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 2xs3_1_A DATA FIRST_RESID 35 DATA SEQUENCE YVLQGSKWNK TTLKYYIYNS SSHLTTTERE NAIRSAFALW SDKSTLSFIQ DATA SEQUENCE VYNPNQADIK IKWEKGNHGD GYPFDGNTGI LAHAFYPPPA GGNYAGHLHF DATA SEQUENCE DDDENWSING SGIDLITVAA HEIGHLLGIE HSNVSSALMY PYYTGIKRQL DATA SEQUENCE DNDDCLAVWD LYGYPF 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 35 Y HA 0.000 nan 4.550 nan 0.000 0.201 35 Y C 0.000 175.945 175.900 0.075 0.000 1.272 35 Y CA 0.000 58.153 58.100 0.088 0.000 1.940 35 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 36 V N 3.525 123.495 119.914 0.092 0.000 2.638 36 V HA 0.539 4.664 4.120 0.008 0.000 0.306 36 V C -0.478 175.664 176.094 0.081 0.000 1.052 36 V CA -0.897 61.395 62.300 -0.015 0.000 0.885 36 V CB 1.785 33.609 31.823 0.001 0.000 0.999 36 V HN 0.802 nan 8.190 nan 0.000 0.424 37 L N 3.077 124.321 121.223 0.034 0.000 2.325 37 L HA 0.446 4.791 4.340 0.008 0.000 0.279 37 L C 1.406 178.231 176.870 -0.075 0.000 1.054 37 L CA -0.341 54.518 54.840 0.031 0.000 0.804 37 L CB 1.368 43.456 42.059 0.047 0.000 1.200 37 L HN 0.686 nan 8.230 nan 0.000 0.436 38 Q N 2.039 121.750 119.800 -0.148 0.000 2.079 38 Q HA -0.095 4.250 4.340 0.008 0.000 0.200 38 Q C 1.181 177.032 176.000 -0.249 0.000 0.974 38 Q CA 1.855 57.461 55.803 -0.328 0.000 0.840 38 Q CB 0.351 28.655 28.738 -0.723 0.000 0.898 38 Q HN 1.066 nan 8.270 nan 0.000 0.430 39 G N -0.636 108.056 108.800 -0.179 0.000 3.033 39 G HA2 -0.154 3.811 3.960 0.008 0.000 0.196 39 G HA3 -0.154 3.811 3.960 0.008 0.000 0.196 39 G C 0.090 174.912 174.900 -0.130 0.000 1.078 39 G CA 0.146 45.163 45.100 -0.139 0.000 0.805 39 G HN 0.304 nan 8.290 nan 0.000 0.472 40 S N 1.542 117.146 115.700 -0.160 0.000 2.585 40 S HA 0.663 5.138 4.470 0.008 0.000 0.277 40 S C -0.028 174.493 174.600 -0.131 0.000 1.241 40 S CA 0.328 58.441 58.200 -0.145 0.000 1.041 40 S CB 1.523 64.629 63.200 -0.158 0.000 0.987 40 S HN 0.877 nan 8.310 nan 0.000 0.512 41 K N 0.446 120.764 120.400 -0.136 0.000 2.555 41 K HA 0.364 4.689 4.320 0.008 0.000 0.279 41 K C -1.826 174.727 176.600 -0.079 0.000 0.986 41 K CA -1.050 55.198 56.287 -0.065 0.000 0.880 41 K CB 0.722 33.212 32.500 -0.017 0.000 1.474 41 K HN 0.498 nan 8.250 nan 0.000 0.433 42 W N 1.676 123.138 121.300 0.270 0.000 2.266 42 W HA 0.256 4.918 4.660 0.004 0.000 0.317 42 W C 0.765 177.406 176.519 0.203 0.000 1.310 42 W CA -0.458 57.003 57.345 0.193 0.000 1.207 42 W CB 0.481 30.016 29.460 0.124 0.000 1.199 42 W HN 0.555 nan 8.180 nan 0.000 0.544 43 N N 2.928 121.831 118.700 0.338 0.000 2.434 43 N HA -0.023 4.722 4.740 0.008 0.000 0.196 43 N C -0.237 175.386 175.510 0.188 0.000 1.183 43 N CA 0.387 53.568 53.050 0.219 0.000 0.849 43 N CB -0.043 38.528 38.487 0.141 0.000 0.992 43 N HN 0.540 nan 8.380 nan 0.000 0.460 44 K N -2.746 117.775 120.400 0.201 0.000 2.509 44 K HA 0.402 4.727 4.320 0.008 0.000 0.266 44 K C 0.067 176.663 176.600 -0.007 0.000 0.987 44 K CA -0.788 55.548 56.287 0.081 0.000 0.868 44 K CB 1.394 33.917 32.500 0.039 0.000 1.421 44 K HN -0.323 nan 8.250 nan 0.000 0.444 45 T N -0.210 114.294 114.554 -0.084 0.000 3.001 45 T HA 0.138 4.493 4.350 0.008 0.000 0.251 45 T C -0.334 174.193 174.700 -0.289 0.000 1.040 45 T CA 0.421 62.406 62.100 -0.191 0.000 0.985 45 T CB 0.145 68.946 68.868 -0.111 0.000 1.011 45 T HN 0.640 nan 8.240 nan 0.000 0.509 46 T N 2.681 117.095 114.554 -0.233 0.000 2.771 46 T HA 0.667 5.021 4.350 0.008 0.000 0.281 46 T C -0.903 173.629 174.700 -0.280 0.000 0.982 46 T CA -0.360 61.583 62.100 -0.261 0.000 0.978 46 T CB 1.159 69.925 68.868 -0.170 0.000 0.930 46 T HN 0.155 nan 8.240 nan 0.000 0.447 47 L N 3.423 124.442 121.223 -0.341 0.000 2.409 47 L HA 0.529 4.874 4.340 0.008 0.000 0.272 47 L C -0.047 176.704 176.870 -0.198 0.000 0.980 47 L CA -0.996 53.643 54.840 -0.334 0.000 0.826 47 L CB 2.106 43.895 42.059 -0.450 0.000 1.268 47 L HN 0.372 nan 8.230 nan 0.000 0.407 48 K N 2.672 122.958 120.400 -0.191 0.000 2.143 48 K HA 0.558 4.883 4.320 0.008 0.000 0.272 48 K C -1.295 175.250 176.600 -0.091 0.000 1.001 48 K CA -0.529 55.658 56.287 -0.166 0.000 0.915 48 K CB 1.483 33.888 32.500 -0.160 0.000 1.047 48 K HN 0.434 nan 8.250 nan 0.000 0.458 49 Y N -0.550 119.627 120.300 -0.206 0.000 2.545 49 Y HA 0.557 5.111 4.550 0.007 0.000 0.348 49 Y C -1.540 174.315 175.900 -0.075 0.000 1.002 49 Y CA -1.528 56.489 58.100 -0.137 0.000 1.039 49 Y CB 1.014 39.358 38.460 -0.193 0.000 1.271 49 Y HN 0.552 nan 8.280 nan 0.000 0.467 50 Y N 3.290 123.583 120.300 -0.011 0.000 2.425 50 Y HA 0.734 5.289 4.550 0.008 0.000 0.344 50 Y C -1.566 174.372 175.900 0.062 0.000 0.969 50 Y CA -1.753 56.271 58.100 -0.125 0.000 1.052 50 Y CB 1.497 39.836 38.460 -0.203 0.000 1.215 50 Y HN 0.728 nan 8.280 nan 0.000 0.451 51 I N 6.925 127.094 120.570 -0.669 0.000 2.339 51 I HA 0.239 4.414 4.170 0.008 0.000 0.290 51 I C -1.040 174.702 176.117 -0.626 0.000 0.994 51 I CA -0.847 60.267 61.300 -0.311 0.000 1.191 51 I CB 0.851 38.828 38.000 -0.038 0.000 1.343 51 I HN 0.564 nan 8.210 nan 0.000 0.458 52 Y N 4.020 124.258 120.300 -0.103 0.000 2.346 52 Y HA 0.080 4.634 4.550 0.008 0.000 0.330 52 Y C 0.808 176.763 175.900 0.091 0.000 1.178 52 Y CA 0.039 58.192 58.100 0.087 0.000 1.331 52 Y CB 0.292 38.920 38.460 0.281 0.000 1.253 52 Y HN 0.486 nan 8.280 nan 0.000 0.529 53 N N 1.516 120.344 118.700 0.214 0.000 3.245 53 N HA 0.103 4.848 4.740 0.008 0.000 0.296 53 N C -1.007 174.583 175.510 0.132 0.000 1.254 53 N CA -0.236 52.886 53.050 0.120 0.000 1.190 53 N CB 0.152 38.695 38.487 0.093 0.000 1.460 53 N HN 0.340 nan 8.380 nan 0.000 0.538 54 S N 0.551 116.332 115.700 0.136 0.000 2.422 54 S HA 0.163 4.638 4.470 0.008 0.000 0.298 54 S C 0.299 174.889 174.600 -0.016 0.000 1.118 54 S CA -0.676 57.587 58.200 0.105 0.000 1.083 54 S CB 1.053 64.371 