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 3n1r_1_A DATA FIRST_RESID 40 DATA SEQUENCE LTPLAYKQFI PNVAEKTLGA SGRYEGKITR NSERFKELTP NYNPDIIFKD DATA SEQUENCE EENTGADRLM TQRCKDKLNA LAISVMNQWP GVKLRVTEGW DEDGHHSEES DATA SEQUENCE LHYEGRAVDI TTSDRDRSKY GMLARLAVEA GFDWVYYESK AHIHCSVKAE 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 40 L HA 0.000 nan 4.340 nan 0.000 0.249 40 L C 0.000 176.877 176.870 0.012 0.000 1.165 40 L CA 0.000 54.839 54.840 -0.003 0.000 0.813 40 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 41 T N -0.901 113.664 114.554 0.019 0.000 2.776 41 T HA 0.390 4.741 4.350 0.002 0.000 0.292 41 T C -1.944 172.782 174.700 0.043 0.000 0.921 41 T CA -1.502 60.616 62.100 0.029 0.000 1.038 41 T CB 0.441 69.323 68.868 0.024 0.000 0.910 41 T HN 0.097 nan 8.240 nan 0.000 0.536 42 P HA 0.082 nan 4.420 nan 0.000 0.267 42 P C -0.071 177.288 177.300 0.098 0.000 1.201 42 P CA -0.600 62.552 63.100 0.087 0.000 0.775 42 P CB 0.597 32.368 31.700 0.118 0.000 0.854 43 L N 1.462 122.755 121.223 0.117 0.000 2.472 43 L HA 0.378 4.719 4.340 0.002 0.000 0.260 43 L C 1.038 178.067 176.870 0.265 0.000 1.209 43 L CA 0.168 55.099 54.840 0.152 0.000 0.817 43 L CB -0.340 41.804 42.059 0.142 0.000 1.106 43 L HN 0.497 nan 8.230 nan 0.000 0.479 44 A N 0.780 123.707 122.820 0.179 0.000 2.281 44 A HA 0.418 4.739 4.320 0.002 0.000 0.329 44 A C -1.017 176.508 177.584 -0.099 0.000 1.122 44 A CA -0.519 51.565 52.037 0.078 0.000 0.850 44 A CB 0.137 19.139 19.000 0.005 0.000 1.207 44 A HN 0.516 nan 8.150 nan 0.000 0.495 45 Y N 1.289 121.225 120.300 -0.606 0.000 2.904 45 Y HA 0.026 4.576 4.550 -0.001 0.000 0.336 45 Y C 1.144 176.824 175.900 -0.367 0.000 1.263 45 Y CA 1.241 58.785 58.100 -0.928 0.000 1.547 45 Y CB 0.274 38.362 38.460 -0.620 0.000 1.272 45 Y HN 0.837 nan 8.280 nan 0.000 0.596 46 K N 1.596 121.562 120.400 -0.723 0.000 3.495 46 K HA -0.346 3.975 4.320 0.002 0.000 0.315 46 K C 0.156 176.785 176.600 0.049 0.000 1.301 46 K CA 1.399 57.477 56.287 -0.348 0.000 0.985 46 K CB -1.195 31.030 32.500 -0.458 0.000 1.244 46 K HN 0.933 nan 8.250 nan 0.000 0.433 47 Q N 0.098 119.879 119.800 -0.032 0.000 2.354 47 Q HA 0.408 4.749 4.340 0.002 0.000 0.244 47 Q C -0.445 175.576 176.000 0.035 0.000 0.969 47 Q CA -0.266 55.457 55.803 -0.133 0.000 0.885 47 Q CB 0.492 29.175 28.738 -0.091 0.000 1.241 47 Q HN 0.156 nan 8.270 nan 0.000 0.461 48 F N 1.446 121.450 119.950 0.090 0.000 2.581 48 F HA 0.619 5.150 4.527 0.007 0.000 0.311 48 F C -1.299 174.459 175.800 -0.070 0.000 1.113 48 F CA -1.332 56.616 58.000 -0.086 0.000 0.935 48 F CB 1.051 39.919 39.000 -0.219 0.000 1.232 48 F HN 0.160 nan 8.300 nan 0.000 0.445 49 I N 3.358 123.957 120.570 0.048 0.000 2.465 49 I HA 0.422 4.593 4.170 0.002 0.000 0.291 49 I C -2.426 173.754 176.117 0.106 0.000 1.014 49 I CA -2.980 58.383 61.300 0.106 0.000 1.093 49 I CB 1.847 39.878 38.000 0.052 0.000 1.267 49 I HN 0.401 nan 8.210 nan 0.000 0.431 50 P HA 0.049 nan 4.420 nan 0.000 0.270 50 P C -0.047 177.543 177.300 0.483 0.000 1.223 50 P CA -0.276 63.005 63.100 0.303 0.000 0.785 50 P CB 0.842 32.702 31.700 0.268 0.000 0.923 51 N N 0.845 119.780 118.700 0.392 0.000 3.115 51 N HA 0.144 4.885 4.740 0.002 0.000 0.305 51 N C -0.210 175.636 175.510 0.561 0.000 1.305 51 N CA -0.162 53.209 53.050 0.536 0.000 1.154 51 N CB -0.973 37.652 38.487 0.230 0.000 1.454 51 N HN 0.214 nan 8.380 nan 0.000 0.551 52 V N -3.346 116.839 119.914 0.452 0.000 3.165 52 V HA 0.856 4.977 4.120 0.002 0.000 0.309 52 V C -0.180 175.791 176.094 -0.205 0.000 1.267 52 V CA -1.425 60.951 62.300 0.127 0.000 1.067 52 V CB 0.892 32.752 31.823 0.062 0.000 1.082 52 V HN 0.085 nan 8.190 nan 0.000 0.451 53 A N 0.119 122.741 122.820 -0.330 0.000 2.477 53 A HA 0.366 4.687 4.320 0.002 0.000 0.246 53 A C 1.177 178.244 177.584 -0.861 0.000 1.078 53 A CA 0.648 52.329 52.037 -0.593 0.000 0.770 53 A CB -0.030 18.737 19.000 -0.388 0.000 1.011 53 A HN 1.239 nan 8.150 nan 0.000 0.494 54 E N 2.004 121.275 120.200 -1.548 0.000 2.108 54 E HA -0.288 4.063 4.350 0.002 0.000 0.203 54 E C 1.112 177.275 176.600 -0.728 0.000 1.022 54 E CA 2.343 57.689 56.400 -1.756 0.000 0.823 54 E CB -0.103 28.584 29.700 -1.688 0.000 0.744 54 E HN 0.749 nan 8.360 nan 0.000 0.456 55 K N 0.475 120.588 120.400 -0.479 0.000 2.444 55 K HA 0.042 4.363 4.320 0.002 0.000 0.193 55 K C 0.514 177.008 176.600 -0.177 0.000 1.024 55 K CA 0.611 56.753 56.287 -0.240 0.000 1.077 55 K CB 0.372 32.779 32.500 -0.154 0.000 0.833 55 K HN 0.290 nan 8.250 nan 0.000 0.517 56 T N -1.081 113.344 114.554 -0.216 0.000 2.802 56 T HA 0.002 4.353 4.350 0.002 0.000 0.305 56 T C 1.162 175.808 174.700 -0.090 0.000 1.053 56 T CA -0.567 61.453 62.100 -0.133 0.000 1.058 56 T CB 0.775 69.567 68.868 -0.128 0.000 0.988 56 T HN 0.032 nan 8.240 nan 0.000 0.539 57 L N 1.463 122.655 121.223 -0.052 0.000 2.201 57 L HA 0.263 4.603 4.340 0.002 0.000 0.212 57 L C 2.317 179.181 176.870 -0.011 0.000 1.105 57 L CA 2.003 56.826 54.840 -0.028 0.000 0.775 57 L CB -1.047 41.001 42.059 -0.018 0.000 0.913 57 L HN 0.935 nan 8.230 nan 0.000 0.440 58 G N -1.661 107.135 108.800 -0.005 0.000 2.956 58 G HA2 0.334 4.295 3.960 0.002 0.000 0.207 58 G HA3 0.334 4.295 3.960 0.002 0.000 0.207 58 G C 0.627 175.558 174.900 