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 3e2t_1_A DATA FIRST_RESID 105 DATA SEQUENCE NIPWYPKKIS DLDKCANRVL MYGSDLDADH PGFKDNVYRK RRKYFADLAM DATA SEQUENCE NYKHGDPIPE IEFTEEEIKT WGTVYRELNK LYPTHACREY LKNLPLLTKY DATA SEQUENCE CGYREDNIPQ LEDVSRFLKE RTGFTIRPVA GYLSPRDFLA GLAFRVFHCT DATA SEQUENCE QYVRHSSDPL YTPEPDTCHE LLGHVPLLAE PSFAQFSQEI GLASLGASDE DATA SEQUENCE AVQKLATCYF FTVEFGLCKQ EGQLRVYGAG LLSSISELKH SLSGSAKVKP DATA SEQUENCE FDPKVTCKQE CLITTFQEVY FVSESFEEAK EKMREFAKTI KRPFGVKYNP DATA SEQUENCE YTQSVQI 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 105 N HA 0.000 nan 4.740 nan 0.000 0.220 105 N C 0.000 175.579 175.510 0.116 0.000 1.280 105 N CA 0.000 53.102 53.050 0.086 0.000 0.885 105 N CB 0.000 38.530 38.487 0.072 0.000 1.341 106 I N 3.387 124.046 120.570 0.147 0.000 2.943 106 I HA -0.028 4.146 4.170 0.007 0.000 0.296 106 I C -1.378 174.866 176.117 0.211 0.000 1.220 106 I CA -0.510 60.916 61.300 0.211 0.000 1.409 106 I CB -0.276 37.882 38.000 0.264 0.000 1.374 106 I HN 0.374 nan 8.210 nan 0.000 0.545 107 P HA -0.092 nan 4.420 nan 0.000 0.271 107 P C -0.588 176.914 177.300 0.337 0.000 1.233 107 P CA -0.426 62.824 63.100 0.251 0.000 0.789 107 P CB 0.389 32.225 31.700 0.226 0.000 0.951 108 W N 3.359 124.739 121.300 0.135 0.000 2.223 108 W HA 0.235 4.897 4.660 0.003 0.000 0.334 108 W C -0.677 175.963 176.519 0.201 0.000 1.334 108 W CA 0.608 58.006 57.345 0.088 0.000 1.246 108 W CB -0.001 29.481 29.460 0.036 0.000 1.184 108 W HN 0.362 nan 8.180 nan 0.000 0.563 109 Y N 4.643 124.572 120.300 -0.619 0.000 2.534 109 Y HA 0.622 5.176 4.550 0.006 0.000 0.345 109 Y C -2.612 172.622 175.900 -1.109 0.000 1.031 109 Y CA -3.657 54.090 58.100 -0.588 0.000 1.022 109 Y CB 0.672 39.040 38.460 -0.153 0.000 1.292 109 Y HN 0.241 nan 8.280 nan 0.000 0.459 110 P HA 0.187 nan 4.420 nan 0.000 0.271 110 P C -0.715 176.601 177.300 0.026 0.000 1.216 110 P CA -0.138 62.740 63.100 -0.370 0.000 0.776 110 P CB 2.140 33.826 31.700 -0.023 0.000 0.881 111 K N 1.083 121.453 120.400 -0.049 0.000 2.370 111 K HA 0.120 4.444 4.320 0.007 0.000 0.194 111 K C 0.700 177.460 176.600 0.267 0.000 1.070 111 K CA 0.843 57.188 56.287 0.097 0.000 0.998 111 K CB 0.333 32.777 32.500 -0.093 0.000 0.911 111 K HN 0.530 nan 8.250 nan 0.000 0.533 112 K N -1.200 119.279 120.400 0.132 0.000 2.509 112 K HA 0.321 4.645 4.320 0.007 0.000 0.266 112 K C 0.400 176.794 176.600 -0.344 0.000 0.987 112 K CA -0.673 55.677 56.287 0.104 0.000 0.868 112 K CB 1.131 33.643 32.500 0.019 0.000 1.421 112 K HN -0.153 nan 8.250 nan 0.000 0.444 113 I N 1.443 121.803 120.570 -0.351 0.000 2.264 113 I HA -0.315 3.859 4.170 0.007 0.000 0.248 113 I C 1.937 177.637 176.117 -0.694 0.000 1.111 113 I CA 2.185 63.066 61.300 -0.697 0.000 1.382 113 I CB 0.065 37.840 38.000 -0.375 0.000 1.060 113 I HN 0.870 nan 8.210 nan 0.000 0.418 114 S N -0.466 114.934 115.700 -0.500 0.000 2.447 114 S HA -0.158 4.316 4.470 0.007 0.000 0.233 114 S C 1.521 176.025 174.600 -0.160 0.000 1.006 114 S CA 1.002 59.012 58.200 -0.317 0.000 0.957 114 S CB -0.489 62.657 63.200 -0.090 0.000 0.773 114 S HN 0.445 nan 8.310 nan 0.000 0.507 115 D N 2.010 122.309 120.400 -0.168 0.000 2.309 115 D HA 0.019 4.664 4.640 0.007 0.000 0.212 115 D C 1.560 177.889 176.300 0.050 0.000 0.968 115 D CA 0.529 54.524 54.000 -0.009 0.000 0.882 115 D CB -0.375 40.427 40.800 0.004 0.000 0.918 115 D HN 0.441 nan 8.370 nan 0.000 0.503 116 L N 0.506 121.671 121.223 -0.096 0.000 2.549 116 L HA -0.122 4.222 4.340 0.007 0.000 0.229 116 L C 1.465 178.388 176.870 0.089 0.000 1.158 116 L CA 0.589 55.438 54.840 0.015 0.000 0.842 116 L CB -0.186 41.842 42.059 -0.051 0.000 0.952 116 L HN -0.112 nan 8.230 nan 0.000 0.452 117 D N 0.475 120.910 120.400 0.059 0.000 2.224 117 D HA -0.057 4.587 4.640 0.007 0.000 0.205 117 D C 0.778 177.102 176.300 0.039 0.000 0.965 117 D CA 0.882 54.921 54.000 0.065 0.000 0.852 117 D CB 0.076 40.899 40.800 0.038 0.000 0.947 117 D HN 0.262 nan 8.370 nan 0.000 0.494 118 K N 0.333 120.754 120.400 0.036 0.000 2.378 118 K HA 0.139 4.463 4.320 0.007 0.000 0.288 118 K C 0.292 176.814 176.600 -0.130 0.000 1.057 118 K CA -0.195 56.056 56.287 -0.059 0.000 0.971 118 K CB 0.794 33.252 32.500 -0.070 0.000 0.975 118 K HN 0.049 nan 8.250 nan 0.000 0.475 119 C N 2.462 121.681 119.300 -0.134 0.000 4.365 119 C HA -0.192 4.273 4.460 0.007 0.000 0.299 119 C C 1.039 176.005 174.990 -0.041 0.000 1.409 119 C CA 0.221 59.168 59.018 -0.118 0.000 2.007 119 C CB -3.022 24.590 27.740 -0.214 0.000 1.264 119 C HN 0.935 nan 8.230 nan 0.000 0.777 120 A N 0.729 123.552 122.820 0.006 0.000 2.492 120 A HA 0.455 4.780 4.320 0.007 0.000 0.236 120 A C 1.102 178.710 177.584 0.040 0.000 1.078 120 A CA 0.982 53.051 52.037 0.053 0.000 0.773 120 A CB 0.090 19.149 19.000 0.098 0.000 1.023 120 A HN 1.057 nan 8.150 nan 0.000 0.504 121 N N -0.831 117.898 118.700 0.048 0.000 2.754 121 N HA -0.151 4.593 4.740 0.007 0.000 0.248 121 N C -0.110 175.424 175.510 0.041 0.000 1.093 121 N CA 1.225 54.307 53.050 0.053 0.000 0.699 121 N CB -0.689 37.840 38.487 0.070 0.000 1.016 121 N HN 0.736 nan 8.380 nan 0.000 0.552 122 R N 1.314 121.829 120.500 0.026 0.000 2.893 122 R HA 0.233 4.577 4.340 0.007 0.000 0.243 122 R C 0.233 176.567 176.300 0.056 0.000 1.481 122 R CA -0.272 55.847 56.100 0.032 0.000 1.250 122 R CB 0.071 30.383 30.300 0.020 0.000 1.213 122 R HN 0.159 nan 8.270 nan 0.000 0.609 123 V N 0.978 120.938 119.914 0.077 0.000 2.769 123 V HA 0.524 4.648 4.120 0.007 0.000 0.312 123 V C -0.393 175.782 176.094 0.135 0.000 1.058 123 V CA -1.370 61.002 62.300 0.120 0.000 0.952 123 V CB 1.688 33.593 31.823 0.136 0.000 1.019 123 V HN 0.223 nan 8.190 nan 0.000 0.445 124 L N 4.413 125.756 121.223 0.201 0.000 2.397 124 L HA 0.592 4.936 4.340 0.007 0.000 0.271 124 L C 0.304 177.250 176.870 0.128 0.000 1.148 124 L CA 0.485 55.419 54.840 0.156 0.000 0.825 124 L CB 0.894 43.061 42.059 0.180 0.000 1.117 124 L HN 0.627 nan 8.230 nan 0.000 0.456 125 M N 2.585 122.216 119.600 0.050 0.000 2.501 125 M HA 0.234 4.719 4.480 0.007 0.000 0.293 125 M C -0.805 175.442 176.300 -0.088 0.000 1.192 125 M CA -0.739 54.571 55.300 0.017 0.000 0.886 125 M CB 1.796 34.403 32.600 0.012 0.000 1.710 125 M HN 0.487 nan 8.290 nan 0.000 0.457 126 Y N 0.852 120.960 120.300 -0.320 0.000 2.717 126 Y HA 0.307 4.861 4.550 0.007 0.000 0.330 126 Y C 1.211 176.946 175.900 -0.275 0.000 1.217 126 Y CA 2.091 59.854 58.100 -0.562 0.000 1.506 126 Y CB 0.483 38.421 38.460 -0.870 0.000 1.268 126 Y HN 0.981 nan 8.280 nan 0.000 0.561 127 G N 2.732 110.971 108.800 -0.934 0.000 2.176 127 G HA2 -0.306 3.659 3.960 0.007 0.000 0.253 127 G HA3 -0.306 3.659 3.960 0.007 0.000 0.253 127 G C 0.625 175.335 174.900 -0.316 0.000 0.979 127 G CA 0.535 45.230 45.100 -0.675 0.000 0.641 127 G HN 0.697 nan 8.290 nan 0.000 0.530 128 S N -0.454 115.108 115.700 -0.230 0.000 3.608 128 S HA 0.234 4.708 4.470 0.007 0.000 0.234 128 S C 1.240 175.785 174.600 -0.091 0.000 1.077 128 S CA 1.068 59.192 58.200 -0.126 0.000 0.827 128 S CB 0.130 63.281 63.200 -0.082 0.000 0.964 128 S HN 0.354 nan 8.310 nan 0.000 0.547 129 D N 0.652 121.006 120.400 -0.077 0.000 2.479 129 D HA 0.333 4.978 4.640 0.007 0.000 0.221 129 D C -0.134 176.141 176.300 -0.042 0.000 1.104 129 D CA 0.159 54.134 54.000 -0.041 0.000 0.849 129 D CB 0.488 41.284 40.800 -0.006 0.000 1.072 129 D HN 0.221 nan 8.370 nan 0.000 0.502 130 L N 0.430 121.605 121.223 -0.080 0.000 2.342 130 L HA 0.676 5.020 4.340 0.007 0.000 0.271 130 L C -1.031 175.809 176.870 -0.051 0.000 1.008 130 L CA -0.944 53.862 54.840 -0.056 0.000 0.818 130 L CB 1.887 43.896 42.059 -0.083 0.000 1.296 130 L HN -0.187 nan 8.230 nan 0.000 0.427 131 D N 0.942 121.422 120.400 0.134 0.000 2.717 131 D HA 0.804 5.448 4.640 0.007 0.000 0.223 131 D C -1.728 174.825 176.300 0.421 0.000 1.240 131 D CA -0.102 54.071 54.000 0.290 0.000 0.801 131 D CB 2.581 43.490 40.800 0.182 0.000 1.556 131 D HN 0.814 nan 8.370 nan 0.000 0.462 132 A N 1.920 125.039 122.820 0.499 0.000 2.590 132 A HA 0.413 4.737 4.320 0.007 0.000 0.296 132 A C -1.578 176.138 177.584 0.219 0.000 1.050 132 A CA -0.742 51.478 52.037 0.306 0.000 0.697 132 A CB 1.388 20.526 19.000 0.230 0.000 1.277 132 A HN 0.371 nan 8.150 nan 0.000 0.411 133 D N 1.669 122.138 120.400 0.116 0.000 2.545 133 D HA 0.331 4.975 4.640 0.007 0.000 0.227 133 D C -0.226 176.096 176.300 0.037 0.000 1.150 133 D CA 1.139 55.176 54.000 0.062 0.000 1.046 133 D CB -0.356 40.457 40.800 0.021 0.000 1.098 133 D HN 0.506 nan 8.370 nan 0.000 0.502 134 H N 2.573 121.570 119.070 -0.122 0.000 2.954 134 H HA 0.218 4.778 4.556 0.007 0.000 0.361 134 H C -2.258 172.890 175.328 -0.300 0.000 1.122 134 H CA -1.535 54.377 56.048 -0.226 0.000 1.217 134 H CB 2.551 32.135 29.762 -0.297 0.000 1.776 134 H HN 0.029 nan 8.280 nan 0.000 0.533 135 P HA -0.077 nan 4.420 nan 0.000 0.220 135 P C 1.297 178.328 177.300 -0.448 0.000 1.148 135 P CA 1.471 64.198 63.100 -0.621 0.000 0.803 135 P CB -0.092 30.899 31.700 -1.183 0.000 0.782 136 G N -1.137 107.553 108.800 -0.184 0.000 2.470 136 G HA2 -0.215 3.749 3.960 0.007 0.000 0.220 136 G HA3 -0.215 3.749 3.960 0.007 0.000 0.220 136 G C 1.070 176.010 174.900 0.067 0.000 1.121 136 G CA 0.399 45.401 45.100 -0.164 0.000 0.766 136 G HN 0.144 nan 8.290 nan 0.000 0.553 137 F N 0.602 120.452 119.950 -0.167 0.000 2.383 137 F HA 0.303 4.834 4.527 0.006 0.000 0.287 137 F C 2.328 177.840 175.800 -0.480 0.000 1.069 137 F CA 0.284 57.916 58.000 -0.613 0.000 1.402 137 F CB -0.203 38.121 39.000 -1.128 0.000 1.116 137 F HN -0.054 nan 8.300 nan 0.000 0.549 138 K N 0.027 120.390 120.400 -0.062 0.000 2.305 138 K HA -0.033 4.291 4.320 0.007 0.000 0.199 138 K C 0.057 176.703 176.600 0.077 0.000 1.047 138 K CA 0.378 56.678 56.287 0.022 0.000 0.976 138 K CB -0.399 32.108 32.500 0.012 0.000 0.765 138 K HN 0.107 nan 8.250 nan 0.000 0.474 139 D N 1.769 122.219 120.400 0.083 0.000 2.344 139 D HA 0.048 4.693 4.640 0.007 0.000 0.253 139 D C 0.490 176.932 176.300 0.236 0.000 1.255 139 D CA 0.099 54.196 54.000 0.161 0.000 0.894 139 D CB 0.051 40.994 40.800 0.238 0.000 1.067 139 D HN 0.051 nan 8.370 nan 0.000 0.492 140 N N 2.142 120.949 118.700 0.178 0.000 2.149 140 N HA -0.159 4.585 4.740 0.007 0.000 0.188 140 N C 1.693 177.300 175.510 0.161 0.000 1.019 140 N CA 0.717 53.867 53.050 0.166 0.000 0.857 140 N CB 0.299 38.860 38.487 0.123 0.000 0.997 140 N HN 0.241 nan 8.380 nan 0.000 0.426 141 V N 0.535 120.547 119.914 0.163 0.000 2.407 141 V HA -0.250 3.874 4.120 0.007 0.000 0.248 141 V C 1.868 178.065 176.094 0.171 0.000 1.055 141 V CA 1.491 63.877 62.300 0.143 0.000 1.049 141 V CB -0.658 31.242 31.823 0.129 0.000 0.662 141 V HN 0.388 nan 8.190 nan 0.000 0.455 142 Y N 1.226 121.602 120.300 0.127 0.000 