63.200 0.196 0.000 0.971 54 S HN 0.259 nan 8.310 nan 0.000 0.478 55 S N 3.152 118.850 115.700 -0.003 0.000 3.517 55 S HA 0.107 4.582 4.470 0.008 0.000 0.284 55 S C 1.168 175.765 174.600 -0.005 0.000 1.260 55 S CA -0.437 57.743 58.200 -0.034 0.000 0.975 55 S CB 0.024 63.219 63.200 -0.008 0.000 1.540 55 S HN 0.665 nan 8.310 nan 0.000 0.506 56 S N 2.074 117.756 115.700 -0.030 0.000 2.315 56 S HA 0.012 4.487 4.470 0.008 0.000 0.211 56 S C 0.596 175.322 174.600 0.209 0.000 1.029 56 S CA 0.525 58.777 58.200 0.087 0.000 0.956 56 S CB -0.108 63.168 63.200 0.127 0.000 0.918 56 S HN 0.985 nan 8.310 nan 0.000 0.470 57 H N -1.450 117.574 119.070 -0.078 0.000 3.410 57 H HA 0.669 5.229 4.556 0.008 0.000 0.245 57 H C -1.122 174.162 175.328 -0.072 0.000 1.269 57 H CA -0.680 55.334 56.048 -0.057 0.000 1.402 57 H CB -0.497 29.250 29.762 -0.026 0.000 2.429 57 H HN 0.205 nan 8.280 nan 0.000 0.604 58 L N 0.876 122.010 121.223 -0.149 0.000 2.830 58 L HA 0.355 4.699 4.340 0.008 0.000 0.259 58 L C -0.632 176.118 176.870 -0.200 0.000 0.926 58 L CA -0.109 54.611 54.840 -0.200 0.000 0.993 58 L CB 2.113 44.009 42.059 -0.272 0.000 1.589 58 L HN 0.514 nan 8.230 nan 0.000 0.460 59 T N 1.669 116.136 114.554 -0.145 0.000 2.855 59 T HA 0.151 4.505 4.350 0.008 0.000 0.314 59 T C 1.116 175.722 174.700 -0.156 0.000 1.077 59 T CA 0.915 62.942 62.100 -0.122 0.000 1.095 59 T CB 0.807 69.627 68.868 -0.079 0.000 0.987 59 T HN 0.812 nan 8.240 nan 0.000 0.546 60 T N 2.848 117.328 114.554 -0.123 0.000 2.867 60 T HA -0.055 4.300 4.350 0.008 0.000 0.268 60 T C 2.034 176.684 174.700 -0.084 0.000 1.057 60 T CA 1.848 63.877 62.100 -0.119 0.000 1.136 60 T CB -0.373 68.452 68.868 -0.071 0.000 0.874 60 T HN 0.764 nan 8.240 nan 0.000 0.466 61 T N 1.676 116.193 114.554 -0.060 0.000 2.770 61 T HA -0.045 4.310 4.350 0.008 0.000 0.263 61 T C 1.890 176.567 174.700 -0.040 0.000 1.039 61 T CA 1.087 63.167 62.100 -0.034 0.000 1.142 61 T CB -0.207 68.646 68.868 -0.024 0.000 0.868 61 T HN 0.497 nan 8.240 nan 0.000 0.435 62 E N 0.670 120.833 120.200 -0.061 0.000 2.077 62 E HA -0.131 4.224 4.350 0.008 0.000 0.193 62 E C 2.461 179.011 176.600 -0.084 0.000 0.989 62 E CA 0.886 57.248 56.400 -0.063 0.000 0.800 62 E CB -0.079 29.577 29.700 -0.073 0.000 0.746 62 E HN 0.194 nan 8.360 nan 0.000 0.452 63 R N 1.150 121.565 120.500 -0.143 0.000 2.080 63 R HA -0.190 4.155 4.340 0.008 0.000 0.236 63 R C 2.282 178.545 176.300 -0.062 0.000 1.137 63 R CA 2.045 58.032 56.100 -0.189 0.000 0.943 63 R CB -0.113 29.962 30.300 -0.375 0.000 0.846 63 R HN 0.330 nan 8.270 nan 0.000 0.431 64 E N -0.730 119.456 120.200 -0.023 0.000 2.152 64 E HA -0.147 4.208 4.350 0.008 0.000 0.192 64 E C 1.285 177.926 176.600 0.068 0.000 0.983 64 E CA 1.047 57.481 56.400 0.056 0.000 0.818 64 E CB -0.240 29.505 29.700 0.075 0.000 0.758 64 E HN 0.247 nan 8.360 nan 0.000 0.467 65 N N 1.725 120.445 118.700 0.033 0.000 2.166 65 N HA -0.115 4.630 4.740 0.008 0.000 0.186 65 N C 1.814 177.340 175.510 0.026 0.000 1.019 65 N CA 1.720 54.791 53.050 0.036 0.000 0.856 65 N CB -0.425 38.072 38.487 0.017 0.000 0.993 65 N HN 0.381 nan 8.380 nan 0.000 0.426 66 A N 0.906 123.723 122.820 -0.004 0.000 1.898 66 A HA -0.057 4.268 4.320 0.008 0.000 0.216 66 A C 2.006 179.568 177.584 -0.037 0.000 1.181 66 A CA 0.859 52.882 52.037 -0.024 0.000 0.620 66 A CB -0.356 18.611 19.000 -0.056 0.000 0.819 66 A HN 0.086 nan 8.150 nan 0.000 0.442 67 I N -0.130 120.424 120.570 -0.026 0.000 2.179 67 I HA -0.168 4.007 4.170 0.008 0.000 0.242 67 I C 2.491 178.599 176.117 -0.015 0.000 1.088 67 I CA 1.329 62.586 61.300 -0.072 0.000 1.357 67 I CB -1.447 36.563 38.000 0.016 0.000 1.051 67 I HN 0.320 nan 8.210 nan 0.000 0.409 68 R N 0.312 120.885 120.500 0.123 0.000 2.105 68 R HA -0.135 4.210 4.340 0.008 0.000 0.239 68 R C 2.470 178.852 176.300 0.137 0.000 1.135 68 R CA 1.768 57.988 56.100 0.200 0.000 0.967 68 R CB -0.216 30.200 30.300 0.193 0.000 0.861 68 R HN 0.304 nan 8.270 nan 0.000 0.442 69 S N 0.351 116.091 115.700 0.067 0.000 2.383 69 S HA -0.105 4.370 4.470 0.008 0.000 0.227 69 S C 1.999 176.612 174.600 0.021 0.000 1.026 69 S CA 1.076 59.305 58.200 0.047 0.000 0.981 69 S CB -0.085 63.129 63.200 0.024 0.000 0.818 69 S HN 0.477 nan 8.310 nan 0.000 0.472 70 A N 1.219 124.014 122.820 -0.043 0.000 1.877 70 A HA -0.034 4.291 4.320 0.008 0.000 0.216 70 A C 1.813 179.363 177.584 -0.055 0.000 1.186 70 A CA 1.339 53.317 52.037 -0.099 0.000 0.620 70 A CB -0.968 17.902 19.000 -0.218 0.000 0.822 70 A HN 0.434 nan 8.150 nan 0.000 0.443 71 F N 0.349 120.232 119.950 -0.111 0.000 2.202 71 F HA -0.126 4.406 4.527 0.008 0.000 0.301 71 F C 2.755 178.619 175.800 0.107 0.000 1.082 71 F CA 0.750 58.612 58.000 -0.231 0.000 1.313 71 F CB -0.627 38.076 39.000 -0.496 0.000 1.024 71 F HN 0.266 nan 8.300 nan 0.000 0.495 72 A N 0.149 123.134 122.820 0.274 0.000 1.933 72 A HA -0.139 4.185 4.320 0.008 0.000 0.218 72 A C 2.275 179.961 177.584 0.170 0.000 1.175 72 A CA 1.374 53.547 52.037 0.227 0.000 0.628 72 A CB -1.058 18.032 19.000 0.149 0.000 0.814 72 A HN 0.389 nan 8.150 nan 0.000 0.444 73 L N -2.501 118.766 121.223 0.073 0.000 2.042 73 L HA -0.259 4.086 4.340 0.008 0.000 0.210 73 L C 2.649 179.476 176.870 -0.072 0.000 1.076 73 L CA 1.693 56.486 54.840 -0.078 0.000 0.749 73 L CB -0.638 41.260 42.059 -0.268 0.000 0.893 73 L HN 0.623 nan 8.230 nan 0.000 0.432 74 W N -0.500 120.878 121.300 0.129 0.000 2.408 74 W HA -0.099 4.566 4.660 0.009 0.000 0.311 74 W C 2.917 179.576 176.519 0.232 0.000 1.190 74 W CA 0.912 58.369 57.345 0.187 0.000 1.321 74 W CB -0.762 28.849 29.460 0.253 0.000 1.143 74 W HN -0.073 nan 8.180 nan 0.000 0.501 75 S N 0.631 116.662 115.700 0.553 0.000 2.401 75 S HA -0.298 4.177 4.470 0.008 0.000 0.236 75 S C 1.355 176.070 174.600 0.190 0.000 1.058 75 S CA 2.151 