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 3b8o_1_C DATA FIRST_RESID 55 DATA SEQUENCE EWSSTAITDR PTVNXLGGYY SQQQFLRNLD VXXXXXXXXX PSVXDEAYKE DATA SEQUENCE FVXQLASWDT RREFWLQTDY YKQRXVGNSK ADAALLDEXI NNIQFIPGDF DATA SEQUENCE TRAVNDSVKL IAETAPDANN LLRQYVAFAS QRAASHLNDE LKGAWAARTI DATA SEQUENCE QXKAQVKRQE EVAKAIYDRR XNSIEQXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XQARLENLQA VGPAFDLDYD QNRAXLNTLN VGPTLDPRFQ DATA SEQUENCE TYRYLRTPEE PVKRD 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 55 E HA 0.000 nan 4.350 nan 0.000 0.291 55 E C 0.000 176.460 176.600 -0.233 0.000 1.382 55 E CA 0.000 56.352 56.400 -0.081 0.000 0.976 55 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 56 W N 2.475 123.788 121.300 0.022 0.000 2.819 56 W HA 0.694 5.353 4.660 -0.001 0.000 0.337 56 W C -0.398 176.129 176.519 0.013 0.000 1.077 56 W CA -0.528 56.827 57.345 0.017 0.000 1.226 56 W CB 2.087 31.560 29.460 0.022 0.000 1.419 56 W HN 0.074 nan 8.180 nan 0.000 0.502 57 S N 0.964 116.798 115.700 0.224 0.000 2.540 57 S HA 0.841 5.310 4.470 -0.001 0.000 0.275 57 S C -1.087 173.578 174.600 0.108 0.000 1.123 57 S CA -0.697 57.578 58.200 0.125 0.000 0.907 57 S CB 2.012 65.252 63.200 0.066 0.000 1.081 57 S HN 0.289 nan 8.310 nan 0.000 0.476 58 S N 0.763 116.508 115.700 0.075 0.000 2.600 58 S HA 0.897 5.366 4.470 -0.001 0.000 0.300 58 S C -0.934 173.690 174.600 0.040 0.000 1.087 58 S CA -0.441 57.790 58.200 0.052 0.000 0.965 58 S CB 1.835 65.058 63.200 0.038 0.000 1.089 58 S HN 0.881 nan 8.310 nan 0.000 0.496 59 T N 1.788 116.360 114.554 0.031 0.000 2.912 59 T HA 0.787 5.136 4.350 -0.001 0.000 0.299 59 T C -1.169 173.553 174.700 0.036 0.000 1.052 59 T CA -0.445 61.677 62.100 0.036 0.000 0.996 59 T CB 1.636 70.520 68.868 0.027 0.000 1.070 59 T HN 0.759 nan 8.240 nan 0.000 0.465 60 A N 2.573 125.443 122.820 0.083 0.000 2.475 60 A HA 0.919 5.239 4.320 -0.001 0.000 0.301 60 A C -1.403 176.290 177.584 0.181 0.000 1.059 60 A CA -0.706 51.412 52.037 0.135 0.000 0.710 60 A CB 1.145 20.295 19.000 0.249 0.000 1.288 60 A HN 0.803 nan 8.150 nan 0.000 0.408 61 I N 1.696 122.397 120.570 0.218 0.000 2.498 61 I HA 0.527 4.696 4.170 -0.001 0.000 0.290 61 I C 0.143 176.438 176.117 0.295 0.000 1.032 61 I CA -0.426 60.999 61.300 0.208 0.000 1.073 61 I CB 2.631 40.706 38.000 0.126 0.000 1.251 61 I HN 0.847 nan 8.210 nan 0.000 0.426 62 T N 0.514 115.255 114.554 0.311 0.000 2.926 62 T HA 0.724 5.073 4.350 -0.001 0.000 0.289 62 T C -1.020 173.812 174.700 0.220 0.000 1.054 62 T CA -0.648 61.650 62.100 0.328 0.000 1.015 62 T CB 2.882 72.022 68.868 0.452 0.000 1.167 62 T HN 0.495 nan 8.240 nan 0.000 0.526 63 D N -0.930 119.477 120.400 0.012 0.000 2.643 63 D HA 0.317 4.956 4.640 -0.001 0.000 0.283 63 D C -0.683 175.137 176.300 -0.801 0.000 1.242 63 D CA -0.895 52.857 54.000 -0.413 0.000 0.863 63 D CB 1.725 42.408 40.800 -0.195 0.000 1.382 63 D HN 0.842 nan 8.370 nan 0.000 0.444 64 R N 0.666 120.513 120.500 -1.090 0.000 2.638 64 R HA 0.259 4.598 4.340 -0.001 0.000 0.268 64 R C -2.054 174.094 176.300 -0.254 0.000 1.006 64 R CA -0.785 54.943 56.100 -0.619 0.000 1.088 64 R CB -0.562 29.571 30.300 -0.277 0.000 0.950 64 R HN 0.223 nan 8.270 nan 0.000 0.419 65 P HA 0.042 nan 4.420 nan 0.000 0.275 65 P C -0.361 176.881 177.300 -0.096 0.000 1.266 65 P CA -0.383 62.632 63.100 -0.142 0.000 0.793 65 P CB 0.707 32.346 31.700 -0.101 0.000 1.074 66 T N -3.255 111.233 114.554 -0.109 0.000 2.897 66 T HA 0.266 4.615 4.350 -0.001 0.000 0.278 66 T C 1.542 176.168 174.700 -0.122 0.000 0.981 66 T CA -0.738 61.300 62.100 -0.104 0.000 0.973 66 T CB -0.069 68.734 68.868 -0.108 0.000 1.092 66 T HN 0.086 nan 8.240 nan 0.000 0.543 67 V N 1.415 121.214 119.914 -0.191 0.000 2.287 67 V HA -0.130 3.989 4.120 -0.001 0.000 0.248 67 V C 1.685 177.613 176.094 -0.277 0.000 1.053 67 V CA 1.766 63.849 62.300 -0.361 0.000 1.027 67 V CB -1.473 30.038 31.823 -0.521 0.000 0.646 67 V HN 0.945 nan 8.190 nan 0.000 0.447 71 G N 1.421 110.181 108.800 -0.066 0.000 2.652 71 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.318 71 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.318 71 G C 0.983 175.853 174.900 -0.049 0.000 1.295 71 G CA 0.759 45.832 45.100 -0.044 0.000 0.999 71 G HN 0.475 nan 8.290 nan 0.000 0.548 72 G N -1.182 107.590 108.800 -0.046 0.000 2.448 72 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.219 72 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.219 72 G C 1.515 176.374 174.900 -0.068 0.000 1.127 72 G CA 1.710 46.786 45.100 -0.040 0.000 0.766 72 G HN 0.892 nan 8.290 nan 0.000 0.552 73 Y N 0.255 120.355 120.300 -0.334 0.000 2.165 73 Y HA -0.258 4.291 4.550 -0.001 0.000 0.286 73 Y C 2.385 178.189 175.900 -0.161 0.000 1.155 73 Y CA 1.891 59.764 58.100 -0.378 0.000 1.164 73 Y CB -0.449 37.410 38.460 -1.001 0.000 0.978 73 Y HN 0.275 nan 8.280 nan 0.000 0.513 74 Y N 0.921 121.079 120.300 -0.237 0.000 2.114 74 Y HA -0.275 4.275 4.550 -0.001 0.000 0.284 74 Y C 2.898 178.697 175.900 -0.168 0.000 1.143 74 Y CA 2.446 60.426 58.100 -0.201 0.000 1.135 74 Y CB -0.883 37.530 38.460 -0.077 0.000 0.980 74 Y HN 0.274 nan 8.280 nan 0.000 0.499 75 S N -0.007 115.715 115.700 0.036 0.000 2.402 75 S HA -0.285 4.185 4.470 -0.001 0.000 0.233 75 S C 1.740 176.314 174.600 -0.042 0.000 1.030 75 S CA 1.595 59.789 58.200 -0.010 0.000 1.003 75 S CB -0.600 62.629 63.200 0.049 0.000 0.813 75 S HN 0.636 nan 8.310 nan 0.000 0.477 76 Q N 0.593 120.350 119.800 -0.072 0.000 2.096 76 Q HA -0.043 4.296 4.340 -0.001 0.000 0.197 76 Q C 2.385 178.430 176.000 0.075 0.000 0.964 76 Q CA 1.443 57.292 55.803 0.076 0.000 0.838 76 Q CB -0.420 28.317 28.738 -0.001 0.000 0.906 76 Q HN 0.656 nan 8.270 nan 0.000 0.444 77 Q N 0.930 120.580 119.800 -0.250 0.000 2.119 77 Q HA -0.131 4.208 4.340 -0.001 0.000 0.201 77 Q C 2.044 177.905 176.000 -0.233 0.000 0.972 77 Q CA 1.365 56.988 55.803 -0.300 0.000 0.847 77 Q CB 0.077 28.440 28.738 -0.625 0.000 0.903 77 Q HN 0.230 nan 8.270 nan 0.000 0.433 78 Q N -0.847 118.764 119.800 -0.315 0.000 2.124 78 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 78 Q C 1.926 177.858 176.000 -0.113 0.000 0.977 78 Q CA 1.240 56.880 55.803 -0.272 0.000 0.850 78 Q CB -0.361 28.142 28.738 -0.391 0.000 0.901 78 Q HN 0.475 nan 8.270 nan 0.000 0.429 79 F N 1.206 121.058 119.950 -0.164 0.000 2.161 79 F HA -0.194 4.332 4.527 -0.001 0.000 0.300 79 F C 1.929 177.617 175.800 -0.185 0.000 1.089 79 F CA 1.053 58.973 58.000 -0.134 0.000 1.282 79 F CB -0.162 38.799 39.000 -0.064 0.000 1.010 79 F HN -0.037 nan 8.300 nan 0.000 0.485 80 L N -0.053 121.048 121.223 -0.204 0.000 2.005 80 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 80 L C 2.657 179.350 176.870 -0.296 0.000 1.072 80 L CA 1.414 56.064 54.840 -0.317 0.000 0.744 80 L CB -0.687 41.304 42.059 -0.115 0.000 0.895 80 L HN 0.025 nan 8.230 nan 0.000 0.433 81 R N 0.174 120.552 120.500 -0.205 0.000 2.154 81 R HA -0.202 4.137 4.340 -0.001 0.000 0.248 81 R C 1.792 177.976 176.300 -0.193 0.000 1.155 81 R CA 1.673 57.672 56.100 -0.169 0.000 0.979 81 R CB -0.590 29.626 30.300 -0.139 0.000 0.869 81 R HN 0.561 nan 8.270 nan 0.000 0.452 82 N N 0.216 118.766 118.700 -0.250 0.000 2.459 82 N HA -0.049 4.690 4.740 -0.001 0.000 0.181 82 N C 1.529 176.865 175.510 -0.289 0.000 1.046 82 N CA 0.344 53.246 53.050 -0.247 0.000 0.904 82 N CB 0.119 38.455 38.487 -0.252 0.000 0.964 82 N HN 0.202 nan 8.380 nan 0.000 0.444 83 L N 0.429 121.431 121.223 -0.367 0.000 2.127 83 L HA -0.068 4.271 4.340 -0.001 0.000 0.203 83 L C 0.695 177.433 176.870 -0.220 0.000 1.080 83 L CA 0.817 55.453 54.840 -0.339 0.000 0.768 83 L CB -0.337 41.457 42.059 -0.443 0.000 0.924 83 L HN 0.184 nan 8.230 nan 0.000 0.444 84 D N -0.495 119.792 120.400 -0.189 0.000 2.870 84 D HA 0.106 4.745 4.640 -0.001 0.000 0.241 84 D C 0.082 176.321 176.300 -0.103 0.000 1.234 84 D CA -0.004 53.917 54.000 -0.131 0.000 0.844 84 D CB 0.185 40.919 40.800 -0.111 0.000 1.051 84 D HN -0.087 nan 8.370 nan 0.000 0.469 96 S N 0.784 116.528 115.700 0.072 0.000 2.576 96 S HA 0.363 4.833 4.470 -0.001 0.000 0.272 96 S C 0.917 175.597 174.600 0.133 0.000 1.352 96 S CA -0.338 57.922 58.200 0.100 0.000 1.021 96 S CB 0.460 63.725 63.200 0.109 0.000 0.887 96 S HN 0.273 nan 8.310 nan 0.000 0.542 100 E N 1.687 122.011 120.200 0.207 0.000 2.110 100 E HA -0.049 4.300 4.350 -0.001 0.000 0.193 100 E C 1.986 178.718 176.600 0.221 0.000 0.988 100 E CA 1.187 57.706 56.400 0.199 0.000 0.804 100 E CB 0.054 29.867 29.700 0.187 0.000 0.745 100 E HN 0.289 nan 8.360 nan 0.000 0.458 101 A N 0.955 123.928 122.820 0.255 0.000 1.877 101 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 101 A C 2.123 179.866 177.584 0.265 0.000 1.186 101 A CA 1.488 53.669 52.037 0.240 0.000 0.620 101 A CB -0.935 18.218 19.000 0.255 0.000 0.822 101 A HN 0.308 nan 8.150 nan 0.000 0.443 102 Y N 0.912 121.309 120.300 0.162 0.000 2.207 102 Y HA -0.246 4.303 4.550 -0.001 0.000 0.287 102 Y C 2.379 178.407 175.900 0.212 0.000 1.156 102 Y CA 2.198 60.416 58.100 0.197 0.000 1.182 102 Y CB -0.327 38.238 38.460 0.176 0.000 0.979 102 Y HN 0.427 nan 8.280 nan 0.000 0.521 103 K N 0.070 120.554 120.400 0.140 0.000 2.032 103 K HA -0.275 4.044 4.320 -0.001 0.000 0.209 103 K C 2.112 178.674 176.600 -0.063 0.000 1.048 103 K CA 1.909 58.207 56.287 0.019 0.000 0.927 103 K CB -0.304 32.252 32.500 0.093 0.000 0.712 103 K HN 0.222 nan 8.250 nan 0.000 0.441 104 E N 0.289 120.489 120.200 -0.001 0.000 2.085 104 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 104 E C 1.687 178.202 176.600 -0.142 0.000 0.994 104 E CA 1.461 57.816 56.400 -0.075 0.000 0.801 104 E CB -0.452 29.255 29.700 0.012 0.000 0.743 104 E HN 0.442 nan 8.360 nan 0.000 0.453 105 F N 0.414 120.232 119.950 -0.221 0.000 2.102 105 F HA -0.065 4.461 4.527 -0.001 0.000 0.298 105 F C 0.934 176.486 175.800 -0.414 0.000 1.105 105 F CA 0.789 58.623 58.000 -0.277 0.000 1.239 105 F CB -0.507 38.392 39.000 -0.167 0.000 0.991 105 F HN -0.158 nan 8.300 nan 0.000 0.474 109 L N 1.886 122.640 121.223 -0.782 0.000 2.083 109 L HA 0.064 4.403 4.340 -0.001 0.000 0.209 109 L C 2.047 178.689 176.870 -0.380 0.000 1.083 109 L CA 2.414 56.826 54.840 -0.713 0.000 0.752 109 L CB -0.372 41.048 42.059 -1.064 0.000 0.899 109 L HN 0.330 nan 8.230 nan 0.000 0.433 110 A N -1.981 120.506 122.820 -0.555 0.000 2.072 110 A HA 0.018 4.337 4.320 -0.001 0.000 0.216 110 A C 1.511 179.061 177.584 -0.056 0.000 1.156 110 A CA 0.684 52.550 52.037 -0.285 0.000 0.701 110 A CB -0.578 18.214 19.000 -0.347 0.000 0.816 110 A HN 0.388 nan 8.150 nan 0.000 0.458 111 S N -0.291 115.360 115.700 -0.081 0.000 2.525 111 S HA -0.011 4.458 4.470 -0.001 0.000 0.285 111 S C 0.909 175.597 174.600 0.146 0.000 1.283 111 S CA -0.385 57.833 58.200 0.031 0.000 1.072 111 S CB -0.060 63.125 63.200 -0.025 0.000 0.867 111 S HN 0.501 nan 8.310 nan 0.000 0.492 112 W N 5.107 126.417 121.300 0.017 0.000 2.317 112 W HA -0.196 4.463 4.660 -0.001 0.000 0.318 112 W C 0.983 177.542 176.519 0.065 0.000 1.227 112 W CA 2.212 59.584 57.345 0.044 0.000 1.269 112 W CB -0.849 28.630 29.460 0.031 0.000 1.155 112 W HN 0.799 nan 8.180 nan 0.000 0.484 113 D N -0.184 120.433 120.400 0.361 0.000 2.116 113 D HA -0.199 4.440 4.640 -0.001 0.000 0.193 113 D C 2.182 178.580 176.300 0.164 0.000 0.998 113 D CA 2.877 57.019 54.000 0.236 0.000 0.836 113 D CB -0.900 40.001 40.800 0.168 0.000 0.951 113 D HN 0.086 nan 8.370 nan 0.000 0.449 114 T N 0.523 115.165 114.554 0.145 0.000 2.720 114 T HA -0.133 4.216 4.350 -0.001 0.000 0.268 114 T C 1.998 176.886 174.700 0.315 0.000 1.037 114 T CA 1.097 63.329 62.100 0.221 0.000 1.144 114 T CB -0.075 68.847 68.868 0.092 0.000 0.864 114 T HN 0.150 nan 8.240 nan 0.000 0.444 115 R N 0.411 121.009 120.500 0.163 0.000 2.081 115 R HA 0.001 4.340 4.340 -0.001 0.000 0.235 115 R C 2.701 179.038 176.300 0.061 0.000 1.131 115 R CA 1.301 57.424 56.100 0.039 0.000 0.960 115 R CB -0.215 29.999 30.300 -0.144 0.000 0.856 115 R HN 0.295 nan 8.270 nan 0.000 0.436 116 R N 1.394 121.881 120.500 -0.021 0.000 2.080 116 R HA -0.175 4.165 4.340 -0.001 0.000 0.236 116 R C 1.768 178.090 176.300 0.036 0.000 1.137 116 R CA 1.943 58.030 56.100 -0.021 0.000 0.943 116 R CB -0.068 30.225 30.300 -0.011 0.000 0.846 116 R HN 0.241 nan 8.270 nan 0.000 0.431 117 E N -0.577 119.690 120.200 0.112 0.000 2.150 117 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 117 E C 1.677 178.278 176.600 0.003 0.000 0.985 117 E CA 1.121 57.609 56.400 0.146 0.000 0.814 117 E CB -0.171 29.703 29.700 0.289 0.000 0.752 117 E HN 0.364 nan 8.360 nan 0.000 0.466 118 F N -0.073 119.689 119.950 -0.313 0.000 2.113 118 F HA -0.170 4.357 4.527 -0.001 0.000 0.297 118 F C 1.514 176.968 175.800 -0.575 0.000 1.103 118 F CA 1.459 58.894 58.000 -0.940 0.000 1.248 118 F CB -0.395 38.061 39.000 -0.906 0.000 0.999 118 F HN 0.005 nan 8.300 nan 0.000 0.475 119 W N 0.657 121.684 121.300 -0.455 0.000 2.363 119 W HA -0.110 4.549 4.660 -0.001 0.000 0.296 119 W C 2.276 178.517 176.519 -0.463 0.000 1.212 119 W CA 0.847 57.879 57.345 -0.522 0.000 1.260 119 W CB -0.718 28.494 29.460 -0.413 0.000 1.131 119 W HN -0.005 nan 8.180 nan 0.000 0.530 120 L N 0.465 121.577 121.223 -0.185 0.000 2.189 120 L HA -0.240 4.099 4.340 -0.001 0.000 0.214 120 L C 2.537 179.410 176.870 0.004 0.000 1.097 120 L CA 1.241 56.029 54.840 -0.087 0.000 0.764 120 L CB -0.507 41.525 42.059 -0.045 0.000 0.900 120 L HN 0.158 nan 8.230 nan 0.000 0.436 121 Q N -0.723 118.998 119.800 -0.131 0.000 2.219 121 Q HA 0.064 4.403 4.340 -0.001 0.000 0.209 121 Q C -0.038 175.864 176.000 -0.163 0.000 0.854 121 Q CA 0.072 55.807 55.803 -0.113 0.000 0.960 121 Q CB 0.659 29.324 28.738 -0.121 0.000 1.116 121 Q HN 0.126 nan 8.270 nan 0.000 0.500 122 T N 1.472 115.926 114.554 -0.168 0.000 2.795 122 T HA 