.086 9 I HN 0.301 nan 8.210 nan 0.000 0.433 10 S N 0.289 116.043 115.700 0.091 0.000 2.470 10 S HA -0.122 3.760 4.470 -0.980 0.000 0.225 10 S C 1.618 176.277 174.600 0.097 0.000 1.006 10 S CA 0.775 59.025 58.200 0.083 0.000 0.934 10 S CB -0.019 63.229 63.200 0.079 0.000 0.778 10 S HN 0.471 nan 8.310 nan 0.000 0.517 11 E N 2.270 122.547 120.200 0.129 0.000 2.058 11 E HA -0.102 3.660 4.350 -0.980 0.000 0.194 11 E C -1.067 175.568 176.600 0.060 0.000 0.997 11 E CA 1.621 58.095 56.400 0.122 0.000 0.801 11 E CB -1.059 28.708 29.700 0.112 0.000 0.746 11 E HN 0.317 nan 8.360 nan 0.000 0.450 12 P HA -0.090 nan 4.420 nan 0.000 0.225 12 P C 0.694 178.013 177.300 0.031 0.000 1.148 12 P CA 1.008 64.123 63.100 0.025 0.000 0.779 12 P CB 0.010 31.726 31.700 0.026 0.000 0.780 13 L N -1.880 119.369 121.223 0.042 0.000 2.554 13 L HA 0.044 3.796 4.340 -0.980 0.000 0.226 13 L C 1.254 178.148 176.870 0.039 0.000 1.137 13 L CA 0.185 55.048 54.840 0.039 0.000 0.863 13 L CB -0.365 41.719 42.059 0.042 0.000 0.985 13 L HN -0.059 nan 8.230 nan 0.000 0.451 14 R N 0.243 120.770 120.500 0.045 0.000 2.615 14 R HA 0.108 3.860 4.340 -0.980 0.000 0.270 14 R C -1.318 175.003 176.300 0.035 0.000 1.081 14 R CA -1.491 54.636 56.100 0.046 0.000 1.154 14 R CB -0.075 30.262 30.300 0.062 0.000 1.063 14 R HN -0.210 nan 8.270 nan 0.000 0.519 15 P HA -0.182 nan 4.420 nan 0.000 0.215 15 P C -0.353 176.962 177.300 0.024 0.000 1.157 15 P CA 1.525 64.640 63.100 0.026 0.000 0.874 15 P CB 0.289 32.004 31.700 0.025 0.000 0.790 16 Q N -0.487 119.330 119.800 0.028 0.000 2.907 16 Q HA 0.273 4.025 4.340 -0.980 0.000 0.262 16 Q C -2.387 173.631 176.000 0.029 0.000 0.997 16 Q CA -1.743 54.075 55.803 0.025 0.000 0.797 16 Q CB 0.815 29.569 28.738 0.026 0.000 1.228 16 Q HN 0.270 nan 8.270 nan 0.000 0.466 17 P HA -0.072 nan 4.420 nan 0.000 0.269 17 P C -0.371 176.918 177.300 -0.018 0.000 1.215 17 P CA -0.249 62.858 63.100 0.011 0.000 0.780 17 P CB 0.762 32.462 31.700 0.000 0.000 0.898 18 N N 1.987 120.652 118.700 -0.058 0.000 2.416 18 N HA -0.050 4.101 4.740 -0.980 0.000 0.265 18 N C 0.713 176.127 175.510 -0.160 0.000 1.195 18 N CA 0.110 53.082 53.050 -0.129 0.000 0.943 18 N CB 0.567 38.873 38.487 -0.301 0.000 1.115 18 N HN 0.204 nan 8.380 nan 0.000 0.481 19 E N 3.387 123.532 120.200 -0.092 0.000 2.160 19 E HA -0.216 3.545 4.350 -0.980 0.000 0.195 19 E C 1.712 178.266 176.600 -0.076 0.000 0.991 19 E CA 1.162 57.523 56.400 -0.065 0.000 0.810 19 E CB -0.094 29.586 29.700 -0.033 0.000 0.742 19 E HN 0.631 nan 8.360 nan 0.000 0.466 20 R N 0.684 121.115 120.500 -0.116 0.000 2.096 20 R HA -0.103 3.649 4.340 -0.980 0.000 0.235 20 R C 1.874 178.111 176.300 -0.105 0.000 1.127 20 R CA 1.200 57.244 56.100 -0.094 0.000 0.968 20 R CB -0.101 30.125 30.300 -0.123 0.000 0.861 20 R HN 0.143 nan 8.270 nan 0.000 0.440 21 V N 0.155 119.896 119.914 -0.289 0.000 2.379 21 V HA -0.178 3.354 4.120 -0.980 0.000 0.245 21 V C 2.363 178.442 176.094 -0.024 0.000 1.044 21 V CA 1.394 63.528 62.300 -0.278 0.000 1.036 21 V CB -0.112 31.291 31.823 -0.701 0.000 0.664 21 V HN 0.170 nan 8.190 nan 0.000 0.453 22 V N 0.582 120.458 119.914 -0.063 0.000 2.295 22 V HA -0.277 3.255 4.120 -0.980 0.000 0.246 22 V C 2.765 178.872 176.094 0.021 0.000 1.049 22 V CA 2.142 64.436 62.300 -0.011 0.000 1.024 22 V CB -1.223 30.584 31.823 -0.027 0.000 0.648 22 V HN 0.552 nan 8.190 nan 0.000 0.447 23 A N -0.925 121.911 122.820 0.027 0.000 1.908 23 A HA -0.301 3.431 4.320 -0.980 0.000 0.218 23 A C 1.963 179.594 177.584 0.078 0.000 1.181 23 A CA 2.136 54.197 52.037 0.040 0.000 0.627 23 A CB -0.963 18.064 19.000 0.045 0.000 0.818 23 A HN 0.751 nan 8.150 nan 0.000 0.445 24 W N 0.599 121.888 121.300 -0.019 0.000 2.358 24 W HA -0.144 3.926 4.660 -0.984 0.000 0.303 24 W C 1.739 178.269 176.519 0.017 0.000 1.208 24 W CA 1.843 59.203 57.345 0.025 0.000 1.274 24 W CB -0.412 29.104 29.460 0.094 0.000 1.138 24 W HN 0.252 nan 8.180 nan 0.000 0.515 25 L N 0.394 121.608 121.223 -0.015 0.000 2.079 25 L HA -0.240 3.512 4.340 -0.980 0.000 0.210 25 L C 2.001 178.714 176.870 -0.262 0.000 1.081 25 L CA 1.639 56.343 54.840 -0.226 0.000 0.752 25 L CB -0.831 41.232 42.059 0.006 0.000 0.896 25 L HN -0.108 nan 8.230 nan 0.000 0.433 26 D N -0.837 119.470 120.400 -0.156 0.000 2.312 26 D HA -0.104 3.947 4.640 -0.980 0.000 0.211 26 D C 2.232 178.429 176.300 -0.171 0.000 0.964 26 D CA 1.338 55.256 54.000 -0.136 0.000 0.877 26 D CB 0.101 40.855 40.800 -0.076 0.000 0.924 26 D HN 0.363 