0.052 0.000 1.162 58 G CA 0.559 45.674 45.100 0.025 0.000 0.796 58 G HN 0.642 nan 8.290 nan 0.000 0.527 59 A N -0.244 122.590 122.820 0.023 0.000 2.446 59 A HA 0.633 4.953 4.320 0.002 0.000 0.199 59 A C 1.729 179.347 177.584 0.058 0.000 1.677 59 A CA 0.809 52.886 52.037 0.067 0.000 1.600 59 A CB -0.268 18.694 19.000 -0.064 0.000 1.583 59 A HN 0.082 nan 8.150 nan 0.000 0.551 60 S N -0.446 115.257 115.700 0.006 0.000 2.511 60 S HA 0.477 4.948 4.470 0.002 0.000 0.214 60 S C 0.872 175.467 174.600 -0.008 0.000 0.997 60 S CA 0.761 58.979 58.200 0.029 0.000 0.908 60 S CB 0.229 63.464 63.200 0.058 0.000 0.803 60 S HN 2.065 nan 8.310 nan 0.000 0.504 61 G N 1.951 110.727 108.800 -0.040 0.000 2.627 61 G HA2 -0.177 3.784 3.960 0.002 0.000 0.214 61 G HA3 -0.177 3.784 3.960 0.002 0.000 0.214 61 G C -0.836 174.047 174.900 -0.027 0.000 1.331 61 G CA -1.013 44.067 45.100 -0.032 0.000 0.891 61 G HN 0.340 nan 8.290 nan 0.000 0.539 62 R N -0.782 119.713 120.500 -0.009 0.000 2.490 62 R HA 0.407 4.748 4.340 0.002 0.000 0.278 62 R C 0.145 176.483 176.300 0.063 0.000 1.069 62 R CA -0.479 55.635 56.100 0.023 0.000 1.080 62 R CB 0.826 31.138 30.300 0.020 0.000 1.030 62 R HN 0.577 nan 8.270 nan 0.000 0.491 63 Y N 1.814 122.103 120.300 -0.018 0.000 2.712 63 Y HA -0.148 4.403 4.550 0.001 0.000 0.333 63 Y C 0.717 176.624 175.900 0.013 0.000 1.225 63 Y CA 1.010 59.116 58.100 0.011 0.000 1.499 63 Y CB 0.577 39.051 38.460 0.023 0.000 1.288 63 Y HN 0.656 nan 8.280 nan 0.000 0.575 64 E N 3.218 123.127 120.200 -0.484 0.000 2.434 64 E HA 0.304 4.655 4.350 0.002 0.000 0.207 64 E C 0.087 176.447 176.600 -0.399 0.000 0.929 64 E CA 0.425 56.639 56.400 -0.310 0.000 1.001 64 E CB 0.783 30.361 29.700 -0.203 0.000 1.016 64 E HN 0.855 nan 8.360 nan 0.000 0.502 65 G N 2.261 110.523 108.800 -0.896 0.000 2.760 65 G HA2 -0.111 3.850 3.960 0.002 0.000 0.540 65 G HA3 -0.111 3.850 3.960 0.002 0.000 0.540 65 G C -0.937 173.804 174.900 -0.265 0.000 1.476 65 G CA -1.011 43.817 45.100 -0.454 0.000 0.949 65 G HN -0.035 nan 8.290 nan 0.000 0.633 66 K N 1.533 121.958 120.400 0.042 0.000 2.476 66 K HA 0.017 4.338 4.320 0.002 0.000 0.273 66 K C 0.845 177.546 176.600 0.167 0.000 1.056 66 K CA 0.392 56.790 56.287 0.185 0.000 1.150 66 K CB 0.016 32.577 32.500 0.101 0.000 0.838 66 K HN 0.398 nan 8.250 nan 0.000 0.486 67 I N 3.558 124.289 120.570 0.268 0.000 2.472 67 I HA 0.078 4.249 4.170 0.002 0.000 0.290 67 I C 0.573 176.977 176.117 0.480 0.000 1.016 67 I CA -0.197 61.260 61.300 0.262 0.000 1.348 67 I CB 1.676 39.741 38.000 0.108 0.000 1.417 67 I HN 0.582 nan 8.210 nan 0.000 0.521 68 T N 4.465 119.249 114.554 0.382 0.000 2.942 68 T HA 0.258 4.609 4.350 0.002 0.000 0.289 68 T C 0.848 175.774 174.700 0.378 0.000 1.044 68 T CA -0.590 61.747 62.100 0.396 0.000 1.023 68 T CB 2.101 71.083 68.868 0.189 0.000 1.123 68 T HN 0.480 nan 8.240 nan 0.000 0.512 69 R N 1.875 122.526 120.500 0.253 0.000 2.103 69 R HA -0.139 4.202 4.340 0.002 0.000 0.242 69 R C 1.937 178.014 176.300 -0.371 0.000 1.142 69 R CA 2.451 58.434 56.100 -0.194 0.000 0.960 69 R CB -0.496 29.745 30.300 -0.098 0.000 0.858 69 R HN 0.719 nan 8.270 nan 0.000 0.439 70 N N -0.894 117.743 118.700 -0.106 0.000 2.336 70 N HA -0.042 4.699 4.740 0.002 0.000 0.177 70 N C 0.281 175.790 175.510 -0.002 0.000 1.018 70 N CA 0.634 53.640 53.050 -0.073 0.000 0.878 70 N CB -0.743 37.725 38.487 -0.031 0.000 0.997 70 N HN 0.189 nan 8.380 nan 0.000 0.433 71 S N 0.221 115.954 115.700 0.054 0.000 2.559 71 S HA -0.029 4.442 4.470 0.002 0.000 0.282 71 S C 0.990 175.647 174.600 0.096 0.000 1.336 71 S CA -0.361 57.884 58.200 0.076 0.000 1.037 71 S CB 0.703 63.961 63.200 0.096 0.000 0.853 71 S HN 0.208 nan 8.310 nan 0.000 0.523 72 E N 2.085 122.323 120.200 0.064 0.000 2.106 72 E HA -0.109 4.242 4.350 0.002 0.000 0.192 72 E C 2.152 178.785 176.600 0.055 0.000 0.984 72 E CA 0.911 57.344 56.400 0.056 0.000 0.806 72 E CB -0.278 29.438 29.700 0.028 0.000 0.750 72 E HN 0.687 nan 8.360 nan 0.000 0.458 73 R N -0.029 120.495 120.500 0.040 0.000 2.159 73 R HA -0.124 4.217 4.340 0.002 0.000 0.237 73 R C 2.185 178.465 176.300 -0.034 0.000 1.131 73 R CA 0.740 56.834 56.100 -0.009 0.000 0.982 73 R CB -0.461 29.825 30.300 -0.024 0.000 0.868 73 R HN 0.152 nan 8.270 nan 0.000 0.453 74 F N 2.197 122.082 119.950 -0.108 0.000 2.236 74 F HA -0.239 4.289 4.527 0.002 0.000 0.302 74 F C 1.452 177.147 175.800 -0.176 0.000 1.073 74 F CA 1.608 59.499 58.000 -0.181 0.000 1.336 74 F CB 0.097 39.030 39.000 -0.111 0.000 1.040 74 F HN -0.153 nan 8.300 nan 0.000 0.507 75 K N 0.226 120.620 120.400 -0.009 0.000 2.504 75 K HA -0.106 4.215 4.320 0.002 0.000 0.195 75 K C 1.581 178.073 176.600 -0.179 0.000 1.036 75 K CA 1.133 57.385 56.287 -0.060 0.000 0.984 75 K CB -0.190 32.324 32.500 0.023 0.000 0.788 75 K HN 0.413 nan 8.250 nan 0.000 0.488 76 E N 0.535 120.599 120.200 -0.226 0.000 2.216 76 E HA -0.019 4.332 4.350 0.002 0.000 0.192 76 E C -0.090 176.330 176.600 -0.301 0.000 0.988 76 E CA 0.249 56.518 56.400 -0.218 0.000 0.834 76 E CB 0.122 29.712 29.700 -0.184 0.000 0.772 76 E HN 0.223 nan 8.360 nan 0.000 0.479 77 L N 2.068 122.994 121.223 -0.494 0.000 2.367 77 L HA 0.166 4.507 4.340 0.002 0.000 0.275 77 L C 0.396 177.004 176.870 -0.436 0.000 1.129 