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 1mlw_1_A DATA FIRST_RESID 104 DATA SEQUENCE SVPWFPKKIS DLDHCANRVL MYGSELDADH PGFKDNVYRK RRKYFADLAM DATA SEQUENCE NYKHGDPIPK VEFTEEEIKT WGTVFRELNK LYPTHACREY LKNLPLLSKY DATA SEQUENCE CGYREDNIPQ LEDVSNFLKE RTGFSIRPVA GYLSPRDFLS GLAFRVFHCT DATA SEQUENCE QYVRHSSDPF YTPEPDTCHE LLGHVPLLAE PSFAQFSQEI GLASLGASEE DATA SEQUENCE AVQKLATCYF FTVEFGLCKQ DGQLRVFGAG LLSSISELKH ALSGHAKVKP DATA SEQUENCE FDPKITCKQE CLITTFQDVY FVSESFEDAK EKMREFTKTI 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 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.628 174.600 0.047 0.000 1.055 104 S CA 0.000 58.222 58.200 0.037 0.000 1.107 104 S CB 0.000 63.227 63.200 0.044 0.000 0.593 105 V N 3.264 123.218 119.914 0.066 0.000 2.461 105 V HA 0.477 4.597 4.120 0.001 0.000 0.275 105 V C -1.464 174.717 176.094 0.145 0.000 1.047 105 V CA -1.020 61.333 62.300 0.088 0.000 0.955 105 V CB 0.452 32.344 31.823 0.116 0.000 0.988 105 V HN 0.883 nan 8.190 nan 0.000 0.471 106 P HA 0.006 nan 4.420 nan 0.000 0.272 106 P C -0.441 177.045 177.300 0.310 0.000 1.230 106 P CA -0.595 62.623 63.100 0.198 0.000 0.788 106 P CB 0.718 32.512 31.700 0.158 0.000 0.949 107 W N 3.835 125.214 121.300 0.131 0.000 2.193 107 W HA 0.295 4.956 4.660 0.001 0.000 0.338 107 W C -0.828 175.815 176.519 0.208 0.000 1.310 107 W CA 0.349 57.745 57.345 0.086 0.000 1.243 107 W CB -0.075 29.387 29.460 0.003 0.000 1.165 107 W HN 0.333 nan 8.180 nan 0.000 0.566 108 F N 4.969 124.227 119.950 -1.153 0.000 2.619 108 F HA 0.650 5.177 4.527 0.001 0.000 0.308 108 F C -2.639 172.302 175.800 -1.431 0.000 1.097 108 F CA -3.512 53.834 58.000 -1.091 0.000 0.953 108 F CB 0.442 39.179 39.000 -0.439 0.000 1.287 108 F HN 0.129 nan 8.300 nan 0.000 0.446 109 P HA 0.218 nan 4.420 nan 0.000 0.271 109 P C -0.856 176.414 177.300 -0.049 0.000 1.216 109 P CA -0.216 62.614 63.100 -0.450 0.000 0.776 109 P CB 1.820 33.456 31.700 -0.107 0.000 0.881 110 K N 1.580 121.918 120.400 -0.102 0.000 2.367 110 K HA 0.105 4.426 4.320 0.001 0.000 0.195 110 K C 0.720 177.430 176.600 0.183 0.000 1.060 110 K CA 0.352 56.673 56.287 0.056 0.000 1.022 110 K CB 0.342 32.773 32.500 -0.114 0.000 0.894 110 K HN 0.522 nan 8.250 nan 0.000 0.540 111 K N -0.319 120.053 120.400 -0.047 0.000 2.512 111 K HA 0.291 4.612 4.320 0.001 0.000 0.263 111 K C 0.379 176.481 176.600 -0.829 0.000 0.966 111 K CA -0.694 55.484 56.287 -0.182 0.000 0.851 111 K CB 1.488 33.927 32.500 -0.103 0.000 1.395 111 K HN -0.165 nan 8.250 nan 0.000 0.440 112 I N 1.487 121.536 120.570 -0.869 0.000 2.248 112 I HA -0.329 3.842 4.170 0.001 0.000 0.248 112 I C 1.958 177.545 176.117 -0.883 0.000 1.107 112 I CA 2.296 62.943 61.300 -1.088 0.000 1.373 112 I CB 0.065 37.656 38.000 -0.682 0.000 1.055 112 I HN 0.889 nan 8.210 nan 0.000 0.418 113 S N -0.527 114.791 115.700 -0.637 0.000 2.474 113 S HA -0.156 4.315 4.470 0.001 0.000 0.235 113 S C 1.525 175.991 174.600 -0.223 0.000 0.997 113 S CA 1.019 59.005 58.200 -0.357 0.000 0.949 113 S CB -0.456 62.687 63.200 -0.097 0.000 0.766 113 S HN 0.459 nan 8.310 nan 0.000 0.517 114 D N 1.839 122.114 120.400 -0.208 0.000 2.310 114 D HA 0.062 4.702 4.640 0.001 0.000 0.212 114 D C 1.598 177.957 176.300 0.099 0.000 0.965 114 D CA 0.465 54.504 54.000 0.065 0.000 0.879 114 D CB -0.332 40.542 40.800 0.124 0.000 0.921 114 D HN 0.430 nan 8.370 nan 0.000 0.510 115 L N 0.601 121.770 121.223 -0.090 0.000 2.450 115 L HA -0.140 4.200 4.340 0.001 0.000 0.224 115 L C 1.547 178.451 176.870 0.056 0.000 1.149 115 L CA 0.590 55.460 54.840 0.050 0.000 0.816 115 L CB -0.169 41.886 42.059 -0.006 0.000 0.932 115 L HN -0.122 nan 8.230 nan 0.000 0.449 116 D N -0.806 119.526 120.400 -0.113 0.000 2.218 116 D HA -0.153 4.487 4.640 0.001 0.000 0.204 116 D C 1.861 178.012 176.300 -0.249 0.000 0.976 116 D CA 1.087 54.968 54.000 -0.198 0.000 0.853 116 D CB -0.061 40.523 40.800 -0.360 0.000 0.939 116 D HN 0.405 nan 8.370 nan 0.000 0.481 117 H N -1.116 117.975 119.070 0.035 0.000 2.547 117 H HA 0.128 4.684 4.556 0.001 0.000 0.266 117 H C 1.743 176.999 175.328 -0.120 0.000 0.988 117 H CA 0.542 56.520 56.048 -0.117 0.000 1.147 117 H CB 0.151 29.715 29.762 -0.329 0.000 1.365 117 H HN 0.353 nan 8.280 nan 0.000 0.589 118 C N -2.855 116.517 119.300 0.120 0.000 4.111 118 C HA 0.646 5.107 4.460 0.001 0.000 0.443 118 C C 2.484 177.525 174.990 0.084 0.000 1.586 118 C CA 0.217 59.307 59.018 0.120 0.000 2.085 118 C CB -0.165 27.733 27.740 0.263 0.000 3.126 118 C HN 0.297 nan 8.230 nan 0.000 0.684 119 A N 2.138 125.034 122.820 0.126 0.000 2.070 119 A HA -0.074 4.247 4.320 0.001 0.000 0.220 119 A C 1.608 179.259 177.584 0.112 0.000 1.159 119 A CA 1.988 54.118 52.037 0.156 0.000 0.656 119 A CB -0.526 18.655 19.000 0.302 0.000 0.800 119 A HN 0.672 nan 8.150 nan 0.000 0.453 120 N N -0.492 118.259 118.700 0.086 0.000 2.230 120 N HA 0.067 4.808 4.740 0.001 0.000 0.202 120 N C 0.023 175.567 175.510 0.056 0.000 1.119 120 N CA 0.104 53.200 53.050 0.076 0.000 0.851 120 N CB 0.162 38.687 38.487 0.064 0.000 0.990 120 N HN 0.434 nan 8.380 nan 0.000 0.497 121 R N 0.912 121.439 120.500 0.045 0.000 4.556 121 R HA 0.203 4.544 4.340 0.001 0.000 0.197 121 R C -0.412 175.915 176.300 0.045 0.000 1.791 121 R CA -0.118 56.003 56.100 0.036 0.000 1.526 121 R CB -0.031 30.288 30.300 0.030 0.000 1.410 121 R HN -0.144 nan 8.270 nan 0.000 0.826 122 V N 3.063 123.013 119.914 0.060 0.000 2.470 122 V HA 0.026 4.147 4.120 0.001 0.000 0.276 122 V C 1.365 177.492 176.094 0.055 0.000 1.040 122 V CA 0.190 62.538 62.300 0.081 0.000 1.008 122 V CB 1.060 32.951 31.823 0.114 0.000 0.990 122 V HN 0.638 nan 8.190 nan 0.000 0.477 123 L N 3.910 125.160 121.223 0.046 0.000 2.470 123 L HA 0.320 4.660 4.340 0.001 0.000 0.219 123 L C 0.436 177.273 176.870 -0.055 0.000 1.071 123 L CA 0.627 55.470 54.840 0.004 0.000 0.850 123 L CB 0.098 42.161 42.059 0.006 0.000 1.040 123 L HN 0.475 nan 8.230 nan 0.000 0.475 124 M N -1.031 118.517 119.600 -0.087 0.000 2.572 124 M HA 0.346 4.826 4.480 0.001 0.000 0.299 124 M C -0.469 175.665 176.300 -0.277 0.000 1.205 124 M CA -0.696 54.382 55.300 -0.370 0.000 0.876 124 M CB 2.277 34.440 32.600 -0.728 0.000 1.728 124 M HN -0.083 nan 8.290 nan 0.000 0.458 125 Y N -0.401 119.934 120.300 0.059 0.000 2.910 125 Y HA -0.053 4.498 4.550 0.001 0.000 0.465 125 Y C 1.069 177.005 175.900 0.059 0.000 1.206 125 Y CA 1.378 59.515 58.100 0.063 0.000 2.474 125 Y CB -2.089 36.424 38.460 0.089 0.000 1.242 125 Y HN 1.143 nan 8.280 nan 0.000 0.634 126 G N -1.248 107.705 108.800 0.255 0.000 2.545 126 G HA2 0.075 4.036 3.960 0.001 0.000 0.216 126 G HA3 0.075 4.036 3.960 0.001 0.000 0.216 126 G C 0.761 175.653 174.900 -0.014 0.000 1.314 126 G CA 1.171 46.348 45.100 0.128 0.000 0.906 126 G HN 1.948 nan 8.290 nan 0.000 0.563 127 S N -0.229 115.471 115.700 0.001 0.000 2.453 127 S HA 0.087 4.558 4.470 0.001 0.000 0.231 127 S C 0.770 175.348 174.600 -0.037 0.000 1.005 127 S CA 1.708 59.884 58.200 -0.040 0.000 0.949 127 S CB -0.168 63.030 63.200 -0.002 0.000 0.774 127 S HN 0.726 nan 8.310 nan 0.000 0.510 128 E N 1.794 121.997 120.200 0.005 0.000 2.166 128 E HA 0.331 4.682 4.350 0.001 0.000 0.279 128 E C -0.891 175.732 176.600 0.038 0.000 1.095 128 E CA -0.090 56.328 56.400 0.030 0.000 0.888 128 E CB 0.492 30.218 29.700 0.044 0.000 1.041 128 E HN 0.449 nan 8.360 nan 0.000 0.414 129 L N 3.665 124.923 121.223 0.057 0.000 2.295 129 L HA 0.308 4.649 4.340 0.001 0.000 0.285 129 L C 0.200 177.210 176.870 0.234 0.000 1.035 129 L CA -0.985 53.903 54.840 0.081 0.000 0.806 129 L CB 0.974 43.034 42.059 0.003 0.000 1.214 129 L HN 0.414 nan 8.230 nan 0.000 0.426 130 D N 1.327 121.822 120.400 0.157 0.000 2.354 130 D HA 0.174 4.814 4.640 0.001 0.000 0.247 130 D C 0.880 176.956 176.300 -0.372 0.000 1.138 130 D CA -0.160 53.829 54.000 -0.018 0.000 0.958 130 D CB 1.613 42.416 40.800 0.004 0.000 1.144 130 D HN 0.615 nan 8.370 nan 0.000 0.458 131 A N 1.298 123.606 122.820 -0.853 0.000 2.032 131 A HA -0.202 4.119 4.320 0.001 0.000 0.221 131 A C 1.418 178.602 177.584 -0.667 0.000 1.165 131 A CA 1.742 52.868 52.037 -1.519 0.000 0.645 131 A CB -0.384 18.100 19.000 -0.860 0.000 0.807 131 A HN 0.666 nan 8.150 nan 0.000 0.453 132 D N -1.562 118.662 120.400 -0.293 0.000 2.349 132 D HA -0.058 4.583 4.640 0.001 0.000 0.215 132 D C 0.572 176.846 176.300 -0.045 0.000 1.016 132 D CA -0.117 53.812 54.000 -0.118 0.000 0.870 132 D CB -0.700 40.069 40.800 -0.051 0.000 0.917 132 D HN 0.626 nan 8.370 nan 0.000 0.524 133 H N 1.503 120.530 119.070 -0.071 0.000 2.848 133 H HA 0.087 4.644 4.556 0.001 0.000 0.341 133 H C -1.485 173.746 175.328 -0.162 0.000 1.060 133 H CA -0.867 55.154 56.048 -0.045 0.000 1.444 133 H CB 1.408 31.224 29.762 0.089 0.000 1.446 133 H HN -0.250 nan 8.280 nan 0.000 0.583 134 P HA -0.126 nan 4.420 nan 0.000 0.217 134 P C 0.758 177.701 177.300 -0.595 0.000 1.148 134 P CA 1.938 64.690 63.100 -0.581 0.000 0.834 134 P CB 0.302 31.492 31.700 -0.850 0.000 0.783 135 G N -2.663 105.972 108.800 -0.276 0.000 3.502 135 G HA2 -0.044 3.916 3.960 0.001 0.000 0.267 135 G HA3 -0.044 3.916 3.960 0.001 0.000 0.267 135 G C 0.776 175.703 174.900 0.044 0.000 1.090 135 G CA -0.332 44.473 45.100 -0.491 0.000 0.795 135 G HN 0.094 nan 8.290 nan 0.000 0.535 136 F N 1.634 121.577 119.950 -0.011 0.000 2.126 136 F HA 0.008 4.536 4.527 0.001 0.000 0.299 136 F C 2.046 177.848 175.800 0.003 0.000 1.096 136 F CA 1.356 59.368 58.000 0.019 0.000 1.255 136 F CB 0.337 39.352 39.000 0.025 0.000 0.997 136 F HN 0.065 nan 8.300 nan 0.000 0.479 137 K N -0.260 120.095 120.400 -0.074 0.000 2.446 137 K HA 0.016 4.336 4.320 0.001 0.000 0.203 137 K C -0.308 176.243 176.600 -0.082 0.000 1.027 137 K CA 0.017 56.219 56.287 -0.142 0.000 1.166 137 K CB -0.103 32.385 32.500 -0.020 0.000 0.869 137 K HN 0.061 nan 8.250 nan 0.000 0.504 138 D N 1.214 121.591 120.400 -0.037 0.000 2.443 138 D HA 0.051 4.692 4.640 0.001 0.000 0.221 138 D C 0.493 176.842 176.300 0.081 0.000 1.097 138 D CA -0.113 53.931 54.000 0.074 0.000 0.865 138 D CB 0.558 41.490 40.800 0.220 0.000 1.034 138 D HN -0.064 nan 8.370 nan 0.000 0.511 139 N N 2.815 121.530 118.700 0.026 0.000 2.069 139 