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 1s7n_1_A DATA FIRST_RESID 2 DATA SEQUENCE VEIIPVSTTL ELRAADESHV PALHQLVLKN KAWLQQSLDW PQYVTSQEET DATA SEQUENCE RKHVQGNILL HQRGYAKMYL IFCQNEMAGV LSFNAIEPIN KAAYIGYWLD DATA SEQUENCE ESFQGQGIMS QSLQALMTHY ARRGDIRRFV IKCRVDNQAS NAVARRNHFT DATA SEQUENCE LEGCMKQAEY LNGDYHDVNM YARIIDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.110 176.094 0.027 0.000 1.182 2 V CA 0.000 62.300 62.300 0.000 0.000 1.235 2 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 3 E N 5.015 125.243 120.200 0.046 0.000 2.199 3 E HA 0.740 5.005 4.350 -0.141 0.000 0.265 3 E C -1.674 174.990 176.600 0.107 0.000 0.882 3 E CA -0.606 55.851 56.400 0.095 0.000 0.759 3 E CB 1.736 31.535 29.700 0.165 0.000 1.148 3 E HN 0.672 nan 8.360 nan 0.000 0.412 4 I N 5.690 126.297 120.570 0.061 0.000 2.498 4 I HA 0.386 4.471 4.170 -0.141 0.000 0.290 4 I C -0.472 175.615 176.117 -0.049 0.000 1.032 4 I CA -0.941 60.373 61.300 0.024 0.000 1.073 4 I CB 1.925 39.920 38.000 -0.007 0.000 1.251 4 I HN 0.525 nan 8.210 nan 0.000 0.426 5 I N 7.557 128.059 120.570 -0.112 0.000 2.362 5 I HA 0.342 4.427 4.170 -0.141 0.000 0.289 5 I C -2.360 173.669 176.117 -0.146 0.000 0.994 5 I CA -1.969 59.184 61.300 -0.245 0.000 1.158 5 I CB 1.937 39.659 38.000 -0.464 0.000 1.315 5 I HN 0.198 nan 8.210 nan 0.000 0.451 6 P HA 0.178 nan 4.420 nan 0.000 0.275 6 P C 0.138 177.397 177.300 -0.069 0.000 1.228 6 P CA -0.158 62.903 63.100 -0.065 0.000 0.786 6 P CB 1.654 33.329 31.700 -0.042 0.000 0.927 7 V N 0.122 120.005 119.914 -0.052 0.000 3.161 7 V HA 0.176 4.211 4.120 -0.141 0.000 0.221 7 V C 0.781 176.856 176.094 -0.032 0.000 1.296 7 V CA 1.244 63.514 62.300 -0.050 0.000 1.306 7 V CB 0.283 32.071 31.823 -0.058 0.000 1.171 7 V HN 0.779 nan 8.190 nan 0.000 0.513 8 S N -0.991 114.696 115.700 -0.023 0.000 2.672 8 S HA 0.219 4.605 4.470 -0.141 0.000 0.271 8 S C 0.854 175.450 174.600 -0.007 0.000 1.171 8 S CA 0.465 58.657 58.200 -0.013 0.000 0.817 8 S CB 1.115 64.309 63.200 -0.010 0.000 1.150 8 S HN 0.470 nan 8.310 nan 0.000 0.478 9 T N -1.296 113.257 114.554 -0.002 0.000 2.881 9 T HA -0.054 4.212 4.350 -0.141 0.000 0.270 9 T C 1.542 176.247 174.700 0.009 0.000 1.068 9 T CA 2.062 64.163 62.100 0.002 0.000 1.131 9 T CB -1.310 67.559 68.868 0.003 0.000 0.871 9 T HN 1.092 nan 8.240 nan 0.000 0.479 10 T N -1.107 113.454 114.554 0.013 0.000 3.023 10 T HA 0.500 4.766 4.350 -0.141 0.000 0.253 10 T C 0.323 175.039 174.700 0.026 0.000 1.038 10 T CA -0.525 61.591 62.100 0.026 0.000 0.962 10 T CB -0.126 68.764 68.868 0.036 0.000 1.018 10 T HN 0.365 nan 8.240 nan 0.000 0.521 11 L N 2.063 123.292 121.223 0.010 0.000 2.386 11 L HA 0.700 4.956 4.340 -0.141 0.000 0.271 11 L C -0.691 176.176 176.870 -0.005 0.000 0.993 11 L CA -0.921 53.919 54.840 0.000 0.000 0.819 11 L CB 2.192 44.237 42.059 -0.023 0.000 1.294 11 L HN 0.353 nan 8.230 nan 0.000 0.414 12 E N 3.257 123.465 120.200 0.013 0.000 2.413 12 E HA 0.654 4.920 4.350 -0.141 0.000 0.277 12 E C -1.727 174.887 176.600 0.024 0.000 0.958 12 E CA -0.999 55.400 56.400 -0.000 0.000 0.779 12 E CB 2.390 32.087 29.700 -0.004 0.000 1.278 12 E HN 0.380 nan 8.360 nan 0.000 0.456 13 L N 1.560 122.775 121.223 -0.014 0.000 2.309 13 L HA 0.576 4.832 4.340 -0.141 0.000 0.282 13 L C 0.018 176.960 176.870 0.121 0.000 1.036 13 L CA -0.712 54.144 54.840 0.026 0.000 0.806 13 L CB 1.302 43.284 42.059 -0.129 0.000 1.220 13 L HN 0.432 nan 8.230 nan 0.000 0.429 14 R N 2.334 122.964 120.500 0.216 0.000 2.534 14 R HA 0.651 4.906 4.340 -0.141 0.000 0.301 14 R C -0.591 175.835 176.300 0.210 0.000 0.961 14 R CA -0.857 55.358 56.100 0.191 0.000 0.871 14 R CB 2.002 32.363 30.300 0.101 0.000 1.170 14 R HN 0.700 nan 8.270 nan 0.000 0.446 15 A N 2.179 125.081 122.820 0.136 0.000 2.477 15 A HA 0.432 4.668 4.320 -0.141 0.000 0.246 15 A C 0.412 177.936 177.584 -0.101 0.000 1.078 15 A CA -0.188 51.717 52.037 -0.221 0.000 0.770 15 A CB 0.272 19.019 19.000 -0.423 0.000 1.011 15 A HN 0.836 nan 8.150 nan 0.000 0.494 16 A N 2.747 125.467 122.820 -0.166 0.000 2.498 16 A HA 0.493 4.728 4.320 -0.141 0.000 0.239 16 A C 0.131 177.751 177.584 0.060 0.000 1.068 16 A CA 0.472 52.544 52.037 0.058 0.000 0.766 16 A CB -0.173 18.821 19.000 -0.010 0.000 1.003 16 A HN 1.087 nan 8.150 nan 0.000 0.497 17 D N 0.096 120.631 120.400 0.225 0.000 2.579 17 D HA 0.410 4.965 4.640 -0.141 0.000 0.257 17 D C 0.114 176.395 176.300 -0.031 0.000 1.176 17 D CA -0.638 53.356 54.000 -0.010 0.000 0.914 17 D CB 0.242 40.975 40.800 -0.111 0.000 1.431 17 D HN 0.278 nan 8.370 nan 0.000 0.454 18 E N -0.416 119.752 120.200 -0.053 0.000 2.219 18 E HA -0.178 4.088 4.350 -0.141 0.000 0.198 18 E C 1.658 178.225 176.600 -0.055 0.000 0.998 18 E CA 1.775 58.155 56.400 -0.033 0.000 0.818 18 E CB -0.237 29.443 29.700 -0.034 0.000 0.741 18 E HN 0.487 nan 8.360 nan 0.000 0.477 19 S N -0.692 114.913 115.700 -0.159 0.000 2.489 19 S HA -0.118 4.267 4.470 -0.141 0.000 0.228 19 S C 1.420 175.947 174.600 -0.122 0.000 0.995 19 S CA 0.614 58.711 58.200 -0.172 0.000 0.934 19 S CB -0.284 62.762 63.200 -0.257 0.000 0.771 19 S HN 0.439 nan 8.310 nan 0.000 0.522 20 H N 0.009 119.118 119.070 0.065 0.000 2.535 20 H HA 0.231 4.701 4.556 -0.144 0.000 0.273 20 H C 1.971 177.359 175.328 0.099 0.000 0.983 20 H CA 0.643 56.755 56.048 0.106 0.000 1.238 20 H CB 0.106 29.940 29.762 0.120 0.000 1.412 20 H HN 0.236 nan 8.280 nan 0.000 0.562 21 V N 1.586 121.605 119.914 0.175 0.000 2.278 21 V HA -0.244 3.792 4.120 -0.141 0.000 0.251 21 V C -0.529 175.663 176.094 0.164 0.000 1.062 21 V CA 2.091 64.481 62.300 0.150 0.000 1.038 21 V CB -1.135 30.742 31.823 0.090 0.000 0.646 21 V HN 0.392 nan 8.190 nan 0.000 0.447 22 P HA -0.147 nan 4.420 nan 0.000 0.214 22 P C 1.725 179.134 177.300 0.181 0.000 1.163 22 P CA 2.131 65.316 63.100 0.142 0.000 0.883 22 P CB -0.189 31.572 31.700 0.102 0.000 0.788 23 A N -0.867 122.055 122.820 0.171 0.000 1.930 23 A HA -0.143 4.093 4.320 -0.141 0.000 0.217 23 A C 2.108 179.783 177.584 0.151 0.000 1.175 23 A CA 1.289 53.419 52.037 0.155 0.000 0.627 23 A CB -1.619 17.478 19.000 0.162 0.000 0.815 23 A HN 0.159 nan 8.150 nan 0.000 0.443 24 L N -0.801 120.525 121.223 0.172 0.000 2.093 24 L HA -0.127 4.128 4.340 -0.141 0.000 0.208 24 L C 2.244 179.248 176.870 0.223 0.000 1.085 24 L CA 2.795 57.738 54.840 0.171 0.000 0.755 24 L CB -0.921 41.237 42.059 0.165 0.000 0.904 24 L HN 0.597 nan 8.230 nan 0.000 0.435 25 H N -1.242 117.913 119.070 0.142 0.000 2.387 25 H HA -0.127 4.344 4.556 -0.142 0.000 0.299 25 H C 2.119 177.524 175.328 0.130 0.000 1.090 25 H CA 1.810 57.940 56.048 0.136 0.000 1.332 25 H CB 0.176 30.004 29.762 0.111 0.000 1.386 25 H HN 0.364 nan 8.280 nan 0.000 0.516 26 Q N -0.081 119.787 119.800 0.114 0.000 2.079 26 Q HA -0.093 4.163 4.340 -0.141 0.000 0.200 26 Q C 2.462 178.491 176.000 0.048 0.000 0.974 26 Q CA 0.971 56.807 55.803 0.055 0.000 0.840 26 Q CB -0.620 28.180 28.738 0.103 0.000 0.898 26 Q HN 0.434 nan 8.270 nan 0.000 0.430 27 L N 0.070 121.362 121.223 0.115 0.000 2.083 27 L HA -0.131 4.125 4.340 -0.141 0.000 0.209 27 L C 2.195 179.183 176.870 0.197 0.000 1.083 27 L CA 1.249 56.201 54.840 0.186 0.000 0.752 27 L CB -0.534 41.668 42.059 0.239 0.000 0.899 27 L HN -0.033 nan 8.230 nan 0.000 0.433 28 V N -0.741 119.264 119.914 0.152 0.000 2.427 28 V HA -0.273 3.762 4.120 -0.141 0.000 0.248 28 V C 2.444 178.480 176.094 -0.098 0.000 1.051 28 V CA 1.693 64.006 62.300 0.022 0.000 1.048 28 V CB -0.403 31.471 31.823 0.084 0.000 0.666 28 V HN 0.393 nan 8.190 nan 0.000 0.456 29 L N -0.178 120.962 121.223 -0.138 0.000 2.056 29 L HA -0.174 4.082 4.340 -0.141 0.000 0.207 29 L C 2.552 179.385 176.870 -0.061 0.000 1.078 29 L CA 1.836 56.597 54.840 -0.133 0.000 0.749 29 L CB -0.585 41.383 42.059 -0.151 0.000 0.901 29 L HN 0.302 nan 8.230 nan 0.000 0.433 30 K N 0.192 120.581 120.400 -0.018 0.000 2.147 30 K HA -0.137 4.098 4.320 -0.141 0.000 0.205 30 K C 1.275 177.888 176.600 0.023 0.000 1.049 30 K CA 1.277 57.573 56.287 0.015 0.000 0.936 30 K CB 0.121 32.651 32.500 0.051 0.000 0.722 30 K HN 0.322 nan 8.250 nan 0.000 0.446 31 N N 0.496 119.209 118.700 0.021 0.000 2.238 31 N HA -0.024 4.631 4.740 -0.141 0.000 0.222 31 N C 0.675 176.150 175.510 -0.059 0.000 1.133 31 N CA 0.015 53.102 53.050 0.062 0.000 0.854 31 N CB 0.686 39.265 38.487 0.153 0.000 1.041 31 N HN 0.242 nan 8.380 nan 0.000 0.510 32 K N 1.737 122.063 120.400 -0.124 0.000 2.009 32 K HA -0.103 4.132 4.320 -0.141 0.000 0.210 32 K C 1.960 178.438 176.600 -0.204 0.000 1.049 32 K CA 1.472 57.627 56.287 -0.220 0.000 0.929 32 K CB 0.048 32.447 32.500 -0.169 0.000 0.714 32 K HN 0.044 nan 8.250 nan 0.000 0.440 33 A N 2.033 124.795 122.820 -0.096 0.000 1.865 33 A HA -0.230 4.006 4.320 -0.141 0.000 0.217 33 A C 2.099 179.665 177.584 -0.030 0.000 1.191 33 A CA 1.624 53.620 52.037 -0.068 0.000 0.623 33 A CB -1.476 17.513 19.000 -0.018 0.000 0.826 33 A HN 0.821 nan 8.150 nan 0.000 0.444 34 W N 0.798 121.993 121.300 -0.176 0.000 2.317 34 W HA -0.238 4.338 4.660 -0.141 0.000 0.318 34 W C 1.600 177.978 176.519 -0.234 0.000 1.227 34 W CA 1.868 59.114 57.345 -0.164 0.000 1.269 34 W CB -0.509 28.880 29.460 -0.118 0.000 1.155 34 W HN 0.292 nan 8.180 nan 0.000 0.484 35 L N 0.991 121.897 121.223 -0.528 0.000 2.127 35 L HA -0.262 3.994 4.340 -0.141 0.000 0.211 35 L C 2.753 179.167 176.870 -0.761 0.000 1.089 35 L CA 1.485 55.785 54.840 -0.900 0.000 0.757 35 L CB -0.967 40.500 42.059 -0.987 0.000 0.899 35 L HN 0.143 nan 8.230 nan 0.000 0.434 36 Q N -0.360 119.104 119.800 -0.559 0.000 2.364 36 Q HA -0.222 4.034 4.340 -0.141 0.000 0.209 36 Q C 2.068 177.830 176.000 -0.396 0.000 0.977 36 Q CA 0.927 56.448 55.803 -0.470 0.000 0.885 36 Q CB -0.051 28.482 28.738 -0.342 0.000 0.941 36 Q HN 0.608 nan 8.270 nan 0.000 0.464 37 Q N -0.836 118.730 119.800 -0.391 0.000 2.291 37 Q HA -0.046 4.210 4.340 -0.141 0.000 0.205 37 Q C 1.234 177.006 176.000 -0.381 0.000 0.970 37 Q CA 1.140 56.752 55.803 -0.318 0.000 0.876 37 Q CB 0.422 29.008 28.738 -0.253 0.000 0.935 37 Q HN 0.153 nan 8.270 nan 0.000 0.455 38 S N -0.960 114.444 115.700 -0.493 0.000 2.649 38 S HA 0.271 4.656 4.470 -0.141 0.000 0.246 38 S C -0.007 174.342 174.600 -0.419 0.000 1.057 38 S CA -0.211 57.725 58.200 -0.440 0.000 1.051 38 S CB 0.963 63.884 63.200 -0.466 0.000 1.018 38 S HN 0.059 nan 8.310 nan 0.000 0.569 39 L N 0.935 121.848 121.223 -0.517 0.000 2.388 39 L HA 0.518 4.773 4.340 -0.141 0.000 0.264 39 L C 0.482 177.018 176.870 -0.556 0.000 0.998 39 L CA -0.483 54.030 54.840 -0.545 0.000 0.817 39 L CB 2.041 43.583 42.059 -0.862 0.000 1.338 39 L HN -0.071 nan 8.230 nan 0.000 0.414 40 D N 0.844 121.005 120.400 -0.398 0.000 2.240 40 D HA -0.098 4.458 4.640 -0.141 0.000 0.206 40 D C 1.754 177.752 176.300 -0.505 0.000 0.963 40 D CA 0.840 54.627 54.000 -0.356 0.000 0.863 40 D CB 0.202 40.922 40.800 -0.133 0.000 0.973 40 D HN 0.601 nan 8.370 nan 0.000 0.501 41 W N 0.507 121.587 121.300 -0.367 0.000 2.363 41 W HA 0.009 4.590 4.660 -0.132 0.000 0.296 41 W C -1.243 175.004 176.519 -0.453 0.000 1.212 41 W CA 0.557 57.661 57.345 -0.402 0.000 1.260 41 W CB -2.249 27.095 29.460 -0.193 0.000 1.131 41 W HN 0.049 nan 8.180 nan 0.000 0.530 42 P HA -0.257 nan 4.420 nan 0.000 0.217 42 P C 1.662 178.740 177.300 -0.371 0.000 1.148 42 P CA 3.018 65.697 63.100 -0.701 0.000 0.828 42 P CB -0.487 30.586 31.700 -1.045 0.000 0.783 43 Q N -2.378 117.139 119.800 -0.471 0.000 2.482 43 Q HA -0.077 4.178 4.340 -0.141 0.000 0.209 43 Q C 0.416 176.372 176.000 -0.074 0.000 0.961 43 Q CA 0.719 56.353 55.803 -0.282 0.000 0.945 43 Q CB -0.456 28.132 28.738 -0.250 0.000 1.012 43 Q HN 0.302 nan 8.270 nan 0.000 0.515 44 Y N 0.130 120.451 120.300 0.034 0.000 2.457 44 Y HA 0.268 4.733 4.550 -0.143 0.000 0.263 44 Y C 0.657 176.607 175.900 0.082 0.000 1.164 44 Y CA -1.460 56.677 58.100 0.061 0.000 1.274 44 Y CB 0.220 38.727 38.460 0.077 0.000 1.097 44 Y HN -0.113 nan 8.280 nan 0.000 0.523 45 V N 1.854 121.873 119.914 0.174 0.000 2.655 45 V HA 0.149 4.185 4.120 -0.141 0.000 0.300 45 V C 0.934 177.128 176.094 0.168 0.000 1.044 45 V CA 1.255 63.657 62.300 0.170 0.000 1.095 45 V CB 0.871 32.761 31.823 0.112 0.000 0.952 45 V HN 0.572 nan 8.190 nan 0.000 0.485 46 T N 0.632 115.313 114.554 0.212 0.000 3.025 46 T HA 0.241 4.507 4.350 -0.141 0.000 0.142 46 T C 0.573 175.414 174.700 0.235 0.000 0.865 46 T CA 0.370 62.582 62.100 0.186 0.000 0.837 46 T CB 0.301 