60.538 58.200 0.311 0.000 1.151 75 S CB -0.799 62.588 63.200 0.311 0.000 1.049 75 S HN 0.253 nan 8.310 nan 0.000 0.432 76 D N 0.489 121.003 120.400 0.189 0.000 2.228 76 D HA -0.076 4.569 4.640 0.008 0.000 0.203 76 D C 1.201 177.647 176.300 0.244 0.000 0.988 76 D CA 1.003 55.112 54.000 0.182 0.000 0.864 76 D CB -0.016 40.873 40.800 0.148 0.000 0.928 76 D HN 0.335 nan 8.370 nan 0.000 0.469 77 K N 0.069 120.595 120.400 0.211 0.000 2.506 77 K HA 0.172 4.497 4.320 0.008 0.000 0.204 77 K C 0.261 176.980 176.600 0.199 0.000 1.045 77 K CA -0.075 56.366 56.287 0.258 0.000 1.074 77 K CB 1.222 33.837 32.500 0.190 0.000 0.842 77 K HN 0.106 nan 8.250 nan 0.000 0.514 78 S N -1.257 114.503 115.700 0.100 0.000 2.671 78 S HA 0.242 4.717 4.470 0.008 0.000 0.277 78 S C 0.756 175.331 174.600 -0.041 0.000 1.165 78 S CA -0.470 57.796 58.200 0.109 0.000 0.822 78 S CB 1.347 64.676 63.200 0.215 0.000 1.150 78 S HN 0.062 nan 8.310 nan 0.000 0.479 79 T N -0.341 114.197 114.554 -0.027 0.000 3.160 79 T HA 0.286 4.641 4.350 0.008 0.000 0.257 79 T C 0.552 175.165 174.700 -0.146 0.000 1.147 79 T CA 0.041 62.092 62.100 -0.081 0.000 1.064 79 T CB -0.866 67.987 68.868 -0.026 0.000 0.949 79 T HN 0.475 nan 8.240 nan 0.000 0.526 80 L N 1.436 122.536 121.223 -0.204 0.000 2.399 80 L HA 0.516 4.861 4.340 0.008 0.000 0.266 80 L C 0.068 176.628 176.870 -0.517 0.000 1.114 80 L CA -0.613 53.953 54.840 -0.457 0.000 0.804 80 L CB 1.293 42.983 42.059 -0.615 0.000 1.146 80 L HN 0.074 nan 8.230 nan 0.000 0.451 81 S N 1.476 116.771 115.700 -0.675 0.000 2.557 81 S HA 0.652 5.127 4.470 0.008 0.000 0.291 81 S C -1.075 173.132 174.600 -0.654 0.000 1.116 81 S CA -0.491 57.412 58.200 -0.496 0.000 0.992 81 S CB 1.150 64.197 63.200 -0.255 0.000 1.028 81 S HN 0.225 nan 8.310 nan 0.000 0.484 82 F N 3.433 123.308 119.950 -0.126 0.000 2.449 82 F HA 0.607 5.140 4.527 0.010 0.000 0.342 82 F C 0.197 175.950 175.800 -0.079 0.000 1.127 82 F CA -1.009 56.862 58.000 -0.214 0.000 0.975 82 F CB 1.057 39.752 39.000 -0.508 0.000 1.146 82 F HN 0.458 nan 8.300 nan 0.000 0.444 83 I N 0.303 120.882 120.570 0.016 0.000 2.509 83 I HA 0.566 4.741 4.170 0.008 0.000 0.293 83 I C -0.965 174.832 176.117 -0.533 0.000 1.020 83 I CA -0.932 60.284 61.300 -0.140 0.000 1.088 83 I CB 2.074 39.995 38.000 -0.131 0.000 1.267 83 I HN 0.575 nan 8.210 nan 0.000 0.430 84 Q N 5.143 124.545 119.800 -0.663 0.000 2.294 84 Q HA 0.517 4.862 4.340 0.008 0.000 0.257 84 Q C -0.692 174.879 176.000 -0.715 0.000 0.955 84 Q CA -0.709 54.450 55.803 -1.074 0.000 0.936 84 Q CB 1.621 29.851 28.738 -0.847 0.000 1.188 84 Q HN 0.738 nan 8.270 nan 0.000 0.420 85 V N 1.746 121.246 119.914 -0.691 0.000 3.093 85 V HA 0.427 4.552 4.120 0.008 0.000 0.320 85 V C -0.703 175.042 176.094 -0.582 0.000 1.093 85 V CA -0.390 61.639 62.300 -0.452 0.000 1.016 85 V CB 1.156 32.853 31.823 -0.210 0.000 1.096 85 V HN 0.876 nan 8.190 nan 0.000 0.452 86 Y N 0.306 120.640 120.300 0.056 0.000 2.641 86 Y HA 0.463 5.018 4.550 0.009 0.000 0.248 86 Y C 0.671 176.602 175.900 0.051 0.000 1.170 86 Y CA -0.413 57.789 58.100 0.171 0.000 1.201 86 Y CB 0.480 38.981 38.460 0.068 0.000 1.232 86 Y HN 0.749 nan 8.280 nan 0.000 0.537 87 N N 1.587 120.257 118.700 -0.051 0.000 2.442 87 N HA 0.229 4.974 4.740 0.008 0.000 0.274 87 N C -2.333 172.902 175.510 -0.458 0.000 1.002 87 N CA -2.632 50.270 53.050 -0.245 0.000 0.910 87 N CB 2.224 40.648 38.487 -0.106 0.000 1.244 87 N HN -0.161 nan 8.380 nan 0.000 0.492 88 P HA -0.034 nan 4.420 nan 0.000 0.223 88 P C 0.064 177.210 177.300 -0.257 0.000 1.151 88 P CA 1.086 63.751 63.100 -0.725 0.000 0.787 88 P CB 0.302 31.540 31.700 -0.771 0.000 0.788 89 N N -0.456 118.133 118.700 -0.185 0.000 2.515 89 N HA -0.040 4.705 4.740 0.008 0.000 0.185 89 N C 1.638 177.110 175.510 -0.063 0.000 1.109 89 N CA 0.310 53.312 53.050 -0.081 0.000 0.903 89 N CB -0.230 38.222 38.487 -0.058 0.000 0.969 89 N HN 0.315 nan 8.380 nan 0.000 0.450 90 Q N -0.042 119.705 119.800 -0.089 0.000 2.319 90 Q HA 0.271 4.616 4.340 0.008 0.000 0.209 90 Q C -0.115 175.847 176.000 -0.064 0.000 0.884 90 Q CA -0.226 55.537 55.803 -0.067 0.000 0.938 90 Q CB 0.739 29.434 28.738 -0.071 0.000 1.098 90 Q HN 0.258 nan 8.270 nan 0.000 0.517 91 A N 0.783 123.565 122.820 -0.062 0.000 2.331 91 A HA 0.128 4.452 4.320 0.008 0.000 0.283 91 A C 0.128 177.703 177.584 -0.015 0.000 1.142 91 A CA -0.482 51.529 52.037 -0.043 0.000 0.812 91 A CB 0.511 19.515 19.000 0.007 0.000 1.074 91 A HN 0.080 nan 8.150 nan 0.000 0.497 92 D N 1.167 121.531 120.400 -0.061 0.000 2.162 92 D HA 0.034 4.679 4.640 0.008 0.000 0.203 92 D C 0.219 176.526 176.300 0.012 0.000 0.967 92 D CA 1.483 55.440 54.000 -0.071 0.000 0.840 92 D CB 0.198 40.764 40.800 -0.390 0.000 0.972 92 D HN 0.548 nan 8.370 nan 0.000 0.482 93 I N 1.175 121.744 120.570 -0.002 0.000 2.433 93 I HA 0.210 4.385 4.170 0.008 0.000 0.292 93 I C -0.252 175.934 176.117 0.115 0.000 1.001 93 I CA -0.629 60.722 61.300 0.086 0.000 1.119 93 I CB 1.898 39.963 38.000 0.108 0.000 1.289 93 I HN -0.409 nan 8.210 nan 0.000 0.438 94 K N 7.526 127.949 120.400 0.039 0.000 2.345 94 K HA 0.690 5.015 4.320 0.008 0.000 0.255 94 K C -1.138 175.561 176.600 0.166 0.000 0.934 94 K CA -0.666 55.688 56.287 0.113 0.000 0.801 94 K CB 2.745 35.209 32.500 -0.060 0.000 1.137 94 K HN 0.475 nan 8.250 nan 0.000 0.424 95 I N 3.651 124.412 120.570 0.317 0.000 2.436 95 I HA 0.342 4.517 4.170 0.008 0.000 0.289 95 I C -0.277 176.076 176.117 0.393 0.000 1.010 95 I CA -0.696 60.762 61.300 0.262 0.000 1.098 95 I CB 1.571 39.702 38.000 0.218 0.000 1.266 95 I HN 0.604 nan 8.210 nan 0.000 0.434 96 K N 4.528 125.096 120.400 0.280 0.000 2.522 96 K HA 0.476 4.801 4.320 0.008 0.000 0.275 96 K C -1.875 174.793 176.600 0.114 0.000 1.006 96 K CA -0.940 55.537 56.287 0.318 0.000 0.890 96 K CB 2.307 