nan 8.370 nan 0.000 0.515 27 S N -0.588 114.968 115.700 -0.240 0.000 2.558 27 S HA 0.070 3.952 4.470 -0.980 0.000 0.217 27 S C 0.994 175.423 174.600 -0.285 0.000 0.975 27 S CA -0.283 57.782 58.200 -0.225 0.000 0.912 27 S CB -0.075 63.007 63.200 -0.197 0.000 0.776 27 S HN 0.070 nan 8.310 nan 0.000 0.526 28 L N 1.406 122.397 121.223 -0.386 0.000 2.418 28 L HA 0.421 4.173 4.340 -0.980 0.000 0.265 28 L C -0.399 176.337 176.870 -0.224 0.000 1.143 28 L CA -0.898 53.730 54.840 -0.352 0.000 0.809 28 L CB 0.393 42.174 42.059 -0.462 0.000 1.124 28 L HN 0.119 nan 8.230 nan 0.000 0.456 29 I N 2.222 122.688 120.570 -0.173 0.000 2.337 29 I HA 0.006 3.587 4.170 -0.980 0.000 0.291 29 I C 0.823 176.848 176.117 -0.153 0.000 1.046 29 I CA -0.017 61.200 61.300 -0.138 0.000 1.324 29 I CB 1.213 39.153 38.000 -0.100 0.000 1.409 29 I HN 0.502 nan 8.210 nan 0.000 0.494 30 L N 5.930 127.046 121.223 -0.179 0.000 2.021 30 L HA -0.234 3.517 4.340 -0.980 0.000 0.215 30 L C 2.019 178.741 176.870 -0.246 0.000 1.074 30 L CA 2.001 56.700 54.840 -0.236 0.000 0.760 30 L CB -0.424 41.473 42.059 -0.271 0.000 0.889 30 L HN 0.637 nan 8.230 nan 0.000 0.433 31 E N -0.280 119.801 120.200 -0.198 0.000 2.267 31 E HA -0.171 3.591 4.350 -0.980 0.000 0.197 31 E C 1.311 177.799 176.600 -0.187 0.000 0.998 31 E CA 1.211 57.495 56.400 -0.194 0.000 0.830 31 E CB -0.336 29.293 29.700 -0.119 0.000 0.751 31 E HN 0.571 nan 8.360 nan 0.000 0.491 32 D N -0.668 119.665 120.400 -0.111 0.000 2.340 32 D HA 0.053 4.104 4.640 -0.980 0.000 0.217 32 D C -0.549 175.788 176.300 0.061 0.000 1.081 32 D CA 0.103 54.116 54.000 0.021 0.000 0.842 32 D CB 0.548 41.364 40.800 0.028 0.000 0.934 32 D HN -0.065 nan 8.370 nan 0.000 0.511 33 V N 1.357 121.212 119.914 -0.099 0.000 2.417 33 V HA 0.346 3.878 4.120 -0.980 0.000 0.291 33 V C -0.673 175.408 176.094 -0.021 0.000 1.024 33 V CA -0.819 61.518 62.300 0.061 0.000 0.861 33 V CB 1.045 32.931 31.823 0.105 0.000 0.985 33 V HN -0.057 nan 8.190 nan 0.000 0.436 34 Y N 4.001 124.405 120.300 0.173 0.000 2.587 34 Y HA 0.775 4.735 4.550 -0.984 0.000 0.337 34 Y C -0.090 175.807 175.900 -0.005 0.000 1.065 34 Y CA -1.112 57.061 58.100 0.122 0.000 1.126 34 Y CB 1.806 40.276 38.460 0.017 0.000 1.279 34 Y HN 0.381 nan 8.280 nan 0.000 0.489 35 L N 1.083 122.341 121.223 0.058 0.000 2.401 35 L HA 0.508 4.260 4.340 -0.980 0.000 0.266 35 L C -0.294 176.579 176.870 0.006 0.000 0.991 35 L CA -0.922 53.857 54.840 -0.103 0.000 0.818 35 L CB 2.287 44.119 42.059 -0.378 0.000 1.321 35 L HN 0.618 nan 8.230 nan 0.000 0.413 36 S N 1.056 116.771 115.700 0.026 0.000 2.584 36 S HA 0.411 4.293 4.470 -0.980 0.000 0.273 36 S C 1.120 175.745 174.600 0.040 0.000 1.311 36 S CA 0.154 58.396 58.200 0.069 0.000 1.034 36 S CB 1.731 65.005 63.200 0.123 0.000 0.939 36 S HN 0.719 nan 8.310 nan 0.000 0.513 37 A N 5.165 128.018 122.820 0.054 0.000 2.024 37 A HA -0.018 3.714 4.320 -0.980 0.000 0.220 37 A C 1.962 179.558 177.584 0.020 0.000 1.164 37 A CA 1.065 53.121 52.037 0.031 0.000 0.643 37 A CB -0.659 18.365 19.000 0.040 0.000 0.806 37 A HN 0.844 nan 8.150 nan 0.000 0.451 38 I N -0.024 120.570 120.570 0.039 0.000 2.226 38 I HA -0.169 3.413 4.170 -0.980 0.000 0.245 38 I C 2.448 178.587 176.117 0.037 0.000 1.100 38 I CA 1.983 63.301 61.300 0.030 0.000 1.374 38 I CB -1.836 36.211 38.000 0.078 0.000 1.057 38 I HN 0.253 nan 8.210 nan 0.000 0.413 39 T N 0.999 115.576 114.554 0.039 0.000 2.821 39 T HA -0.074 3.688 4.350 -0.980 0.000 0.267 39 T C 2.185 176.877 174.700 -0.012 0.000 1.046 39 T CA 0.980 63.090 62.100 0.017 0.000 1.139 39 T CB -0.301 68.568 68.868 0.001 0.000 0.871 39 T HN 0.099 nan 8.240 nan 0.000 0.454 40 V N 1.726 121.624 119.914 -0.027 0.000 2.407 40 V HA -0.156 3.376 4.120 -0.980 0.000 0.248 40 V C 2.874 178.960 176.094 -0.012 0.000 1.055 40 V CA 1.629 63.908 62.300 -0.035 0.000 1.049 40 V CB -1.169 30.633 31.823 -0.035 0.000 0.662 40 V HN 0.522 nan 8.190 nan 0.000 0.455 41 A N -0.125 122.693 122.820 -0.003 0.000 1.902 41 A HA -0.232 3.500 4.320 -0.980 0.000 0.217 41 A C 2.170 179.760 177.584 0.009 0.000 1.181 41 A CA 1.841 53.879 52.037 0.002 0.000 0.623 41 A CB -0.419 18.579 19.000 -0.003 0.000 0.818 41 A HN 0.641 nan 8.150 nan 0.000 0.443 42 E N -0.102 120.106 120.200 0.013 0.000 2.106 42 E HA -0.108 3.654 4.350 -0.980 0.000 0.192 42 E C 1.948 178.558 176.600 0.017 0.000 0.984 42 E CA 0.990 57.402 56.400 0.020 0.000 0.806 42 E CB -0.298 29.420 29.700 0.029 0.000 0.750 42 E HN 0.618 nan 8.360 