77 L CA -0.272 54.232 54.840 -0.559 0.000 0.839 77 L CB 0.616 42.106 42.059 -0.948 0.000 1.133 77 L HN 0.035 nan 8.230 nan 0.000 0.453 78 T N 0.789 115.164 114.554 -0.299 0.000 2.887 78 T HA 0.586 4.937 4.350 0.002 0.000 0.288 78 T C -2.753 171.806 174.700 -0.234 0.000 1.021 78 T CA -2.262 59.707 62.100 -0.219 0.000 1.000 78 T CB 2.148 70.932 68.868 -0.140 0.000 1.034 78 T HN 0.274 nan 8.240 nan 0.000 0.467 79 P HA 0.237 nan 4.420 nan 0.000 0.280 79 P C -0.780 176.214 177.300 -0.511 0.000 1.244 79 P CA -0.463 62.367 63.100 -0.451 0.000 0.784 79 P CB 0.543 31.880 31.700 -0.604 0.000 0.913 80 N N 2.620 121.030 118.700 -0.484 0.000 2.414 80 N HA 0.085 4.826 4.740 0.002 0.000 0.256 80 N C -0.647 174.606 175.510 -0.428 0.000 1.029 80 N CA -0.166 52.711 53.050 -0.288 0.000 0.948 80 N CB 0.025 38.502 38.487 -0.016 0.000 1.102 80 N HN 0.270 nan 8.380 nan 0.000 0.496 81 Y N 1.301 121.590 120.300 -0.019 0.000 2.658 81 Y HA 0.236 4.787 4.550 0.002 0.000 0.276 81 Y C 0.715 176.667 175.900 0.086 0.000 1.167 81 Y CA -0.787 57.312 58.100 -0.002 0.000 1.230 81 Y CB -0.406 38.045 38.460 -0.014 0.000 1.144 81 Y HN 0.473 nan 8.280 nan 0.000 0.529 82 N N 2.548 121.397 118.700 0.248 0.000 2.374 82 N HA -0.063 4.678 4.740 0.002 0.000 0.269 82 N C -1.886 173.756 175.510 0.220 0.000 1.310 82 N CA -0.630 52.547 53.050 0.212 0.000 0.877 82 N CB 1.129 39.730 38.487 0.190 0.000 1.096 82 N HN 0.101 nan 8.380 nan 0.000 0.484 83 P HA -0.011 nan 4.420 nan 0.000 0.226 83 P C 0.028 177.392 177.300 0.107 0.000 1.153 83 P CA 0.874 64.052 63.100 0.131 0.000 0.777 83 P CB 0.355 32.110 31.700 0.092 0.000 0.794 84 D N -0.995 119.462 120.400 0.095 0.000 2.340 84 D HA 0.119 4.760 4.640 0.002 0.000 0.220 84 D C 0.569 176.898 176.300 0.049 0.000 1.039 84 D CA 0.449 54.489 54.000 0.067 0.000 0.866 84 D CB 0.112 40.947 40.800 0.058 0.000 0.913 84 D HN 0.251 nan 8.370 nan 0.000 0.523 85 I N 0.945 121.553 120.570 0.062 0.000 2.465 85 I HA 0.300 4.470 4.170 0.002 0.000 0.291 85 I C -0.316 175.766 176.117 -0.058 0.000 1.014 85 I CA -0.841 60.431 61.300 -0.047 0.000 1.093 85 I CB 2.488 40.425 38.000 -0.104 0.000 1.267 85 I HN -0.370 nan 8.210 nan 0.000 0.431 86 I N 5.801 126.276 120.570 -0.160 0.000 2.315 86 I HA 0.266 4.437 4.170 0.002 0.000 0.291 86 I C -0.879 175.100 176.117 -0.229 0.000 1.006 86 I CA -0.202 61.051 61.300 -0.078 0.000 1.265 86 I CB 0.645 38.624 38.000 -0.034 0.000 1.387 86 I HN 0.327 nan 8.210 nan 0.000 0.475 87 F N 6.421 126.396 119.950 0.041 0.000 2.332 87 F HA 0.318 4.847 4.527 0.002 0.000 0.368 87 F C 1.371 177.193 175.800 0.037 0.000 1.110 87 F CA -0.550 57.473 58.000 0.038 0.000 1.087 87 F CB 1.291 40.319 39.000 0.047 0.000 1.235 87 F HN 0.470 nan 8.300 nan 0.000 0.470 88 K N 1.850 122.333 120.400 0.140 0.000 2.015 88 K HA -0.302 4.019 4.320 0.002 0.000 0.220 88 K C 0.341 177.016 176.600 0.125 0.000 1.055 88 K CA 2.360 58.708 56.287 0.101 0.000 0.951 88 K CB -0.188 32.348 32.500 0.061 0.000 0.725 88 K HN 0.739 nan 8.250 nan 0.000 0.449 89 D N -0.318 120.171 120.400 0.147 0.000 2.705 89 D HA -0.128 4.512 4.640 0.002 0.000 0.240 89 D C 0.664 177.011 176.300 0.079 0.000 1.137 89 D CA 0.913 54.987 54.000 0.124 0.000 0.677 89 D CB -0.712 40.167 40.800 0.131 0.000 1.049 89 D HN 0.611 nan 8.370 nan 0.000 0.427 90 E N 0.160 120.396 120.200 0.061 0.000 2.338 90 E HA -0.193 4.158 4.350 0.002 0.000 0.197 90 E C 1.257 177.873 176.600 0.027 0.000 1.007 90 E CA 1.282 57.703 56.400 0.035 0.000 0.849 90 E CB -0.110 29.600 29.700 0.016 0.000 0.774 90 E HN 0.650 nan 8.360 nan 0.000 0.506 91 E N 1.419 121.641 120.200 0.036 0.000 2.152 91 E HA -0.050 4.301 4.350 0.002 0.000 0.192 91 E C 0.427 177.047 176.600 0.034 0.000 0.983 91 E CA 0.674 57.091 56.400 0.028 0.000 0.818 91 E CB -0.191 29.528 29.700 0.031 0.000 0.758 91 E HN 0.292 nan 8.360 nan 0.000 0.467 92 N N -0.264 118.464 118.700 0.047 0.000 2.741 92 N HA -0.210 4.531 4.740 0.002 0.000 0.251 92 N C 0.649 176.191 175.510 0.053 0.000 1.112 92 N CA 1.164 54.243 53.050 0.049 0.000 0.750 92 N CB -1.375 37.135 38.487 0.039 0.000 1.119 92 N HN 0.466 nan 8.380 nan 0.000 0.561 93 T N -4.310 110.279 114.554 0.059 0.000 3.037 93 T HA 0.354 4.705 4.350 0.002 0.000 0.252 93 T C 1.491 176.247 174.700 0.094 0.000 1.073 93 T CA 1.416 63.558 62.100 0.071 0.000 1.091 93 T CB 0.708 69.615 68.868 0.065 0.000 0.935 93 T HN 0.599 nan 8.240 nan 0.000 0.488 94 G N 0.933 109.783 108.800 0.082 0.000 2.176 94 G HA2 -0.204 3.756 3.960 0.002 0.000 0.253 94 G HA3 -0.204 3.756 3.960 0.002 0.000 0.253 94 G C 1.239 176.189 174.900 0.083 0.000 0.979 94 G CA 0.433 45.569 45.100 0.061 0.000 0.641 94 G HN 1.099 nan 8.290 nan 0.000 0.530 95 A N 0.346 123.256 122.820 0.150 0.000 1.948 95 A HA -0.073 4.248 4.320 0.002 0.000 0.220 95 A C 2.024 179.753 177.584 0.241 0.000 1.177 95 A CA 2.495 54.690 52.037 0.263 0.000 0.636 95 A CB -0.475 18.610 19.000 0.141 0.000 0.815 95 A HN 0.442 nan 8.150 nan 0.000 0.449 96 D N -0.479 120.015 120.400 0.156 0.000 2.116 96 D HA -0.169 4.472 4.640 0.002 0.000 0.193 96 D C 2.136 178.483 176.300 0.077 0.000 0.998 96 D CA 1.412 55.533 54.000 0.200 0.000 0.836 96 D CB -0.320 40.659 40.800 0.298 0.000 0.951 96 D HN 0.534 nan 8.370 nan 0.000 0.449 97 R N -0.196 120.133 120.500 -0.286 