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 1rl3_1_A DATA FIRST_RESID 109 DATA SEQUENCE ASYVRKVIPK DYKTMAALAK AIEKNVLFSH LDDNERSDIF DAMFPVSFIA DATA SEQUENCE GETVIQQGDE GDNFYVIDQG EMDVYVNNEW ATSVGEGGSF GELALIYGTP DATA SEQUENCE RAATVKAKTN VKLWGIDRDS YRRILMGSTL RKRKMYEEFL SKVSILESLD DATA SEQUENCE KWERLTVADA LEPVQFEDGQ KIVVQGEPGD EFFIILEGSA AVLQRRSENE DATA SEQUENCE EFVEVGRLGP SDYFGEIALL MNRPRAATVV ARGPLKCVKL DRPRFERVLG DATA SEQUENCE PCSDILKRNI QQYNSFVS 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 109 A HA 0.000 nan 4.320 nan 0.000 0.244 109 A C 0.000 177.636 177.584 0.086 0.000 1.274 109 A CA 0.000 52.070 52.037 0.054 0.000 0.836 109 A CB 0.000 19.030 19.000 0.050 0.000 0.831 110 S N 0.931 116.674 115.700 0.072 0.000 2.596 110 S HA 0.647 5.118 4.470 0.001 0.000 0.260 110 S C -0.108 174.589 174.600 0.162 0.000 1.336 110 S CA 0.297 58.546 58.200 0.081 0.000 0.993 110 S CB 0.427 63.635 63.200 0.013 0.000 0.923 110 S HN 1.800 nan 8.310 nan 0.000 0.567 111 Y N -0.963 119.348 120.300 0.018 0.000 2.373 111 Y HA 0.542 5.093 4.550 0.001 0.000 0.327 111 Y C -0.197 175.717 175.900 0.023 0.000 1.036 111 Y CA -1.601 56.511 58.100 0.020 0.000 1.265 111 Y CB 0.519 38.992 38.460 0.022 0.000 1.108 111 Y HN 0.544 nan 8.280 nan 0.000 0.471 112 V N 0.883 120.831 119.914 0.058 0.000 3.387 112 V HA 0.641 4.762 4.120 0.001 0.000 0.353 112 V C 0.521 176.645 176.094 0.051 0.000 1.193 112 V CA 0.806 63.104 62.300 -0.004 0.000 1.379 112 V CB -2.238 29.592 31.823 0.012 0.000 1.157 112 V HN 0.989 nan 8.190 nan 0.000 0.431 113 R N -0.257 120.326 120.500 0.138 0.000 2.888 113 R HA 0.939 5.280 4.340 0.001 0.000 0.264 113 R C 0.394 176.850 176.300 0.260 0.000 1.045 113 R CA -0.363 55.862 56.100 0.208 0.000 0.962 113 R CB 1.022 31.474 30.300 0.254 0.000 1.210 113 R HN 0.102 nan 8.270 nan 0.000 0.479 114 K N -0.944 119.588 120.400 0.220 0.000 1.496 114 K HA 0.014 4.335 4.320 0.001 0.000 0.103 114 K C 0.118 176.810 176.600 0.152 0.000 2.186 114 K CA 0.790 57.209 56.287 0.219 0.000 0.945 114 K CB -1.281 31.332 32.500 0.189 0.000 2.369 114 K HN 1.478 nan 8.250 nan 0.000 0.325 115 V N 2.958 122.948 119.914 0.128 0.000 2.899 115 V HA -0.079 4.042 4.120 0.001 0.000 0.293 115 V C 0.535 176.688 176.094 0.097 0.000 1.114 115 V CA 1.617 63.979 62.300 0.103 0.000 1.270 115 V CB -0.772 31.101 31.823 0.082 0.000 0.814 115 V HN 0.313 nan 8.190 nan 0.000 0.457 116 I N 6.218 126.854 120.570 0.111 0.000 2.495 116 I HA 0.590 4.761 4.170 0.001 0.000 0.277 116 I C -1.109 175.072 176.117 0.107 0.000 1.045 116 I CA -1.874 59.488 61.300 0.104 0.000 1.135 116 I CB 1.709 39.781 38.000 0.120 0.000 1.241 116 I HN 0.545 nan 8.210 nan 0.000 0.469 117 P HA -0.309 nan 4.420 nan 0.000 0.224 117 P C -0.636 176.716 177.300 0.087 0.000 0.837 117 P CA 