2.242 142 Y HA -0.165 4.389 4.550 0.007 0.000 0.291 142 Y C 2.660 178.642 175.900 0.138 0.000 1.137 142 Y CA 1.434 59.613 58.100 0.132 0.000 1.181 142 Y CB -0.116 38.466 38.460 0.203 0.000 0.989 142 Y HN 0.047 nan 8.280 nan 0.000 0.527 143 R N 0.836 121.427 120.500 0.152 0.000 2.096 143 R HA -0.140 4.204 4.340 0.007 0.000 0.235 143 R C 1.995 178.294 176.300 -0.001 0.000 1.127 143 R CA 1.559 57.695 56.100 0.060 0.000 0.968 143 R CB -0.573 29.836 30.300 0.182 0.000 0.861 143 R HN 0.380 nan 8.270 nan 0.000 0.440 144 K N 0.139 120.558 120.400 0.031 0.000 2.097 144 K HA -0.127 4.198 4.320 0.007 0.000 0.205 144 K C 2.133 178.742 176.600 0.015 0.000 1.050 144 K CA 1.167 57.471 56.287 0.029 0.000 0.938 144 K CB -0.101 32.423 32.500 0.041 0.000 0.718 144 K HN -0.102 nan 8.250 nan 0.000 0.442 145 R N 1.414 121.904 120.500 -0.016 0.000 2.075 145 R HA -0.036 4.308 4.340 0.007 0.000 0.232 145 R C 2.022 178.398 176.300 0.128 0.000 1.126 145 R CA 1.493 57.609 56.100 0.027 0.000 0.963 145 R CB -0.239 30.073 30.300 0.020 0.000 0.858 145 R HN 0.038 nan 8.270 nan 0.000 0.435 146 R N 0.539 121.006 120.500 -0.055 0.000 2.120 146 R HA -0.135 4.209 4.340 0.007 0.000 0.234 146 R C 1.953 178.356 176.300 0.173 0.000 1.123 146 R CA 1.726 57.834 56.100 0.013 0.000 0.975 146 R CB -0.233 29.864 30.300 -0.339 0.000 0.866 146 R HN 0.191 nan 8.270 nan 0.000 0.446 147 K N -0.012 120.443 120.400 0.091 0.000 2.209 147 K HA -0.218 4.106 4.320 0.007 0.000 0.204 147 K C 1.838 178.493 176.600 0.093 0.000 1.048 147 K CA 1.263 57.600 56.287 0.083 0.000 0.940 147 K CB -0.318 32.215 32.500 0.055 0.000 0.729 147 K HN 0.245 nan 8.250 nan 0.000 0.451 148 Y N 0.943 121.216 120.300 -0.046 0.000 2.128 148 Y HA -0.248 4.308 4.550 0.008 0.000 0.284 148 Y C 1.591 177.368 175.900 -0.204 0.000 1.154 148 Y CA 1.908 59.890 58.100 -0.198 0.000 1.149 148 Y CB -0.621 37.605 38.460 -0.390 0.000 0.976 148 Y HN -0.002 nan 8.280 nan 0.000 0.505 149 F N 0.174 120.028 119.950 -0.161 0.000 2.146 149 F HA -0.061 4.470 4.527 0.006 0.000 0.298 149 F C 2.700 178.456 175.800 -0.072 0.000 1.096 149 F CA 1.151 59.048 58.000 -0.173 0.000 1.275 149 F CB -1.292 37.778 39.000 0.117 0.000 1.008 149 F HN 0.133 nan 8.300 nan 0.000 0.480 150 A N 0.351 123.291 122.820 0.200 0.000 1.883 150 A HA -0.226 4.098 4.320 0.007 0.000 0.217 150 A C 1.952 179.567 177.584 0.051 0.000 1.186 150 A CA 2.250 54.367 52.037 0.133 0.000 0.624 150 A CB -0.928 18.138 19.000 0.111 0.000 0.822 150 A HN 0.301 nan 8.150 nan 0.000 0.444 151 D N -0.385 120.014 120.400 -0.002 0.000 2.117 151 D HA -0.112 4.533 4.640 0.007 0.000 0.197 151 D C 1.789 178.060 176.300 -0.047 0.000 0.987 151 D CA 0.857 54.843 54.000 -0.023 0.000 0.829 151 D CB -0.348 40.433 40.800 -0.032 0.000 0.961 151 D HN 0.250 nan 8.370 nan 0.000 0.460 152 L N 1.056 122.201 121.223 -0.130 0.000 2.017 152 L HA -0.098 4.246 4.340 0.007 0.000 0.208 152 L C 2.422 179.291 176.870 -0.003 0.000 1.073 152 L CA 1.373 56.141 54.840 -0.120 0.000 0.745 152 L CB -1.299 40.599 42.059 -0.268 0.000 0.894 152 L HN -0.039 nan 8.230 nan 0.000 0.432 153 A N -1.249 121.583 122.820 0.019 0.000 1.902 153 A HA -0.228 4.097 4.320 0.007 0.000 0.217 153 A C 2.274 179.918 177.584 0.101 0.000 1.181 153 A CA 1.886 53.960 52.037 0.062 0.000 0.623 153 A CB -0.466 18.579 19.000 0.075 0.000 0.818 153 A HN 0.420 nan 8.150 nan 0.000 0.443 154 M N -0.984 118.660 119.600 0.073 0.000 2.374 154 M HA -0.078 4.407 4.480 0.007 0.000 0.264 154 M C 1.579 177.919 176.300 0.067 0.000 1.067 154 M CA 1.193 56.535 55.300 0.069 0.000 1.103 154 M CB -0.339 32.289 32.600 0.046 0.000 1.402 154 M HN 0.433 nan 8.290 nan 0.000 0.444 155 N N -0.269 118.469 118.700 0.063 0.000 2.280 155 N HA -0.012 4.733 4.740 0.007 0.000 0.192 155 N C -0.320 175.228 175.510 0.064 0.000 1.109 155 N CA -0.130 52.947 53.050 0.045 0.000 0.855 155 N CB 0.154 38.650 38.487 0.016 0.000 0.974 155 N HN 0.199 nan 8.380 nan 0.000 0.482 156 Y N 1.576 121.873 120.300 -0.006 0.000 2.511 156 Y HA 0.187 4.741 4.550 0.007 0.000 0.332 156 Y C -0.290 175.616 175.900 0.010 0.000 1.177 156 Y CA 0.216 58.314 58.100 -0.003 0.000 1.422 156 Y CB 0.474 38.936 38.460 0.003 0.000 1.271 156 Y HN -0.217 nan 8.280 nan 0.000 0.550 157 K N 4.852 124.812 120.400 -0.734 0.000 2.378 157 K HA 0.122 4.446 4.320 0.007 0.000 0.252 157 K C -1.296 174.873 176.600 -0.718 0.000 0.931 157 K CA -1.089 54.916 56.287 -0.469 0.000 0.794 157 K CB 1.258 33.602 32.500 -0.260 0.000 1.181 157 K HN 0.871 nan 8.250 nan 0.000 0.425 158 H N 0.254 119.121 119.070 -0.338 0.000 3.173 158 H HA 0.030 4.586 4.556 0.001 0.000 0.311 158 H C 1.212 176.425 175.328 -0.192 0.000 0.972 158 H CA 2.636 58.586 56.048 -0.163 0.000 1.384 158 H CB 0.194 29.927 29.762 -0.048 0.000 1.349 158 H HN 0.901 nan 8.280 nan 0.000 0.582 159 G N 3.649 112.019 108.800 -0.717 0.000 2.254 159 G HA2 -0.257 3.708 3.960 0.007 0.000 0.225 159 G HA3 -0.257 3.708 3.960 0.007 0.000 0.225 159 G C -0.009 174.724 174.900 -0.278 0.000 1.003 159 G CA 0.076 44.877 45.100 -0.497 0.000 0.622 159 G HN 0.723 nan 8.290 nan 0.000 0.507 160 D N 2.895 123.087 120.400 -0.348 0.000 2.399 160 D HA 0.468 5.112 4.640 0.007 0.000 0.241 160 D C -1.503 174.812 176.300 0.026 0.000 1.133 160 D CA -0.690 53.185 54.000 -0.208 0.000 0.890 160 D CB 0.880 41.457 40.800 -0.372 0.000 1.201 160 D HN 0.260 nan 8.370 nan 0.000 0.432 161 P HA 0.161 nan 4.420 nan 0.000 0.272 161 P C -0.049 177.360 177.300 0.181 0.000 1.223 161 P CA -0.261 62.894 63.100 0.093 0.000 0.784 161 P CB 0.668 32.395 31.700 0.044 0.000 0.923 162 I N 3.163 123.815 120.570 0.137 0.000 2.496 162 I HA 0.118 4.292 4.170 0.007 0.000 0.285 162 I C -1.799 174.347 176.117 0.048 0.000 1.080 162 I CA -2.008 59.339 61.300 0.078 0.000 1.404 162 I CB 0.011 37.992 38.000 -0.032 0.000 1.403 162 I HN 0.171 nan 8.210 nan 0.000 0.539 163 P HA -0.029 nan 4.420 nan 0.000 0.264 163 P C -0.623 176.666 177.300 -0.018 0.000 1.193 163 P CA -0.141 62.961 63.100 0.003 0.000 0.763 163 P CB 0.323 32.004 31.700 -0.032 0.000 0.810 164 E N 3.900 124.091 120.200 -0.016 0.000 2.331 164 E HA 0.275 4.630 4.350 0.007 0.000 0.272 164 E C -0.757 175.802 176.600 -0.068 0.000 1.036 164 E CA -0.561 55.824 56.400 -0.025 0.000 0.864 164 E CB 0.424 30.119 29.700 -0.009 0.000 1.035 164 E HN 0.167 nan 8.360 nan 0.000 0.408 165 I N 2.950 123.432 120.570 -0.146 0.000 2.412 165 I HA 0.172 4.347 4.170 0.007 0.000 0.296 165 I C -0.536 175.373 176.117 -0.346 0.000 0.987 165 I CA -1.033 60.077 61.300 -0.317 0.000 1.180 165 I CB 1.324 38.900 38.000 -0.708 0.000 1.340 165 I HN 0.650 nan 8.210 nan 0.000 0.455 166 E N 5.785 125.836 120.200 -0.248 0.000 1.993 166 E HA 0.365 4.720 4.350 0.007 0.000 0.271 166 E C -0.875 175.638 176.600 -0.144 0.000 1.008 166 E CA -0.103 56.207 56.400 -0.150 0.000 0.814 166 E CB 0.185 29.817 29.700 -0.114 0.000 1.098 166 E HN 0.191 nan 8.360 nan 0.000 0.407 167 F N 1.299 121.295 119.950 0.076 0.000 2.410 167 F HA 0.163 4.694 4.527 0.007 0.000 0.334 167 F C 1.574 177.417 175.800 0.072 0.000 1.134 167 F CA -0.548 57.523 58.000 0.117 0.000 1.227 167 F CB 0.786 39.844 39.000 0.097 0.000 1.194 167 F HN 0.218 nan 8.300 nan 0.000 0.571 168 T N -1.659 113.071 114.554 0.294 0.000 2.868 168 T HA 0.107 4.461 4.350 0.007 0.000 0.292 168 T C 1.023 175.816 174.700 0.154 0.000 1.028 168 T CA -0.591 61.611 62.100 0.168 0.000 1.059 168 T CB 1.238 70.188 68.868 0.135 0.000 0.991 168 T HN 0.826 nan 8.240 nan 0.000 0.531 169 E N 0.453 120.713 120.200 0.100 0.000 2.085 169 E HA -0.272 4.082 4.350 0.007 0.000 0.194 169 E C 1.896 178.545 176.600 0.082 0.000 0.994 169 E CA 1.640 58.089 56.400 0.082 0.000 0.801 169 E CB -0.109 29.626 29.700 0.057 0.000 0.743 169 E HN 0.903 nan 8.360 nan 0.000 0.453 170 E N 0.251 120.500 120.200 0.082 0.000 2.058 170 E HA -0.258 4.096 4.350 0.007 0.000 0.194 170 E C 1.919 178.575 176.600 0.093 0.000 0.997 170 E CA 1.692 58.138 56.400 0.076 0.000 0.801 170 E CB 0.029 29.770 29.700 0.069 0.000 0.746 170 E HN 0.374 nan 8.360 nan 0.000 0.450 171 E N 0.175 120.456 120.200 0.135 0.000 2.072 171 E HA -0.171 4.183 4.350 0.007 0.000 0.191 171 E C 2.235 178.880 176.600 0.074 0.000 0.985 171 E CA 1.210 57.695 56.400 0.142 0.000 0.801 171 E CB -0.100 29.760 29.700 0.267 0.000 0.750 171 E HN 0.371 nan 8.360 nan 0.000 0.452 172 I N 1.194 121.807 120.570 0.072 0.000 2.208 172 I HA -0.280 3.895 4.170 0.007 0.000 0.245 172 I C 2.438 178.622 176.117 0.111 0.000 1.097 172 I CA 0.961 62.295 61.300 0.055 0.000 1.363 172 I CB -0.196 37.839 38.000 0.058 0.000 1.051 172 I HN -0.008 nan 8.210 nan 0.000 0.413 173 K N 1.070 121.521 120.400 0.085 0.000 2.103 173 K HA -0.153 4.171 4.320 0.007 0.000 0.207 173 K C 1.973 178.608 176.600 0.059 0.000 1.048 173 K CA 1.993 58.320 56.287 0.066 0.000 0.930 173 K CB -0.667 31.862 32.500 0.049 0.000 0.716 173 K HN 0.228 nan 8.250 nan 0.000 0.444 174 T N 0.450 115.047 114.554 0.072 0.000 2.674 174 T HA -0.167 4.187 4.350 0.007 0.000 0.265 174 T C 1.321 176.064 174.700 0.072 0.000 1.039 174 T CA 1.341 63.480 62.100 0.065 0.000 1.150 174 T CB -0.542 68.374 68.868 0.080 0.000 0.864 174 T HN 0.508 nan 8.240 nan 0.000 0.427 175 W N 2.239 123.503 121.300 -0.061 0.000 2.321 175 W HA -0.167 4.499 4.660 0.009 0.000 0.306 175 W C 2.174 178.685 176.519 -0.013 0.000 1.217 175 W CA 1.327 58.624 57.345 -0.080 0.000 1.257 175 W CB -0.903 28.436 29.460 -0.202 0.000 1.145 175 W HN 0.347 nan 8.180 nan 0.000 0.509 176 G N 0.519 109.265 108.800 -0.089 0.000 2.418 176 G HA2 -0.276 3.688 3.960 0.007 0.000 0.217 176 G HA3 -0.276 3.688 3.960 0.007 0.000 0.217 176 G C 1.473 176.289 174.900 -0.139 0.000 1.158 176 G CA 1.827 46.847 45.100 -0.134 0.000 0.771 176 G HN 0.314 nan 8.290 nan 0.000 0.545 177 T N 0.848 115.344 114.554 -0.096 0.000 2.708 177 T HA -0.106 4.248 4.350 0.007 0.000 0.266 177 T C 2.579 177.192 174.700 -0.146 0.000 1.037 177 T CA 1.287 63.332 62.100 -0.091 0.000 1.146 177 T CB -0.298 68.541 68.868 -0.048 0.000 0.865 177 T HN 0.060 nan 8.240 nan 0.000 0.435 178 V N 0.448 120.258 119.914 -0.173 0.000 2.261 178 V HA -0.200 3.925 4.120 0.007 0.000 0.246 178 V C 1.984 177.896 176.094 -0.303 0.000 1.047 178 V CA 1.815 63.994 62.300 -0.202 0.000 1.015 178 V CB -0.792 30.939 31.823 -0.153 0.000 0.642 178 V HN 0.511 nan 8.190 nan 0.000 0.446 179 Y N 0.876 120.783 120.300 -0.655 0.000 2.097 179 Y HA -0.307 4.247 4.550 0.007 0.000 0.282 179 Y C 2.892 178.572 175.900 -0.368 0.000 1.152 179 Y CA 2.421 60.128 58.100 -0.655 0.000 1.136 179 Y CB -0.162 37.675 38.460 -1.039 0.000 0.975 179 Y HN 0.022 nan 8.280 nan 0.000 0.498 180 R N 0.099 120.437 120.500 -0.272 0.000 2.070 180 R HA -0.168 4.177 4.340 0.007 0.000 0.233 180 R C 2.187 178.310 176.300 -0.296 0.000 1.137 180 R CA 1.851 57.797 