0.153 4.503 4.350 -0.001 0.000 0.282 122 T C 0.366 175.100 174.700 0.058 0.000 0.980 122 T CA -0.504 61.511 62.100 -0.142 0.000 1.012 122 T CB 1.200 69.900 68.868 -0.280 0.000 0.936 122 T HN 0.112 nan 8.240 nan 0.000 0.457 123 D N 1.919 122.348 120.400 0.049 0.000 2.218 123 D HA -0.110 4.529 4.640 -0.001 0.000 0.204 123 D C 1.432 177.791 176.300 0.100 0.000 0.976 123 D CA 1.176 55.211 54.000 0.059 0.000 0.853 123 D CB 0.026 40.851 40.800 0.042 0.000 0.939 123 D HN 0.688 nan 8.370 nan 0.000 0.481 124 Y N 0.446 120.777 120.300 0.052 0.000 2.145 124 Y HA -0.338 4.212 4.550 -0.001 0.000 0.286 124 Y C 2.351 178.305 175.900 0.090 0.000 1.145 124 Y CA 1.586 59.740 58.100 0.089 0.000 1.148 124 Y CB -0.476 38.089 38.460 0.175 0.000 0.981 124 Y HN -0.043 nan 8.280 nan 0.000 0.507 125 Y N 1.234 121.641 120.300 0.180 0.000 2.133 125 Y HA -0.178 4.371 4.550 -0.001 0.000 0.287 125 Y C 2.271 178.140 175.900 -0.051 0.000 1.134 125 Y CA 2.135 60.255 58.100 0.033 0.000 1.133 125 Y CB -0.539 37.990 38.460 0.115 0.000 0.987 125 Y HN 0.007 nan 8.280 nan 0.000 0.502 126 K N -0.057 120.260 120.400 -0.138 0.000 2.103 126 K HA -0.236 4.083 4.320 -0.001 0.000 0.207 126 K C 1.923 178.376 176.600 -0.245 0.000 1.048 126 K CA 1.883 58.035 56.287 -0.226 0.000 0.930 126 K CB -0.260 32.215 32.500 -0.042 0.000 0.716 126 K HN 0.536 nan 8.250 nan 0.000 0.444 127 Q N 0.076 119.759 119.800 -0.196 0.000 2.482 127 Q HA 0.007 4.346 4.340 -0.001 0.000 0.209 127 Q C 0.338 176.194 176.000 -0.240 0.000 0.961 127 Q CA 0.444 56.137 55.803 -0.184 0.000 0.945 127 Q CB 0.350 29.005 28.738 -0.139 0.000 1.012 127 Q HN 0.179 nan 8.270 nan 0.000 0.515 131 G N 1.619 110.378 108.800 -0.068 0.000 2.147 131 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.244 131 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.244 131 G C -0.144 174.741 174.900 -0.025 0.000 1.005 131 G CA 0.676 45.751 45.100 -0.041 0.000 0.713 131 G HN 1.289 nan 8.290 nan 0.000 0.515 132 N N -0.310 118.376 118.700 -0.025 0.000 2.424 132 N HA 0.562 5.302 4.740 -0.001 0.000 0.271 132 N C 1.351 176.861 175.510 0.001 0.000 0.985 132 N CA 0.525 53.569 53.050 -0.011 0.000 0.921 132 N CB 1.481 39.960 38.487 -0.014 0.000 1.149 132 N HN 0.166 nan 8.380 nan 0.000 0.492 133 S N 3.703 119.409 115.700 0.011 0.000 2.368 133 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 133 S C 1.795 176.414 174.600 0.031 0.000 1.029 133 S CA 0.998 59.213 58.200 0.025 0.000 0.988 133 S CB -0.237 62.978 63.200 0.025 0.000 0.838 133 S HN 0.561 nan 8.310 nan 0.000 0.462 134 K N 1.394 121.807 120.400 0.022 0.000 1.991 134 K HA -0.000 4.319 4.320 -0.001 0.000 0.212 134 K C 2.345 178.959 176.600 0.023 0.000 1.049 134 K CA 1.617 57.917 56.287 0.023 0.000 0.932 134 K CB -1.114 31.395 32.500 0.015 0.000 0.717 134 K HN 0.441 nan 8.250 nan 0.000 0.441 135 A N 1.602 124.429 122.820 0.012 0.000 1.933 135 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 135 A C 1.753 179.346 177.584 0.016 0.000 1.175 135 A CA 2.107 54.146 52.037 0.004 0.000 0.628 135 A CB -0.506 18.486 19.000 -0.013 0.000 0.814 135 A HN 0.391 nan 8.150 nan 0.000 0.444 136 D N 0.001 120.417 120.400 0.026 0.000 2.178 136 D HA 0.014 4.653 4.640 -0.001 0.000 0.202 136 D C 2.121 178.509 176.300 0.148 0.000 0.974 136 D CA 1.375 55.419 54.000 0.073 0.000 0.841 136 D CB -0.376 40.457 40.800 0.056 0.000 0.953 136 D HN 0.441 nan 8.370 nan 0.000 0.478 137 A N 0.763 123.641 122.820 0.095 0.000 1.968 137 A HA 0.093 4.412 4.320 -0.001 0.000 0.217 137 A C 2.251 179.874 177.584 0.065 0.000 1.169 137 A CA 1.657 53.744 52.037 0.084 0.000 0.638 137 A CB -0.440 18.601 19.000 0.069 0.000 0.812 137 A HN 0.216 nan 8.150 nan 0.000 0.446 138 A N -0.380 122.471 122.820 0.051 0.000 1.897 138 A HA 0.047 4.366 4.320 -0.001 0.000 0.215 138 A C 2.099 179.694 177.584 0.018 0.000 1.181 138 A CA 1.564 53.621 52.037 0.033 0.000 0.620 138 A CB -0.562 18.451 19.000 0.021 0.000 0.821 138 A HN 0.635 nan 8.150 nan 0.000 0.443 139 L N -0.638 120.607 121.223 0.036 0.000 2.017 139 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 139 L C 2.231 179.096 176.870 -0.008 0.000 1.073 139 L CA 1.989 56.846 54.840 0.028 0.000 0.745 139 L CB -0.636 41.459 42.059 0.059 0.000 0.894 139 L HN 0.328 nan 8.230 nan 0.000 0.432 140 L N -0.043 121.204 121.223 0.041 0.000 2.013 140 L HA -0.293 4.047 4.340 -0.001 0.000 0.212 140 L C 2.130 178.862 176.870 -0.230 0.000 1.073 140 L CA 2.387 57.094 54.840 -0.220 0.000 0.753 140 L CB -1.103 40.826 42.059 -0.217 0.000 0.890 140 L HN 0.489 nan 8.230 nan 0.000 0.432 141 D N -0.544 119.799 120.400 -0.094 0.000 2.092 141 D HA -0.197 4.442 4.640 -0.001 0.000 0.193 141 D C 1.321 177.549 176.300 -0.119 0.000 0.994 141 D CA 1.141 55.107 54.000 -0.057 0.000 0.828 141 D CB -0.102 40.739 40.800 0.068 0.000 0.963 141 D HN 0.569 nan 8.370 nan 0.000 0.450 145 N N 1.987 120.549 118.700 -0.228 0.000 2.609 145 N HA -0.010 4.729 4.740 -0.001 0.000 0.190 145 N C 0.782 176.265 175.510 -0.045 0.000 1.157 145 N CA 1.040 54.039 53.050 -0.084 0.000 0.918 145 N CB -0.385 38.094 38.487 -0.013 0.000 0.978 145 N HN 0.535 nan 8.380 nan 0.000 0.448 146 N N 0.030 118.696 118.700 -0.055 0.000 2.336 146 N HA 0.176 4.915 4.740 -0.001 0.000 0.189 146 N C -0.292 175.252 175.510 0.056 0.000 1.113 146 N CA -0.030 53.019 53.050 -0.002 0.000 0.858 146 N CB 0.647 39.111 38.487 -0.037 0.000 0.970 146 N HN 0.094 nan 8.380 nan 0.000 0.471 147 I N 1.417 122.005 120.570 0.030 0.000 2.330 147 I HA 0.196 4.365 4.170 -0.001 0.000 0.289 147 I C -0.706 175.390 176.117 -0.035 0.000 1.001 147 I CA -0.444 60.814 61.300 -0.070 0.000 1.193 147 I CB 1.467 39.275 38.000 -0.318 0.000 1.345 147 I HN -0.120 nan 8.210 nan 0.000 0.461 148 Q N 5.754 125.559 119.800 0.008 0.000 2.327 148 Q HA 0.417 4.756 4.340 -0.001 0.000 0.270 148 Q C -1.108 174.954 176.000 0.103 0.000 1.022 148 Q CA -0.619 55.215 55.803 0.052 0.000 0.773 148 Q CB 2.699 31.453 28.738 0.027 0.000 1.251 148 Q HN 0.507 nan 8.270 nan 0.000 0.457 149 F N 3.446 123.391 119.950 -0.008 0.000 2.404 149 F HA 0.567 5.094 4.527 -0.001 0.000 0.339 149 F C -0.954 174.848 175.800 0.004 0.000 1.105 149 F CA -0.977 57.021 58.000 -0.005 0.000 1.087 149 F CB 0.633 39.622 39.000 -0.019 0.000 1.143 149 F HN 0.430 nan 8.300 nan 0.000 0.491 150 I N 8.072 128.100 120.570 -0.903 0.000 2.466 150 I HA 0.294 4.463 4.170 -0.001 0.000 0.279 150 I C -2.306 173.265 176.117 -0.911 0.000 1.033 150 I CA -2.087 58.826 61.300 -0.644 0.000 1.123 150 I CB 1.288 39.110 38.000 -0.297 0.000 1.237 150 I HN 0.417 nan 8.210 nan 0.000 0.460 151 P HA 0.027 nan 4.420 nan 0.000 0.262 151 P C 0.544 177.704 177.300 -0.234 0.000 1.182 151 P CA 0.179 63.024 63.100 -0.425 0.000 0.761 151 P CB 0.527 32.167 31.700 -0.100 0.000 0.795 152 G N 2.031 110.745 108.800 -0.143 0.000 2.631 152 G HA2 0.173 4.132 3.960 -0.001 0.000 0.271 152 G HA3 0.173 4.132 3.960 -0.001 0.000 