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 2j3g_1_A DATA FIRST_RESID 76 DATA SEQUENCE GPRTcKDLLD RGHFLSGWHT IYLPDCRPLT VLcDMDTDGG GWTVFQRRVD DATA SEQUENCE GSVDFYRDWA TYKQGFGSRL GEFWLGNDNI HALTAQGTSE LRTDLVDFED DATA SEQUENCE NYQFAKYRSF KVADEAEKYN LVLGAFVEGS AGDSLTFHNN QSFSTKDQDN DATA SEQUENCE DLNTGNcAVM FQGAWWYKNc HTSNLNGRYL RGTHGSFANG INWKSGKGYN DATA SEQUENCE YSYKVSEMKV RPA 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 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 76 G C 0.000 174.998 174.900 0.164 0.000 0.946 76 G CA 0.000 45.111 45.100 0.018 0.000 0.502 77 P HA 0.209 nan 4.420 nan 0.000 0.271 77 P C 0.392 177.750 177.300 0.097 0.000 1.226 77 P CA -0.304 62.850 63.100 0.090 0.000 0.765 77 P CB 1.561 33.263 31.700 0.003 0.000 0.835 78 R N 1.768 122.288 120.500 0.033 0.000 2.250 78 R HA 0.138 4.480 4.340 0.002 0.000 0.194 78 R C 0.457 176.735 176.300 -0.036 0.000 0.927 78 R CA 0.224 56.336 56.100 0.020 0.000 1.052 78 R CB -0.062 30.250 30.300 0.020 0.000 1.055 78 R HN 0.487 nan 8.270 nan 0.000 0.537 79 T N -3.554 110.963 114.554 -0.061 0.000 2.907 79 T HA 0.328 4.679 4.350 0.002 0.000 0.290 79 T C 0.912 175.541 174.700 -0.118 0.000 1.066 79 T CA -0.868 61.182 62.100 -0.084 0.000 1.012 79 T CB 1.583 70.399 68.868 -0.088 0.000 1.184 79 T HN 0.118 nan 8.240 nan 0.000 0.522 80 c N 0.460 118.986 118.600 -0.124 0.000 2.419 80 c HA 0.039 4.610 4.570 0.002 0.000 0.281 80 c C 2.700 176.685 174.090 -0.175 0.000 1.336 80 c CA 0.732 56.964 56.329 -0.161 0.000 1.770 80 c CB -1.243 41.197 42.510 -0.118 0.000 1.929 80 c HN 1.065 nan 8.230 nan 0.000 0.509 81 K N 1.713 122.013 120.400 -0.167 0.000 2.063 81 K HA -0.141 4.180 4.320 0.002 0.000 0.208 81 K C 1.420 177.937 176.600 -0.138 0.000 1.048 81 K CA 1.822 58.007 56.287 -0.170 0.000 0.928 81 K CB -0.525 31.867 32.500 -0.179 0.000 0.713 81 K HN 0.367 nan 8.250 nan 0.000 0.442 82 D N 0.098 120.425 120.400 -0.122 0.000 2.104 82 D HA -0.156 4.485 4.640 0.002 0.000 0.194 82 D C 1.884 178.114 176.300 -0.117 0.000 0.994 82 D CA 1.246 55.187 54.000 -0.099 0.000 0.830 82 D CB -0.178 40.577 40.800 -0.075 0.000 0.959 82 D HN 0.182 nan 8.370 nan 0.000 0.452 83 L N 0.011 121.128 121.223 -0.177 0.000 2.083 83 L HA -0.161 4.180 4.340 0.002 0.000 0.209 83 L C 2.349 179.105 176.870 -0.190 0.000 1.083 83 L CA 0.414 55.109 54.840 -0.243 0.000 0.752 83 L CB -0.321 41.432 42.059 -0.509 0.000 0.899 83 L HN 0.090 nan 8.230 nan 0.000 0.433 84 L N -0.106 120.997 121.223 -0.200 0.000 2.079 84 L HA -0.238 4.104 4.340 0.002 0.000 0.210 84 L C 1.967 178.727 176.870 -0.183 0.000 1.081 84 L CA 1.871 56.593 54.840 -0.196 0.000 0.752 84 L CB -0.662 41.323 42.059 -0.124 0.000 0.896 84 L HN 0.219 nan 8.230 nan 0.000 0.433 85 D N -0.543 119.785 120.400 -0.120 0.000 2.178 85 D HA -0.178 4.463 4.640 0.002 0.000 0.202 85 D C 1.880 178.133 176.300 -0.078 0.000 0.974 85 D CA 0.944 54.898 54.000 -0.077 0.000 0.841 85 D CB -0.161 40.602 40.800 -0.061 0.000 0.953 85 D HN 0.208 nan 8.370 nan 0.000 0.478 86 R N 0.334 120.785 120.500 -0.081 0.000 2.423 86 R HA 0.194 4.535 4.340 0.002 0.000 0.248 86 R C 0.778 176.982 176.300 -0.160 0.000 1.019 86 R CA 0.610 56.679 56.100 -0.053 0.000 1.119 86 R CB -0.707 29.610 30.300 0.028 0.000 1.176 86 R HN 0.054 nan 8.270 nan 0.000 0.526 87 G N 0.547 109.137 108.800 -0.351 0.000 2.176 87 G HA2 -0.301 3.660 3.960 0.002 0.000 0.252 87 G HA3 -0.301 3.660 3.960 0.002 0.000 0.252 87 G C -0.860 173.407 174.900 -1.055 0.000 1.024 87 G CA 0.413 45.064 45.100 -0.749 0.000 0.755 87 G HN 0.594 nan 8.290 nan 0.000 0.507 88 H N -0.909 117.690 119.070 -0.785 0.000 2.690 88 H HA 0.540 5.097 4.556 0.002 0.000 0.289 88 H C 0.751 175.747 175.328 -0.553 0.000 1.089 88 H CA -0.453 55.282 56.048 -0.521 0.000 1.299 88 H CB 0.370 29.909 29.762 -0.373 0.000 1.405 88 H HN 0.212 nan 8.280 nan 0.000 0.463 89 F N 1.371 121.362 119.950 0.068 0.000 2.731 89 F HA 0.146 4.674 4.527 0.002 0.000 0.298 89 F C -0.090 175.743 175.800 0.054 0.000 1.106 89 F CA -0.266 57.758 58.000 0.040 0.000 1.329 89 F CB 0.551 39.558 39.000 0.012 0.000 1.100 89 F HN 0.302 nan 8.300 nan 0.000 0.592 90 L N 0.447 121.802 121.223 0.220 0.000 2.289 90 L HA 0.320 4.661 4.340 0.002 0.000 0.285 90 L C 0.556 177.524 176.870 0.163 0.000 1.049 90 L CA -0.540 54.402 54.840 0.170 0.000 0.804 90 L CB 1.117 43.267 42.059 0.151 0.000 1.195 90 L HN -0.158 nan 8.230 nan 0.000 0.428 91 S N 1.432 117.196 115.700 0.107 0.000 2.568 91 S HA 0.657 5.128 4.470 0.002 0.000 0.282 91 S C 0.425 175.066 174.600 0.069 0.000 1.338 91 S CA 0.327 58.571 58.200 0.073 0.000 1.045 91 S CB 0.669 63.879 63.200 0.018 0.000 0.873 91 S HN 0.997 nan 8.310 nan 0.000 0.516 92 G N 0.827 109.634 108.800 0.011 0.000 2.324 92 G HA2 0.275 4.237 3.960 0.002 0.000 0.293 92 G HA3 0.275 4.237 3.960 0.002 0.000 0.293 92 G C -2.183 172.572 174.900 -0.241 0.000 1.297 92 G CA -1.161 43.882 45.100 -0.095 0.000 0.853 92 G HN 0.577 nan 8.290 nan 0.000 0.535 93 W N 0.797 121.965 121.300 -0.221 0.000 2.345 93 W HA 0.677 5.338 4.660 0.002 0.000 0.308 93 W C 0.353 176.619 176.519 -0.422 0.000 1.273 93 W CA 0.305 57.515 57.345 -0.225 0.000 1.243 93 W CB 0.827 30.167 29.460 -0.201 0.000 1.260 93 W HN 0.564 nan 8.180 nan 0.000 0.509 94 H N -0.128 118.958 119.070 0.026 0.000 2.865 94 H HA 0.397 4.954 4.556 0.002 0.000 0.372 94 H C -0.194 175.080 175.328 -0.091 0.000 1.173 94 H CA -1.028 54.978 56.048 -0.069 0.000 1.147 94 H CB 1.939 31.589 29.762 -0.187 0.000 1.805 94 H HN 0.180 nan 8.280 nan 0.000 0.553 95 T N 2.223 116.763 114.554 -0.024 0.000 2.806 95 T HA 0.560 4.911 4.350 0.002 0.000 0.290 95 T C 0.005 174.503 174.700 -0.336 0.000 0.966 95 T CA -0.666 61.326 62.100 -0.179 0.000 1.060 95 T CB -0.250 68.494 68.868 -0.207 0.000 0.927 95 T HN 0.532 nan 8.240 nan 0.000 0.485 96 I N 1.644 121.989 120.570 -0.376 0.000 3.023 96 I HA 0.658 4.829 4.170 0.002 0.000 0.312 96 I C -1.473 174.311 176.117 -0.554 0.000 1.056 96 I CA -1.795 59.275 61.300 -0.384 0.000 1.033 96 I CB 1.807 39.706 38.000 -0.168 0.000 1.233 96 I HN 0.526 nan 8.210 nan 0.000 0.462 97 Y N 2.466 122.751 120.300 -0.025 0.000 2.334 97 Y HA 0.552 5.104 4.550 0.002 0.000 0.336 97 Y C -0.171 175.715 175.900 -0.023 0.000 0.960 97 Y CA -0.640 57.448 58.100 -0.020 0.000 1.164 97 Y CB 1.637 40.086 38.460 -0.019 0.000 1.155 97 Y HN 0.346 nan 8.280 nan 0.000 0.478 98 L N 6.070 127.349 121.223 0.093 0.000 2.439 98 L HA 0.122 4.463 4.340 0.002 0.000 0.269 98 L C -1.246 175.657 176.870 0.055 0.000 1.179 98 L CA -1.381 53.486 54.840 0.045 0.000 0.828 98 L CB 0.408 42.482 42.059 0.025 0.000 1.106 98 L HN 0.453 nan 8.230 nan 0.000 0.467 99 P HA -0.263 nan 4.420 nan 0.000 0.227 99 P C 0.188 177.502 177.300 0.024 0.000 1.141 99 P CA 1.619 64.726 63.100 0.013 0.000 0.964 99 P CB 0.084 31.781 31.700 -0.006 0.000 0.784 100 D N -2.736 117.682 120.400 0.030 0.000 2.894 100 D HA 0.129 4.770 4.640 0.002 0.000 0.248 100 D C 0.482 176.809 176.300 0.045 0.000 1.291 100 D CA -0.260 53.758 54.000 0.031 0.000 0.840 100 D CB -0.756 40.061 40.800 0.028 0.000 1.044 100 D HN 0.132 nan 8.370 nan 0.000 0.484 101 C N 0.355 119.697 119.300 0.069 0.000 5.102 101 C HA -0.205 4.256 4.460 0.002 0.000 0.236 101 C C 0.825 175.907 174.990 0.153 0.000 1.316 101 C CA -0.063 59.012 59.018 0.095 0.000 1.394 101 C CB -2.014 25.748 27.740 0.036 0.000 1.902 101 C HN 0.500 nan 8.230 nan 0.000 0.644 102 R N 1.362 121.930 120.500 0.114 0.000 2.370 102 R HA 0.353 4.694 4.340 0.002 0.000 0.309 102 R C -2.208 174.148 176.300 0.093 0.000 1.059 102 