34.918 32.500 0.184 0.000 1.475 96 K HN 0.417 nan 8.250 nan 0.000 0.441 97 W N 1.658 123.038 121.300 0.134 0.000 2.349 97 W HA 0.296 4.961 4.660 0.009 0.000 0.309 97 W C -0.388 176.150 176.519 0.033 0.000 1.083 97 W CA -0.214 57.188 57.345 0.095 0.000 1.224 97 W CB 1.743 31.239 29.460 0.059 0.000 1.256 97 W HN 0.514 nan 8.180 nan 0.000 0.461 98 E N 2.352 122.614 120.200 0.104 0.000 2.277 98 E HA 0.419 4.774 4.350 0.008 0.000 0.266 98 E C -0.933 175.751 176.600 0.140 0.000 0.901 98 E CA -1.016 55.376 56.400 -0.014 0.000 0.782 98 E CB 3.087 32.459 29.700 -0.547 0.000 1.228 98 E HN 0.264 nan 8.360 nan 0.000 0.424 99 K N 0.356 120.860 120.400 0.174 0.000 2.292 99 K HA 0.529 4.854 4.320 0.008 0.000 0.257 99 K C 0.408 177.202 176.600 0.324 0.000 0.940 99 K CA -0.109 56.324 56.287 0.243 0.000 0.811 99 K CB 1.867 34.464 32.500 0.162 0.000 1.120 99 K HN 0.745 nan 8.250 nan 0.000 0.428 100 G N 3.185 112.233 108.800 0.413 0.000 2.614 100 G HA2 -0.400 3.565 3.960 0.008 0.000 0.303 100 G HA3 -0.400 3.565 3.960 0.008 0.000 0.303 100 G C -0.155 174.950 174.900 0.343 0.000 1.270 100 G CA 0.030 45.332 45.100 0.338 0.000 0.988 100 G HN 0.823 nan 8.290 nan 0.000 0.551 101 N N 1.864 120.671 118.700 0.178 0.000 2.427 101 N HA 0.070 4.815 4.740 0.008 0.000 0.269 101 N C 1.100 176.678 175.510 0.113 0.000 1.235 101 N CA 0.469 53.558 53.050 0.066 0.000 0.934 101 N CB -0.044 38.450 38.487 0.012 0.000 1.121 101 N HN 0.803 nan 8.380 nan 0.000 0.480 102 H N 2.809 121.872 119.070 -0.013 0.000 2.784 102 H HA 0.246 4.807 4.556 0.008 0.000 0.273 102 H C 1.113 176.431 175.328 -0.016 0.000 1.112 102 H CA 0.369 56.410 56.048 -0.012 0.000 1.162 102 H CB 0.463 30.203 29.762 -0.037 0.000 1.586 102 H HN 0.779 nan 8.280 nan 0.000 0.548 103 G N 2.501 111.184 108.800 -0.196 0.000 2.179 103 G HA2 -0.293 3.672 3.960 0.008 0.000 0.220 103 G HA3 -0.293 3.672 3.960 0.008 0.000 0.220 103 G C 0.543 175.373 174.900 -0.116 0.000 0.990 103 G CA 0.341 45.382 45.100 -0.099 0.000 0.646 103 G HN 0.559 nan 8.290 nan 0.000 0.517 104 D N -0.022 120.208 120.400 -0.283 0.000 2.369 104 D HA 0.396 5.041 4.640 0.008 0.000 0.211 104 D C 1.782 177.916 176.300 -0.277 0.000 1.077 104 D CA 0.717 54.518 54.000 -0.331 0.000 0.842 104 D CB -0.384 40.127 40.800 -0.482 0.000 0.947 104 D HN 1.561 nan 8.370 nan 0.000 0.509 105 G N -0.142 108.456 108.800 -0.336 0.000 2.176 105 G HA2 -0.283 3.682 3.960 0.008 0.000 0.253 105 G HA3 -0.283 3.682 3.960 0.008 0.000 0.253 105 G C -0.355 174.079 174.900 -0.777 0.000 0.979 105 G CA 0.184 45.005 45.100 -0.465 0.000 0.641 105 G HN 0.380 nan 8.290 nan 0.000 0.530 106 Y N 1.482 121.539 120.300 -0.405 0.000 2.748 106 Y HA 0.442 4.997 4.550 0.008 0.000 0.359 106 Y C -1.893 173.747 175.900 -0.433 0.000 1.030 106 Y CA -2.006 55.820 58.100 -0.456 0.000 1.169 106 Y CB 1.576 39.597 38.460 -0.732 0.000 1.127 106 Y HN 0.098 nan 8.280 nan 0.000 0.644 107 P HA 0.174 nan 4.420 nan 0.000 0.277 107 P C -0.778 176.478 177.300 -0.073 0.000 1.271 107 P CA -0.295 62.713 63.100 -0.154 0.000 0.795 107 P CB 1.182 32.836 31.700 -0.077 0.000 1.101 108 F N 0.813 120.914 119.950 0.251 0.000 2.405 108 F HA 0.144 4.676 4.527 0.008 0.000 0.355 108 F C 1.489 177.356 175.800 0.112 0.000 1.121 108 F CA -0.408 57.704 58.000 0.187 0.000 1.112 108 F CB 0.438 39.541 39.000 0.172 0.000 1.126 108 F HN 0.266 nan 8.300 nan 0.000 0.481 109 D N 0.508 121.076 120.400 0.279 0.000 2.349 109 D HA 0.257 4.902 4.640 0.008 0.000 0.224 109 D C 1.134 177.506 176.300 0.120 0.000 1.029 109 D CA 0.835 54.928 54.000 0.154 0.000 0.879 109 D CB 0.332 41.197 40.800 0.109 0.000 0.906 109 D HN 0.664 nan 8.370 nan 0.000 0.528 110 G N 0.417 109.298 108.800 0.135 0.000 2.251 110 G HA2 -0.059 3.906 3.960 0.008 0.000 0.058 110 G HA3 -0.059 3.906 3.960 0.008 0.000 0.058 110 G C -1.438 173.478 174.900 0.027 0.000 0.922 110 G CA -0.350 44.795 45.100 0.075 0.000 1.133 110 G HN 0.358 nan 8.290 nan 0.000 0.410 111 N N 0.938 119.634 118.700 -0.006 0.000 2.569 111 N HA 0.507 5.252 4.740 0.008 0.000 0.254 111 N C 0.036 175.505 175.510 -0.068 0.000 1.004 111 N CA 0.889 53.907 53.050 -0.052 0.000 0.904 111 N CB 0.760 39.219 38.487 -0.046 0.000 1.165 111 N HN 1.161 nan 8.380 nan 0.000 0.513 112 T N 0.333 114.821 114.554 -0.110 0.000 5.218 112 T HA -0.105 4.249 4.350 0.008 0.000 0.272 112 T C 0.798 175.460 174.700 -0.063 0.000 2.065 112 T CA 0.990 63.016 62.100 -0.123 0.000 3.543 112 T CB -1.722 67.078 68.868 -0.112 0.000 0.904 112 T HN 0.642 nan 8.240 nan 0.000 1.054 113 G N 0.551 109.336 108.800 -0.024 0.000 2.568 113 G HA2 0.549 4.514 3.960 0.008 0.000 0.212 113 G HA3 0.549 4.514 3.960 0.008 0.000 0.212 113 G C 0.260 175.177 174.900 0.029 0.000 1.821 113 G CA -0.249 44.861 45.100 0.017 0.000 0.904 113 G HN 0.499 nan 8.290 nan 0.000 0.566 114 I N 1.769 122.397 120.570 0.097 0.000 2.396 114 I HA 0.334 4.509 4.170 0.008 0.000 0.292 114 I C 0.820 177.022 176.117 0.143 0.000 0.999 114 I CA -0.080 61.307 61.300 0.145 0.000 1.310 114 I CB 1.584 39.728 38.000 0.240 0.000 1.404 114 I HN 0.202 nan 8.210 nan 0.000 0.496 115 L N 4.747 126.033 121.223 0.104 0.000 2.388 115 L HA 0.406 4.751 4.340 0.008 0.000 0.209 115 L C 0.648 177.630 176.870 0.186 0.000 1.061 115 L CA 0.349 55.239 54.840 0.083 0.000 0.834 115 L CB 0.086 42.181 42.059 0.060 0.000 1.029 115 L HN 0.722 nan 8.230 nan 0.000 0.473 116 A N -0.748 122.170 122.820 0.164 0.000 2.605 116 A HA 0.598 4.923 4.320 0.008 0.000 0.294 116 A C -1.534 176.044 177.584 -0.010 0.000 1.062 116 A CA -0.577 51.437 52.037 -0.037 0.000 0.682 116 A CB 0.878 19.724 19.000 -0.256 0.000 1.278 116 A HN 0.278 nan 8.150 nan 0.000 0.410 117 H N -0.026 119.024 119.070 -0.032 0.000 2.806 117 H HA 0.862 5.423 4.556 0.008 0.000 0.367 117 H C -0.677 174.454 175.328 -0.328 0.000 1.136 117 H CA -0.481 