0.271 152 G C -0.733 174.087 174.900 -0.132 0.000 1.302 152 G CA -0.092 44.924 45.100 -0.141 0.000 1.002 152 G HN 0.537 nan 8.290 nan 0.000 0.519 153 D N -0.768 119.523 120.400 -0.183 0.000 2.616 153 D HA 0.185 4.824 4.640 -0.001 0.000 0.238 153 D C 0.341 176.560 176.300 -0.135 0.000 1.354 153 D CA -0.505 53.439 54.000 -0.094 0.000 0.970 153 D CB 1.242 42.017 40.800 -0.042 0.000 1.369 153 D HN 0.125 nan 8.370 nan 0.000 0.585 154 F N 1.077 121.057 119.950 0.050 0.000 2.134 154 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 154 F C 2.606 178.426 175.800 0.034 0.000 1.097 154 F CA 1.218 59.245 58.000 0.046 0.000 1.264 154 F CB -0.141 38.890 39.000 0.051 0.000 1.001 154 F HN 0.350 nan 8.300 nan 0.000 0.479 155 T N -0.587 114.082 114.554 0.192 0.000 2.802 155 T HA -0.258 4.092 4.350 -0.001 0.000 0.269 155 T C 1.469 176.216 174.700 0.079 0.000 1.062 155 T CA 1.522 63.693 62.100 0.117 0.000 1.133 155 T CB -0.315 68.603 68.868 0.083 0.000 0.852 155 T HN 0.195 nan 8.240 nan 0.000 0.485 156 R N -0.479 120.054 120.500 0.054 0.000 2.616 156 R HA 0.588 4.927 4.340 -0.001 0.000 0.427 156 R C 0.843 177.149 176.300 0.009 0.000 1.030 156 R CA 0.422 56.538 56.100 0.027 0.000 1.133 156 R CB 0.452 30.759 30.300 0.011 0.000 1.444 156 R HN 0.217 nan 8.270 nan 0.000 0.578 157 A N -0.015 122.814 122.820 0.015 0.000 2.798 157 A HA -0.176 4.143 4.320 -0.001 0.000 0.282 157 A C 0.249 177.805 177.584 -0.046 0.000 1.464 157 A CA 0.912 52.946 52.037 -0.004 0.000 0.844 157 A CB -1.993 17.021 19.000 0.023 0.000 1.006 157 A HN 0.089 nan 8.150 nan 0.000 0.577 158 V N 0.453 120.320 119.914 -0.079 0.000 2.498 158 V HA 0.272 4.392 4.120 -0.001 0.000 0.279 158 V C 0.713 176.721 176.094 -0.142 0.000 1.048 158 V CA -0.039 62.209 62.300 -0.088 0.000 0.967 158 V CB 1.251 33.028 31.823 -0.078 0.000 0.988 158 V HN 0.612 nan 8.190 nan 0.000 0.473 159 N N 2.485 121.131 118.700 -0.091 0.000 2.476 159 N HA 0.303 5.043 4.740 -0.001 0.000 0.275 159 N C -0.680 174.813 175.510 -0.028 0.000 1.190 159 N CA -0.805 52.203 53.050 -0.071 0.000 0.977 159 N CB 0.649 39.130 38.487 -0.009 0.000 1.200 159 N HN 0.608 nan 8.380 nan 0.000 0.515 160 D N 0.288 120.725 120.400 0.062 0.000 2.399 160 D HA 0.149 4.788 4.640 -0.001 0.000 0.241 160 D C -0.100 176.272 176.300 0.120 0.000 1.133 160 D CA 0.523 54.579 54.000 0.095 0.000 0.890 160 D CB 0.719 41.762 40.800 0.406 0.000 1.201 160 D HN 0.509 nan 8.370 nan 0.000 0.432 161 S N -0.259 115.431 115.700 -0.017 0.000 2.570 161 S HA 0.612 5.081 4.470 -0.001 0.000 0.270 161 S C -1.134 173.495 174.600 0.049 0.000 1.149 161 S CA -0.916 57.317 58.200 0.056 0.000 0.837 161 S CB 2.073 65.281 63.200 0.014 0.000 1.124 161 S HN 0.282 nan 8.310 nan 0.000 0.465 162 V N 1.421 121.422 119.914 0.144 0.000 2.841 162 V HA 0.849 4.968 4.120 -0.001 0.000 0.310 162 V C -1.278 174.870 176.094 0.090 0.000 1.090 162 V CA -0.621 61.777 62.300 0.164 0.000 0.930 162 V CB 1.913 33.896 31.823 0.266 0.000 1.014 162 V HN 1.245 nan 8.190 nan 0.000 0.425 163 K N 5.619 126.053 120.400 0.056 0.000 2.324 163 K HA 0.744 5.063 4.320 -0.001 0.000 0.253 163 K C -2.007 174.603 176.600 0.018 0.000 0.932 163 K CA -0.717 55.590 56.287 0.034 0.000 0.799 163 K CB 2.104 34.617 32.500 0.022 0.000 1.154 163 K HN 0.754 nan 8.250 nan 0.000 0.425 164 L N 5.890 127.125 121.223 0.020 0.000 2.381 164 L HA 0.545 4.884 4.340 -0.001 0.000 0.274 164 L C -1.377 175.534 176.870 0.068 0.000 0.988 164 L CA -0.751 54.106 54.840 0.027 0.000 0.824 164 L CB 1.216 43.263 42.059 -0.020 0.000 1.263 164 L HN 0.711 nan 8.230 nan 0.000 0.410 165 I N 4.906 125.528 120.570 0.087 0.000 2.385 165 I HA 0.733 4.902 4.170 -0.001 0.000 0.294 165 I C 0.148 176.332 176.117 0.111 0.000 0.988 165 I CA -0.182 61.175 61.300 0.095 0.000 1.265 165 I CB 1.660 39.696 38.000 0.061 0.000 1.388 165 I HN 0.745 nan 8.210 nan 0.000 0.480 166 A N 4.480 127.383 122.820 0.138 0.000 2.564 166 A HA 0.486 4.805 4.320 -0.001 0.000 0.288 166 A C 0.217 177.964 177.584 0.272 0.000 1.164 166 A CA -0.568 51.549 52.037 0.133 0.000 0.712 166 A CB 1.154 20.112 19.000 -0.070 0.000 1.303 166 A HN 0.734 nan 8.150 nan 0.000 0.418 167 E N -0.320 120.090 120.200 0.350 0.000 2.427 167 E HA 0.036 4.385 4.350 -0.001 0.000 0.196 167 E C 0.483 177.250 176.600 0.279 0.000 1.028 167 E CA 1.303 57.904 56.400 0.335 0.000 0.864 167 E CB 0.052 29.910 29.700 0.263 0.000 0.813 167 E HN 0.756 nan 8.360 nan 0.000 0.514 168 T N -4.631 109.967 114.554 0.074 0.000 2.865 168 T HA 0.609 4.959 4.350 -0.001 0.000 0.294 168 T C 0.805 175.160 174.700 -0.576 0.000 1.119 168 T CA -0.415 61.428 62.100 -0.429 0.000 1.007 168 T CB 1.719 70.428 68.868 -0.266 0.000 1.225 168 T HN -0.131 nan 8.240 nan 0.000 0.515 169 A N 0.601 122.794 122.820 -1.045 0.000 1.855 169 A HA 0.239 4.558 4.320 -0.001 0.000 0.215 169 A C -0.404 177.036 177.584 -0.241 0.000 1.191 169 A CA 1.143 52.849 52.037 -0.550 0.000 0.613 169 A CB -1.973 16.608 19.000 -0.699 0.000 0.829 169 A HN 0.702 nan 8.150 nan 0.000 0.442 170 P HA -0.155 nan 4.420 nan 0.000 0.215 170 P C 0.619 177.875 177.300 -0.074 0.000 1.157 170 P CA 1.474 64.501 63.100 -0.121 0.000 0.874 170 P CB -0.143 31.492 31.700 -0.108 0.000 0.790 171 D N -0.559 119.798 120.400 -0.072 0.000 2.123 171 D HA -0.152 4.487 4.640 -0.001 0.000 0.196 171 D C 1.973 178.230 176.300 -0.070 0.000 0.992 171 D CA 1.707 55.673 54.000 -0.057 0.000 0.833 171 D CB -0.602 40.174 40.800 -0.041 0.000 0.954 171 D HN 0.090 nan 8.370 nan 0.000 0.455 172 A N 0.994 123.793 122.820 -0.035 0.000 1.933 172 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 172 A C 2.010 179.597 177.584 0.005 0.000 1.175 172 A CA 1.756 53.800 52.037 0.012 0.000 0.628 172 A CB -0.586 18.468 19.000 0.091 0.000 0.814 172 A HN 0.177 nan 8.150 nan 0.000 0.444 173 N N 0.679 119.376 118.700 -0.006 0.000 2.022 173 N HA -0.165 4.574 4.740 -0.001 0.000 0.194 173 N C 1.548 177.056 175.510 -0.004 0.000 1.057 173 N CA 2.003 55.048 53.050 -0.008 0.000 0.849 173 N CB -0.456 38.020 38.487 -0.019 0.000 1.044 173 N HN 0.412 nan 8.380 nan 0.000 0.424 174 N N 0.494 119.191 118.700 -0.004 0.000 2.060 174 N HA -0.162 4.577 4.740 -0.001 0.000 0.195 174 N C 1.864 177.392 175.510 0.030 0.000 1.028 174 N CA 1.059 54.118 53.050 0.015 0.000 0.861 174 N CB -0.599 37.899 38.487 0.017 0.000 1.029 174 N HN 0.338 nan 8.380 nan 0.000 0.428 175 L N 0.141 121.372 121.223 0.014 0.000 2.046 175 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 175 L C 2.290 179.149 176.870 -0.018 0.000 1.077 175 L CA 0.545 55.410 54.840 0.042 0.000 0.747 175 L CB -0.337 41.707 42.059 -0.024 0.000 0.896 175 L HN 0.129 nan 8.230 nan 0.000 0.432 176 L N -0.050 121.154 121.223 -0.032 0.000 2.093 176 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 176 L C 2.680 179.563 176.870 0.021 0.000 1.085 176 L CA 1.630 56.453 54.840 -0.029 0.000 0.755 176 L CB -0.526 41.537 42.059 0.007 0.000 