1.913 65.056 63.100 0.073 0.000 1.060 117 P CB -0.106 31.629 31.700 0.059 0.000 0.717 118 K N -1.332 119.130 120.400 0.103 0.000 7.036 118 K HA -0.139 4.182 4.320 0.001 0.000 0.759 118 K C 0.182 176.842 176.600 0.101 0.000 2.417 118 K CA 0.521 56.880 56.287 0.120 0.000 1.750 118 K CB -0.732 31.852 32.500 0.141 0.000 1.984 118 K HN 0.430 nan 8.250 nan 0.000 0.300 119 D N 1.842 122.304 120.400 0.104 0.000 2.228 119 D HA -0.084 4.557 4.640 0.001 0.000 0.259 119 D C 1.056 177.443 176.300 0.145 0.000 1.249 119 D CA 0.275 54.343 54.000 0.113 0.000 0.997 119 D CB -0.002 40.861 40.800 0.106 0.000 1.151 119 D HN 0.421 nan 8.370 nan 0.000 0.536 120 Y N 0.456 120.773 120.300 0.028 0.000 2.114 120 Y HA -0.061 4.490 4.550 0.001 0.000 0.284 120 Y C 2.211 178.131 175.900 0.034 0.000 1.119 120 Y CA 1.781 59.892 58.100 0.018 0.000 1.108 120 Y CB -0.312 38.153 38.460 0.008 0.000 0.995 120 Y HN 0.113 nan 8.280 nan 0.000 0.491 121 K N -0.333 120.000 120.400 -0.111 0.000 2.034 121 K HA -0.209 4.111 4.320 0.001 0.000 0.214 121 K C 2.200 178.745 176.600 -0.092 0.000 1.051 121 K CA 1.953 58.130 56.287 -0.183 0.000 0.931 121 K CB -1.216 31.276 32.500 -0.013 0.000 0.715 121 K HN 0.368 nan 8.250 nan 0.000 0.446 122 T N 1.640 116.211 114.554 0.028 0.000 2.607 122 T HA -0.201 4.150 4.350 0.001 0.000 0.267 122 T C 1.883 176.648 174.700 0.109 0.000 1.049 122 T CA 2.075 64.260 62.100 0.142 0.000 1.162 122 T CB -0.206 68.763 68.868 0.169 0.000 0.863 122 T HN 0.143 nan 8.240 nan 0.000 0.424 123 M N 1.321 120.936 119.600 0.025 0.000 2.106 123 M HA -0.074 4.407 4.480 0.001 0.000 0.259 123 M C 2.201 178.437 176.300 -0.106 0.000 1.068 123 M CA 1.944 57.227 55.300 -0.028 0.000 1.100 123 M CB -0.892 31.690 32.600 -0.030 0.000 1.351 123 M HN 0.246 nan 8.290 nan 0.000 0.404 124 A N -0.432 122.252 122.820 -0.225 0.000 1.858 124 A HA 0.052 4.373 4.320 0.001 0.000 0.216 124 A C 2.411 179.938 177.584 -0.094 0.000 1.190 124 A CA 2.390 54.285 52.037 -0.237 0.000 0.617 124 A CB -1.613 17.128 19.000 -0.432 0.000 0.827 124 A HN 0.666 nan 8.150 nan 0.000 0.443 125 A N -0.222 122.585 122.820 -0.022 0.000 1.870 125 A HA -0.240 4.081 4.320 0.001 0.000 0.219 125 A C 2.174 179.792 177.584 0.056 0.000 1.224 125 A CA 2.225 54.340 52.037 0.131 0.000 0.650 125 A CB -1.025 18.169 19.000 0.323 0.000 0.836 125 A HN 0.899 nan 8.150 nan 0.000 0.454 126 L N -0.421 120.690 121.223 -0.187 0.000 2.013 126 L HA -0.170 4.170 4.340 0.001 0.000 0.212 126 L C 2.728 179.349 176.870 -0.416 0.000 1.073 126 L CA 2.601 56.941 54.840 -0.832 0.000 0.753 126 L CB -0.865 40.706 42.059 -0.812 0.000 0.890 126 L HN 0.412 nan 8.230 nan 0.000 0.432 127 A N -1.038 121.778 122.820 -0.006 0.000 1.933 127 A HA -0.247 4.073 4.320 0.001 0.000 0.218 127 A C 2.443 180.010 177.584 -0.028 0.000 1.175 