R CA -0.913 55.242 56.100 0.093 0.000 0.981 102 R CB 0.651 30.981 30.300 0.050 0.000 0.972 102 R HN 0.321 nan 8.270 nan 0.000 0.437 103 P HA 0.030 nan 4.420 nan 0.000 0.268 103 P C -1.107 176.135 177.300 -0.096 0.000 1.205 103 P CA 0.051 63.109 63.100 -0.069 0.000 0.771 103 P CB 0.644 32.358 31.700 0.024 0.000 0.858 104 L N 1.953 123.077 121.223 -0.166 0.000 2.543 104 L HA 0.268 4.609 4.340 0.002 0.000 0.265 104 L C -0.822 175.998 176.870 -0.084 0.000 0.945 104 L CA -0.399 54.385 54.840 -0.093 0.000 0.869 104 L CB 2.299 44.319 42.059 -0.066 0.000 1.294 104 L HN 0.227 nan 8.230 nan 0.000 0.405 105 T N 3.830 118.369 114.554 -0.025 0.000 2.723 105 T HA 0.405 4.757 4.350 0.002 0.000 0.297 105 T C -0.004 174.818 174.700 0.203 0.000 0.925 105 T CA -0.261 61.877 62.100 0.063 0.000 1.030 105 T CB 0.749 69.644 68.868 0.045 0.000 0.905 105 T HN 0.386 nan 8.240 nan 0.000 0.502 106 V N 2.460 122.451 119.914 0.129 0.000 2.994 106 V HA 0.729 4.851 4.120 0.002 0.000 0.318 106 V C -0.257 175.648 176.094 -0.315 0.000 1.085 106 V CA -1.457 60.847 62.300 0.007 0.000 0.998 106 V CB 1.523 33.315 31.823 -0.051 0.000 1.063 106 V HN 0.590 nan 8.190 nan 0.000 0.447 107 L N 3.105 123.796 121.223 -0.887 0.000 2.278 107 L HA 0.541 4.882 4.340 0.002 0.000 0.287 107 L C -0.147 176.479 176.870 -0.406 0.000 1.072 107 L CA 0.214 54.378 54.840 -1.127 0.000 0.819 107 L CB -0.115 41.081 42.059 -1.438 0.000 1.176 107 L HN 0.919 nan 8.230 nan 0.000 0.435 108 c N 3.998 122.457 118.600 -0.235 0.000 2.307 108 c HA 0.353 4.924 4.570 0.002 0.000 0.340 108 c C 0.125 174.187 174.090 -0.047 0.000 1.275 108 c CA -0.805 55.474 56.329 -0.084 0.000 1.811 108 c CB 0.422 42.894 42.510 -0.063 0.000 2.372 108 c HN 0.728 nan 8.230 nan 0.000 0.531 109 D N 3.717 124.132 120.400 0.026 0.000 2.428 109 D HA 0.236 4.877 4.640 0.002 0.000 0.221 109 D C 0.532 176.905 176.300 0.123 0.000 1.123 109 D CA -0.328 53.706 54.000 0.057 0.000 0.869 109 D CB 0.715 41.551 40.800 0.060 0.000 1.032 109 D HN 0.339 nan 8.370 nan 0.000 0.506 110 M N 2.272 121.919 119.600 0.077 0.000 2.495 110 M HA 0.066 4.547 4.480 0.002 0.000 0.237 110 M C 0.833 177.196 176.300 0.105 0.000 1.131 110 M CA 0.123 55.475 55.300 0.086 0.000 1.032 110 M CB -0.087 32.560 32.600 0.078 0.000 1.513 110 M HN 0.338 nan 8.290 nan 0.000 0.488 111 D N 0.183 120.633 120.400 0.084 0.000 2.725 111 D HA 0.052 4.694 4.640 0.002 0.000 0.269 111 D C -0.035 176.285 176.300 0.033 0.000 1.018 111 D CA 0.786 54.813 54.000 0.044 0.000 0.956 111 D CB 0.493 41.290 40.800 -0.004 0.000 1.141 111 D HN 0.091 nan 8.370 nan 0.000 0.478 112 T N 1.794 116.354 114.554 0.010 0.000 2.928 112 T HA 0.002 4.354 4.350 0.002 0.000 0.305 112 T C -0.035 174.721 174.700 0.092 0.000 1.035 112 T CA 0.197 62.262 62.100 -0.059 0.000 1.145 112 T CB 0.459 69.182 68.868 -0.243 0.000 0.963 112 T HN 0.149 nan 8.240 nan 0.000 0.545 113 D N 1.701 122.110 120.400 0.015 0.000 2.755 113 D HA -0.213 4.428 4.640 0.002 0.000 0.227 113 D C 1.249 177.681 176.300 0.220 0.000 1.211 113 D CA 1.893 55.944 54.000 0.085 0.000 0.663 113 D CB -1.312 39.521 40.800 0.055 0.000 0.983 113 D HN 1.117 nan 8.370 nan 0.000 0.407 114 G N -0.855 108.018 108.800 0.122 0.000 2.225 114 G HA2 0.033 3.994 3.960 0.002 0.000 0.254 114 G HA3 0.033 3.994 3.960 0.002 0.000 0.254 114 G C 1.356 176.303 174.900 0.079 0.000 0.988 114 G CA 0.728 45.876 45.100 0.081 0.000 0.625 114 G HN 1.885 nan 8.290 nan 0.000 0.527 115 G N -1.180 107.729 108.800 0.181 0.000 2.828 115 G HA2 0.457 4.418 3.960 0.002 0.000 0.463 115 G HA3 0.457 4.418 3.960 0.002 0.000 0.463 115 G C 1.472 176.331 174.900 -0.068 0.000 1.394 115 G CA 1.217 46.408 45.100 0.153 0.000 0.862 115 G HN 2.578 nan 8.290 nan 0.000 0.540 116 G N -2.390 106.369 108.800 -0.067 0.000 2.132 116 G HA2 -0.103 3.859 3.960 0.002 0.000 0.234 116 G HA3 -0.103 3.859 3.960 0.002 0.000 0.234 116 G C 0.278 175.010 174.900 -0.281 0.000 0.989 116 G CA 0.876 45.850 45.100 -0.211 0.000 0.676 116 G HN 1.551 nan 8.290 nan 0.000 0.522 117 W N 0.516 121.781 121.300 -0.059 0.000 2.376 117 W HA 0.619 5.280 4.660 0.001 0.000 0.322 117 W C 0.569 177.056 176.519 -0.053 0.000 1.160 117 W CA -0.368 56.950 57.345 -0.045 0.000 1.218 117 W CB 1.154 30.586 29.460 -0.047 0.000 1.205 117 W HN 0.032 nan 8.180 nan 0.000 0.559 118 T N 2.960 117.638 114.554 0.206 0.000 2.743 118 T HA 0.337 4.688 4.350 0.002 0.000 0.292 118 T C -0.264 174.547 174.700 0.186 0.000 0.972 118 T CA -0.594 61.579 62.100 0.122 0.000 0.967 118 T CB 0.433 69.347 68.868 0.077 0.000 0.926 118 T HN 0.086 nan 8.240 nan 0.000 0.459 119 V N 5.739 125.707 119.914 0.090 0.000 2.461 119 V HA 0.258 4.379 4.120 0.002 0.000 0.275 119 V C 0.608 176.804 176.094 0.171 0.000 1.047 119 V CA -0.213 62.120 62.300 0.056 0.000 0.955 119 V CB 0.124 31.953 31.823 0.010 0.000 0.988 119 V HN 0.981 nan 8.190 nan 0.000 0.471 120 F N 1.269 121.203 119.950 -0.026 0.000 2.728 120 F HA 0.511 5.039 4.527 0.003 0.000 0.314 120 F C 0.446 176.061 175.800 -0.308 0.000 1.094 120 F CA -0.153 57.789 58.000 -0.097 0.000 1.217 120 F CB 0.413 39.281 39.000 -0.220 0.000 1.056 120 F HN 0.432 nan 8.300 nan 0.000 0.577 121 Q N 1.958 121.296 119.800 -0.771 0.000 2.345 121 Q HA 0.514 4.855 4.340 0.002 0.000 0.275 121 Q C -1.685 173.922 176.000 -0.655 0.000 1.063 121 Q CA -0.630 54.813 55.803 -0.601 0.000 0.819 121 Q CB 3.180 31.757 28.738 -0.267 0.000 1.356 121 Q HN 0.562 nan 8.270 nan 0.000 0.418 122 R N 2.225 122.346 120.500 -0.632 0.000 2.561 122 R HA 0.511 4.852 4.340 0.002 0.000 0.266 122 R C -1.521 174.670 176.300 -0.181 0.000 1.091 122 R CA -0.530 55.332 56.100 -0.397 0.000 0.927 122 R CB 1.277 31.345 30.300 -0.387 0.000 1.240 122 R HN 0.511 nan 8.270 nan 0.000 0.449 123 R N 3.344 123.779 120.500 -0.109 0.000 2.561 123 R HA 0.424 4.765 4.340 0.002 0.000 0.297 123 R C -0.640 175.707 176.300 0.080 0.000 0.969 123 R CA -0.657 55.438 56.100 -0.009 0.000 0.879 123 R CB 1.954 32.248 30.300 -0.010 0.000 1.178 123 R HN 0.493 nan 8.270 nan 0.000 0.445 124 V N 1.024 120.984 119.914 0.076 0.000 3.245 124 V HA 0.001 4.122 4.120 0.002 0.000 0.246 124 V C -0.225 175.885 176.094 0.026 0.000 1.487 124 V CA 1.271 63.619 62.300 0.081 0.000 1.154 124 V CB 0.692 32.551 31.823 0.060 0.000 0.971 124 V HN 0.870 nan 8.190 nan 0.000 0.443 125 D N -1.606 118.608 120.400 -0.311 0.000 2.475 125 D HA 0.249 4.890 4.640 0.002 0.000 0.306 125 D C 1.261 177.050 176.300 -0.851 0.000 1.304 125 D CA 0.839 54.587 54.000 -0.419 0.000 0.862 125 D CB 0.312 41.047 40.800 -0.108 0.000 1.306 125 D HN 0.705 nan 8.370 nan 0.000 0.494 126 G N 0.759 108.852 108.800 -1.179 0.000 2.148 126 G HA2 -0.342 3.619 3.960 0.002 0.000 0.254 126 G HA3 -0.342 3.619 3.960 0.002 0.000 0.254 126 G C 1.163 175.952 174.900 -0.184 0.000 0.981 126 G CA 0.944 45.603 45.100 -0.735 0.000 0.670 126 G HN 0.868 nan 8.290 nan 0.000 0.528 127 S N -1.757 113.873 115.700 -0.117 0.000 2.461 127 S HA 0.401 4.872 4.470 0.002 0.000 0.228 127 S C 0.882 175.520 174.600 0.064 0.000 1.005 127 S CA 0.950 59.146 58.200 -0.007 0.000 0.942 127 S CB 0.547 63.749 63.200 0.003 0.000 0.776 127 S HN 0.912 nan 8.310 nan 0.000 0.514 128 V N 2.456 122.452 119.914 0.136 0.000 2.513 128 V HA 0.412 4.533 4.120 0.002 0.000 0.299 128 V C -0.618 175.645 176.094 0.280 0.000 1.035 128 V CA -0.997 61.421 62.300 0.196 0.000 0.889 128 V CB 1.657 33.626 31.823 0.243 0.000 0.988 128 V HN 0.243 nan 8.190 nan 0.000 0.440 129 D N 2.425 122.926 120.400 0.168 0.000 2.343 129 D HA 0.219 4.861 4.640 0.002 0.000 0.255 129 D C 0.065 176.453 