nan 0.000 0.458 43 L N 0.585 121.813 121.223 0.009 0.000 2.017 43 L HA -0.173 3.579 4.340 -0.980 0.000 0.208 43 L C 2.617 179.495 176.870 0.013 0.000 1.073 43 L CA 1.267 56.111 54.840 0.007 0.000 0.745 43 L CB -0.332 41.721 42.059 -0.010 0.000 0.894 43 L HN 0.031 nan 8.230 nan 0.000 0.432 44 R N -0.438 120.068 120.500 0.010 0.000 2.096 44 R HA -0.186 3.565 4.340 -0.980 0.000 0.235 44 R C 2.178 178.501 176.300 0.039 0.000 1.127 44 R CA 1.209 57.324 56.100 0.024 0.000 0.968 44 R CB -0.434 29.878 30.300 0.021 0.000 0.861 44 R HN 0.180 nan 8.270 nan 0.000 0.440 45 L N 0.268 121.508 121.223 0.029 0.000 2.056 45 L HA 0.019 3.770 4.340 -0.980 0.000 0.207 45 L C 2.094 178.981 176.870 0.030 0.000 1.078 45 L CA 2.088 56.945 54.840 0.028 0.000 0.749 45 L CB -1.032 41.039 42.059 0.021 0.000 0.901 45 L HN 0.157 nan 8.230 nan 0.000 0.433 46 G N -0.874 107.943 108.800 0.028 0.000 2.446 46 G HA2 -0.218 3.153 3.960 -0.980 0.000 0.217 46 G HA3 -0.218 3.153 3.960 -0.980 0.000 0.217 46 G C 1.531 176.451 174.900 0.034 0.000 1.168 46 G CA 1.187 46.304 45.100 0.028 0.000 0.771 46 G HN 0.339 nan 8.290 nan 0.000 0.551 47 V N 1.512 121.451 119.914 0.041 0.000 2.343 47 V HA -0.105 3.427 4.120 -0.980 0.000 0.247 47 V C 3.283 179.413 176.094 0.059 0.000 1.051 47 V CA 1.931 64.263 62.300 0.054 0.000 1.036 47 V CB -0.797 31.068 31.823 0.069 0.000 0.654 47 V HN 0.467 nan 8.190 nan 0.000 0.451 48 A N -0.720 122.136 122.820 0.060 0.000 2.121 48 A HA -0.022 3.710 4.320 -0.980 0.000 0.218 48 A C 1.990 179.591 177.584 0.028 0.000 1.154 48 A CA 1.213 53.279 52.037 0.047 0.000 0.679 48 A CB -0.412 18.616 19.000 0.047 0.000 0.795 48 A HN 0.554 nan 8.150 nan 0.000 0.458 49 L N -0.313 120.926 121.223 0.027 0.000 2.607 49 L HA 0.236 3.987 4.340 -0.980 0.000 0.228 49 L C -0.001 176.881 176.870 0.019 0.000 1.123 49 L CA -0.419 54.433 54.840 0.019 0.000 0.890 49 L CB -0.117 41.953 42.059 0.018 0.000 1.103 49 L HN 0.250 nan 8.230 nan 0.000 0.468 50 L N 0.548 121.785 121.223 0.023 0.000 2.490 50 L HA -0.047 3.705 4.340 -0.980 0.000 0.274 50 L C 1.331 178.210 176.870 0.016 0.000 1.201 50 L CA -0.028 54.825 54.840 0.021 0.000 0.869 50 L CB 0.791 42.866 42.059 0.026 0.000 1.123 50 L HN 0.231 nan 8.230 nan 0.000 0.484 51 L N 1.829 123.060 121.223 0.014 0.000 2.313 51 L HA -0.015 3.737 4.340 -0.980 0.000 0.214 51 L C 1.080 177.955 176.870 0.010 0.000 1.119 51 L CA 0.404 55.250 54.840 0.010 0.000 0.809 51 L CB -0.317 41.747 42.059 0.009 0.000 0.933 51 L HN 0.649 nan 8.230 nan 0.000 0.449 52 N N 0.865 119.572 118.700 0.012 0.000 2.437 52 N HA 0.063 4.215 4.740 -0.980 0.000 0.243 52 N C 0.963 176.479 175.510 0.011 0.000 1.041 52 N CA 0.305 53.362 53.050 0.011 0.000 0.940 52 N CB 1.827 40.322 38.487 0.013 0.000 1.133 52 N HN 0.059 nan 8.380 nan 0.000 0.506 53 G N 3.930 112.734 108.800 0.007 0.000 2.476 53 G HA2 -0.263 3.109 3.960 -0.980 0.000 0.218 53 G HA3 -0.263 3.109 3.960 -0.980 0.000 0.218 53 G C 1.501 176.406 174.900 0.007 0.000 1.164 53 G CA 0.680 45.783 45.100 0.004 0.000 0.768 53 G HN 0.506 nan 8.290 nan 0.000 0.560 54 K N 0.670 121.076 120.400 0.009 0.000 2.032 54 K HA -0.079 3.653 4.320 -0.980 0.000 0.209 54 K C 2.334 178.945 176.600 0.019 0.000 1.048 54 K CA 1.490 57.785 56.287 0.012 0.000 0.927 54 K CB -0.480 32.026 32.500 0.011 0.000 0.712 54 K HN 0.355 nan 8.250 nan 0.000 0.441 55 K N 1.620 122.032 120.400 0.020 0.000 2.057 55 K HA -0.162 3.570 4.320 -0.980 0.000 0.207 55 K C 2.119 178.740 176.600 0.036 0.000 1.049 55 K CA 1.652 57.954 56.287 0.026 0.000 0.931 55 K CB -0.072 32.442 32.500 0.024 0.000 0.714 55 K HN 0.058 nan 8.250 nan 0.000 0.440 56 K N 0.116 120.536 120.400 0.034 0.000 2.032 56 K HA -0.193 3.539 4.320 -0.980 0.000 0.209 56 K C 1.712 178.352 176.600 0.067 0.000 1.048 56 K CA 2.039 58.354 56.287 0.047 0.000 0.927 56 K CB -0.154 32.364 32.500 0.029 0.000 0.712 56 K HN 0.136 nan 8.250 nan 0.000 0.441 57 N N 0.169 118.894 118.700 0.041 0.000 2.084 57 N HA -0.144 4.008 4.740 -0.980 0.000 0.190 57 N C 1.686 177.245 175.510 0.083 0.000 1.030 57 N CA 1.384 54.460 53.050 0.043 0.000 0.849 57 N CB -0.225 38.270 38.487 0.013 0.000 1.012 57 N HN -0.023 nan 8.380 nan 0.000 0.423 58 V N 0.601 120.551 119.914 0.060 0.000 2.295 58 V HA -0.149 3.382 4.120 -0.980 0.000 0.246 58 V C 2.167 178.300 176.094 0.064 0.000 1.049 58 V CA 1.134 63.467 62.300 0.056 0.000 1.024 58 V CB -0.554 31.291 31.823 0.036 0.000 0.648 58 V HN 0.265 nan 8.190 nan 0.000 0.447 59 L N -0.286 120.976 121.223 