69.254 68.868 0.142 0.000 1.934 46 T HN 0.702 nan 8.240 nan 0.000 0.331 47 S N 0.735 116.524 115.700 0.149 0.000 2.672 47 S HA 0.382 4.768 4.470 -0.141 0.000 0.276 47 S C 1.147 175.619 174.600 -0.212 0.000 1.207 47 S CA -0.505 57.712 58.200 0.028 0.000 1.002 47 S CB 1.591 64.793 63.200 0.003 0.000 0.998 47 S HN 0.675 nan 8.310 nan 0.000 0.542 48 Q N 0.393 119.872 119.800 -0.534 0.000 2.124 48 Q HA -0.192 4.063 4.340 -0.141 0.000 0.202 48 Q C 1.542 177.401 176.000 -0.235 0.000 0.977 48 Q CA 1.924 57.291 55.803 -0.726 0.000 0.850 48 Q CB -0.264 28.197 28.738 -0.461 0.000 0.901 48 Q HN 0.885 nan 8.270 nan 0.000 0.429 49 E N 0.396 120.522 120.200 -0.122 0.000 2.085 49 E HA -0.207 4.059 4.350 -0.141 0.000 0.194 49 E C 1.949 178.547 176.600 -0.004 0.000 0.994 49 E CA 1.344 57.717 56.400 -0.046 0.000 0.801 49 E CB -0.050 29.634 29.700 -0.028 0.000 0.743 49 E HN 0.302 nan 8.360 nan 0.000 0.453 50 E N 0.201 120.421 120.200 0.034 0.000 2.110 50 E HA -0.124 4.141 4.350 -0.141 0.000 0.193 50 E C 2.172 178.921 176.600 0.248 0.000 0.988 50 E CA 1.261 57.734 56.400 0.122 0.000 0.804 50 E CB -0.423 29.389 29.700 0.187 0.000 0.745 50 E HN 0.271 nan 8.360 nan 0.000 0.458 51 T N 0.856 115.533 114.554 0.205 0.000 2.777 51 T HA -0.122 4.143 4.350 -0.141 0.000 0.266 51 T C 1.916 176.719 174.700 0.172 0.000 1.040 51 T CA 1.171 63.424 62.100 0.255 0.000 1.141 51 T CB -0.064 68.983 68.868 0.299 0.000 0.868 51 T HN 0.148 nan 8.240 nan 0.000 0.444 52 R N 0.878 121.427 120.500 0.081 0.000 2.105 52 R HA -0.127 4.128 4.340 -0.141 0.000 0.239 52 R C 2.295 178.611 176.300 0.027 0.000 1.135 52 R CA 1.453 57.582 56.100 0.048 0.000 0.967 52 R CB -0.092 30.216 30.300 0.012 0.000 0.861 52 R HN 0.117 nan 8.270 nan 0.000 0.442 53 K N -0.344 120.053 120.400 -0.005 0.000 2.032 53 K HA -0.166 4.069 4.320 -0.141 0.000 0.209 53 K C 1.856 178.375 176.600 -0.135 0.000 1.048 53 K CA 2.119 58.344 56.287 -0.102 0.000 0.927 53 K CB -0.292 32.086 32.500 -0.204 0.000 0.712 53 K HN 0.402 nan 8.250 nan 0.000 0.441 54 H N -1.260 117.819 119.070 0.014 0.000 2.357 54 H HA -0.044 4.426 4.556 -0.144 0.000 0.301 54 H C 1.866 177.193 175.328 -0.001 0.000 1.082 54 H CA 1.503 57.551 56.048 0.001 0.000 1.342 54 H CB -0.005 29.750 29.762 -0.012 0.000 1.389 54 H HN -0.075 nan 8.280 nan 0.000 0.511 55 V N 0.889 120.876 119.914 0.122 0.000 2.343 55 V HA -0.273 3.763 4.120 -0.141 0.000 0.247 55 V C 2.089 178.207 176.094 0.040 0.000 1.051 55 V CA 1.796 64.140 62.300 0.073 0.000 1.036 55 V CB -0.481 31.389 31.823 0.078 0.000 0.654 55 V HN 0.504 nan 8.190 nan 0.000 0.451 56 Q N 0.169 119.983 119.800 0.023 0.000 2.061 56 Q HA -0.169 4.087 4.340 -0.141 0.000 0.204 56 Q C 2.418 178.425 176.000 0.012 0.000 0.984 56 Q CA 1.803 57.610 55.803 0.007 0.000 0.846 56 Q CB -0.607 28.126 28.738 -0.008 0.000 0.902 56 Q HN 0.711 nan 8.270 nan 0.000 0.421 57 G N 0.958 109.763 108.800 0.007 0.000 2.418 57 G HA2 -0.261 3.614 3.960 -0.141 0.000 0.217 57 G HA3 -0.261 3.614 3.960 -0.141 0.000 0.217 57 G C 1.065 175.993 174.900 0.047 0.000 1.158 57 G CA 0.884 45.994 45.100 0.017 0.000 0.771 57 G HN 0.360 nan 8.290 nan 0.000 0.545 58 N N 0.031 118.764 118.700 0.055 0.000 2.244 58 N HA 0.006 4.661 4.740 -0.141 0.000 0.183 58 N C 2.133 177.694 175.510 0.084 0.000 1.016 58 N CA 0.435 53.527 53.050 0.071 0.000 0.866 58 N CB -0.089 38.431 38.487 0.054 0.000 0.980 58 N HN 0.288 nan 8.380 nan 0.000 0.430 59 I N 1.170 121.768 120.570 0.045 0.000 2.315 59 I HA -0.238 3.847 4.170 -0.141 0.000 0.248 59 I C 2.112 178.273 176.117 0.073 0.000 1.117 59 I CA 0.894 62.207 61.300 0.022 0.000 1.404 59 I CB -0.138 37.851 38.000 -0.019 0.000 1.071 59 I HN 0.178 nan 8.210 nan 0.000 0.419 60 L N 0.172 121.437 121.223 0.068 0.000 2.046 60 L HA -0.221 4.034 4.340 -0.141 0.000 0.208 60 L C 2.546 179.494 176.870 0.131 0.000 1.077 60 L CA 1.435 56.325 54.840 0.084 0.000 0.747 60 L CB -0.423 41.672 42.059 0.060 0.000 0.896 60 L HN 0.285 nan 8.230 nan 0.000 0.432 61 L N -1.213 120.094 121.223 0.141 0.000 2.046 61 L HA -0.279 3.977 4.340 -0.141 0.000 0.208 61 L C 2.559 179.544 176.870 0.192 0.000 1.077 61 L CA 1.414 56.366 54.840 0.185 0.000 0.747 61 L CB -0.775 41.382 42.059 0.163 0.000 0.896 61 L HN 0.329 nan 8.230 nan 0.000 0.432 62 H N -0.066 119.044 119.070 0.067 0.000 2.319 62 H HA -0.206 4.295 4.556 -0.092 0.000 0.299 62 H C 2.435 177.800 175.328 0.063 0.000 1.092 62 H CA 1.929 58.001 56.048 0.041 0.000 1.302 62 H CB 0.196 29.938 29.762 -0.034 0.000 1.373 62 H HN 0.304 nan 8.280 nan 0.000 0.497 63 Q N -0.142 119.822 119.800 0.275 0.000 2.119 63 Q HA -0.093 4.162 4.340 -0.141 0.000 0.201 63 Q C 2.206 178.294 176.000 0.146 0.000 0.972 63 Q CA 1.192 57.115 55.803 0.199 0.000 0.847 63 Q CB 0.114 28.930 28.738 0.131 0.000 0.903 63 Q HN 0.470 nan 8.270 nan 0.000 0.433 64 R N -0.712 119.882 120.500 0.156 0.000 2.307 64 R HA 0.028 4.284 4.340 -0.141 0.000 0.199 64 R C 0.892 177.218 176.300 0.044 0.000 1.000 64 R CA 0.580 56.783 56.100 0.171 0.000 1.023 64 R CB 0.264 30.753 30.300 0.316 0.000 0.908 64 R HN 0.363 nan 8.270 nan 0.000 0.473 65 G N 0.123 108.916 108.800 -0.011 0.000 2.137 65 G HA2 -0.290 3.585 3.960 -0.141 0.000 0.237 65 G HA3 -0.290 3.585 3.960 -0.141 0.000 0.237 65 G C 0.131 174.790 174.900 -0.401 0.000 1.002 65 G CA -0.018 44.981 45.100 -0.169 0.000 0.702 65 G HN 0.393 nan 8.290 nan 0.000 0.515 66 Y N -0.068 120.262 120.300 0.049 0.000 2.449 66 Y HA 0.606 5.204 4.550 0.080 0.000 0.254 66 Y C 1.434 177.371 175.900 0.061 0.000 1.140 66 Y CA 1.003 59.131 58.100 0.047 0.000 1.272 66 Y CB 0.795 39.281 38.460 0.043 0.000 1.114 66 Y HN 0.898 nan 8.280 nan 0.000 0.525 67 A N -0.813 122.080 122.820 0.122 0.000 2.483 67 A HA 0.739 4.975 4.320 -0.141 0.000 0.294 67 A C -1.571 176.041 177.584 0.046 0.000 1.077 67 A CA -0.922 51.198 52.037 0.138 0.000 0.633 67 A CB 1.321 20.411 19.000 0.150 0.000 1.318 67 A HN -0.194 nan 8.150 nan 0.000 0.455 68 K N -0.074 120.356 120.400 0.050 0.000 2.523 68 K HA 0.588 4.823 4.320 -0.141 0.000 0.257 68 K C -1.558 175.040 176.600 -0.004 0.000 0.932 68 K CA -0.233 55.953 56.287 -0.168 0.000 0.812 68 K CB 1.953 34.311 32.500 -0.236 0.000 1.326 68 K HN 0.863 nan 8.250 nan 0.000 0.433 69 M N 3.205 