N HA -0.151 4.590 4.740 0.001 0.000 0.191 139 N C 1.670 177.206 175.510 0.043 0.000 1.031 139 N CA 1.003 54.056 53.050 0.005 0.000 0.852 139 N CB 0.275 38.755 38.487 -0.011 0.000 1.018 139 N HN 0.264 nan 8.380 nan 0.000 0.423 140 V N 0.498 120.459 119.914 0.078 0.000 2.343 140 V HA -0.229 3.891 4.120 0.001 0.000 0.247 140 V C 2.108 178.283 176.094 0.135 0.000 1.051 140 V CA 1.604 63.955 62.300 0.085 0.000 1.036 140 V CB -0.834 31.044 31.823 0.092 0.000 0.654 140 V HN 0.330 nan 8.190 nan 0.000 0.451 141 Y N 1.067 121.422 120.300 0.091 0.000 2.200 141 Y HA -0.177 4.374 4.550 0.001 0.000 0.290 141 Y C 2.702 178.656 175.900 0.090 0.000 1.137 141 Y CA 1.589 59.774 58.100 0.141 0.000 1.163 141 Y CB -0.212 38.405 38.460 0.262 0.000 0.988 141 Y HN 0.094 nan 8.280 nan 0.000 0.518 142 R N 0.177 120.722 120.500 0.075 0.000 2.083 142 R HA -0.172 4.168 4.340 0.001 0.000 0.237 142 R C 2.237 178.498 176.300 -0.065 0.000 1.137 142 R CA 1.948 58.026 56.100 -0.037 0.000 0.951 142 R CB -0.241 30.039 30.300 -0.034 0.000 0.851 142 R HN 0.325 nan 8.270 nan 0.000 0.434 143 K N -0.098 120.282 120.400 -0.033 0.000 2.097 143 K HA -0.152 4.169 4.320 0.001 0.000 0.205 143 K C 2.166 178.752 176.600 -0.023 0.000 1.050 143 K CA 1.052 57.322 56.287 -0.028 0.000 0.938 143 K CB -0.105 32.378 32.500 -0.028 0.000 0.718 143 K HN -0.077 nan 8.250 nan 0.000 0.442 144 R N 1.401 121.877 120.500 -0.039 0.000 2.081 144 R HA -0.044 4.297 4.340 0.001 0.000 0.235 144 R C 2.035 178.387 176.300 0.086 0.000 1.131 144 R CA 1.363 57.462 56.100 -0.003 0.000 0.960 144 R CB -0.077 30.241 30.300 0.030 0.000 0.856 144 R HN 0.002 nan 8.270 nan 0.000 0.436 145 R N 0.495 120.950 120.500 -0.076 0.000 2.115 145 R HA -0.049 4.292 4.340 0.001 0.000 0.230 145 R C 1.906 178.224 176.300 0.030 0.000 1.111 145 R CA 0.848 56.913 56.100 -0.059 0.000 0.976 145 R CB -0.384 29.718 30.300 -0.330 0.000 0.870 145 R HN 0.141 nan 8.270 nan 0.000 0.445 146 K N 0.359 120.765 120.400 0.011 0.000 2.097 146 K HA -0.148 4.172 4.320 0.001 0.000 0.205 146 K C 1.979 178.616 176.600 0.061 0.000 1.050 146 K CA 1.056 57.360 56.287 0.029 0.000 0.938 146 K CB -0.396 32.113 32.500 0.015 0.000 0.718 146 K HN 0.137 nan 8.250 nan 0.000 0.442 147 Y N 0.483 120.737 120.300 -0.076 0.000 2.089 147 Y HA -0.218 4.333 4.550 0.001 0.000 0.282 147 Y C 2.018 177.854 175.900 -0.105 0.000 1.139 147 Y CA 1.892 59.903 58.100 -0.148 0.000 1.123 147 Y CB -0.859 37.423 38.460 -0.296 0.000 0.980 147 Y HN -0.023 nan 8.280 nan 0.000 0.493 148 F N 0.158 120.011 119.950 -0.162 0.000 2.126 148 F HA -0.217 4.310 4.527 0.001 0.000 0.299 148 F C 2.651 178.398 175.800 -0.089 0.000 1.096 148 F CA 1.230 59.118 58.000 -0.187 0.000 1.255 148 F CB -0.795 38.261 39.000 0.094 0.000 0.997 148 F HN 0.210 nan 8.300 nan 0.000 0.479 149 A N -0.043 122.874 122.820 0.162 0.000 1.902 149 A HA -0.212 4.109 4.320 0.001 0.000 0.217 149 A C 1.899 179.517 177.584 0.056 0.000 1.181 149 A CA 2.104 54.212 52.037 0.119 0.000 0.623 149 A CB -0.781 18.269 19.000 0.084 0.000 0.818 149 A HN 0.269 nan 8.150 nan 0.000 0.443 150 D N 0.066 120.464 120.400 -0.003 0.000 2.144 150 D HA -0.104 4.537 4.640 0.001 0.000 0.199 150 D C 1.949 178.228 176.300 -0.036 0.000 0.984 150 D CA 0.908 54.898 54.000 -0.017 0.000 0.834 150 D CB -0.345 40.441 40.800 -0.023 0.000 0.955 150 D HN 0.456 nan 8.370 nan 0.000 0.465 151 L N 0.544 121.692 121.223 -0.126 0.000 2.042 151 L HA -0.174 4.166 4.340 0.001 0.000 0.210 151 L C 2.486 179.378 176.870 0.037 0.000 1.076 151 L CA 1.210 55.991 54.840 -0.098 0.000 0.749 151 L CB -0.396 41.529 42.059 -0.224 0.000 0.893 151 L HN -0.003 nan 8.230 nan 0.000 0.432 152 A N -0.551 122.306 122.820 0.062 0.000 1.897 152 A HA -0.162 4.158 4.320 0.001 0.000 0.215 152 A C 2.282 179.950 177.584 0.141 0.000 1.181 152 A CA 1.195 53.296 52.037 0.108 0.000 0.620 152 A CB -0.301 18.773 19.000 0.124 0.000 0.821 152 A HN 0.235 nan 8.150 nan 0.000 0.443 153 M N 0.552 120.214 119.600 0.104 0.000 2.159 153 M HA -0.092 4.388 4.480 0.001 0.000 0.263 153 M C 1.181 177.533 176.300 0.086 0.000 1.063 153 M CA 1.149 56.504 55.300 0.092 0.000 1.110 153 M CB -1.499 31.140 32.600 0.064 0.000 1.374 153 M HN 0.384 nan 8.290 nan 0.000 0.411 154 N N -0.608 118.138 118.700 0.077 0.000 2.463 154 N HA -0.054 4.687 4.740 0.001 0.000 0.181 154 N C 0.322 175.875 175.510 0.072 0.000 1.078 154 N CA 0.105 53.188 53.050 0.055 0.000 0.902 154 N CB -0.194 38.311 38.487 0.029 0.000 0.970 154 N HN 0.354 nan 8.380 nan 0.000 0.451 155 Y N 2.178 122.479 120.300 0.002 0.000 2.497 155 Y HA 0.049 4.599 4.550 0.001 0.000 0.334 155 Y C 0.021 175.921 175.900 0.001 0.000 1.199 155 Y CA 0.237 58.338 58.100 0.003 0.000 1.425 155 Y CB 0.485 38.956 38.460 0.019 0.000 1.291 155 Y HN -0.267 nan 8.280 nan 0.000 0.562 156 K N 4.163 124.110 120.400 -0.755 0.000 2.469 156 K HA 0.148 4.468 4.320 0.001 0.000 0.254 156 K C -1.467 174.684 176.600 -0.749 0.000 0.939 156 K CA -1.138 54.848 56.287 -0.502 0.000 0.812 156 K CB 1.242 33.574 32.500 -0.281 0.000 1.301 156 K HN 0.857 nan 8.250 nan 0.000 0.433 157 H N -0.028 118.821 119.070 -0.368 0.000 3.094 157 H HA 0.170 4.727 4.556 0.001 0.000 0.320 157 H C 1.218 176.408 175.328 -0.230 0.000 1.000 157 H CA 2.619 58.535 56.048 -0.221 0.000 1.413 157 H CB 0.210 29.903 29.762 -0.115 0.000 1.405 157 H HN 0.859 nan 8.280 nan 0.000 0.586 158 G N 3.835 112.102 108.800 -0.889 0.000 2.284 158 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 158 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 158 G C -0.090 174.612 174.900 -0.329 0.000 1.009 158 G CA 0.058 44.802 45.100 -0.593 0.000 0.625 158 G HN 0.702 nan 8.290 nan 0.000 0.501 159 D N 2.687 122.852 120.400 -0.393 0.000 2.372 159 D HA 0.500 5.141 4.640 0.001 0.000 0.243 159 D C -2.066 174.236 176.300 0.004 0.000 1.121 159 D CA -0.770 53.085 54.000 -0.241 0.000 0.898 159 D CB 0.890 41.456 40.800 -0.389 0.000 1.202 159 D HN 0.154 nan 8.370 nan 0.000 0.428 160 P HA 0.195 nan 4.420 nan 0.000 0.275 160 P C -0.118 177.298 177.300 0.194 0.000 1.228 160 P CA -0.320 62.839 63.100 0.098 0.000 0.786 160 P CB 0.634 32.365 31.700 0.051 0.000 0.927 161 I N 4.457 125.143 120.570 0.194 0.000 2.517 161 I HA 0.073 4.243 4.170 0.001 0.000 0.285 161 I C -1.828 174.351 176.117 0.104 0.000 1.106 161 I CA -1.772 59.620 61.300 0.154 0.000 1.402 161 I CB 0.026 38.038 38.000 0.020 0.000 1.399 161 I HN 0.176 nan 8.210 nan 0.000 0.535 162 P HA -0.013 nan 4.420 nan 0.000 0.260 162 P C -0.752 176.572 177.300 0.040 0.000 1.172 162 P CA 0.296 63.432 63.100 0.059 0.000 0.760 162 P CB 0.322 32.044 31.700 0.037 0.000 0.773 163 K N 1.783 122.202 120.400 0.031 0.000 2.144 163 K HA 0.483 4.804 4.320 0.001 0.000 0.270 163 K C -0.530 176.053 176.600 -0.028 0.000 1.005 163 K CA -0.729 55.570 56.287 0.020 0.000 0.932 163 K CB 1.013 33.529 32.500 0.027 0.000 1.021 163 K HN 0.157 nan 8.250 nan 0.000 0.462 164 V N 1.831 121.675 119.914 -0.117 0.000 2.656 164 V HA 0.155 4.275 4.120 0.001 0.000 0.307 164 V C -0.432 175.423 176.094 -0.398 0.000 1.051 164 V CA -0.855 61.276 62.300 -0.282 0.000 0.893 164 V CB 1.731 33.291 31.823 -0.439 0.000 0.999 164 V HN 0.747 nan 8.190 nan 0.000 0.426 165 E N 3.381 123.426 120.200 -0.257 0.000 2.052 165 E HA 0.336 4.687 4.350 0.001 0.000 0.283 165 E C -1.043 175.457 176.600 -0.167 0.000 1.071 165 E CA -0.369 55.947 56.400 -0.139 0.000 0.851 165 E CB 0.371 30.025 29.700 -0.076 0.000 1.066 165 E HN 0.495 nan 8.360 nan 0.000 0.396 166 F N 2.067 122.055 119.950 0.063 0.000 2.459 166 F HA 0.042 4.569 4.527 0.001 0.000 0.346 166 F C 1.575 177.415 175.800 0.067 0.000 1.128 166 F CA -0.274 57.785 58.000 0.097 0.000 1.268 166 F CB 0.712 39.755 39.000 0.072 0.000 1.161 166 F HN 0.320 nan 8.300 nan 0.000 0.583 167 T N -1.375 113.339 114.554 0.266 0.000 2.788 167 T HA 0.143 4.493 4.350 0.001 0.000 0.287 167 T C 0.971 175.766 174.700 0.159 0.000 1.007 167 T CA -0.644 61.552 62.100 0.161 0.000 1.005 167 T CB 0.822 69.771 68.868 0.135 0.000 1.012 167 T HN 0.710 nan 8.240 nan 0.000 0.530 168 E N 0.575 120.839 120.200 0.106 0.000 2.110 168 E HA -0.171 4.180 4.350 0.001 0.000 0.193 168 E C 2.070 178.727 176.600 0.095 0.000 0.988 168 E CA 1.520 57.976 56.400 0.092 0.000 0.804 168 E CB -0.068 29.670 29.700 0.063 0.000 0.745 168 E HN 0.759 nan 8.360 nan 0.000 0.458 169 E N 1.064 121.318 120.200 0.090 0.000 2.051 169 E HA -0.181 4.169 4.350 0.001 0.000 0.192 169 E C 1.865 178.529 176.600 0.107 0.000 0.991 169 E CA 1.173 57.616 56.400 0.073 0.000 0.799 169 E CB -0.104 29.627 29.700 0.051 0.000 0.748 169 E HN 0.301 nan 8.360 nan 0.000 0.449 170 E N 0.374 120.675 120.200 0.169 0.000 2.077 170 E HA -0.136 4.214 4.350 0.001 0.000 0.193 170 E C 2.141 178.841 176.600 0.166 0.000 0.989 170 E CA 0.884 57.410 56.400 0.209 0.000 0.800 170 E CB -0.168 29.740 29.700 0.346 0.000 0.746 170 E HN 0.269 nan 8.360 nan 0.000 0.452 171 I N 1.245 121.908 120.570 0.155 0.000 2.226 171 I HA -0.272 3.899 4.170 0.001 0.000 0.245 171 I C 2.233 178.478 176.117 0.213 0.000 1.100 171 I CA 1.209 62.600 61.300 0.151 0.000 1.374 171 I CB -0.185 37.892 38.000 0.129 0.000 1.057 171 I HN 0.033 nan 8.210 nan 0.000 0.413 172 K N 0.142 120.629 120.400 0.144 0.000 2.097 172 K HA -0.105 4.216 4.320 0.001 0.000 0.205 172 K C 2.099 178.756 176.600 0.094 0.000 1.050 172 K CA 1.683 58.034 56.287 0.107 0.000 0.938 172 K CB -0.269 32.267 32.500 0.061 0.000 0.718 172 K HN 0.285 nan 8.250 nan 0.000 0.442 173 T N 1.028 115.641 114.554 0.099 0.000 2.708 173 T HA -0.188 4.162 4.350 0.001 0.000 0.266 173 T C 1.267 176.043 174.700 0.128 0.000 1.037 173 T CA 1.197 63.342 62.100 0.074 0.000 1.146 173 T CB -0.292 68.626 68.868 0.082 0.000 0.865 173 T HN 0.494 nan 8.240 nan 0.000 0.435 174 W N 2.324 123.629 121.300 0.008 0.000 2.338 174 W HA -0.102 4.558 4.660 0.001 0.000 0.304 174 W C 2.141 178.719 176.519 0.099 0.000 1.212 174 W CA 1.193 58.544 57.345 0.011 0.000 1.264 174 W CB -0.981 28.424 29.460 -0.091 0.000 1.142 174 W HN 0.332 nan 8.180 nan 0.000 0.512 175 G N 0.746 109.594 108.800 0.081 0.000 2.440 175 G HA2 -0.291 3.670 3.960 0.001 0.000 0.218 175 G HA3 -0.291 3.670 3.960 0.001 0.000 0.218 175 G C 1.485 