0.066 0.000 2.141 59 L HA -0.167 3.584 4.340 -0.980 0.000 0.209 59 L C 2.472 179.380 176.870 0.063 0.000 1.094 59 L CA 2.021 56.894 54.840 0.056 0.000 0.763 59 L CB -1.038 41.051 42.059 0.050 0.000 0.908 59 L HN 0.507 nan 8.230 nan 0.000 0.437 60 H N -0.504 118.574 119.070 0.014 0.000 2.321 60 H HA -0.214 3.753 4.556 -0.981 0.000 0.300 60 H C 2.036 177.373 175.328 0.015 0.000 1.087 60 H CA 1.967 58.024 56.048 0.014 0.000 1.319 60 H CB 0.218 29.986 29.762 0.012 0.000 1.379 60 H HN 0.515 nan 8.280 nan 0.000 0.501 61 E N 0.464 120.736 120.200 0.120 0.000 2.058 61 E HA -0.155 3.606 4.350 -0.980 0.000 0.194 61 E C 2.476 179.066 176.600 -0.016 0.000 0.997 61 E CA 1.157 57.594 56.400 0.062 0.000 0.801 61 E CB -0.001 29.752 29.700 0.087 0.000 0.746 61 E HN 0.229 nan 8.360 nan 0.000 0.450 62 R N 0.008 120.507 120.500 -0.003 0.000 2.075 62 R HA -0.092 3.659 4.340 -0.980 0.000 0.232 62 R C 2.422 178.706 176.300 -0.026 0.000 1.126 62 R CA 1.036 57.132 56.100 -0.007 0.000 0.963 62 R CB -1.139 29.166 30.300 0.008 0.000 0.858 62 R HN 0.312 nan 8.270 nan 0.000 0.435 63 L N 1.814 123.005 121.223 -0.053 0.000 1.994 63 L HA -0.141 3.611 4.340 -0.980 0.000 0.208 63 L C 2.004 178.826 176.870 -0.081 0.000 1.071 63 L CA 1.925 56.730 54.840 -0.060 0.000 0.745 63 L CB -0.436 41.572 42.059 -0.085 0.000 0.892 63 L HN 0.028 nan 8.230 nan 0.000 0.431 64 E N -0.633 119.467 120.200 -0.168 0.000 2.072 64 E HA -0.152 3.610 4.350 -0.980 0.000 0.190 64 E C 2.129 178.691 176.600 -0.063 0.000 0.982 64 E CA 0.957 57.270 56.400 -0.144 0.000 0.803 64 E CB -0.218 29.331 29.700 -0.252 0.000 0.755 64 E HN 0.593 nan 8.360 nan 0.000 0.453 65 Q N -0.617 119.153 119.800 -0.050 0.000 2.384 65 Q HA 0.198 3.949 4.340 -0.980 0.000 0.207 65 Q C 1.495 177.487 176.000 -0.014 0.000 0.904 65 Q CA 0.344 56.135 55.803 -0.021 0.000 0.933 65 Q CB 0.982 29.715 28.738 -0.009 0.000 1.077 65 Q HN 0.062 nan 8.270 nan 0.000 0.522 66 S N -0.735 114.958 115.700 -0.011 0.000 2.830 66 S HA 0.256 4.137 4.470 -0.980 0.000 0.249 66 S C 1.799 176.403 174.600 0.006 0.000 1.084 66 S CA -0.231 57.965 58.200 -0.007 0.000 0.852 66 S CB 0.575 63.772 63.200 -0.005 0.000 0.802 66 S HN 0.117 nan 8.310 nan 0.000 0.481 67 I N 1.822 122.410 120.570 0.030 0.000 2.270 67 I HA 0.005 3.587 4.170 -0.980 0.000 0.239 67 I C 1.864 178.084 176.117 0.171 0.000 1.080 67 I CA 0.887 62.242 61.300 0.092 0.000 1.383 67 I CB -0.293 37.763 38.000 0.094 0.000 1.097 67 I HN 0.153 nan 8.210 nan 0.000 0.420 68 L N 0.780 122.080 121.223 0.129 0.000 2.127 68 L HA -0.148 3.603 4.340 -0.980 0.000 0.211 68 L C -0.410 176.546 176.870 0.144 0.000 1.089 68 L CA 1.496 56.439 54.840 0.171 0.000 0.757 68 L CB -1.914 40.184 42.059 0.065 0.000 0.899 68 L HN 0.193 nan 8.230 nan 0.000 0.434 69 P HA -0.155 nan 4.420 nan 0.000 0.222 69 P C 1.787 179.049 177.300 -0.063 0.000 1.147 69 P CA 1.132 64.231 63.100 -0.001 0.000 0.790 69 P CB 0.063 31.752 31.700 -0.020 0.000 0.780 70 L N -2.945 118.206 121.223 -0.120 0.000 2.353 70 L HA -0.085 3.667 4.340 -0.980 0.000 0.220 70 L C 1.132 177.620 176.870 -0.636 0.000 1.133 70 L CA 1.165 55.770 54.840 -0.392 0.000 0.798 70 L CB -0.613 41.121 42.059 -0.542 0.000 0.922 70 L HN -0.023 nan 8.230 nan 0.000 0.445 71 F N -0.222 119.680 119.950 -0.080 0.000 2.668 71 F HA 0.359 4.304 4.527 -0.971 0.000 0.301 71 F C 1.299 177.048 175.800 -0.085 0.000 1.106 71 F CA -0.753 57.187 58.000 -0.100 0.000 1.289 71 F CB -0.202 38.752 39.000 -0.077 0.000 1.006 71 F HN -0.160 nan 8.300 nan 0.000 0.535 72 A N 0.483 123.315 122.820 0.019 0.000 2.566 72 A HA 0.373 4.105 4.320 -0.980 0.000 0.245 72 A C 1.605 179.187 177.584 -0.003 0.000 1.056 72 A CA 0.978 53.022 52.037 0.011 0.000 0.757 72 A CB -0.720 18.269 19.000 -0.018 0.000 0.979 72 A HN 1.060 nan 8.150 nan 0.000 0.508 73 G N 2.356 111.169 108.800 0.021 0.000 2.179 73 G HA2 -0.276 3.096 3.960 -0.980 0.000 0.260 73 G HA3 -0.276 3.096 3.960 -0.980 0.000 0.260 73 G C 0.621 175.547 174.900 0.044 0.000 0.977 73 G CA 0.694 45.808 45.100 0.024 0.000 0.641 73 G HN 0.923 nan 8.290 nan 0.000 0.533 74 R N -0.477 120.049 120.500 0.043 0.000 2.659 74 R HA 0.399 4.151 4.340 -0.980 0.000 0.418 74 R C 0.098 176.491 176.300 0.155 0.000 1.076 74 R CA -0.322 55.816 56.100 0.063 0.000 1.093 74 R CB 0.605 30.729 30.300 -0.294 0.000 1.400 74 R HN 0.387 nan 8.270 nan 0.000 0.583 75 I N 2.560 123.196 120.570 0.111 0.000 2.306 75 I HA 0.218 3.800 4.170 -0.980 0.000 0.288 75 I C -0.084 176.073 176.117 0.067 0.000 