0.000 2.237 97 R HA 0.046 4.387 4.340 0.002 0.000 0.219 97 R C 0.602 176.738 176.300 -0.273 0.000 1.080 97 R CA 0.112 55.845 56.100 -0.613 0.000 0.995 97 R CB -0.108 29.680 30.300 -0.854 0.000 0.875 97 R HN 0.208 nan 8.270 nan 0.000 0.462 98 L N 3.081 124.252 121.223 -0.087 0.000 2.369 98 L HA 0.231 4.572 4.340 0.002 0.000 0.279 98 L C 0.304 177.123 176.870 -0.085 0.000 1.108 98 L CA 0.152 54.927 54.840 -0.108 0.000 0.852 98 L CB 0.468 42.511 42.059 -0.026 0.000 1.169 98 L HN 0.129 nan 8.230 nan 0.000 0.452 99 M N 1.233 120.734 119.600 -0.165 0.000 2.721 99 M HA 0.506 4.987 4.480 0.002 0.000 0.271 99 M C -0.319 175.875 176.300 -0.176 0.000 1.259 99 M CA -0.884 54.344 55.300 -0.120 0.000 0.835 99 M CB 2.002 34.597 32.600 -0.008 0.000 1.689 99 M HN 0.357 nan 8.290 nan 0.000 0.470 100 T N -1.440 113.027 114.554 -0.143 0.000 2.726 100 T HA 0.171 4.522 4.350 0.002 0.000 0.294 100 T C 0.719 175.355 174.700 -0.107 0.000 1.013 100 T CA 0.149 62.164 62.100 -0.142 0.000 0.996 100 T CB 1.012 69.809 68.868 -0.118 0.000 1.016 100 T HN 0.826 nan 8.240 nan 0.000 0.529 101 Q N 0.123 119.861 119.800 -0.102 0.000 2.079 101 Q HA -0.041 4.300 4.340 0.002 0.000 0.200 101 Q C 2.461 178.411 176.000 -0.082 0.000 0.974 101 Q CA 1.698 57.450 55.803 -0.085 0.000 0.840 101 Q CB -0.379 28.312 28.738 -0.078 0.000 0.898 101 Q HN 0.780 nan 8.270 nan 0.000 0.430 102 R N -0.981 119.467 120.500 -0.087 0.000 2.081 102 R HA -0.123 4.218 4.340 0.002 0.000 0.235 102 R C 2.454 178.675 176.300 -0.131 0.000 1.131 102 R CA 1.485 57.522 56.100 -0.104 0.000 0.960 102 R CB -0.870 29.375 30.300 -0.091 0.000 0.856 102 R HN 0.486 nan 8.270 nan 0.000 0.436 103 C N 0.916 120.166 119.300 -0.083 0.000 2.429 103 C HA -0.045 4.416 4.460 0.002 0.000 0.277 103 C C 2.551 177.524 174.990 -0.029 0.000 1.262 103 C CA 0.904 59.901 59.018 -0.035 0.000 1.733 103 C CB -0.743 27.017 27.740 0.033 0.000 2.010 103 C HN 0.504 nan 8.230 nan 0.000 0.483 104 K N 0.409 120.789 120.400 -0.033 0.000 2.001 104 K HA -0.180 4.140 4.320 0.002 0.000 0.214 104 K C 1.669 178.241 176.600 -0.047 0.000 1.050 104 K CA 2.356 58.634 56.287 -0.015 0.000 0.934 104 K CB -0.421 32.058 32.500 -0.035 0.000 0.718 104 K HN 0.523 nan 8.250 nan 0.000 0.443 105 D N 0.733 121.080 120.400 -0.088 0.000 2.126 105 D HA -0.195 4.445 4.640 0.002 0.000 0.190 105 D C 1.833 178.036 176.300 -0.161 0.000 1.001 105 D CA 1.359 55.295 54.000 -0.106 0.000 0.841 105 D CB -0.146 40.584 40.800 -0.116 0.000 0.949 105 D HN 0.114 nan 8.370 nan 0.000 0.446 106 K N 0.237 120.448 120.400 -0.315 0.000 2.155 106 K HA -0.030 4.291 4.320 0.002 0.000 0.203 106 K C 2.148 178.566 176.600 -0.302 0.000 1.052 106 K CA 0.097 56.054 56.287 -0.549 0.000 0.948 106 K CB -0.733 30.974 32.500 -1.323 0.000 0.728 106 K HN 0.170 nan 8.250 nan 0.000 0.448 107 L N 1.904 123.082 121.223 -0.074 0.000 2.056 107 L HA -0.099 4.242 4.340 0.002 0.000 0.207 107 L C 1.502 178.434 176.870 0.104 0.000 1.078 107 L CA 1.660 56.625 54.840 0.209 0.000 0.749 107 L CB -0.570 41.624 42.059 0.227 0.000 0.901 107 L HN 0.090 nan 8.230 nan 0.000 0.433 108 N N 0.148 118.875 118.700 0.045 0.000 2.142 108 N HA -0.114 4.627 4.740 0.002 0.000 0.186 108 N C 1.857 177.381 175.510 0.023 0.000 1.023 108 N CA 1.513 54.586 53.050 0.038 0.000 0.852 108 N CB -0.540 37.962 38.487 0.024 0.000 0.998 108 N HN 0.496 nan 8.380 nan 0.000 0.424 109 A N 1.015 123.832 122.820 -0.005 0.000 1.908 109 A HA -0.112 4.209 4.320 0.002 0.000 0.218 109 A C 2.216 179.816 177.584 0.025 0.000 1.181 109 A CA 1.105 53.139 52.037 -0.006 0.000 0.627 109 A CB -0.790 18.186 19.000 -0.040 0.000 0.818 109 A HN 0.252 nan 8.150 nan 0.000 0.445 110 L N -0.222 121.041 121.223 0.066 0.000 2.046 110 L HA -0.063 4.278 4.340 0.002 0.000 0.208 110 L C 2.666 179.579 176.870 0.071 0.000 1.077 110 L CA 2.108 57.010 54.840 0.104 0.000 0.747 110 L CB -0.856 41.333 42.059 0.216 0.000 0.896 110 L HN 0.362 nan 8.230 nan 0.000 0.432 111 A N -0.073 122.784 122.820 0.063 0.000 1.892 111 A HA -0.256 4.065 4.320 0.002 0.000 0.218 111 A C 2.291 179.901 177.584 0.044 0.000 1.188 111 A CA 2.406 54.472 52.037 0.048 0.000 0.631 111 A CB -0.968 18.060 19.000 0.046 0.000 0.822 111 A HN 0.520 nan 8.150 nan 0.000 0.447 112 I N 0.478 121.067 120.570 0.032 0.000 2.099 112 I HA -0.287 3.884 4.170 0.002 0.000 0.239 112 I C 2.916 179.038 176.117 0.009 0.000 1.066 112 I CA 1.894 63.206 61.300 0.019 0.000 1.324 112 I CB -0.305 37.700 38.000 0.009 0.000 1.037 112 I HN 0.530 nan 8.210 nan 0.000 0.401 113 S N -0.069 115.632 115.700 0.001 0.000 2.447 113 S HA -0.077 4.394 4.470 0.002 0.000 0.233 113 S C 1.901 176.471 174.600 -0.051 0.000 1.006 113 S CA 0.797 58.977 58.200 -0.033 0.000 0.957 113 S CB -0.678 62.501 63.200 -0.036 0.000 0.773 113 S HN 0.239 nan 8.310 nan 0.000 0.507 114 V N 2.165 122.092 119.914 0.023 0.000 2.270 114 V HA -0.140 3.981 4.120 0.002 0.000 0.245 114 V C 2.649 178.818 176.094 0.126 0.000 1.043 114 V CA 2.197 64.564 62.300 0.112 0.000 1.014 114 V CB -0.733 31.203 31.823 0.189 0.000 0.645 114 V HN 0.483 nan 8.190 nan 0.000 0.447 115 M N 0.119 119.772 119.600 0.089 0.000 2.065 115 M HA -0.208 4.273 4.480 0.002 0.000 0.259 115 M C 2.206 178.526 176.300 0.033 0.000 1.071 115 M CA 2.048 57.398 55.300 0.083 