176.300 0.146 0.000 1.187 129 D CA 0.101 54.210 54.000 0.181 0.000 0.875 129 D CB 0.849 41.696 40.800 0.078 0.000 1.136 129 D HN 0.369 nan 8.370 nan 0.000 0.469 130 F N 2.620 122.702 119.950 0.220 0.000 2.695 130 F HA 0.120 4.648 4.527 0.001 0.000 0.303 130 F C 0.348 176.328 175.800 0.300 0.000 1.091 130 F CA -0.426 57.759 58.000 0.308 0.000 1.300 130 F CB -0.038 39.210 39.000 0.413 0.000 1.071 130 F HN 0.397 nan 8.300 nan 0.000 0.578 131 Y N 3.267 123.685 120.300 0.196 0.000 2.570 131 Y HA 0.367 4.918 4.550 0.002 0.000 0.336 131 Y C 0.073 175.998 175.900 0.043 0.000 1.284 131 Y CA -0.842 57.343 58.100 0.141 0.000 1.761 131 Y CB -0.686 37.832 38.460 0.096 0.000 1.724 131 Y HN -0.161 nan 8.280 nan 0.000 0.455 132 R N 1.848 122.321 120.500 -0.046 0.000 2.888 132 R HA 0.287 4.628 4.340 0.002 0.000 0.266 132 R C -0.477 175.801 176.300 -0.035 0.000 1.020 132 R CA -0.905 55.070 56.100 -0.209 0.000 0.963 132 R CB 0.888 30.818 30.300 -0.617 0.000 1.197 132 R HN 0.575 nan 8.270 nan 0.000 0.481 133 D N -0.757 119.609 120.400 -0.056 0.000 2.433 133 D HA -0.023 4.618 4.640 0.002 0.000 0.255 133 D C 1.020 177.464 176.300 0.240 0.000 1.226 133 D CA -0.589 53.456 54.000 0.076 0.000 1.015 133 D CB 0.587 41.413 40.800 0.043 0.000 1.091 133 D HN 0.493 nan 8.370 nan 0.000 0.527 134 W N 0.373 121.739 121.300 0.109 0.000 2.318 134 W HA -0.275 4.387 4.660 0.003 0.000 0.313 134 W C 1.805 178.435 176.519 0.184 0.000 1.221 134 W CA 2.326 59.778 57.345 0.179 0.000 1.266 134 W CB -0.428 29.112 29.460 0.135 0.000 1.150 134 W HN 0.526 nan 8.180 nan 0.000 0.496 135 A N 0.194 123.184 122.820 0.284 0.000 1.933 135 A HA -0.192 4.129 4.320 0.002 0.000 0.218 135 A C 1.920 179.541 177.584 0.062 0.000 1.175 135 A CA 2.413 54.550 52.037 0.166 0.000 0.628 135 A CB -1.207 17.890 19.000 0.162 0.000 0.814 135 A HN 0.315 nan 8.150 nan 0.000 0.444 136 T N -1.627 112.943 114.554 0.027 0.000 2.812 136 T HA -0.093 4.259 4.350 0.002 0.000 0.264 136 T C 1.688 176.402 174.700 0.023 0.000 1.042 136 T CA 1.488 63.559 62.100 -0.048 0.000 1.140 136 T CB -0.399 68.318 68.868 -0.251 0.000 0.870 136 T HN 0.533 nan 8.240 nan 0.000 0.445 137 Y N 1.603 121.897 120.300 -0.011 0.000 2.352 137 Y HA -0.041 4.511 4.550 0.003 0.000 0.292 137 Y C 2.462 178.322 175.900 -0.067 0.000 1.136 137 Y CA 1.043 59.134 58.100 -0.015 0.000 1.227 137 Y CB -0.101 38.210 38.460 -0.247 0.000 0.991 137 Y HN 0.114 nan 8.280 nan 0.000 0.545 138 K N 0.752 121.102 120.400 -0.084 0.000 2.057 138 K HA -0.231 4.090 4.320 0.002 0.000 0.206 138 K C 1.888 178.486 176.600 -0.004 0.000 1.050 138 K CA 1.872 58.075 56.287 -0.140 0.000 0.935 138 K CB -0.124 32.317 32.500 -0.097 0.000 0.715 138 K HN 0.516 nan 8.250 nan 0.000 0.439 139 Q N -0.496 119.338 119.800 0.057 0.000 2.402 139 Q HA 0.178 4.519 4.340 0.002 0.000 0.206 139 Q C 0.260 176.316 176.000 0.093 0.000 0.919 139 Q CA 0.398 56.241 55.803 0.066 0.000 0.923 139 Q CB 0.599 29.374 28.738 0.061 0.000 1.048 139 Q HN 0.297 nan 8.270 nan 0.000 0.515 140 G N 1.100 110.011 108.800 0.185 0.000 2.675 140 G HA2 0.034 3.995 3.960 0.002 0.000 0.686 140 G HA3 0.034 3.995 3.960 0.002 0.000 0.686 140 G C -0.684 174.348 174.900 0.220 0.000 1.215 140 G CA -0.444 44.770 45.100 0.189 0.000 0.777 140 G HN 0.550 nan 8.290 nan 0.000 0.638 141 F N -1.044 118.925 119.950 0.031 0.000 2.741 141 F HA 0.923 5.451 4.527 0.001 0.000 0.313 141 F C 0.759 176.551 175.800 -0.012 0.000 1.153 141 F CA -0.034 57.928 58.000 -0.063 0.000 0.931 141 F CB 1.072 39.951 39.000 -0.202 0.000 1.335 141 F HN 2.471 nan 8.300 nan 0.000 0.460 142 G N 0.708 109.612 108.800 0.172 0.000 2.418 142 G HA2 0.380 4.342 3.960 0.002 0.000 0.206 142 G HA3 0.380 4.342 3.960 0.002 0.000 0.206 142 G C -1.194 173.747 174.900 0.069 0.000 1.202 142 G CA -0.337 44.841 45.100 0.130 0.000 1.061 142 G HN 1.843 nan 8.290 nan 0.000 0.563 143 S N -1.118 114.641 115.700 0.099 0.000 2.548 143 S HA 0.630 5.101 4.470 0.002 0.000 0.276 143 S C 1.114 175.657 174.600 -0.096 0.000 1.129 143 S CA 0.112 58.297 58.200 -0.025 0.000 0.931 143 S CB 1.703 64.917 63.200 0.022 0.000 1.068 143 S HN 0.788 nan 8.310 nan 0.000 0.480 144 R N 2.048 122.289 120.500 -0.432 0.000 2.237 144 R HA 0.009 4.350 4.340 0.002 0.000 0.219 144 R C 0.951 177.152 176.300 -0.166 0.000 1.080 144 R CA 0.728 56.356 56.100 -0.786 0.000 0.995 144 R CB -0.327 29.093 30.300 -1.467 0.000 0.875 144 R HN 0.475 nan 8.270 nan 0.000 0.462 145 L N -0.925 120.255 121.223 -0.072 0.000 2.418 145 L HA 0.086 4.428 4.340 0.002 0.000 0.218 145 L C 1.413 178.363 176.870 0.134 0.000 1.125 145 L CA 1.290 56.151 54.840 0.035 0.000 0.835 145 L CB -0.180 41.877 42.059 -0.003 0.000 0.953 145 L HN 0.242 nan 8.230 nan 0.000 0.454 146 G N -2.038 106.876 108.800 0.190 0.000 3.551 146 G HA2 0.178 4.139 3.960 0.002 0.000 0.174 146 G HA3 0.178 4.139 3.960 0.002 0.000 0.174 146 G C -0.682 174.421 174.900 0.338 0.000 1.280 146 G CA -0.441 44.789 45.100 0.217 0.000 1.236 146 G HN 0.123 nan 8.290 nan 0.000 0.731 147 E N 0.173 120.547 120.200 0.290 0.000 2.313 147 E HA 0.566 4.917 4.350 0.002 0.000 0.272 147 E C -1.014 175.869 176.600 0.470 0.000 1.038 147 E CA -0.280 56.325 56.400 0.341 0.000 0.863 147 E CB 1.527 31.435 29.700 0.347 0.000 1.060 147 E HN 0.451 nan 8.360 nan 0.000 0.402 148 F N -1.049 119.081 119.950 0.300 0.000 2.773 148 F HA 0.490 5.018 4.527 0.002 0.000 0.314 148 F C -2.053 173.832 175.800 0.141 0.000 1.160 148 F CA -1.279 56.772 58.000 0.085 0.000 0.920 148 F CB 1.173 40.227 39.000 0.089 0.000 1.323 148 F HN 0.524 nan 8.300 nan 0.000 0.457 149 W N 5.412 126.497 121.300 -0.358 0.000 2.619 149 W HA 0.380 5.040 4.660 0.001 0.000 0.327 149 W C -0.410 176.104 176.519 -0.009 0.000 1.027 149 W CA -0.886 56.293 57.345 -0.276 0.000 1.233 149 W CB 2.068 31.035 29.460 -0.822 0.000 1.370 149 W HN 0.852 nan 8.180 nan 0.000 0.453 150 L N 4.668 125.777 121.223 -0.190 0.000 2.187 150 L HA 0.004 4.345 4.340 0.002 0.000 0.213 150 L C 0.946 177.717 176.870 -0.164 0.000 1.100 150 L CA 2.263 57.070 54.840 -0.055 0.000 0.765 150 L CB -0.417 41.634 42.059 -0.014 0.000 0.904 150 L HN 0.749 nan 8.230 nan 0.000 0.437 151 G N -1.022 107.555 108.800 -0.373 0.000 3.055 151 G HA2 -0.194 3.767 3.960 0.002 0.000 0.685 151 G HA3 -0.194 3.767 3.960 0.002 0.000 0.685 151 G C -0.017 174.797 174.900 -0.144 0.000 1.212 151 G CA -0.230 44.853 45.100 -0.030 0.000 0.822 151 G HN 0.068 nan 8.290 nan 0.000 0.610 152 N N 0.795 119.432 118.700 -0.105 0.000 2.120 152 N HA -0.094 4.647 4.740 0.002 0.000 0.188 152 N C 1.688 176.932 175.510 -0.443 0.000 1.024 152 N CA 1.571 54.293 53.050 -0.547 0.000 0.852 152 N CB -0.086 37.522 38.487 -1.464 0.000 1.003 152 N HN 0.656 nan 8.380 nan 0.000 0.424 153 D N 0.985 121.258 120.400 -0.212 0.000 2.092 153 D HA -0.095 4.546 4.640 0.002 0.000 0.193 153 D C 1.542 177.864 176.300 0.037 0.000 0.994 153 D CA 0.851 54.873 54.000 0.036 0.000 0.828 153 D CB -0.411 40.435 40.800 0.077 0.000 0.963 153 D HN 0.230 nan 8.370 nan 0.000 0.450 154 N N 0.611 119.292 118.700 -0.032 0.000 2.120 154 N HA -0.100 4.641 4.740 0.002 0.000 0.188 154 N C 2.148 177.604 175.510 -0.090 0.000 1.024 154 N CA 0.510 53.532 53.050 -0.047 0.000 0.852 154 N CB -0.286 38.167 38.487 -0.058 0.000 1.003 154 N HN 0.315 nan 8.380 nan 0.000 0.424 155 I N 0.600 121.071 120.570 -0.164 0.000 2.226 155 I HA -0.261 3.910 4.170 0.002 0.000 0.245 155 I C 2.489 178.512 176.117 -0.158 0.000 1.100 155 I CA 1.058 62.210 61.300 -0.248 0.000 1.374 155 I CB -0.456 37.306 38.000 -0.398 0.000 1.057 155 I HN 0.305 nan 8.210 