1.036 75 I CA -0.573 60.771 61.300 0.074 0.000 1.221 75 I CB 1.091 39.120 38.000 0.049 0.000 1.385 75 I HN -0.041 nan 8.210 nan 0.000 0.472 76 L N 9.085 130.344 121.223 0.059 0.000 2.319 76 L HA 0.381 4.133 4.340 -0.980 0.000 0.280 76 L C -1.965 174.947 176.870 0.070 0.000 1.099 76 L CA -1.667 53.187 54.840 0.023 0.000 0.828 76 L CB 0.284 42.294 42.059 -0.082 0.000 1.150 76 L HN 0.329 nan 8.230 nan 0.000 0.442 77 P HA 0.064 nan 4.420 nan 0.000 0.276 77 P C -1.035 176.330 177.300 0.107 0.000 1.252 77 P CA -0.428 62.724 63.100 0.087 0.000 0.802 77 P CB 0.926 32.662 31.700 0.059 0.000 1.035 78 F N 2.788 122.722 119.950 -0.027 0.000 2.335 78 F HA 0.216 4.377 4.527 -0.609 0.000 0.365 78 F C 0.055 175.819 175.800 -0.059 0.000 1.122 78 F CA -0.220 57.744 58.000 -0.060 0.000 1.151 78 F CB -0.079 38.805 39.000 -0.192 0.000 1.282 78 F HN 0.215 nan 8.300 nan 0.000 0.513 79 D N 2.748 122.964 120.400 -0.307 0.000 2.616 79 D HA 0.137 4.189 4.640 -0.980 0.000 0.260 79 D C 1.022 177.155 176.300 -0.278 0.000 1.158 79 D CA -0.489 53.396 54.000 -0.190 0.000 1.085 79 D CB 0.102 40.846 40.800 -0.094 0.000 1.222 79 D HN 0.334 nan 8.370 nan 0.000 0.626 80 E N -0.234 119.881 120.200 -0.143 0.000 2.070 80 E HA -0.136 3.626 4.350 -0.980 0.000 0.197 80 E C -0.933 175.582 176.600 -0.143 0.000 1.004 80 E CA 1.635 57.966 56.400 -0.115 0.000 0.805 80 E CB -1.462 28.205 29.700 -0.055 0.000 0.744 80 E HN 0.283 nan 8.360 nan 0.000 0.451 81 P HA -0.091 nan 4.420 nan 0.000 0.217 81 P C 1.741 178.931 177.300 -0.183 0.000 1.150 81 P CA 1.026 64.044 63.100 -0.137 0.000 0.832 81 P CB 0.005 31.624 31.700 -0.134 0.000 0.787 82 V N 0.109 119.840 119.914 -0.304 0.000 2.427 82 V HA -0.214 3.317 4.120 -0.980 0.000 0.248 82 V C 2.446 178.297 176.094 -0.405 0.000 1.051 82 V CA 2.008 64.073 62.300 -0.391 0.000 1.048 82 V CB -1.771 29.676 31.823 -0.627 0.000 0.666 82 V HN 0.093 nan 8.190 nan 0.000 0.456 83 A N 0.264 122.785 122.820 -0.499 0.000 1.933 83 A HA -0.130 3.602 4.320 -0.980 0.000 0.218 83 A C 2.442 180.100 177.584 0.124 0.000 1.175 83 A CA 2.092 54.068 52.037 -0.102 0.000 0.628 83 A CB -0.716 18.275 19.000 -0.016 0.000 0.814 83 A HN 0.564 nan 8.150 nan 0.000 0.444 84 A N -0.017 122.819 122.820 0.027 0.000 1.877 84 A HA -0.083 3.649 4.320 -0.980 0.000 0.216 84 A C 2.111 179.741 177.584 0.078 0.000 1.186 84 A CA 1.542 53.612 52.037 0.055 0.000 0.620 84 A CB -0.599 18.405 19.000 0.006 0.000 0.822 84 A HN 0.500 nan 8.150 nan 0.000 0.443 85 I N -1.922 118.681 120.570 0.054 0.000 2.286 85 I HA -0.249 3.333 4.170 -0.980 0.000 0.248 85 I C 2.448 178.647 176.117 0.138 0.000 1.115 85 I CA 1.638 62.975 61.300 0.062 0.000 1.392 85 I CB -0.430 37.588 38.000 0.030 0.000 1.065 85 I HN 0.560 nan 8.210 nan 0.000 0.418 86 Y N 1.961 122.328 120.300 0.111 0.000 2.097 86 Y HA -0.343 3.671 4.550 -0.893 0.000 0.282 86 Y C 2.553 178.536 175.900 0.139 0.000 1.152 86 Y CA 1.723 59.944 58.100 0.201 0.000 1.136 86 Y CB -0.439 38.280 38.460 0.432 0.000 0.975 86 Y HN 0.109 nan 8.280 nan 0.000 0.498 87 A N 0.304 123.234 122.820 0.184 0.000 1.902 87 A HA -0.245 3.487 4.320 -0.980 0.000 0.217 87 A C 2.108 179.681 177.584 -0.019 0.000 1.181 87 A CA 1.928 53.993 52.037 0.046 0.000 0.623 87 A CB -0.784 18.311 19.000 0.158 0.000 0.818 87 A HN 0.717 nan 8.150 nan 0.000 0.443 88 Q N -0.495 119.317 119.800 0.020 0.000 2.020 88 Q HA -0.139 3.613 4.340 -0.980 0.000 0.202 88 Q C 2.125 178.128 176.000 0.005 0.000 0.982 88 Q CA 1.676 57.490 55.803 0.019 0.000 0.838 88 Q CB -0.357 28.386 28.738 0.009 0.000 0.899 88 Q HN 0.728 nan 8.270 nan 0.000 0.423 89 I N 0.417 120.966 120.570 -0.036 0.000 2.179 89 I HA -0.298 3.284 4.170 -0.980 0.000 0.242 89 I C 2.528 178.605 176.117 -0.067 0.000 1.088 89 I CA 1.275 62.548 61.300 -0.045 0.000 1.357 89 I CB -0.272 37.700 38.000 -0.048 0.000 1.051 89 I HN 0.177 nan 8.210 nan 0.000 0.409 90 R N 0.531 120.903 120.500 -0.213 0.000 2.092 90 R HA -0.129 3.623 4.340 -0.980 0.000 0.231 90 R C 2.587 178.824 176.300 -0.105 0.000 1.119 90 R CA 1.797 57.754 56.100 -0.238 0.000 0.970 90 R CB -0.425 29.582 30.300 -0.488 0.000 0.864 90 R HN 0.492 nan 8.270 nan 0.000 0.440 91 S N 0.019 115.684 115.700 -0.059 0.000 2.368 91 S HA -0.200 3.682 4.470 -0.980 0.000 0.224 91 S C 1.986 176.623 174.600 0.061 0.000 1.029 91 S CA 0.800 59.002 58.200 0.003 0.000 0.988 91 S CB -0.689 62.526 63.200 0.025 0.000 0.838 91 S HN 0.398 nan 8.310 nan 0.000 0.462 92 Y N 2.694 122.982 120.300 -0.021 0.000 2.128 92 Y HA -0.045 3.916 4.550 -0.982 0.000 0.284 92 Y C 2.723 178.643 175.900 0.032 0.000 1.154 92 Y CA 1.211 59.310 58.100 -0.002 0.000 1.149 92 Y CB -0.919 37.479 38.460 -0.104 0.000 0.976 92 Y HN 0.364 nan 8.280 nan 0.000 0.505 93 A N -0.085 122.809 122.820 0.124 0.000 1.877 93 A HA -0.224 3.508 4.320 -0.980 0.000 0.216 93 A C 2.137 179.730 177.584 0.014 0.000 1.186 93 A CA 2.049 54.122 52.037 0.060 0.000 0.620 93 A CB -0.643 18.371 19.000 0.023 0.000 0.822 93 A HN 0.390 nan 8.150 nan 0.000 0.443 94 K N -0.156 120.240 120.400 -0.008 0.000 2.057 94 K HA -0.103 3.629 4.320 -0.980 0.000 0.207 94 K C 2.031 178.607 176.600 -0.040 0.000 1.049 94 K CA 1.959 58.230 56.287 -0.027 0.000 0.931 94 K CB -0.658 31.821 32.500 -0.034 0.000 0.714 94 K HN 0.655 nan 8.250 nan 0.000 0.440 95 T N -2.567 111.965 114.554 -0.036 0.000 3.163 95 T HA -0.035 3.727 4.350 -0.980 0.000 0.260 95 T C 0.518 175.038 174.700 -0.302 0.000 1.156 95 T CA 0.798 62.825 62.100 -0.122 0.000 1.072 95 T CB -0.331 68.472 68.868 -0.109 0.000 0.937 95 T HN 0.186 nan 8.240 nan 0.000 0.528 96 H N -0.121 118.807 119.070 -0.236 0.000 2.649 96 H HA 0.502 4.470 4.556 -0.980 0.000 0.258 96 H C 1.541 176.799 175.328 -0.117 0.000 1.165 96 H CA -0.561 55.357 56.048 -0.217 0.000 1.006 96 H CB 0.329 29.891 29.762 -0.334 0.000 1.743 96 H HN 0.381 nan 8.280 nan 0.000 0.609 97 G N 1.214 109.996 108.800 -0.029 0.000 2.203 97 G HA2 -0.342 3.030 3.960 -0.980 0.000 0.263 97 G HA3 -0.342 3.030 3.960 -0.980 0.000 0.263 97 G C 0.063 174.961 174.900 -0.003 0.000 1.012 97 G CA 0.355 45.441 45.100 -0.023 0.000 0.749 97 G HN 0.376 nan 8.290 nan 0.000 0.512 98 K N 0.458 120.865 120.400 0.012 0.000 2.118 98 K HA 0.528 4.260 4.320 -0.980 0.000 0.254 98 K C 0.246 176.839 176.600 -0.010 0.000 0.961 98 K CA -0.578 55.717 56.287 0.014 0.000 0.876 98 K CB 1.231 33.756 32.500 0.042 0.000 1.077 98 K HN 0.536 nan 8.250 nan 0.000 0.440 99 E N 2.839 123.028 120.200 -0.019 0.000 2.145 99 E HA 0.447 4.209 4.350 -0.980 0.000 0.270 99 E C -0.833 175.723 176.600 -0.073 0.000 0.906 99 E CA -0.616 55.758 56.400 -0.043 0.000 0.761 99 E CB 1.037 30.715 29.700 -0.038 0.000 1.116 99 E HN 0.411 nan 8.360 nan 0.000 0.408 100 I N 2.181 122.691 120.570 -0.100 0.000 2.534 100 I HA 0.376 3.957 4.170 -0.980 0.000 0.286 100 I C -0.300 175.725 176.117 -0.154 0.000 1.094 100 I CA -0.921 60.286 61.300 -0.155 0.000 1.055 100 I CB 1.908 39.803 38.000 -0.175 0.000 1.225 100 I HN 0.701 nan 8.210 nan 0.000 0.435 101 A N 3.978 126.702 122.820 -0.160 0.000 2.332 101 A HA 0.693 4.425 4.320 -0.980 0.000 0.258 101 A C 1.345 178.821 177.584 -0.180 0.000 1.087 101 A CA 0.441 52.394 52.037 -0.140 0.000 0.802 101 A CB 0.759 19.689 19.000 -0.117 0.000 1.042 101 A HN 0.940 nan 8.150 nan 0.000 0.489 102 A N 1.192 123.904 122.820 -0.181 0.000 1.873 102 A HA 0.042 3.773 4.320 -0.980 0.000 0.218 102 A C 2.442 179.655 177.584 -0.619 0.000 1.193 102 A CA 2.869 54.708 52.037 -0.330 0.000 0.629 102 A CB -1.343 17.485 19.000 -0.286 0.000 0.826 102 A HN 1.813 nan 8.150 nan 0.000 0.447 103 A N -0.167 122.442 122.820 -0.351 0.000 1.892 103 A HA -0.259 3.473 4.320 -0.980 0.000 0.218 103 A C 1.800 179.330 177.584 -0.090 0.000 1.188 103 A CA 2.159 54.095 52.037 -0.169 0.000 0.631 103 A CB -0.742 18.237 19.000 -0.035 0.000 0.822 103 A HN 0.501 nan 8.150 nan 0.000 0.447 104 D N -0.666 119.653 120.400 -0.136 0.000 2.144 104 D HA -0.039 4.013 4.640 -0.980 0.000 0.200 104 D C 2.084 178.284 176.300 -0.167 0.000 0.978 104 D CA 1.293 55.179 54.000 -0.189 0.000 0.833 104 D CB -0.721 39.817 40.800 -0.437 0.000 0.961 104 D HN 0.448 nan 8.370 nan 0.000 0.470 105 G N -0.195 108.514 108.800 -0.152 0.000 2.418 105 G HA2 -0.269 3.103 3.960 -0.980 0.000 0.217 105 G HA3 -0.269 3.103 3.960 -0.980 0.000 0.217 105 G C 1.505 176.607 174.900 0.337 0.000 1.158 105 G CA 0.473 45.580 45.100 0.012 0.000 0.771 105 G HN 0.347 nan 8.290 nan 0.000 0.545 106 Y N 0.387 120.868 120.300 0.303 0.000 2.181 106 Y HA -0.072 4.218 4.550 -0.434 0.000 0.288 106 Y C 2.810 178.913 175.900 0.339 0.000 1.146 106 Y CA 0.477 58.738 58.100 0.268 0.000 1.164 106 Y CB -0.136 38.272 38.460 -0.088 0.000 0.982 106 Y HN 0.125 nan 8.280 nan 0.000 0.515 107 I N -0.235 120.596 120.570 0.434 0.000 2.202 107 I HA -0.294 3.287 4.170 -0.980 0.000 0.242 107 I C 2.672 179.044 176.117 0.425 0.000 1.091 107 I CA 1.013 62.555 61.300 0.402 0.000 1.368 107 I CB -0.599 37.656 38.000 0.424 0.000 1.058 107 I HN 0.177 nan 8.210 nan 0.000 0.410 108 A