56.100 -0.256 0.000 0.945 180 R CB -0.163 30.068 30.300 -0.116 0.000 0.845 180 R HN 0.380 nan 8.270 nan 0.000 0.430 181 E N 0.592 120.637 120.200 -0.258 0.000 2.106 181 E HA -0.184 4.171 4.350 0.007 0.000 0.192 181 E C 2.141 178.520 176.600 -0.367 0.000 0.984 181 E CA 0.973 57.222 56.400 -0.252 0.000 0.806 181 E CB -0.146 29.442 29.700 -0.185 0.000 0.750 181 E HN 0.399 nan 8.360 nan 0.000 0.458 182 L N 1.260 122.204 121.223 -0.464 0.000 2.093 182 L HA -0.130 4.215 4.340 0.007 0.000 0.208 182 L C 2.168 178.382 176.870 -1.093 0.000 1.085 182 L CA 0.746 55.133 54.840 -0.754 0.000 0.755 182 L CB -0.373 41.281 42.059 -0.676 0.000 0.904 182 L HN 0.080 nan 8.230 nan 0.000 0.435 183 N N 0.309 118.546 118.700 -0.773 0.000 2.364 183 N HA -0.163 4.582 4.740 0.007 0.000 0.183 183 N C 1.661 176.968 175.510 -0.338 0.000 1.022 183 N CA 1.052 53.783 53.050 -0.531 0.000 0.883 183 N CB 0.045 38.248 38.487 -0.473 0.000 0.965 183 N HN 0.400 nan 8.380 nan 0.000 0.438 184 K N 0.372 120.574 120.400 -0.331 0.000 2.211 184 K HA 0.026 4.351 4.320 0.007 0.000 0.203 184 K C 1.842 178.328 176.600 -0.191 0.000 1.050 184 K CA 0.640 56.800 56.287 -0.212 0.000 0.945 184 K CB 0.140 32.529 32.500 -0.186 0.000 0.732 184 K HN 0.142 nan 8.250 nan 0.000 0.451 185 L N -0.886 120.150 121.223 -0.310 0.000 2.354 185 L HA 0.005 4.349 4.340 0.007 0.000 0.212 185 L C 1.732 178.559 176.870 -0.071 0.000 1.091 185 L CA 0.189 54.864 54.840 -0.275 0.000 0.828 185 L CB -0.221 41.515 42.059 -0.538 0.000 0.973 185 L HN 0.056 nan 8.230 nan 0.000 0.461 186 Y N 0.624 120.879 120.300 -0.076 0.000 2.114 186 Y HA -0.170 4.384 4.550 0.007 0.000 0.282 186 Y C -0.122 175.789 175.900 0.019 0.000 1.165 186 Y CA 0.864 58.954 58.100 -0.016 0.000 1.148 186 Y CB -2.346 36.131 38.460 0.029 0.000 0.972 186 Y HN 0.193 nan 8.280 nan 0.000 0.504 187 P HA -0.122 nan 4.420 nan 0.000 0.218 187 P C 1.422 178.762 177.300 0.068 0.000 1.148 187 P CA 2.598 65.749 63.100 0.085 0.000 0.822 187 P CB -0.205 31.520 31.700 0.041 0.000 0.784 188 T N -6.749 107.869 114.554 0.105 0.000 3.037 188 T HA 0.085 4.439 4.350 0.007 0.000 0.251 188 T C 1.334 176.024 174.700 -0.016 0.000 1.079 188 T CA 0.566 62.699 62.100 0.054 0.000 1.067 188 T CB -0.611 68.293 68.868 0.060 0.000 0.948 188 T HN 0.122 nan 8.240 nan 0.000 0.496 189 H N 1.444 120.501 119.070 -0.021 0.000 2.545 189 H HA 0.691 5.251 4.556 0.007 0.000 0.283 189 H C 1.178 176.467 175.328 -0.063 0.000 0.997 189 H CA 0.182 56.202 56.048 -0.048 0.000 1.269 189 H CB 0.130 29.857 29.762 -0.058 0.000 1.451 189 H HN 0.515 nan 8.280 nan 0.000 0.508 190 A N 1.018 123.886 122.820 0.079 0.000 2.316 190 A HA 0.412 4.737 4.320 0.007 0.000 0.284 190 A C 0.543 178.097 177.584 -0.050 0.000 1.115 190 A CA -0.348 51.658 52.037 -0.052 0.000 0.812 190 A CB -0.067 18.864 19.000 -0.115 0.000 1.064 190 A HN 0.601 nan 8.150 nan 0.000 0.489 191 C N 1.790 121.032 119.300 -0.095 0.000 2.700 191 C HA 0.421 4.886 4.460 0.007 0.000 0.397 191 C C 1.881 176.789 174.990 -0.137 0.000 1.301 191 C CA -0.129 58.819 59.018 -0.116 0.000 2.219 191 C CB -0.141 27.497 27.740 -0.169 0.000 2.699 191 C HN 1.081 nan 8.230 nan 0.000 0.669 192 R N 0.874 121.287 120.500 -0.146 0.000 2.148 192 R HA -0.084 4.260 4.340 0.007 0.000 0.227 192 R C 1.408 177.592 176.300 -0.192 0.000 1.103 192 R CA 2.029 58.050 56.100 -0.132 0.000 0.983 192 R CB -0.463 29.779 30.300 -0.097 0.000 0.874 192 R HN 0.839 nan 8.270 nan 0.000 0.451 193 E N 0.366 120.374 120.200 -0.319 0.000 2.153 193 E HA -0.198 4.156 4.350 0.007 0.000 0.194 193 E C 1.526 177.917 176.600 -0.348 0.000 0.988 193 E CA 1.413 57.577 56.400 -0.392 0.000 0.811 193 E CB -0.331 28.911 29.700 -0.762 0.000 0.746 193 E HN 0.502 nan 8.360 nan 0.000 0.466 194 Y N 0.549 120.577 120.300 -0.453 0.000 2.220 194 Y HA -0.070 4.484 4.550 0.007 0.000 0.291 194 Y C 1.706 177.408 175.900 -0.330 0.000 1.129 194 Y CA 1.214 59.069 58.100 -0.408 0.000 1.161 194 Y CB -0.024 38.182 38.460 -0.423 0.000 0.997 194 Y HN -0.040 nan 8.280 nan 0.000 0.522 195 L N 0.438 121.543 121.223 -0.197 0.000 2.083 195 L HA -0.236 4.108 4.340 0.007 0.000 0.209 195 L C 2.535 179.265 176.870 -0.233 0.000 1.083 195 L CA 1.748 56.468 54.840 -0.200 0.000 0.752 195 L CB -0.604 41.409 42.059 -0.077 0.000 0.899 195 L HN 0.180 nan 8.230 nan 0.000 0.433 196 K N 0.511 120.786 120.400 -0.209 0.000 2.059 196 K HA -0.219 4.105 4.320 0.007 0.000 0.212 196 K C 1.435 177.937 176.600 -0.165 0.000 1.050 196 K CA 1.923 58.114 56.287 -0.161 0.000 0.927 196 K CB 0.020 32.437 32.500 -0.139 0.000 0.714 196 K HN 0.312 nan 8.250 nan 0.000 0.447 197 N N 0.460 119.019 118.700 -0.235 0.000 2.270 197 N HA 0.039 4.784 4.740 0.007 0.000 0.198 197 N C 1.327 176.698 175.510 -0.231 0.000 1.117 197 N CA 0.180 53.119 53.050 -0.185 0.000 0.845 197 N CB 0.270 38.661 38.487 -0.159 0.000 0.980 197 N HN 0.220 nan 8.380 nan 0.000 0.486 198 L N 1.129 122.172 121.223 -0.301 0.000 2.012 198 L HA -0.113 4.231 4.340 0.007 0.000 0.210 198 L C -0.510 176.254 176.870 -0.177 0.000 1.073 198 L CA 1.614 56.286 54.840 -0.281 0.000 0.748 198 L CB -1.687 40.220 42.059 -0.253 0.000 0.891 198 L HN 0.049 nan 8.230 nan 0.000 0.431 199 P HA -0.147 nan 4.420 nan 0.000 0.220 199 P C 1.766 179.024 177.300 -0.070 0.000 1.148 199 P CA 0.922 63.976 63.100 -0.077 0.000 0.803 199 P CB 0.040 31.710 31.700 -0.050 0.000 0.782 200 L N -1.153 120.054 121.223 -0.025 0.000 2.083 200 L HA -0.126 4.218 4.340 0.007 0.000 0.209 200 L C 2.356 179.154 176.870 -0.120 0.000 1.083 200 L CA 1.692 56.589 54.840 0.094 0.000 0.752 200 L CB -1.843 40.356 42.059 0.235 0.000 0.899 200 L HN 0.060 nan 8.230 nan 0.000 0.433 201 L N -0.655 120.383 121.223 -0.308 0.000 2.093 201 L HA -0.190 4.154 4.340 0.007 0.000 0.208 201 L C 2.601 179.275 176.870 -0.327 0.000 1.085 201 L CA 1.731 56.213 54.840 -0.595 0.000 0.755 201 L CB -0.920 40.510 42.059 -1.049 0.000 0.904 201 L HN 0.424 nan 8.230 nan 0.000 0.435 202 T N -2.691 111.764 114.554 -0.165 0.000 2.851 202 T HA -0.200 4.154 4.350 0.007 0.000 0.262 202 T C 1.895 176.540 174.700 -0.092 0.000 1.043 202 T CA 0.973 63.062 62.100 -0.019 0.000 1.140 202 T CB -0.110 68.782 68.868 0.040 0.000 0.872 202 T HN 0.153 nan 8.240 nan 0.000 0.446 203 K N -0.180 120.106 120.400 -0.191 0.000 2.062 203 K HA -0.009 4.315 4.320 0.007 0.000 0.205 203 K C 1.165 177.481 176.600 -0.473 0.000 1.051 203 K CA 1.116 57.178 56.287 -0.375 0.000 0.941 203 K CB -0.052 32.122 32.500 -0.542 0.000 0.719 203 K HN 0.471 nan 8.250 nan 0.000 0.440 204 Y N -2.047 118.186 120.300 -0.113 0.000 2.481 204 Y HA 0.197 4.752 4.550 0.009 0.000 0.247 204 Y C 1.092 176.860 175.900 -0.220 0.000 1.151 204 Y CA -0.508 57.527 58.100 -0.109 0.000 1.238 204 Y CB 0.715 39.177 38.460 0.003 0.000 1.179 204 Y HN 0.095 nan 8.280 nan 0.000 0.524 205 C N -1.003 118.214 119.300 -0.138 0.000 3.785 205 C HA 0.489 4.954 4.460 0.007 0.000 0.312 205 C C 1.690 176.722 174.990 0.070 0.000 1.566 205 C CA 0.377 59.343 59.018 -0.086 0.000 1.837 205 C CB -0.251 27.366 27.740 -0.205 0.000 2.826 205 C HN 0.725 nan 8.230 nan 0.000 0.667 206 G N 1.018 109.848 108.800 0.050 0.000 2.221 206 G HA2 -0.281 3.683 3.960 0.007 0.000 0.265 206 G HA3 -0.281 3.683 3.960 0.007 0.000 0.265 206 G C -0.253 174.692 174.900 0.074 0.000 1.041 206 G CA -0.000 45.125 45.100 0.042 0.000 0.807 206 G HN 0.541 nan 8.290 nan 0.000 0.502 207 Y N 0.603 120.857 120.300 -0.075 0.000 2.677 207 Y HA 0.444 4.997 4.550 0.006 0.000 0.335 207 Y C 1.406 177.236 175.900 -0.117 0.000 1.162 207 Y CA 0.134 58.198 58.100 -0.060 0.000 1.483 207 Y CB 0.442 38.951 38.460 0.082 0.000 1.209 207 Y HN 0.299 nan 8.280 nan 0.000 0.528 208 R N 1.880 122.304 120.500 -0.128 0.000 2.707 208 R HA 0.129 4.473 4.340 0.007 0.000 0.272 208 R C 0.808 177.011 176.300 -0.163 0.000 1.011 208 R CA -0.888 55.147 56.100 -0.108 0.000 0.893 208 R CB 1.796 32.085 30.300 -0.018 0.000 1.233 208 R HN 0.698 nan 8.270 nan 0.000 0.464 209 E N 0.986 121.151 120.200 -0.058 0.000 2.204 209 E HA -0.207 4.147 4.350 0.007 0.000 0.195 209 E C 0.221 176.892 176.600 0.119 0.000 0.990 209 E CA 2.141 58.566 56.400 0.042 0.000 0.821 209 E CB 0.187 29.973 29.700 0.144 0.000 0.750 209 E HN 0.621 nan 8.360 nan 0.000 0.477 210 D N -0.665 119.785 120.400 0.083 0.000 2.342 210 D HA 0.011 4.655 4.640 0.007 0.000 0.221 210 D C -0.019 176.305 176.300 0.040 0.000 1.101 210 D CA -0.300 53.741 54.000 0.070 0.000 0.837 210 D CB 0.152 40.977 40.800 0.042 0.000 0.938 210 D HN -0.033 nan 8.370 nan 0.000 0.508 211 N N 0.815 119.520 118.700 0.008 0.000 2.452 211 N HA 0.139 4.883 4.740 0.007 0.000 0.277 211 N C -1.512 173.732 175.510 -0.444 0.000 1.078 211 N CA -0.562 52.408 53.050 -0.132 0.000 0.947 211 N CB 1.607 40.039 38.487 -0.093 0.000 1.655 211 N HN -0.055 nan 8.380 nan 0.000 0.490 212 I N 3.197 123.384 120.570 -0.639 0.000 2.352 212 I HA 0.257 4.431 4.170 0.007 0.000 0.290 212 I C -1.909 173.749 176.117 -0.765 0.000 1.036 212 I CA -1.816 58.772 61.300 -1.187 0.000 1.336 212 I CB 1.056 38.256 38.000 -1.334 0.000 1.407 212 I HN 0.301 nan 8.210 nan 0.000 0.497 213 P HA -0.029 nan 4.420 nan 0.000 0.264 213 P C -0.794 176.340 177.300 -0.278 0.000 1.183 213 P CA -0.057 62.724 63.100 -0.532 0.000 0.763 213 P CB 0.333 31.601 31.700 -0.719 0.000 0.807 214 Q N 2.272 122.010 119.800 -0.103 0.000 2.288 214 Q HA 0.116 4.461 4.340 0.007 0.000 0.254 214 Q C 1.075 177.079 176.000 0.007 0.000 0.932 214 Q CA -0.524 55.280 55.803 0.002 0.000 0.902 214 Q CB 0.993 29.746 28.738 0.025 0.000 1.203 214 Q HN 0.330 nan 8.270 nan 0.000 0.415 215 L N 2.480 123.716 121.223 0.022 0.000 2.079 215 L HA -0.240 4.105 4.340 0.007 0.000 0.210 215 L C 2.149 179.046 176.870 0.045 0.000 1.081 215 L CA 1.794 56.650 54.840 0.027 0.000 0.752 215 L CB -0.605 41.450 42.059 -0.007 0.000 0.896 215 L HN 0.685 nan 8.230 nan 0.000 0.433 216 E N -0.144 120.079 120.200 0.038 0.000 2.085 216 E HA -0.218 4.136 4.350 0.007 0.000 0.194 216 E C 1.790 178.436 176.600 0.078 0.000 0.994 216 E CA 1.664 58.096 56.400 0.053 0.000 0.801 216 E CB -0.142 29.584 29.700 0.044 0.000 0.743 216 E HN 0.456 nan 8.360 nan 0.000 0.453 217 D N -0.507 119.937 120.400 0.075 0.000 2.117 217 D HA -0.114 4.530 4.640 0.007 0.000 0.198 217 D C 2.049 178.445 176.300 0.160 0.000 0.982 217 D CA 1.275 55.334 54.000 0.099 0.000 0.828 217 D CB -0.228 40.612 40.800 0.067 0.000 0.967 217 D HN 0.149 nan 8.370 nan 0.000 0.464 218 V N 0.776 120.785 119.914 0.159 0.000 2.427 218 V HA -0.197 3.928 4.120 0.007 0.000 0.248 218 V C 2.622 178.890 176.094 0.289 0.000 1.051 218 V CA 1.661 64.113 62.300 0.254 0.000 1.048 218 V CB -0.490 31.473 31.823 0.233 0.000 0.666 218 V HN 0.175 nan 8.190 nan 0.000 0.456 219 S N -0.404 115.416 115.700 0.199 0.000 2.368 219 S HA -0.259 4.215 4.470 