176.343 174.900 -0.070 0.000 1.154 175 G CA 1.895 46.995 45.100 -0.000 0.000 0.767 175 G HN 0.320 nan 8.290 nan 0.000 0.552 176 T N 0.781 115.319 114.554 -0.027 0.000 2.737 176 T HA -0.094 4.257 4.350 0.001 0.000 0.265 176 T C 2.575 177.291 174.700 0.027 0.000 1.038 176 T CA 1.226 63.323 62.100 -0.006 0.000 1.144 176 T CB -0.265 68.584 68.868 -0.032 0.000 0.866 176 T HN 0.067 nan 8.240 nan 0.000 0.434 177 V N 1.383 121.295 119.914 -0.002 0.000 2.261 177 V HA -0.126 3.994 4.120 0.001 0.000 0.246 177 V C 2.093 178.144 176.094 -0.073 0.000 1.047 177 V CA 1.556 63.866 62.300 0.016 0.000 1.015 177 V CB -0.743 31.076 31.823 -0.006 0.000 0.642 177 V HN 0.379 nan 8.190 nan 0.000 0.446 178 F N 1.457 121.112 119.950 -0.492 0.000 2.102 178 F HA -0.149 4.378 4.527 0.001 0.000 0.298 178 F C 2.622 178.252 175.800 -0.283 0.000 1.105 178 F CA 2.070 59.750 58.000 -0.533 0.000 1.239 178 F CB -0.708 37.722 39.000 -0.950 0.000 0.991 178 F HN 0.021 nan 8.300 nan 0.000 0.474 179 R N 0.381 120.726 120.500 -0.258 0.000 2.070 179 R HA -0.161 4.179 4.340 0.001 0.000 0.233 179 R C 2.072 178.238 176.300 -0.224 0.000 1.137 179 R CA 1.839 57.761 56.100 -0.296 0.000 0.945 179 R CB -0.405 29.791 30.300 -0.174 0.000 0.845 179 R HN 0.215 nan 8.270 nan 0.000 0.430 180 E N 0.854 120.970 120.200 -0.139 0.000 2.051 180 E HA -0.178 4.172 4.350 0.001 0.000 0.192 180 E C 2.190 178.626 176.600 -0.272 0.000 0.991 180 E CA 1.132 57.437 56.400 -0.158 0.000 0.799 180 E CB -0.261 29.388 29.700 -0.084 0.000 0.748 180 E HN 0.423 nan 8.360 nan 0.000 0.449 181 L N 0.875 121.916 121.223 -0.302 0.000 2.093 181 L HA -0.144 4.196 4.340 0.001 0.000 0.208 181 L C 2.197 178.508 176.870 -0.931 0.000 1.085 181 L CA 0.889 55.390 54.840 -0.565 0.000 0.755 181 L CB -0.384 41.411 42.059 -0.439 0.000 0.904 181 L HN 0.093 nan 8.230 nan 0.000 0.435 182 N N 0.320 118.690 118.700 -0.550 0.000 2.453 182 N HA -0.153 4.587 4.740 0.001 0.000 0.183 182 N C 1.596 176.956 175.510 -0.251 0.000 1.041 182 N CA 0.969 53.820 53.050 -0.332 0.000 0.900 182 N CB 0.103 38.449 38.487 -0.235 0.000 0.961 182 N HN 0.223 nan 8.380 nan 0.000 0.443 183 K N -0.562 119.666 120.400 -0.286 0.000 2.296 183 K HA 0.057 4.378 4.320 0.001 0.000 0.200 183 K C 1.345 177.836 176.600 -0.182 0.000 1.048 183 K CA 0.643 56.815 56.287 -0.191 0.000 0.966 183 K CB 0.194 32.586 32.500 -0.180 0.000 0.754 183 K HN 0.255 nan 8.250 nan 0.000 0.466 184 L N -0.725 120.310 121.223 -0.313 0.000 2.354 184 L HA 0.011 4.352 4.340 0.001 0.000 0.212 184 L C 1.762 178.594 176.870 -0.065 0.000 1.091 184 L CA 0.206 54.850 54.840 -0.327 0.000 0.828 184 L CB -0.268 41.423 42.059 -0.614 0.000 0.973 184 L HN 0.039 nan 8.230 nan 0.000 0.461 185 Y N 0.636 120.926 120.300 -0.016 0.000 2.114 185 Y HA -0.168 4.383 4.550 0.001 0.000 0.282 185 Y C -0.035 175.922 175.900 0.095 0.000 1.165 185 Y CA 0.840 58.977 58.100 0.060 0.000 1.148 185 Y CB -2.365 36.180 38.460 0.142 0.000 0.972 185 Y HN 0.164 nan 8.280 nan 0.000 0.504 186 P HA -0.168 nan 4.420 nan 0.000 0.216 186 P C 1.552 178.924 177.300 0.122 0.000 1.154 186 P CA 3.016 66.204 63.100 0.146 0.000 0.865 186 P CB -0.217 31.538 31.700 0.091 0.000 0.789 187 T N -6.914 107.734 114.554 0.155 0.000 3.022 187 T HA 0.082 4.433 4.350 0.001 0.000 0.250 187 T C 1.285 175.995 174.700 0.017 0.000 1.060 187 T CA 0.487 62.639 62.100 0.086 0.000 1.013 187 T CB -0.655 68.254 68.868 0.069 0.000 0.982 187 T HN 0.124 nan 8.240 nan 0.000 0.508 188 H N 1.325 120.407 119.070 0.019 0.000 2.681 188 H HA 0.691 5.247 4.556 0.001 0.000 0.268 188 H C 1.183 176.514 175.328 0.006 0.000 0.967 188 H CA 0.073 56.120 56.048 -0.002 0.000 1.233 188 H CB 0.148 29.898 29.762 -0.019 0.000 1.445 188 H HN 0.529 nan 8.280 nan 0.000 0.494 189 A N 1.085 124.007 122.820 0.170 0.000 2.340 189 A HA 0.393 4.713 4.320 0.001 0.000 0.268 189 A C 0.575 178.199 177.584 0.068 0.000 1.100 189 A CA -0.342 51.735 52.037 0.066 0.000 0.803 189 A CB -0.086 18.929 19.000 0.024 0.000 1.043 189 A HN 0.602 nan 8.150 nan 0.000 0.488 190 C N 1.881 121.217 119.300 0.061 0.000 2.703 190 C HA 0.364 4.825 4.460 0.001 0.000 0.411 190 C C 1.880 176.899 174.990 0.048 0.000 1.290 190 C CA -0.150 58.897 59.018 0.047 0.000 2.054 190 C CB -0.290 27.484 27.740 0.057 0.000 2.732 190 C HN 1.067 nan 8.230 nan 0.000 0.650 191 R N 1.184 121.680 120.500 -0.006 0.000 2.127 191 R HA -0.143 4.197 4.340 0.001 0.000 0.238 191 R C 1.396 177.689 176.300 -0.012 0.000 1.134 191 R CA 2.228 58.322 56.100 -0.010 0.000 0.975 191 R CB -0.520 29.757 30.300 -0.038 0.000 0.865 191 R HN 0.853 nan 8.270 nan 0.000 0.447 192 E N 0.344 120.529 120.200 -0.025 0.000 2.153 192 E HA -0.192 4.158 4.350 0.001 0.000 0.194 192 E C 1.578 178.186 176.600 0.012 0.000 0.988 192 E CA 1.321 57.722 56.400 0.002 0.000 0.811 192 E CB -0.332 29.398 29.700 0.050 0.000 0.746 192 E HN 0.471 nan 8.360 nan 0.000 0.466 193 Y N 0.782 121.030 120.300 -0.087 0.000 2.184 193 Y HA -0.098 4.452 4.550 0.001 0.000 0.290 193 Y C 1.733 177.538 175.900 -0.158 0.000 1.129 193 Y CA 1.320 59.326 58.100 -0.156 0.000 1.144 193 Y CB -0.121 38.227 38.460 -0.187 0.000 0.995 193 Y HN -0.048 nan 8.280 nan 0.000 0.513 194 L N 0.556 121.770 121.223 -0.016 0.000 2.127 194 L HA -0.249 4.092 4.340 0.001 0.000 0.211 194 L C 2.518 179.314 176.870 -0.124 0.000 1.089 194 L CA 1.885 56.684 54.840 -0.067 0.000 0.757 194 L CB -0.536 41.541 42.059 0.030 0.000 0.899 194 L HN 0.203 nan 8.230 nan 0.000 0.434 195 K N -0.127 120.211 120.400 -0.103 0.000 2.217 195 K HA -0.098 4.223 4.320 0.001 0.000 0.202 195 K C 1.702 178.232 176.600 -0.116 0.000 1.051 195 K CA 0.945 57.183 56.287 -0.082 0.000 0.952 195 K CB 0.184 32.655 32.500 -0.048 0.000 0.736 195 K HN 0.347 nan 8.250 nan 0.000 0.453 196 N N 0.643 119.222 118.700 -0.202 0.000 2.432 196 N HA -0.081 4.660 4.740 0.001 0.000 0.174 196 N C 1.693 176.996 175.510 -0.345 0.000 1.037 196 N CA 0.323 53.241 53.050 -0.220 0.000 0.892 196 N CB 0.045 38.402 38.487 -0.216 0.000 1.049 196 N HN 0.095 nan 8.380 nan 0.000 0.442 197 L N 2.739 123.623 121.223 -0.565 0.000 2.042 197 L HA -0.026 4.315 4.340 0.001 0.000 0.210 197 L C -1.015 175.622 176.870 -0.389 0.000 1.076 197 L CA 2.072 56.541 54.840 -0.619 0.000 0.749 197 L CB -1.402 40.210 42.059 -0.745 0.000 0.893 197 L HN -0.005 nan 8.230 nan 0.000 0.432 198 P HA -0.152 nan 4.420 nan 0.000 0.217 198 P C 1.905 179.145 177.300 -0.101 0.000 1.150 198 P CA 1.036 64.062 63.100 -0.123 0.000 0.832 198 P CB -0.047 31.612 31.700 -0.067 0.000 0.787 199 L N -0.821 120.354 121.223 -0.080 0.000 1.976 199 L HA -0.145 4.195 4.340 0.001 0.000 0.209 199 L C 2.149 178.936 176.870 -0.139 0.000 1.071 199 L CA 1.928 56.798 54.840 0.051 0.000 0.746 199 L CB -1.435 40.702 42.059 0.129 0.000 0.890 199 L HN -0.113 nan 8.230 nan 0.000 0.432 200 L N -0.851 120.136 121.223 -0.393 0.000 2.042 200 L HA -0.215 4.126 4.340 0.001 0.000 0.210 200 L C 2.568 179.154 176.870 -0.472 0.000 1.076 200 L CA 1.919 56.357 54.840 -0.670 0.000 0.749 200 L CB -1.542 40.106 42.059 -0.685 0.000 0.893 200 L HN 0.350 nan 8.230 nan 0.000 0.432 201 S N -0.506 114.924 115.700 -0.451 0.000 2.370 201 S HA -0.237 4.234 4.470 0.001 0.000 0.226 201 S C 1.956 176.540 174.600 -0.026 0.000 1.033 201 S CA 1.577 59.694 58.200 -0.139 0.000 1.011 201 S CB -0.094 63.074 63.200 -0.053 0.000 0.852 201 S HN 0.381 nan 8.310 nan 0.000 0.457 202 K N 0.079 120.413 120.400 -0.110 0.000 2.001 202 K HA -0.086 4.235 4.320 0.001 0.000 0.208 202 K C 1.621 178.040 176.600 -0.302 0.000 1.048 202 K CA 1.352 57.509 56.287 -0.216 0.000 0.932 202 K CB -0.244 32.053 32.500 -0.339 0.000 0.715 202 K HN 0.386 nan 8.250 nan 0.000 0.437 203 Y N -0.501 119.700 120.300 -0.165 0.000 2.519 203 Y HA -0.024 4.527 4.550 0.001 0.000 0.287 203 Y C 1.879 177.699 175.900 -0.133 0.000 1.128 203 Y CA 0.204 58.220 58.100 -0.140 0.000 1.282 203 Y CB 0.195 38.564 38.460 -0.151 0.000 1.027 203 Y HN 0.156 nan 8.280 nan 0.000 0.551 204 C N -1.155 118.130 119.300 -0.026 0.000 3.183 204 C HA 0.554 5.015 4.460 0.001 0.000 0.285 204 C C 1.657 176.685 174.990 0.063 0.000 1.313 204 C CA 0.153 59.193 59.018 0.036 0.000 1.711 204 C CB -0.299 27.478 27.740 0.062 0.000 2.135 204 C HN 0.719 nan 8.230 nan 0.000 0.651 205 G N 0.584 109.433 108.800 0.083 0.000 2.204 205 G HA2 -0.260 3.701 3.960 0.001 0.000 0.244 205 G HA3 -0.260 3.701 3.960 0.001 0.000 0.244 205 G C -0.380 174.586 174.900 0.111 0.000 1.062 205 G CA -0.412 44.730 45.100 0.069 0.000 0.798 205 G HN 0.526 nan 8.290 nan 0.000 0.496 206 Y N 0.858 121.165 120.300 0.012 0.000 2.637 206 Y HA 0.515 5.065 4.550 0.001 0.000 0.350 206 Y C 1.351 177.458 175.900 0.346 0.000 1.069 206 Y CA 0.193 58.358 58.100 0.108 0.000 1.397 206 Y CB 0.428 38.907 38.460 0.032 0.000 1.163 206 Y HN 0.340 nan 8.280 nan 0.000 0.527 207 R N 1.582 122.416 120.500 0.556 0.000 2.774 207 R HA 0.235 4.576 4.340 0.001 0.000 0.272 207 R C 0.692 177.410 176.300 0.697 0.000 1.000 207 R CA -0.952 55.479 56.100 0.553 0.000 0.906 207 R CB 1.590 32.059 30.300 0.280 0.000 1.227 207 R HN 0.571 nan 8.270 nan 0.000 0.468 208 E N 0.875 121.341 120.200 0.443 0.000 2.209 208 E HA -0.193 4.158 4.350 0.001 0.000 0.196 208 E C 0.356 177.166 176.600 0.349 0.000 0.993 208 E CA 1.483 58.084 56.400 0.334 0.000 0.819 208 E CB 0.157 29.904 29.700 0.077 0.000 0.745 208 E HN 0.487 nan 8.360 nan 0.000 0.477 209 D N -0.536 120.028 120.400 0.273 0.000 2.424 209 D HA 0.030 4.671 4.640 0.001 0.000 0.220 209 D C -0.454 175.940 176.300 0.157 0.000 1.150 209 D CA -0.182 53.937 54.000 0.198 0.000 0.831 209 D CB -0.157 40.718 40.800 0.125 0.000 0.981 209 D HN -0.086 nan 8.370 nan 0.000 0.500 210 N N 0.124 118.924 118.700 0.168 0.000 2.455 210 N HA 0.292 5.032 4.740 0.001 0.000 0.285 210 N C -1.626 173.680 175.510 -0.339 0.000 1.080 210 N CA -0.494 52.544 53.050 -0.021 0.000 0.932 210 N CB 1.715 40.210 38.487 0.013 0.000 1.610 210 N HN -0.063 nan 8.380 nan 0.000 0.493 211 I N 3.824 124.007 120.570 -0.646 0.000 2.325 211 I HA 0.336 4.506 4.170 0.001 0.000 0.291 211 I C -1.873 173.743 176.117 -0.834 0.000 1.019 211 I CA -1.911 58.609 61.300 -1.299 0.000 1.302 211 I CB 1.192 38.233 38.000 -1.598 0.000 1.401 211 I HN 