55.443 56.048 -0.207 0.000 1.178 117 H CB 1.882 31.459 29.762 -0.309 0.000 1.718 117 H HN 1.107 nan 8.280 nan 0.000 0.540 118 A N 3.008 125.679 122.820 -0.250 0.000 2.374 118 A HA 0.607 4.932 4.320 0.008 0.000 0.317 118 A C -1.327 175.995 177.584 -0.438 0.000 1.094 118 A CA -0.745 51.150 52.037 -0.237 0.000 0.765 118 A CB 1.103 20.000 19.000 -0.172 0.000 1.268 118 A HN 0.520 nan 8.150 nan 0.000 0.438 119 F N 0.478 120.284 119.950 -0.239 0.000 2.377 119 F HA 0.503 5.034 4.527 0.007 0.000 0.328 119 F C 0.117 175.796 175.800 -0.202 0.000 1.094 119 F CA -0.004 57.850 58.000 -0.243 0.000 1.093 119 F CB 0.842 39.798 39.000 -0.073 0.000 1.214 119 F HN 0.542 nan 8.300 nan 0.000 0.518 120 Y N 1.690 122.034 120.300 0.075 0.000 2.295 120 Y HA 0.275 4.830 4.550 0.008 0.000 0.331 120 Y C -1.893 173.969 175.900 -0.063 0.000 1.311 120 Y CA -2.185 55.907 58.100 -0.013 0.000 1.430 120 Y CB -0.140 38.271 38.460 -0.082 0.000 1.339 120 Y HN 0.297 nan 8.280 nan 0.000 0.552 121 P HA 0.116 nan 4.420 nan 0.000 0.273 121 P C -2.638 174.438 177.300 -0.373 0.000 1.250 121 P CA -1.304 61.467 63.100 -0.548 0.000 0.793 121 P CB -0.150 30.974 31.700 -0.959 0.000 1.011 122 P HA 0.083 nan 4.420 nan 0.000 0.269 122 P C -1.725 175.461 177.300 -0.191 0.000 1.209 122 P CA -1.127 61.832 63.100 -0.235 0.000 0.776 122 P CB -0.580 31.004 31.700 -0.192 0.000 0.876 123 P HA -0.053 nan 4.420 nan 0.000 0.227 123 P C 1.086 178.360 177.300 -0.043 0.000 1.161 123 P CA 0.780 63.839 63.100 -0.068 0.000 0.788 123 P CB -0.161 31.509 31.700 -0.050 0.000 0.822 124 A N 1.135 123.925 122.820 -0.049 0.000 1.948 124 A HA -0.120 4.205 4.320 0.008 0.000 0.220 124 A C 2.553 180.182 177.584 0.075 0.000 1.177 124 A CA 2.098 54.132 52.037 -0.005 0.000 0.636 124 A CB -1.965 17.008 19.000 -0.046 0.000 0.815 124 A HN 0.301 nan 8.150 nan 0.000 0.449 125 G N -1.290 107.554 108.800 0.074 0.000 2.448 125 G HA2 0.284 4.249 3.960 0.008 0.000 0.219 125 G HA3 0.284 4.249 3.960 0.008 0.000 0.219 125 G C 1.338 176.315 174.900 0.129 0.000 1.127 125 G CA 1.024 46.215 45.100 0.151 0.000 0.766 125 G HN 1.700 nan 8.290 nan 0.000 0.552 126 G N 0.461 109.294 108.800 0.055 0.000 2.569 126 G HA2 -0.353 3.612 3.960 0.008 0.000 0.259 126 G HA3 -0.353 3.612 3.960 0.008 0.000 0.259 126 G C 0.893 175.773 174.900 -0.034 0.000 1.263 126 G CA 0.331 45.446 45.100 0.025 0.000 0.928 126 G HN 0.295 nan 8.290 nan 0.000 0.572 127 N N -0.792 117.847 118.700 -0.100 0.000 2.258 127 N HA -0.098 4.647 4.740 0.008 0.000 0.187 127 N C 1.668 176.918 175.510 -0.434 0.000 1.012 127 N CA 1.912 54.806 53.050 -0.259 0.000 0.870 127 N CB -0.239 38.028 38.487 -0.367 0.000 0.977 127 N HN 0.570 nan 8.380 nan 0.000 0.434 128 Y N 0.473 120.549 120.300 -0.374 0.000 2.493 128 Y HA 0.388 4.943 4.550 0.008 0.000 0.275 128 Y C 0.939 176.683 175.900 -0.260 0.000 1.183 128 Y CA -0.667 57.005 58.100 -0.713 0.000 1.258 128 Y CB -0.094 37.402 38.460 -1.607 0.000 1.108 128 Y HN -0.102 nan 8.280 nan 0.000 0.521 129 A N 0.452 123.323 122.820 0.085 0.000 2.584 129 A HA 0.327 4.651 4.320 0.008 0.000 0.239 129 A C 1.692 179.506 177.584 0.383 0.000 1.043 129 A CA 1.149 53.300 52.037 0.190 0.000 0.756 129 A CB -0.727 18.307 19.000 0.058 0.000 0.963 129 A HN 0.978 nan 8.150 nan 0.000 0.511 130 G N 1.339 110.413 108.800 0.456 0.000 2.205 130 G HA2 -0.226 3.739 3.960 0.008 0.000 0.261 130 G HA3 -0.226 3.739 3.960 0.008 0.000 0.261 130 G C 0.257 175.341 174.900 0.307 0.000 0.980 130 G CA 0.524 45.927 45.100 0.505 0.000 0.632 130 G HN 1.089 nan 8.290 nan 0.000 0.533 131 H N -0.245 118.932 119.070 0.178 0.000 2.722 131 H HA 0.468 5.028 4.556 0.007 0.000 0.328 131 H C -0.142 175.184 175.328 -0.003 0.000 1.067 131 H CA 0.110 56.203 56.048 0.074 0.000 1.447 131 H CB 1.579 31.311 29.762 -0.050 0.000 1.469 131 H HN 0.213 nan 8.280 nan 0.000 0.544 132 L N 4.964 126.167 121.223 -0.033 0.000 2.333 132 L HA 0.303 4.647 4.340 0.008 0.000 0.280 132 L C -0.845 175.866 176.870 -0.265 0.000 1.004 132 L CA -0.621 54.089 54.840 -0.217 0.000 0.820 132 L CB 1.022 42.928 42.059 -0.255 0.000 1.247 132 L HN 0.719 nan 8.230 nan 0.000 0.416 133 H N 4.557 123.409 119.070 -0.363 0.000 2.589 133 H HA 0.381 4.942 4.556 0.009 0.000 0.335 133 H C -1.211 173.694 175.328 -0.705 0.000 1.019 133 H CA -0.615 55.191 56.048 -0.402 0.000 1.213 133 H CB 1.642 31.281 29.762 -0.206 0.000 1.472 133 H HN 0.387 nan 8.280 nan 0.000 0.508 134 F N 1.057 120.684 119.950 -0.538 0.000 2.425 134 F HA 0.079 4.611 4.527 0.008 0.000 0.331 134 F C 0.720 176.236 175.800 -0.474 0.000 1.085 134 F CA -0.858 56.726 58.000 -0.694 0.000 1.028 134 F CB 0.937 38.960 39.000 -1.628 0.000 1.177 134 F HN 0.521 nan 8.300 nan 0.000 0.487 135 D N 1.789 121.953 120.400 -0.394 0.000 2.346 135 D HA 0.088 4.733 4.640 0.008 0.000 0.260 135 D C 0.702 177.114 176.300 0.187 0.000 1.252 135 D CA 0.325 53.875 54.000 -0.750 0.000 0.895 135 D CB 0.749 40.873 40.800 -1.126 0.000 1.097 135 D HN 0.794 nan 8.370 nan 0.000 0.489 136 D N 3.070 123.628 120.400 0.265 0.000 2.332 136 D HA -0.048 4.597 4.640 0.008 0.000 0.244 136 D C 0.634 177.115 176.300 0.302 0.000 1.136 136 D CA 0.134 54.413 54.000 0.465 0.000 0.884 136 D CB -0.016 nan 40.800 nan 0.000 0.906 136 D HN 0.350 nan 8.370 nan 0.000 0.520 137 D N -0.795 119.708 120.400 0.172 0.000 2.469 137 D HA 0.140 4.785 4.640 0.008 0.000 0.213 137 D C 0.176 176.498 176.300 0.037 0.000 1.135 137 D CA 0.026 54.074 54.000 0.080 0.000 0.834 137 D CB 0.753 41.566 40.800 0.022 0.000 1.009 137 D HN 0.510 nan 8.370 nan 0.000 0.507 138 E N 0.439 120.620 120.200 -0.032 0.000 2.280 138 E HA 0.224 4.579 4.350 0.008 0.000 0.264 138 E C -0.189 176.160 176.600 -0.418 0.000 1.064 138 E CA -0.504 55.701 56.400 -0.326 0.000 0.900 138 E CB 0.876 30.181 29.700 -0.657 0.000 1.123 138 E HN -0.190 nan 8.360 