0.904 176 L HN 0.086 nan 8.230 nan 0.000 0.435 177 R N -1.018 119.509 120.500 0.045 0.000 2.105 177 R HA -0.187 4.152 4.340 -0.001 0.000 0.239 177 R C 2.241 178.589 176.300 0.081 0.000 1.135 177 R CA 1.815 57.973 56.100 0.098 0.000 0.967 177 R CB -0.355 29.994 30.300 0.082 0.000 0.861 177 R HN 0.526 nan 8.270 nan 0.000 0.442 178 Q N -0.894 118.943 119.800 0.061 0.000 2.123 178 Q HA -0.165 4.174 4.340 -0.001 0.000 0.199 178 Q C 1.684 177.656 176.000 -0.048 0.000 0.966 178 Q CA 1.273 57.140 55.803 0.106 0.000 0.845 178 Q CB -0.090 28.787 28.738 0.232 0.000 0.907 178 Q HN 0.349 nan 8.270 nan 0.000 0.439 179 Y N 0.302 120.259 120.300 -0.571 0.000 2.200 179 Y HA -0.197 4.353 4.550 -0.001 0.000 0.290 179 Y C 1.984 177.644 175.900 -0.400 0.000 1.137 179 Y CA 0.957 58.430 58.100 -1.045 0.000 1.163 179 Y CB -0.226 37.456 38.460 -1.296 0.000 0.988 179 Y HN -0.153 nan 8.280 nan 0.000 0.518 180 V N 0.335 120.082 119.914 -0.278 0.000 2.343 180 V HA -0.328 3.791 4.120 -0.001 0.000 0.247 180 V C 2.638 178.611 176.094 -0.202 0.000 1.051 180 V CA 1.906 64.048 62.300 -0.263 0.000 1.036 180 V CB -1.410 30.362 31.823 -0.085 0.000 0.654 180 V HN 0.563 nan 8.190 nan 0.000 0.451 181 A N -0.935 121.851 122.820 -0.058 0.000 1.933 181 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 181 A C 2.095 179.689 177.584 0.016 0.000 1.175 181 A CA 1.931 53.989 52.037 0.036 0.000 0.628 181 A CB -0.675 18.381 19.000 0.095 0.000 0.814 181 A HN 0.545 nan 8.150 nan 0.000 0.444 182 F N 0.903 120.735 119.950 -0.196 0.000 2.113 182 F HA -0.025 4.502 4.527 -0.001 0.000 0.297 182 F C 2.509 178.136 175.800 -0.288 0.000 1.103 182 F CA 1.228 59.116 58.000 -0.187 0.000 1.248 182 F CB -0.349 38.575 39.000 -0.126 0.000 0.999 182 F HN 0.242 nan 8.300 nan 0.000 0.475 183 A N -1.013 121.581 122.820 -0.376 0.000 1.902 183 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 183 A C 2.344 179.764 177.584 -0.274 0.000 1.181 183 A CA 1.887 53.621 52.037 -0.504 0.000 0.623 183 A CB -1.404 17.112 19.000 -0.806 0.000 0.818 183 A HN 0.445 nan 8.150 nan 0.000 0.443 184 S N -1.063 114.607 115.700 -0.050 0.000 2.383 184 S HA -0.207 4.262 4.470 -0.001 0.000 0.227 184 S C 2.203 176.728 174.600 -0.126 0.000 1.026 184 S CA 1.778 60.036 58.200 0.097 0.000 0.981 184 S CB -0.287 63.042 63.200 0.215 0.000 0.818 184 S HN 0.612 nan 8.310 nan 0.000 0.472 185 Q N 0.955 120.641 119.800 -0.192 0.000 2.224 185 Q HA 0.083 4.422 4.340 -0.001 0.000 0.203 185 Q C 2.022 177.843 176.000 -0.298 0.000 0.970 185 Q CA 1.448 57.102 55.803 -0.249 0.000 0.865 185 Q CB -0.222 28.392 28.738 -0.208 0.000 0.922 185 Q HN 0.525 nan 8.270 nan 0.000 0.445 186 R N -0.702 119.589 120.500 -0.349 0.000 2.090 186 R HA 0.100 4.440 4.340 -0.001 0.000 0.228 186 R C 2.249 178.421 176.300 -0.214 0.000 1.110 186 R CA 1.007 56.917 56.100 -0.317 0.000 0.973 186 R CB -0.398 29.661 30.300 -0.403 0.000 0.869 186 R HN 0.314 nan 8.270 nan 0.000 0.440 187 A N 1.236 123.934 122.820 -0.203 0.000 1.902 187 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 187 A C 2.342 179.821 177.584 -0.175 0.000 1.181 187 A CA 1.787 53.745 52.037 -0.132 0.000 0.623 187 A CB -0.729 18.244 19.000 -0.046 0.000 0.818 187 A HN 0.391 nan 8.150 nan 0.000 0.443 188 A N -0.508 122.082 122.820 -0.384 0.000 1.877 188 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 188 A C 2.432 179.813 177.584 -0.338 0.000 1.186 188 A CA 2.025 53.629 52.037 -0.722 0.000 0.620 188 A CB -0.960 17.321 19.000 -1.199 0.000 0.822 188 A HN 0.466 nan 8.150 nan 0.000 0.443 189 S N -0.945 114.622 115.700 -0.222 0.000 2.365 189 S HA -0.250 4.219 4.470 -0.001 0.000 0.225 189 S C 1.974 176.557 174.600 -0.028 0.000 1.039 189 S CA 1.422 59.559 58.200 -0.103 0.000 1.033 189 S CB -0.674 62.465 63.200 -0.103 0.000 0.887 189 S HN 0.790 nan 8.310 nan 0.000 0.447 190 H N 1.266 120.273 119.070 -0.106 0.000 2.353 190 H HA 0.024 4.579 4.556 -0.001 0.000 0.300 190 H C 2.052 177.381 175.328 0.000 0.000 1.090 190 H CA 1.401 57.417 56.048 -0.053 0.000 1.327 190 H CB -0.300 29.421 29.762 -0.068 0.000 1.383 190 H HN 0.319 nan 8.280 nan 0.000 0.508 191 L N 0.486 121.700 121.223 -0.015 0.000 2.046 191 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 191 L C 2.456 179.412 176.870 0.144 0.000 1.077 191 L CA 1.446 56.293 54.840 0.012 0.000 0.747 191 L CB -0.516 41.468 42.059 -0.125 0.000 0.896 191 L HN 0.350 nan 8.230 nan 0.000 0.432 192 N N -0.375 118.412 118.700 0.145 0.000 2.104 192 N HA -0.213 4.526 4.740 -0.001 0.000 0.190 192 N C 1.387 176.944 175.510 0.078 0.000 1.024 192 N CA 1.210 54.375 53.050 0.192 0.000 0.853 192 N CB -0.045 38.540 38.487 0.163 0.000 1.008 192 N HN 0.283 nan 8.380 nan 0.000 0.424 193 D N 0.980 121.377 120.400 -0.005 0.000 2.116 193 D HA -0.152 4.487 4.640 -0.001 0.000 0.193 193 D C 1.843 178.115 176.300 -0.046 0.000 0.998 193 D CA 1.010 54.986 54.000 -0.041 0.000 0.836 193 D CB -0.171 40.580 40.800 -0.082 0.000 0.951 193 D HN 0.267 nan 8.370 nan 0.000 0.449 194 E N 0.180 120.320 120.200 -0.100 0.000 2.077 194 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 194 E C 2.237 178.871 176.600 0.056 0.000 0.989 194 E CA 0.283 56.651 56.400 -0.053 0.000 0.800 194 E CB -0.363 29.287 29.700 -0.084 0.000 0.746 194 E HN 0.226 nan 8.360 nan 0.000 0.452 195 L N 1.829 123.124 121.223 0.119 0.000 1.994 195 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 195 L C 2.323 179.281 176.870 0.147 0.000 1.071 195 L CA 1.990 56.924 54.840 0.157 0.000 0.745 195 L CB -0.541 41.629 42.059 0.184 0.000 0.892 195 L HN -0.066 nan 8.230 nan 0.000 0.431 196 K N -1.015 119.429 120.400 0.073 0.000 2.074 196 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 196 K C 1.878 178.534 176.600 0.095 0.000 1.048 196 K CA 1.588 57.895 56.287 0.033 0.000 0.926 196 K CB -0.583 31.913 32.500 -0.007 0.000 0.713 196 K HN 0.577 nan 8.250 nan 0.000 0.444 197 G N -0.277 108.570 108.800 0.080 0.000 2.411 197 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.213 197 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.213 197 G C 1.523 176.482 174.900 0.098 0.000 1.166 197 G CA 0.618 45.763 45.100 0.074 0.000 0.802 197 G HN 0.393 nan 8.290 nan 0.000 0.533 198 A N 0.400 123.283 122.820 0.105 0.000 1.902 198 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 198 A C 2.165 179.835 177.584 0.142 0.000 1.181 198 A CA 1.583 53.678 52.037 0.097 0.000 0.623 198 A CB -0.791 18.256 19.000 0.080 0.000 0.818 198 A HN 0.532 nan 8.150 nan 0.000 0.443 199 W N 0.831 122.134 121.300 0.005 0.000 2.358 199 W HA -0.169 4.491 4.660 -0.001 0.000 0.303 199 W C 2.326 178.854 176.519 0.015 0.000 1.208 199 W CA 2.050 59.406 57.345 0.019 0.000 1.274 199 W CB -0.509 28.969 29.460 0.031 0.000 1.138 199 W HN 0.427 nan 8.180 nan 0.000 0.515 200 A N 0.718 123.737 122.820 0.332 0.000 1.902 200 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 200 A C 2.208 179.854 