0.382 nan 8.210 nan 0.000 0.485 212 P HA -0.003 nan 4.420 nan 0.000 0.266 212 P C -0.862 176.240 177.300 -0.330 0.000 1.195 212 P CA -0.209 62.550 63.100 -0.568 0.000 0.768 212 P CB 0.376 31.569 31.700 -0.845 0.000 0.838 213 Q N 2.251 121.986 119.800 -0.108 0.000 2.286 213 Q HA 0.154 4.495 4.340 0.001 0.000 0.257 213 Q C 1.416 177.420 176.000 0.006 0.000 0.941 213 Q CA -0.179 55.639 55.803 0.024 0.000 0.912 213 Q CB 0.869 29.643 28.738 0.060 0.000 1.192 213 Q HN 0.476 nan 8.270 nan 0.000 0.410 214 L N 1.355 122.598 121.223 0.033 0.000 2.043 214 L HA -0.279 4.062 4.340 0.001 0.000 0.212 214 L C 2.096 178.996 176.870 0.051 0.000 1.075 214 L CA 1.489 56.347 54.840 0.030 0.000 0.752 214 L CB -0.287 41.789 42.059 0.029 0.000 0.891 214 L HN 0.640 nan 8.230 nan 0.000 0.432 215 E N 0.680 120.914 120.200 0.057 0.000 2.085 215 E HA -0.236 4.115 4.350 0.001 0.000 0.194 215 E C 1.708 178.360 176.600 0.086 0.000 0.994 215 E CA 1.694 58.136 56.400 0.071 0.000 0.801 215 E CB -0.075 29.667 29.700 0.069 0.000 0.743 215 E HN 0.377 nan 8.360 nan 0.000 0.453 216 D N -0.547 119.901 120.400 0.080 0.000 2.117 216 D HA -0.108 4.533 4.640 0.001 0.000 0.198 216 D C 2.028 178.414 176.300 0.144 0.000 0.982 216 D CA 1.231 55.292 54.000 0.101 0.000 0.828 216 D CB -0.225 40.617 40.800 0.071 0.000 0.967 216 D HN 0.142 nan 8.370 nan 0.000 0.464 217 V N 0.644 120.631 119.914 0.120 0.000 2.358 217 V HA -0.203 3.917 4.120 0.001 0.000 0.246 217 V C 2.598 178.819 176.094 0.212 0.000 1.047 217 V CA 1.730 64.133 62.300 0.171 0.000 1.035 217 V CB -0.492 31.403 31.823 0.120 0.000 0.658 217 V HN 0.184 nan 8.190 nan 0.000 0.452 218 S N 0.460 116.254 115.700 0.156 0.000 2.356 218 S HA -0.222 4.248 4.470 0.001 0.000 0.223 218 S C 1.933 176.624 174.600 0.152 0.000 1.032 218 S CA 1.892 60.183 58.200 0.152 0.000 1.005 218 S CB -0.435 62.834 63.200 0.115 0.000 0.867 218 S HN 0.656 nan 8.310 nan 0.000 0.449 219 N N 0.409 119.197 118.700 0.147 0.000 2.244 219 N HA -0.056 4.685 4.740 0.001 0.000 0.183 219 N C 1.414 177.009 175.510 0.142 0.000 1.016 219 N CA 1.072 54.198 53.050 0.127 0.000 0.866 219 N CB -0.643 37.914 38.487 0.117 0.000 0.980 219 N HN 0.531 nan 8.380 nan 0.000 0.430 220 F N 1.779 121.759 119.950 0.050 0.000 2.113 220 F HA -0.014 4.513 4.527 0.001 0.000 0.297 220 F C 2.059 177.871 175.800 0.020 0.000 1.103 220 F CA 1.001 59.016 58.000 0.024 0.000 1.248 220 F CB -0.318 38.707 39.000 0.041 0.000 0.999 220 F HN -0.090 nan 8.300 nan 0.000 0.475 221 L N 0.092 121.373 121.223 0.098 0.000 2.093 221 L HA -0.215 4.126 4.340 0.001 0.000 0.208 221 L C 2.432 179.302 176.870 -0.001 0.000 1.085 221 L CA 1.432 56.287 54.840 0.026 0.000 0.755 221 L CB -0.741 41.430 42.059 0.186 0.000 0.904 221 L HN 0.070 nan 8.230 nan 0.000 0.435 222 K N 0.453 120.875 120.400 0.036 0.000 2.074 222 K HA -0.240 4.081 4.320 0.001 0.000 0.209 222 K C 1.965 178.543 176.600 -0.037 0.000 1.048 222 K CA 2.087 58.389 56.287 0.024 0.000 0.926 222 K CB -0.168 32.356 32.500 0.040 0.000 0.713 222 K HN 0.532 nan 8.250 nan 0.000 0.444 223 E N 0.182 120.322 120.200 -0.099 0.000 2.285 223 E HA -0.093 4.257 4.350 0.001 0.000 0.194 223 E C 1.817 178.300 176.600 -0.195 0.000 0.997 223 E CA 0.406 56.725 56.400 -0.135 0.000 0.845 223 E CB 0.141 29.752 29.700 -0.148 0.000 0.782 223 E HN 0.096 nan 8.360 nan 0.000 0.491 224 R N 0.671 121.001 120.500 -0.284 0.000 2.064 224 R HA 0.041 4.382 4.340 0.001 0.000 0.221 224 R C 1.958 178.190 176.300 -0.114 0.000 1.136 224 R CA 1.947 57.879 56.100 -0.281 0.000 0.980 224 R CB -0.317 29.698 30.300 -0.476 0.000 0.876 224 R HN 0.442 nan 8.270 nan 0.000 0.437 225 T N -4.844 109.689 114.554 -0.036 0.000 3.087 225 T HA 0.288 4.638 4.350 0.001 0.000 0.283 225 T C 1.094 175.854 174.700 0.100 0.000 0.956 225 T CA 0.498 62.637 62.100 0.065 0.000 0.894 225 T CB 1.065 70.026 68.868 0.155 0.000 1.160 225 T HN 0.369 nan 8.240 nan 0.000 0.532 226 G N 1.042 109.878 108.800 0.060 0.000 2.176 226 G HA2 -0.225 3.736 3.960 0.001 0.000 0.253 226 G HA3 -0.225 3.736 3.960 0.001 0.000 0.253 226 G C -0.127 174.790 174.900 0.029 0.000 0.979 226 G CA -0.190 44.928 45.100 0.030 0.000 0.641 226 G HN 0.550 nan 8.290 nan 0.000 0.530 227 F N 2.211 122.177 119.950 0.028 0.000 2.410 227 F HA 0.555 5.082 4.527 0.001 0.000 0.334 227 F C 1.145 176.986 175.800 0.068 0.000 1.134 227 F CA 0.869 58.906 58.000 0.061 0.000 1.227 227 F CB 1.457 40.503 39.000 0.077 0.000 1.194 227 F HN 0.395 nan 8.300 nan 0.000 0.571 228 S N 2.816 118.660 115.700 0.239 0.000 2.651 228 S HA 0.772 5.242 4.470 0.001 0.000 0.279 228 S C -1.030 173.701 174.600 0.218 0.000 1.148 228 S CA -0.971 57.343 58.200 0.190 0.000 0.837 228 S CB 1.711 64.981 63.200 0.118 0.000 1.138 228 S HN 0.440 nan 8.310 nan 0.000 0.478 229 I N 0.738 121.397 120.570 0.149 0.000 2.603 229 I HA 0.616 4.786 4.170 0.001 0.000 0.300 229 I C -0.084 176.016 176.117 -0.029 0.000 1.017 229 I CA -0.777 60.589 61.300 0.110 0.000 1.098 229 I CB 2.118 40.183 38.000 0.108 0.000 1.279 229 I HN 0.722 nan 8.210 nan 0.000 0.437 230 R N 6.875 127.302 120.500 -0.121 0.000 2.532 230 R HA 0.480 4.820 4.340 0.001 0.000 0.297 230 R C -2.795 173.359 176.300 -0.244 0.000 0.984 230 R CA -1.619 54.292 56.100 -0.315 0.000 0.884 230 R CB 2.122 32.226 30.300 -0.327 0.000 1.182 230 R HN 0.236 nan 8.270 nan 0.000 0.442 231 P HA 0.042 nan 4.420 nan 0.000 0.271 231 P C -1.097 176.203 177.300 0.002 0.000 1.216 231 P CA -0.211 62.804 63.100 -0.142 0.000 0.776 231 P CB 1.667 33.257 31.700 -0.183 0.000 0.881 232 V N 2.698 122.681 119.914 0.116 0.000 2.709 232 V HA 0.465 4.586 4.120 0.001 0.000 0.308 232 V C 1.212 177.441 176.094 0.225 0.000 1.062 232 V CA -0.272 62.142 62.300 0.191 0.000 0.901 232 V CB 1.756 33.726 31.823 0.246 0.000 1.003 232 V HN 0.640 nan 8.190 nan 0.000 0.425 233 A N 4.284 127.237 122.820 0.222 0.000 1.933 233 A HA 0.465 4.786 4.320 0.001 0.000 0.218 233 A C 1.159 178.956 177.584 0.355 0.000 1.175 233 A CA 1.724 53.915 52.037 0.256 0.000 0.628 233 A CB -0.522 18.586 19.000 0.180 0.000 0.814 233 A HN 1.636 nan 8.150 nan 0.000 0.444 234 G N -3.337 105.676 108.800 0.355 0.000 2.664 234 G HA2 0.460 4.421 3.960 0.001 0.000 0.303 234 G HA3 0.460 4.421 3.960 0.001 0.000 0.303 234 G C -1.489 173.738 174.900 0.546 0.000 1.243 234 G CA -0.608 44.794 45.100 0.504 0.000 0.826 234 G HN -0.053 nan 8.290 nan 0.000 0.498 235 Y N 0.569 121.041 120.300 0.286 0.000 2.319 235 Y HA 0.602 5.153 4.550 0.001 0.000 0.328 235 Y C 1.044 176.979 175.900 0.059 0.000 1.133 235 Y CA -0.650 57.547 58.100 0.162 0.000 1.265 235 Y CB 0.878 39.464 38.460 0.211 0.000 1.218 235 Y HN 0.252 nan 8.280 nan 0.000 0.508 236 L N 1.659 122.922 121.223 0.066 0.000 2.440 236 L HA 0.514 4.855 4.340 0.001 0.000 0.262 236 L C 0.519 177.412 176.870 0.039 0.000 1.072 236 L CA -1.172 53.687 54.840 0.032 0.000 0.798 236 L CB 0.774 42.811 42.059 -0.036 0.000 1.307 236 L HN 0.618 nan 8.230 nan 0.000 0.475 237 S N -0.978 114.746 115.700 0.040 0.000 2.593 237 S HA 0.197 4.667 4.470 0.001 0.000 0.269 237 S C -2.029 172.600 174.600 0.050 0.000 1.334 237 S CA -0.945 57.282 58.200 0.045 0.000 1.015 237 S CB 0.989 64.219 63.200 0.050 0.000 0.912 237 S HN 0.354 nan 8.310 nan 0.000 0.541 238 P HA -0.123 nan 4.420 nan 0.000 0.215 238 P C 1.735 179.068 177.300 0.053 0.000 1.153 238 P CA 1.128 64.257 63.100 0.048 0.000 0.853 238 P CB 0.005 31.729 31.700 0.041 0.000 0.788 239 R N -0.023 120.506 120.500 0.049 0.000 2.083 239 R HA -0.178 4.163 4.340 0.001 0.000 0.237 239 R C 1.657 177.988 176.300 0.052 0.000 1.137 239 R CA 2.122 58.249 56.100 0.046 0.000 0.951 239 R CB -0.767 29.572 30.300 0.065 0.000 0.851 239 R HN 0.092 nan 8.270 nan 0.000 0.434 240 D N -0.225 120.216 120.400 0.068 0.000 2.117 240 D HA -0.172 4.468 4.640 0.001 0.000 0.198 240 D C 1.597 177.878 176.300 -0.031 0.000 0.982 240 D CA 1.064 55.097 54.000 0.055 0.000 0.828 240 D CB -0.384 40.444 40.800 0.047 0.000 0.967 240 D HN 0.200 nan 8.370 nan 0.000 0.464 241 F N 1.432 121.268 119.950 -0.190 0.000 2.102 241 F HA -0.116 4.412 4.527 0.001 0.000 0.298 241 F C 2.127 177.822 175.800 -0.175 0.000 1.105 241 F CA 1.143 58.982 58.000 -0.268 0.000 1.239 241 F CB -0.314 38.493 39.000 -0.322 0.000 0.991 241 F HN -0.118 nan 8.300 nan 0.000 0.474 242 L N -0.008 121.116 121.223 -0.165 0.000 2.131 242 L HA -0.202 4.138 4.340 0.001 0.000 0.210 242 L C 2.720 179.482 176.870 -0.179 0.000 1.092 242 L CA 1.352 56.051 54.840 -0.236 0.000 0.759 242 L CB -1.083 40.907 42.059 -0.116 0.000 0.903 242 L HN 0.341 nan 8.230 nan 0.000 0.435 243 S N 0.025 115.679 115.700 -0.077 0.000 2.399 243 S HA -0.132 4.338 4.470 0.001 0.000 0.231 243 S C 2.076 176.736 174.600 0.100 0.000 1.022 243 S CA 1.031 59.243 58.200 0.020 0.000 0.983 243 S CB -0.900 62.362 63.200 0.103 0.000 0.803 243 S HN 0.436 nan 8.310 nan 0.000 0.480 244 G N 2.090 110.915 108.800 0.041 0.000 2.418 244 G HA2 -0.041 3.920 3.960 0.001 0.000 0.217 244 G HA3 -0.041 3.920 3.960 0.001 0.000 0.217 244 G C 1.450 176.339 174.900 -0.018 0.000 1.158 244 G CA 0.901 46.062 45.100 0.103 0.000 0.771 244 G HN 0.537 nan 8.290 nan 0.000 0.545 245 L N 0.751 121.876 121.223 -0.163 0.000 2.191 245 L HA -0.070 4.270 4.340 0.001 0.000 0.212 245 L C 3.337 180.099 176.870 -0.180 0.000 1.103 245 L CA 0.784 55.563 54.840 -0.103 0.000 0.769 245 L CB -0.457 41.563 42.059 -0.065 0.000 0.908 245 L HN 0.303 nan 8.230 nan 0.000 0.438 246 A N 0.054 122.728 122.820 -0.244 0.000 2.024 246 A HA -0.164 4.157 4.320 0.001 0.000 0.220 246 A C 1.578 178.750 177.584 -0.687 0.000 1.164 246 A CA 1.490 53.239 52.037 -0.481 0.000 0.643 246 A CB -0.596 18.021 19.000 -0.638 0.000 0.806 246 A HN 0.438 nan 8.150 nan 0.000 0.451 247 F N -1.329 118.500 119.950 -0.202 0.000 2.647 247 F HA 0.347 4.875 4.527 0.001 0.000 0.300 247 F C 0.787 176.372 175.800 -0.358 0.000 1.106 247 F CA -0.335 57.530 58.000 -0.226 0.000 1.313 247 F CB 0.096 38.983 39.000 -0.187 0.000 1.007 247 F HN 0.061 nan 8.300 nan 0.000 0.536 248 R N 0.216 120.436 120.500 -0.467 0.000 3.422 248 R HA -0.132 4.208 4.340 0.001 0.000 0.267 248 R C -1.127 174.643 176.300 -0.884 0.000 1.074 248 R CA 0.132 55.482 56.100 -1.250 0.000 0.718 248 R CB -2.170 27.471 30.300 -1.099 0.000 1.157 248 R HN 0.104 nan 8.270 nan 0.000 0.440 249 V N 1.277 121.005 119.914 -0.310 0.000 2.448 249 V HA 0.432 4.552 4.120 0.001 0.000 0.295 249 V C -0.266 175.875 176.094 0.079 0.000 1.025 249 V CA -0.548 61.715 62.300 -0.062 0.000 0.859 249 V CB 1.611 33.362 31.823 -0.119 0.000 0.988 249 V HN 0.195 nan 8.190 nan 0.000 0.431 250 F N 4.623 124.640 119.950 0.110 0.000 2.361 250 F HA 0.488 5.016 4.527 0.001 0.000 0.364 250 F C 0.671 176.490 175.800 0.030 0.000 1.117 250 F CA -0.438 57.630 58.000 0.113 0.000 1.071 250 F CB 0.559 39.689 39.000 0.217 0.000 1.188 250 F HN 0.528 nan 8.300 nan 0.000 0.464 251 H N 5.031 123.991 119.070 -0.184 0.000 2.848 251 H HA 0.166 4.723 4.556 0.001 0.000 0.317 251 H C -0.405 174.993 175.328 0.117 0.000 1.046 251 H CA 0.163 56.213 56.048 0.004 0.000 1.470 251 H CB 1.201 30.980 29.762 0.028 0.000 1.483 251 H HN 0.622 nan 8.280 nan 0.000 0.548 252 C N 4.573 124.019 119.300 0.244 0.000 2.482 252 C HA 0.308 4.768 4.460 0.001 0.000 0.317 252 C C 0.666 175.739 174.990 0.137 0.000 1.197 252 C CA -0.545 58.623 59.018 0.251 0.000 1.432 252 C CB 0.460 28.357 27.740 0.262 0.000 2.062 252 C HN 0.969 nan 8.230 nan 0.000 0.471 253 T N 2.321 116.936 114.554 0.102 0.000 2.898 253 T HA 0.234 4.584 4.350 0.001 0.000 0.301 253 T C 0.385 174.983 174.700 -0.169 0.000 1.049 253 T CA 0.001 62.072 62.100 -0.048 0.000 1.095 253 T CB 1.331 70.040 68.868 -0.264 0.000 0.976 253 T HN 0.907 nan 8.240 nan 0.000 0.539 254 Q N 0.475 120.141 119.800 -0.224 0.000 2.280 254 Q HA 0.156 4.497 4.340 0.001 0.000 0.244 254 Q C -0.350 175.291 176.000 -0.598 0.000 0.847 254 Q CA -0.532 55.140 55.803 -0.218 0.000 0.945 254 Q CB 0.322 29.078 28.738 0.029 0.000 1.115 254 Q HN 0.869 nan 8.270 nan 0.000 0.513 255 Y N -1.240 118.679 120.300 -0.636 0.000 2.281 255 Y HA 0.557 5.107 4.550 0.001 0.000 0.337 255 Y C -0.282 175.462 175.900 -0.260 0.000 1.304 255 Y CA -1.194 56.374 58.100 -0.887 0.000 1.465 255 Y CB 0.312 38.510 38.460 -0.436 0.000 1.350 255 Y HN -0.287 nan 8.280 nan 0.000 0.575 256 V N 2.785 122.796 119.914 0.162 0.000 2.581 256 V HA 0.420 4.540 4.120 0.001 0.000 0.303 256 V C 0.025 176.423 176.094 0.506 0.000 1.041 256 V CA -1.475 60.985 62.300 0.268 0.000 0.907 256 V CB 1.470 33.436 31.823 0.237 0.000 0.994 256 V HN 0.936 nan 8.190 nan 0.000 0.442 257 R N 2.772 123.521 120.500 0.416 0.000 2.811 257 R HA 0.130 4.471 4.340 0.001 0.000 0.265 257 R C 0.287 176.766 176.300 0.299 0.000 1.026 257 R CA -0.454 55.902 56.100 0.428 0.000 1.142 257 R CB 0.368 30.861 30.300 0.322 0.000 1.027 257 R HN 0.877 nan 8.270 nan 0.000 0.465 258 H N 1.222 120.278 119.070 -0.022 0.000 2.928 258 H HA -0.066 4.490 4.556 0.001 0.000 0.338 258 H C 0.796 176.029 175.328 -0.157 0.000 1.047 258 H CA 1.025 56.841 56.048 -0.387 0.000 1.435 258 H CB 1.077 30.437 29.762 -0.670 0.000 1.428 258 H HN 0.854 nan 8.280 nan 0.000 0.590 259 S N 2.028 117.384 115.700 -0.572 0.000 2.442 259 S HA -0.202 4.269 4.470 0.001 0.000 0.236 259 S C 2.177 176.669 174.600 -0.181 0.000 1.007 259 S CA 0.955 58.979 58.200 -0.294 0.000 0.965 259 S CB -0.356 62.685 63.200 -0.265 0.000 0.773 259 S HN 0.673 nan 8.310 nan 0.000 0.504 260 S N 0.859 116.527 115.700 -0.054 0.000 2.442 260 S HA -0.075 4.396 4.470 0.001 0.000 0.236 260 S C 0.433 175.015 174.600 -0.029 0.000 1.007 260 S CA 1.076 59.311 58.200 0.059 0.000 0.965 260 S CB -0.456 62.865 63.200 0.202 0.000 0.773 260 S HN 0.586 nan 8.310 nan 0.000 0.504 261 D N 0.670 121.041 120.400 -0.049 0.000 2.381 261 D HA 0.415 5.055 4.640 0.001 0.000 0.245 261 D C -2.640 173.617 176.300 -0.072 0.000 1.297 261 D CA -1.997 51.958 54.000 -0.075 0.000 0.931 261 D CB 1.560 42.354 40.800 -0.010 0.000 1.334 261 D HN -0.096 nan 8.370 nan 0.000 0.535 262 P HA 0.046 nan 4.420 nan 0.000 0.225 262 P C 0.613 177.878 177.300 -0.059 0.000 1.148 262 P CA 0.802 63.761 63.100 -0.235 0.000 0.779 262 P CB -0.028 31.398 31.700 -0.456 0.000 0.780 263 F N -3.944 116.055 119.950 0.081 0.000 2.641 263 F HA 0.170 4.698 4.527 0.001 0.000 0.302 263 F C 0.733 176.588 175.800 0.092 0.000 1.098 263 F CA -1.056 56.983 58.000 0.064 0.000 1.318 263 F CB -0.144 38.878 39.000 0.037 0.000 1.035 263 F HN -0.168 nan 8.300 nan 0.000 0.551 264 Y N 2.412 122.787 120.300 0.124 0.000 2.480 264 Y HA 0.064 4.615 4.550 0.001 0.000 0.341 264 Y C 1.494 177.426 175.900 0.053 0.000 1.031 264 Y CA -0.389 57.745 58.100 0.056 0.000 1.295 264 Y CB 0.869 39.324 38.460 -0.009 0.000 1.162 264 Y HN 0.137 nan 8.280 nan 0.000 0.523 265 T N 2.019 116.326 114.554 -0.413 0.000 2.969 265 T HA 0.224 4.574 4.350 0.001 0.000 0.250 265 T C -0.817 173.597 174.700 -0.476 0.000 1.021 265 T CA -0.014 61.896 62.100 -0.317 0.000 1.003 265 T CB -0.457 68.333 68.868 -0.130 0.000 1.040 265 T HN 0.429 nan 8.240 nan 0.000 0.492 266 P HA -0.151 nan 4.420 nan 0.000 0.219 266 P C 0.445 177.565 177.300 -0.300 0.000 1.158 266 P CA 1.434 64.239 63.100 -0.491 0.000 0.895 266 P CB 0.031 31.386 31.700 -0.575 0.000 0.792 267 E N -0.122 119.899 120.200 -0.298 0.000 2.133 267 E HA 0.208 4.558 4.350 0.001 0.000 0.274 267 E C -2.357 174.106 176.600 -0.228 0.000 0.930 267 E CA -2.795 53.444 56.400 -0.268 0.000 0.770 267 E CB 1.120 30.880 29.700 0.100 0.000 1.104 267 E HN 0.030 nan 8.360 nan 0.000 0.403 268 P HA 0.105 nan 4.420 nan 0.000 0.274 268 P C -1.005 176.315 177.300 0.032 0.000 1.237 268 P CA -0.025 62.969 63.100 -0.176 0.000 0.793 268 P CB 1.182 32.744 31.700 -0.230 0.000 0.977 269 D N -1.250 119.200 120.400 0.084 0.000 2.867 269 D HA 0.095 4.735 4.640 0.001 0.000 0.308 269 D C 0.772 177.019 176.300 -0.088 0.000 1.202 269 D CA -0.415 53.518 54.000 -0.111 0.000 1.035 269 D CB -0.253 40.603 40.800 0.094 0.000 1.427 269 D HN 0.210 nan 8.370 nan 0.000 0.570 270 T N -0.809 113.608 114.554 -0.228 0.000 2.915 270 T HA -0.069 4.282 4.350 0.001 0.000 0.269 270 T C 1.670 176.404 174.700 0.056 0.000 1.071 270 T CA 1.532 63.564 62.100 -0.114 0.000 1.132 270 T CB -0.623 68.116 68.868 -0.215 0.000 0.878 270 T HN 0.497 nan 8.240 nan 0.000 0.479 271 C N 0.562 119.957 119.300 0.158 0.000 2.429 271 C HA -0.032 4.428 4.460 0.001 0.000 0.277 271 C C 2.428 177.562 174.990 0.239 0.000 1.262 271 C CA 1.082 60.279 59.018 0.300 0.000 1.733 271 C CB -1.492 26.407 27.740 0.266 0.000 2.010 271 C HN 0.780 nan 8.230 nan 0.000 0.483 272 H N 1.625 120.776 119.070 0.135 0.000 2.353 272 H HA -0.104 4.452 4.556 0.001 0.000 0.300 272 H C 2.129 177.568 175.328 0.186 0.000 1.090 272 H CA 2.026 58.153 56.048 0.131 0.000 1.327 272 H CB -0.156 29.690 29.762 0.141 0.000 1.383 272 H HN 0.438 nan 8.280 nan 0.000 0.508 273 E N 0.616 120.855 120.200 0.065 0.000 2.028 273 E HA -0.126 4.225 4.350 0.001 0.000 0.191 273 E C 2.624 179.244 176.600 0.032 0.000 0.988 273 E CA 1.135 57.578 56.400 0.072 0.000 0.799 273 E CB -0.434 29.359 29.700 0.155 0.000 0.755 273 E HN 0.520 nan 8.360 nan 0.000 0.447 274 L N 0.311 121.585 121.223 0.085 0.000 2.093 274 L HA -0.114 4.226 4.340 0.001 0.000 0.208 274 L C 2.539 179.570 176.870 0.270 0.000 1.085 274 L CA 0.821 55.751 54.840 0.151 0.000 0.755 274 L CB -0.262 41.830 42.059 0.054 0.000 0.904 274 L HN 0.053 nan 8.230 nan 0.000 0.435 275 L N -1.560 119.793 121.223 0.215 0.000 2.357 275 L HA 0.122 4.463 4.340 0.001 0.000 0.211 275 L C 2.453 179.383 176.870 0.100 0.000 1.075 275 L CA 0.733 55.700 54.840 0.211 0.000 0.830 275 L CB -0.496 41.693 42.059 0.216 0.000 0.996 275 L HN 0.206 nan 8.230 nan 0.000 0.467 276 G N -1.621 107.132 108.800 -0.078 0.000 2.441 276 G HA2 -0.112 3.848 3.960 0.001 0.000 0.212 276 G HA3 -0.112 3.848 3.960 0.001 0.000 0.212 276 G C 1.396 176.048 174.900 -0.413 0.000 1.164 276 G CA 0.093 45.012 45.100 -0.301 0.000 0.811 276 G HN 0.261 nan 8.290 nan 0.000 0.535 277 H N -0.456 118.436 119.070 -0.296 0.000 2.439 277 H HA 0.158 4.714 4.556 0.001 0.000 0.299 277 H C 2.833 177.926 175.328 -0.392 0.000 1.033 277 H CA 0.690 56.509 56.048 -0.383 0.000 1.348 277 H CB 0.063 29.438 29.762 -0.645 0.000 1.449 277 H HN 0.110 nan 8.280 nan 0.000 0.544 278 V N 1.991 121.809 119.914 -0.159 0.000 2.233 278 V HA -0.189 3.931 4.120 0.001 0.000 0.247 278 V C -0.486 175.518 176.094 -0.150 0.000 1.050 278 V CA 2.096 64.314 62.300 -0.137 0.000 1.010 278 V CB -1.424 30.405 31.823 0.009 0.000 0.637 278 V HN 0.309 nan 8.190 nan 0.000 0.444 279 P HA -0.199 nan 4.420 nan 0.000 0.217 279 P C 1.874 179.013 177.300 -0.267 0.000 1.162 279 P CA 1.660 64.588 63.100 -0.288 0.000 0.901 279 P CB -0.116 31.257 31.700 -0.545 0.000 0.793 280 L N -1.809 119.204 121.223 -0.349 0.000 2.275 280 L HA -0.102 4.239 4.340 0.001 0.000 0.215 280 L C 2.197 178.850 176.870 -0.362 0.000 1.119 280 L CA 0.726 55.222 54.840 -0.573 0.000 0.790 280 L CB -0.691 40.556 42.059 -1.354 0.000 0.919 280 L HN 0.002 nan 8.230 nan 0.000 0.443 281 L N -0.415 120.664 121.223 -0.240 0.000 2.456 281 L HA -0.104 4.236 4.340 0.001 0.000 0.224 281 L C 2.493 179.308 176.870 -0.091 0.000 1.148 281 L CA 0.527 55.235 54.840 -0.220 0.000 0.825 281 L CB -0.476 41.325 42.059 -0.430 0.000 0.937 281 L HN 0.229 nan 8.230 nan 0.000 0.450 282 A N -0.855 121.931 122.820 -0.057 0.000 2.218 282 A HA -0.036 4.284 4.320 0.001 0.000 0.209 282 A C 0.903 178.480 177.584 -0.013 0.000 1.168 282 A CA 0.159 52.186 52.037 -0.016 0.000 0.804 282 A CB -0.131 18.909 19.000 0.066 0.000 0.834 282 A HN 0.219 nan 8.150 nan 0.000 0.482 283 E N 0.304 120.505 120.200 0.001 0.000 2.130 283 E HA 0.361 4.711 4.350 0.001 0.000 0.284 283 E C -1.971 174.692 176.600 0.105 0.000 1.018 283 E CA -2.595 53.838 56.400 0.055 0.000 0.817 283 E CB 1.062 30.811 29.700 0.083 0.000 1.078 283 E HN 0.036 nan 8.360 nan 0.000 0.396 284 P HA -0.269 nan 4.420 nan 0.000 0.215 284 P C 1.054 178.431 177.300 0.129 0.000 1.163 284 P CA 2.172 65.331 63.100 0.097 0.000 0.894 284 P CB 0.124 31.863 31.700 0.066 0.000 0.791 285 S N -1.759 114.035 115.700 0.156 0.000 2.382 285 S HA -0.194 4.277 4.470 0.001 0.000 0.228 285 S C 1.942 176.637 174.600 0.159 0.000 1.027 285 S CA 0.956 59.266 58.200 0.183 0.000 0.991 285 S CB -1.775 61.570 63.200 0.241 0.000 0.823 285 S HN 0.061 nan 8.310 nan 0.000 0.469 286 F N 2.845 122.739 119.950 -0.094 0.000 2.186 286 F HA 0.190 4.717 4.527 0.001 0.000 0.299 286 F C 2.539 178.294 175.800 -0.075 0.000 1.090 286 F CA 0.708 58.484 58.000 -0.374 0.000 1.307 286 F CB -0.744 37.831 39.000 -0.708 0.000 1.019 286 F HN 0.284 nan 8.300 nan 0.000 0.489 287 A N -0.308 122.580 122.820 0.113 0.000 1.933 287 A HA -0.236 4.084 4.320 0.001 0.000 0.218 287 A C 2.067 179.784 177.584 0.221 0.000 1.175 287 A CA 1.743 53.891 52.037 0.186 0.000 0.628 287 A CB -0.898 18.288 19.000 0.311 0.000 0.814 287 A HN 0.498 nan 8.150 nan 0.000 0.444 288 Q N -1.107 118.780 119.800 0.146 0.000 2.079 288 Q HA -0.144 4.196 4.340 0.001 0.000 0.200 288 Q C 1.706 177.767 176.000 0.101 0.000 0.974 288 Q CA 1.993 57.866 55.803 0.117 0.000 0.840 288 Q CB -0.578 28.227 28.738 0.110 0.000 0.898 288 Q HN 0.598 nan 8.270 nan 0.000 0.430 289 F N 0.235 120.134 119.950 -0.086 0.000 2.095 289 F HA -0.204 4.324 4.527 0.001 0.000 0.298 289 F C 2.076 177.802 175.800 -0.123 0.000 1.104 289 F CA 1.981 59.907 58.000 -0.124 0.000 1.232 289 F CB -0.683 38.163 39.000 -0.256 0.000 0.987 289 F HN 0.045 nan 8.300 nan 0.000 0.475 290 S N -0.131 115.405 115.700 -0.273 0.000 2.356 290 S HA -0.278 4.192 4.470 0.001 0.000 0.223 290 S C 1.993 176.571 174.600 -0.038 0.000 1.032 290 S CA 1.358 59.432 58.200 -0.210 0.000 1.005 290 S CB -0.604 62.556 63.200 -0.067 0.000 0.867 290 S HN 0.617 nan 8.310 nan 0.000 0.449 291 Q N 0.965 120.799 119.800 0.056 0.000 2.124 291 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 291 Q C 1.827 177.765 176.000 -0.104 0.000 0.977 291 Q CA 1.310 57.097 55.803 -0.025 0.000 0.850 291 Q CB -0.098 28.614 28.738 -0.043 0.000 0.901 291 Q HN 0.595 nan 8.270 nan 0.000 0.429 292 E N 0.150 120.290 120.200 -0.099 0.000 2.150 292 E HA -0.154 4.197 4.350 0.001 0.000 0.193 292 E C 1.996 178.521 176.600 -0.126 0.000 0.985 292 E CA 0.961 57.301 56.400 -0.100 0.000 0.814 292 E CB -0.019 29.653 29.700 -0.046 0.000 0.752 292 E HN 0.483 nan 8.360 nan 0.000 0.466 293 I N 0.692 121.152 120.570 -0.184 0.000 2.252 293 I HA -0.164 4.006 4.170 0.001 0.000 0.245 293 I C 2.542 178.596 176.117 -0.105 0.000 1.102 293 I CA 1.089 62.306 61.300 -0.137 0.000 1.385 293 I CB -0.499 37.407 38.000 -0.156 0.000 1.064 293 I HN 0.146 nan 8.210 nan 0.000 0.414 294 G N 1.164 109.889 108.800 -0.125 0.000 2.421 294 G HA2 -0.186 3.775 3.960 0.001 0.000 0.216 294 G HA3 -0.186 3.775 3.960 0.001 0.000 0.216 294 G C 1.717 176.508 174.900 -0.181 0.000 1.171 294 G CA 0.449 45.459 45.100 -0.150 0.000 0.775 294 G HN 0.243 nan 8.290 nan 0.000 0.543 295 L N 0.744 121.848 121.223 -0.198 0.000 2.046 295 L HA -0.071 4.269 4.340 0.001 0.000 0.208 295 L C 3.366 180.125 176.870 -0.184 0.000 1.077 295 L CA 1.050 55.759 54.840 -0.219 0.000 0.747 295 L CB -0.355 41.586 42.059 -0.197 0.000 0.896 295 L HN 0.307 nan 8.230 nan 0.000 0.432 296 A N -0.307 122.431 122.820 -0.138 0.000 2.067 296 A HA -0.173 4.147 4.320 0.001 0.000 0.219 296 A C 2.467 179.972 177.584 -0.131 0.000 1.158 296 A CA 1.704 53.669 52.037 -0.119 0.000 0.661 296 A CB -0.492 18.468 19.000 -0.068 0.000 0.801 296 A HN 0.524 nan 8.150 nan 0.000 0.452 297 S N -0.574 115.049 115.700 -0.128 0.000 2.496 297 S HA 0.190 4.660 4.470 0.001 0.000 0.224 297 S C 0.638 175.134 174.600 -0.174 0.000 0.996 297 S CA -0.278 57.852 58.200 -0.117 0.000 0.927 297 S CB -0.627 62.525 63.200 -0.080 0.000 0.774 297 S HN 0.372 nan 8.310 nan 0.000 0.524 298 L N 2.570 123.647 121.223 -0.244 0.000 2.562 298 L HA 0.279 4.619 4.340 0.001 0.000 0.271 298 L C 1.602 178.073 176.870 -0.665 0.000 1.167 298 L CA 0.623 55.232 54.840 -0.385 0.000 0.917 298 L CB -0.432 41.392 42.059 -0.392 0.000 1.187 298 L HN 0.568 nan 8.230 nan 0.000 0.482 299 G N 2.482 110.917 108.800 -0.608 0.000 2.175 299 G HA2 -0.305 3.655 3.960 0.001 0.000 0.265 299 G HA3 -0.305 3.655 3.960 0.001 0.000 0.265 299 G C 0.522 175.251 174.900 -0.285 0.000 0.979 299 G CA 0.244 45.015 45.100 -0.549 0.000 0.663 299 G HN 0.927 nan 8.290 nan 0.000 0.533 300 A N 0.051 122.738 122.820 -0.223 0.000 2.346 300 A HA 0.741 5.061 4.320 0.001 0.000 0.252 300 A C 1.236 178.773 177.584 -0.079 0.000 1.089 300 A CA 0.918 52.869 52.037 -0.143 0.000 0.797 300 A CB 0.264 19.190 19.000 -0.122 0.000 1.047 300 A HN 2.014 nan 8.150 nan 0.000 0.494 301 S N -0.130 115.533 115.700 -0.061 0.000 2.596 301 S HA 0.120 4.591 4.470 0.001 0.000 0.260 301 S C 0.720 175.312 174.600 -0.013 0.000 1.336 301 S CA 0.100 58.281 58.200 -0.030 0.000 0.993 301 S CB 0.518 63.700 63.200 -0.030 0.000 0.923 301 S HN 0.649 nan 8.310 nan 0.000 0.567 302 E N 1.457 121.658 120.200 0.002 0.000 2.077 302 E HA -0.153 4.198 4.350 0.001 0.000 0.193 302 E C 2.158 178.768 176.600 0.017 0.000 0.989 302 E CA 1.550 57.958 56.400 0.014 0.000 0.800 302 E CB -0.395 29.317 29.700 0.019 0.000 0.746 302 E HN 0.853 nan 8.360 nan 0.000 0.452 303 E N 1.011 121.219 120.200 0.013 0.000 2.110 303 E HA -0.140 4.210 4.350 0.001 0.000 0.193 303 E C 2.047 178.662 176.600 0.026 0.000 0.988 303 E CA 1.150 57.562 56.400 0.021 0.000 0.804 303 E CB -0.595 29.113 29.700 0.013 0.000 0.745 303 E HN 0.187 nan 8.360 nan 0.000 0.458 304 A N 1.816 124.635 122.820 -0.001 0.000 1.873 304 A HA -0.088 4.232 4.320 0.001 0.000 0.215 304 A C 2.684 180.284 177.584 0.026 0.000 1.186 304 A CA 1.625 53.656 52.037 -0.012 0.000 0.616 304 A CB -0.831 18.135 19.000 -0.057 0.000 0.823 304 A HN 0.137 nan 8.150 nan 0.000 0.442 305 V N 0.048 119.972 119.914 0.017 0.000 2.332 305 V HA -0.330 3.790 4.120 0.001 0.000 0.248 305 V C 2.719 178.851 176.094 0.064 0.000 1.055 305 V CA 2.357 64.676 62.300 0.030 0.000 1.038 305 V CB -0.843 30.991 31.823 0.018 0.000 0.651 305 V HN 0.749 nan 8.190 nan 0.000 0.450 306 Q N -0.064 119.775 119.800 0.064 0.000 2.061 306 Q HA -0.260 4.081 4.340 0.001 0.000 0.204 306 Q C 2.341 178.415 176.000 0.123 0.000 0.984 306 Q CA 1.899 57.749 55.803 0.078 0.000 0.846 306 Q CB -0.044 28.731 28.738 0.062 0.000 0.902 306 Q HN 0.613 nan 8.270 nan 0.000 0.421 307 K N -0.021 120.471 120.400 0.153 0.000 2.057 307 K HA -0.114 4.206 4.320 0.001 0.000 0.206 307 K C 2.143 178.920 176.600 0.294 0.000 1.050 307 K CA 1.161 57.596 56.287 0.247 0.000 0.935 307 K CB -0.080 32.627 32.500 0.345 0.000 0.715 307 K HN 0.236 nan 8.250 nan 0.000 0.439 308 L N 0.480 121.853 121.223 0.250 0.000 2.056 308 L HA -0.160 4.181 4.340 0.001 0.000 0.207 308 L C 2.590 179.604 176.870 0.239 0.000 1.078 308 L CA 1.051 56.037 54.840 0.243 0.000 0.749 308 L CB -0.573 41.571 42.059 0.141 0.000 0.901 308 L HN 0.202 nan 8.230 nan 0.000 0.433 309 A N -0.398 122.535 122.820 0.188 0.000 1.933 309 A HA -0.192 4.129 4.320 0.001 0.000 0.218 309 A C 2.365 180.135 177.584 0.310 0.000 1.175 309 A CA 2.310 54.468 52.037 0.201 0.000 0.628 309 A CB -0.859 18.212 19.000 0.119 0.000 0.814 309 A HN 0.384 nan 8.150 nan 0.000 0.444 310 T N -0.907 113.805 114.554 0.263 0.000 2.777 310 T HA -0.162 4.189 4.350 0.001 0.000 0.266 310 T C 1.896 176.865 174.700 0.447 0.000 1.040 310 T CA 1.526 63.811 62.100 0.308 0.000 1.141 310 T CB -0.616 68.407 68.868 0.259 0.000 0.868 310 T HN 0.575 nan 8.240 nan 0.000 0.444 311 C N 0.551 120.085 119.300 0.391 0.000 2.440 311 C HA -0.021 4.439 4.460 0.001 0.000 0.278 311 C C 2.387 177.643 174.990 0.443 0.000 1.295 311 C CA 0.031 59.314 59.018 0.442 0.000 1.738 311 C CB -1.251 26.724 27.740 0.391 0.000 1.987 311 C HN 0.667 nan 8.230 nan 0.000 0.492 312 Y N 0.366 120.832 120.300 0.277 0.000 2.181 312 Y HA -0.221 4.330 4.550 0.001 0.000 0.288 312 Y C 2.255 178.325 175.900 0.283 0.000 1.146 312 Y CA 1.857 60.105 58.100 0.246 0.000 1.164 312 Y CB -0.617 37.973 38.460 0.218 0.000 0.982 312 Y HN 0.310 nan 8.280 nan 0.000 0.515 313 F N -0.079 120.063 119.950 0.321 0.000 2.095 313 F HA -0.238 4.289 4.527 0.001 0.000 0.298 313 F C 1.352 177.108 175.800 -0.072 0.000 1.104 313 F CA 1.736 59.792 58.000 0.093 0.000 1.232 313 F CB -0.596 38.330 39.000 -0.123 0.000 0.987 313 F HN 0.035 nan 8.300 nan 0.000 0.475 314 F N -0.027 120.153 119.950 0.384 0.000 2.773 314 F HA 0.090 4.618 4.527 0.001 0.000 0.304 314 F C 1.808 177.663 175.800 0.091 0.000 1.129 314 F CA 0.802 58.968 58.000 0.275 0.000 1.378 314 F CB -0.825 38.361 39.000 0.311 0.000 1.095 314 F HN 0.066 nan 8.300 nan 0.000 0.565 315 T N -5.272 109.343 114.554 0.102 0.000 3.463 315 T HA 0.072 4.423 4.350 0.001 0.000 0.203 315 T C 1.780 176.467 174.700 -0.022 0.000 0.955 315 T CA 0.566 62.700 62.100 0.057 0.000 1.230 315 T CB -0.701 68.262 68.868 0.159 0.000 1.392 315 T HN -0.180 nan 8.240 nan 0.000 0.361 316 V N 2.273 122.205 119.914 0.030 0.000 2.324 316 V HA -0.134 3.986 4.120 0.001 0.000 0.250 316 V C 2.764 178.703 176.094 -0.257 0.000 1.060 316 V CA 2.554 64.833 62.300 -0.035 0.000 1.042 316 V CB -0.850 30.676 31.823 -0.495 0.000 0.650 316 V HN 0.544 nan 8.190 nan 0.000 0.450 317 E N -1.027 118.923 120.200 -0.416 0.000 2.102 317 E HA 0.049 4.399 4.350 0.001 0.000 0.190 317 E C 1.097 177.128 176.600 -0.949 0.000 0.971 317 E CA 0.856 56.916 56.400 -0.567 0.000 0.821 317 E CB 0.170 29.579 29.700 -0.486 0.000 0.777 317 E HN 0.618 nan 8.360 nan 0.000 0.460 318 F N -0.662 119.032 119.950 -0.426 0.000 2.815 318 F HA 0.404 4.932 4.527 0.001 0.000 0.335 318 F C 0.605 176.314 175.800 -0.151 0.000 1.179 318 F CA -0.411 57.449 58.000 -0.232 0.000 1.204 318 F CB 1.030 39.930 39.000 -0.168 0.000 1.050 318 F HN -0.057 nan 8.300 nan 0.000 0.510 319 G N 1.359 109.895 108.800 -0.441 0.000 2.527 319 G HA2 0.509 4.470 3.960 0.001 0.000 0.248 319 G HA3 0.509 4.470 3.960 0.001 0.000 0.248 319 G C -0.550 173.937 174.900 -0.689 0.000 1.231 319 G CA -0.127 44.555 45.100 -0.697 0.000 0.838 319 G HN 0.146 nan 8.290 nan 0.000 0.570 320 L N -0.010 121.158 121.223 -0.091 0.000 2.323 320 L HA 0.628 4.969 4.340 0.001 0.000 0.265 320 L C 0.300 177.376 176.870 0.343 0.000 1.012 320 L CA -1.034 53.868 54.840 0.104 0.000 0.820 320 L CB 2.249 44.356 42.059 0.081 0.000 1.334 320 L HN 0.806 nan 8.230 nan 0.000 0.427 321 C N -0.200 119.249 119.300 0.249 0.000 2.971 321 C HA 0.706 5.167 4.460 0.001 0.000 0.310 321 C C -0.587 174.434 174.990 0.053 0.000 1.285 321 C CA -1.103 58.003 59.018 0.146 0.000 1.593 321 C CB 1.863 29.641 