nan 0.000 0.418 139 N N 1.742 120.151 118.700 -0.486 0.000 2.558 139 N HA 0.143 4.887 4.740 0.008 0.000 0.233 139 N C -1.809 173.429 175.510 -0.454 0.000 1.038 139 N CA -0.372 52.464 53.050 -0.356 0.000 0.934 139 N CB 0.270 38.667 38.487 -0.150 0.000 1.175 139 N HN 0.286 nan 8.380 nan 0.000 0.512 140 W N 2.666 123.869 121.300 -0.162 0.000 2.315 140 W HA 0.376 5.042 4.660 0.009 0.000 0.316 140 W C 0.495 176.933 176.519 -0.134 0.000 1.211 140 W CA -0.592 56.681 57.345 -0.121 0.000 1.201 140 W CB 0.917 30.316 29.460 -0.102 0.000 1.184 140 W HN 0.387 nan 8.180 nan 0.000 0.544 141 S N 1.612 117.407 115.700 0.159 0.000 2.632 141 S HA 0.619 5.094 4.470 0.008 0.000 0.289 141 S C -0.225 174.424 174.600 0.082 0.000 1.115 141 S CA -0.905 57.337 58.200 0.070 0.000 0.889 141 S CB 1.510 64.731 63.200 0.034 0.000 1.116 141 S HN 0.505 nan 8.310 nan 0.000 0.486 142 I N 0.332 120.925 120.570 0.039 0.000 4.181 142 I HA 0.113 4.288 4.170 0.008 0.000 0.331 142 I C 0.368 176.503 176.117 0.030 0.000 1.312 142 I CA -0.379 60.941 61.300 0.034 0.000 1.146 142 I CB -0.385 37.622 38.000 0.011 0.000 1.074 142 I HN 0.575 nan 8.210 nan 0.000 0.402 143 N N 1.987 120.702 118.700 0.024 0.000 2.332 143 N HA 0.080 4.824 4.740 0.008 0.000 0.282 143 N C 1.085 176.619 175.510 0.039 0.000 1.288 143 N CA 0.102 53.166 53.050 0.023 0.000 0.949 143 N CB -0.104 38.391 38.487 0.013 0.000 1.108 143 N HN 0.036 nan 8.380 nan 0.000 0.542 144 G N -1.400 107.420 108.800 0.033 0.000 3.523 144 G HA2 0.053 4.018 3.960 0.008 0.000 0.270 144 G HA3 0.053 4.018 3.960 0.008 0.000 0.270 144 G C 0.932 175.853 174.900 0.035 0.000 1.134 144 G CA 0.062 45.189 45.100 0.045 0.000 0.825 144 G HN 0.554 nan 8.290 nan 0.000 0.534 145 S N -0.893 114.819 115.700 0.021 0.000 2.453 145 S HA 0.308 4.783 4.470 0.008 0.000 0.231 145 S C 1.326 175.924 174.600 -0.002 0.000 1.005 145 S CA 0.741 58.946 58.200 0.007 0.000 0.949 145 S CB 0.369 63.569 63.200 -0.001 0.000 0.774 145 S HN 0.477 nan 8.310 nan 0.000 0.510 146 G N 0.535 109.333 108.800 -0.002 0.000 3.214 146 G HA2 0.636 4.601 3.960 0.008 0.000 0.188 146 G HA3 0.636 4.601 3.960 0.008 0.000 0.188 146 G C -1.031 173.849 174.900 -0.032 0.000 1.126 146 G CA -1.039 44.034 45.100 -0.045 0.000 0.796 146 G HN 0.303 nan 8.290 nan 0.000 0.631 147 I N 1.396 121.880 120.570 -0.143 0.000 2.371 147 I HA 0.155 4.330 4.170 0.008 0.000 0.290 147 I C -0.663 175.505 176.117 0.085 0.000 1.028 147 I CA -0.251 60.938 61.300 -0.185 0.000 1.345 147 I CB 1.437 39.092 38.000 -0.576 0.000 1.407 147 I HN 0.312 nan 8.210 nan 0.000 0.501 148 D N 5.372 125.928 120.400 0.260 0.000 2.346 148 D HA 0.030 4.675 4.640 0.008 0.000 0.260 148 D C 0.810 177.311 176.300 0.334 0.000 1.252 148 D CA -0.204 53.970 54.000 0.291 0.000 0.895 148 D CB 0.973 41.945 40.800 0.287 0.000 1.097 148 D HN 0.351 nan 8.370 nan 0.000 0.489 149 L N 5.232 126.629 121.223 0.291 0.000 2.012 149 L HA -0.108 4.237 4.340 0.008 0.000 0.210 149 L C 1.809 178.723 176.870 0.072 0.000 1.073 149 L CA 1.688 56.622 54.840 0.157 0.000 0.748 149 L CB -0.397 41.661 42.059 -0.001 0.000 0.891 149 L HN 0.668 nan 8.230 nan 0.000 0.431 150 I N -1.283 119.326 120.570 0.064 0.000 2.226 150 I HA -0.324 3.851 4.170 0.008 0.000 0.245 150 I C 2.196 178.359 176.117 0.076 0.000 1.100 150 I CA 1.613 62.934 61.300 0.034 0.000 1.374 150 I CB -0.704 37.309 38.000 0.021 0.000 1.057 150 I HN 0.298 nan 8.210 nan 0.000 0.413 151 T N 0.513 115.150 114.554 0.138 0.000 2.643 151 T HA -0.148 4.207 4.350 0.008 0.000 0.264 151 T C 2.006 176.845 174.700 0.232 0.000 1.045 151 T CA 1.524 63.731 62.100 0.178 0.000 1.155 151 T CB -0.373 68.638 68.868 0.237 0.000 0.863 151 T HN 0.100 nan 8.240 nan 0.000 0.420 152 V N 1.636 121.728 119.914 0.297 0.000 2.407 152 V HA -0.137 3.988 4.120 0.008 0.000 0.248 152 V C 2.858 179.103 176.094 0.253 0.000 1.055 152 V CA 1.580 64.062 62.300 0.303 0.000 1.049 152 V CB -1.193 30.874 31.823 0.407 0.000 0.662 152 V HN 0.536 nan 8.190 nan 0.000 0.455 153 A N 0.071 123.023 122.820 0.220 0.000 1.902 153 A HA -0.126 4.199 4.320 0.008 0.000 0.217 153 A C 2.427 180.023 177.584 0.019 0.000 1.181 153 A CA 2.058 54.173 52.037 0.129 0.000 0.623 153 A CB -0.740 18.282 19.000 0.037 0.000 0.818 153 A HN 0.567 nan 8.150 nan 0.000 0.443 154 A N -0.895 121.975 122.820 0.085 0.000 1.933 154 A HA -0.163 4.162 4.320 0.008 0.000 0.218 154 A C 1.989 179.780 177.584 0.344 0.000 1.175 154 A CA 2.058 54.219 52.037 0.207 0.000 0.628 154 A CB -0.856 18.211 19.000 0.112 0.000 0.814 154 A HN 0.831 nan 8.150 nan 0.000 0.444 155 H N -0.804 118.353 119.070 0.145 0.000 2.326 155 H HA -0.099 4.462 4.556 0.009 0.000 0.301 155 H C 1.977 177.257 175.328 -0.080 0.000 1.081 155 H CA 1.945 58.045 56.048 0.088 0.000 1.334 155 H CB -0.035 29.780 29.762 0.088 0.000 1.385 155 H HN 0.368 nan 8.280 nan 0.000 0.504 156 E N 0.280 120.516 120.200 0.060 0.000 2.204 156 E HA -0.073 4.282 4.350 0.008 0.000 0.194 156 E C 2.104 178.590 176.600 -0.190 0.000 0.989 156 E CA 0.971 57.336 56.400 -0.057 0.000 0.824 156 E CB -0.187 29.459 29.700 -0.090 0.000 0.756 156 E HN 0.648 nan 8.360 nan 0.000 0.477 157 I N -0.733 119.705 120.570 -0.220 0.000 2.439 157 I HA -0.094 4.081 4.170 0.008 0.000 0.251 157 I C 2.179 177.992 176.117 -0.506 0.000 1.139 157 I CA 0.869 61.952 61.300 -0.363 0.000 1.438 157 I CB -0.239 37.440 38.000 -0.535 0.000 1.085 157 I HN 0.176 nan 8.210 nan 0.000 0.427 158 G N 0.152 108.613 108.800 -0.565 0.000 2.442 158 G HA2 -0.255 3.710 3.960 0.008 0.000 0.219 158 G HA3 -0.255 3.710 3.960 0.008 0.000 0.219 158 G C 1.504 176.218 174.900 -0.310 0.000 1.141 158 G CA 0.766 45.465 45.100 -0.670 0.000 0.763 158 G HN 0.349 nan 8.290 nan 0.000 0.554 159 H N 0.307 119.235 119.070 -0.237 0.000 2.357 159 H HA 0.101 4.662 4.556 0.008 0.000 0.301 159 H C 2.752 