177.584 0.103 0.000 1.181 200 A CA 2.688 54.849 52.037 0.207 0.000 0.623 200 A CB -1.214 17.869 19.000 0.138 0.000 0.818 200 A HN 0.258 nan 8.150 nan 0.000 0.443 201 A N -0.472 122.390 122.820 0.070 0.000 1.897 201 A HA -0.063 4.256 4.320 -0.001 0.000 0.215 201 A C 2.140 179.720 177.584 -0.006 0.000 1.181 201 A CA 1.850 53.903 52.037 0.027 0.000 0.620 201 A CB -0.439 18.573 19.000 0.020 0.000 0.821 201 A HN 0.412 nan 8.150 nan 0.000 0.443 202 R N 0.086 120.566 120.500 -0.034 0.000 2.119 202 R HA -0.124 4.215 4.340 -0.001 0.000 0.246 202 R C 2.056 178.294 176.300 -0.104 0.000 1.146 202 R CA 2.653 58.688 56.100 -0.109 0.000 0.962 202 R CB -1.254 28.918 30.300 -0.213 0.000 0.863 202 R HN 0.526 nan 8.270 nan 0.000 0.442 203 T N 0.251 114.771 114.554 -0.057 0.000 2.770 203 T HA -0.004 4.345 4.350 -0.001 0.000 0.263 203 T C 1.912 176.608 174.700 -0.006 0.000 1.039 203 T CA 1.422 63.508 62.100 -0.023 0.000 1.142 203 T CB -0.219 68.693 68.868 0.074 0.000 0.868 203 T HN 0.131 nan 8.240 nan 0.000 0.435 204 I N 1.098 121.675 120.570 0.011 0.000 2.118 204 I HA -0.197 3.972 4.170 -0.001 0.000 0.241 204 I C 1.938 178.051 176.117 -0.007 0.000 1.070 204 I CA 1.096 62.401 61.300 0.008 0.000 1.327 204 I CB -0.447 37.562 38.000 0.016 0.000 1.034 204 I HN 0.377 nan 8.210 nan 0.000 0.405 208 A N 2.017 124.840 122.820 0.005 0.000 1.917 208 A HA -0.273 4.047 4.320 -0.001 0.000 0.219 208 A C 2.037 179.633 177.584 0.020 0.000 1.182 208 A CA 2.181 54.226 52.037 0.012 0.000 0.633 208 A CB -0.606 18.399 19.000 0.007 0.000 0.819 208 A HN 0.434 nan 8.150 nan 0.000 0.448 209 Q N -0.627 119.180 119.800 0.012 0.000 2.124 209 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 209 Q C 1.941 177.975 176.000 0.057 0.000 0.977 209 Q CA 1.824 57.641 55.803 0.022 0.000 0.850 209 Q CB -0.151 28.586 28.738 -0.001 0.000 0.901 209 Q HN 0.434 nan 8.270 nan 0.000 0.429 210 V N 0.585 120.529 119.914 0.051 0.000 2.346 210 V HA -0.209 3.910 4.120 -0.001 0.000 0.244 210 V C 2.288 178.472 176.094 0.150 0.000 1.037 210 V CA 1.888 64.248 62.300 0.101 0.000 1.029 210 V CB -0.433 31.393 31.823 0.005 0.000 0.663 210 V HN 0.363 nan 8.190 nan 0.000 0.454 211 K N 0.274 120.727 120.400 0.088 0.000 2.015 211 K HA -0.269 4.051 4.320 -0.001 0.000 0.216 211 K C 2.312 178.962 176.600 0.082 0.000 1.052 211 K CA 2.093 58.427 56.287 0.078 0.000 0.937 211 K CB -0.269 32.259 32.500 0.046 0.000 0.719 211 K HN 0.272 nan 8.250 nan 0.000 0.446 212 R N 0.108 120.650 120.500 0.069 0.000 2.096 212 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 212 R C 2.599 178.946 176.300 0.079 0.000 1.127 212 R CA 1.949 58.085 56.100 0.060 0.000 0.968 212 R CB -0.195 30.132 30.300 0.044 0.000 0.861 212 R HN 0.441 nan 8.270 nan 0.000 0.440 213 Q N 0.172 120.046 119.800 0.124 0.000 2.170 213 Q HA -0.183 4.157 4.340 -0.001 0.000 0.203 213 Q C 1.648 177.737 176.000 0.148 0.000 0.976 213 Q CA 1.447 57.344 55.803 0.156 0.000 0.858 213 Q CB 0.113 29.017 28.738 0.276 0.000 0.907 213 Q HN 0.421 nan 8.270 nan 0.000 0.433 214 E N -0.085 120.220 120.200 0.175 0.000 2.208 214 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 214 E C 1.718 178.355 176.600 0.062 0.000 0.988 214 E CA 0.510 57.013 56.400 0.172 0.000 0.828 214 E CB 0.248 30.055 29.700 0.178 0.000 0.763 214 E HN 0.191 nan 8.360 nan 0.000 0.478 215 E N 0.171 120.400 120.200 0.049 0.000 2.158 215 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 215 E C 2.149 178.749 176.600 -0.001 0.000 0.982 215 E CA 0.408 56.820 56.400 0.020 0.000 0.823 215 E CB -0.045 29.670 29.700 0.025 0.000 0.766 215 E HN 0.096 nan 8.360 nan 0.000 0.468 216 V N 1.309 121.223 119.914 0.000 0.000 2.407 216 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 216 V C 2.307 178.359 176.094 -0.070 0.000 1.055 216 V CA 1.795 64.083 62.300 -0.021 0.000 1.049 216 V CB -0.708 31.112 31.823 -0.005 0.000 0.662 216 V HN 0.239 nan 8.190 nan 0.000 0.455 217 A N -0.146 122.592 122.820 -0.137 0.000 2.014 217 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 217 A C 2.196 179.658 177.584 -0.203 0.000 1.163 217 A CA 1.887 53.749 52.037 -0.291 0.000 0.652 217 A CB -0.341 18.222 19.000 -0.727 0.000 0.808 217 A HN 0.477 nan 8.150 nan 0.000 0.449 218 K N 0.336 120.660 120.400 -0.127 0.000 2.062 218 K HA 0.138 4.457 4.320 -0.001 0.000 0.205 218 K C 1.978 178.600 176.600 0.037 0.000 1.051 218 K CA 1.455 57.708 56.287 -0.057 0.000 0.941 218 K CB -0.541 31.929 32.500 -0.049 0.000 0.719 218 K HN 0.249 nan 8.250 nan 0.000 0.440 219 A N 0.871 123.694 122.820 0.006 0.000 1.908 219 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 219 A C 2.197 179.789 177.584 0.013 0.000 1.181 219 A CA 1.849 53.894 52.037 0.013 0.000 0.627 219 A CB -0.736 18.263 19.000 -0.001 0.000 0.818 219 A HN 0.374 nan 8.150 nan 0.000 0.445 220 I N -2.354 118.214 120.570 -0.002 0.000 2.439 220 I HA -0.195 3.974 4.170 -0.001 0.000 0.251 220 I C 2.410 178.534 176.117 0.012 0.000 1.139 220 I CA 1.321 62.613 61.300 -0.013 0.000 1.438 220 I CB -0.397 37.577 38.000 -0.044 0.000 1.085 220 I HN 0.516 nan 8.210 nan 0.000 0.427 221 Y N 2.377 122.614 120.300 -0.105 0.000 2.089 221 Y HA -0.322 4.227 4.550 -0.002 0.000 0.282 221 Y C 2.177 178.039 175.900 -0.063 0.000 1.139 221 Y CA 1.969 60.013 58.100 -0.094 0.000 1.123 221 Y CB -0.311 38.083 38.460 -0.109 0.000 0.980 221 Y HN 0.178 nan 8.280 nan 0.000 0.493 222 D N -0.068 120.362 120.400 0.050 0.000 2.092 222 D HA -0.217 4.422 4.640 -0.001 0.000 0.193 222 D C 2.282 178.530 176.300 -0.086 0.000 0.994 222 D CA 1.673 55.651 54.000 -0.035 0.000 0.828 222 D CB -0.552 40.273 40.800 0.041 0.000 0.963 222 D HN 0.332 nan 8.370 nan 0.000 0.450 223 R N 0.538 121.006 120.500 -0.053 0.000 2.096 223 R HA -0.115 4.225 4.340 -0.001 0.000 0.240 223 R C 1.425 177.676 176.300 -0.083 0.000 1.139 223 R CA 0.854 56.921 56.100 -0.055 0.000 0.952 223 R CB 0.083 30.361 30.300 -0.037 0.000 0.854 223 R HN 0.083 nan 8.270 nan 0.000 0.436 227 S N 0.949 116.607 115.700 -0.071 0.000 2.365 227 S HA -0.092 4.377 4.470 -0.001 0.000 0.225 227 S C 1.811 176.378 174.600 -0.054 0.000 1.039 227 S CA 1.405 59.571 58.200 -0.056 0.000 1.033 227 S CB -0.638 62.529 63.200 -0.055 0.000 0.887 227 S HN 0.403 nan 8.310 nan 0.000 0.447 228 I N 1.653 122.183 120.570 -0.067 0.000 2.761 228 I HA -0.056 4.113 4.170 -0.001 0.000 0.261 228 I C 2.605 178.692 176.117 -0.050 0.000 1.198 228 I CA 0.883 62.148 61.300 -0.058 0.000 1.482 228 I CB -0.420 37.540 38.000 -0.067 0.000 1.100 228 I HN 0.468 nan 8.210 nan 0.000 0.445 229 E N 0.928 121.097 120.200 -0.053 0.000 2.085 229 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 229 E C 0.749 177.329 176.600 -0.032 0.000 0.994 229 E CA 1.006 57.382 56.400 -0.041 0.000 0.801 229 E CB -0.039 29.636 29.700 -0.042 0.000 0.743 229 E HN 0.635 nan 8.360 nan 0.000 0.453 267 A N 1.076 123.891 122.820 -0.009 0.000 1.884 267 