nan 0.000 0.413 156 H N 1.735 120.726 119.070 -0.133 0.000 2.321 156 H HA -0.151 4.406 4.556 0.002 0.000 0.300 156 H C 2.237 177.536 175.328 -0.048 0.000 1.087 156 H CA 1.760 57.777 56.048 -0.052 0.000 1.319 156 H CB 0.206 30.024 29.762 0.093 0.000 1.379 156 H HN 0.307 nan 8.280 nan 0.000 0.501 157 A N 1.160 123.916 122.820 -0.108 0.000 1.948 157 A HA -0.135 4.186 4.320 0.002 0.000 0.220 157 A C 2.749 180.233 177.584 -0.167 0.000 1.177 157 A CA 1.487 53.440 52.037 -0.140 0.000 0.636 157 A CB -0.798 18.192 19.000 -0.017 0.000 0.815 157 A HN 0.449 nan 8.150 nan 0.000 0.449 158 L N -0.782 120.354 121.223 -0.144 0.000 2.131 158 L HA -0.059 4.282 4.340 0.002 0.000 0.206 158 L C 2.457 179.250 176.870 -0.129 0.000 1.087 158 L CA 1.607 56.378 54.840 -0.115 0.000 0.767 158 L CB -0.167 41.839 42.059 -0.088 0.000 0.917 158 L HN 0.600 nan 8.230 nan 0.000 0.441 159 T N -4.171 110.275 114.554 -0.180 0.000 3.105 159 T HA 0.360 4.711 4.350 0.002 0.000 0.253 159 T C 1.315 175.886 174.700 -0.214 0.000 1.047 159 T CA 0.324 62.323 62.100 -0.169 0.000 0.944 159 T CB 0.448 69.188 68.868 -0.214 0.000 1.016 159 T HN 0.162 nan 8.240 nan 0.000 0.544 160 A N 1.719 124.363 122.820 -0.293 0.000 1.861 160 A HA 0.254 4.576 4.320 0.002 0.000 0.214 160 A C 1.265 178.748 177.584 -0.169 0.000 1.322 160 A CA 0.422 52.261 52.037 -0.330 0.000 0.601 160 A CB -0.727 17.911 19.000 -0.604 0.000 0.966 160 A HN 0.494 nan 8.150 nan 0.000 0.471 161 Q N -0.182 119.536 119.800 -0.138 0.000 2.332 161 Q HA 0.452 4.793 4.340 0.002 0.000 0.263 161 Q C 0.410 176.370 176.000 -0.067 0.000 0.979 161 Q CA 0.870 56.627 55.803 -0.078 0.000 0.885 161 Q CB -0.037 28.666 28.738 -0.058 0.000 1.218 161 Q HN 1.640 nan 8.270 nan 0.000 0.405 162 G N 2.417 111.188 108.800 -0.049 0.000 2.796 162 G HA2 -0.139 3.823 3.960 0.002 0.000 0.226 162 G HA3 -0.139 3.823 3.960 0.002 0.000 0.226 162 G C -0.845 174.028 174.900 -0.045 0.000 1.381 162 G CA -0.312 44.763 45.100 -0.041 0.000 0.867 162 G HN 0.903 nan 8.290 nan 0.000 0.552 163 T N 0.032 114.566 114.554 -0.033 0.000 2.883 163 T HA 0.868 5.219 4.350 0.002 0.000 0.301 163 T C -0.176 174.520 174.700 -0.006 0.000 1.158 163 T CA 0.179 62.267 62.100 -0.021 0.000 1.007 163 T CB 1.936 70.798 68.868 -0.009 0.000 1.186 163 T HN 1.859 nan 8.240 nan 0.000 0.499 164 S N 0.272 115.988 115.700 0.026 0.000 2.596 164 S HA 0.658 5.129 4.470 0.002 0.000 0.270 164 S C -1.453 173.230 174.600 0.138 0.000 1.155 164 S CA -1.374 56.854 58.200 0.046 0.000 0.827 164 S CB 1.762 64.978 63.200 0.027 0.000 1.130 164 S HN 0.878 nan 8.310 nan 0.000 0.467 165 E N 0.942 121.231 120.200 0.149 0.000 2.214 165 E HA 0.613 4.964 4.350 0.002 0.000 0.274 165 E C -1.050 175.790 176.600 0.400 0.000 0.977 165 E CA -1.079 55.480 56.400 0.264 0.000 0.827 165 E CB 0.945 30.785 29.700 0.233 0.000 1.130 165 E HN 0.367 nan 8.360 nan 0.000 0.394 166 L N 2.251 123.693 121.223 0.366 0.000 2.312 166 L HA 0.391 4.732 4.340 0.002 0.000 0.281 166 L C -0.557 176.465 176.870 0.253 0.000 1.070 166 L CA -0.277 54.706 54.840 0.237 0.000 0.805 166 L CB 0.923 42.972 42.059 -0.016 0.000 1.174 166 L HN 0.667 nan 8.230 nan 0.000 0.434 167 R N 2.943 123.466 120.500 0.039 0.000 2.476 167 R HA 0.421 4.762 4.340 0.002 0.000 0.305 167 R C -1.168 174.996 176.300 -0.226 0.000 0.965 167 R CA -0.404 55.566 56.100 -0.218 0.000 0.867 167 R CB 1.578 31.310 30.300 -0.947 0.000 1.176 167 R HN 0.690 nan 8.270 nan 0.000 0.447 168 T N 3.103 117.581 114.554 -0.127 0.000 2.767 168 T HA 0.328 4.679 4.350 0.002 0.000 0.284 168 T C -0.801 173.718 174.700 -0.301 0.000 0.973 168 T CA -0.518 61.436 62.100 -0.242 0.000 0.996 168 T CB 1.118 69.800 68.868 -0.310 0.000 0.927 168 T HN 0.324 nan 8.240 nan 0.000 0.456 169 D N 2.445 122.661 120.400 -0.307 0.000 2.350 169 D HA 0.641 5.282 4.640 0.002 0.000 0.245 169 D C -0.582 175.533 176.300 -0.309 0.000 1.036 169 D CA -0.382 53.486 54.000 -0.221 0.000 0.848 169 D CB 1.471 42.239 40.800 -0.053 0.000 1.307 169 D HN 0.304 nan 8.370 nan 0.000 0.469 170 L N 1.150 122.177 121.223 -0.327 0.000 2.476 170 L HA 0.576 4.917 4.340 0.002 0.000 0.269 170 L C -1.144 175.644 176.870 -0.136 0.000 0.965 170 L CA -1.042 53.508 54.840 -0.483 0.000 0.845 170 L CB 2.029 43.436 42.059 -1.088 0.000 1.259 170 L HN 0.017 nan 8.230 nan 0.000 0.403 171 V N 1.673 121.594 119.914 0.011 0.000 2.444 171 V HA 0.321 4.443 4.120 0.002 0.000 0.294 171 V C -0.497 175.702 176.094 0.175 0.000 1.022 171 V CA -0.667 61.708 62.300 0.125 0.000 0.850 171 V CB 1.963 33.828 31.823 0.072 0.000 0.992 171 V HN 0.826 nan 8.190 nan 0.000 0.426 172 D N 2.984 123.504 120.400 0.200 0.000 2.478 172 D HA 0.240 4.881 4.640 0.002 0.000 0.269 172 D C 0.675 176.977 176.300 0.003 0.000 1.232 172 D CA -0.678 53.401 54.000 0.132 0.000 1.059 172 D CB 0.601 41.455 40.800 0.089 0.000 1.104 172 D HN 0.267 nan 8.370 nan 0.000 0.566 173 F N -0.938 119.151 119.950 0.233 0.000 2.661 173 F HA 0.065 4.593 4.527 0.002 0.000 0.298 173 F C 1.409 177.273 175.800 0.108 0.000 1.137 173 F CA 0.404 58.491 58.000 0.145 0.000 1.454 173 F CB -0.054 39.012 39.000 0.110 0.000 1.103 173 F HN 0.221 nan 8.300 nan 0.000 0.577 174 E N -0.715 119.617 120.200 0.221 0.000 2.444 174 E HA 0.012 4.363 4.350 0.002 0.000 0.191 174 E C -0.310 176.348 176.600 0.097 0.000 1.041 174 E CA 0.211 56.694 56.400 0.139 0.000 0.883 174 E CB -0.497 29.262 29.700 0.098 0.000 1.024 174 E HN 0.148 nan 8.360 nan 0.000 0.470 175 D N 0.089 120.544 120.400 0.092 0.000 2.873 175 D HA -0.178 4.463 4.640 0.002 0.000 0.228 175 D C -0.946 175.400 176.300 0.076 0.000 1.122 175 D CA 0.401 54.442 54.000 0.068 0.000 0.758 175 D CB -2.117 38.717 40.800 0.057 0.000 1.094 175 D HN 0.375 nan 8.370 nan 0.000 0.434 176 N N 0.509 119.261 118.700 0.087 0.000 2.457 176 N HA 0.268 5.009 4.740 0.002 0.000 0.250 176 N C -0.641 174.954 175.510 0.142 0.000 0.982 176 N CA -0.551 52.556 53.050 0.094 0.000 0.941 176 N CB 0.890 39.405 38.487 0.047 0.000 1.120 176 N HN 0.087 nan 8.380 nan 0.000 0.505 177 Y N 2.719 123.023 120.300 0.007 0.000 2.316 177 Y HA 0.248 4.799 4.550 0.002 0.000 0.331 177 Y C -0.451 175.453 175.900 0.006 0.000 1.083 177 Y CA -0.107 57.993 58.100 0.000 0.000 1.206 177 Y CB 0.556 39.017 38.460 0.002 0.000 1.195 177 Y HN 0.440 nan 8.280 nan 0.000 0.497 178 Q N 6.430 125.877 119.800 -0.589 0.000 2.456 178 Q HA 0.493 4.835 4.340 0.002 0.000 0.284 178 Q C -1.520 174.044 176.000 -0.727 0.000 1.061 178 Q CA -0.854 54.576 55.803 -0.621 0.000 0.799 178 Q CB 3.008 31.541 28.738 -0.342 0.000 1.445 178 Q HN 0.699 nan 8.270 nan 0.000 0.411 179 F N -1.496 118.065 119.950 -0.648 0.000 3.084 179 F HA 0.950 5.478 4.527 0.002 0.000 0.336 179 F C -1.729 173.886 175.800 -0.309 0.000 1.230 179 F CA -1.183 56.507 58.000 -0.517 0.000 0.993 179 F CB 1.282 40.002 39.000 -0.468 0.000 1.496 179 F HN 0.622 nan 8.300 nan 0.000 0.522 180 A N 1.383 124.211 122.820 0.012 0.000 2.294 180 A HA 0.457 4.778 4.320 0.002 0.000 0.309 180 A C -1.615 176.003 177.584 0.057 0.000 1.002 180 A CA -1.075 50.946 52.037 -0.027 0.000 1.043 180 A CB 0.127 19.280 19.000 0.255 0.000 1.358 180 A HN 0.865 nan 8.150 nan 0.000 0.361 181 K N 1.551 121.895 120.400 -0.093 0.000 2.110 181 K HA 0.817 5.138 4.320 0.002 0.000 0.263 181 K C -1.122 175.297 176.600 -0.301 0.000 0.975 181 K CA -0.524 55.741 56.287 -0.037 0.000 0.895 181 K CB 1.366 33.905 32.500 0.065 0.000 1.060 181 K HN 0.444 nan 8.250 nan 0.000 0.448 182 Y N 0.089 120.452 120.300 0.105 0.000 2.621 182 Y HA 0.372 4.924 4.550 0.002 0.000 0.334 182 Y C 1.321 177.300 