0.000 1.109 115 M CB -0.854 31.781 32.600 0.057 0.000 1.313 115 M HN 0.335 nan 8.290 nan 0.000 0.408 116 N N 0.348 119.039 118.700 -0.015 0.000 2.091 116 N HA -0.247 4.494 4.740 0.002 0.000 0.193 116 N C 1.668 177.102 175.510 -0.128 0.000 1.021 116 N CA 1.630 54.646 53.050 -0.056 0.000 0.862 116 N CB -0.525 37.923 38.487 -0.065 0.000 1.018 116 N HN 0.386 nan 8.380 nan 0.000 0.429 117 Q N -0.791 118.865 119.800 -0.240 0.000 2.083 117 Q HA -0.024 4.317 4.340 0.002 0.000 0.198 117 Q C -0.324 175.323 176.000 -0.590 0.000 0.969 117 Q CA 1.033 56.501 55.803 -0.559 0.000 0.838 117 Q CB 0.211 28.346 28.738 -1.004 0.000 0.900 117 Q HN 0.338 nan 8.270 nan 0.000 0.436 118 W N 1.305 122.610 121.300 0.008 0.000 2.423 118 W HA 0.389 5.048 4.660 -0.001 0.000 0.286 118 W C -2.563 173.961 176.519 0.008 0.000 1.001 118 W CA -2.522 54.829 57.345 0.009 0.000 1.643 118 W CB 0.587 30.054 29.460 0.012 0.000 1.593 118 W HN 0.031 nan 8.180 nan 0.000 0.403 119 P HA 0.079 nan 4.420 nan 0.000 0.264 119 P C 1.081 178.447 177.300 0.110 0.000 1.183 119 P CA 2.071 65.234 63.100 0.106 0.000 0.763 119 P CB 0.855 32.594 31.700 0.064 0.000 0.807 120 G N 0.993 109.845 108.800 0.087 0.000 2.358 120 G HA2 -0.217 3.744 3.960 0.002 0.000 0.224 120 G HA3 -0.217 3.744 3.960 0.002 0.000 0.224 120 G C 0.044 174.986 174.900 0.071 0.000 1.073 120 G CA -0.059 45.082 45.100 0.069 0.000 0.635 120 G HN 0.554 nan 8.290 nan 0.000 0.509 121 V N 1.931 121.910 119.914 0.107 0.000 2.686 121 V HA 0.626 4.747 4.120 0.002 0.000 0.295 121 V C 0.522 176.681 176.094 0.108 0.000 1.057 121 V CA -0.025 62.332 62.300 0.095 0.000 1.012 121 V CB 1.588 33.475 31.823 0.106 0.000 1.006 121 V HN 0.425 nan 8.190 nan 0.000 0.477 122 K N 2.085 122.525 120.400 0.066 0.000 2.395 122 K HA 0.609 4.930 4.320 0.002 0.000 0.245 122 K C -1.157 175.462 176.600 0.032 0.000 1.017 122 K CA -1.092 55.229 56.287 0.057 0.000 0.852 122 K CB 2.066 34.586 32.500 0.034 0.000 1.311 122 K HN 0.410 nan 8.250 nan 0.000 0.452 123 L N 1.610 122.841 121.223 0.013 0.000 2.397 123 L HA 0.269 4.610 4.340 0.002 0.000 0.271 123 L C -0.373 176.431 176.870 -0.110 0.000 1.148 123 L CA 0.547 55.366 54.840 -0.035 0.000 0.825 123 L CB 0.489 42.528 42.059 -0.032 0.000 1.117 123 L HN 0.554 nan 8.230 nan 0.000 0.456 124 R N 3.711 124.124 120.500 -0.145 0.000 2.532 124 R HA 0.623 4.964 4.340 0.002 0.000 0.297 124 R C -1.942 174.219 176.300 -0.232 0.000 0.984 124 R CA -0.723 55.265 56.100 -0.186 0.000 0.884 124 R CB 1.633 31.864 30.300 -0.114 0.000 1.182 124 R HN 0.535 nan 8.270 nan 0.000 0.442 125 V N 4.483 124.201 119.914 -0.327 0.000 2.370 125 V HA 0.172 4.293 4.120 0.002 0.000 0.279 125 V C 1.156 177.182 176.094 -0.112 0.000 1.029 125 V CA -0.180 61.966 62.300 -0.257 0.000 0.870 125 V CB 1.369 32.956 31.823 -0.394 0.000 0.984 125 V HN 1.054 nan 8.190 nan 0.000 0.451 126 T N 1.249 115.754 114.554 -0.081 0.000 3.031 126 T HA 0.157 4.508 4.350 0.002 0.000 0.254 126 T C 0.464 175.165 174.700 0.003 0.000 1.060 126 T CA 0.180 62.256 62.100 -0.040 0.000 1.135 126 T CB 0.399 69.221 68.868 -0.075 0.000 0.896 126 T HN 0.499 nan 8.240 nan 0.000 0.472 127 E N -0.013 120.191 120.200 0.006 0.000 2.278 127 E HA 0.618 4.969 4.350 0.002 0.000 0.272 127 E C -0.006 176.691 176.600 0.161 0.000 0.890 127 E CA -0.486 55.952 56.400 0.064 0.000 0.770 127 E CB 1.481 31.170 29.700 -0.020 0.000 1.212 127 E HN 0.233 nan 8.360 nan 0.000 0.415 128 G N 2.610 111.542 108.800 0.219 0.000 3.410 128 G HA2 0.151 4.111 3.960 0.002 0.000 0.189 128 G HA3 0.151 4.111 3.960 0.002 0.000 0.189 128 G C -1.037 174.082 174.900 0.365 0.000 1.404 128 G CA -0.615 44.660 45.100 0.292 0.000 0.898 128 G HN 0.507 nan 8.290 nan 0.000 0.650 129 W N 2.074 123.460 121.300 0.143 0.000 2.308 129 W HA 0.484 5.145 4.660 0.001 0.000 0.324 129 W C -0.676 175.936 176.519 0.155 0.000 1.387 129 W CA -1.023 56.403 57.345 0.134 0.000 1.250 129 W CB 0.502 30.021 29.460 0.097 0.000 1.257 129 W HN 0.309 nan 8.180 nan 0.000 0.554 130 D N 4.176 124.415 120.400 -0.269 0.000 2.274 130 D HA 0.096 4.737 4.640 0.002 0.000 0.239 130 D C 0.554 176.511 176.300 -0.572 0.000 1.104 130 D CA 0.032 53.838 54.000 -0.323 0.000 0.840 130 D CB 1.250 41.982 40.800 -0.112 0.000 1.100 130 D HN 0.625 nan 8.370 nan 0.000 0.477 131 E N 1.965 121.829 120.200 -0.560 0.000 2.340 131 E HA -0.033 4.318 4.350 0.002 0.000 0.198 131 E C 0.613 177.142 176.600 -0.118 0.000 0.961 131 E CA 0.059 56.196 56.400 -0.438 0.000 0.905 131 E CB 0.437 29.836 29.700 -0.501 0.000 0.884 131 E HN 0.536 nan 8.360 nan 0.000 0.491 132 D N -0.014 120.353 120.400 -0.056 0.000 2.178 132 D HA -0.075 4.566 4.640 0.002 0.000 0.202 132 D C 1.165 177.524 176.300 0.099 0.000 0.974 132 D CA 1.369 55.394 54.000 0.041 0.000 0.841 132 D CB 0.129 41.001 40.800 0.120 0.000 0.953 132 D HN 0.349 nan 8.370 nan 0.000 0.478 133 G N 1.691 110.591 108.800 0.167 0.000 2.171 133 G HA2 -0.246 3.715 3.960 0.002 0.000 0.238 133 G HA3 -0.246 3.715 3.960 0.002 0.000 0.238 133 G C 0.421 175.431 174.900 0.183 0.000 1.039 133 G CA 0.350 45.610 45.100 0.267 0.000 0.759 133 G HN 0.635 nan 8.290 nan 0.000 0.501 134 H N -0.769 118.284 119.070 -0.028 0.000 2.550 134 H HA 0.358 4.915 4.556 0.001 0.000 0.304 134 H C -0.381 174.726 175.328 -0.369 0.000 