0.007 0.000 0.225 219 S C 2.227 176.925 174.600 0.163 0.000 1.030 219 S CA 1.986 60.292 58.200 0.177 0.000 0.999 219 S CB -0.296 62.973 63.200 0.115 0.000 0.844 219 S HN 0.555 nan 8.310 nan 0.000 0.459 220 R N -0.663 119.930 120.500 0.154 0.000 2.073 220 R HA -0.122 4.222 4.340 0.007 0.000 0.234 220 R C 2.160 178.553 176.300 0.155 0.000 1.134 220 R CA 1.914 58.093 56.100 0.132 0.000 0.952 220 R CB -0.678 29.696 30.300 0.123 0.000 0.850 220 R HN 0.532 nan 8.270 nan 0.000 0.433 221 F N 1.288 121.283 119.950 0.075 0.000 2.065 221 F HA -0.225 4.307 4.527 0.008 0.000 0.298 221 F C 1.783 177.623 175.800 0.066 0.000 1.112 221 F CA 1.699 59.739 58.000 0.067 0.000 1.212 221 F CB -0.392 38.664 39.000 0.094 0.000 0.975 221 F HN 0.015 nan 8.300 nan 0.000 0.476 222 L N 0.118 121.328 121.223 -0.023 0.000 2.093 222 L HA -0.211 4.133 4.340 0.007 0.000 0.208 222 L C 2.622 179.456 176.870 -0.060 0.000 1.085 222 L CA 1.612 56.386 54.840 -0.110 0.000 0.755 222 L CB -0.726 41.426 42.059 0.156 0.000 0.904 222 L HN 0.166 nan 8.230 nan 0.000 0.435 223 K N 0.335 120.741 120.400 0.011 0.000 2.057 223 K HA -0.261 4.063 4.320 0.007 0.000 0.207 223 K C 2.066 178.641 176.600 -0.042 0.000 1.049 223 K CA 1.705 58.000 56.287 0.013 0.000 0.931 223 K CB 0.003 32.523 32.500 0.033 0.000 0.714 223 K HN 0.266 nan 8.250 nan 0.000 0.440 224 E N 0.259 120.410 120.200 -0.083 0.000 2.051 224 E HA -0.210 4.145 4.350 0.007 0.000 0.192 224 E C 2.125 178.629 176.600 -0.161 0.000 0.991 224 E CA 1.036 57.370 56.400 -0.110 0.000 0.799 224 E CB 0.141 29.776 29.700 -0.110 0.000 0.748 224 E HN 0.196 nan 8.360 nan 0.000 0.449 225 R N -0.874 119.461 120.500 -0.275 0.000 2.073 225 R HA -0.048 4.296 4.340 0.007 0.000 0.229 225 R C 1.822 178.048 176.300 -0.123 0.000 1.120 225 R CA 1.827 57.765 56.100 -0.271 0.000 0.967 225 R CB 0.123 30.125 30.300 -0.496 0.000 0.862 225 R HN 0.354 nan 8.270 nan 0.000 0.436 226 T N -6.099 108.420 114.554 -0.058 0.000 3.186 226 T HA 0.217 4.571 4.350 0.007 0.000 0.292 226 T C 0.987 175.742 174.700 0.093 0.000 0.915 226 T CA 0.483 62.613 62.100 0.049 0.000 0.902 226 T CB 1.250 70.193 68.868 0.125 0.000 1.192 226 T HN 0.317 nan 8.240 nan 0.000 0.563 227 G N 1.177 110.005 108.800 0.047 0.000 2.179 227 G HA2 -0.232 3.732 3.960 0.007 0.000 0.260 227 G HA3 -0.232 3.732 3.960 0.007 0.000 0.260 227 G C -0.120 174.787 174.900 0.011 0.000 0.977 227 G CA -0.162 44.949 45.100 0.017 0.000 0.641 227 G HN 0.556 nan 8.290 nan 0.000 0.533 228 F N 2.443 122.393 119.950 0.001 0.000 2.518 228 F HA 0.500 5.035 4.527 0.013 0.000 0.359 228 F C 1.425 177.257 175.800 0.053 0.000 1.118 228 F CA 1.248 59.268 58.000 0.033 0.000 1.287 228 F CB 1.114 40.147 39.000 0.055 0.000 1.132 228 F HN 0.248 nan 8.300 nan 0.000 0.587 229 T N 1.796 116.448 114.554 0.164 0.000 2.907 229 T HA 0.746 5.100 4.350 0.007 0.000 0.290 229 T C -0.545 174.253 174.700 0.162 0.000 1.066 229 T CA -0.931 61.258 62.100 0.147 0.000 1.012 229 T CB 1.679 70.595 68.868 0.080 0.000 1.184 229 T HN 0.353 nan 8.240 nan 0.000 0.522 230 I N 0.681 121.306 120.570 0.091 0.000 2.525 230 I HA 0.593 4.767 4.170 0.007 0.000 0.301 230 I C 0.140 176.158 176.117 -0.165 0.000 0.992 230 I CA -1.060 60.232 61.300 -0.014 0.000 1.162 230 I CB 1.971 39.972 38.000 0.002 0.000 1.332 230 I HN 0.594 nan 8.210 nan 0.000 0.458 231 R N 7.224 127.536 120.500 -0.313 0.000 2.513 231 R HA 0.512 4.856 4.340 0.007 0.000 0.301 231 R C -2.785 173.275 176.300 -0.401 0.000 0.968 231 R CA -1.650 54.181 56.100 -0.449 0.000 0.872 231 R CB 2.112 32.170 30.300 -0.403 0.000 1.177 231 R HN 0.233 nan 8.270 nan 0.000 0.444 232 P HA 0.084 nan 4.420 nan 0.000 0.274 232 P C -1.154 176.095 177.300 -0.085 0.000 1.231 232 P CA -0.301 62.647 63.100 -0.254 0.000 0.790 232 P CB 1.584 33.134 31.700 -0.249 0.000 0.951 233 V N 1.475 121.387 119.914 -0.003 0.000 2.971 233 V HA 0.506 4.630 4.120 0.007 0.000 0.309 233 V C 0.829 176.999 176.094 0.125 0.000 1.130 233 V CA -0.475 61.877 62.300 0.085 0.000 0.964 233 V CB 1.965 33.865 31.823 0.128 0.000 1.029 233 V HN 0.598 nan 8.190 nan 0.000 0.427 234 A N 3.597 126.510 122.820 0.156 0.000 2.235 234 A HA 0.726 5.050 4.320 0.007 0.000 0.208 234 A C 0.949 178.716 177.584 0.307 0.000 1.172 234 A CA 1.043 53.211 52.037 0.218 0.000 0.786 234 A CB -0.820 18.270 19.000 0.151 0.000 0.804 234 A HN 2.018 nan 8.150 nan 0.000 0.479 235 G N -2.210 106.769 108.800 0.298 0.000 2.333 235 G HA2 0.281 4.246 3.960 0.007 0.000 0.288 235 G HA3 0.281 4.246 3.960 0.007 0.000 0.288 235 G C -1.080 173.988 174.900 0.280 0.000 1.286 235 G CA -0.609 44.706 45.100 0.358 0.000 0.865 235 G HN 0.280 nan 8.290 nan 0.000 0.506 236 Y N 0.666 121.076 120.300 0.185 0.000 2.713 236 Y HA 0.445 5.001 4.550 0.009 0.000 0.341 236 Y C 0.636 176.596 175.900 0.100 0.000 1.167 236 Y CA -0.131 58.046 58.100 0.129 0.000 1.503 236 Y CB 0.450 38.993 38.460 0.139 0.000 1.199 236 Y HN 0.550 nan 8.280 nan 0.000 0.525 237 L N 6.045 127.142 121.223 -0.210 0.000 2.371 237 L HA 0.234 4.579 4.340 0.007 0.000 0.272 237 L C 0.304 177.125 176.870 -0.082 0.000 1.124 237 L CA 0.094 54.881 54.840 -0.089 0.000 0.816 237 L CB 1.052 43.079 42.059 -0.053 0.000 1.129 237 L HN 0.717 nan 8.230 nan 0.000 0.448 238 S N 5.935 121.662 115.700 0.046 0.000 2.784 238 S HA 0.007 4.481 4.470 0.007 0.000 0.322 238 S C -1.530 173.120 174.600 0.083 0.000 1.234 238 S CA -0.415 57.839 58.200 0.089 0.000 1.064 238 S CB 0.203 63.452 63.200 0.081 0.000 0.787 238 S HN 0.649 nan 8.310 nan 0.000 0.506 239 P HA -0.158 nan 4.420 nan 0.000 0.216 239 P C 1.612 178.991 177.300 0.132 0.000 1.153 239 P CA 1.136 64.311 63.100 0.125 0.000 0.858 239 P CB 0.012 31.807 31.700 0.158 0.000 0.789 240 R N 0.047 120.620 120.500 0.121 0.000 2.083 240 R HA -0.177 4.167 4.340 0.007 0.000 0.237 240 R C 1.494 177.868 176.300 0.123 0.000 1.137 240 R CA 2.120 58.291 56.100 0.118 0.000 0.951 240 R CB -0.690 29.688 30.300 0.130 0.000 0.851 240 R HN 0.120 nan 8.270 nan 0.000 0.434 241 D N -0.359 120.108 120.400 0.113 0.000 2.183 241 D HA -0.152 4.492 4.640 0.007 0.000 0.203 241 D C 1.557 177.876 176.300 0.032 0.000 0.969 241 D CA 0.845 54.893 54.000 0.080 0.000 0.842 241 D CB -0.331 40.482 40.800 0.022 0.000 0.957 241 D HN 0.207 nan 8.370 nan 0.000 0.484 242 F N 1.372 121.266 119.950 -0.092 0.000 2.113 242 F HA -0.081 4.452 4.527 0.011 0.000 0.297 242 F C 2.140 177.942 175.800 0.004 0.000 1.103 242 F CA 1.070 59.030 58.000 -0.066 0.000 1.248 242 F CB -0.207 38.734 39.000 -0.099 0.000 0.999 242 F HN -0.144 nan 8.300 nan 0.000 0.475 243 L N -0.262 120.995 121.223 0.056 0.000 2.046 243 L HA -0.208 4.136 4.340 0.007 0.000 0.208 243 L C 2.787 179.631 176.870 -0.044 0.000 1.077 243 L CA 1.119 55.919 54.840 -0.066 0.000 0.747 243 L CB -1.289 40.741 42.059 -0.048 0.000 0.896 243 L HN 0.227 nan 8.230 nan 0.000 0.432 244 A N 0.575 123.421 122.820 0.043 0.000 1.908 244 A HA -0.181 4.143 4.320 0.007 0.000 0.218 244 A C 2.425 180.123 177.584 0.191 0.000 1.181 244 A CA 1.898 54.011 52.037 0.126 0.000 0.627 244 A CB -1.357 17.771 19.000 0.213 0.000 0.818 244 A HN 0.457 nan 8.150 nan 0.000 0.445 245 G N 0.026 108.918 108.800 0.153 0.000 2.476 245 G HA2 -0.236 3.728 3.960 0.007 0.000 0.218 245 G HA3 -0.236 3.728 3.960 0.007 0.000 0.218 245 G C 1.502 176.429 174.900 0.044 0.000 1.164 245 G CA 1.132 46.342 45.100 0.183 0.000 0.768 245 G HN 0.478 nan 8.290 nan 0.000 0.560 246 L N 0.736 121.916 121.223 -0.072 0.000 2.187 246 L HA -0.083 4.262 4.340 0.007 0.000 0.213 246 L C 3.318 180.057 176.870 -0.220 0.000 1.100 246 L CA 0.809 55.607 54.840 -0.070 0.000 0.765 246 L CB -0.424 41.615 42.059 -0.032 0.000 0.904 246 L HN 0.314 nan 8.230 nan 0.000 0.437 247 A N -0.158 122.506 122.820 -0.260 0.000 2.019 247 A HA -0.127 4.198 4.320 0.007 0.000 0.219 247 A C 1.646 178.611 177.584 -1.032 0.000 1.164 247 A CA 1.241 52.946 52.037 -0.553 0.000 0.644 247 A CB -0.578 18.096 19.000 -0.543 0.000 0.805 247 A HN 0.407 nan 8.150 nan 0.000 0.449 248 F N -0.721 118.887 119.950 -0.570 0.000 2.660 248 F HA 0.284 4.813 4.527 0.005 0.000 0.302 248 F C 0.785 176.187 175.800 -0.664 0.000 1.103 248 F CA -0.172 57.400 58.000 -0.713 0.000 1.340 248 F CB -0.071 38.736 39.000 -0.322 0.000 1.048 248 F HN 0.086 nan 8.300 nan 0.000 0.551 249 R N 0.198 120.274 120.500 -0.706 0.000 3.322 249 R HA -0.147 4.198 4.340 0.007 0.000 0.253 249 R C -1.132 174.584 176.300 -0.973 0.000 0.987 249 R CA 0.101 55.378 56.100 -1.372 0.000 0.666 249 R CB -2.287 27.241 30.300 -1.286 0.000 1.072 249 R HN 0.086 nan 8.270 nan 0.000 0.447 250 V N 1.914 121.584 119.914 -0.407 0.000 2.409 250 V HA 0.357 4.481 4.120 0.007 0.000 0.291 250 V C -0.204 175.926 176.094 0.060 0.000 1.020 250 V CA -0.688 61.532 62.300 -0.134 0.000 0.848 250 V CB 1.401 33.125 31.823 -0.164 0.000 0.990 250 V HN 0.217 nan 8.190 nan 0.000 0.430 251 F N 5.233 125.213 119.950 0.050 0.000 2.361 251 F HA 0.565 5.095 4.527 0.005 0.000 0.364 251 F C 0.277 176.034 175.800 -0.072 0.000 1.120 251 F CA -1.046 56.971 58.000 0.030 0.000 1.102 251 F CB 0.368 39.477 39.000 0.181 0.000 1.183 251 F HN 0.587 nan 8.300 nan 0.000 0.476 252 H N 4.918 123.826 119.070 -0.271 0.000 2.899 252 H HA 0.341 4.903 4.556 0.010 0.000 0.303 252 H C -0.368 174.632 175.328 -0.547 0.000 1.042 252 H CA 0.409 56.294 56.048 -0.271 0.000 1.479 252 H CB 0.329 30.091 29.762 0.001 0.000 1.493 252 H HN 0.626 nan 8.280 nan 0.000 0.534 253 C N 3.055 122.095 119.300 -0.434 0.000 2.455 253 C HA 0.374 4.838 4.460 0.007 0.000 0.320 253 C C 0.513 175.383 174.990 -0.199 0.000 1.226 253 C CA -0.977 57.775 59.018 -0.442 0.000 1.569 253 C CB 0.898 28.364 27.740 -0.456 0.000 2.200 253 C HN 0.960 nan 8.230 nan 0.000 0.491 254 T N 0.681 115.130 114.554 -0.176 0.000 2.868 254 T HA 0.267 4.622 4.350 0.007 0.000 0.292 254 T C 0.283 174.817 174.700 -0.278 0.000 1.028 254 T CA -0.007 61.933 62.100 -0.267 0.000 1.059 254 T CB 1.098 69.635 68.868 -0.552 0.000 0.991 254 T HN 0.794 nan 8.240 nan 0.000 0.531 255 Q N -0.305 119.333 119.800 -0.269 0.000 2.245 255 Q HA 0.175 4.519 4.340 0.007 0.000 0.250 255 Q C -0.416 175.427 176.000 -0.262 0.000 0.830 255 Q CA -0.366 55.385 55.803 -0.086 0.000 0.950 255 Q CB 0.481 29.307 28.738 0.147 0.000 1.124 255 Q HN 0.884 nan 8.270 nan 0.000 0.502 256 Y N -1.144 118.856 120.300 -0.499 0.000 2.330 256 Y HA 0.442 4.997 4.550 0.008 0.000 0.341 256 Y C 0.046 175.755 175.900 -0.317 0.000 1.278 256 Y CA -1.071 56.419 58.100 -1.016 0.000 1.453 256 Y CB 0.259 38.266 38.460 -0.755 0.000 1.342 256 Y HN -0.362 nan 8.280 nan 0.000 0.590 257 V N 3.289 123.211 119.914 0.013 0.000 2.581 257 V HA 0.390 4.514 4.120 0.007 0.000 0.303 257 V C 0.125 176.420 176.094 0.335 0.000 1.041 257 V CA -1.435 60.950 62.300 0.142 0.000 0.907 257 V CB 1.451 33.338 