175.900 0.131 0.000 1.074 182 Y CA -1.204 56.978 58.100 0.135 0.000 1.149 182 Y CB 1.648 40.239 38.460 0.220 0.000 1.302 182 Y HN 0.523 nan 8.280 nan 0.000 0.501 183 R N 0.079 120.736 120.500 0.262 0.000 2.290 183 R HA 0.186 4.527 4.340 0.002 0.000 0.197 183 R C -0.546 175.861 176.300 0.178 0.000 0.913 183 R CA 0.521 56.730 56.100 0.181 0.000 1.040 183 R CB 0.388 30.754 30.300 0.110 0.000 0.992 183 R HN 0.735 nan 8.270 nan 0.000 0.500 184 S N -1.278 114.550 115.700 0.213 0.000 2.579 184 S HA 0.570 5.041 4.470 0.002 0.000 0.272 184 S C -1.161 173.593 174.600 0.256 0.000 1.141 184 S CA -0.870 57.443 58.200 0.188 0.000 0.843 184 S CB 2.112 65.376 63.200 0.107 0.000 1.122 184 S HN 0.116 nan 8.310 nan 0.000 0.468 185 F N 1.421 121.391 119.950 0.034 0.000 2.604 185 F HA 0.746 5.275 4.527 0.003 0.000 0.316 185 F C -1.328 174.440 175.800 -0.053 0.000 1.136 185 F CA -0.344 57.645 58.000 -0.017 0.000 0.989 185 F CB 1.530 40.542 39.000 0.019 0.000 1.258 185 F HN 1.095 nan 8.300 nan 0.000 0.451 186 K N 5.494 125.376 120.400 -0.863 0.000 2.562 186 K HA 0.718 5.040 4.320 0.002 0.000 0.267 186 K C -2.228 173.930 176.600 -0.737 0.000 0.938 186 K CA -0.863 54.965 56.287 -0.764 0.000 0.840 186 K CB 2.399 34.709 32.500 -0.318 0.000 1.390 186 K HN 0.838 nan 8.250 nan 0.000 0.428 187 V N 0.147 119.776 119.914 -0.475 0.000 2.495 187 V HA 0.857 4.978 4.120 0.002 0.000 0.298 187 V C 0.181 176.379 176.094 0.174 0.000 1.031 187 V CA -0.309 61.923 62.300 -0.113 0.000 0.871 187 V CB 0.936 32.778 31.823 0.031 0.000 0.988 187 V HN 1.033 nan 8.190 nan 0.000 0.432 188 A N 4.222 127.138 122.820 0.159 0.000 2.325 188 A HA 0.519 4.840 4.320 0.002 0.000 0.260 188 A C 0.398 177.955 177.584 -0.046 0.000 1.133 188 A CA 0.307 52.418 52.037 0.123 0.000 0.801 188 A CB -0.093 18.929 19.000 0.036 0.000 1.092 188 A HN 1.183 nan 8.150 nan 0.000 0.504 189 D N -1.119 119.026 120.400 -0.426 0.000 2.478 189 D HA 0.090 4.731 4.640 0.002 0.000 0.269 189 D C 0.817 176.679 176.300 -0.729 0.000 1.232 189 D CA -0.094 53.491 54.000 -0.691 0.000 1.059 189 D CB 0.059 40.435 40.800 -0.707 0.000 1.104 189 D HN 0.664 nan 8.370 nan 0.000 0.566 190 E N -0.622 119.120 120.200 -0.763 0.000 2.118 190 E HA -0.214 4.137 4.350 0.002 0.000 0.195 190 E C 1.972 178.392 176.600 -0.300 0.000 0.992 190 E CA 1.250 57.204 56.400 -0.744 0.000 0.804 190 E CB -0.278 29.324 29.700 -0.164 0.000 0.741 190 E HN 0.524 nan 8.360 nan 0.000 0.458 191 A N 0.830 123.530 122.820 -0.199 0.000 1.978 191 A HA -0.220 4.102 4.320 0.002 0.000 0.220 191 A C 1.887 179.412 177.584 -0.098 0.000 1.170 191 A CA 1.666 53.638 52.037 -0.109 0.000 0.636 191 A CB -0.354 18.598 19.000 -0.081 0.000 0.810 191 A HN 0.334 nan 8.150 nan 0.000 0.448 192 E N -0.920 119.200 120.200 -0.133 0.000 2.419 192 E HA 0.071 4.422 4.350 0.002 0.000 0.190 192 E C -0.381 176.206 176.600 -0.021 0.000 1.040 192 E CA -0.192 56.170 56.400 -0.064 0.000 0.900 192 E CB 0.034 29.704 29.700 -0.051 0.000 1.054 192 E HN 0.190 nan 8.360 nan 0.000 0.462 193 K N -0.433 119.934 120.400 -0.055 0.000 3.088 193 K HA -0.255 4.066 4.320 0.002 0.000 0.273 193 K C -0.821 175.969 176.600 0.316 0.000 1.111 193 K CA 1.046 57.429 56.287 0.159 0.000 0.803 193 K CB -2.699 29.921 32.500 0.200 0.000 1.226 193 K HN 0.507 nan 8.250 nan 0.000 0.485 194 Y N -1.884 118.569 120.300 0.255 0.000 3.689 194 Y HA -0.288 4.265 4.550 0.004 0.000 0.221 194 Y C 0.856 176.970 175.900 0.358 0.000 1.247 194 Y CA 0.526 58.761 58.100 0.224 0.000 1.671 194 Y CB -2.163 36.363 38.460 0.110 0.000 1.521 194 Y HN 0.394 nan 8.280 nan 0.000 0.632 195 N N 1.140 120.033 118.700 0.322 0.000 2.292 195 N HA 0.032 4.773 4.740 0.002 0.000 0.258 195 N C -0.006 175.568 175.510 0.108 0.000 1.261 195 N CA 0.030 53.228 53.050 0.247 0.000 0.845 195 N CB 0.425 38.983 38.487 0.118 0.000 1.064 195 N HN 0.365 nan 8.380 nan 0.000 0.471 196 L N 5.416 126.591 121.223 -0.079 0.000 2.313 196 L HA 0.216 4.557 4.340 0.002 0.000 0.282 196 L C -0.811 175.895 176.870 -0.273 0.000 1.092 196 L CA -0.220 54.336 54.840 -0.473 0.000 0.831 196 L CB 0.877 42.225 42.059 -1.186 0.000 1.159 196 L HN 0.203 nan 8.230 nan 0.000 0.442 197 V N 7.218 126.969 119.914 -0.271 0.000 2.275 197 V HA 0.401 4.522 4.120 0.002 0.000 0.272 197 V C -0.282 175.744 176.094 -0.113 0.000 1.028 197 V CA -0.450 61.755 62.300 -0.158 0.000 0.810 197 V CB 0.801 32.543 31.823 -0.135 0.000 1.043 197 V HN 0.680 nan 8.190 nan 0.000 0.453 198 L N 4.274 125.465 121.223 -0.054 0.000 2.362 198 L HA 0.959 5.300 4.340 0.002 0.000 0.275 198 L C 0.521 177.445 176.870 0.091 0.000 0.998 198 L CA 0.322 55.175 54.840 0.022 0.000 0.820 198 L CB 1.910 43.946 42.059 -0.039 0.000 1.270 198 L HN 0.536 nan 8.230 nan 0.000 0.415 199 G N 2.512 111.411 108.800 0.164 0.000 3.227 199 G HA2 0.588 4.549 3.960 0.002 0.000 0.171 199 G HA3 0.588 4.549 3.960 0.002 0.000 0.171 199 G C -0.641 174.435 174.900 0.293 0.000 1.463 199 G CA -0.203 45.010 45.100 0.187 0.000 1.016 199 G HN 0.895 nan 8.290 nan 0.000 0.594 200 A N -0.343 122.625 122.820 0.247 0.000 2.444 200 A HA 0.448 4.769 4.320 0.002 0.000 0.273 200 A C -0.383 177.350 177.584 0.249 0.000 1.136 200 A CA -0.470 51.706 52.037 0.232 0.000 0.799 200 A CB -0.456 18.625 19.000 0.134 0.000 1.081 200 A HN 0.639 nan 8.150 nan 0.000 0.509 201 F N 4.773 124.781 119.950 0.096 0.000 2.504 201 F HA 0.184 4.712 4.527 0.002 0.000 0.365 201 F C 1.042 176.754 175.800 -0.147 0.000 1.140 201 F CA 0.137 57.990 58.000 -0.244 0.000 1.077 201 F CB 0.249 39.136 39.000 -0.188 0.000 1.106 201 F HN 0.343 nan 8.300 nan 0.000 0.578 202 V N 4.372 123.933 119.914 -0.589 0.000 2.255 202 V HA -0.056 4.065 4.120 0.002 0.000 0.243 202 V C 0.309 176.065 176.094 -0.563 0.000 1.038 202 V CA 1.452 63.517 62.300 -0.392 0.000 1.008 202 V CB -0.661 31.035 31.823 -0.211 0.000 0.645 202 V HN 0.778 nan 8.190 nan 0.000 0.449 203 E N -2.408 117.234 120.200 -0.931 0.000 2.393 203 E HA 0.537 4.889 4.350 0.002 0.000 0.282 203 E C -0.685 175.478 176.600 -0.727 0.000 1.096 203 E CA -0.060 55.919 56.400 -0.702 0.000 0.866 203 E CB 1.804 31.364 29.700 -0.234 0.000 1.232 203 E HN 0.426 nan 8.360 nan 0.000 0.431 204 G N 0.178 108.652 108.800 -0.543 0.000 2.299 204 G HA2 0.239 4.200 3.960 0.002 0.000 0.312 204 G HA3 0.239 4.200 3.960 0.002 0.000 0.312 204 G C 0.313 174.881 174.900 -0.555 0.000 1.654 204 G CA -0.154 44.369 45.100 -0.961 0.000 0.912 204 G HN 0.482 nan 8.290 nan 0.000 0.667 205 S N 0.455 115.701 115.700 -0.758 0.000 2.441 205 S HA -0.117 4.355 4.470 0.002 0.000 0.242 205 S C 2.317 176.772 174.600 -0.242 0.000 1.018 205 S CA 1.923 59.898 58.200 -0.376 0.000 0.988 205 S CB 0.032 63.026 63.200 -0.344 0.000 0.778 205 S HN 1.693 nan 8.310 nan 0.000 0.498 206 A N 1.340 123.990 122.820 -0.284 0.000 2.169 206 A HA 0.542 4.863 4.320 0.002 0.000 0.212 206 A C 1.413 179.081 177.584 0.140 0.000 1.153 206 A CA 0.527 52.488 52.037 -0.126 0.000 0.756 206 A CB -1.093 17.694 19.000 -0.355 0.000 0.813 206 A HN 1.477 nan 8.150 nan 0.000 0.471 207 G N -0.517 108.370 108.800 0.144 0.000 2.855 207 G HA2 -0.146 3.816 3.960 0.002 0.000 0.352 207 G HA3 -0.146 3.816 3.960 0.002 0.000 0.352 207 G C -0.713 174.194 174.900 0.011 0.000 1.415 207 G CA -0.029 45.099 45.100 0.047 0.000 0.871 207 G HN 0.445 nan 8.290 nan 0.000 0.543 208 D N -0.214 119.819 120.400 -0.613 0.000 2.274 208 D HA 0.590 5.232 4.640 0.002 0.000 0.239 208 D C 0.094 176.210 176.300 -0.307 0.000 1.104 208 D CA 0.095 53.782 54.000 -0.522 0.000 0.840 208 D CB 1.012 41.221 40.800 -0.986 0.000 1.100 208 D HN 0.375 nan 