1.086 134 H CA -0.110 55.833 56.048 -0.177 0.000 1.089 134 H CB 0.117 29.742 29.762 -0.230 0.000 1.528 134 H HN 0.498 nan 8.280 nan 0.000 0.539 135 H N 0.598 119.590 119.070 -0.131 0.000 2.538 135 H HA 0.219 4.776 4.556 0.001 0.000 0.353 135 H C -0.032 175.344 175.328 0.081 0.000 1.109 135 H CA -0.776 55.185 56.048 -0.145 0.000 1.192 135 H CB 2.172 31.672 29.762 -0.437 0.000 1.555 135 H HN 0.188 nan 8.280 nan 0.000 0.518 136 S N 1.985 117.791 115.700 0.177 0.000 2.553 136 S HA -0.082 4.389 4.470 0.002 0.000 0.293 136 S C 0.355 175.071 174.600 0.192 0.000 1.296 136 S CA 0.111 58.396 58.200 0.142 0.000 1.046 136 S CB 0.149 63.401 63.200 0.086 0.000 0.810 136 S HN 0.488 nan 8.310 nan 0.000 0.505 137 E N 2.158 122.428 120.200 0.117 0.000 2.568 137 E HA -0.065 4.286 4.350 0.002 0.000 0.262 137 E C 0.336 176.909 176.600 -0.045 0.000 0.961 137 E CA 0.395 56.825 56.400 0.050 0.000 0.945 137 E CB 0.105 29.776 29.700 -0.049 0.000 0.924 137 E HN 0.542 nan 8.360 nan 0.000 0.467 138 E N 0.080 120.160 120.200 -0.198 0.000 2.833 138 E HA -0.176 4.175 4.350 0.002 0.000 0.289 138 E C -0.732 175.823 176.600 -0.075 0.000 0.980 138 E CA 0.243 56.272 56.400 -0.619 0.000 0.897 138 E CB -1.353 28.002 29.700 -0.574 0.000 1.440 138 E HN 0.353 nan 8.360 nan 0.000 0.410 139 S N -0.063 115.769 115.700 0.220 0.000 2.565 139 S HA 0.360 4.831 4.470 0.002 0.000 0.274 139 S C 1.404 176.142 174.600 0.231 0.000 1.309 139 S CA -0.518 57.759 58.200 0.127 0.000 1.043 139 S CB 0.729 63.885 63.200 -0.074 0.000 0.939 139 S HN 0.319 nan 8.310 nan 0.000 0.504 140 L N 4.292 125.595 121.223 0.133 0.000 2.551 140 L HA -0.025 4.316 4.340 0.002 0.000 0.228 140 L C 1.840 178.704 176.870 -0.009 0.000 1.153 140 L CA 0.491 55.392 54.840 0.103 0.000 0.851 140 L CB -0.576 41.511 42.059 0.046 0.000 0.959 140 L HN 0.777 nan 8.230 nan 0.000 0.451 141 H N -0.872 118.146 119.070 -0.087 0.000 2.423 141 H HA -0.137 4.420 4.556 0.001 0.000 0.297 141 H C 1.897 177.277 175.328 0.087 0.000 1.075 141 H CA 1.483 57.438 56.048 -0.156 0.000 1.342 141 H CB 0.006 29.390 29.762 -0.629 0.000 1.395 141 H HN 0.331 nan 8.280 nan 0.000 0.530 142 Y N 1.205 121.719 120.300 0.358 0.000 2.497 142 Y HA -0.086 4.465 4.550 0.002 0.000 0.292 142 Y C 1.767 177.951 175.900 0.475 0.000 1.137 142 Y CA 0.718 59.065 58.100 0.413 0.000 1.285 142 Y CB 0.069 38.758 38.460 0.383 0.000 0.991 142 Y HN 0.317 nan 8.280 nan 0.000 0.556 143 E N -1.598 118.845 120.200 0.405 0.000 2.526 143 E HA 0.250 4.601 4.350 0.002 0.000 0.208 143 E C 1.317 177.919 176.600 0.004 0.000 0.997 143 E CA 0.405 56.892 56.400 0.145 0.000 0.961 143 E CB 0.541 30.248 29.700 0.012 0.000 1.030 143 E HN 0.339 nan 8.360 nan 0.000 0.483 144 G N 2.542 111.411 108.800 0.116 0.000 2.160 144 G HA2 -0.322 3.639 3.960 0.002 0.000 0.244 144 G HA3 -0.322 3.639 3.960 0.002 0.000 0.244 144 G C 0.721 175.613 174.900 -0.013 0.000 1.022 144 G CA 0.234 45.331 45.100 -0.004 0.000 0.741 144 G HN 0.223 nan 8.290 nan 0.000 0.508 145 R N -0.617 119.883 120.500 0.001 0.000 2.437 145 R HA 0.558 4.899 4.340 0.002 0.000 0.257 145 R C 0.754 177.031 176.300 -0.038 0.000 0.927 145 R CA 0.750 56.843 56.100 -0.012 0.000 1.078 145 R CB 0.967 31.263 30.300 -0.007 0.000 1.161 145 R HN 0.787 nan 8.270 nan 0.000 0.529 146 A N 0.961 123.696 122.820 -0.142 0.000 2.486 146 A HA 0.629 4.950 4.320 0.002 0.000 0.300 146 A C -0.711 176.661 177.584 -0.353 0.000 1.048 146 A CA -0.653 51.166 52.037 -0.365 0.000 0.696 146 A CB 1.796 20.430 19.000 -0.610 0.000 1.278 146 A HN -0.008 nan 8.150 nan 0.000 0.405 147 V N -1.092 118.647 119.914 -0.292 0.000 2.925 147 V HA 0.756 4.877 4.120 0.002 0.000 0.311 147 V C -1.466 174.580 176.094 -0.080 0.000 1.104 147 V CA -0.989 61.272 62.300 -0.064 0.000 0.954 147 V CB 2.189 33.975 31.823 -0.062 0.000 1.022 147 V HN 0.718 nan 8.190 nan 0.000 0.427 148 D N 3.508 123.919 120.400 0.018 0.000 2.217 148 D HA 0.721 5.362 4.640 0.002 0.000 0.243 148 D C -0.307 175.900 176.300 -0.155 0.000 1.054 148 D CA 0.116 54.057 54.000 -0.097 0.000 0.838 148 D CB 2.359 42.938 40.800 -0.367 0.000 1.162 148 D HN 0.886 nan 8.370 nan 0.000 0.472 149 I N -1.550 118.917 120.570 -0.172 0.000 2.828 149 I HA 0.713 4.884 4.170 0.002 0.000 0.302 149 I C -0.035 175.892 176.117 -0.318 0.000 1.101 149 I CA -0.748 60.418 61.300 -0.224 0.000 1.031 149 I CB 2.480 40.334 38.000 -0.244 0.000 1.231 149 I HN 0.268 nan 8.210 nan 0.000 0.427 150 T N -0.396 113.967 114.554 -0.320 0.000 2.742 150 T HA 0.629 4.980 4.350 0.002 0.000 0.282 150 T C 0.068 174.619 174.700 -0.249 0.000 1.025 150 T CA -0.307 61.502 62.100 -0.484 0.000 1.020 150 T CB 1.391 70.082 68.868 -0.296 0.000 1.317 150 T HN 0.869 nan 8.240 nan 0.000 0.538 151 T N -0.398 114.078 114.554 -0.130 0.000 2.874 151 T HA 0.376 4.727 4.350 0.002 0.000 0.281 151 T C 1.567 176.244 174.700 -0.037 0.000 0.994 151 T CA -0.117 61.940 62.100 -0.072 0.000 1.015 151 T CB 0.865 69.646 68.868 -0.144 0.000 1.028 151 T HN 0.924 nan 8.240 nan 0.000 0.523 152 S N -0.019 115.659 115.700 -0.036 0.000 2.507 152 S HA -0.105 4.366 4.470 0.002 0.000 0.235 152 S C 1.084 175.676 174.600 -0.015 0.000 0.988 152 S CA 0.728 58.914 58.200 -0.022 0.000 0.944 152 S CB -0.541 62.652 63.200 -0.010 0.000 0.762 152 S HN 0.904 nan 8.310 