27.740 0.063 0.000 2.076 321 C HN 0.894 nan 8.230 nan 0.000 0.472 322 K N 1.461 121.868 120.400 0.012 0.000 2.559 322 K HA 0.441 4.761 4.320 0.001 0.000 0.249 322 K C -1.037 175.544 176.600 -0.032 0.000 0.958 322 K CA 0.007 56.288 56.287 -0.010 0.000 0.901 322 K CB 0.830 33.329 32.500 -0.002 0.000 1.124 322 K HN 0.907 nan 8.250 nan 0.000 0.437 323 Q N 3.214 122.990 119.800 -0.039 0.000 2.325 323 Q HA 0.207 4.548 4.340 0.001 0.000 0.270 323 Q C -1.008 174.967 176.000 -0.042 0.000 1.020 323 Q CA -0.783 54.991 55.803 -0.048 0.000 0.785 323 Q CB 1.696 30.401 28.738 -0.055 0.000 1.259 323 Q HN 0.660 nan 8.270 nan 0.000 0.452 324 D N 1.674 122.050 120.400 -0.040 0.000 2.945 324 D HA -0.204 4.436 4.640 0.001 0.000 0.225 324 D C 0.791 177.070 176.300 -0.036 0.000 1.158 324 D CA 1.505 55.484 54.000 -0.036 0.000 0.805 324 D CB -1.089 39.690 40.800 -0.035 0.000 1.098 324 D HN 1.141 nan 8.370 nan 0.000 0.426 325 G N 0.037 108.816 108.800 -0.035 0.000 2.179 325 G HA2 -0.371 3.590 3.960 0.001 0.000 0.260 325 G HA3 -0.371 3.590 3.960 0.001 0.000 0.260 325 G C 0.111 174.985 174.900 -0.043 0.000 0.977 325 G CA 0.721 45.800 45.100 -0.035 0.000 0.641 325 G HN 0.576 nan 8.290 nan 0.000 0.533 326 Q N 0.245 120.015 119.800 -0.049 0.000 2.271 326 Q HA 0.628 4.968 4.340 0.001 0.000 0.258 326 Q C 0.287 176.250 176.000 -0.062 0.000 0.936 326 Q CA -0.807 54.958 55.803 -0.063 0.000 0.909 326 Q CB 0.703 29.399 28.738 -0.071 0.000 1.253 326 Q HN 0.387 nan 8.270 nan 0.000 0.440 327 L N 4.344 125.523 121.223 -0.074 0.000 2.410 327 L HA 0.318 4.659 4.340 0.001 0.000 0.273 327 L C 0.331 177.154 176.870 -0.077 0.000 1.152 327 L CA 0.379 55.180 54.840 -0.066 0.000 0.855 327 L CB 0.442 42.450 42.059 -0.084 0.000 1.129 327 L HN 0.577 nan 8.230 nan 0.000 0.463 328 R N 1.672 122.151 120.500 -0.037 0.000 2.867 328 R HA 0.699 5.039 4.340 0.001 0.000 0.268 328 R C -1.178 175.130 176.300 0.014 0.000 1.014 328 R CA -0.839 55.247 56.100 -0.023 0.000 0.946 328 R CB 2.580 32.877 30.300 -0.005 0.000 1.208 328 R HN 0.455 nan 8.270 nan 0.000 0.477 329 V N -0.200 119.718 119.914 0.007 0.000 2.630 329 V HA 0.597 4.717 4.120 0.001 0.000 0.305 329 V C -0.247 175.862 176.094 0.025 0.000 1.046 329 V CA -0.277 62.008 62.300 -0.026 0.000 0.934 329 V CB 1.382 33.147 31.823 -0.096 0.000 1.003 329 V HN 0.950 nan 8.190 nan 0.000 0.451 330 F N 1.170 121.072 119.950 -0.080 0.000 2.871 330 F HA 0.703 5.230 4.527 0.001 0.000 0.344 330 F C 0.892 176.601 175.800 -0.151 0.000 1.078 330 F CA -0.212 57.730 58.000 -0.098 0.000 1.149 330 F CB -0.528 38.523 39.000 0.085 0.000 1.087 330 F HN 0.735 nan 8.300 nan 0.000 0.557 331 G N 1.183 109.627 108.800 -0.592 0.000 2.365 331 G HA2 0.386 4.347 3.960 0.001 0.000 0.249 331 G HA3 0.386 4.347 3.960 0.001 0.000 0.249 331 G C 0.927 175.536 174.900 -0.485 0.000 1.288 331 G CA 0.047 44.805 45.100 -0.571 0.000 0.887 331 G HN 0.539 nan 8.290 nan 0.000 0.524 332 A N 2.625 125.143 122.820 -0.504 0.000 1.940 332 A HA -0.015 4.306 4.320 0.001 0.000 0.219 332 A C 2.601 179.953 177.584 -0.386 0.000 1.176 332 A CA 2.257 53.945 52.037 -0.581 0.000 0.631 332 A CB -0.679 17.602 19.000 -1.199 0.000 0.814 332 A HN 1.004 nan 8.150 nan 0.000 0.446 333 G N -0.779 107.672 108.800 -0.582 0.000 2.471 333 G HA2 -0.014 3.947 3.960 0.001 0.000 0.219 333 G HA3 -0.014 3.947 3.960 0.001 0.000 0.219 333 G C 1.475 176.151 174.900 -0.373 0.000 1.125 333 G CA 0.912 45.641 45.100 -0.617 0.000 0.775 333 G HN 0.449 nan 8.290 nan 0.000 0.548 334 L N -0.455 120.538 121.223 -0.383 0.000 2.168 334 L HA 0.207 4.548 4.340 0.001 0.000 0.203 334 L C 2.642 179.444 176.870 -0.114 0.000 1.078 334 L CA 0.207 54.965 54.840 -0.136 0.000 0.780 334 L CB -0.299 41.683 42.059 -0.129 0.000 0.939 334 L HN 0.113 nan 8.230 nan 0.000 0.451 335 L N -0.157 120.957 121.223 -0.183 0.000 2.353 335 L HA -0.139 4.202 4.340 0.001 0.000 0.220 335 L C 2.111 179.007 176.870 0.043 0.000 1.133 335 L CA 1.209 55.980 54.840 -0.116 0.000 0.798 335 L CB -0.352 41.465 42.059 -0.404 0.000 0.922 335 L HN 0.358 nan 8.230 nan 0.000 0.445 336 S N -3.524 112.188 115.700 0.021 0.000 2.578 336 S HA 0.131 4.602 4.470 0.001 0.000 0.231 336 S C 0.552 175.192 174.600 0.066 0.000 0.994 336 S CA -0.476 57.783 58.200 0.098 0.000 0.956 336 S CB 0.512 63.848 63.200 0.227 0.000 0.870 336 S HN 0.133 nan 8.310 nan 0.000 0.494 337 S N 0.765 116.480 115.700 0.025 0.000 2.707 337 S HA 0.534 5.005 4.470 0.001 0.000 0.312 337 S C 0.757 175.342 174.600 -0.025 0.000 1.116 337 S CA -0.810 57.407 58.200 0.029 0.000 1.078 337 S CB 0.231 63.486 63.200 0.093 0.000 0.997 337 S HN 0.369 nan 8.310 nan 0.000 0.477 338 I N 3.714 124.236 120.570 -0.080 0.000 2.163 338 I HA -0.203 3.968 4.170 0.001 0.000 0.243 338 I C 2.720 178.778 176.117 -0.099 0.000 1.085 338 I CA 1.796 63.001 61.300 -0.158 0.000 1.347 338 I CB -0.454 37.389 38.000 -0.261 0.000 1.044 338 I HN 0.797 nan 8.210 nan 0.000 0.408 339 S N 0.281 115.972 115.700 -0.015 0.000 2.348 339 S HA -0.276 4.194 4.470 0.001 0.000 0.221 339 S C 1.932 176.578 174.600 0.077 0.000 1.033 339 S CA 1.563 59.817 58.200 0.090 0.000 1.010 339 S CB -0.573 62.758 63.200 0.218 0.000 0.891 339 S HN 0.507 nan 8.310 nan 0.000 0.442 340 E N 0.340 120.626 120.200 0.143 0.000 2.274 340 E HA 0.004 4.355 4.350 0.001 0.000 0.194 340 E C 1.897 178.444 176.600 -0.088 0.000 0.996 340 E CA 0.456 56.845 56.400 -0.019 0.000 0.840 340 E CB -0.182 29.700 29.700 0.303 0.000 0.772 340 E HN 0.439 nan 8.360 nan 0.000 0.491 341 L N 1.339 122.528 121.223 -0.056 0.000 2.017 341 L HA -0.182 4.158 4.340 0.001 0.000 0.208 341 L C 1.761 178.586 176.870 -0.074 0.000 1.073 341 L CA 1.923 56.712 54.840 -0.084 0.000 0.745 341 L CB -0.241 41.742 42.059 -0.127 0.000 0.894 341 L HN -0.036 nan 8.230 nan 0.000 0.432 342 K N -1.724 118.624 120.400 -0.086 0.000 2.057 342 K HA -0.212 4.109 4.320 0.001 0.000 0.206 342 K C 2.178 178.727 176.600 -0.085 0.000 1.050 342 K CA 1.392 57.660 56.287 -0.032 0.000 0.935 342 K CB -0.452 32.026 32.500 -0.037 0.000 0.715 342 K HN 0.441 nan 8.250 nan 0.000 0.439 343 H N 1.164 120.059 119.070 -0.291 0.000 2.319 343 H HA -0.094 4.462 4.556 0.001 0.000 0.299 343 H C 1.830 176.936 175.328 -0.372 0.000 1.092 343 H CA 2.013 57.811 56.048 -0.417 0.000 1.302 343 H CB -0.170 28.966 29.762 -1.042 0.000 1.373 343 H HN 0.217 nan 8.280 nan 0.000 0.497 344 A N 0.530 123.013 122.820 -0.561 0.000 1.940 344 A HA -0.085 4.236 4.320 0.001 0.000 0.219 344 A C 2.260 179.551 177.584 -0.488 0.000 1.176 344 A CA 1.605 53.173 52.037 -0.781 0.000 0.631 344 A CB -0.660 17.820 19.000 -0.867 0.000 0.814 344 A HN 0.497 nan 8.150 nan 0.000 0.446 345 L N 0.623 121.665 121.223 -0.301 0.000 2.612 345 L HA 0.077 4.417 4.340 0.001 0.000 0.230 345 L C 0.973 177.728 176.870 -0.193 0.000 1.140 345 L CA 0.170 54.880 54.840 -0.216 0.000 0.896 345 L CB -0.387 41.569 42.059 -0.171 0.000 1.065 345 L HN 0.472 nan 8.230 nan 0.000 0.447 346 S N -1.037 114.538 115.700 -0.209 0.000 2.646 346 S HA 0.364 4.835 4.470 0.001 0.000 0.276 346 S C 1.179 175.648 174.600 -0.218 0.000 1.222 346 S CA -0.152 57.957 58.200 -0.152 0.000 1.014 346 S CB 1.750 64.958 63.200 0.013 0.000 0.991 346 S HN 0.172 nan 8.310 nan 0.000 0.533 347 G N -0.062 108.581 108.800 -0.262 0.000 2.916 347 G HA2 -0.025 3.935 3.960 0.001 0.000 0.205 347 G HA3 -0.025 3.935 3.960 0.001 0.000 0.205 347 G C 0.967 175.706 174.900 -0.268 0.000 1.163 347 G CA 0.056 45.005 45.100 -0.252 0.000 0.821 347 G HN 0.873 nan 8.290 nan 0.000 0.515 348 H N 0.255 119.233 119.070 -0.154 0.000 2.436 348 H HA 0.219 4.776 4.556 0.001 0.000 0.294 348 H C 1.698 176.962 175.328 -0.108 0.000 1.048 348 H CA 0.837 56.822 56.048 -0.104 0.000 1.353 348 H CB 0.283 30.005 29.762 -0.066 0.000 1.414 348 H HN 0.376 nan 8.280 nan 0.000 0.536 349 A N 1.463 124.198 122.820 -0.142 0.000 2.303 349 A HA 0.365 4.686 4.320 0.001 0.000 0.317 349 A C 0.137 177.730 177.584 0.015 0.000 1.149 349 A CA -0.587 51.429 52.037 -0.035 0.000 0.822 349 A CB 1.048 19.971 19.000 -0.127 0.000 1.131 349 A HN 0.107 nan 8.150 nan 0.000 0.493 350 K N 1.072 121.511 120.400 0.066 0.000 2.298 350 K HA 0.473 4.794 4.320 0.001 0.000 0.280 350 K C -1.051 175.534 176.600 -0.024 0.000 1.032 350 K CA 0.292 56.576 56.287 -0.005 0.000 0.958 350 K CB 0.645 33.126 32.500 -0.032 0.000 0.978 350 K HN 0.377 nan 8.250 nan 0.000 0.472 351 V N 4.756 124.624 119.914 -0.076 0.000 2.638 351 V HA 0.475 4.596 4.120 0.001 0.000 0.306 351 V C -0.700 175.304 176.094 -0.151 0.000 1.052 351 V CA -0.870 61.368 62.300 -0.104 0.000 0.885 351 V CB 1.912 33.708 31.823 -0.045 0.000 0.999 351 V HN 0.799 nan 8.190 nan 0.000 0.424 352 K N 4.026 124.272 120.400 -0.258 0.000 2.444 352 K HA 0.638 4.958 4.320 0.001 0.000 0.252 352 K C -2.982 173.653 176.600 0.058 0.000 0.993 352 K CA -2.053 54.148 56.287 -0.145 0.000 0.847 352 K CB 2.574 34.938 32.500 -0.227 0.000 1.340 352 K HN 0.322 nan 8.250 nan 0.000 0.446 353 P HA 0.032 nan 4.420 nan 0.000 0.275 353 P C -0.892 176.665 177.300 0.428 0.000 1.227 353 P CA -0.318 62.927 63.100 0.241 0.000 0.781 353 P CB 0.278 32.062 31.700 0.141 0.000 0.906 354 F N 3.202 123.320 119.950 0.280 0.000 2.543 354 F HA 0.275 4.803 4.527 0.001 0.000 0.375 354 F C 0.092 175.941 175.800 0.083 0.000 1.075 354 F CA 0.186 58.314 58.000 0.213 0.000 1.225 354 F CB -0.053 39.063 39.000 0.194 0.000 1.099 354 F HN 0.186 nan 8.300 nan 0.000 0.561 355 D N 8.344 128.360 120.400 -0.640 0.000 2.351 355 D HA 0.281 4.922 4.640 0.001 0.000 0.235 355 D C -2.170 173.675 176.300 -0.758 0.000 1.331 355 D CA -1.819 51.819 54.000 -0.603 0.000 0.959 355 D CB 1.579 42.246 40.800 -0.221 0.000 1.432 355 D HN 0.151 nan 8.370 nan 0.000 0.544 356 P HA -0.293 nan 4.420 nan 0.000 0.222 356 P C 1.203 177.955 177.300 -0.913 0.000 1.159 356 P CA 2.361 64.824 63.100 -1.062 0.000 0.920 356 P CB 0.102 31.110 31.700 -1.154 0.000 0.793 357 K N -0.966 119.117 120.400 -0.529 0.000 2.152 357 K HA -0.134 4.186 4.320 0.001 0.000 0.206 357 K C 1.920 178.438 176.600 -0.137 0.000 1.048 357 K CA 1.762 57.956 56.287 -0.154 0.000 0.933 357 K CB -0.824 31.681 32.500 0.008 0.000 0.721 357 K HN 0.211 nan 8.250 nan 0.000 0.447 358 I N 1.132 121.581 