8.370 nan 0.000 0.477 209 S N 3.823 119.250 115.700 -0.455 0.000 2.598 209 S HA 0.194 4.665 4.470 0.002 0.000 0.209 209 S C 0.387 174.575 174.600 -0.687 0.000 1.029 209 S CA -0.427 57.258 58.200 -0.857 0.000 1.172 209 S CB 0.029 62.296 63.200 -1.556 0.000 1.427 209 S HN 0.647 nan 8.310 nan 0.000 0.418 210 L N -0.834 120.355 121.223 -0.057 0.000 3.610 210 L HA 0.154 4.495 4.340 0.002 0.000 0.362 210 L C 1.444 178.456 176.870 0.237 0.000 1.003 210 L CA 0.278 55.263 54.840 0.243 0.000 1.443 210 L CB -0.298 41.890 42.059 0.216 0.000 2.184 210 L HN 0.261 nan 8.230 nan 0.000 0.613 211 T N 0.648 115.326 114.554 0.206 0.000 2.746 211 T HA -0.187 4.164 4.350 0.002 0.000 0.267 211 T C 1.442 176.216 174.700 0.123 0.000 1.039 211 T CA 1.968 64.171 62.100 0.172 0.000 1.142 211 T CB -0.518 68.492 68.868 0.236 0.000 0.866 211 T HN 0.412 nan 8.240 nan 0.000 0.444 212 F N 2.595 122.514 119.950 -0.051 0.000 2.101 212 F HA -0.333 4.197 4.527 0.005 0.000 0.298 212 F C 2.091 177.779 175.800 -0.186 0.000 1.076 212 F CA 1.767 59.660 58.000 -0.179 0.000 1.248 212 F CB -0.441 38.349 39.000 -0.350 0.000 0.999 212 F HN 0.373 nan 8.300 nan 0.000 0.488 213 H N -0.753 118.380 119.070 0.106 0.000 2.533 213 H HA 0.073 4.630 4.556 0.002 0.000 0.271 213 H C 0.506 175.805 175.328 -0.047 0.000 1.000 213 H CA 0.137 56.216 56.048 0.052 0.000 1.149 213 H CB -0.931 29.024 29.762 0.322 0.000 1.375 213 H HN 0.201 nan 8.280 nan 0.000 0.582 214 N N 2.179 120.879 118.700 0.001 0.000 2.345 214 N HA -0.167 4.574 4.740 0.002 0.000 0.243 214 N C 0.697 176.181 175.510 -0.042 0.000 1.246 214 N CA 0.523 53.548 53.050 -0.042 0.000 0.863 214 N CB 0.182 38.660 38.487 -0.015 0.000 1.096 214 N HN 0.187 nan 8.380 nan 0.000 0.446 215 N N -0.050 118.620 118.700 -0.050 0.000 2.714 215 N HA -0.263 4.478 4.740 0.002 0.000 0.250 215 N C -1.327 174.200 175.510 0.029 0.000 1.117 215 N CA 0.962 54.002 53.050 -0.015 0.000 0.719 215 N CB -0.831 37.651 38.487 -0.010 0.000 1.081 215 N HN 0.730 nan 8.380 nan 0.000 0.557 216 Q N -0.209 119.628 119.800 0.062 0.000 2.309 216 Q HA 0.621 4.963 4.340 0.002 0.000 0.264 216 Q C -0.589 175.606 176.000 0.325 0.000 1.008 216 Q CA -0.504 55.401 55.803 0.169 0.000 0.853 216 Q CB 1.658 30.518 28.738 0.203 0.000 1.314 216 Q HN 0.215 nan 8.270 nan 0.000 0.448 217 S N 2.918 118.808 115.700 0.316 0.000 2.576 217 S HA 0.329 4.801 4.470 0.002 0.000 0.276 217 S C -0.651 174.229 174.600 0.466 0.000 1.339 217 S CA -0.450 57.986 58.200 0.394 0.000 1.039 217 S CB 0.041 63.395 63.200 0.257 0.000 0.902 217 S HN 0.532 nan 8.310 nan 0.000 0.516 218 F N 3.659 123.811 119.950 0.336 0.000 2.484 218 F HA 0.390 4.917 4.527 0.001 0.000 0.360 218 F C 0.570 176.472 175.800 0.170 0.000 1.101 218 F CA 0.544 58.511 58.000 -0.056 0.000 1.251 218 F CB 0.736 39.652 39.000 -0.140 0.000 1.132 218 F HN 0.431 nan 8.300 nan 0.000 0.570 219 S N 3.276 118.636 115.700 -0.566 0.000 2.526 219 S HA 0.725 5.196 4.470 0.002 0.000 0.293 219 S C -0.454 173.992 174.600 -0.257 0.000 1.092 219 S CA -0.331 57.799 58.200 -0.117 0.000 0.980 219 S CB 1.134 64.386 63.200 0.088 0.000 1.048 219 S HN 0.874 nan 8.310 nan 0.000 0.483 220 T N 0.273 114.892 114.554 0.107 0.000 2.807 220 T HA 0.452 4.803 4.350 0.002 0.000 0.277 220 T C 0.933 175.678 174.700 0.074 0.000 1.006 220 T CA -0.852 61.291 62.100 0.073 0.000 1.006 220 T CB 1.024 70.032 68.868 0.234 0.000 1.274 220 T HN 0.641 nan 8.240 nan 0.000 0.569 221 K N 0.103 120.510 120.400 0.011 0.000 2.439 221 K HA -0.041 4.280 4.320 0.002 0.000 0.197 221 K C 0.392 176.983 176.600 -0.015 0.000 1.041 221 K CA 1.353 57.621 56.287 -0.032 0.000 0.970 221 K CB -0.236 32.141 32.500 -0.205 0.000 0.773 221 K HN 0.689 nan 8.250 nan 0.000 0.479 222 D N -0.224 120.193 120.400 0.028 0.000 2.540 222 D HA 0.023 4.664 4.640 0.002 0.000 0.229 222 D C -0.299 176.005 176.300 0.007 0.000 1.250 222 D CA -0.243 53.769 54.000 0.020 0.000 0.817 222 D CB 0.346 41.164 40.800 0.031 0.000 1.060 222 D HN 0.117 nan 8.370 nan 0.000 0.508 223 Q N 1.147 120.961 119.800 0.023 0.000 3.147 223 Q HA 0.139 4.480 4.340 0.002 0.000 0.224 223 Q C -1.722 174.257 176.000 -0.034 0.000 0.901 223 Q CA -0.336 55.408 55.803 -0.097 0.000 0.729 223 Q CB 1.546 30.066 28.738 -0.363 0.000 1.363 223 Q HN 0.066 nan 8.270 nan 0.000 0.467 224 D N 1.513 121.894 120.400 -0.031 0.000 2.359 224 D HA 0.076 4.717 4.640 0.002 0.000 0.250 224 D C 0.094 176.399 176.300 0.008 0.000 1.264 224 D CA 0.347 54.350 54.000 0.006 0.000 0.911 224 D CB 0.551 41.350 40.800 -0.001 0.000 1.056 224 D HN 0.229 nan 8.370 nan 0.000 0.499 225 N N 3.497 122.228 118.700 0.053 0.000 2.351 225 N HA 0.090 4.831 4.740 0.002 0.000 0.254 225 N C -0.899 174.681 175.510 0.116 0.000 1.241 225 N CA -0.377 52.714 53.050 0.068 0.000 0.883 225 N CB 0.396 38.933 38.487 0.083 0.000 1.202 225 N HN 0.551 nan 8.380 nan 0.000 0.512 226 D N -0.878 119.598 120.400 0.125 0.000 2.487 226 D HA 0.148 4.790 4.640 0.002 0.000 0.262 226 D C 0.993 177.377 176.300 0.139 0.000 1.130 226 D CA -0.613 53.493 54.000 0.176 0.000 1.038 226 D CB 1.319 42.255 40.800 0.228 0.000 1.142 226 D HN -0.223 nan 8.370 nan 0.000 0.575 227 L N -0.593 120.728 121.223 0.164 0.000 2.375 227 L HA 0.090 4.431 4.340 0.002 0.000 0.215 227 L C 1.075 178.014 176.870 0.115 0.000 1.108 227 L CA 0.199 55.113 54.840 0.123 0.000 0.830 227 L CB -0.547 41.581 42.059 0.116 0.000 0.959 227 L HN 0.531 nan 8.230 nan 0.000 0.457 228 N N -0.573 118.210 118.700 0.138 0.000 2.444 228 N HA -0.085 4.656 4.740 0.002 0.000 0.255 228 N C 0.970 176.521 175.510 0.069 0.000 1.255 228 N CA 0.152 53.269 53.050 0.111 0.000 0.933 228 N CB 1.907 40.474 38.487 0.134 0.000 1.143 228 N HN -0.180 nan 8.380 nan 0.000 0.453 229 T N 0.866 115.451 114.554 0.052 0.000 2.904 229 T HA 0.075 4.427 4.350 0.002 0.000 0.267 229 T C 0.776 175.485 174.700 0.015 0.000 1.059 229 T CA 0.975 63.094 62.100 0.031 0.000 1.137 229 T CB -0.369 68.514 68.868 0.026 0.000 0.879 229 T HN 0.634 nan 8.240 nan 0.000 0.467 230 G N 0.421 109.226 108.800 0.008 0.000 2.488 230 G HA2 0.419 4.380 3.960 0.002 0.000 0.318 230 G HA3 0.419 4.380 3.960 0.002 0.000 0.318 230 G C -0.691 174.182 174.900 -0.044 0.000 1.188 230 G CA -0.787 44.299 45.100 -0.023 0.000 0.944 230 G HN 0.436 nan 8.290 nan 0.000 0.495 231 N N -0.319 118.332 118.700 -0.081 0.000 2.402 231 N HA 0.141 4.882 4.740 0.002 0.000 0.252 231 N C 1.281 176.642 175.510 -0.248 0.000 1.118 231 N CA -0.631 52.356 53.050 -0.106 0.000 0.945 231 N CB 0.339 38.783 38.487 -0.072 0.000 1.147 231 N HN 0.357 nan 8.380 nan 0.000 0.495 232 c N 2.430 120.863 118.600 -0.278 0.000 2.425 232 c HA -0.110 4.461 4.570 0.002 0.000 0.277 232 c C 2.661 176.227 174.090 -0.872 0.000 1.280 232 c CA 0.822 56.802 56.329 -0.582 0.000 1.744 232 c CB -1.408 40.941 42.510 -0.268 0.000 1.989 232 c HN 0.908 nan 8.230 nan 0.000 0.491 233 A N 0.955 123.417 122.820 -0.598 0.000 1.892 233 A HA -0.144 4.177 4.320 0.002 0.000 0.218 233 A C 2.274 179.838 177.584 -0.032 0.000 1.188 233 A CA 2.519 54.447 52.037 -0.180 0.000 0.631 233 A CB -0.812 18.251 19.000 0.105 0.000 0.822 233 A HN 0.398 nan 8.150 nan 0.000 0.447 234 V N -0.440 119.439 119.914 -0.058 0.000 2.427 234 V HA -0.274 3.847 4.120 0.002 0.000 0.248 234 V C 2.577 178.554 176.094 -0.196 0.000 1.051 234 V CA 2.099 64.413 62.300 0.023 0.000 1.048 234 V CB -0.775 31.051 31.823 0.005 0.000 0.666 234 V HN 0.547 nan 8.190 nan 0.000 0.456 235 M N -0.806 118.511 119.600 -0.472 0.000 2.200 235 M HA -0.007 4.475 4.480 0.002 0.000 0.265 235 M C 1.514 177.405 176.300 -0.682 0.000 1.066 235 M CA 1.924 56.799 55.300 -0.708 0.000 1.127 235 M CB -0.104 31.771 32.600 -1.208 0.000 1.379 235 M HN 0.387 nan 8.290 nan 0.000 0.420 236 F N -0.359 119.517 119.950 -0.123 0.000 2.653 236 F HA 0.281 4.809 4.527 0.001 0.000 0.304 236 F C 0.127 175.868 175.800 -0.098 0.000 1.092 236 F CA -0.564 57.380 58.000 -0.093 0.000 1.279 236 F CB -0.669 38.300 39.000 -0.050 0.000 1.044 236 F HN 0.080 nan 8.300 nan 0.000 0.564 237 Q N 0.776 120.539 119.800 -0.062 0.000 2.455 237 Q HA -0.017 4.324 4.340 0.002 0.000 0.343 237 Q C 0.264 176.336 176.000 0.120 0.000 1.458 237 Q CA 0.718 56.408 55.803 -0.190 0.000 0.923 237 Q CB -1.352 27.150 28.738 -0.394 0.000 1.149 237 Q HN 0.692 nan 8.270 nan 0.000 0.357 238 G N -0.949 108.058 108.800 0.346 0.000 2.561 238 G HA2 0.829 4.790 3.960 0.002 0.000 0.310 238 G HA3 0.829 4.790 3.960 0.002 0.000 0.310 238 G C -1.892 173.193 174.900 0.308 0.000 1.292 238 G CA -0.171 45.143 45.100 0.357 0.000 0.811 238 G HN 0.722 nan 8.290 nan 0.000 0.482 239 A N -0.620 122.240 122.820 0.067 0.000 2.442 239 A HA 0.750 5.071 4.320 0.002 0.000 0.284 239 A C -1.294 175.885 177.584 -0.676 0.000 1.058 239 A CA -0.339 51.429 52.037 -0.449 0.000 0.738 239 A CB 0.744 19.102 19.000 -1.071 0.000 1.242 239 A HN 1.080 nan 8.150 nan 0.000 0.421 240 W N 2.508 122.931 121.300 -1.462 0.000 2.940 240 W HA 0.409 5.071 4.660 0.003 0.000 0.394 240 W C -1.232 174.444 176.519 -1.404 0.000 1.155 240 W CA -0.777 55.683 57.345 -1.475 0.000 1.165 240 W CB 0.987 29.689 29.460 -1.264 0.000 1.492 240 W HN 0.690 nan 8.180 nan 0.000 0.593 241 W N 3.909 124.793 121.300 -0.693 0.000 1.518 241 W HA 0.161 4.821 4.660 0.000 0.000 0.426 241 W C -0.980 175.586 176.519 0.079 0.000 0.675 241 W CA -0.367 56.829 57.345 -0.247 0.000 1.936 241 W CB -1.025 28.346 29.460 -0.149 0.000 1.749 241 W HN 0.011 nan 8.180 nan 0.000 0.247 242 Y N 1.875 122.374 120.300 0.331 0.000 2.465 242 Y HA 0.006 4.556 4.550 0.001 0.000 0.331 242 Y C 1.204 177.316 175.900 0.353 0.000 1.102 242 Y CA 0.454 58.807 58.100 0.422 0.000 1.358 242 Y CB 0.816 39.462 38.460 0.310 0.000 1.213 242 Y HN 0.161 nan 8.280 nan 0.000 0.525 243 K N 1.534 122.267 120.400 0.555 0.000 4.259 243 K HA 0.190 4.511 4.320 0.002 0.000 0.182 243 K C -0.106 176.697 176.600 0.339 0.000 1.151 243 K CA -0.452 56.020 56.287 0.308 0.000 1.809 243 K CB 0.274 32.804 32.500 0.050 0.000 2.506 243 K HN 0.510 nan 8.250 nan 0.000 0.516 244 N N 0.054 118.958 118.700 0.340 0.000 2.723 244 N HA 0.190 4.932 4.740 0.002 0.000 0.290 244 N C -0.545 175.159 175.510 0.324 0.000 1.882 244 N CA -0.354 52.878 53.050 0.303 0.000 0.851 244 N CB 0.538 39.145 38.487 0.200 0.000 1.234 244 N HN 0.238 nan 8.380 nan 0.000 0.491 245 c N -0.119 118.676 118.600 0.324 0.000 2.378 245 c HA 0.280 4.852 4.570 0.002 0.000 0.389 245 c C 0.027 174.584 174.090 0.778 0.000 1.394 245 c CA 0.071 56.708 56.329 0.512 0.000 2.275 245 c CB -0.316 42.568 42.510 0.625 0.000 2.567 245 c HN 0.683 nan 8.230 nan 0.000 0.556 246 H N -1.323 118.002 119.070 0.425 0.000 3.060 246 H HA 0.216 4.773 4.556 0.002 0.000 0.330 246 H C -0.512 174.850 175.328 0.055 0.000 1.305 246 H CA 0.381 56.809 56.048 0.633 0.000 1.209 246 H CB 0.637 30.813 29.762 0.691 0.000 1.913 246 H HN 0.103 nan 8.280 nan 0.000 0.534 247 T N -0.674 113.912 114.554 0.053 0.000 3.023 247 T HA 0.243 4.594 4.350 0.002 0.000 0.253 247 T C 0.292 175.011 174.700 0.032 0.000 1.038 247 T CA 0.414 62.428 62.100 -0.143 0.000 0.962 247 T CB -0.195 68.358 68.868 -0.525 0.000 1.018 247 T HN 0.693 nan 8.240 nan 0.000 0.521 248 S N 0.754 116.649 115.700 0.324 0.000 2.549 248 S HA 0.701 5.173 4.470 0.002 0.000 0.280 248 S C -0.931 173.287 174.600 -0.636 0.000 1.109 248 S CA -0.881 57.240 58.200 -0.131 0.000 0.905 248 S CB 1.843 64.901 63.200 -0.236 0.000 1.081 248 S HN 0.109 nan 8.310 nan 0.000 0.477 249 N N 0.937 119.210 118.700 -0.712 0.000 2.636 249 N HA 0.283 5.024 4.740 0.002 0.000 0.287 249 N C -0.165 174.920 175.510 -0.708 0.000 1.817 249 N CA -0.219 52.282 53.050 -0.915 0.000 0.842 249 N CB 0.041 38.209 38.487 -0.531 0.000 1.353 249 N HN 0.486 nan 8.380 nan 0.000 0.500 250 L N 0.097 120.689 121.223 -1.052 0.000 2.450 250 L HA 0.134 4.475 4.340 0.002 0.000 0.224 250 L C 0.989 177.731 176.870 -0.214 0.000 1.149 250 L CA 1.028 55.608 54.840 -0.432 0.000 0.816 250 L CB -0.319 41.625 42.059 -0.193 0.000 0.932 250 L HN 0.354 nan 8.230 nan 0.000 0.449 251 N N -0.580 118.037 118.700 -0.138 0.000 2.276 251 N HA 0.133 4.874 4.740 0.002 0.000 0.212 251 N C 0.869 176.431 175.510 0.085 0.000 1.127 251 N CA 0.347 53.425 53.050 0.048 0.000 0.834 251 N CB 0.231 38.931 38.487 0.354 0.000 1.014 251 N HN 0.223 nan 8.380 nan 0.000 0.491 252 G N -0.108 108.676 108.800 -0.027 0.000 2.570 252 G HA2 0.182 4.143 3.960 0.002 0.000 0.276 252 G HA3 0.182 4.143 3.960 0.002 0.000 0.276 252 G C 0.238 175.164 174.900 0.042 0.000 1.346 252 G CA -0.513 44.599 45.100 0.021 0.000 1.034 252 G HN 0.103 nan 8.290 nan 0.000 0.512 253 R N -1.117 119.389 120.500 0.009 0.000 2.543 253 R HA 0.027 4.368 4.340 0.002 0.000 0.277 253 R C -0.872 175.442 176.300 0.024 0.000 1.074 253 R CA -0.234 55.884 56.100 0.030 0.000 1.076 253 R CB 0.686 30.963 30.300 -0.039 0.000 0.993 253 R HN 0.527 nan 8.270 nan 0.000 0.459 254 Y N 4.015 124.308 120.300 -0.012 0.000 2.530 254 Y HA 0.033 4.584 4.550 0.002 0.000 0.340 254 Y C 0.852 176.736 175.900 -0.026 0.000 1.247 254 Y CA 0.184 58.285 58.100 0.002 0.000 1.727 254 Y CB -0.158 38.335 38.460 0.055 0.000 1.613 254 Y HN 0.520 nan 8.280 nan 0.000 0.464 255 L N 3.907 125.006 121.223 -0.207 0.000 2.591 255 L HA 0.148 4.490 4.340 0.002 0.000 0.228 255 L C 0.489 177.232 176.870 -0.212 0.000 1.133 255 L CA 0.100 54.812 54.840 -0.213 0.000 0.880 255 L CB -0.202 41.603 42.059 -0.425 0.000 1.033 255 L HN 0.512 nan 8.230 nan 0.000 0.450 256 R N 0.740 121.070 120.500 -0.282 0.000 2.983 256 R HA -0.124 4.218 4.340 0.002 0.000 0.272 256 R C 0.567 176.512 176.300 -0.592 0.000 0.926 256 R CA 0.231 56.107 56.100 -0.374 0.000 0.667 256 R CB -2.202 27.885 30.300 -0.355 0.000 1.540 256 R HN 0.583 nan 8.270 nan 0.000 0.467 257 G N -0.337 108.175 108.800 -0.481 0.000 2.508 257 G HA2 -0.326 3.635 3.960 0.002 0.000 0.220 257 G HA3 -0.326 3.635 3.960 0.002 0.000 0.220 257 G C -0.015 174.494 174.900 -0.652 0.000 1.287 257 G CA -0.051 44.518 45.100 -0.885 0.000 0.916 257 G HN 1.034 nan 8.290 nan 0.000 0.574 258 T N -0.896 113.475 114.554 -0.305 0.000 2.901 258 T HA 0.587 4.938 4.350 0.002 0.000 0.301 258 T C 0.131 174.810 174.700 -0.035 0.000 1.012 258 T CA 0.934 62.983 62.100 -0.085 0.000 1.135 258 T CB 0.763 69.653 68.868 0.038 0.000 0.936 258 T HN 1.904 nan 8.240 nan 0.000 0.539 259 H N 0.005 119.040 119.070 -0.058 0.000 2.806 259 H HA 0.660 5.217 4.556 0.002 0.000 0.367 259 H C 1.008 176.346 175.328 0.016 0.000 1.136 259 H CA -0.997 55.029 56.048 -0.037 0.000 1.178 259 H CB 1.281 31.012 29.762 -0.051 0.000 1.718 259 H HN 0.604 nan 8.280 nan 0.000 0.540 260 G N 1.173 110.022 108.800 0.081 0.000 2.403 260 G HA2 -0.126 3.835 3.960 0.002 0.000 0.216 260 G HA3 -0.126 3.835 3.960 0.002 0.000 0.216 260 G C 0.496 175.470 174.900 0.123 0.000 1.154 260 G CA 0.389 45.525 45.100 0.059 0.000 0.784 260 G HN 0.865 nan 8.290 nan 0.000 0.538 261 S N -0.389 115.433 115.700 0.203 0.000 2.566 261 S HA 0.266 4.737 4.470 0.002 0.000 0.280 261 S C -0.386 174.417 174.600 0.339 0.000 1.343 261 S CA -0.629 57.717 58.200 0.245 0.000 1.036 261 S CB 0.764 64.083 63.200 0.199 0.000 0.866 261 S HN 0.239 nan 8.310 nan 