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 267 A C 1.856 179.434 177.584 -0.010 0.000 1.197 267 A CA 2.000 54.033 52.037 -0.007 0.000 0.637 267 A CB -0.371 18.626 19.000 -0.005 0.000 0.827 267 A HN 0.271 nan 8.150 nan 0.000 0.450 268 R N -0.714 119.777 120.500 -0.015 0.000 2.105 268 R HA -0.120 4.219 4.340 -0.001 0.000 0.239 268 R C 1.955 178.237 176.300 -0.030 0.000 1.135 268 R CA 1.593 57.680 56.100 -0.021 0.000 0.967 268 R CB -0.992 29.293 30.300 -0.025 0.000 0.861 268 R HN 0.524 nan 8.270 nan 0.000 0.442 269 L N 0.825 122.028 121.223 -0.032 0.000 1.989 269 L HA -0.149 4.190 4.340 -0.001 0.000 0.211 269 L C 1.689 178.542 176.870 -0.029 0.000 1.071 269 L CA 2.034 56.849 54.840 -0.041 0.000 0.749 269 L CB -0.610 41.427 42.059 -0.036 0.000 0.890 269 L HN 0.244 nan 8.230 nan 0.000 0.431 270 E N -0.622 119.570 120.200 -0.014 0.000 2.106 270 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 270 E C 1.927 178.533 176.600 0.010 0.000 0.984 270 E CA 1.132 57.532 56.400 -0.001 0.000 0.806 270 E CB -0.119 29.582 29.700 0.002 0.000 0.750 270 E HN 0.565 nan 8.360 nan 0.000 0.458 271 N N 1.020 119.724 118.700 0.006 0.000 2.058 271 N HA -0.185 4.554 4.740 -0.001 0.000 0.191 271 N C 2.091 177.621 175.510 0.033 0.000 1.037 271 N CA 0.977 54.037 53.050 0.017 0.000 0.848 271 N CB -0.569 37.924 38.487 0.010 0.000 1.021 271 N HN 0.154 nan 8.380 nan 0.000 0.422 272 L N 1.354 122.583 121.223 0.010 0.000 2.051 272 L HA -0.246 4.093 4.340 -0.001 0.000 0.214 272 L C 2.309 179.229 176.870 0.083 0.000 1.076 272 L CA 1.816 56.660 54.840 0.006 0.000 0.758 272 L CB -0.650 41.348 42.059 -0.102 0.000 0.890 272 L HN 0.158 nan 8.230 nan 0.000 0.433 273 Q N -0.715 119.116 119.800 0.051 0.000 2.124 273 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 273 Q C 2.205 178.279 176.000 0.123 0.000 0.977 273 Q CA 1.763 57.626 55.803 0.101 0.000 0.850 273 Q CB -0.218 28.547 28.738 0.045 0.000 0.901 273 Q HN 0.771 nan 8.270 nan 0.000 0.429 274 A N -0.632 122.238 122.820 0.083 0.000 1.930 274 A HA -0.059 4.261 4.320 -0.001 0.000 0.215 274 A C 2.028 179.655 177.584 0.071 0.000 1.176 274 A CA 1.014 53.090 52.037 0.065 0.000 0.632 274 A CB -0.442 18.584 19.000 0.043 0.000 0.819 274 A HN 0.323 nan 8.150 nan 0.000 0.445 275 V N -0.874 119.095 119.914 0.092 0.000 2.591 275 V HA 0.341 4.460 4.120 -0.001 0.000 0.249 275 V C 1.312 177.441 176.094 0.059 0.000 1.053 275 V CA 1.744 64.091 62.300 0.077 0.000 1.068 275 V CB -0.905 30.963 31.823 0.075 0.000 0.689 275 V HN 1.396 nan 8.190 nan 0.000 0.462 276 G N 0.161 109.005 108.800 0.072 0.000 2.782 276 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.228 276 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.228 276 G C -2.578 172.209 174.900 -0.188 0.000 1.372 276 G CA -0.402 44.589 45.100 -0.182 0.000 0.862 276 G HN 0.449 nan 8.290 nan 0.000 0.547 277 P HA 0.496 nan 4.420 nan 0.000 0.270 277 P C 0.035 177.058 177.300 -0.461 0.000 1.223 277 P CA 0.621 63.475 63.100 -0.409 0.000 0.785 277 P CB 0.726 32.037 31.700 -0.649 0.000 0.923 278 A N 2.221 124.793 122.820 -0.413 0.000 2.301 278 A HA 0.645 4.964 4.320 -0.001 0.000 0.312 278 A C -0.932 176.354 177.584 -0.497 0.000 1.182 278 A CA -0.338 51.517 52.037 -0.302 0.000 0.826 278 A CB -0.130 18.794 19.000 -0.126 0.000 1.134 278 A HN 0.438 nan 8.150 nan 0.000 0.501 279 F N 1.896 121.801 119.950 -0.075 0.000 2.529 279 F HA 0.292 4.818 4.527 -0.001 0.000 0.320 279 F C 0.434 176.239 175.800 0.008 0.000 1.118 279 F CA -0.655 57.282 58.000 -0.105 0.000 0.915 279 F CB 2.020 40.921 39.000 -0.165 0.000 1.161 279 F HN 0.761 nan 8.300 nan 0.000 0.445 280 D N 2.881 123.422 120.400 0.234 0.000 2.387 280 D HA 0.063 4.702 4.640 -0.001 0.000 0.251 280 D C 1.249 177.668 176.300 0.197 0.000 1.141 280 D CA -0.504 53.596 54.000 0.167 0.000 0.987 280 D CB 1.401 42.266 40.800 0.107 0.000 1.116 280 D HN 0.512 nan 8.370 nan 0.000 0.491 281 L N 0.501 121.798 121.223 0.123 0.000 2.089 281 L HA -0.230 4.109 4.340 -0.001 0.000 0.213 281 L C 1.729 178.648 176.870 0.082 0.000 1.079 281 L CA 1.924 56.818 54.840 0.090 0.000 0.758 281 L CB -0.746 41.345 42.059 0.054 0.000 0.891 281 L HN 0.493 nan 8.230 nan 0.000 0.433 282 D N -2.033 118.422 120.400 0.092 0.000 2.178 282 D HA -0.262 4.377 4.640 -0.001 0.000 0.201 282 D C 1.950 178.300 176.300 0.084 0.000 0.980 282 D CA 1.224 55.266 54.000 0.069 0.000 0.842 282 D CB 0.060 40.901 40.800 0.068 0.000 0.948 282 D HN 0.564 nan 8.370 nan 0.000 0.472 283 Y N 1.610 121.925 120.300 0.025 0.000 2.220 283 Y HA -0.137 4.412 4.550 -0.001 0.000 0.291 283 Y C 1.775 177.630 175.900 -0.074 0.000 1.129 283 Y CA 1.485 59.580 58.100 -0.008 0.000 1.161 283 Y CB -0.033 38.461 38.460 0.057 0.000 0.997 283 Y HN -0.141 nan 8.280 nan 0.000 0.522 284 D N -0.152 120.175 120.400 -0.121 0.000 2.149 284 D HA -0.151 4.488 4.640 -0.001 0.000 0.201 284 D C 1.993 178.183 176.300 -0.183 0.000 0.972 284 D CA 1.219 55.086 54.000 -0.220 0.000 0.835 284 D CB -0.232 40.542 40.800 -0.044 0.000 0.966 284 D HN 0.555 nan 8.370 nan 0.000 0.476 285 Q N 0.536 120.275 119.800 -0.100 0.000 2.061 285 Q HA -0.133 4.206 4.340 -0.001 0.000 0.204 285 Q C 1.852 177.782 176.000 -0.116 0.000 0.984 285 Q CA 0.963 56.716 55.803 -0.083 0.000 0.846 285 Q CB -0.049 28.663 28.738 -0.044 0.000 0.902 285 Q HN 0.210 nan 8.270 nan 0.000 0.421 286 N N 0.455 119.069 118.700 -0.143 0.000 2.166 286 N HA -0.142 4.597 4.740 -0.001 0.000 0.186 286 N C 1.647 177.033 175.510 -0.207 0.000 1.019 286 N CA 0.956 53.913 53.050 -0.154 0.000 0.856 286 N CB -0.231 38.177 38.487 -0.132 0.000 0.993 286 N HN 0.058 nan 8.380 nan 0.000 0.426 287 R N 1.280 121.579 120.500 -0.336 0.000 2.080 287 R HA 0.081 4.420 4.340 -0.001 0.000 0.236 287 R C 0.840 177.021 176.300 -0.198 0.000 1.137 287 R CA 1.102 56.988 56.100 -0.356 0.000 0.943 287 R CB -0.952 29.019 30.300 -0.548 0.000 0.846 287 R HN 0.244 nan 8.270 nan 0.000 0.431 291 N N 0.076 118.762 118.700 -0.023 0.000 2.094 291 N HA -0.191 4.548 4.740 -0.001 0.000 0.191 291 N C 1.320 176.851 175.510 0.035 0.000 1.023 291 N CA 2.475 55.523 53.050 -0.003 0.000 0.857 291 N CB 0.098 38.573 38.487 -0.021 0.000 1.013 291 N HN 0.513 nan 8.380 nan 0.000 0.426 292 T N -0.697 113.887 114.554 0.049 0.000 2.978 292 T HA 0.052 4.401 4.350 -0.001 0.000 0.262 292 T C 1.783 176.608 174.700 0.207 0.000 1.063 292 T CA 0.272 62.419 62.100 0.077 0.000 1.140 292 T CB -0.157 68.726 68.868 0.025 0.000 0.886 292 T HN -0.041 nan 8.240 nan 0.000 0.470 293 L N 2.426 123.758 121.223 0.180 0.000 2.046 293 L HA 0.022 4.361 4.340 -0.001 0.000 0.208 293 L C 2.202 179.309 176.870 0.396 0.000 1.077 293 L CA 1.288 56.286 54.840 0.264 0.000 0.747 293 L CB -1.585 40.459 42.059 -0.026 0.000 0.896 293 L HN 0.373 nan 8.230 nan 0.000 0.432 294 N N -1.141 117.674 118.700 0.191 0.000 2.166 294 N HA -0.159 4.581 4.740 -0.001 0.000 0.186 294 N C 1.791 177.373 175.510 0.119 0.000 1.019 