122.864 119.600 0.097 0.000 2.106 69 M HA 0.397 4.793 4.480 -0.141 0.000 0.288 69 M C -1.810 174.358 176.300 -0.220 0.000 0.941 69 M CA -0.640 54.644 55.300 -0.026 0.000 0.934 69 M CB 0.944 33.544 32.600 0.001 0.000 1.551 69 M HN 0.532 nan 8.290 nan 0.000 0.437 70 Y N 4.140 124.437 120.300 -0.006 0.000 2.429 70 Y HA 0.608 5.067 4.550 -0.151 0.000 0.342 70 Y C -0.625 175.200 175.900 -0.125 0.000 1.004 70 Y CA -0.660 57.418 58.100 -0.037 0.000 1.075 70 Y CB 1.791 40.218 38.460 -0.055 0.000 1.214 70 Y HN 0.534 nan 8.280 nan 0.000 0.455 71 L N 4.523 125.746 121.223 -0.000 0.000 2.309 71 L HA 0.512 4.767 4.340 -0.141 0.000 0.282 71 L C -0.612 176.185 176.870 -0.121 0.000 1.036 71 L CA -0.698 54.037 54.840 -0.175 0.000 0.806 71 L CB 1.387 43.269 42.059 -0.295 0.000 1.220 71 L HN 0.520 nan 8.230 nan 0.000 0.429 72 I N 2.818 123.213 120.570 -0.292 0.000 2.325 72 I HA 0.222 4.307 4.170 -0.141 0.000 0.291 72 I C -0.681 175.203 176.117 -0.388 0.000 1.019 72 I CA 0.033 61.185 61.300 -0.246 0.000 1.302 72 I CB 0.638 38.462 38.000 -0.293 0.000 1.401 72 I HN 0.329 nan 8.210 nan 0.000 0.485 73 F N 5.746 125.579 119.950 -0.196 0.000 2.444 73 F HA 0.360 4.800 4.527 -0.145 0.000 0.342 73 F C 0.099 175.811 175.800 -0.147 0.000 1.121 73 F CA -0.525 57.372 58.000 -0.171 0.000 0.997 73 F CB 1.487 40.423 39.000 -0.106 0.000 1.130 73 F HN 0.365 nan 8.300 nan 0.000 0.454 74 C N 5.330 124.600 119.300 -0.049 0.000 2.271 74 C HA 0.366 4.741 4.460 -0.141 0.000 0.323 74 C C 0.167 175.220 174.990 0.105 0.000 1.245 74 C CA -0.464 58.555 59.018 0.002 0.000 1.548 74 C CB -0.845 26.864 27.740 -0.052 0.000 2.214 74 C HN 0.972 nan 8.230 nan 0.000 0.477 75 Q N 4.245 124.108 119.800 0.104 0.000 2.434 75 Q HA -0.235 4.020 4.340 -0.141 0.000 0.299 75 Q C 0.648 176.725 176.000 0.129 0.000 1.286 75 Q CA 0.928 56.792 55.803 0.102 0.000 0.872 75 Q CB -1.144 27.656 28.738 0.103 0.000 1.193 75 Q HN 0.960 nan 8.270 nan 0.000 0.466 76 N N -0.564 118.239 118.700 0.171 0.000 2.878 76 N HA -0.174 4.482 4.740 -0.141 0.000 0.247 76 N C -0.421 175.323 175.510 0.389 0.000 1.021 76 N CA 1.846 55.036 53.050 0.234 0.000 0.873 76 N CB -0.299 38.257 38.487 0.114 0.000 1.128 76 N HN 0.782 nan 8.380 nan 0.000 0.571 77 E N 0.510 120.877 120.200 0.278 0.000 2.171 77 E HA 0.307 4.573 4.350 -0.141 0.000 0.271 77 E C 0.144 176.599 176.600 -0.241 0.000 0.916 77 E CA -0.583 55.897 56.400 0.133 0.000 0.774 77 E CB 0.992 30.786 29.700 0.157 0.000 1.128 77 E HN 0.214 nan 8.360 nan 0.000 0.403 78 M N 4.437 123.719 119.600 -0.529 0.000 2.307 78 M HA 0.165 4.561 4.480 -0.141 0.000 0.346 78 M C -0.210 175.675 176.300 -0.692 0.000 1.552 78 M CA 0.435 55.091 55.300 -1.074 0.000 1.116 78 M CB 0.577 32.696 32.600 -0.802 0.000 1.889 78 M HN 0.741 nan 8.290 nan 0.000 0.460 79 A N 3.997 126.327 122.820 -0.818 0.000 2.419 79 A HA 0.637 4.872 4.320 -0.141 0.000 0.233 79 A C 0.558 177.765 177.584 -0.629 0.000 1.217 79 A CA 0.479 51.959 52.037 -0.929 0.000 0.944 79 A CB 0.311 18.382 19.000 -1.549 0.000 1.025 79 A HN 0.949 nan 8.150 nan 0.000 0.524 80 G N -1.804 106.599 108.800 -0.662 0.000 2.317 80 G HA2 0.449 4.325 3.960 -0.141 0.000 0.293 80 G HA3 0.449 4.325 3.960 -0.141 0.000 0.293 80 G C -1.827 172.570 174.900 -0.837 0.000 1.287 80 G CA 0.082 44.679 45.100 -0.838 0.000 0.850 80 G HN 0.599 nan 8.290 nan 0.000 0.515 81 V N 0.108 119.444 119.914 -0.963 0.000 2.656 81 V HA 0.795 4.830 4.120 -0.141 0.000 0.307 81 V C -0.988 174.944 176.094 -0.270 0.000 1.051 81 V CA -0.748 61.197 62.300 -0.591 0.000 0.893 81 V CB 1.667 33.096 31.823 -0.657 0.000 0.999 81 V HN 1.012 nan 8.190 nan 0.000 0.426 82 L N 4.406 125.564 121.223 -0.108 0.000 2.404 82 L HA 0.891 5.146 4.340 -0.141 0.000 0.272 82 L C -0.262 176.623 176.870 0.025 0.000 0.980 82 L CA 0.246 55.090 54.840 0.007 0.000 0.836 82 L CB 1.809 43.852 42.059 -0.028 0.000 1.238 82 L HN 0.888 nan 8.230 nan 0.000 0.408 83 S N 3.633 119.355 115.700 0.036 0.000 2.618 83 S HA 0.732 5.117 4.470 -0.141 0.000 0.277 83 S C -1.229 173.396 174.600 0.042 0.000 1.138 83 S CA -0.591 57.611 58.200 0.004 0.000 0.844 83 S CB 1.243 64.465 63.200 0.038 0.000 1.127 83 S HN 0.270 nan 8.310 nan 0.000 0.474 84 F N 2.636 122.656 119.950 0.117 0.000 2.334 84 F HA 0.479 4.896 4.527 -0.184 0.000 0.367 84 F C 1.426 177.277 175.800 0.085 0.000 1.115 84 F CA -1.490 56.564 58.000 0.089 0.000 1.116 84 F CB 0.013 39.017 39.000 0.007 0.000 1.230 84 F HN 0.752 nan 8.300 nan 0.000 0.484 85 N N 1.951 120.822 118.700 0.285 0.000 2.149 85 N HA -0.006 4.649 4.740 -0.141 0.000 0.188 85 N C 0.211 175.828 175.510 0.180 0.000 1.019 85 N CA 1.081 54.238 53.050 0.179 0.000 0.857 85 N CB 0.190 38.758 38.487 0.135 0.000 0.997 85 N HN 0.539 nan 8.380 nan 0.000 0.426 86 A N -0.041 122.926 122.820 0.246 0.000 2.589 86 A HA 0.664 4.900 4.320 -0.141 0.000 0.296 86 A C -1.563 176.154 177.584 0.223 0.000 1.062 86 A CA -0.593 51.575 52.037 0.218 0.000 0.686 86 A CB 1.282 20.374 19.000 0.153 0.000 1.282 86 A HN 0.002 nan 8.150 nan 0.000 0.404 87 I N 0.568 121.220 120.570 0.137 0.000 2.608 87 I HA 0.399 4.484 4.170 -0.141 0.000 0.295 87 I C -0.424 175.724 176.117 0.052 0.000 1.049 87 I CA -0.324 60.970 61.300 -0.011 0.000 1.063 87 I CB 2.451 40.375 38.000 -0.126 0.000 1.248 87 I HN 0.729 nan 8.210 nan 0.000 0.424 88 E N 6.458 126.662 120.200 0.006 0.000 2.121 88 E HA 0.237 4.502 4.350 -0.141 0.000 0.255 88 E C -1.978 174.599 176.600 -0.038 0.000 0.906 88 E CA -1.540 54.889 56.400 0.048 0.000 0.745 88 E CB 1.479 31.216 29.700 0.062 0.000 1.155 88 E HN 0.316 nan 8.360 nan 0.000 0.424 89 P HA -0.193 nan 4.420 nan 0.000 0.215 89 P C 0.961 178.230 177.300 -0.051 0.000 1.153 89 P CA 1.158 64.202 63.100 -0.094 0.000 0.853 89 P CB 0.244 31.859 31.700 -0.142 0.000 0.788 90 I N -0.786 119.779 120.570 -0.009 0.000 2.226 90 I HA -0.218 3.868 4.170 -0.141 0.000 0.245 90 I C 1.564 177.664 176.117 -0.029 0.000 1.100 90 I CA 1.395 62.690 61.300 -0.008 0.000 1.374 90 I CB -0.690 37.319 38.000 0.015 0.000 1.057 90 I HN -0.046 nan 8.210 nan 0.000 0.413 91 N N 1.246 119.925 118.700 -0.036 0.000 2.461 91 N HA -0.020 4.636 4.740 -0.141 0.000 0.188 91 N C 0.027 175.469 175.510 -0.113 0.000 1.134 91 N CA 0.264 53.277 53.050 -0.061 0.000 0.878 91 N CB 0.002 38.461 38.487 -0.048 0.000 0.972 91 N HN 0.270 nan 8.380 nan 0.000 0.456 92 K N -0.238 120.085 120.400 -0.129 0.000 3.148 92 K HA -0.186 4.049 4.320 -0.141 0.000 0.267 92 K C -0.690 175.727 176.600 -0.305 0.000 0.996 92 K CA 0.475 56.651 56.287 -0.186 0.000 0.737 92 K CB -1.438 30.975 32.500 -0.146 0.000 1.308 92 K HN 0.304 nan 8.250 nan 0.000 0.470 93 A N 0.180 122.810 122.820 -0.316 0.000 2.414 93 A HA 0.876 5.112 4.320 -0.141 0.000 0.306 93 A C -0.775 176.506 177.584 -0.506 0.000 1.054 93 A CA 0.011 51.782 52.037 -0.443 0.000 0.724 93 A CB 1.952 20.752 19.000 -0.333 0.000 1.267 93 A HN 0.409 nan 8.150 nan 0.000 0.418 94 A N 0.725 123.126 122.820 -0.698 0.000 2.498 94 A HA 0.776 5.011 4.320 -0.141 0.000 0.298 94 A C -1.732 175.536 177.584 -0.527 0.000 1.075 94 A CA -0.465 51.202 52.037 -0.616 0.000 0.714 94 A CB 0.899 19.240 19.000 -1.099 0.000 1.299 94 A HN 0.810 nan 8.150 nan 0.000 0.407 95 Y N 0.791 121.073 120.300 -0.030 0.000 2.331 95 Y HA 0.550 5.009 4.550 -0.151 0.000 0.338 95 Y C 0.245 176.272 175.900 0.211 0.000 0.992 95 Y CA -0.326 57.829 58.100 0.091 0.000 1.121 95 Y CB 1.271 39.772 38.460 0.067 0.000 1.184 95 Y HN 0.479 nan 8.280 nan 0.000 0.469 96 I N 2.808 123.589 120.570 0.351 0.000 2.428 96 I HA 0.562 4.647 4.170 -0.141 0.000 0.289 96 I C 0.658 176.834 176.117 0.098 0.000 1.019 96 I CA -0.060 61.443 61.300 0.338 0.000 1.351 96 I CB 1.155 39.379 38.000 0.374 0.000 1.412 96 I HN 0.788 nan 8.210 nan 0.000 0.513 97 G N 4.993 113.832 108.800 0.065 0.000 2.620 97 G HA2 0.736 4.611 3.960 -0.141 0.000 0.301 97 G HA3 0.736 4.611 3.960 -0.141 0.000 0.301 97 G C -1.735 173.138 174.900 -0.045 0.000 1.347 97 G CA -0.340 44.698 45.100 -0.102 0.000 0.971 97 G HN 0.547 nan 8.290 nan 0.000 0.488 98 Y N -1.424 118.970 120.300 0.156 0.000 2.656 98 Y HA 0.832 5.296 4.550 -0.143 0.000 0.334 98 Y C -1.170 174.897 175.900 0.279 0.000 1.179 98 Y CA -2.763 55.410 58.100 0.122 0.000 1.050 98 Y CB 1.124 39.604 38.460 0.033 0.000 1.308 98 Y HN 0.930 nan 8.280 nan 0.000 0.456 99 W N 0.928 122.415 121.300 0.312 0.000 3.298 99 W HA 0.733 5.308 4.660 -0.141 0.000 0.302 99 W C -2.965 173.666 176.519 0.186 0.000 1.255 99 W CA -1.248 56.234 57.345 0.229 0.000 1.196 99 W CB 0.774 30.330 29.460 0.160 0.000 1.364 99 W HN 0.823 nan 8.180 nan 0.000 0.566 100 L N 2.735 124.313 121.223 0.593 0.000 2.370 100 L HA 0.252 4.508 4.340 -0.141 0.000 0.266 100 L C 0.420 177.695 176.870 0.675 0.000 1.002 100 L CA -0.784 54.281 54.840 0.375 0.000 0.818 100 L CB 1.910 44.127 42.059 0.263 0.000 1.325 100 L HN 0.454 nan 8.230 nan 0.000 0.418 101 D N 2.180 122.864 120.400 0.473 0.000 2.488 101 D HA -0.123 4.432 4.640 -0.141 0.000 0.238 101 D C 0.881 177.348 176.300 0.280 0.000 1.138 101 D CA 0.415 54.703 54.000 0.479 0.000 0.873 101 D CB 1.291 42.339 40.800 0.413 0.000 1.183 101 D HN 0.716 nan 8.370 nan 0.000 0.458 102 E N 1.841 121.977 120.200 -0.107 0.000 2.219 102 E HA -0.237 4.029 4.350 -0.141 0.000 0.198 102 E C 1.478 177.867 176.600 -0.351 0.000 0.998 102 E CA 1.379 57.364 56.400 -0.692 0.000 0.818 102 E CB 0.076 28.971 29.700 -1.341 0.000 0.741 102 E HN 0.502 nan 8.360 nan 0.000 0.477 103 S N -1.122 114.480 115.700 -0.163 0.000 2.593 103 S HA 0.023 4.408 4.470 -0.141 0.000 0.217 103 S C 0.970 175.429 174.600 -0.234 0.000 0.966 103 S CA -0.210 57.855 58.200 -0.225 0.000 0.914 103 S CB -0.117 62.915 63.200 -0.281 0.000 0.776 103 S HN 0.234 nan 8.310 nan 0.000 0.523 104 F N 1.918 121.821 119.950 -0.078 0.000 2.641 104 F HA 0.406 4.851 4.527 -0.137 0.000 0.302 104 F C 1.205 176.981 175.800 -0.040 0.000 1.098 104 F CA -0.666 57.304 58.000 -0.050 0.000 1.318 104 F CB 0.020 38.999 39.000 -0.036 0.000 1.035 104 F HN 0.172 nan 8.300 nan 0.000 0.551 105 Q N -0.268 119.584 119.800 0.087 0.000 2.443 105 Q HA 0.394 4.649 4.340 -0.141 0.000 0.232 105 Q C 1.306 177.315 176.000 0.016 0.000 1.026 105 Q CA 0.603 56.440 55.803 0.056 0.000 0.924 105 Q CB 0.713 29.463 28.738 0.020 0.000 1.256 105 Q HN 0.430 nan 8.270 nan 0.000 0.519 106 G N 0.779 109.588 108.800 0.015 0.000 2.143 106 G HA2 -0.305 3.570 3.960 -0.141 0.000 0.248 106 G HA3 -0.305 3.570 3.960 -0.141 0.000 0.248 106 G C 0.203 175.102 174.900 -0.002 0.000 0.991 106 G CA 0.470 45.569 45.100 -0.002 0.000 0.689 106 G HN 0.638 nan 8.290 nan 0.000 0.522 107 Q N -1.094 118.713 119.800 0.012 0.000 2.112 107 Q HA 0.455 4.711 4.340 -0.141 0.000 0.222 107 Q C 1.604 177.605 176.000 0.003 0.000 0.798 107 Q CA 0.166 55.975 55.803 0.011 0.000 1.060 107 Q CB 1.071 29.830 28.738 0.035 0.000 1.184 107 Q HN 1.387 nan 8.270 nan 0.000 0.475 108 G N 1.347 110.139 108.800 -0.012 0.000 2.187 108 G HA2 -0.327 3.548 3.960 -0.141 0.000 0.261 108 G HA3 -0.327 3.548 3.960 -0.141 0.000 0.261 108 G C 0.766 175.641 174.900 -0.042 0.000 1.000 108 G CA 0.748 45.828 45.100 -0.033 0.000 0.718 108 G HN 0.466 nan 8.290 nan 0.000 0.519 109 I N -1.055 119.500 120.570 -0.026 0.000 2.208 109 I HA -0.224 3.862 4.170 -0.141 0.000 0.245 109 I C 2.753 178.814 176.117 -0.093 0.000 1.097 109 I CA 2.081 63.355 61.300 -0.044 0.000 1.363 109 I CB -0.259 37.728 38.000 -0.021 0.000 1.051 109 I HN 0.414 nan 8.210 nan 0.000 0.413 110 M N 0.309 119.838 119.600 -0.119 0.000 2.123 110 M HA -0.139 4.257 4.480 -0.141 0.000 0.263 110 M C 2.468 178.649 176.300 -0.198 0.000 1.069 110 M CA 1.791 56.972 55.300 -0.197 0.000 1.133 110 M CB -0.468 31.950 32.600 -0.303 0.000 1.356 110 M HN -0.001 nan 8.290 nan 0.000 0.415 111 S N 0.256 115.856 115.700 -0.167 0.000 2.359 111 S HA -0.227 4.158 4.470 -0.141 0.000 0.224 111 S C 1.841 176.384 174.600 -0.094 0.000 1.035 111 S CA 1.694 59.814 58.200 -0.134 0.000 1.018 111 S CB -0.400 62.735 63.200 -0.109 0.000 0.876 111 S HN 0.604 nan 8.310 nan 0.000 0.448 112 Q N 0.609 120.361 119.800 -0.079 0.000 2.050 112 Q HA -0.076 4.179 4.340 -0.141 0.000 0.202 112 Q C 2.488 178.444 176.000 -0.074 0.000 0.980 112 Q CA 1.662 57.428 55.803 -0.062 0.000 0.840 112 Q CB -0.293 28.415 28.738 -0.050 0.000 0.898 112 Q HN 0.430 nan 8.270 nan 0.000 0.424 113 S N 1.108 116.752 115.700 -0.094 0.000 2.368 113 S HA -0.139 4.246 4.470 -0.141 0.000 0.225 113 S C 1.849 176.386 174.600 -0.105 0.000 1.030 113 S CA 