177.994 175.328 -0.143 0.000 1.082 159 H CA 0.697 56.603 56.048 -0.236 0.000 1.342 159 H CB -0.482 28.990 29.762 -0.484 0.000 1.389 159 H HN 0.258 nan 8.280 nan 0.000 0.511 160 L N 0.321 121.554 121.223 0.017 0.000 2.127 160 L HA -0.183 4.162 4.340 0.008 0.000 0.211 160 L C 2.175 179.286 176.870 0.401 0.000 1.089 160 L CA 0.890 55.836 54.840 0.177 0.000 0.757 160 L CB -0.322 41.820 42.059 0.139 0.000 0.899 160 L HN 0.184 nan 8.230 nan 0.000 0.434 161 L N -1.080 120.291 121.223 0.247 0.000 2.446 161 L HA 0.134 4.479 4.340 0.008 0.000 0.219 161 L C 1.324 178.417 176.870 0.371 0.000 1.116 161 L CA 0.643 55.715 54.840 0.387 0.000 0.844 161 L CB -0.129 42.010 42.059 0.133 0.000 0.970 161 L HN 0.450 nan 8.230 nan 0.000 0.457 162 G N 0.756 109.723 108.800 0.278 0.000 2.141 162 G HA2 -0.175 3.790 3.960 0.008 0.000 0.164 162 G HA3 -0.175 3.790 3.960 0.008 0.000 0.164 162 G C -0.070 174.925 174.900 0.159 0.000 1.009 162 G CA -0.601 44.628 45.100 0.216 0.000 0.677 162 G HN 0.186 nan 8.290 nan 0.000 0.508 163 I N 0.864 121.562 120.570 0.212 0.000 2.354 163 I HA 0.442 4.617 4.170 0.008 0.000 0.292 163 I C 0.573 176.862 176.117 0.286 0.000 0.989 163 I CA -0.955 60.446 61.300 0.168 0.000 1.188 163 I CB 1.437 39.486 38.000 0.082 0.000 1.342 163 I HN -0.035 nan 8.210 nan 0.000 0.457 164 E N 4.035 124.354 120.200 0.198 0.000 2.869 164 E HA 0.298 4.653 4.350 0.008 0.000 0.258 164 E C -0.473 176.269 176.600 0.237 0.000 1.354 164 E CA -0.447 56.063 56.400 0.183 0.000 1.065 164 E CB 0.601 30.314 29.700 0.021 0.000 1.215 164 E HN 0.472 nan 8.360 nan 0.000 0.659 165 H N -0.578 118.640 119.070 0.247 0.000 2.629 165 H HA 0.140 4.701 4.556 0.009 0.000 0.357 165 H C 0.085 175.525 175.328 0.186 0.000 1.121 165 H CA -0.145 56.036 56.048 0.221 0.000 1.406 165 H CB 1.104 30.977 29.762 0.184 0.000 1.456 165 H HN 0.113 nan 8.280 nan 0.000 0.579 166 S N 0.882 116.800 115.700 0.365 0.000 2.638 166 S HA 0.041 4.516 4.470 0.008 0.000 0.298 166 S C 0.939 175.745 174.600 0.344 0.000 1.111 166 S CA -0.985 57.399 58.200 0.307 0.000 1.027 166 S CB 0.653 64.033 63.200 0.300 0.000 1.064 166 S HN 0.877 nan 8.310 nan 0.000 0.525 167 N N 2.199 121.071 118.700 0.287 0.000 2.280 167 N HA 0.018 4.763 4.740 0.008 0.000 0.192 167 N C -0.441 175.225 175.510 0.260 0.000 1.109 167 N CA 0.025 53.270 53.050 0.325 0.000 0.855 167 N CB -0.067 38.543 38.487 0.206 0.000 0.974 167 N HN 0.272 nan 8.380 nan 0.000 0.482 168 V N 2.731 122.757 119.914 0.187 0.000 2.356 168 V HA 0.034 4.159 4.120 0.008 0.000 0.258 168 V C 1.698 177.679 176.094 -0.188 0.000 1.065 168 V CA -0.064 62.251 62.300 0.024 0.000 0.935 168 V CB 0.330 32.184 31.823 0.052 0.000 1.061 168 V HN 0.382 nan 8.190 nan 0.000 0.484 169 S N 3.666 119.044 115.700 -0.536 0.000 2.407 169 S HA -0.231 4.244 4.470 0.008 0.000 0.235 169 S C 1.850 176.086 174.600 -0.607 0.000 1.036 169 S CA 1.747 59.223 58.200 -1.207 0.000 1.013 169 S CB -0.428 62.307 63.200 -0.776 0.000 0.820 169 S HN 0.964 nan 8.310 nan 0.000 0.476 170 S N 1.266 116.798 115.700 -0.280 0.000 2.558 170 S HA 0.575 5.050 4.470 0.008 0.000 0.217 170 S C 0.723 175.282 174.600 -0.068 0.000 0.975 170 S CA -0.065 58.047 58.200 -0.146 0.000 0.912 170 S CB -0.476 62.660 63.200 -0.106 0.000 0.776 170 S HN 0.825 nan 8.310 nan 0.000 0.526 171 A N 1.501 124.308 122.820 -0.023 0.000 2.407 171 A HA 0.583 4.908 4.320 0.008 0.000 0.248 171 A C 1.232 178.892 177.584 0.126 0.000 1.082 171 A CA -0.538 51.534 52.037 0.058 0.000 0.785 171 A CB -0.023 19.052 19.000 0.125 0.000 1.020 171 A HN 0.445 nan 8.150 nan 0.000 0.489 172 L N 1.190 122.471 121.223 0.097 0.000 2.081 172 L HA -0.197 4.148 4.340 0.008 0.000 0.212 172 L C 1.656 178.746 176.870 0.366 0.000 1.080 172 L CA 1.096 56.036 54.840 0.167 0.000 0.754 172 L CB -0.312 41.794 42.059 0.078 0.000 0.893 172 L HN 0.675 nan 8.230 nan 0.000 0.433 173 M N -1.398 118.393 119.600 0.318 0.000 2.568 173 M HA 0.046 4.531 4.480 0.008 0.000 0.226 173 M C 0.091 176.656 176.300 0.441 0.000 1.148 173 M CA -0.144 55.355 55.300 0.332 0.000 1.007 173 M CB -1.101 31.623 32.600 0.206 0.000 1.651 173 M HN 0.010 nan 8.290 nan 0.000 0.488 174 Y N 4.441 124.882 120.300 0.235 0.000 2.620 174 Y HA 0.074 4.628 4.550 0.008 0.000 0.330 174 Y C -1.361 174.574 175.900 0.057 0.000 1.186 174 Y CA -1.416 56.780 58.100 0.160 0.000 1.467 174 Y CB 0.577 39.122 38.460 0.142 0.000 1.262 174 Y HN 0.103 nan 8.280 nan 0.000 0.550 175 P HA 0.021 nan 4.420 nan 0.000 0.255 175 P C -1.434 175.398 177.300 -0.780 0.000 1.427 175 P CA 0.634 63.280 63.100 -0.757 0.000 0.863 175 P CB -0.326 30.672 31.700 -1.169 0.000 1.444 176 Y N -0.746 119.345 120.300 -0.349 0.000 2.429 176 Y HA 0.379 4.934 4.550 0.008 0.000 0.342 176 Y C 0.120 176.056 175.900 0.059 0.000 1.004 176 Y CA -1.386 56.645 58.100 -0.114 0.000 1.075 176 Y CB 1.274 39.687 38.460 -0.079 0.000 1.214 176 Y HN -0.167 nan 8.280 nan 0.000 0.455 177 Y N 2.578 122.932 120.300 0.090 0.000 2.383 177 Y HA 0.279 4.834 4.550 0.008 0.000 0.344 177 Y C 0.857 176.817 175.900 0.099 0.000 0.986 177 Y CA -0.402 57.737 58.100 0.065 0.000 1.175 177 Y CB 0.970 39.442 38.460 0.020 0.000 1.152 177 Y HN 0.737 nan 8.280 nan 0.000 0.511 178 T N 1.781 116.150 114.554 -0.307 0.000 3.132 178 T HA 0.634 4.989 4.350 0.008 0.000 0.274 178 T C 0.608 175.072 174.700 -0.394 0.000 1.011 178 T CA 0.123 62.088 62.100 -0.224 0.000 0.899 178 T CB -0.281 68.544 68.868 -0.071 0.000 1.089 178 T HN 1.165 nan 8.240 nan 0.000 0.543 179 G N 1.644 109.896 108.800 -0.912 0.000 2.306 179 G HA2 0.067 4.031 3.960 0.008 0.000 0.262 179 G HA3 0.067 4.031 3.960 0.008 0.000 0.262 179 G C -1.124 173.477 174.900 -0.497 0.000 1.263 179 G CA -0.788 43.924 45.100 -0.646 0.000 1.088 179 G HN 0.467 nan 8.290 nan 0.000 0.489 180 I N 1.333 121.798 120.570 -0.176 0.000 2.598 