127 A CA 1.871 53.997 52.037 0.148 0.000 0.628 127 A CB -0.591 18.476 19.000 0.112 0.000 0.814 127 A HN 0.515 nan 8.150 nan 0.000 0.444 128 K N -0.285 120.088 120.400 -0.044 0.000 1.991 128 K HA -0.139 4.182 4.320 0.001 0.000 0.212 128 K C 2.274 178.847 176.600 -0.044 0.000 1.049 128 K CA 1.287 57.561 56.287 -0.022 0.000 0.932 128 K CB -0.378 32.129 32.500 0.011 0.000 0.717 128 K HN 0.374 nan 8.250 nan 0.000 0.441 129 A N 1.733 124.510 122.820 -0.072 0.000 1.849 129 A HA -0.213 4.107 4.320 0.001 0.000 0.217 129 A C 2.152 179.628 177.584 -0.179 0.000 1.202 129 A CA 1.904 53.896 52.037 -0.076 0.000 0.629 129 A CB -0.922 18.028 19.000 -0.084 0.000 0.834 129 A HN 0.395 nan 8.150 nan 0.000 0.447 130 I N 0.211 120.495 120.570 -0.477 0.000 2.236 130 I HA -0.351 3.820 4.170 0.001 0.000 0.249 130 I C 2.551 178.505 176.117 -0.272 0.000 1.102 130 I CA 2.162 63.020 61.300 -0.737 0.000 1.365 130 I CB -0.422 36.840 38.000 -1.230 0.000 1.051 130 I HN 0.702 nan 8.210 nan 0.000 0.420 131 E N 2.372 122.482 120.200 -0.150 0.000 2.204 131 E HA -0.249 4.102 4.350 0.001 0.000 0.195 131 E C 1.837 178.435 176.600 -0.004 0.000 0.990 131 E CA 1.654 58.026 56.400 -0.047 0.000 0.821 131 E CB -0.284 29.405 29.700 -0.019 0.000 0.750 131 E HN 0.628 nan 8.360 nan 0.000 0.477 132 K N -0.856 119.551 120.400 0.012 0.000 2.354 132 K HA 0.113 4.434 4.320 0.001 0.000 0.194 132 K C 0.497 177.132 176.600 0.058 0.000 1.038 132 K CA -0.282 56.024 56.287 0.033 0.000 1.052 132 K CB 0.042 32.562 32.500 0.034 0.000 0.861 132 K HN -0.083 nan 8.250 nan 0.000 0.535 133 N N 1.889 120.662 118.700 0.123 0.000 2.430 133 N HA 0.029 4.770 4.740 0.001 0.000 0.265 133 N C 0.647 176.196 175.510 0.066 0.000 1.100 133 N CA -0.023 53.114 53.050 0.145 0.000 0.961 133 N CB 1.667 40.355 38.487 0.336 0.000 1.075 133 N HN -0.085 nan 8.380 nan 0.000 0.478 134 V N 4.480 124.365 119.914 -0.048 0.000 3.241 134 V HA -0.123 3.998 4.120 0.001 0.000 0.269 134 V C 2.114 178.039 176.094 -0.281 0.000 1.151 134 V CA 0.625 62.843 62.300 -0.136 0.000 1.158 134 V CB -0.419 31.346 31.823 -0.097 0.000 0.764 134 V HN 0.689 nan 8.190 nan 0.000 0.508 135 L N -1.071 119.946 121.223 -0.344 0.000 2.465 135 L HA 0.029 4.370 4.340 0.001 0.000 0.224 135 L C 1.708 178.121 176.870 -0.762 0.000 1.145 135 L CA 1.865 56.364 54.840 -0.568 0.000 0.834 135 L CB -0.622 41.027 42.059 -0.684 0.000 0.944 135 L HN 0.381 nan 8.230 nan 0.000 0.451 136 F N -1.959 117.841 119.950 -0.248 0.000 2.706 136 F HA 0.135 4.663 4.527 0.002 0.000 0.308 136 F C 2.308 177.938 175.800 -0.284 0.000 1.095 136 F CA -0.038 57.812 58.000 -0.251 0.000 1.244 136 F CB -0.489 38.369 39.000 -0.236 0.000 1.063 136 F HN -0.115 nan 8.300 nan 0.000 0.582 137 S N -0.716 114.819 115.700 -0.276 0.000 2.392 137 S HA -0.209 4.262 4.470 