0.945 59.081 58.200 -0.108 0.000 0.999 113 S CB -0.269 62.857 63.200 -0.124 0.000 0.844 113 S HN 0.235 nan 8.310 nan 0.000 0.459 114 L N 1.919 123.084 121.223 -0.096 0.000 2.046 114 L HA -0.082 4.174 4.340 -0.141 0.000 0.208 114 L C 2.368 179.213 176.870 -0.042 0.000 1.077 114 L CA 1.854 56.662 54.840 -0.053 0.000 0.747 114 L CB -0.939 41.091 42.059 -0.049 0.000 0.896 114 L HN 0.155 nan 8.230 nan 0.000 0.432 115 Q N -0.192 119.580 119.800 -0.047 0.000 2.061 115 Q HA -0.157 4.099 4.340 -0.141 0.000 0.204 115 Q C 2.172 178.141 176.000 -0.051 0.000 0.984 115 Q CA 2.335 58.111 55.803 -0.044 0.000 0.846 115 Q CB -0.526 28.194 28.738 -0.031 0.000 0.902 115 Q HN 0.617 nan 8.270 nan 0.000 0.421 116 A N -0.203 122.583 122.820 -0.056 0.000 1.930 116 A HA -0.120 4.116 4.320 -0.141 0.000 0.217 116 A C 2.003 179.564 177.584 -0.039 0.000 1.175 116 A CA 1.386 53.392 52.037 -0.051 0.000 0.627 116 A CB -0.781 18.172 19.000 -0.078 0.000 0.815 116 A HN 0.460 nan 8.150 nan 0.000 0.443 117 L N -0.538 120.643 121.223 -0.070 0.000 2.017 117 L HA -0.106 4.150 4.340 -0.141 0.000 0.208 117 L C 2.514 179.476 176.870 0.154 0.000 1.073 117 L CA 2.119 56.946 54.840 -0.023 0.000 0.745 117 L CB -0.461 41.517 42.059 -0.136 0.000 0.894 117 L HN 0.431 nan 8.230 nan 0.000 0.432 118 M N -1.642 117.941 119.600 -0.029 0.000 2.159 118 M HA -0.180 4.215 4.480 -0.141 0.000 0.263 118 M C 2.003 178.242 176.300 -0.102 0.000 1.063 118 M CA 2.016 57.120 55.300 -0.326 0.000 1.110 118 M CB -0.604 31.526 32.600 -0.784 0.000 1.374 118 M HN 0.248 nan 8.290 nan 0.000 0.411 119 T N -1.337 113.200 114.554 -0.029 0.000 2.821 119 T HA -0.182 4.084 4.350 -0.141 0.000 0.267 119 T C 1.587 176.335 174.700 0.081 0.000 1.046 119 T CA 1.523 63.634 62.100 0.019 0.000 1.139 119 T CB -0.380 68.491 68.868 0.005 0.000 0.871 119 T HN 0.473 nan 8.240 nan 0.000 0.454 120 H N -0.174 118.896 119.070 0.001 0.000 2.321 120 H HA -0.068 4.398 4.556 -0.151 0.000 0.300 120 H C 1.849 177.123 175.328 -0.090 0.000 1.087 120 H CA 1.662 57.674 56.048 -0.059 0.000 1.319 120 H CB -0.325 29.374 29.762 -0.105 0.000 1.379 120 H HN 0.410 nan 8.280 nan 0.000 0.501 121 Y N -0.234 120.187 120.300 0.202 0.000 2.263 121 Y HA -0.044 4.398 4.550 -0.179 0.000 0.292 121 Y C 2.732 178.726 175.900 0.157 0.000 1.130 121 Y CA 1.085 59.314 58.100 0.214 0.000 1.179 121 Y CB -0.445 38.301 38.460 0.477 0.000 0.998 121 Y HN 0.405 nan 8.280 nan 0.000 0.532 122 A N 0.136 123.145 122.820 0.315 0.000 1.972 122 A HA -0.179 4.057 4.320 -0.141 0.000 0.219 122 A C 2.209 179.824 177.584 0.052 0.000 1.169 122 A CA 1.495 53.656 52.037 0.206 0.000 0.635 122 A CB -0.432 18.684 19.000 0.195 0.000 0.810 122 A HN 0.389 nan 8.150 nan 0.000 0.446 123 R N -1.006 119.480 120.500 -0.025 0.000 2.115 123 R HA 0.016 4.271 4.340 -0.141 0.000 0.226 123 R C 2.313 178.535 176.300 -0.130 0.000 1.100 123 R CA 1.055 57.107 56.100 -0.080 0.000 0.980 123 R CB -0.182 30.056 30.300 -0.104 0.000 0.875 123 R HN 0.456 nan 8.270 nan 0.000 0.445 124 R N -0.562 119.809 120.500 -0.214 0.000 2.115 124 R HA -0.039 4.216 4.340 -0.141 0.000 0.230 124 R C 1.401 177.653 176.300 -0.080 0.000 1.111 124 R CA 1.072 57.046 56.100 -0.210 0.000 0.976 124 R CB 0.006 30.101 30.300 -0.342 0.000 0.870 124 R HN 0.452 nan 8.270 nan 0.000 0.445 125 G N 1.145 109.930 108.800 -0.024 0.000 2.199 125 G HA2 -0.299 3.577 3.960 -0.141 0.000 0.254 125 G HA3 -0.299 3.577 3.960 -0.141 0.000 0.254 125 G C 0.520 175.428 174.900 0.014 0.000 0.982 125 G CA 0.643 45.743 45.100 0.001 0.000 0.632 125 G HN 0.556 nan 8.290 nan 0.000 0.529 126 D N 0.029 120.458 120.400 0.048 0.000 2.349 126 D HA 0.223 4.779 4.640 -0.141 0.000 0.215 126 D C 0.957 177.266 176.300 0.014 0.000 1.016 126 D CA 0.331 54.357 54.000 0.044 0.000 0.870 126 D CB 0.233 41.074 40.800 0.068 0.000 0.917 126 D HN 0.500 nan 8.370 nan 0.000 0.524 127 I N 0.607 121.203 120.570 0.043 0.000 2.512 127 I HA 0.310 4.396 4.170 -0.141 0.000 0.287 127 I C 0.936 176.904 176.117 -0.248 0.000 1.069 127 I CA -0.818 60.363 61.300 -0.199 0.000 1.056 127 I CB 2.438 40.225 38.000 -0.355 0.000 1.229 127 I HN -0.183 nan 8.210 nan 0.000 0.429 128 R N 4.272 124.542 120.500 -0.384 0.000 2.394 128 R HA 0.346 4.602 4.340 -0.141 0.000 0.220 128 R C 0.631 176.685 176.300 -0.410 0.000 0.887 128 R CA -0.342 55.607 56.100 -0.251 0.000 1.034 128 R CB 0.740 30.972 30.300 -0.114 0.000 1.179 128 R HN 0.464 nan 8.270 nan 0.000 0.561 129 R N 1.101 121.198 120.500 -0.673 0.000 2.360 129 R HA 0.339 4.595 4.340 -0.141 0.000 0.318 129 R C -1.677 174.133 176.300 -0.817 0.000 0.950 129 R CA -0.499 55.283 56.100 -0.529 0.000 0.837 129 R CB 0.806 30.914 30.300 -0.320 0.000 1.165 129 R HN -0.064 nan 8.270 nan 0.000 0.458 130 F N 3.925 123.805 119.950 -0.117 0.000 2.444 130 F HA 0.446 4.887 4.527 -0.144 0.000 0.342 130 F C -0.212 175.695 175.800 0.178 0.000 1.121 130 F CA -0.876 57.117 58.000 -0.013 0.000 0.997 130 F CB 2.010 41.075 39.000 0.108 0.000 1.130 130 F HN 0.047 nan 8.300 nan 0.000 0.454 131 V N 4.764 124.806 119.914 0.213 0.000 2.680 131 V HA 0.505 4.541 4.120 -0.141 0.000 0.309 131 V C -0.298 175.956 176.094 0.267 0.000 1.052 131 V CA -0.841 61.589 62.300 0.216 0.000 0.908 131 V CB 2.422 34.169 31.823 -0.126 0.000 1.001 131 V HN 0.584 nan 8.190 nan 0.000 0.431 132 I N 3.688 124.409 120.570 0.252 0.000 2.439 132 I HA 0.435 4.520 4.170 -0.141 0.000 0.285 132 I C -0.327 175.909 176.117 0.199 0.000 1.021 132 I CA -0.527 60.846 61.300 0.121 0.000 1.091 132 I CB 1.800 39.707 38.000 -0.155 0.000 1.242 132 I HN 0.496 nan 8.210 nan 0.000 0.439 133 K N 5.933 126.427 120.400 0.156 0.000 2.213 133 K HA 0.671 4.907 4.320 -0.141 0.000 0.270 133 K C -1.032 175.620 176.600 0.086 0.000 1.002 133 K CA -0.393 55.979 56.287 0.140 0.000 0.868 133 K CB 1.354 33.929 32.500 0.125 0.000 1.093 133 K HN 0.742 nan 8.250 nan 0.000 0.454 134 C N 0.972 120.341 119.300 0.115 0.000 3.090 134 C HA 0.475 4.851 4.460 -0.141 0.000 0.347 134 C C -0.463 174.571 174.990 0.075 0.000 1.147 134 C CA -1.429 57.633 59.018 0.074 0.000 1.305 134 C CB 1.074 28.862 27.740 0.081 0.000 1.692 134 C HN 0.891 nan 8.230 nan 0.000 0.506 135 R N 2.125 122.636 120.500 0.018 0.000 2.566 135 R HA 0.123 4.379 4.340 -0.141 0.000 0.273 135 R C 1.299 177.627 176.300 0.047 0.000 0.981 135 R CA 0.301 56.407 56.100 0.011 0.000 1.091 135 R CB 0.626 30.870 30.300 -0.093 0.000 0.924 135 R HN 0.752 nan 8.270 nan 0.000 0.411 136 V N 2.370 122.323 119.914 0.065 0.000 2.469 136 V HA -0.265 3.771 4.120 -0.141 0.000 0.251 136 V C 1.159 177.290 176.094 0.062 0.000 1.064 136 V CA 2.352 64.694 62.300 0.070 0.000 1.066 136 V CB -0.585 31.277 31.823 0.065 0.000 0.667 136 V HN 0.843 nan 8.190 nan 0.000 0.461 137 D N -1.129 119.299 120.400 0.046 0.000 2.325 137 D HA 0.003 4.559 4.640 -0.141 0.000 0.225 137 D C 0.647 176.947 176.300 -0.000 0.000 1.096 137 D CA -0.111 53.908 54.000 0.031 0.000 0.844 137 D CB -0.590 40.235 40.800 0.042 0.000 0.925 137 D HN 0.322 nan 8.370 nan 0.000 0.513 138 N N 1.589 120.285 118.700 -0.006 0.000 2.602 138 N HA 0.029 4.685 4.740 -0.141 0.000 0.238 138 N C 0.660 176.183 175.510 0.023 0.000 1.084 138 N CA 0.037 53.074 53.050 -0.021 0.000 0.952 138 N CB 0.687 39.149 38.487 -0.043 0.000 1.244 138 N HN 0.171 nan 8.380 nan 0.000 0.512 139 Q N 1.877 121.694 119.800 0.028 0.000 2.061 139 Q HA -0.152 4.104 4.340 -0.141 0.000 0.204 139 Q C 1.772 177.798 176.000 0.042 0.000 0.984 139 Q CA 2.149 57.977 55.803 0.041 0.000 0.846 139 Q CB -0.075 28.687 28.738 0.040 0.000 0.902 139 Q HN 0.719 nan 8.270 nan 0.000 0.421 140 A N 0.482 123.334 122.820 0.054 0.000 1.883 140 A HA -0.244 3.992 4.320 -0.141 0.000 0.217 140 A C 2.227 179.844 177.584 0.055 0.000 1.186 140 A CA 1.932 54.008 52.037 0.065 0.000 0.624 140 A CB -0.846 18.225 19.000 0.117 0.000 0.822 140 A HN 0.310 nan 8.150 nan 0.000 0.444 141 S N -0.328 115.419 115.700 0.078 0.000 2.355 141 S HA -0.147 4.239 4.470 -0.141 0.000 0.222 141 S C 1.994 176.609 174.600 0.024 0.000 1.031 141 S CA 1.238 59.511 58.200 0.123 0.000 0.993 141 S CB -0.574 62.705 63.200 0.131 0.000 0.859 141 S HN 0.669 nan 8.310 nan 0.000 0.453 142 N N 1.362 120.076 118.700 0.024 0.000 2.205 142 N HA -0.086 4.570 4.740 -0.141 0.000 0.186 142 N C 1.872 177.320 175.510 -0.103 0.000 1.015 142 N CA 1.215 54.256 53.050 -0.014 0.000 0.862 142 N CB -0.395 38.163 38.487 0.118 0.000 0.986 142 N HN 0.505 nan 8.380 nan 0.000 0.429 143 A N 0.925 123.717 122.820 -0.047 0.000 1.898 143 A HA -0.054 4.181 4.320 -0.141 0.000 0.216 143 A C 2.544 180.054 177.584 -0.122 0.000 1.181 143 A CA 0.959 52.959 52.037 -0.061 0.000 0.620 143 A CB -0.684 18.301 19.000 -0.026 0.000 0.819 143 A HN 0.086 nan 8.150 nan 0.000 0.442 144 V N -0.107 119.724 119.914 -0.139 0.000 2.332 144 V HA -0.283 3.753 4.120 -0.141 0.000 0.248 144 V C 3.046 178.973 176.094 -0.277 0.000 1.055 144 V CA 2.054 64.227 62.300 -0.211 0.000 1.038 144 V CB -1.125 30.521 31.823 -0.294 0.000 0.651 144 V HN 0.621 nan 8.190 nan 0.000 0.450 145 A N -0.299 122.277 122.820 -0.407 0.000 1.898 145 A HA -0.185 4.050 4.320 -0.141 0.000 0.216 145 A C 2.368 179.747 177.584 -0.342 0.000 1.181 145 A CA 1.613 53.259 52.037 -0.653 0.000 0.620 145 A CB -0.421 17.804 19.000 -1.291 0.000 0.819 145 A HN 0.518 nan 8.150 nan 0.000 0.442 146 R N -1.014 119.314 120.500 -0.287 0.000 2.066 146 R HA -0.061 4.195 4.340 -0.141 0.000 0.232 146 R C 2.495 178.739 176.300 -0.093 0.000 1.131 146 R CA 1.318 57.368 56.100 -0.083 0.000 0.955 146 R CB -0.334 29.956 30.300 -0.016 0.000 0.851 146 R HN 0.543 nan 8.270 nan 0.000 0.432 147 R N 1.032 121.450 120.500 -0.136 0.000 2.139 147 R HA -0.093 4.162 4.340 -0.141 0.000 0.243 147 R C 0.820 176.907 176.300 -0.354 0.000 1.145 147 R CA 1.440 57.428 56.100 -0.187 0.000 0.976 147 R CB -0.040 30.178 30.300 -0.137 0.000 0.866 147 R HN 0.237 nan 8.270 nan 0.000 0.449 148 N N 0.371 118.946 118.700 -0.208 0.000 2.295 148 N HA -0.016 4.640 4.740 -0.141 0.000 0.221 148 N C -0.797 174.689 175.510 -0.039 0.000 1.129 148 N CA 0.144 53.106 53.050 -0.146 0.000 0.836 148 N CB 0.371 38.926 38.487 0.113 0.000 1.040 148 N HN 0.291 nan 8.380 nan 0.000 0.494 149 H N -0.949 118.216 119.070 0.158 0.000 2.826 149 H HA -0.163 4.307 4.556 -0.142 0.000 0.306 149 H C -0.550 174.827 175.328 0.080 0.000 1.235 149 H CA 0.564 56.668 56.048 0.093 0.000 1.150 149 H CB -2.410 27.355 29.762 0.005 0.000 1.409 149 H HN 0.201 nan 8.280 nan 0.000 0.420 150 F N 0.483 120.488 119.950 0.092 0.000 2.379 150 F HA 0.330 4.769 4.527 -0.146 0.000 0.332 150 F C 1.289 177.234 175.800 0.241 0.000 1.096 150 F CA -0.026 58.066 58.000 0.153 0.000 1.105 150 F CB 1.289 40.352 39.000 0.106 0.000 1.189 150 F HN -0.128 nan 8.300 nan 0.000 0.515 151 T N 4.159 118.943 114.554 0.384 0.000 2.837 151 T HA 0.352 4.617 4.350 -0.141 0.000 0.285 151 T C -0.717 174.178 174.700 0.324 0.000 0.984 151 T CA -0.507 61.776 62.100 0.305 0.000 1.049 151 T CB 1.082 70.050 68.868 0.166 0.000 0.947 151 T HN 0.360 nan 8.240 nan 0.000 0.472 152 L N 3.495 124.842 121.223 0.206 0.000 2.369 152 L HA 0.259 4.515 4.340 -0.141 0.000 0.279 152 L C 1.043 177.894 176.870 -0.031 0.000 1.108 152 L CA 0.587 55.377 54.840 -0.083 0.000 0.852 152 L CB 0.143 42.095 42.059 -0.179 0.000 1.169 152 L HN 0.706 nan 8.230 nan 0.000 0.452 153 E N 3.554 123.729 120.200 -0.041 0.000 2.415 153 E HA 0.333 4.598 4.350 -0.141 0.000 0.197 153 E C 0.497 177.083 176.600 -0.024 0.000 1.007 153 E CA 0.365 56.763 56.400 -0.003 0.000 0.890 153 E CB 0.525 30.246 29.700 0.034 0.000 0.891 153 E HN 0.872 nan 8.360 nan 0.000 0.496 154 G N -0.144 108.616 108.800 -0.067 0.000 2.322 154 G HA2 0.254 4.130 3.960 -0.141 0.000 0.295 154 G HA3 0.254 4.130 3.960 -0.141 0.000 0.295 154 G C -2.005 172.854 174.900 -0.068 0.000 1.369 154 G CA -0.614 44.458 45.100 -0.047 0.000 0.821 154 G HN 0.064 nan 8.290 nan 0.000 0.536 155 C N 0.777 120.055 119.300 -0.037 0.000 2.481 155 C HA 0.799 5.175 4.460 -0.141 0.000 0.324 155 C C -0.093 174.896 174.990 -0.003 0.000 1.170 155 C CA -0.600 58.401 59.018 -0.027 0.000 1.361 155 C CB -0.020 27.706 27.740 -0.023 0.000 1.977 155 C HN 0.695 nan 8.230 nan 0.000 0.459 156 M N 5.311 124.917 119.600 0.010 0.000 2.080 156 M HA 0.329 4.724 4.480 -0.141 0.000 0.350 156 M C -0.073 176.245 176.300 0.030 0.000 1.173 156 M CA -0.042 55.270 55.300 0.021 0.000 1.052 156 M CB 1.153 33.772 32.600 0.031 0.000 1.577 156 M HN 0.593 nan 8.290 nan 0.000 0.455 157 K N 