180 I HA 0.363 4.538 4.170 0.008 0.000 0.284 180 I C 0.661 176.732 176.117 -0.076 0.000 1.140 180 I CA 0.655 61.918 61.300 -0.061 0.000 1.420 180 I CB 0.940 38.934 38.000 -0.010 0.000 1.387 180 I HN 0.460 nan 8.210 nan 0.000 0.553 181 K N 6.871 127.245 120.400 -0.043 0.000 2.865 181 K HA 0.348 4.673 4.320 0.008 0.000 0.215 181 K C -0.388 176.194 176.600 -0.029 0.000 1.120 181 K CA -0.525 55.735 56.287 -0.045 0.000 1.037 181 K CB 0.556 33.028 32.500 -0.047 0.000 1.233 181 K HN 0.490 nan 8.250 nan 0.000 0.577 182 R N 2.008 122.485 120.500 -0.038 0.000 2.935 182 R HA 0.149 4.494 4.340 0.008 0.000 0.354 182 R C -0.964 175.290 176.300 -0.077 0.000 1.206 182 R CA -0.203 55.870 56.100 -0.046 0.000 1.082 182 R CB 0.758 31.045 30.300 -0.021 0.000 1.431 182 R HN 0.357 nan 8.270 nan 0.000 0.582 183 Q N -0.318 119.420 119.800 -0.104 0.000 2.379 183 Q HA 0.360 4.705 4.340 0.008 0.000 0.278 183 Q C -1.334 174.547 176.000 -0.198 0.000 1.068 183 Q CA -0.901 54.822 55.803 -0.132 0.000 0.816 183 Q CB 1.585 30.269 28.738 -0.090 0.000 1.387 183 Q HN -0.026 nan 8.270 nan 0.000 0.413 184 L N 1.729 122.792 121.223 -0.267 0.000 2.410 184 L HA 0.235 4.580 4.340 0.008 0.000 0.273 184 L C 0.130 176.882 176.870 -0.197 0.000 1.152 184 L CA 0.318 54.960 54.840 -0.330 0.000 0.855 184 L CB 0.297 42.099 42.059 -0.428 0.000 1.129 184 L HN 0.655 nan 8.230 nan 0.000 0.463 185 D N 1.259 121.562 120.400 -0.163 0.000 2.358 185 D HA -0.001 4.644 4.640 0.008 0.000 0.244 185 D C 1.161 177.381 176.300 -0.133 0.000 1.163 185 D CA -0.062 53.873 54.000 -0.108 0.000 0.945 185 D CB 0.751 41.511 40.800 -0.067 0.000 1.152 185 D HN 0.526 nan 8.370 nan 0.000 0.451 186 N N 1.101 119.746 118.700 -0.091 0.000 2.149 186 N HA -0.226 4.519 4.740 0.008 0.000 0.188 186 N C 1.086 176.496 175.510 -0.166 0.000 1.019 186 N CA 1.666 54.649 53.050 -0.112 0.000 0.857 186 N CB -0.045 38.432 38.487 -0.016 0.000 0.997 186 N HN 0.513 nan 8.380 nan 0.000 0.426 187 D N -0.497 119.856 120.400 -0.079 0.000 2.182 187 D HA -0.150 4.495 4.640 0.008 0.000 0.201 187 D C 1.119 177.349 176.300 -0.118 0.000 0.986 187 D CA 1.244 55.223 54.000 -0.035 0.000 0.847 187 D CB -0.066 40.781 40.800 0.077 0.000 0.942 187 D HN 0.317 nan 8.370 nan 0.000 0.467 188 D N -0.667 119.659 120.400 -0.124 0.000 2.120 188 D HA -0.098 4.547 4.640 0.008 0.000 0.202 188 D C 2.308 178.480 176.300 -0.214 0.000 0.972 188 D CA 0.584 54.539 54.000 -0.074 0.000 0.837 188 D CB -0.594 40.125 40.800 -0.136 0.000 0.989 188 D HN 0.339 nan 8.370 nan 0.000 0.469 189 C N 1.226 120.246 119.300 -0.466 0.000 2.398 189 C HA -0.134 4.331 4.460 0.008 0.000 0.276 189 C C 2.990 177.262 174.990 -1.196 0.000 1.222 189 C CA 0.307 58.729 59.018 -0.992 0.000 1.746 189 C CB -1.230 25.748 27.740 -1.271 0.000 2.039 189 C HN 0.360 nan 8.230 nan 0.000 0.470 190 L N 1.009 121.754 121.223 -0.797 0.000 2.013 190 L HA -0.248 4.097 4.340 0.008 0.000 0.212 190 L C 2.900 179.347 176.870 -0.705 0.000 1.073 190 L CA 1.849 56.341 54.840 -0.579 0.000 0.753 190 L CB -0.864 40.855 42.059 -0.567 0.000 0.890 190 L HN 0.402 nan 8.230 nan 0.000 0.432 191 A N -0.739 121.614 122.820 -0.779 0.000 1.858 191 A HA -0.195 4.130 4.320 0.008 0.000 0.216 191 A C 2.355 179.898 177.584 -0.067 0.000 1.190 191 A CA 1.997 53.784 52.037 -0.417 0.000 0.617 191 A CB -0.964 18.011 19.000 -0.042 0.000 0.827 191 A HN 0.218 nan 8.150 nan 0.000 0.443 192 V N -1.265 118.656 119.914 0.012 0.000 2.667 192 V HA -0.139 3.986 4.120 0.008 0.000 0.252 192 V C 2.098 178.359 176.094 0.279 0.000 1.065 192 V CA 1.392 63.816 62.300 0.207 0.000 1.083 192 V CB -0.659 31.372 31.823 0.347 0.000 0.692 192 V HN 0.734 nan 8.190 nan 0.000 0.468 193 W N -0.090 121.268 121.300 0.097 0.000 2.418 193 W HA -0.004 4.660 4.660 0.007 0.000 0.292 193 W C 2.355 178.916 176.519 0.071 0.000 1.213 193 W CA 1.122 58.528 57.345 0.102 0.000 1.283 193 W CB -1.182 28.373 29.460 0.159 0.000 1.119 193 W HN 0.372 nan 8.180 nan 0.000 0.542 194 D N 0.170 120.716 120.400 0.243 0.000 2.117 194 D HA -0.124 4.520 4.640 0.008 0.000 0.197 194 D C 2.308 178.641 176.300 0.055 0.000 0.987 194 D CA 1.199 55.294 54.000 0.159 0.000 0.829 194 D CB -0.241 40.672 40.800 0.187 0.000 0.961 194 D HN 0.048 nan 8.370 nan 0.000 0.460 195 L N -1.107 120.090 121.223 -0.043 0.000 2.023 195 L HA -0.136 4.209 4.340 0.008 0.000 0.205 195 L C 1.583 178.165 176.870 -0.480 0.000 1.073 195 L CA 1.036 55.650 54.840 -0.376 0.000 0.745 195 L CB -0.221 41.431 42.059 -0.679 0.000 0.900 195 L HN 0.117 nan 8.230 nan 0.000 0.435 196 Y N -0.865 119.517 120.300 0.137 0.000 2.531 196 Y HA 0.438 4.991 4.550 0.005 0.000 0.249 196 Y C 0.882 176.841 175.900 0.099 0.000 1.168 196 Y CA 0.032 58.197 58.100 0.109 0.000 1.226 196 Y CB 0.673 39.191 38.460 0.096 0.000 1.177 196 Y HN 0.188 nan 8.280 nan 0.000 0.527 197 G N 0.209 109.143 108.800 0.223 0.000 2.663 197 G HA2 -0.267 3.698 3.960 0.008 0.000 0.686 197 G HA3 -0.267 3.698 3.960 0.008 0.000 0.686 197 G C -1.304 173.682 174.900 0.143 0.000 1.246 197 G CA -1.233 43.967 45.100 0.167 0.000 0.795 197 G HN 0.146 nan 8.290 nan 0.000 0.627 198 Y N 3.360 123.596 120.300 -0.106 0.000 2.436 198 Y HA 0.452 5.005 4.550 0.006 0.000 0.336 198 Y C -0.243 175.457 175.900 -0.333 0.000 1.049 198 Y CA -0.555 57.313 58.100 -0.388 0.000 1.294 198 Y CB 1.381 39.603 38.460 -0.398 0.000 1.179 198 Y HN 0.427 nan 8.280 nan 0.000 0.520 199 P HA 0.027 nan 4.420 nan 0.000 0.234 199 P C -0.438 176.455 177.300 -0.679 0.000 1.175 199 P CA 0.685 63.352 63.100 -0.720 0.000 0.801 199 P CB 0.409 31.597 31.700 -0.854 0.000 0.891 200 F N 0.000 119.527 119.950 -0.705 0.000 2.286 200 F HA 0.000 4.533 4.527 0.011 0.000 0.279 200 F CA 0.000 57.796 58.000 -0.340 0.000 1.383 200 F CB 0.000 38.786 39.000 -0.356 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574