0.001 0.000 0.232 137 S C 0.937 175.380 174.600 -0.262 0.000 1.041 137 S CA 1.416 59.426 58.200 -0.317 0.000 1.026 137 S CB -0.602 62.319 63.200 -0.466 0.000 0.845 137 S HN 0.423 nan 8.310 nan 0.000 0.465 138 H N 0.807 119.860 119.070 -0.028 0.000 2.713 138 H HA 0.459 5.016 4.556 0.001 0.000 0.294 138 H C -0.182 175.122 175.328 -0.039 0.000 1.366 138 H CA -0.034 55.990 56.048 -0.040 0.000 1.139 138 H CB -0.813 28.911 29.762 -0.064 0.000 1.487 138 H HN 0.308 nan 8.280 nan 0.000 0.504 139 L N 1.084 122.327 121.223 0.032 0.000 2.341 139 L HA 0.281 4.622 4.340 0.001 0.000 0.267 139 L C 0.159 177.040 176.870 0.019 0.000 1.009 139 L CA -1.298 53.554 54.840 0.019 0.000 0.819 139 L CB 2.053 44.121 42.059 0.015 0.000 1.323 139 L HN 0.194 nan 8.230 nan 0.000 0.425 140 D N -1.498 118.909 120.400 0.012 0.000 2.332 140 D HA 0.189 4.830 4.640 0.001 0.000 0.252 140 D C 0.238 176.548 176.300 0.016 0.000 1.050 140 D CA -0.555 53.452 54.000 0.012 0.000 0.970 140 D CB 1.015 41.818 40.800 0.005 0.000 1.141 140 D HN 0.530 nan 8.370 nan 0.000 0.485 141 D N 0.006 120.415 120.400 0.016 0.000 2.154 141 D HA -0.273 4.368 4.640 0.001 0.000 0.190 141 D C 1.267 177.580 176.300 0.022 0.000 1.003 141 D CA 1.955 55.967 54.000 0.020 0.000 0.849 141 D CB -0.321 40.486 40.800 0.011 0.000 0.942 141 D HN 0.525 nan 8.370 nan 0.000 0.446 142 N N 0.322 119.030 118.700 0.014 0.000 2.043 142 N HA -0.166 4.575 4.740 0.001 0.000 0.193 142 N C 1.680 177.199 175.510 0.014 0.000 1.037 142 N CA 0.982 54.039 53.050 0.013 0.000 0.851 142 N CB -0.119 38.372 38.487 0.006 0.000 1.027 142 N HN 0.288 nan 8.380 nan 0.000 0.422 143 E N 0.816 121.019 120.200 0.006 0.000 2.110 143 E HA -0.169 4.181 4.350 0.001 0.000 0.193 143 E C 2.086 178.690 176.600 0.006 0.000 0.988 143 E CA 0.534 56.932 56.400 -0.004 0.000 0.804 143 E CB -0.031 29.660 29.700 -0.015 0.000 0.745 143 E HN 0.264 nan 8.360 nan 0.000 0.458 144 R N 0.719 121.235 120.500 0.026 0.000 2.091 144 R HA -0.153 4.188 4.340 0.001 0.000 0.238 144 R C 2.488 178.867 176.300 0.131 0.000 1.136 144 R CA 1.480 57.610 56.100 0.050 0.000 0.959 144 R CB -0.326 30.027 30.300 0.089 0.000 0.856 144 R HN 0.057 nan 8.270 nan 0.000 0.437 145 S N 0.589 116.356 115.700 0.111 0.000 2.359 145 S HA -0.171 4.300 4.470 0.001 0.000 0.224 145 S C 1.378 176.041 174.600 0.105 0.000 1.035 145 S CA 1.791 60.060 58.200 0.115 0.000 1.018 145 S CB -0.256 62.975 63.200 0.052 0.000 0.876 145 S HN 0.367 nan 8.310 nan 0.000 0.448 146 D N 1.194 121.626 120.400 0.053 0.000 2.084 146 D HA -0.084 4.556 4.640 0.001 0.000 0.194 146 D C 2.119 178.429 176.300 0.017 0.000 0.990 146 D CA 1.209 55.228 54.000 0.031 0.000 0.826 146 D CB -0.400 40.400 40.800 0.000 0.000 0.971 146 D HN 0.345 nan 8.370 nan 0.000 0.453 147 I N 0.717 121.268 120.570 -0.032 