nan 0.000 0.526 153 D N 0.628 121.011 120.400 -0.028 0.000 2.398 153 D HA 0.079 4.720 4.640 0.002 0.000 0.210 153 D C 0.611 176.896 176.300 -0.025 0.000 1.094 153 D CA -0.282 53.698 54.000 -0.033 0.000 0.839 153 D CB -0.625 40.138 40.800 -0.063 0.000 0.963 153 D HN 0.396 nan 8.370 nan 0.000 0.506 154 R N 0.025 120.539 120.500 0.022 0.000 3.770 154 R HA -0.175 4.166 4.340 0.002 0.000 0.305 154 R C -0.601 175.659 176.300 -0.067 0.000 1.184 154 R CA 0.898 57.042 56.100 0.074 0.000 0.823 154 R CB -2.496 27.836 30.300 0.053 0.000 1.285 154 R HN 0.177 nan 8.270 nan 0.000 0.499 155 D N 1.260 121.578 120.400 -0.137 0.000 2.367 155 D HA 0.030 4.671 4.640 0.002 0.000 0.255 155 D C 1.136 177.105 176.300 -0.551 0.000 1.300 155 D CA 0.038 53.877 54.000 -0.269 0.000 0.959 155 D CB 0.480 41.128 40.800 -0.253 0.000 1.064 155 D HN 0.198 nan 8.370 nan 0.000 0.509 156 R N 1.905 121.991 120.500 -0.689 0.000 2.316 156 R HA -0.098 4.243 4.340 0.002 0.000 0.232 156 R C 1.588 177.469 176.300 -0.698 0.000 1.137 156 R CA 0.642 56.074 56.100 -1.114 0.000 1.012 156 R CB -0.004 29.953 30.300 -0.573 0.000 0.859 156 R HN 0.297 nan 8.270 nan 0.000 0.474 157 S N 0.641 116.099 115.700 -0.403 0.000 2.436 157 S HA -0.008 4.463 4.470 0.002 0.000 0.228 157 S C 1.399 175.927 174.600 -0.120 0.000 1.014 157 S CA 0.844 58.928 58.200 -0.194 0.000 0.950 157 S CB 0.187 63.304 63.200 -0.138 0.000 0.784 157 S HN 0.337 nan 8.310 nan 0.000 0.504 158 K N -0.013 120.260 120.400 -0.213 0.000 2.400 158 K HA 0.082 4.403 4.320 0.002 0.000 0.194 158 K C 1.087 177.742 176.600 0.092 0.000 1.033 158 K CA 0.316 56.497 56.287 -0.177 0.000 1.021 158 K CB -0.066 31.949 32.500 -0.809 0.000 0.808 158 K HN 0.295 nan 8.250 nan 0.000 0.505 159 Y N 1.199 121.416 120.300 -0.139 0.000 2.128 159 Y HA -0.132 4.419 4.550 0.001 0.000 0.284 159 Y C 2.663 178.398 175.900 -0.274 0.000 1.154 159 Y CA 1.057 59.029 58.100 -0.215 0.000 1.149 159 Y CB -1.380 36.930 38.460 -0.250 0.000 0.976 159 Y HN 0.130 nan 8.280 nan 0.000 0.505 160 G N -0.527 108.322 108.800 0.081 0.000 2.469 160 G HA2 -0.325 3.636 3.960 0.002 0.000 0.220 160 G HA3 -0.325 3.636 3.960 0.002 0.000 0.220 160 G C 1.735 176.700 174.900 0.108 0.000 1.136 160 G CA 1.398 46.581 45.100 0.139 0.000 0.759 160 G HN 0.342 nan 8.290 nan 0.000 0.562 161 M N -0.199 119.518 119.600 0.195 0.000 2.288 161 M HA 0.278 4.759 4.480 0.002 0.000 0.266 161 M C 2.119 178.570 176.300 0.252 0.000 1.072 161 M CA 0.722 56.170 55.300 0.247 0.000 1.132 161 M CB -0.407 32.445 32.600 0.421 0.000 1.386 161 M HN 0.146 nan 8.290 nan 0.000 0.432 162 L N 0.565 121.968 121.223 0.301 0.000 2.042 162 L HA -0.061 4.280 4.340 0.002 0.000 0.210 162 L C 2.263 179.146 176.870 0.022 0.000 1.076 162 L CA 2.294 57.258 54.840 0.205 0.000 0.749 162 L CB -1.220 40.872 42.059 0.055 0.000 0.893 162 L HN 0.339 nan 8.230 nan 0.000 0.432 163 A N -0.483 122.296 122.820 -0.069 0.000 1.902 163 A HA -0.243 4.078 4.320 0.002 0.000 0.217 163 A C 2.410 179.973 177.584 -0.035 0.000 1.181 163 A CA 1.696 53.664 52.037 -0.115 0.000 0.623 163 A CB -0.616 18.272 19.000 -0.186 0.000 0.818 163 A HN 0.479 nan 8.150 nan 0.000 0.443 164 R N 0.337 120.841 120.500 0.007 0.000 2.096 164 R HA -0.013 4.328 4.340 0.002 0.000 0.235 164 R C 1.754 178.066 176.300 0.020 0.000 1.127 164 R CA 1.682 57.794 56.100 0.019 0.000 0.968 164 R CB -0.918 29.399 30.300 0.029 0.000 0.861 164 R HN 0.521 nan 8.270 nan 0.000 0.440 165 L N -0.291 120.945 121.223 0.022 0.000 2.093 165 L HA 0.021 4.362 4.340 0.002 0.000 0.208 165 L C 2.483 179.392 176.870 0.064 0.000 1.085 165 L CA 1.176 56.028 54.840 0.021 0.000 0.755 165 L CB -0.689 41.377 42.059 0.012 0.000 0.904 165 L HN 0.288 nan 8.230 nan 0.000 0.435 166 A N -0.206 122.654 122.820 0.067 0.000 1.933 166 A HA -0.121 4.200 4.320 0.002 0.000 0.218 166 A C 2.366 180.082 177.584 0.220 0.000 1.175 166 A CA 1.505 53.635 52.037 0.155 0.000 0.628 166 A CB -0.691 18.271 19.000 -0.064 0.000 0.814 166 A HN 0.184 nan 8.150 nan 0.000 0.444 167 V N -0.143 119.833 119.914 0.103 0.000 2.358 167 V HA -0.235 3.886 4.120 0.002 0.000 0.246 167 V C 2.324 178.468 176.094 0.083 0.000 1.047 167 V CA 2.303 64.660 62.300 0.096 0.000 1.035 167 V CB -0.639 31.215 31.823 0.052 0.000 0.658 167 V HN 0.648 nan 8.190 nan 0.000 0.452 168 E N -0.238 119.997 120.200 0.058 0.000 2.358 168 E HA 0.019 4.370 4.350 0.002 0.000 0.195 168 E C 2.105 178.721 176.600 0.027 0.000 1.010 168 E CA 0.764 57.184 56.400 0.032 0.000 0.856 168 E CB -0.174 29.533 29.700 0.012 0.000 0.795 168 E HN 0.583 nan 8.360 nan 0.000 0.504 169 A N 0.201 123.055 122.820 0.058 0.000 2.168 169 A HA 0.123 4.444 4.320 0.002 0.000 0.215 169 A C 1.733 179.282 177.584 -0.058 0.000 1.152 169 A CA 1.031 53.082 52.037 0.023 0.000 0.716 169 A CB -0.331 18.724 19.000 0.093 0.000 0.794 169 A HN 0.339 nan 8.150 nan 0.000 0.465 170 G N -2.465 106.327 108.800 -0.014 0.000 2.148 170 G HA2 -0.195 3.766 3.960 0.002 0.000 0.203 170 G HA3 -0.195 3.766 3.960 0.002 0.000 0.203 170 G C -0.053 174.791 174.900 -0.094 0.000 0.993 170 G CA -0.210 44.852 45.100 -0.062 0.000 0.661 170 G HN 0.261 nan 8.290 nan 0.000 0.518 171 F N 1.732 121.683 119.950 0.001 0.000 2.578 171 F HA 0.244 4.772 4.527 0.001 0.000 0.376 171 F C 1.614 177.442 