120.570 -0.201 0.000 2.685 358 I HA -0.114 4.056 4.170 0.001 0.000 0.251 358 I C 1.954 177.951 176.117 -0.199 0.000 1.102 358 I CA 0.694 61.918 61.300 -0.126 0.000 1.442 358 I CB -0.271 37.694 38.000 -0.059 0.000 1.194 358 I HN 0.128 nan 8.210 nan 0.000 0.448 359 T N 1.187 115.494 114.554 -0.411 0.000 2.737 359 T HA -0.255 4.096 4.350 0.001 0.000 0.269 359 T C 2.024 176.551 174.700 -0.289 0.000 1.040 359 T CA 1.835 63.530 62.100 -0.674 0.000 1.142 359 T CB -0.638 67.727 68.868 -0.838 0.000 0.861 359 T HN 0.652 nan 8.240 nan 0.000 0.456 360 C N 1.502 120.684 119.300 -0.198 0.000 2.449 360 C HA 0.158 4.618 4.460 0.001 0.000 0.283 360 C C 2.181 177.200 174.990 0.049 0.000 1.453 360 C CA -0.126 58.886 59.018 -0.011 0.000 1.779 360 C CB -1.062 26.681 27.740 0.005 0.000 1.779 360 C HN 0.422 nan 8.230 nan 0.000 0.546 361 K N 0.073 120.474 120.400 0.002 0.000 2.361 361 K HA 0.048 4.369 4.320 0.001 0.000 0.196 361 K C 0.913 177.543 176.600 0.049 0.000 1.039 361 K CA 0.200 56.507 56.287 0.034 0.000 1.001 361 K CB -0.045 32.467 32.500 0.020 0.000 0.795 361 K HN 0.456 nan 8.250 nan 0.000 0.495 362 Q N 2.161 121.987 119.800 0.043 0.000 2.332 362 Q HA 0.006 4.347 4.340 0.001 0.000 0.263 362 Q C -0.795 175.331 176.000 0.210 0.000 0.979 362 Q CA 0.242 56.092 55.803 0.078 0.000 0.885 362 Q CB 0.884 29.549 28.738 -0.121 0.000 1.218 362 Q HN 0.055 nan 8.270 nan 0.000 0.405 363 E N 2.206 122.500 120.200 0.156 0.000 2.338 363 E HA 0.161 4.512 4.350 0.001 0.000 0.272 363 E C -1.029 175.644 176.600 0.122 0.000 1.029 363 E CA -0.548 55.913 56.400 0.102 0.000 0.872 363 E CB 0.543 30.271 29.700 0.047 0.000 1.015 363 E HN 0.688 nan 8.360 nan 0.000 0.417 364 C N 6.272 125.483 119.300 -0.148 0.000 2.349 364 C HA 0.328 4.788 4.460 0.001 0.000 0.348 364 C C 0.294 175.052 174.990 -0.387 0.000 1.223 364 C CA -0.789 57.832 59.018 -0.661 0.000 1.746 364 C CB -1.352 25.483 27.740 -1.509 0.000 2.360 364 C HN 0.576 nan 8.230 nan 0.000 0.533 365 L N 4.543 125.675 121.223 -0.152 0.000 2.357 365 L HA 0.644 4.985 4.340 0.001 0.000 0.273 365 L C 0.095 176.976 176.870 0.019 0.000 1.080 365 L CA -0.174 54.639 54.840 -0.045 0.000 0.803 365 L CB 0.593 42.652 42.059 0.000 0.000 1.174 365 L HN 0.535 nan 8.230 nan 0.000 0.443 366 I N 0.697 121.276 120.570 0.016 0.000 2.828 366 I HA 0.350 4.521 4.170 0.001 0.000 0.302 366 I C 0.480 176.599 176.117 0.004 0.000 1.101 366 I CA -0.309 61.024 61.300 0.054 0.000 1.031 366 I CB 2.126 40.164 38.000 0.064 0.000 1.231 366 I HN 0.778 nan 8.210 nan 0.000 0.427 367 T N 0.236 114.784 114.554 -0.010 0.000 9.815 367 T HA -0.182 4.169 4.350 0.001 0.000 0.346 367 T C 0.253 174.877 174.700 -0.127 0.000 1.898 367 T CA 1.783 63.846 62.100 -0.062 0.000 3.039 367 T CB -1.102 67.736 68.868 -0.051 0.000 2.233 367 T HN 0.926 nan 8.240 nan 0.000 0.906 368 T N -0.589 113.895 114.554 -0.116 0.000 2.864 368 T HA 0.763 5.113 4.350 0.001 0.000 0.289 368 T C -0.389 174.247 174.700 -0.107 0.000 1.082 368 T CA -1.051 60.922 62.100 -0.211 0.000 1.009 368 T CB 1.328 70.109 68.868 -0.144 0.000 1.234 368 T HN 0.016 nan 8.240 nan 0.000 0.526 369 F N 1.535 121.438 119.950 -0.077 0.000 2.444 369 F HA 0.375 4.903 4.527 0.001 0.000 0.331 369 F C 1.369 177.146 175.800 -0.039 0.000 1.167 369 F CA -0.776 57.199 58.000 -0.041 0.000 1.262 369 F CB 0.159 39.052 39.000 -0.178 0.000 1.196 369 F HN 0.434 nan 8.300 nan 0.000 0.583 370 Q N 1.411 121.279 119.800 0.112 0.000 2.394 370 Q HA 0.032 4.373 4.340 0.001 0.000 0.248 370 Q C 0.670 176.641 176.000 -0.049 0.000 0.992 370 Q CA 0.015 55.740 55.803 -0.131 0.000 0.888 370 Q CB 0.531 28.933 28.738 -0.560 0.000 1.257 370 Q HN 0.556 nan 8.270 nan 0.000 0.462 371 D N -0.106 120.283 120.400 -0.018 0.000 2.234 371 D HA -0.006 4.635 4.640 0.001 0.000 0.205 371 D C 0.275 176.542 176.300 -0.056 0.000 0.962 371 D CA 0.693 54.701 54.000 0.013 0.000 0.855 371 D CB 0.648 41.458 40.800 0.017 0.000 0.951 371 D HN 0.175 nan 8.370 nan 0.000 0.500 372 V N -0.111 119.675 119.914 -0.212 0.000 3.048 372 V HA 0.337 4.457 4.120 0.001 0.000 0.303 372 V C -2.033 173.742 176.094 -0.531 0.000 1.214 372 V CA -0.825 61.280 62.300 -0.325 0.000 0.984 372 V CB 1.923 33.491 31.823 -0.425 0.000 1.054 372 V HN -0.121 nan 8.190 nan 0.000 0.430 373 Y N 4.750 124.903 120.300 -0.246 0.000 2.468 373 Y HA 0.751 5.302 4.550 0.001 0.000 0.342 373 Y C -0.406 175.305 175.900 -0.316 0.000 1.021 373 Y CA -0.740 57.318 58.100 -0.070 0.000 1.079 373 Y CB 1.964 40.440 38.460 0.027 0.000 1.226 373 Y HN 0.571 nan 8.280 nan 0.000 0.460 374 F N 1.132 121.239 119.950 0.262 0.000 2.443 374 F HA 0.591 5.119 4.527 0.001 0.000 0.335 374 F C -0.382 175.558 175.800 0.233 0.000 1.104 374 F CA -1.194 56.940 58.000 0.224 0.000 1.013 374 F CB 1.312 40.482 39.000 0.284 0.000 1.136 374 F HN 0.033 nan 8.300 nan 0.000 0.470 375 V N 2.457 122.587 119.914 0.360 0.000 2.383 375 V HA 0.348 4.468 4.120 0.001 0.000 0.275 375 V C -0.157 176.133 176.094 0.327 0.000 1.036 375 V CA -0.534 61.937 62.300 0.285 0.000 0.889 375 V CB 1.262 33.186 31.823 0.168 0.000 0.985 375 V HN 0.788 nan 8.190 nan 0.000 0.459 376 S N 3.522 119.409 115.700 0.311 0.000 2.508 376 S HA 0.292 4.763 4.470 0.001 0.000 0.284 376 S C 0.933 175.580 174.600 0.079 0.000 1.192 376 S CA -0.661 57.667 58.200 0.214 0.000 1.070 376 S CB 1.544 64.808 63.200 0.105 0.000 1.004 376 S HN 0.778 nan 8.310 nan 0.000 0.493 377 E N 1.541 121.779 120.200 0.062 0.000 2.106 377 E HA -0.034 4.317 4.350 0.001 0.000 0.192 377 E C 0.714 177.245 176.600 -0.115 0.000 0.984 377 E CA 0.773 57.169 56.400 -0.007 0.000 0.806 377 E CB 0.051 29.763 29.700 0.020 0.000 0.750 377 E HN 0.738 nan 8.360 nan 0.000 0.458 378 S N -2.350 113.248 115.700 -0.171 0.000 2.627 378 S HA 0.264 4.735 4.470 0.001 0.000 0.268 378 S C 0.336 174.761 174.600 -0.291 0.000 1.130 378 S CA -0.772 57.230 58.200 -0.329 0.000 0.819 378 S CB -0.406 62.671 63.200 -0.205 0.000 1.100 378 S HN 0.018 nan 8.310 nan 0.000 0.465 379 F N 0.908 120.692 119.950 -0.276 0.000 2.234 379 F HA -0.004 4.523 4.527 0.001 0.000 0.299 379 F C 2.414 178.082 175.800 -0.220 0.000 1.087 379 F CA 1.092 58.878 58.000 -0.356 0.000 1.340 379 F CB -0.145 38.724 39.000 -0.219 0.000 1.031 379 F HN 0.599 nan 8.300 nan 0.000 0.500 380 E N 0.449 120.683 120.200 0.057 0.000 2.077 380 E HA -0.228 4.123 4.350 0.001 0.000 0.193 380 E C 1.530 178.166 176.600 0.059 0.000 0.989 380 E CA 1.498 57.936 56.400 0.064 0.000 0.800 380 E CB -0.306 29.419 29.700 0.041 0.000 0.746 380 E HN 0.296 nan 8.360 nan 0.000 0.452 381 D N -0.275 120.142 120.400 0.028 0.000 2.144 381 D HA -0.063 4.578 4.640 0.001 0.000 0.200 381 D C 1.817 178.194 176.300 0.128 0.000 0.978 381 D CA 1.304 55.343 54.000 0.065 0.000 0.833 381 D CB -0.072 40.756 40.800 0.047 0.000 0.961 381 D HN 0.167 nan 8.370 nan 0.000 0.470 382 A N 0.591 123.456 122.820 0.075 0.000 1.933 382 A HA -0.197 4.124 4.320 0.001 0.000 0.218 382 A C 2.112 179.898 177.584 0.336 0.000 1.175 382 A CA 1.670 53.804 52.037 0.163 0.000 0.628 382 A CB -0.649 18.120 19.000 -0.385 0.000 0.814 382 A HN 0.239 nan 8.150 nan 0.000 0.444 383 K N -0.533 120.015 120.400 0.247 0.000 2.026 383 K HA -0.191 4.129 4.320 0.001 0.000 0.208 383 K C 1.831 178.610 176.600 0.299 0.000 1.048 383 K CA 1.559 58.113 56.287 0.444 0.000 0.929 383 K CB -0.152 32.544 32.500 0.325 0.000 0.713 383 K HN 0.359 nan 8.250 nan 0.000 0.439 384 E N 1.114 121.438 120.200 0.207 0.000 2.051 384 E HA -0.172 4.179 4.350 0.001 0.000 0.192 384 E C 1.949 178.652 176.600 0.172 0.000 0.991 384 E CA 1.270 57.764 56.400 0.157 0.000 0.799 384 E CB -0.043 29.723 29.700 0.111 0.000 0.748 384 E HN 0.352 nan 8.360 nan 0.000 0.449 385 K N -0.111 120.410 120.400 0.202 0.000 2.097 385 K HA -0.059 4.261 4.320 0.001 0.000 0.206 385 K C 2.086 178.817 176.600 0.218 0.000 1.049 385 K CA 0.984 57.370 56.287 0.165 0.000 0.933 385 K CB -0.060 32.512 32.500 0.121 0.000 0.717 385 K HN 0.071 nan 8.250 nan 0.000 0.442 386 M N 0.419 120.223 119.600 0.340 0.000 2.229 386 M HA -0.082 4.398 4.480 0.001 0.000 0.264 386 M C 1.871 178.339 176.300 0.279 0.000 1.063 386 M CA 1.441 56.963 55.300 0.371 0.000 1.114 386 M CB -0.666 32.184 32.600 0.418 0.000 1.387 386 M HN 0.094 nan 8.290 nan 0.000 0.420 387 R N 0.158 120.781 120.500 0.206 0.000 2.073 387 R HA -0.144 4.197 4.340 0.001 0.000 0.234 387 R C 2.080 178.447 176.300 0.112 0.000 1.134 387 R CA 1.436 57.613 56.100 0.130 0.000 0.952 387 R CB -0.267 30.096 30.300 0.105 0.000 0.850 387 R HN 0.514 nan 8.270 nan 0.000 0.433 388 E N -0.063 120.215 120.200 0.130 0.000 2.077 388 E HA -0.213 4.137 4.350 0.001 0.000 0.193 388 E C 1.714 178.396 176.600 0.137 0.000 0.989 388 E CA 1.168 57.632 56.400 0.107 0.000 0.800 388 E CB -0.199 29.561 29.700 0.101 0.000 0.746 388 E HN 0.206 nan 8.360 nan 0.000 0.452 389 F N 2.070 122.032 119.950 0.019 0.000 2.075 389 F HA -0.216 4.311 4.527 0.001 0.000 0.297 389 F C 2.634 178.441 175.800 0.011 0.000 1.113 389 F CA 2.064 60.069 58.000 0.009 0.000 1.218 389 F CB -0.886 38.123 39.000 0.014 0.000 0.984 389 F HN -0.011 nan 8.300 nan 0.000 0.472 390 T N -1.895 112.611 114.554 -0.080 0.000 2.897 390 T HA -0.214 4.137 4.350 0.001 0.000 0.271 390 T C 1.841 176.428 174.700 -0.187 0.000 1.084 390 T CA 1.504 63.475 62.100 -0.215 0.000 1.123 390 T CB -0.670 68.168 68.868 -0.051 0.000 0.865 390 T HN 0.351 nan 8.240 nan 0.000 0.496 391 K N 1.167 121.503 120.400 -0.106 0.000 2.362 391 K HA -0.007 4.314 4.320 0.001 0.000 0.200 391 K C 2.240 178.775 176.600 -0.109 0.000 1.046 391 K CA 1.448 57.686 56.287 -0.082 0.000 0.952 391 K CB -0.135 32.345 32.500 -0.033 0.000 0.753 391 K HN 0.687 nan 8.250 nan 0.000 0.466 392 T N -1.661 112.791 114.554 -0.170 0.000 3.069 392 T HA 0.218 4.569 4.350 0.001 0.000 0.252 392 T C 0.725 175.290 174.700 -0.224 0.000 1.053 392 T CA -0.547 61.455 62.100 -0.162 0.000 0.964 392 T CB -0.410 68.387 68.868 -0.118 0.000 1.005 392 T HN 0.170 nan 8.240 nan 0.000 0.532 393 I N 0.000 120.391 120.570 -0.298 0.000 2.984 393 I HA 0.000 4.171 4.170 0.001 0.000 0.288 393 I CA 0.000 61.137 61.300 -0.272 0.000 1.566 393 I CB 0.000 37.746 38.000 -0.424 0.000 1.214 393 I HN 0.000 nan 8.210 nan 0.000 0.494