31.823 0.108 0.000 0.994 257 V HN 0.942 nan 8.190 nan 0.000 0.442 258 R N 3.000 123.660 120.500 0.266 0.000 2.861 258 R HA 0.097 4.442 4.340 0.007 0.000 0.268 258 R C 0.318 176.699 176.300 0.136 0.000 1.027 258 R CA -0.469 55.770 56.100 0.232 0.000 1.163 258 R CB 0.281 30.656 30.300 0.124 0.000 1.060 258 R HN 0.828 nan 8.270 nan 0.000 0.483 259 H N 1.119 120.058 119.070 -0.218 0.000 3.034 259 H HA -0.069 4.492 4.556 0.007 0.000 0.324 259 H C 0.802 176.058 175.328 -0.119 0.000 1.015 259 H CA 1.068 56.863 56.048 -0.423 0.000 1.429 259 H CB 1.009 30.423 29.762 -0.580 0.000 1.429 259 H HN 0.823 nan 8.280 nan 0.000 0.585 260 S N 1.969 117.549 115.700 -0.200 0.000 2.447 260 S HA -0.181 4.293 4.470 0.007 0.000 0.233 260 S C 2.077 176.723 174.600 0.076 0.000 1.006 260 S CA 0.893 59.080 58.200 -0.021 0.000 0.957 260 S CB -0.233 62.936 63.200 -0.051 0.000 0.773 260 S HN 0.626 nan 8.310 nan 0.000 0.507 261 S N 0.193 116.040 115.700 0.244 0.000 2.522 261 S HA 0.065 4.539 4.470 0.007 0.000 0.227 261 S C 0.353 174.963 174.600 0.018 0.000 0.986 261 S CA 0.461 58.735 58.200 0.124 0.000 0.929 261 S CB -0.224 63.036 63.200 0.100 0.000 0.769 261 S HN 0.438 nan 8.310 nan 0.000 0.529 262 D N 1.209 121.631 120.400 0.036 0.000 2.468 262 D HA 0.391 5.035 4.640 0.007 0.000 0.272 262 D C -2.389 173.964 176.300 0.088 0.000 1.221 262 D CA -2.084 51.934 54.000 0.029 0.000 0.860 262 D CB 1.552 42.336 40.800 -0.027 0.000 1.190 262 D HN 0.014 nan 8.370 nan 0.000 0.509 263 P HA -0.073 nan 4.420 nan 0.000 0.220 263 P C 1.639 178.976 177.300 0.062 0.000 1.148 263 P CA 0.233 63.363 63.100 0.050 0.000 0.803 263 P CB 0.601 32.310 31.700 0.016 0.000 0.782 264 L N -2.826 118.450 121.223 0.088 0.000 2.083 264 L HA -0.004 4.340 4.340 0.007 0.000 0.209 264 L C 0.927 177.934 176.870 0.227 0.000 1.083 264 L CA 1.406 56.320 54.840 0.123 0.000 0.752 264 L CB -0.992 41.144 42.059 0.128 0.000 0.899 264 L HN 0.040 nan 8.230 nan 0.000 0.433 265 Y N -2.117 118.255 120.300 0.120 0.000 2.474 265 Y HA 0.441 4.996 4.550 0.008 0.000 0.326 265 Y C -0.740 175.224 175.900 0.107 0.000 1.160 265 Y CA -1.077 57.110 58.100 0.144 0.000 1.056 265 Y CB 1.369 39.970 38.460 0.234 0.000 1.330 265 Y HN -0.237 nan 8.280 nan 0.000 0.447 266 T N 6.800 120.832 114.554 -0.870 0.000 2.912 266 T HA 0.451 4.806 4.350 0.007 0.000 0.299 266 T C -2.625 171.429 174.700 -1.076 0.000 1.052 266 T CA -2.035 59.584 62.100 -0.801 0.000 0.996 266 T CB 1.906 70.578 68.868 -0.327 0.000 1.070 266 T HN 0.532 nan 8.240 nan 0.000 0.465 267 P HA 0.188 nan 4.420 nan 0.000 0.255 267 P C -0.246 176.945 177.300 -0.182 0.000 1.248 267 P CA 0.147 62.952 63.100 -0.491 0.000 0.807 267 P CB 0.138 31.448 31.700 -0.651 0.000 1.150 268 E N 0.225 120.352 120.200 -0.123 0.000 2.343 268 E HA 0.541 4.895 4.350 0.007 0.000 0.270 268 E C -2.925 173.754 176.600 0.132 0.000 0.895 268 E CA -3.093 53.398 56.400 0.153 0.000 0.767 268 E CB 1.216 31.145 29.700 0.381 0.000 1.248 268 E HN -0.170 nan 8.360 nan 0.000 0.440 269 P HA 0.006 nan 4.420 nan 0.000 0.266 269 P C -0.990 176.387 177.300 0.128 0.000 1.195 269 P CA 0.306 63.466 63.100 0.099 0.000 0.768 269 P CB 0.628 32.414 31.700 0.144 0.000 0.838 270 D N 0.069 120.511 120.400 0.070 0.000 2.727 270 D HA 0.134 4.778 4.640 0.007 0.000 0.264 270 D C 0.806 177.054 176.300 -0.087 0.000 1.101 270 D CA -0.528 53.383 54.000 -0.148 0.000 1.122 270 D CB 0.052 40.889 40.800 0.061 0.000 1.390 270 D HN 0.179 nan 8.370 nan 0.000 0.606 271 T N -0.778 113.681 114.554 -0.157 0.000 2.915 271 T HA -0.072 4.283 4.350 0.007 0.000 0.269 271 T C 1.743 176.501 174.700 0.098 0.000 1.071 271 T CA 1.341 63.406 62.100 -0.059 0.000 1.132 271 T CB -0.555 68.251 68.868 -0.104 0.000 0.878 271 T HN 0.516 nan 8.240 nan 0.000 0.479 272 C N 0.544 119.952 119.300 0.180 0.000 2.429 272 C HA -0.042 4.422 4.460 0.007 0.000 0.277 272 C C 2.419 177.588 174.990 0.299 0.000 1.262 272 C CA 1.060 60.283 59.018 0.341 0.000 1.733 272 C CB -1.527 26.391 27.740 0.297 0.000 2.010 272 C HN 0.752 nan 8.230 nan 0.000 0.483 273 H N 1.743 120.913 119.070 0.166 0.000 2.319 273 H HA -0.128 4.433 4.556 0.007 0.000 0.299 273 H C 2.171 177.683 175.328 0.308 0.000 1.092 273 H CA 2.211 58.365 56.048 0.176 0.000 1.302 273 H CB -0.138 29.705 29.762 0.135 0.000 1.373 273 H HN 0.449 nan 8.280 nan 0.000 0.497 274 E N 0.558 120.887 120.200 0.216 0.000 2.031 274 E HA -0.149 4.205 4.350 0.007 0.000 0.193 274 E C 2.667 179.482 176.600 0.359 0.000 0.994 274 E CA 1.196 57.822 56.400 0.377 0.000 0.800 274 E CB -0.554 29.324 29.700 0.296 0.000 0.752 274 E HN 0.526 nan 8.360 nan 0.000 0.447 275 L N 0.141 121.548 121.223 0.306 0.000 2.093 275 L HA -0.095 4.250 4.340 0.007 0.000 0.208 275 L C 2.537 179.694 176.870 0.479 0.000 1.085 275 L CA 0.788 55.854 54.840 0.377 0.000 0.755 275 L CB -0.231 41.968 42.059 0.234 0.000 0.904 275 L HN 0.054 nan 8.230 nan 0.000 0.435 276 L N -1.630 119.832 121.223 0.399 0.000 2.357 276 L HA 0.136 4.480 4.340 0.007 0.000 0.211 276 L C 2.493 179.487 176.870 0.206 0.000 1.075 276 L CA 0.672 55.735 54.840 0.371 0.000 0.830 276 L CB -0.551 41.738 42.059 0.384 0.000 0.996 276 L HN 0.182 nan 8.230 nan 0.000 0.467 277 G N -1.434 107.372 108.800 0.011 0.000 2.426 277 G HA2 -0.133 3.831 3.960 0.007 0.000 0.214 277 G HA3 -0.133 3.831 3.960 0.007 0.000 0.214 277 G C 1.406 176.107 174.900 -0.331 0.000 1.156 277 G CA 0.271 45.218 45.100 -0.256 0.000 0.802 277 G HN 0.294 nan 8.290 nan 0.000 0.534 278 H N -0.892 118.098 119.070 -0.134 0.000 2.481 278 H HA 0.160 4.721 4.556 0.008 0.000 0.291 278 H C 2.808 178.018 175.328 -0.197 0.000 1.009 278 H CA 0.542 56.451 56.048 -0.231 0.000 1.282 278 H CB 0.158 29.642 29.762 -0.462 0.000 1.457 278 H HN 0.102 nan 8.280 nan 0.000 0.525 279 V N 2.243 122.203 119.914 0.078 0.000 2.324 279 V HA -0.187 3.937 4.120 0.007 0.000 0.250 279 V C -0.649 175.434 176.094 -0.019 0.000 1.060 279 V CA 2.094 64.446 62.300 0.087 0.000 1.042 279 V CB -1.370 30.604 31.823 0.251 0.000 0.650 279 V HN 0.306 nan 8.190 nan 0.000 0.450 280 P HA -0.135 nan 4.420 nan 0.000 0.215 280 P C 1.818 178.955 177.300 -0.272 0.000 1.153 280 P CA 1.505 64.429 63.100 -0.293 0.000 0.853 280 P CB -0.025 31.265 31.700 -0.683 0.000 0.788 281 L N -1.999 119.042 121.223 -0.303 0.000 2.307 281 L HA 0.012 4.356 4.340 0.007 0.000 0.211 281 L C 2.318 179.077 176.870 -0.185 0.000 1.099 281 L CA 0.523 55.103 54.840 -0.434 0.000 0.816 281 L CB -0.641 40.836 42.059 -0.969 0.000 0.952 281 L HN -0.081 nan 8.230 nan 0.000 0.455 282 L N -0.051 121.094 121.223 -0.130 0.000 2.191 282 L HA -0.150 4.194 4.340 0.007 0.000 0.212 282 L C 2.599 179.422 176.870 -0.078 0.000 1.103 282 L CA 0.866 55.614 54.840 -0.153 0.000 0.769 282 L CB -0.508 41.340 42.059 -0.352 0.000 0.908 282 L HN 0.251 nan 8.230 nan 0.000 0.438 283 A N -0.793 122.001 122.820 -0.043 0.000 2.209 283 A HA -0.096 4.228 4.320 0.007 0.000 0.212 283 A C 0.930 178.492 177.584 -0.037 0.000 1.158 283 A CA 0.382 52.393 52.037 -0.044 0.000 0.742 283 A CB -0.273 18.761 19.000 0.056 0.000 0.790 283 A HN 0.258 nan 8.150 nan 0.000 0.472 284 E N -0.012 120.191 120.200 0.004 0.000 2.115 284 E HA 0.372 4.726 4.350 0.007 0.000 0.282 284 E C -1.962 174.702 176.600 0.108 0.000 0.987 284 E CA -2.627 53.800 56.400 0.044 0.000 0.797 284 E CB 1.114 30.844 29.700 0.051 0.000 1.086 284 E HN 0.014 nan 8.360 nan 0.000 0.397 285 P HA -0.275 nan 4.420 nan 0.000 0.217 285 P C 1.106 178.480 177.300 0.124 0.000 1.158 285 P CA 2.110 65.262 63.100 0.087 0.000 0.887 285 P CB 0.114 31.845 31.700 0.051 0.000 0.792 286 S N -2.058 113.720 115.700 0.130 0.000 2.402 286 S HA -0.167 4.307 4.470 0.007 0.000 0.229 286 S C 1.943 176.664 174.600 0.203 0.000 1.021 286 S CA 0.799 59.083 58.200 0.140 0.000 0.974 286 S CB -1.643 61.628 63.200 0.118 0.000 0.800 286 S HN 0.043 nan 8.310 nan 0.000 0.484 287 F N 2.615 122.634 119.950 0.115 0.000 2.163 287 F HA 0.275 4.805 4.527 0.006 0.000 0.297 287 F C 2.557 178.473 175.800 0.194 0.000 1.094 287 F CA 0.647 58.751 58.000 0.172 0.000 1.290 287 F CB -0.722 38.364 39.000 0.144 0.000 1.017 287 F HN 0.289 nan 8.300 nan 0.000 0.483 288 A N -0.185 122.779 122.820 0.240 0.000 1.933 288 A HA -0.261 4.063 4.320 0.007 0.000 0.218 288 A C 2.057 179.778 177.584 0.229 0.000 1.175 288 A CA 1.849 54.012 52.037 0.210 0.000 0.628 288 A CB -0.925 18.245 19.000 0.285 0.000 0.814 288 A HN 0.527 nan 8.150 nan 0.000 0.444 289 Q N -0.932 118.961 119.800 0.155 0.000 2.046 289 Q HA -0.165 4.179 4.340 0.007 0.000 0.200 289 Q C 1.739 177.776 176.000 0.061 0.000 0.975 289 Q CA 2.145 58.009 55.803 0.100 0.000 0.836 289 Q CB -0.627 28.165 28.738 0.091 0.000 0.896 289 Q HN 0.599 nan 8.270 nan 0.000 0.428 290 F N 0.541 120.429 119.950 -0.103 0.000 2.091 290 F HA -0.248 4.283 4.527 0.008 0.000 0.299 290 F C 2.080 177.775 175.800 -0.176 0.000 1.103 290 F CA 2.079 59.972 58.000 -0.178 0.000 1.228 290 F CB -0.794 38.017 39.000 -0.316 0.000 0.984 290 F HN 0.082 nan 8.300 nan 0.000 0.477 291 S N -0.105 115.357 115.700 -0.397 0.000 2.359 291 S HA -0.331 4.143 4.470 0.007 0.000 0.224 291 S C 2.006 176.508 174.600 -0.162 0.000 1.035 291 S CA 1.616 59.623 58.200 -0.322 0.000 1.018 291 S CB -0.618 62.534 63.200 -0.081 0.000 0.876 291 S HN 0.677 nan 8.310 nan 0.000 0.448 292 Q N 0.868 120.633 119.800 -0.059 0.000 2.119 292 Q HA -0.148 4.196 4.340 0.007 0.000 0.201 292 Q C 2.156 178.044 176.000 -0.187 0.000 0.972 292 Q CA 1.483 57.207 55.803 -0.131 0.000 0.847 292 Q CB -0.167 28.482 28.738 -0.149 0.000 0.903 292 Q HN 0.683 nan 8.270 nan 0.000 0.433 293 E N 0.004 120.098 120.200 -0.177 0.000 2.058 293 E HA -0.217 4.137 4.350 0.007 0.000 0.194 293 E C 1.875 178.356 176.600 -0.198 0.000 0.997 293 E CA 1.407 57.709 56.400 -0.163 0.000 0.801 293 E CB -0.034 29.599 29.700 -0.112 0.000 0.746 293 E HN 0.396 nan 8.360 nan 0.000 0.450 294 I N 1.156 121.547 120.570 -0.298 0.000 2.179 294 I HA -0.157 4.017 4.170 0.007 0.000 0.242 294 I C 2.614 178.635 176.117 -0.161 0.000 1.088 294 I CA 1.573 62.733 61.300 -0.233 0.000 1.357 294 I CB -1.850 35.967 38.000 -0.305 0.000 1.051 294 I HN 0.302 nan 8.210 nan 0.000 0.409 295 G N 1.045 109.741 108.800 -0.175 0.000 2.476 295 G HA2 -0.227 3.737 3.960 0.007 0.000 0.218 295 G HA3 -0.227 3.737 3.960 0.007 0.000 0.218 295 G C 1.868 176.665 174.900 -0.172 0.000 1.164 295 G CA 0.595 45.600 45.100 -0.158 0.000 0.768 295 G HN 0.336 nan 8.290 nan 0.000 0.560 296 L N 0.674 121.777 121.223 -0.200 0.000 2.083 296 L HA -0.047 4.297 4.340 0.007 0.000 0.209 296 L C 3.348 180.115 176.870 -0.172 0.000 1.083 296 L CA 0.965 55.688 54.840 -0.195 0.000 0.752 296 L CB -0.307 41.647 42.059 -0.174 0.000 0.899 296 L HN 0.307 nan 8.230 nan 0.000 0.433 297 A N -0.396 122.331 122.820 -0.156 0.000 2.067 297 A HA -0.174 