0.000 2.118 147 I HA -0.268 3.903 4.170 0.001 0.000 0.241 147 I C 2.456 178.476 176.117 -0.161 0.000 1.070 147 I CA 1.044 62.278 61.300 -0.111 0.000 1.327 147 I CB -1.157 36.726 38.000 -0.196 0.000 1.034 147 I HN -0.067 nan 8.210 nan 0.000 0.405 148 F N 1.383 121.242 119.950 -0.152 0.000 2.095 148 F HA -0.258 4.269 4.527 0.001 0.000 0.298 148 F C 2.504 178.250 175.800 -0.090 0.000 1.104 148 F CA 1.876 59.770 58.000 -0.177 0.000 1.232 148 F CB -0.643 38.261 39.000 -0.160 0.000 0.987 148 F HN 0.147 nan 8.300 nan 0.000 0.475 149 D N -0.323 120.175 120.400 0.163 0.000 2.084 149 D HA -0.128 4.513 4.640 0.001 0.000 0.194 149 D C 2.321 178.691 176.300 0.116 0.000 0.990 149 D CA 1.510 55.581 54.000 0.119 0.000 0.826 149 D CB -0.563 40.292 40.800 0.093 0.000 0.971 149 D HN 0.201 nan 8.370 nan 0.000 0.453 150 A N 0.611 123.485 122.820 0.090 0.000 2.019 150 A HA -0.094 4.227 4.320 0.001 0.000 0.219 150 A C 1.418 179.095 177.584 0.155 0.000 1.164 150 A CA 0.729 52.833 52.037 0.112 0.000 0.644 150 A CB -0.266 18.770 19.000 0.061 0.000 0.805 150 A HN 0.180 nan 8.150 nan 0.000 0.449 151 M N -0.536 119.106 119.600 0.070 0.000 2.228 151 M HA 0.474 4.955 4.480 0.001 0.000 0.326 151 M C -0.338 176.088 176.300 0.209 0.000 1.122 151 M CA 0.132 55.442 55.300 0.018 0.000 1.161 151 M CB 0.634 33.138 32.600 -0.159 0.000 1.437 151 M HN 0.461 nan 8.290 nan 0.000 0.465 152 F N -0.006 120.077 119.950 0.221 0.000 2.686 152 F HA 0.859 5.386 4.527 0.001 0.000 0.311 152 F C -3.088 172.944 175.800 0.387 0.000 1.128 152 F CA -2.386 55.774 58.000 0.267 0.000 0.946 152 F CB 0.624 39.709 39.000 0.141 0.000 1.336 152 F HN 0.267 nan 8.300 nan 0.000 0.457 153 P HA 0.673 nan 4.420 nan 0.000 0.285 153 P C -1.367 176.032 177.300 0.165 0.000 1.285 153 P CA -0.599 62.508 63.100 0.011 0.000 0.854 153 P CB 2.629 34.258 31.700 -0.119 0.000 1.180 154 V N -4.021 115.862 119.914 -0.052 0.000 3.225 154 V HA 0.783 4.904 4.120 0.001 0.000 0.293 154 V C -1.006 175.037 176.094 -0.085 0.000 1.405 154 V CA -0.746 61.579 62.300 0.042 0.000 1.038 154 V CB 1.310 33.333 31.823 0.334 0.000 1.123 154 V HN 0.722 nan 8.190 nan 0.000 0.447 155 S N 0.963 116.510 115.700 -0.255 0.000 2.541 155 S HA 0.947 5.418 4.470 0.001 0.000 0.271 155 S C -1.851 172.432 174.600 -0.529 0.000 1.133 155 S CA -0.347 57.724 58.200 -0.216 0.000 0.876 155 S CB 1.469 64.574 63.200 -0.159 0.000 1.105 155 S HN 0.809 nan 8.310 nan 0.000 0.470 156 F N 2.471 122.423 119.950 0.004 0.000 2.613 156 F HA 0.617 5.145 4.527 0.002 0.000 0.310 156 F C -0.181 175.616 175.800 -0.005 0.000 1.085 156 F CA -0.950 57.051 58.000 0.002 0.000 0.945 156 F CB 1.583 40.582 39.000 -0.002 0.000 1.298 156 F HN 0.522 nan 8.300 nan 0.000 0.455 157 I N 0.758 121.428 120.570 0.167 0.000 2.525 157 I HA 0.750 4.921 4.170 