3.191 123.603 120.400 0.020 0.000 2.379 157 K HA 0.056 4.291 4.320 -0.141 0.000 0.284 157 K C -0.078 176.540 176.600 0.030 0.000 1.044 157 K CA 0.378 56.679 56.287 0.022 0.000 0.974 157 K CB 0.427 32.930 32.500 0.004 0.000 0.962 157 K HN 0.667 nan 8.250 nan 0.000 0.474 158 Q N 1.355 121.193 119.800 0.064 0.000 2.435 158 Q HA -0.296 3.959 4.340 -0.141 0.000 0.286 158 Q C 0.487 176.567 176.000 0.132 0.000 1.229 158 Q CA 0.531 56.399 55.803 0.109 0.000 0.884 158 Q CB -1.416 27.330 28.738 0.013 0.000 1.245 158 Q HN 0.786 nan 8.270 nan 0.000 0.488 159 A N 0.275 123.172 122.820 0.130 0.000 2.014 159 A HA -0.048 4.187 4.320 -0.141 0.000 0.218 159 A C 0.815 178.511 177.584 0.187 0.000 1.163 159 A CA 1.024 53.134 52.037 0.121 0.000 0.652 159 A CB 0.279 19.329 19.000 0.083 0.000 0.808 159 A HN 0.425 nan 8.150 nan 0.000 0.449 160 E N -1.147 119.201 120.200 0.247 0.000 2.199 160 E HA 0.429 4.695 4.350 -0.141 0.000 0.265 160 E C -1.895 174.928 176.600 0.371 0.000 0.882 160 E CA -0.832 55.724 56.400 0.259 0.000 0.759 160 E CB 1.025 30.813 29.700 0.146 0.000 1.148 160 E HN 0.288 nan 8.360 nan 0.000 0.412 161 Y N 6.259 126.655 120.300 0.161 0.000 2.341 161 Y HA 0.427 4.891 4.550 -0.142 0.000 0.340 161 Y C -1.282 174.616 175.900 -0.003 0.000 0.997 161 Y CA -0.581 57.498 58.100 -0.036 0.000 1.149 161 Y CB 0.633 38.996 38.460 -0.162 0.000 1.171 161 Y HN 0.393 nan 8.280 nan 0.000 0.494 162 L N 6.727 127.714 121.223 -0.393 0.000 2.513 162 L HA 0.339 4.595 4.340 -0.141 0.000 0.261 162 L C -0.976 175.685 176.870 -0.349 0.000 0.945 162 L CA -0.543 54.109 54.840 -0.314 0.000 0.848 162 L CB 1.833 43.732 42.059 -0.265 0.000 1.334 162 L HN 0.892 nan 8.230 nan 0.000 0.407 163 N N 3.765 122.263 118.700 -0.337 0.000 2.699 163 N HA -0.208 4.447 4.740 -0.141 0.000 0.256 163 N C 1.055 176.377 175.510 -0.312 0.000 0.993 163 N CA 1.470 54.364 53.050 -0.260 0.000 0.759 163 N CB -1.000 37.381 38.487 -0.176 0.000 0.906 163 N HN 1.209 nan 8.380 nan 0.000 0.541 164 G N -1.162 107.323 108.800 -0.526 0.000 2.184 164 G HA2 -0.289 3.587 3.960 -0.141 0.000 0.264 164 G HA3 -0.289 3.587 3.960 -0.141 0.000 0.264 164 G C -0.360 174.251 174.900 -0.481 0.000 0.975 164 G CA 0.799 45.645 45.100 -0.424 0.000 0.642 164 G HN 0.583 nan 8.290 nan 0.000 0.536 165 D N -1.143 118.832 120.400 -0.708 0.000 2.547 165 D HA 0.529 5.085 4.640 -0.141 0.000 0.231 165 D C -0.793 175.066 176.300 -0.735 0.000 1.099 165 D CA -0.555 53.106 54.000 -0.564 0.000 0.901 165 D CB 1.093 41.587 40.800 -0.511 0.000 1.478 165 D HN 0.015 nan 8.370 nan 0.000 0.471 166 Y N 0.663 120.843 120.300 -0.201 0.000 2.308 166 Y HA 0.240 4.705 4.550 -0.142 0.000 0.329 166 Y C 0.675 176.375 175.900 -0.332 0.000 1.111 166 Y CA 0.105 58.173 58.100 -0.053 0.000 1.179 166 Y CB 0.914 39.411 38.460 0.062 0.000 1.201 166 Y HN 0.123 nan 8.280 nan 0.000 0.483 167 H N 1.537 120.703 119.070 0.160 0.000 2.637 167 H HA 0.233 4.705 4.556 -0.140 0.000 0.363 167 H C -1.064 174.315 175.328 0.085 0.000 1.131 167 H CA -1.102 54.994 56.048 0.081 0.000 1.183 167 H CB 1.818 31.590 29.762 0.016 0.000 1.637 167 H HN 0.578 nan 8.280 nan 0.000 0.531 168 D N 1.662 122.162 120.400 0.167 0.000 2.399 168 D HA 0.160 4.716 4.640 -0.141 0.000 0.241 168 D C -0.091 176.273 176.300 0.106 0.000 1.133 168 D CA -0.009 54.056 54.000 0.109 0.000 0.890 168 D CB 1.490 42.332 40.800 0.070 0.000 1.201 168 D HN 0.090 nan 8.370 nan 0.000 0.432 169 V N 3.271 123.231 119.914 0.076 0.000 2.483 169 V HA 0.194 4.230 4.120 -0.141 0.000 0.297 169 V C 0.079 176.191 176.094 0.029 0.000 1.027 169 V CA -1.028 61.309 62.300 0.062 0.000 0.855 169 V CB 1.681 33.545 31.823 0.068 0.000 0.995 169 V HN 0.398 nan 8.190 nan 0.000 0.424 170 N N 4.056 122.765 118.700 0.015 0.000 2.530 170 N HA 0.380 5.036 4.740 -0.141 0.000 0.273 170 N C -0.467 175.001 175.510 -0.071 0.000 1.173 170 N CA -0.056 52.941 53.050 -0.089 0.000 0.967 170 N CB 1.426 39.804 38.487 -0.181 0.000 1.109 170 N HN 0.729 nan 8.380 nan 0.000 0.453 171 M N 2.961 122.481 119.600 -0.133 0.000 2.125 171 M HA 0.336 4.732 4.480 -0.141 0.000 0.321 171 M C -1.727 174.528 176.300 -0.075 0.000 0.983 171 M CA -0.600 54.694 55.300 -0.010 0.000 0.934 171 M CB 0.642 33.270 32.600 0.046 0.000 1.542 171 M HN 0.391 nan 8.290 nan 0.000 0.424 172 Y N 2.876 123.260 120.300 0.141 0.000 2.487 172 Y HA 0.889 5.354 4.550 -0.143 0.000 0.337 172 Y C -0.091 176.016 175.900 0.344 0.000 1.076 172 Y CA -0.581 57.652 58.100 0.221 0.000 1.115 172 Y CB 2.225 40.803 38.460 0.197 0.000 1.235 172 Y HN 0.773 nan 8.280 nan 0.000 0.468 173 A N 2.239 125.401 122.820 0.570 0.000 2.594 173 A HA 0.856 5.092 4.320 -0.141 0.000 0.295 173 A C -1.599 176.087 177.584 0.170 0.000 1.071 173 A CA -0.888 51.392 52.037 0.404 0.000 0.685 173 A CB 2.093 21.200 19.000 0.179 0.000 1.285 173 A HN 0.780 nan 8.150 nan 0.000 0.405 174 R N 1.224 121.674 120.500 -0.082 0.000 2.564 174 R HA 0.706 4.961 4.340 -0.141 0.000 0.284 174 R C -1.990 174.292 176.300 -0.030 0.000 1.031 174 R CA -0.499 55.440 56.100 -0.268 0.000 0.904 174 R CB 1.239 30.999 30.300 -0.900 0.000 1.199 174 R HN 0.667 nan 8.270 nan 0.000 0.443 175 I N 6.361 126.922 120.570 -0.016 0.000 2.362 175 I HA 0.376 4.461 4.170 -0.141 0.000 0.289 175 I C -0.451 175.697 176.117 0.051 0.000 0.994 175 I CA -0.775 60.539 61.300 0.023 0.000 1.158 175 I CB 1.711 39.704 38.000 -0.012 0.000 1.315 175 I HN 0.516 nan 8.210 nan 0.000 0.451 176 I N 5.557 126.210 120.570 0.140 0.000 2.410 176 I HA 0.322 4.408 4.170 -0.141 0.000 0.286 176 I C -0.980 175.198 176.117 0.102 0.000 1.009 176 I CA -0.572 60.801 61.300 0.122 0.000 1.111 176 I CB 1.623 39.722 38.000 0.167 0.000 1.262 176 I HN 0.402 nan 8.210 nan 0.000 0.443 177 D N 5.620 126.048 120.400 0.046 0.000 2.308 177 D HA 0.566 5.121 4.640 -0.141 0.000 0.242 177 D C -0.114 176.199 176.300 0.022 0.000 1.059 177 D CA -0.083 53.934 54.000 0.029 0.000 0.830 177 D CB 2.530 43.335 40.800 0.008 0.000 1.161 177 D HN 0.568 nan 8.370 nan 0.000 0.494 178 A N 0.000 122.833 122.820 0.021 0.000 2.254 178 A HA 0.000 4.236 4.320 -0.141 0.000 0.244 178 A CA 0.000 52.042 52.037 0.009 0.000 0.836 178 A CB 0.000 19.003 19.000 0.005 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486