4.150 4.320 0.007 0.000 0.219 297 A C 2.476 179.959 177.584 -0.168 0.000 1.158 297 A CA 1.694 53.635 52.037 -0.160 0.000 0.661 297 A CB -0.482 18.440 19.000 -0.130 0.000 0.801 297 A HN 0.524 nan 8.150 nan 0.000 0.452 298 S N -1.100 114.518 115.700 -0.137 0.000 2.446 298 S HA 0.146 4.620 4.470 0.007 0.000 0.225 298 S C 0.523 175.045 174.600 -0.130 0.000 1.016 298 S CA -0.180 57.958 58.200 -0.104 0.000 0.943 298 S CB -0.437 62.731 63.200 -0.054 0.000 0.786 298 S HN 0.142 nan 8.310 nan 0.000 0.508 299 L N 3.219 124.330 121.223 -0.186 0.000 2.615 299 L HA 0.334 4.679 4.340 0.007 0.000 0.271 299 L C 1.589 178.203 176.870 -0.427 0.000 1.183 299 L CA 1.303 55.975 54.840 -0.280 0.000 0.933 299 L CB -0.745 41.103 42.059 -0.351 0.000 1.199 299 L HN 0.610 nan 8.230 nan 0.000 0.487 300 G N 2.981 111.626 108.800 -0.259 0.000 2.168 300 G HA2 -0.236 3.728 3.960 0.007 0.000 0.257 300 G HA3 -0.236 3.728 3.960 0.007 0.000 0.257 300 G C 0.590 175.490 174.900 0.001 0.000 0.997 300 G CA 0.397 45.477 45.100 -0.033 0.000 0.708 300 G HN 1.057 nan 8.290 nan 0.000 0.520 301 A N 0.046 122.815 122.820 -0.085 0.000 2.332 301 A HA 0.784 5.108 4.320 0.007 0.000 0.258 301 A C 1.203 178.787 177.584 0.000 0.000 1.087 301 A CA 0.848 52.832 52.037 -0.088 0.000 0.802 301 A CB 0.366 19.294 19.000 -0.120 0.000 1.042 301 A HN 2.015 nan 8.150 nan 0.000 0.489 302 S N 0.375 116.075 115.700 -0.001 0.000 2.580 302 S HA 0.041 4.516 4.470 0.007 0.000 0.266 302 S C 0.333 174.961 174.600 0.046 0.000 1.354 302 S CA 0.349 58.569 58.200 0.034 0.000 1.008 302 S CB 0.382 63.596 63.200 0.023 0.000 0.898 302 S HN 0.602 nan 8.310 nan 0.000 0.555 303 D N 0.739 121.175 120.400 0.060 0.000 2.123 303 D HA -0.083 4.561 4.640 0.007 0.000 0.196 303 D C 1.890 178.228 176.300 0.063 0.000 0.992 303 D CA 1.224 55.265 54.000 0.067 0.000 0.833 303 D CB -0.205 40.636 40.800 0.068 0.000 0.954 303 D HN 0.620 nan 8.370 nan 0.000 0.455 304 E N 0.342 120.574 120.200 0.053 0.000 2.106 304 E HA -0.065 4.289 4.350 0.007 0.000 0.192 304 E C 2.025 178.661 176.600 0.059 0.000 0.984 304 E CA 0.738 57.171 56.400 0.056 0.000 0.806 304 E CB -0.172 29.556 29.700 0.045 0.000 0.750 304 E HN 0.210 nan 8.360 nan 0.000 0.458 305 A N 0.707 123.547 122.820 0.035 0.000 1.873 305 A HA -0.120 4.205 4.320 0.007 0.000 0.215 305 A C 2.588 180.199 177.584 0.046 0.000 1.186 305 A CA 1.386 53.431 52.037 0.014 0.000 0.616 305 A CB -0.652 18.323 19.000 -0.042 0.000 0.823 305 A HN 0.136 nan 8.150 nan 0.000 0.442 306 V N 0.721 120.665 119.914 0.050 0.000 2.343 306 V HA -0.296 3.828 4.120 0.007 0.000 0.247 306 V C 2.808 178.974 176.094 0.120 0.000 1.051 306 V CA 2.209 64.554 62.300 0.075 0.000 1.036 306 V CB -0.799 31.068 31.823 0.072 0.000 0.654 306 V HN 0.765 nan 8.190 nan 0.000 0.451 307 Q N 0.745 120.614 119.800 0.115 0.000 2.096 307 Q HA -0.264 4.080 4.340 0.007 0.000 0.204 307 Q C 2.235 178.338 176.000 0.171 0.000 0.982 307 Q CA 2.000 57.881 55.803 0.130 0.000 0.850 307 Q CB -0.161 28.640 28.738 0.103 0.000 0.901 307 Q HN 0.632 nan 8.270 nan 0.000 0.422 308 K N 0.106 120.620 120.400 0.189 0.000 2.025 308 K HA -0.137 4.188 4.320 0.007 0.000 0.207 308 K C 2.280 179.117 176.600 0.394 0.000 1.049 308 K CA 1.103 57.555 56.287 0.276 0.000 0.933 308 K CB -0.238 32.459 32.500 0.328 0.000 0.714 308 K HN 0.133 nan 8.250 nan 0.000 0.438 309 L N 1.354 122.800 121.223 0.372 0.000 2.017 309 L HA -0.137 4.208 4.340 0.007 0.000 0.208 309 L C 2.222 179.315 176.870 0.371 0.000 1.073 309 L CA 1.843 56.930 54.840 0.412 0.000 0.745 309 L CB -0.740 41.452 42.059 0.223 0.000 0.894 309 L HN 0.136 nan 8.230 nan 0.000 0.432 310 A N -1.793 121.200 122.820 0.288 0.000 1.933 310 A HA -0.202 4.122 4.320 0.007 0.000 0.218 310 A C 2.260 180.081 177.584 0.396 0.000 1.175 310 A CA 2.249 54.470 52.037 0.307 0.000 0.628 310 A CB -1.169 17.963 19.000 0.220 0.000 0.814 310 A HN 0.517 nan 8.150 nan 0.000 0.444 311 T N -0.893 113.863 114.554 0.336 0.000 2.746 311 T HA -0.176 4.179 4.350 0.007 0.000 0.267 311 T C 1.911 176.911 174.700 0.500 0.000 1.039 311 T CA 1.575 63.896 62.100 0.368 0.000 1.142 311 T CB -0.617 68.419 68.868 0.280 0.000 0.866 311 T HN 0.584 nan 8.240 nan 0.000 0.444 312 C N 0.330 119.880 119.300 0.416 0.000 2.453 312 C HA -0.021 4.443 4.460 0.007 0.000 0.277 312 C C 2.345 177.587 174.990 0.420 0.000 1.262 312 C CA 0.043 59.312 59.018 0.419 0.000 1.718 312 C CB -1.259 26.677 27.740 0.327 0.000 2.031 312 C HN 0.635 nan 8.230 nan 0.000 0.480 313 Y N 0.498 120.997 120.300 0.331 0.000 2.114 313 Y HA -0.319 4.236 4.550 0.007 0.000 0.282 313 Y C 2.292 178.381 175.900 0.315 0.000 1.165 313 Y CA 2.246 60.529 58.100 0.306 0.000 1.148 313 Y CB -0.635 38.001 38.460 0.293 0.000 0.972 313 Y HN 0.360 nan 8.280 nan 0.000 0.504 314 F N -0.555 119.607 119.950 0.352 0.000 2.095 314 F HA -0.252 4.279 4.527 0.007 0.000 0.298 314 F C 1.488 177.311 175.800 0.037 0.000 1.104 314 F CA 1.722 59.829 58.000 0.179 0.000 1.232 314 F CB -0.555 38.485 39.000 0.067 0.000 0.987 314 F HN 0.005 nan 8.300 nan 0.000 0.475 315 F N 0.069 120.309 119.950 0.483 0.000 2.804 315 F HA 0.054 4.586 4.527 0.008 0.000 0.303 315 F C 1.891 177.735 175.800 0.073 0.000 1.154 315 F CA 0.855 59.073 58.000 0.364 0.000 1.401 315 F CB -0.686 38.575 39.000 0.436 0.000 1.106 315 F HN 0.072 nan 8.300 nan 0.000 0.568 316 T N -4.494 110.087 114.554 0.044 0.000 3.478 316 T HA 0.005 4.360 4.350 0.007 0.000 0.223 316 T C 1.791 176.413 174.700 -0.131 0.000 0.958 316 T CA 0.761 62.813 62.100 -0.080 0.000 1.324 316 T CB -0.912 67.874 68.868 -0.136 0.000 1.262 316 T HN -0.053 nan 8.240 nan 0.000 0.379 317 V N 1.548 121.383 119.914 -0.131 0.000 2.759 317 V HA 0.006 4.130 4.120 0.007 0.000 0.256 317 V C 2.018 177.928 176.094 -0.307 0.000 1.080 317 V CA 1.775 63.996 62.300 -0.133 0.000 1.101 317 V CB -0.738 31.002 31.823 -0.138 0.000 0.698 317 V HN 0.455 nan 8.190 nan 0.000 0.477 318 E N -0.125 119.841 120.200 -0.390 0.000 2.127 318 E HA 0.118 4.472 4.350 0.007 0.000 0.191 318 E C 1.042 177.044 176.600 -0.997 0.000 0.964 318 E CA 1.030 57.064 56.400 -0.611 0.000 0.832 318 E CB 0.072 29.403 29.700 -0.615 0.000 0.790 318 E HN 0.757 nan 8.360 nan 0.000 0.465 319 F N 0.341 120.067 119.950 -0.373 0.000 2.815 319 F HA 0.343 4.875 4.527 0.008 0.000 0.335 319 F C 0.883 176.588 175.800 -0.158 0.000 1.179 319 F CA -0.523 57.350 58.000 -0.210 0.000 1.204 319 F CB 1.145 40.098 39.000 -0.077 0.000 1.050 319 F HN -0.166 nan 8.300 nan 0.000 0.510 320 G N 1.373 109.928 108.800 -0.408 0.000 2.444 320 G HA2 0.572 4.537 3.960 0.007 0.000 0.268 320 G HA3 0.572 4.537 3.960 0.007 0.000 0.268 320 G C -0.640 173.895 174.900 -0.609 0.000 1.203 320 G CA -0.243 44.515 45.100 -0.570 0.000 0.835 320 G HN 0.123 nan 8.290 nan 0.000 0.543 321 L N 0.388 121.549 121.223 -0.102 0.000 2.330 321 L HA 0.675 5.019 4.340 0.007 0.000 0.271 321 L C 0.172 177.227 176.870 0.309 0.000 1.013 321 L CA -0.959 53.916 54.840 0.059 0.000 0.816 321 L CB 2.127 44.203 42.059 0.029 0.000 1.287 321 L HN 0.764 nan 8.230 nan 0.000 0.435 322 C N -0.688 118.780 119.300 0.280 0.000 2.888 322 C HA 0.575 5.039 4.460 0.007 0.000 0.308 322 C C -0.483 174.578 174.990 0.118 0.000 1.213 322 C CA -1.426 57.729 59.018 0.229 0.000 1.461 322 C CB 1.465 29.352 27.740 0.244 0.000 1.934 322 C HN 0.805 nan 8.230 nan 0.000 0.474 323 K N 1.133 121.586 120.400 0.088 0.000 2.237 323 K HA 0.490 4.815 4.320 0.007 0.000 0.270 323 K C -0.455 176.167 176.600 0.037 0.000 1.015 323 K CA 0.145 56.462 56.287 0.049 0.000 0.949 323 K CB 0.748 33.273 32.500 0.042 0.000 0.976 323 K HN 0.810 nan 8.250 nan 0.000 0.472 324 Q N 2.098 121.907 119.800 0.015 0.000 2.334 324 Q HA 0.063 4.407 4.340 0.007 0.000 0.249 324 Q C -1.418 174.578 176.000 -0.006 0.000 0.909 324 Q CA -0.154 55.651 55.803 0.003 0.000 0.823 324 Q CB 1.061 29.793 28.738 -0.010 0.000 1.353 324 Q HN 0.651 nan 8.270 nan 0.000 0.433 325 E N 2.429 122.627 120.200 -0.003 0.000 2.228 325 E HA -0.306 4.048 4.350 0.007 0.000 0.213 325 E C 0.618 177.213 176.600 -0.008 0.000 1.282 325 E CA 0.962 57.358 56.400 -0.006 0.000 0.707 325 E CB -1.382 28.311 29.700 -0.011 0.000 1.150 325 E HN 1.126 nan 8.360 nan 0.000 0.362 326 G N -1.064 107.735 108.800 -0.003 0.000 2.184 326 G HA2 -0.356 3.608 3.960 0.007 0.000 0.264 326 G HA3 -0.356 3.608 3.960 0.007 0.000 0.264 326 G C 0.167 175.061 174.900 -0.010 0.000 0.975 326 G CA 0.713 45.811 45.100 -0.004 0.000 0.642 326 G HN 0.272 nan 8.290 nan 0.000 0.536 327 Q N -0.751 119.040 119.800 -0.016 0.000 2.248 327 Q HA 0.699 5.044 4.340 0.007 0.000 0.263 327 Q C -0.202 175.783 176.000 -0.025 0.000 1.007 327 Q CA -1.095 54.691 55.803 -0.029 0.000 0.877 327 Q CB 1.908 30.620 28.738 -0.043 0.000 1.315 327 Q HN 0.282 nan 8.270 nan 0.000 0.454 328 L N 2.232 123.430 121.223 -0.041 0.000 2.319 328 L HA 0.270 4.614 4.340 0.007 0.000 0.280 328 L C -0.300 176.534 176.870 -0.061 0.000 1.099 328 L CA 0.549 55.366 54.840 -0.038 0.000 0.828 328 L CB 0.211 42.239 42.059 -0.052 0.000 1.150 328 L HN 0.377 nan 8.230 nan 0.000 0.442 329 R N 2.977 123.459 120.500 -0.030 0.000 2.912 329 R HA 0.705 5.049 4.340 0.007 0.000 0.262 329 R C -1.391 174.895 176.300 -0.024 0.000 1.057 329 R CA -0.853 55.222 56.100 -0.042 0.000 0.981 329 R CB 2.025 32.307 30.300 -0.030 0.000 1.201 329 R HN 0.419 nan 8.270 nan 0.000 0.484 330 V N 1.764 121.641 119.914 -0.061 0.000 2.555 330 V HA 0.443 4.567 4.120 0.007 0.000 0.302 330 V C -0.560 175.462 176.094 -0.120 0.000 1.038 330 V CA -0.250 61.980 62.300 -0.117 0.000 0.887 330 V CB 1.582 33.287 31.823 -0.196 0.000 0.991 330 V HN 0.890 nan 8.190 nan 0.000 0.434 331 Y N 3.757 123.946 120.300 -0.184 0.000 2.432 331 Y HA 0.664 5.218 4.550 0.007 0.000 0.252 331 Y C 0.980 176.726 175.900 -0.256 0.000 1.097 331 Y CA -0.224 57.743 58.100 -0.222 0.000 1.250 331 Y CB -0.378 38.066 38.460 -0.026 0.000 1.245 331 Y HN 0.706 nan 8.280 nan 0.000 0.522 332 G N 1.403 109.807 108.800 -0.662 0.000 2.354 332 G HA2 0.363 4.328 3.960 0.007 0.000 0.266 332 G HA3 0.363 4.328 3.960 0.007 0.000 0.266 332 G C 0.924 175.482 174.900 -0.569 0.000 1.242 332 G CA 0.134 44.855 45.100 -0.631 0.000 0.923 332 G HN 0.612 nan 8.290 nan 0.000 0.476 333 A N 3.028 125.512 122.820 -0.559 0.000 1.917 333 A HA -0.054 4.270 4.320 0.007 0.000 0.219 333 A C 2.658 180.026 177.584 -0.360 0.000 1.182 333 A CA 2.383 54.081 52.037 -0.565 0.000 0.633 333 A CB -0.822 17.578 19.000 -1.000 0.000 0.819 333 A HN 1.005 nan 8.150 nan 0.000 0.448 334 G N -0.636 107.817 108.800 -0.578 0.000 2.448 334 G HA2 -0.082 3.882 3.960 0.007 0.000 0.219 334 G HA3 -0.082 3.882 3.960 0.007 0.000 0.219 334 G C 1.511 176.153 174.900 -0.430 0.000 1.127 334 G CA 1.009 45.687 45.100 -0.703 0.000 0.766 334 G HN 0.460 nan 8.290 nan 0.000 0.552 335 L N -0.303 120.639 121.223 -0.470 0.000 2.095 335 L HA 0.156 4.500 4.340 0.007 0.000 0.204 335 L C 2.601 179.364 176.870 -0.177 0.000 1.080 335 L CA 0.314 55.028 54.840 -0.209 0.000 0.759 335 L CB -0.313 41.604 42.059 -0.237 0.000 0.914 335 L HN 0.124 nan 8.230 nan 0.000 0.439 336 L N -0.235 120.840 121.223 -0.247 0.000 2.549 336 L HA -0.095 4.249 4.340 0.007 0.000 0.229 336 L C 2.182 179.058 176.870 0.010 0.000 1.158 336 L CA 0.903 55.637 54.840 -0.176 0.000 0.842 336 L CB -0.397 41.354 42.059 -0.513 0.000 0.952 336 L HN 0.351 nan 8.230 nan 0.000 0.452 337 S N -3.482 112.225 115.700 0.012 0.000 2.539 337 S HA 0.091 4.565 4.470 0.007 0.000 0.221 337 S C 0.725 175.357 174.600 0.053 0.000 0.987 337 S CA -0.459 57.795 58.200 0.091 0.000 0.929 337 S CB 0.417 63.741 63.200 0.207 0.000 0.832 337 S HN 0.152 nan 8.310 nan 0.000 0.492 338 S N 0.711 116.425 115.700 0.022 0.000 2.566 338 S HA 0.544 5.019 4.470 0.007 0.000 0.324 338 S C 0.795 175.397 174.600 0.003 0.000 1.081 338 S CA -0.819 57.413 58.200 0.053 0.000 1.105 338 S CB 0.202 63.489 63.200 0.145 0.000 0.981 338 S HN 0.366 nan 8.310 nan 0.000 0.464 339 I N 3.982 124.548 120.570 -0.006 0.000 2.163 339 I HA -0.199 3.976 4.170 0.007 0.000 0.243 339 I C 2.610 178.713 176.117 -0.023 0.000 1.085 339 I CA 1.807 63.068 61.300 -0.066 0.000 1.347 339 I CB -0.283 37.679 38.000 -0.063 0.000 1.044 339 I HN 0.781 nan 8.210 nan 0.000 0.408 340 S N -0.371 115.383 115.700 0.091 0.000 2.395 340 S HA -0.182 4.292 4.470 0.007 0.000 0.225 340 S C 1.912 176.565 174.600 0.089 0.000 1.027 340 S CA 0.985 59.286 58.200 0.168 0.000 0.965 340 S CB -0.392 62.998 63.200 0.316 0.000 0.812 340 S HN 0.488 nan 8.310 nan 0.000 0.482 341 E N 0.546 120.686 120.200 -0.100 0.000 2.152 341 E HA -0.032 4.322 4.350 0.007 0.000 0.192 341 E C 1.952 178.416 176.600 -0.227 0.000 0.983 341 E CA 0.633 56.716 56.400 -0.528 0.000 0.818 341 E CB -0.164 29.160 29.700 -0.626 0.000 0.758 341 E HN 0.426 nan 8.360 nan 0.000 0.467 342 L N 1.540 122.677 121.223 -0.144 0.000 1.989 342 L HA -0.211 4.134 4.340 0.007 0.000 0.211 342 L C 1.880 178.696 176.870 -0.090 0.000 1.071 342 L CA 1.981 56.732 54.840 -0.148 0.000 0.749 342 L CB -0.288 41.660 42.059 -0.185 0.000 0.890 342 L HN -0.058 nan 8.230 nan 0.000 0.431 343 K N -1.573 118.769 120.400 -0.096 0.000 2.057 343 K HA -0.250 4.074 4.320 0.007 0.000 0.207 343 K C 2.206 178.853 176.600 0.077 0.000 1.049 343 K CA 1.640 57.941 56.287 0.024 0.000 0.931 343 K CB -0.477 32.026 32.500 0.004 0.000 0.714 343 K HN 0.513 nan 8.250 nan 0.000 0.440 344 H N 0.877 119.934 119.070 -0.021 0.000 2.352 344 H HA -0.113 4.447 4.556 0.007 0.000 0.299 344 H C 1.932 177.234 175.328 -0.044 0.000 1.097 344 H CA 2.153 58.209 56.048 0.014 0.000 1.311 344 H CB -0.209 29.600 29.762 0.079 0.000 1.377 344 H HN 0.197 nan 8.280 nan 0.000 0.504 345 S N -0.156 115.366 115.700 -0.297 0.000 2.400 345 S HA -0.125 4.349 4.470 0.007 0.000 0.232 345 S C 1.675 176.077 174.600 -0.330 0.000 1.025 345 S CA 1.483 59.369 58.200 -0.523 0.000 0.993 345 S CB -0.338 62.434 63.200 -0.713 0.000 0.808 345 S HN 0.490 nan 8.310 nan 0.000 0.478 346 L N 1.933 123.045 121.223 -0.185 0.000 2.910 346 L HA 0.302 4.647 4.340 0.007 0.000 0.252 346 L C 1.957 178.759 176.870 -0.114 0.000 1.195 346 L CA 0.403 55.149 54.840 -0.156 0.000 1.003 346 L CB 0.073 42.005 42.059 -0.212 0.000 1.328 346 L HN 0.483 nan 8.230 nan 0.000 0.540 347 S N -1.069 114.566 115.700 -0.108 0.000 2.496 347 S HA 0.063 4.537 4.470 0.007 0.000 0.224 347 S C 1.635 176.205 174.600 -0.050 0.000 0.996 347 S CA 0.711 58.882 58.200 -0.047 0.000 0.927 347 S CB 0.335 63.532 63.200 -0.003 0.000 0.774 347 S HN 0.533 nan 8.310 nan 0.000 0.524 348 G N 0.186 108.939 108.800 -0.078 0.000 2.176 348 G HA2 -0.225 3.739 3.960 0.007 0.000 0.232 348 G HA3 -0.225 3.739 3.960 0.007 0.000 0.232 348 G C 0.703 175.581 174.900 -0.036 0.000 0.986 348 G CA 0.268 45.337 45.100 -0.051 0.000 0.643 348 G HN 0.655 nan 8.290 nan 0.000 0.522 349 S N -0.063 115.610 115.700 -0.045 0.000 2.629 349 S HA 0.675 5.150 4.470 0.007 0.000 0.236 349 S C 0.846 175.444 174.600 -0.003 0.000 1.010 349 S CA 0.686 58.889 58.200 0.005 0.000 0.981 349 S CB 0.795 64.038 63.200 0.073 0.000 0.919 349 S HN 1.430 nan 8.310 nan 0.000 0.514 350 A N 1.819 124.570 122.820 -0.114 0.000 2.303 350 A HA 0.626 4.950 4.320 0.007 0.000 0.317 350 A C -0.035 177.563 177.584 0.023 0.000 1.149 350 A CA -0.566 51.433 52.037 -0.063 0.000 0.822 350 A CB 0.532 19.451 19.000 -0.134 0.000 1.131 350 A HN 0.291 nan 8.150 nan 0.000 0.493 351 K N 1.507 121.930 120.400 0.039 0.000 2.297 351 K HA 0.488 4.813 4.320 0.007 0.000 0.286 351 K C -1.346 175.228 176.600 -0.044 0.000 1.053 351 K CA -0.052 56.221 56.287 -0.024 0.000 0.940 351 K CB 0.516 32.976 32.500 -0.067 0.000 1.019 351 K HN 0.380 nan 8.250 nan 0.000 0.475 352 V N 5.321 125.205 119.914 -0.050 0.000 2.577 352 V HA 0.411 4.535 4.120 0.007 0.000 0.303 352 V C -0.769 175.277 176.094 -0.080 0.000 1.042 352 V CA -0.849 61.421 62.300 -0.049 0.000 0.872 352 V CB 1.872 33.704 31.823 0.015 0.000 0.998 352 V HN 0.807 nan 8.190 nan 0.000 0.423 353 K N 4.398 124.716 120.400 -0.137 0.000 2.477 353 K HA 0.580 4.904 4.320 0.007 0.000 0.255 353 K C -2.981 173.715 176.600 0.159 0.000 0.952 353 K CA -2.031 54.233 56.287 -0.037 0.000 0.826 353 K CB 2.810 35.241 32.500 -0.115 0.000 1.331 353 K HN 0.296 nan 8.250 nan 0.000 0.437 354 P HA 0.004 nan 4.420 nan 0.000 0.271 354 P C -0.693 176.840 177.300 0.388 0.000 1.216 354 P CA -0.235 63.013 63.100 0.246 0.000 0.771 354 P CB 0.181 31.963 31.700 0.136 0.000 0.864 355 F N 3.742 123.838 119.950 0.243 0.000 2.541 355 F HA 0.218 4.749 4.527 0.007 0.000 0.378 355 F C 0.090 175.892 175.800 0.003 0.000 1.068 355 F CA 0.028 58.104 58.000 0.127 0.000 1.199 355 F CB -0.171 38.913 39.000 0.139 0.000 1.091 355 F HN 0.185 nan 8.300 nan 0.000 0.555 356 D N 8.697 128.688 120.400 -0.683 0.000 2.323 356 D HA 0.329 4.974 4.640 0.007 0.000 0.242 356 D C -2.166 173.665 176.300 -0.781 0.000 1.347 356 D CA -2.088 51.527 54.000 -0.641 0.000 0.988 356 D CB 1.680 42.316 40.800 -0.273 0.000 1.314 356 D HN 0.145 nan 8.370 nan 0.000 0.564 357 P HA -0.227 nan 4.420 nan 0.000 0.218 357 P C 0.980 177.896 177.300 -0.640 0.000 1.154 357 P CA 1.423 63.935 63.100 -0.979 0.000 0.872 357 P CB 0.265 31.276 31.700 -1.148 0.000 0.790 358 K N -1.149 119.019 120.400 -0.387 0.000 2.365 358 K HA 0.003 4.327 4.320 0.007 0.000 0.199 358 K C 1.812 178.317 176.600 -0.158 0.000 1.045 358 K CA 0.926 57.107 56.287 -0.177 0.000 0.962 358 K CB -0.397 32.058 32.500 -0.074 0.000 0.759 358 K HN 0.171 nan 8.250 nan 0.000 0.469 359 V N 0.717 120.500 119.914 -0.218 0.000 2.581 359 V HA -0.115 4.010 4.120 0.007 0.000 0.240 359 V C 2.068 178.014 176.094 -0.246 0.000 1.054 359 V CA 1.478 63.677 62.300 -0.168 0.000 1.076 359 V CB -0.205 31.546 31.823 -0.121 0.000 0.748 359 V HN 0.234 nan 8.190 nan 0.000 0.474 360 T N 0.911 115.195 114.554 -0.449 0.000 2.720 360 T HA -0.256 4.098 4.350 0.007 0.000 0.268 360 T C 1.969 176.481 174.700 -0.314 0.000 1.037 360 T CA 1.962 63.658 62.100 -0.672 0.000 1.144 360 T CB -0.672 67.724 68.868 -0.786 0.000 0.864 360 T HN 0.786 nan 8.240 nan 0.000 0.444 361 C N 1.427 120.600 119.300 -0.212 0.000 2.430 361 C HA 0.159 4.624 4.460 0.007 0.000 0.288 361 C C 2.110 177.109 174.990 0.016 0.000 1.448 361 C CA -0.099 58.894 59.018 -0.043 0.000 1.784 361 C CB -1.178 26.541 27.740 -0.035 0.000 1.776 361 C HN 0.401 nan 8.230 nan 0.000 0.547 362 K N -0.149 120.232 120.400 -0.032 0.000 2.379 362 K HA 0.092 4.417 4.320 0.007 0.000 0.194 362 K C 0.820 177.428 176.600 0.014 0.000 1.031 362 K CA 0.017 56.305 56.287 0.002 0.000 1.037 362 K CB 0.011 32.505 32.500 -0.011 0.000 0.824 362 K HN 0.428 nan 8.250 nan 0.000 0.516 363 Q N 2.244 122.038 119.800 -0.009 0.000 2.313 363 Q HA -0.009 4.335 4.340 0.007 0.000 0.266 363 Q C -0.723 175.364 176.000 0.146 0.000 0.989 363 Q CA 0.241 56.053 55.803 0.016 0.000 0.890 363 Q CB 0.797 29.420 28.738 -0.191 0.000 1.200 363 Q HN 0.048 nan 8.270 nan 0.000 0.396 364 E N 2.568 122.840 120.200 0.120 0.000 2.376 364 E HA 0.037 4.392 4.350 0.007 0.000 0.266 364 E C -0.960 175.721 176.600 0.135 0.000 1.009 364 E CA -0.365 56.093 56.400 0.095 0.000 0.902 364 E CB 0.426 30.152 29.700 0.044 0.000 0.972 364 E HN 0.672 nan 8.360 nan 0.000 0.439 365 C N 6.530 125.759 119.300 -0.118 0.000 2.442 365 C HA 0.239 4.703 4.460 0.007 0.000 0.362 365 C C 0.375 175.085 174.990 -0.467 0.000 1.242 365 C CA -0.680 57.924 59.018 -0.691 0.000 1.741 365 C CB -1.261 25.640 27.740 -1.399 0.000 2.378 365 C HN 0.571 nan 8.230 nan 0.000 0.549 366 L N 5.738 126.833 121.223 -0.214 0.000 2.283 366 L HA 0.233 4.577 4.340 0.007 0.000 0.287 366 L C 0.956 177.850 176.870 0.041 0.000 1.073 366 L CA -0.334 54.475 54.840 -0.053 0.000 0.822 366 L CB 0.427 42.492 42.059 0.010 0.000 1.186 366 L HN 0.607 nan 8.230 nan 0.000 0.436 367 I N 1.608 122.174 120.570 -0.007 0.000 2.406 367 I HA -0.111 4.064 4.170 0.007 0.000 0.249 367 I C 2.160 178.343 176.117 0.110 0.000 1.122 367 I CA 1.377 62.682 61.300 0.009 0.000 1.431 367 I CB -0.894 36.969 38.000 -0.228 0.000 1.087 367 I HN 0.686 nan 8.210 nan 0.000 0.424 368 T N -2.634 111.998 114.554 0.130 0.000 3.054 368 T HA 0.197 4.551 4.350 0.007 0.000 0.255 368 T C 0.662 175.499 174.700 0.229 0.000 1.035 368 T CA 0.070 62.285 62.100 0.192 0.000 0.941 368 T CB -0.358 68.651 68.868 0.235 0.000 1.026 368 T HN 0.348 nan 8.240 nan 0.000 0.533 369 T N -1.388 113.284 114.554 0.197 0.000 2.865 369 T HA 0.657 5.011 4.350 0.007 0.000 0.294 369 T C -0.343 174.461 174.700 0.173 0.000 1.119 369 T CA -1.077 61.068 62.100 0.076 0.000 1.007 369 T CB 0.806 69.664 68.868 -0.016 0.000 1.225 369 T HN 0.150 nan 8.240 nan 0.000 0.515 370 F N 1.712 121.527 119.950 -0.225 0.000 2.650 370 F HA 0.064 4.595 4.527 0.007 0.000 0.355 370 F C 1.614 177.352 175.800 -0.104 0.000 1.163 370 F CA -0.745 57.186 58.000 -0.115 0.000 1.374 370 F CB 0.571 39.472 39.000 -0.164 0.000 1.065 370 F HN 0.415 nan 8.300 nan 0.000 0.616 371 Q N 2.010 121.813 119.800 0.004 0.000 2.454 371 Q HA -0.065 4.280 4.340 0.007 0.000 0.247 371 Q C 1.024 176.930 176.000 -0.157 0.000 1.028 371 Q CA 0.096 55.804 55.803 -0.157 0.000 0.910 371 Q CB 0.564 29.076 28.738 -0.377 0.000 1.276 371 Q HN 0.723 nan 8.270 nan 0.000 0.489 372 E N 0.373 120.499 120.200 -0.124 0.000 2.230 372 E HA 0.045 4.399 4.350 0.007 0.000 0.192 372 E C -0.224 176.234 176.600 -0.236 0.000 0.987 372 E CA 0.221 56.551 56.400 -0.117 0.000 0.841 372 E CB 0.664 30.331 29.700 -0.055 0.000 0.783 372 E HN 0.233 nan 8.360 nan 0.000 0.481 373 V N 0.293 119.976 119.914 -0.385 0.000 3.012 373 V HA 0.385 4.510 4.120 0.007 0.000 0.307 373 V C -2.025 173.649 