294 N CA 0.991 54.123 53.050 0.136 0.000 0.856 294 N CB -0.010 38.516 38.487 0.065 0.000 0.993 294 N HN 0.101 nan 8.380 nan 0.000 0.426 295 V N 0.539 120.518 119.914 0.109 0.000 2.568 295 V HA -0.078 4.041 4.120 -0.001 0.000 0.253 295 V C 1.126 177.222 176.094 0.003 0.000 1.072 295 V CA 1.153 63.480 62.300 0.046 0.000 1.084 295 V CB -1.406 30.432 31.823 0.025 0.000 0.676 295 V HN 0.589 nan 8.190 nan 0.000 0.469 296 G N 0.621 109.457 108.800 0.059 0.000 2.716 296 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.686 296 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.686 296 G C -2.644 171.878 174.900 -0.630 0.000 1.337 296 G CA -0.499 44.460 45.100 -0.234 0.000 0.829 296 G HN 0.312 nan 8.290 nan 0.000 0.599 297 P HA 0.385 nan 4.420 nan 0.000 0.275 297 P C 0.487 177.464 177.300 -0.538 0.000 1.228 297 P CA 0.143 62.515 63.100 -1.214 0.000 0.786 297 P CB 0.830 31.656 31.700 -1.457 0.000 0.927 298 T N 0.580 114.919 114.554 -0.357 0.000 2.729 298 T HA 0.423 4.773 4.350 -0.001 0.000 0.296 298 T C 0.264 174.885 174.700 -0.131 0.000 0.928 298 T CA -0.677 61.307 62.100 -0.194 0.000 1.045 298 T CB -0.367 68.420 68.868 -0.135 0.000 0.902 298 T HN 0.179 nan 8.240 nan 0.000 0.500 299 L N 3.989 125.162 121.223 -0.084 0.000 2.268 299 L HA 0.317 4.656 4.340 -0.001 0.000 0.289 299 L C 0.748 177.645 176.870 0.045 0.000 1.064 299 L CA -0.760 54.078 54.840 -0.003 0.000 0.824 299 L CB 0.566 42.623 42.059 -0.003 0.000 1.202 299 L HN 0.718 nan 8.230 nan 0.000 0.433 300 D N 6.709 127.169 120.400 0.101 0.000 2.344 300 D HA 0.093 4.732 4.640 -0.001 0.000 0.253 300 D C -1.745 174.701 176.300 0.244 0.000 1.255 300 D CA -1.286 52.802 54.000 0.146 0.000 0.894 300 D CB 1.540 42.424 40.800 0.140 0.000 1.067 300 D HN 0.291 nan 8.370 nan 0.000 0.492 301 P HA 0.180 nan 4.420 nan 0.000 0.262 301 P C 0.522 177.835 177.300 0.021 0.000 1.304 301 P CA -0.047 63.091 63.100 0.064 0.000 0.859 301 P CB 0.437 32.146 31.700 0.015 0.000 1.310 302 R N -0.315 120.243 120.500 0.097 0.000 2.359 302 R HA 0.241 4.580 4.340 -0.001 0.000 0.231 302 R C 0.698 177.042 176.300 0.073 0.000 0.913 302 R CA -0.105 56.029 56.100 0.057 0.000 1.075 302 R CB -0.912 29.429 30.300 0.068 0.000 1.087 302 R HN 0.290 nan 8.270 nan 0.000 0.515 303 F N -1.202 118.724 119.950 -0.039 0.000 2.380 303 F HA 0.495 5.021 4.527 -0.001 0.000 0.321 303 F C 0.104 175.854 175.800 -0.084 0.000 1.103 303 F CA -1.192 56.776 58.000 -0.054 0.000 1.067 303 F CB 0.744 39.725 39.000 -0.031 0.000 1.265 303 F HN -0.234 nan 8.300 nan 0.000 0.517 304 Q N 0.644 120.508 119.800 0.107 0.000 2.245 304 Q HA 0.302 4.641 4.340 -0.001 0.000 0.256 304 Q C -0.430 175.528 176.000 -0.070 0.000 0.942 304 Q CA -0.538 55.196 55.803 -0.115 0.000 0.896 304 Q CB 1.974 30.551 28.738 -0.268 0.000 1.272 304 Q HN 1.009 nan 8.270 nan 0.000 0.442 305 T N 2.861 117.318 114.554 -0.161 0.000 3.091 305 T HA 0.213 4.562 4.350 -0.001 0.000 0.277 305 T C -1.518 173.127 174.700 -0.092 0.000 0.996 305 T CA -0.014 62.069 62.100 -0.027 0.000 0.897 305 T CB 0.145 69.014 68.868 0.002 0.000 1.109 305 T HN 0.576 nan 8.240 nan 0.000 0.534 306 Y N -0.265 119.777 120.300 -0.431 0.000 2.689 306 Y HA 0.735 5.284 4.550 -0.001 0.000 0.333 306 Y C -1.248 174.410 175.900 -0.402 0.000 1.208 306 Y CA -1.989 55.792 58.100 -0.531 0.000 1.055 306 Y CB 0.781 38.370 38.460 -1.451 0.000 1.304 306 Y HN 0.041 nan 8.280 nan 0.000 0.455 307 R N 0.247 120.560 120.500 -0.312 0.000 2.744 307 R HA 0.584 4.923 4.340 -0.001 0.000 0.279 307 R C -2.202 174.114 176.300 0.026 0.000 0.977 307 R CA -0.920 54.993 56.100 -0.311 0.000 0.906 307 R CB 1.329 31.493 30.300 -0.227 0.000 1.197 307 R HN 0.640 nan 8.270 nan 0.000 0.463 308 Y N 2.802 123.179 120.300 0.129 0.000 2.465 308 Y HA 0.131 4.680 4.550 -0.001 0.000 0.331 308 Y C 1.061 177.001 175.900 0.067 0.000 1.102 308 Y CA -0.463 57.725 58.100 0.148 0.000 1.358 308 Y CB 0.895 39.436 38.460 0.136 0.000 1.213 308 Y HN 0.560 nan 8.280 nan 0.000 0.525 309 L N 2.409 123.791 121.223 0.264 0.000 2.298 309 L HA 0.204 4.543 4.340 -0.001 0.000 0.209 309 L C 0.817 177.756 176.870 0.114 0.000 1.084 309 L CA 0.421 55.347 54.840 0.143 0.000 0.816 309 L CB 0.193 42.311 42.059 0.098 0.000 0.967 309 L HN 0.390 nan 8.230 nan 0.000 0.460 310 R N 0.238 120.817 120.500 0.132 0.000 2.502 310 R HA 0.342 4.681 4.340 -0.001 0.000 0.298 310 R C -1.140 175.093 176.300 -0.111 0.000 1.018 310 R CA -0.263 55.852 56.100 0.025 0.000 0.899 310 R CB 1.662 31.981 30.300 0.030 0.000 1.181 310 R HN -0.177 nan 8.270 nan 0.000 0.444 311 T N 6.013 120.383 114.554 -0.307 0.000 2.889 311 T HA 0.326 4.675 4.350 -0.001 0.000 0.291 311 T C -2.451 172.037 174.700 -0.353 0.000 0.995 311 T CA -1.284 60.394 62.100 -0.702 0.000 1.092 311 T CB 1.421 69.944 68.868 -0.575 0.000 0.954 311 T HN 0.444 nan 8.240 nan 0.000 0.506 312 P HA 0.207 nan 4.420 nan 0.000 0.266 312 P C -0.241 177.001 177.300 -0.097 0.000 1.195 312 P CA -0.027 62.997 63.100 -0.126 0.000 0.768 312 P CB 0.551 32.207 31.700 -0.073 0.000 0.838 313 E N 1.121 121.292 120.200 -0.048 0.000 2.392 313 E HA 0.246 4.595 4.350 -0.001 0.000 0.269 313 E C -0.470 176.129 176.600 -0.003 0.000 0.924 313 E CA -0.871 55.511 56.400 -0.029 0.000 0.784 313 E CB 1.165 30.851 29.700 -0.023 0.000 1.292 313 E HN 0.406 nan 8.360 nan 0.000 0.447 314 E N 2.762 122.960 120.200 -0.004 0.000 2.415 314 E HA 0.094 4.443 4.350 -0.001 0.000 0.260 314 E C -1.888 174.744 176.600 0.053 0.000 1.016 314 E CA -1.145 55.258 56.400 0.005 0.000 0.924 314 E CB 0.155 29.836 29.700 -0.031 0.000 0.961 314 E HN 0.098 nan 8.360 nan 0.000 0.459 315 P HA -0.053 nan 4.420 nan 0.000 0.270 315 P C 0.474 177.916 177.300 0.237 0.000 1.223 315 P CA -0.049 63.161 63.100 0.183 0.000 0.785 315 P CB 0.929 32.793 31.700 0.273 0.000 0.923 316 V N 0.245 120.276 119.914 0.195 0.000 2.685 316 V HA -0.018 4.101 4.120 -0.001 0.000 0.244 316 V C 1.162 177.415 176.094 0.265 0.000 1.054 316 V CA 1.465 63.880 62.300 0.192 0.000 1.076 316 V CB -0.933 30.950 31.823 0.101 0.000 0.725 316 V HN 0.627 nan 8.190 nan 0.000 0.467 317 K N 0.060 120.553 120.400 0.154 0.000 2.400 317 K HA 0.707 5.027 4.320 -0.001 0.000 0.246 317 K C -0.929 175.439 176.600 -0.387 0.000 0.995 317 K CA -1.155 55.103 56.287 -0.049 0.000 0.840 317 K CB 1.651 34.108 32.500 -0.072 0.000 1.293 317 K HN -0.108 nan 8.250 nan 0.000 0.445 318 R N 0.895 120.878 120.500 -0.861 0.000 2.738 318 R HA 0.104 4.443 4.340 -0.001 0.000 0.268 318 R C -0.197 175.816 176.300 -0.477 0.000 1.062 318 R CA -0.136 55.323 56.100 -1.069 0.000 1.158 318 R CB -0.068 29.680 30.300 -0.920 0.000 1.046 318 R HN 0.570 nan 8.270 nan 0.000 0.493 319 D N 0.000 120.176 120.400 -0.373 0.000 6.856 319 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 319 D CA 0.000 53.885 54.000 -0.192 0.000 0.868 319 D CB 0.000 40.725 40.800 -0.124 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683