N 0.880 123.980 122.820 0.468 0.000 1.902 108 A HA -0.166 3.566 4.320 -0.980 0.000 0.217 108 A C 2.537 180.288 177.584 0.279 0.000 1.181 108 A CA 1.912 54.195 52.037 0.409 0.000 0.623 108 A CB -0.799 18.352 19.000 0.253 0.000 0.818 108 A HN 0.438 nan 8.150 nan 0.000 0.443 109 A N -1.139 121.865 122.820 0.308 0.000 1.930 109 A HA -0.051 3.681 4.320 -0.980 0.000 0.217 109 A C 2.282 179.981 177.584 0.193 0.000 1.175 109 A CA 2.192 54.383 52.037 0.257 0.000 0.627 109 A CB -1.153 18.084 19.000 0.394 0.000 0.815 109 A HN 0.429 nan 8.150 nan 0.000 0.443 110 T N 0.289 114.998 114.554 0.258 0.000 2.708 110 T HA -0.014 3.748 4.350 -0.980 0.000 0.266 110 T C 2.246 177.080 174.700 0.224 0.000 1.037 110 T CA 1.563 63.805 62.100 0.236 0.000 1.146 110 T CB -0.426 68.603 68.868 0.269 0.000 0.865 110 T HN 0.586 nan 8.240 nan 0.000 0.435 111 A N 1.607 124.540 122.820 0.188 0.000 1.877 111 A HA -0.110 3.621 4.320 -0.980 0.000 0.216 111 A C 2.218 179.859 177.584 0.094 0.000 1.186 111 A CA 2.012 54.128 52.037 0.133 0.000 0.620 111 A CB -0.547 18.523 19.000 0.116 0.000 0.822 111 A HN 0.497 nan 8.150 nan 0.000 0.443 112 K N -0.939 119.513 120.400 0.087 0.000 2.057 112 K HA -0.198 3.533 4.320 -0.980 0.000 0.207 112 K C 2.298 178.888 176.600 -0.018 0.000 1.049 112 K CA 1.486 57.796 56.287 0.038 0.000 0.931 112 K CB -0.169 32.355 32.500 0.040 0.000 0.714 112 K HN 0.437 nan 8.250 nan 0.000 0.440 113 Q N 0.085 119.853 119.800 -0.055 0.000 2.170 113 Q HA -0.178 3.573 4.340 -0.980 0.000 0.203 113 Q C 0.966 176.764 176.000 -0.338 0.000 0.976 113 Q CA 1.508 57.186 55.803 -0.208 0.000 0.858 113 Q CB 0.065 28.632 28.738 -0.285 0.000 0.907 113 Q HN 0.567 nan 8.270 nan 0.000 0.433 114 H N -0.993 118.038 119.070 -0.065 0.000 2.549 114 H HA 0.200 4.161 4.556 -0.991 0.000 0.279 114 H C 0.118 175.382 175.328 -0.107 0.000 1.018 114 H CA 0.350 56.329 56.048 -0.114 0.000 1.175 114 H CB 0.642 30.285 29.762 -0.198 0.000 1.485 114 H HN 0.052 nan 8.280 nan 0.000 0.543 115 S N 0.805 116.513 115.700 0.013 0.000 3.682 115 S HA -0.153 3.729 4.470 -0.980 0.000 0.354 115 S C 0.259 174.869 174.600 0.016 0.000 1.034 115 S CA 0.178 58.384 58.200 0.009 0.000 1.084 115 S CB -1.855 61.344 63.200 -0.001 0.000 0.903 115 S HN 0.318 nan 8.310 nan 0.000 0.470 116 L N 0.332 121.571 121.223 0.027 0.000 2.334 116 L HA 0.590 4.342 4.340 -0.980 0.000 0.270 116 L C 0.698 177.598 176.870 0.050 0.000 1.018 116 L CA -0.784 54.075 54.840 0.032 0.000 0.811 116 L CB 1.402 43.470 42.059 0.016 0.000 1.271 116 L HN 0.048 nan 8.230 nan 0.000 0.443 117 T N 1.176 115.770 114.554 0.067 0.000 2.799 117 T HA 0.349 4.111 4.350 -0.980 0.000 0.286 117 T C -0.081 174.648 174.700 0.047 0.000 0.973 117 T CA -0.397 61.741 62.100 0.062 0.000 1.035 117 T CB 1.517 70.444 68.868 0.097 0.000 0.932 117 T HN 0.187 nan 8.240 nan 0.000 0.469 118 V N 3.160 123.040 119.914 -0.056 0.000 2.488 118 V HA 0.523 4.055 4.120 -0.980 0.000 0.277 118 V C 0.537 176.535 176.094 -0.160 0.000 1.046 118 V CA -0.772 61.416 62.300 -0.186 0.000 0.986 118 V CB 0.847 32.327 31.823 -0.572 0.000 0.989 118 V HN 1.048 nan 8.190 nan 0.000 0.475 119 A N 4.179 126.970 122.820 -0.047 0.000 2.260 119 A HA 0.758 4.490 4.320 -0.980 0.000 0.308 119 A C 0.040 177.559 177.584 -0.109 0.000 1.254 119 A CA -0.243 51.787 52.037 -0.012 0.000 0.874 119 A CB 1.059 20.206 19.000 0.244 0.000 1.153 119 A HN 0.851 nan 8.150 nan 0.000 0.527 120 T N 0.681 115.128 114.554 -0.177 0.000 2.886 120 T HA 0.343 4.105 4.350 -0.980 0.000 0.330 120 T C 0.740 175.376 174.700 -0.108 0.000 1.488 120 T CA -0.482 61.542 62.100 -0.126 0.000 1.054 120 T CB 1.344 70.061 68.868 -0.251 0.000 1.348 120 T HN 0.692 nan 8.240 nan 0.000 0.489 121 R N 0.680 121.104 120.500 -0.128 0.000 2.119 121 R HA 0.099 3.851 4.340 -0.980 0.000 0.222 121 R C -0.488 175.664 176.300 -0.247 0.000 1.088 121 R CA 0.881 56.757 56.100 -0.373 0.000 0.984 121 R CB 0.160 29.945 30.300 -0.858 0.000 0.884 121 R HN 0.510 nan 8.270 nan 0.000 0.447 122 D N 0.456 120.789 120.400 -0.113 0.000 2.499 122 D HA 0.030 4.082 4.640 -0.980 0.000 0.225 122 D C 0.555 176.920 176.300 0.109 0.000 1.124 122 D CA 0.079 54.071 54.000 -0.013 0.000 0.938 122 D CB 1.731 42.540 40.800 0.015 0.000 1.014 122 D HN 0.232 nan 8.370 nan 0.000 0.517 123 T N -1.911 112.675 114.554 0.054 0.000 3.085 123 T HA 0.005 3.767 4.350 -0.980 0.000 0.263 123 T C 2.005 176.773 174.700 0.114 0.000 1.127 123 T CA 0.472 62.574 62.100 0.003 0.000 1.103 123 T CB 0.086 68.843 68.868 -0.186 0.000 0.921 123 T HN 0.261 nan 8.240 nan 0.000 0.510 124 G N 2.209 111.119 108.800 0.183 0.000 2.672 124 G HA2 -0.292 3.080 3.960 -0.980 0.000 0.218 124 G HA3 -0.292 3.080 3.960 -0.980 0.000 0.218 124 G C 1.840 176.804 174.900 0.107 0.000 1.238 124 G CA 1.318 46.531 45.100 0.189 0.000 0.791 124 G HN 0.574 nan 8.290 nan 0.000 0.606 125 S N 0.851 116.511 115.700 -0.065 0.000 2.383 125 S HA -0.068 3.814 4.470 -0.980 0.000 0.229 125 S C 2.008 176.432 174.600 -0.294 0.000 1.030 125 S CA 1.395 59.447 58.200 -0.246 0.000 1.002 125 S CB -0.396 62.521 63.200 -0.472 0.000 0.829 125 S HN 0.376 nan 8.310 nan 0.000 0.467 126 F N 0.255 120.176 119.950 -0.048 0.000 2.325 126 F HA 0.100 4.033 4.527 -0.991 0.000 0.299 126 F C 1.821 177.591 175.800 -0.049 0.000 1.090 126 F CA 0.404 58.353 58.000 -0.085 0.000 1.392 126 F CB -0.552 38.344 39.000 -0.173 0.000 1.053 126 F HN 0.109 nan 8.300 nan 0.000 0.521 127 F N 0.467 120.511 119.950 0.158 0.000 2.146 127 F HA -0.108 3.833 4.527 -0.977 0.000 0.298 127 F C 2.486 178.318 175.800 0.053 0.000 1.096 127 F CA 0.868 58.925 58.000 0.095 0.000 1.275 127 F CB -1.231 37.810 39.000 0.069 0.000 1.008 127 F HN -0.072 nan 8.300 nan 0.000 0.480 128 A N -0.469 122.482 122.820 0.219 0.000 2.067 128 A HA 0.096 3.828 4.320 -0.980 0.000 0.219 128 A C 2.225 179.860 177.584 0.084 0.000 1.158 128 A CA 1.310 53.421 52.037 0.122 0.000 0.661 128 A CB -1.055 17.983 19.000 0.065 0.000 0.801 128 A HN 0.245 nan 8.150 nan 0.000 0.452 129 A N -1.251 121.603 122.820 0.057 0.000 2.238 129 A HA 0.207 3.939 4.320 -0.980 0.000 0.208 129 A C 0.517 178.123 177.584 0.037 0.000 1.177 129 A CA 0.713 52.766 52.037 0.028 0.000 0.804 129 A CB -0.228 18.782 19.000 0.016 0.000 0.823 129 A HN 0.430 nan 8.150 nan 0.000 0.482 130 D N -0.754 119.692 120.400 0.075 0.000 2.723 130 D HA -0.122 3.930 4.640 -0.980 0.000 0.236 130 D C -0.556 175.783 176.300 0.066 0.000 1.138 130 D CA 1.020 55.055 54.000 0.058 0.000 0.676 130 D CB -1.425 39.349 40.800 -0.044 0.000 1.069 130 D HN 0.224 nan 8.370 nan 0.000 0.430 131 V N 0.106 120.083 119.914 0.106 0.000 2.628 131 V HA 0.674 4.205 4.120 -0.980 0.000 0.306 131 V C 0.719 176.861 176.094 0.079 0.000 1.045 131 V CA -0.643 61.716 62.300 0.097 0.000 0.905 131 V CB 2.026 33.935 31.823 0.144 0.000 0.997 131 V HN 0.318 nan 8.190 nan 0.000 0.436 132 A N 3.719 126.576 122.820 0.061 0.000 2.498 132 A HA 0.591 4.323 4.320 -0.980 0.000 0.239 132 A C -0.116 177.461 177.584 -0.013 0.000 1.068 132 A CA 0.190 52.257 52.037 0.050 0.000 0.766 132 A CB 0.200 19.236 19.000 0.060 0.000 1.003 132 A HN 1.633 nan 8.150 nan 0.000 0.497 133 V N -0.627 119.259 119.914 -0.048 0.000 3.114 133 V HA 0.887 4.419 4.120 -0.980 0.000 0.308 133 V C -0.996 175.102 176.094 0.007 0.000 1.168 133 V CA -0.905 61.310 62.300 -0.141 0.000 1.015 133 V CB 1.729 33.309 31.823 -0.405 0.000 1.050 133 V HN 1.146 nan 8.190 nan 0.000 0.433 134 F N 2.762 122.599 119.950 -0.188 0.000 2.574 134 F HA 0.667 4.604 4.527 -0.982 0.000 0.313 134 F C -0.828 174.834 175.800 -0.230 0.000 1.130 134 F CA -0.723 57.174 58.000 -0.172 0.000 0.936 134 F CB 2.072 40.971 39.000 -0.169 0.000 1.219 134 F HN 0.769 nan 8.300 nan 0.000 0.445 135 N N 7.842 125.943 118.700 -0.999 0.000 2.527 135 N HA 0.353 4.504 4.740 -0.980 0.000 0.236 135 N C -2.095 172.752 175.510 -1.106 0.000 0.999 135 N CA -2.542 50.097 53.050 -0.685 0.000 0.935 135 N CB 1.707 40.066 38.487 -0.214 0.000 1.132 135 N HN 0.355 nan 8.380 nan 0.000 0.511 136 P HA -0.070 nan 4.420 nan 0.000 0.231 136 P C 0.982 178.039 177.300 -0.406 0.000 1.158 136 P CA 0.688 63.302 63.100 -0.811 0.000 0.763 136 P CB 0.060 31.356 31.700 -0.673 0.000 0.805 137 W N -0.533 120.508 121.300 -0.431 0.000 2.800 137 W HA 0.002 4.072 4.660 -0.983 0.000 0.249 137 W C 1.006 177.293 176.519 -0.386 0.000 1.294 137 W CA 0.451 57.590 57.345 -0.344 0.000 1.402 137 W CB -0.157 29.080 29.460 -0.372 0.000 1.126 137 W HN 0.129 nan 8.180 nan 0.000 0.652 138 H N -0.389 118.633 119.070 -0.079 0.000 2.615 138 H HA 0.358 4.325 4.556 -0.981 0.000 0.346 138 H C 0.417 175.738 175.328 -0.012 0.000 1.200 138 H CA -0.338 55.676 56.048 -0.056 0.000 1.264 138 H CB 1.270 30.976 29.762 -0.093 0.000 1.699 138 H HN -0.306 nan 8.280 nan 0.000 0.567 139 L N 0.000 121.363 121.223 0.233 0.000 2.949 139 L HA 0.000 3.752 4.340 -0.980 0.000 0.249 139 L CA 0.000 54.978 54.840 0.229 0.000 0.813 139 L CB 0.000 42.155 42.059 0.160 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502