176.094 -0.700 0.000 1.166 373 V CA -0.847 61.138 62.300 -0.526 0.000 0.974 373 V CB 1.657 33.173 31.823 -0.513 0.000 1.040 373 V HN 0.121 nan 8.190 nan 0.000 0.428 374 Y N 4.445 124.595 120.300 -0.249 0.000 2.468 374 Y HA 0.737 5.291 4.550 0.007 0.000 0.342 374 Y C -0.503 175.200 175.900 -0.329 0.000 1.021 374 Y CA -0.964 57.067 58.100 -0.115 0.000 1.079 374 Y CB 1.811 40.270 38.460 -0.002 0.000 1.226 374 Y HN 0.535 nan 8.280 nan 0.000 0.460 375 F N 1.551 121.674 119.950 0.288 0.000 2.458 375 F HA 0.578 5.109 4.527 0.007 0.000 0.336 375 F C -0.200 175.730 175.800 0.218 0.000 1.114 375 F CA -1.054 57.082 58.000 0.226 0.000 0.987 375 F CB 1.622 40.787 39.000 0.275 0.000 1.130 375 F HN 0.214 nan 8.300 nan 0.000 0.458 376 V N 3.219 123.348 119.914 0.358 0.000 2.513 376 V HA 0.647 4.771 4.120 0.007 0.000 0.299 376 V C -0.493 175.778 176.094 0.295 0.000 1.035 376 V CA -0.180 62.280 62.300 0.268 0.000 0.889 376 V CB 1.755 33.677 31.823 0.165 0.000 0.988 376 V HN 0.787 nan 8.190 nan 0.000 0.440 377 S N 4.551 120.411 115.700 0.268 0.000 2.608 377 S HA 0.428 4.902 4.470 0.007 0.000 0.291 377 S C 0.696 175.382 174.600 0.143 0.000 1.146 377 S CA -0.656 57.677 58.200 0.221 0.000 1.043 377 S CB 1.674 64.982 63.200 0.180 0.000 1.037 377 S HN 0.863 nan 8.310 nan 0.000 0.520 378 E N 1.175 121.440 120.200 0.108 0.000 2.265 378 E HA -0.064 4.290 4.350 0.007 0.000 0.196 378 E C 0.746 177.380 176.600 0.057 0.000 0.996 378 E CA 0.753 57.197 56.400 0.073 0.000 0.832 378 E CB 0.020 29.753 29.700 0.056 0.000 0.756 378 E HN 0.686 nan 8.360 nan 0.000 0.491 379 S N -2.179 113.552 115.700 0.050 0.000 2.636 379 S HA 0.224 4.698 4.470 0.007 0.000 0.268 379 S C 0.262 174.870 174.600 0.012 0.000 1.159 379 S CA -0.753 57.473 58.200 0.043 0.000 0.815 379 S CB 0.182 63.399 63.200 0.029 0.000 1.130 379 S HN -0.041 nan 8.310 nan 0.000 0.471 380 F N 1.666 121.522 119.950 -0.157 0.000 2.146 380 F HA 0.098 4.629 4.527 0.006 0.000 0.298 380 F C 2.306 177.937 175.800 -0.282 0.000 1.096 380 F CA 1.965 59.776 58.000 -0.315 0.000 1.275 380 F CB -0.253 38.572 39.000 -0.292 0.000 1.008 380 F HN 0.694 nan 8.300 nan 0.000 0.480 381 E N 0.399 120.496 120.200 -0.172 0.000 2.110 381 E HA -0.267 4.088 4.350 0.007 0.000 0.193 381 E C 2.158 178.618 176.600 -0.233 0.000 0.988 381 E CA 1.365 57.622 56.400 -0.238 0.000 0.804 381 E CB -0.608 29.043 29.700 -0.081 0.000 0.745 381 E HN 0.637 nan 8.360 nan 0.000 0.458 382 E N 0.599 120.718 120.200 -0.135 0.000 2.153 382 E HA -0.160 4.194 4.350 0.007 0.000 0.194 382 E C 1.956 178.511 176.600 -0.074 0.000 0.988 382 E CA 0.894 57.254 56.400 -0.066 0.000 0.811 382 E CB 0.041 29.743 29.700 0.004 0.000 0.746 382 E HN 0.164 nan 8.360 nan 0.000 0.466 383 A N 1.543 124.247 122.820 -0.194 0.000 1.877 383 A HA -0.216 4.108 4.320 0.007 0.000 0.216 383 A C 2.054 179.464 177.584 -0.289 0.000 1.186 383 A CA 1.773 53.677 52.037 -0.221 0.000 0.620 383 A CB -0.368 18.359 19.000 -0.454 0.000 0.822 383 A HN 0.152 nan 8.150 nan 0.000 0.443 384 K N -0.756 119.285 120.400 -0.599 0.000 2.057 384 K HA -0.182 4.142 4.320 0.007 0.000 0.207 384 K C 2.122 178.612 176.600 -0.183 0.000 1.049 384 K CA 1.543 57.389 56.287 -0.736 0.000 0.931 384 K CB -0.100 31.736 32.500 -1.107 0.000 0.714 384 K HN 0.546 nan 8.250 nan 0.000 0.440 385 E N 1.709 121.835 120.200 -0.125 0.000 2.051 385 E HA -0.156 4.199 4.350 0.007 0.000 0.192 385 E C 1.588 178.246 176.600 0.096 0.000 0.991 385 E CA 1.598 57.999 56.400 0.002 0.000 0.799 385 E CB 0.111 29.801 29.700 -0.016 0.000 0.748 385 E HN 0.110 nan 8.360 nan 0.000 0.449 386 K N -0.471 120.009 120.400 0.133 0.000 2.097 386 K HA -0.095 4.230 4.320 0.007 0.000 0.206 386 K C 2.127 178.922 176.600 0.325 0.000 1.049 386 K CA 1.315 57.729 56.287 0.212 0.000 0.933 386 K CB -0.132 32.531 32.500 0.271 0.000 0.717 386 K HN 0.253 nan 8.250 nan 0.000 0.442 387 M N 0.511 120.341 119.600 0.382 0.000 2.086 387 M HA -0.139 4.346 4.480 0.007 0.000 0.261 387 M C 2.019 178.546 176.300 0.379 0.000 1.067 387 M CA 1.588 57.163 55.300 0.458 0.000 1.116 387 M CB -0.733 32.184 32.600 0.528 0.000 1.348 387 M HN 0.108 nan 8.290 nan 0.000 0.407 388 R N -0.108 120.583 120.500 0.319 0.000 2.081 388 R HA -0.143 4.202 4.340 0.007 0.000 0.235 388 R C 2.025 178.411 176.300 0.143 0.000 1.131 388 R CA 1.065 57.289 56.100 0.206 0.000 0.960 388 R CB -0.192 30.213 30.300 0.175 0.000 0.856 388 R HN 0.381 nan 8.270 nan 0.000 0.436 389 E N 0.115 120.408 120.200 0.155 0.000 2.107 389 E HA -0.167 4.187 4.350 0.007 0.000 0.191 389 E C 1.693 178.375 176.600 0.136 0.000 0.982 389 E CA 0.839 57.308 56.400 0.114 0.000 0.809 389 E CB -0.285 29.475 29.700 0.100 0.000 0.756 389 E HN 0.312 nan 8.360 nan 0.000 0.459 390 F N 1.740 121.728 119.950 0.063 0.000 2.146 390 F HA -0.146 4.385 4.527 0.007 0.000 0.298 390 F C 2.278 178.104 175.800 0.043 0.000 1.096 390 F CA 1.403 59.435 58.000 0.052 0.000 1.275 390 F CB -0.043 39.009 39.000 0.087 0.000 1.008 390 F HN 0.004 nan 8.300 nan 0.000 0.480 391 A N 0.175 122.996 122.820 0.003 0.000 1.978 391 A HA -0.243 4.081 4.320 0.007 0.000 0.220 391 A C 2.097 179.573 177.584 -0.180 0.000 1.170 391 A CA 1.887 53.855 52.037 -0.113 0.000 0.636 391 A CB -0.682 18.315 19.000 -0.006 0.000 0.810 391 A HN 0.485 nan 8.150 nan 0.000 0.448 392 K N -0.559 119.768 120.400 -0.123 0.000 2.439 392 K HA -0.050 4.274 4.320 0.007 0.000 0.197 392 K C 1.543 178.049 176.600 -0.156 0.000 1.041 392 K CA 1.325 57.541 56.287 -0.118 0.000 0.970 392 K CB -0.106 32.357 32.500 -0.060 0.000 0.773 392 K HN 0.693 nan 8.250 nan 0.000 0.479 393 T N -1.887 112.531 114.554 -0.227 0.000 3.144 393 T HA 0.176 4.530 4.350 0.007 0.000 0.249 393 T C 1.484 176.028 174.700 -0.259 0.000 1.089 393 T CA -0.131 61.838 62.100 -0.217 0.000 0.989 393 T CB -0.190 68.559 68.868 -0.198 0.000 0.992 393 T HN 0.054 nan 8.240 nan 0.000 0.540 394 I N 0.339 120.736 120.570 -0.289 0.000 2.530 394 I HA -0.089 4.085 4.170 0.007 0.000 0.257 394 I C 0.808 176.816 176.117 -0.181 0.000 1.179 394 I CA 0.732 61.878 61.300 -0.257 0.000 1.440 394 I CB -0.162 37.690 38.000 -0.247 0.000 1.087 394 I HN 0.241 nan 8.210 nan 0.000 0.440 395 K N 1.041 121.343 120.400 -0.163 0.000 3.161 395 K HA -0.174 4.150 4.320 0.007 0.000 0.270 395 K C 0.171 176.681 176.600 -0.151 0.000 1.115 395 K CA 0.401 56.611 56.287 -0.128 0.000 0.789 395 K CB -1.452 30.995 32.500 -0.089 0.000 1.256 395 K HN 0.314 nan 8.250 nan 0.000 0.492 396 R N 1.049 121.413 120.500 -0.227 0.000 2.357 396 R HA 0.254 4.598 4.340 0.007 0.000 0.296 396 R C -1.527 174.590 176.300 -0.304 0.000 1.052 396 R CA -1.431 54.463 56.100 -0.344 0.000 0.988 396 R CB 0.638 30.600 30.300 -0.564 0.000 1.025 396 R HN -0.065 nan 8.270 nan 0.000 0.469 397 P HA 0.139 nan 4.420 nan 0.000 0.244 397 P C -1.399 175.986 177.300 0.141 0.000 1.632 397 P CA 0.050 63.146 63.100 -0.007 0.000 0.944 397 P CB -0.295 31.467 31.700 0.104 0.000 1.569 398 F N -3.700 116.225 119.950 -0.041 0.000 2.799 398 F HA 0.698 5.229 4.527 0.006 0.000 0.316 398 F C -0.943 174.822 175.800 -0.058 0.000 1.155 398 F CA -1.380 56.596 58.000 -0.039 0.000 0.916 398 F CB 0.372 39.356 39.000 -0.026 0.000 1.294 398 F HN -0.083 nan 8.300 nan 0.000 0.447 399 G N 0.117 109.020 108.800 0.171 0.000 2.511 399 G HA2 0.776 4.740 3.960 0.007 0.000 0.318 399 G HA3 0.776 4.740 3.960 0.007 0.000 0.318 399 G C -1.581 173.406 174.900 0.145 0.000 1.210 399 G CA -0.698 44.431 45.100 0.049 0.000 0.969 399 G HN 1.686 nan 8.290 nan 0.000 0.484 400 V N -1.748 118.198 119.914 0.053 0.000 2.888 400 V HA 0.888 5.012 4.120 0.007 0.000 0.309 400 V C -1.074 175.029 176.094 0.015 0.000 1.114 400 V CA -1.355 60.980 62.300 0.059 0.000 0.940 400 V CB 1.826 33.682 31.823 0.055 0.000 1.021 400 V HN 0.648 nan 8.190 nan 0.000 0.426 401 K N 2.214 122.630 120.400 0.025 0.000 2.340 401 K HA 0.683 5.007 4.320 0.007 0.000 0.244 401 K C -1.543 175.092 176.600 0.058 0.000 0.973 401 K CA -0.620 55.682 56.287 0.026 0.000 0.828 401 K CB 1.919 34.429 32.500 0.018 0.000 1.226 401 K HN 0.810 nan 8.250 nan 0.000 0.437 402 Y N 1.260 121.504 120.300 -0.094 0.000 2.342 402 Y HA 0.388 4.939 4.550 0.002 0.000 0.334 402 Y C -0.607 175.269 175.900 -0.039 0.000 1.067 402 Y CA -0.979 57.052 58.100 -0.115 0.000 1.128 402 Y CB 1.195 39.544 38.460 -0.185 0.000 1.200 402 Y HN 0.526 nan 8.280 nan 0.000 0.464 403 N N 7.861 126.211 118.700 -0.583 0.000 2.546 403 N HA 0.280 5.024 4.740 0.007 0.000 0.238 403 N C -2.319 172.849 175.510 -0.570 0.000 0.984 403 N CA -2.484 50.350 53.050 -0.359 0.000 0.935 403 N CB 1.638 40.010 38.487 -0.192 0.000 1.122 403 N HN 0.375 nan 8.380 nan 0.000 0.510 404 P HA -0.060 nan 4.420 nan 0.000 0.226 404 P C 0.510 177.651 177.300 -0.264 0.000 1.153 404 P CA 0.971 63.922 63.100 -0.249 0.000 0.777 404 P CB 0.116 31.716 31.700 -0.166 0.000 0.794 405 Y N 0.640 120.868 120.300 -0.121 0.000 2.314 405 Y HA -0.047 4.506 4.550 0.005 0.000 0.294 405 Y C 2.561 178.420 175.900 -0.069 0.000 1.119 405 Y CA 1.794 59.853 58.100 -0.068 0.000 1.179 405 Y CB -1.405 37.022 38.460 -0.056 0.000 1.025 405 Y HN 0.059 nan 8.280 nan 0.000 0.541 406 T N -3.208 111.366 114.554 0.034 0.000 3.044 406 T HA 0.038 4.393 4.350 0.007 0.000 0.250 406 T C 0.530 175.206 174.700 -0.039 0.000 1.081 406 T CA 0.024 62.120 62.100 -0.006 0.000 1.040 406 T CB -0.166 68.688 68.868 -0.023 0.000 0.962 406 T HN 0.313 nan 8.240 nan 0.000 0.506 407 Q N 1.360 121.087 119.800 -0.122 0.000 2.460 407 Q HA -0.150 4.194 4.340 0.007 0.000 0.311 407 Q C -0.530 175.497 176.000 0.046 0.000 1.396 407 Q CA 0.688 56.463 55.803 -0.047 0.000 0.838 407 Q CB -2.454 26.360 28.738 0.126 0.000 1.140 407 Q HN 0.877 nan 8.270 nan 0.000 0.415 408 S N -2.061 113.521 115.700 -0.197 0.000 2.546 408 S HA 0.766 5.241 4.470 0.007 0.000 0.274 408 S C 0.050 174.608 174.600 -0.070 0.000 1.121 408 S CA -0.494 57.732 58.200 0.044 0.000 0.887 408 S CB 2.482 65.689 63.200 0.012 0.000 1.094 408 S HN 0.577 nan 8.310 nan 0.000 0.474 409 V N 0.181 120.176 119.914 0.134 0.000 2.881 409 V HA 0.589 4.713 4.120 0.007 0.000 0.303 409 V C -0.469 175.648 176.094 0.038 0.000 1.070 409 V CA -0.362 61.989 62.300 0.086 0.000 1.074 409 V CB 0.375 32.271 31.823 0.121 0.000 1.012 409 V HN 0.974 nan 8.190 nan 0.000 0.482 410 Q N 2.640 122.455 119.800 0.024 0.000 2.337 410 Q HA 0.595 4.939 4.340 0.007 0.000 0.270 410 Q C -0.663 175.359 176.000 0.037 0.000 1.043 410 Q CA -0.594 55.218 55.803 0.014 0.000 0.794 410 Q CB 2.903 31.634 28.738 -0.011 0.000 1.281 410 Q HN 0.843 nan 8.270 nan 0.000 0.446 411 I N 0.000 120.588 120.570 0.030 0.000 2.984 411 I HA 0.000 4.174 4.170 0.007 0.000 0.288 411 I CA 0.000 61.326 61.300 0.044 0.000 1.566 411 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 411 I HN 0.000 nan 8.210 nan 0.000 0.494