0.000 0.526 262 F N 2.971 122.999 119.950 0.131 0.000 2.371 262 F HA 0.540 5.068 4.527 0.001 0.000 0.363 262 F C 0.884 176.753 175.800 0.115 0.000 1.122 262 F CA -0.263 57.782 58.000 0.075 0.000 1.129 262 F CB 0.084 39.078 39.000 -0.010 0.000 1.173 262 F HN 1.198 nan 8.300 nan 0.000 0.489 263 A N 4.223 126.796 122.820 -0.413 0.000 2.847 263 A HA -0.334 3.988 4.320 0.002 0.000 0.263 263 A C 0.834 178.411 177.584 -0.012 0.000 1.391 263 A CA 1.358 53.117 52.037 -0.464 0.000 0.866 263 A CB -2.724 15.281 19.000 -1.659 0.000 1.057 263 A HN 0.977 nan 8.150 nan 0.000 0.673 264 N N -0.073 118.693 118.700 0.110 0.000 2.238 264 N HA 0.374 5.116 4.740 0.002 0.000 0.222 264 N C 0.585 176.055 175.510 -0.066 0.000 1.133 264 N CA 0.874 53.975 53.050 0.086 0.000 0.854 264 N CB -0.244 38.294 38.487 0.085 0.000 1.041 264 N HN 0.823 nan 8.380 nan 0.000 0.510 265 G N 0.208 108.937 108.800 -0.118 0.000 2.671 265 G HA2 0.546 4.508 3.960 0.002 0.000 0.275 265 G HA3 0.546 4.508 3.960 0.002 0.000 0.275 265 G C -0.372 174.490 174.900 -0.064 0.000 1.368 265 G CA -0.925 44.039 45.100 -0.228 0.000 1.044 265 G HN 0.187 nan 8.290 nan 0.000 0.543 266 I N 2.268 122.804 120.570 -0.057 0.000 2.352 266 I HA 0.103 4.275 4.170 0.002 0.000 0.303 266 I C -0.352 175.869 176.117 0.173 0.000 1.194 266 I CA -0.188 61.115 61.300 0.005 0.000 1.518 266 I CB -0.665 37.326 38.000 -0.015 0.000 1.489 266 I HN 0.101 nan 8.210 nan 0.000 0.702 267 N N 5.036 123.823 118.700 0.146 0.000 2.370 267 N HA 0.387 5.128 4.740 0.002 0.000 0.303 267 N C -1.369 174.326 175.510 0.308 0.000 1.103 267 N CA -0.495 52.710 53.050 0.259 0.000 0.848 267 N CB 2.619 41.241 38.487 0.226 0.000 1.235 267 N HN 0.492 nan 8.380 nan 0.000 0.496 268 W N 3.058 124.423 121.300 0.109 0.000 2.728 268 W HA 0.190 4.852 4.660 0.003 0.000 0.324 268 W C 0.812 177.283 176.519 -0.079 0.000 1.012 268 W CA -0.576 56.786 57.345 0.028 0.000 1.279 268 W CB 1.232 30.728 29.460 0.059 0.000 1.289 268 W HN 0.687 nan 8.180 nan 0.000 0.418 269 K N 1.837 122.000 120.400 -0.394 0.000 2.020 269 K HA -0.222 4.100 4.320 0.002 0.000 0.212 269 K C 1.837 178.240 176.600 -0.328 0.000 1.050 269 K CA 2.680 58.625 56.287 -0.571 0.000 0.929 269 K CB -0.092 31.962 32.500 -0.743 0.000 0.714 269 K HN 0.361 nan 8.250 nan 0.000 0.443 270 S N -1.046 114.483 115.700 -0.284 0.000 2.561 270 S HA 0.053 4.524 4.470 0.002 0.000 0.225 270 S C 1.474 176.117 174.600 0.072 0.000 0.977 270 S CA 0.301 58.426 58.200 -0.125 0.000 0.926 270 S CB 0.259 63.368 63.200 -0.150 0.000 0.769 270 S HN 0.459 nan 8.310 nan 0.000 0.533 271 G N 1.995 110.962 108.800 0.278 0.000 2.568 271 G HA2 0.211 4.172 3.960 0.002 0.000 0.212 271 G HA3 0.211 4.172 3.960 0.002 0.000 0.212 271 G C 0.996 175.977 174.900 0.136 0.000 1.821 271 G CA -0.227 45.059 45.100 0.309 0.000 0.904 271 G HN 0.318 nan 8.290 nan 0.000 0.566 272 K N 0.804 121.299 120.400 0.158 0.000 2.358 272 K HA 0.338 4.659 4.320 0.002 0.000 0.197 272 K C 0.945 177.508 176.600 -0.062 0.000 1.025 272 K CA 0.489 56.722 56.287 -0.090 0.000 1.104 272 K CB 0.525 32.766 32.500 -0.432 0.000 0.855 272 K HN 0.786 nan 8.250 nan 0.000 0.531 273 G N 0.711 109.484 108.800 -0.045 0.000 2.685 273 G HA2 -0.276 3.685 3.960 0.002 0.000 0.387 273 G HA3 -0.276 3.685 3.960 0.002 0.000 0.387 273 G C -0.072 174.761 174.900 -0.112 0.000 1.324 273 G CA -0.587 44.423 45.100 -0.150 0.000 0.878 273 G HN 0.041 nan 8.290 nan 0.000 0.527 274 Y N 0.818 121.086 120.300 -0.054 0.000 2.583 274 Y HA 0.182 4.733 4.550 0.002 0.000 0.293 274 Y C 2.337 178.137 175.900 -0.166 0.000 1.157 274 Y CA 1.040 59.060 58.100 -0.134 0.000 1.315 274 Y CB 0.323 38.651 38.460 -0.219 0.000 1.021 274 Y HN 0.418 nan 8.280 nan 0.000 0.536 275 N N -1.319 117.326 118.700 -0.091 0.000 2.291 275 N HA 0.007 4.748 4.740 0.002 0.000 0.244 275 N C -1.329 173.864 175.510 -0.527 0.000 1.216 275 N CA 0.104 52.813 53.050 -0.569 0.000 0.879 275 N CB 0.560 38.890 38.487 -0.261 0.000 1.167 275 N HN 0.169 nan 8.380 nan 0.000 0.515 276 Y N 0.946 121.107 120.300 -0.232 0.000 2.346 276 Y HA 0.329 4.880 4.550 0.002 0.000 0.332 276 Y C -0.699 175.216 175.900 0.025 0.000 0.985 276 Y CA -0.878 57.169 58.100 -0.088 0.000 1.112 276 Y CB 1.461 39.804 38.460 -0.195 0.000 1.170 276 Y HN -0.181 nan 8.280 nan 0.000 0.447 277 S N 6.142 121.662 115.700 -0.299 0.000 2.438 277 S HA 0.447 4.919 4.470 0.002 0.000 0.316 277 S C -0.999 173.423 174.600 -0.298 0.000 1.084 277 S CA -0.352 57.732 58.200 -0.194 0.000 1.107 277 S CB 0.029 63.079 63.200 -0.251 0.000 0.981 277 S HN 0.580 nan 8.310 nan 0.000 0.466 278 Y N 3.301 123.553 120.300 -0.081 0.000 2.511 278 Y HA 0.158 4.709 4.550 0.002 0.000 0.347 278 Y C 1.746 177.375 175.900 -0.452 0.000 1.257 278 Y CA 0.317 58.343 58.100 -0.125 0.000 1.469 278 Y CB 0.605 39.018 38.460 -0.078 0.000 1.353 278 Y HN 0.732 nan 8.280 nan 0.000 0.617 279 K N 0.152 120.238 120.400 -0.524 0.000 2.128 279 K HA 0.161 4.482 4.320 0.002 0.000 0.202 279 K C -0.639 175.916 176.600 -0.075 0.000 1.050 279 K CA 0.725 56.597 56.287 -0.691 0.000 0.966 279 K CB 0.274 32.099 32.500 -1.126 0.000 0.759 279 K HN 0.403 nan 8.250 nan 0.000 0.454 280 V N 0.909 120.791 119.914 -0.054 0.000 2.656 280 V HA 0.313 4.435 4.120 0.002 0.000 0.307 280 V C -1.003 175.052 176.094 -0.065 0.000 1.051 280 V CA -0.842 61.453 62.300 -0.008 0.000 0.893 280 V CB 1.609 33.415 31.823 -0.028 0.000 0.999 280 V HN 0.265 nan 8.190 nan 0.000 0.426 281 S N 4.068 119.715 115.700 -0.087 0.000 2.547 281 S HA 0.740 5.211 4.470 0.002 0.000 0.281 281 S C -1.254 173.231 174.600 -0.192 0.000 1.118 281 S CA -0.589 57.503 58.200 -0.180 0.000 0.947 281 S CB 2.023 65.121 63.200 -0.170 0.000 1.053 281 S HN 0.775 nan 8.310 nan 0.000 0.482 282 E N 3.061 123.117 120.200 -0.240 0.000 2.290 282 E HA 0.396 4.747 4.350 0.002 0.000 0.274 282 E C -1.201 175.195 176.600 -0.340 0.000 0.889 282 E CA -0.515 55.716 56.400 -0.281 0.000 0.760 282 E CB 2.203 31.759 29.700 -0.240 0.000 1.206 282 E HN 0.675 nan 8.360 nan 0.000 0.419 283 M N 3.321 122.631 119.600 -0.482 0.000 2.243 283 M HA 0.444 4.926 4.480 0.002 0.000 0.324 283 M C -0.623 175.265 176.300 -0.687 0.000 1.031 283 M CA -0.681 54.251 55.300 -0.612 0.000 0.949 283 M CB 1.579 33.664 32.600 -0.857 0.000 1.615 283 M HN 0.336 nan 8.290 nan 0.000 0.430 284 K N 1.581 121.835 120.400 -0.243 0.000 2.527 284 K HA 0.825 5.146 4.320 0.002 0.000 0.260 284 K C -1.242 175.614 176.600 0.428 0.000 0.937 284 K CA -1.007 55.341 56.287 0.102 0.000 0.826 284 K CB 2.366 34.870 32.500 0.007 0.000 1.359 284 K HN 0.549 nan 8.250 nan 0.000 0.434 285 V N -1.397 118.844 119.914 0.544 0.000 2.864 285 V HA 0.763 4.885 4.120 0.002 0.000 0.314 285 V C -0.805 175.455 176.094 0.278 0.000 1.073 285 V CA -0.930 61.651 62.300 0.469 0.000 0.956 285 V CB 1.793 33.809 31.823 0.322 0.000 1.023 285 V HN 0.979 nan 8.190 nan 0.000 0.435 286 R N 2.847 123.357 120.500 0.016 0.000 2.584 286 R HA 0.581 4.922 4.340 0.002 0.000 0.276 286 R C -3.153 173.026 176.300 -0.203 0.000 1.046 286 R CA -1.810 54.084 56.100 -0.344 0.000 0.906 286 R CB 2.992 32.612 30.300 -1.134 0.000 1.215 286 R HN 0.616 nan 8.270 nan 0.000 0.449 287 P HA 0.064 nan 4.420 nan 0.000 0.268 287 P C -0.555 176.686 177.300 -0.099 0.000 1.205 287 P CA 0.042 63.081 63.100 -0.102 0.000 0.771 287 P CB 0.919 32.559 31.700 -0.101 0.000 0.858 288 A N 0.000 122.789 122.820 -0.051 0.000 2.254 288 A HA 0.000 4.321 4.320 0.002 0.000 0.244 288 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 288 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486