175.800 0.046 0.000 1.085 171 F CA 0.473 58.478 58.000 0.008 0.000 1.260 171 F CB 0.658 39.649 39.000 -0.015 0.000 1.095 171 F HN 0.027 nan 8.300 nan 0.000 0.573 172 D N 1.726 122.274 120.400 0.246 0.000 2.269 172 D HA -0.138 4.503 4.640 0.002 0.000 0.208 172 D C -0.231 176.272 176.300 0.338 0.000 0.963 172 D CA 1.219 55.346 54.000 0.212 0.000 0.864 172 D CB 0.126 41.013 40.800 0.144 0.000 0.936 172 D HN 0.487 nan 8.370 nan 0.000 0.505 173 W N 0.722 122.101 121.300 0.132 0.000 3.211 173 W HA 0.353 5.013 4.660 0.001 0.000 0.335 173 W C -1.669 174.927 176.519 0.129 0.000 1.113 173 W CA -0.648 56.768 57.345 0.119 0.000 1.235 173 W CB 1.079 30.587 29.460 0.080 0.000 1.365 173 W HN -0.473 nan 8.180 nan 0.000 0.476 174 V N 6.538 126.257 119.914 -0.325 0.000 2.555 174 V HA 0.498 4.619 4.120 0.002 0.000 0.302 174 V C -1.536 174.256 176.094 -0.504 0.000 1.038 174 V CA -0.919 61.185 62.300 -0.327 0.000 0.887 174 V CB 1.618 33.348 31.823 -0.155 0.000 0.991 174 V HN 0.319 nan 8.190 nan 0.000 0.434 175 Y N 4.302 124.310 120.300 -0.486 0.000 2.362 175 Y HA 0.424 4.974 4.550 -0.000 0.000 0.326 175 Y C -1.003 174.863 175.900 -0.058 0.000 1.083 175 Y CA -1.721 56.152 58.100 -0.379 0.000 1.073 175 Y CB 1.391 39.458 38.460 -0.655 0.000 1.211 175 Y HN 0.660 nan 8.280 nan 0.000 0.433 176 Y N 6.054 126.129 120.300 -0.376 0.000 2.734 176 Y HA 0.135 4.686 4.550 0.002 0.000 0.353 176 Y C 1.550 176.955 175.900 -0.826 0.000 1.244 176 Y CA 0.427 58.282 58.100 -0.409 0.000 1.950 176 Y CB -0.377 37.979 38.460 -0.174 0.000 2.028 176 Y HN 0.886 nan 8.280 nan 0.000 0.421 177 E N 0.723 120.416 120.200 -0.846 0.000 2.118 177 E HA -0.127 4.224 4.350 0.002 0.000 0.195 177 E C 0.446 176.782 176.600 -0.441 0.000 0.992 177 E CA 1.061 56.868 56.400 -0.989 0.000 0.804 177 E CB 0.247 29.706 29.700 -0.402 0.000 0.741 177 E HN 0.434 nan 8.360 nan 0.000 0.458 178 S N -2.074 113.457 115.700 -0.282 0.000 2.651 178 S HA 0.304 4.775 4.470 0.002 0.000 0.279 178 S C -0.102 174.673 174.600 0.293 0.000 1.148 178 S CA -0.797 57.402 58.200 -0.002 0.000 0.837 178 S CB 1.577 64.633 63.200 -0.240 0.000 1.138 178 S HN 0.055 nan 8.310 nan 0.000 0.478 179 K N 0.749 121.308 120.400 0.265 0.000 2.365 179 K HA 0.219 4.540 4.320 0.002 0.000 0.199 179 K C 1.314 178.073 176.600 0.265 0.000 1.045 179 K CA 1.061 57.445 56.287 0.162 0.000 0.962 179 K CB -0.094 32.303 32.500 -0.171 0.000 0.759 179 K HN 0.573 nan 8.250 nan 0.000 0.469 180 A N 0.956 123.911 122.820 0.225 0.000 2.387 180 A HA 0.062 4.383 4.320 0.002 0.000 0.234 180 A C -0.124 177.667 177.584 0.345 0.000 1.253 180 A CA -0.147 52.087 52.037 0.327 0.000 0.894 180 A CB -0.311 18.817 19.000 0.215 0.000 0.963 180 A HN 0.453 nan 8.150 nan 0.000 0.508 181 H N -2.105 117.049 119.070 0.140 0.000 2.961 181 H HA 0.274 4.832 4.556 0.003 0.000 0.278 181 H C -2.240 172.983 175.328 -0.175 0.000 1.338 181 H CA -1.030 54.917 56.048 -0.169 0.000 1.373 181 H CB -0.143 29.568 29.762 -0.084 0.000 1.915 181 H HN -0.096 nan 8.280 nan 0.000 0.500 182 I N 2.740 123.221 120.570 -0.147 0.000 2.353 182 I HA 0.151 4.322 4.170 0.002 0.000 0.293 182 I C 0.377 176.534 176.117 0.066 0.000 0.992 182 I CA -0.057 61.144 61.300 -0.165 0.000 1.268 182 I CB 0.570 38.369 38.000 -0.334 0.000 1.387 182 I HN 0.685 nan 8.210 nan 0.000 0.478 183 H N 5.343 124.411 119.070 -0.003 0.000 2.517 183 H HA 0.564 5.121 4.556 0.001 0.000 0.317 183 H C -1.098 174.174 175.328 -0.093 0.000 1.080 183 H CA -0.196 55.886 56.048 0.056 0.000 1.301 183 H CB 1.055 30.965 29.762 0.246 0.000 1.425 183 H HN 0.651 nan 8.280 nan 0.000 0.471 184 C N 3.952 122.862 119.300 -0.650 0.000 2.712 184 C HA 0.785 5.246 4.460 0.002 0.000 0.308 184 C C -0.668 173.988 174.990 -0.557 0.000 1.201 184 C CA -0.792 57.836 59.018 -0.651 0.000 1.554 184 C CB 0.741 27.761 27.740 -1.201 0.000 2.117 184 C HN 0.967 nan 8.230 nan 0.000 0.480 185 S N 0.301 115.943 115.700 -0.097 0.000 2.607 185 S HA 0.917 5.388 4.470 0.002 0.000 0.273 185 S C -0.948 173.822 174.600 0.283 0.000 1.148 185 S CA -0.600 57.646 58.200 0.078 0.000 0.833 185 S CB 1.236 64.477 63.200 0.067 0.000 1.130 185 S HN 1.878 nan 8.310 nan 0.000 0.470 186 V N -1.466 118.554 119.914 0.177 0.000 2.962 186 V HA 0.680 4.801 4.120 0.002 0.000 0.313 186 V C -0.454 175.670 176.094 0.050 0.000 1.099 186 V CA -1.303 61.062 62.300 0.110 0.000 0.971 186 V CB 1.191 33.029 31.823 0.025 0.000 1.028 186 V HN 1.045 nan 8.190 nan 0.000 0.430 187 K N 1.729 122.146 120.400 0.029 0.000 2.455 187 K HA 0.477 4.798 4.320 0.002 0.000 0.269 187 K C 0.340 176.930 176.600 -0.017 0.000 0.972 187 K CA 0.555 56.845 56.287 0.004 0.000 0.938 187 K CB 0.461 32.959 32.500 -0.003 0.000 0.931 187 K HN 1.109 nan 8.250 nan 0.000 0.507 188 A N 2.253 125.057 122.820 -0.026 0.000 2.304 188 A HA 0.245 4.566 4.320 0.002 0.000 0.301 188 A C -0.352 177.206 177.584 -0.042 0.000 1.132 188 A CA -0.422 51.589 52.037 -0.043 0.000 0.819 188 A CB 0.497 19.467 19.000 -0.051 0.000 1.094 188 A HN 0.736 nan 8.150 nan 0.000 0.492 189 E N 0.000 120.170 120.200 -0.049 0.000 2.725 189 E HA 0.000 4.351 4.350 0.002 0.000 0.291 189 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 189 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 189 E HN 0.000 nan 8.360 nan 0.000 0.440