0.001 0.000 0.301 157 I C 0.158 176.327 176.117 0.087 0.000 0.992 157 I CA -1.503 59.853 61.300 0.094 0.000 1.162 157 I CB 1.541 39.571 38.000 0.050 0.000 1.332 157 I HN 0.707 nan 8.210 nan 0.000 0.458 158 A N 3.963 126.819 122.820 0.060 0.000 2.589 158 A HA 0.316 4.637 4.320 0.001 0.000 0.259 158 A C 1.320 178.930 177.584 0.043 0.000 1.000 158 A CA 1.146 53.210 52.037 0.045 0.000 0.847 158 A CB -1.233 17.788 19.000 0.036 0.000 0.885 158 A HN 1.561 nan 8.150 nan 0.000 0.508 159 G N 1.643 110.466 108.800 0.037 0.000 2.491 159 G HA2 -0.190 3.770 3.960 0.001 0.000 0.203 159 G HA3 -0.190 3.770 3.960 0.001 0.000 0.203 159 G C 0.310 175.225 174.900 0.025 0.000 1.052 159 G CA 0.271 45.391 45.100 0.032 0.000 0.675 159 G HN 0.991 nan 8.290 nan 0.000 0.504 160 E N 1.181 121.411 120.200 0.049 0.000 2.418 160 E HA 0.481 4.832 4.350 0.001 0.000 0.261 160 E C -0.307 176.269 176.600 -0.040 0.000 1.070 160 E CA 0.610 57.048 56.400 0.063 0.000 0.931 160 E CB 0.442 30.267 29.700 0.208 0.000 0.954 160 E HN 0.136 nan 8.360 nan 0.000 0.439 161 T N 2.584 117.086 114.554 -0.086 0.000 2.797 161 T HA 0.266 4.617 4.350 0.001 0.000 0.279 161 T C 0.648 175.110 174.700 -0.397 0.000 0.991 161 T CA -0.791 61.178 62.100 -0.217 0.000 0.979 161 T CB 1.460 70.250 68.868 -0.130 0.000 0.943 161 T HN 0.310 nan 8.240 nan 0.000 0.444 162 V N 4.071 123.619 119.914 -0.610 0.000 2.581 162 V HA 0.346 4.467 4.120 0.001 0.000 0.240 162 V C 0.624 176.441 176.094 -0.461 0.000 1.054 162 V CA 0.721 62.539 62.300 -0.804 0.000 1.076 162 V CB 0.029 31.244 31.823 -1.013 0.000 0.748 162 V HN 0.699 nan 8.190 nan 0.000 0.474 163 I N 0.492 120.815 120.570 -0.411 0.000 2.474 163 I HA 0.503 4.674 4.170 0.001 0.000 0.294 163 I C -0.400 175.591 176.117 -0.210 0.000 1.005 163 I CA -0.430 60.709 61.300 -0.268 0.000 1.113 163 I CB 1.972 39.809 38.000 -0.271 0.000 1.289 163 I HN 0.141 nan 8.210 nan 0.000 0.436 164 Q N 3.900 123.620 119.800 -0.134 0.000 2.240 164 Q HA 0.395 4.735 4.340 0.001 0.000 0.260 164 Q C -0.945 175.002 176.000 -0.088 0.000 1.018 164 Q CA -0.420 55.322 55.803 -0.101 0.000 0.898 164 Q CB 1.469 30.166 28.738 -0.068 0.000 1.301 164 Q HN 0.503 nan 8.270 nan 0.000 0.469 165 Q N -0.029 119.726 119.800 -0.074 0.000 2.261 165 Q HA 0.533 4.874 4.340 0.001 0.000 0.252 165 Q C -0.614 175.359 176.000 -0.044 0.000 0.915 165 Q CA 0.372 56.137 55.803 -0.065 0.000 0.915 165 Q CB 0.895 29.597 28.738 -0.060 0.000 1.204 165 Q HN 0.933 nan 8.270 nan 0.000 0.421 166 G N 3.420 112.200 108.800 -0.035 0.000 2.515 166 G HA2 -0.227 3.734 3.960 0.001 0.000 0.208 166 G HA3 -0.227 3.734 3.960 0.001 0.000 0.208 166 G C -1.013 173.878 174.900 -0.014 0.000 0.737 166 G CA 0.290 45.379 45.100 -0.019 0.000 0.987 166 G HN 0.757 nan 8.290 nan 0.000 0.307 167 D N 0.854 121.251 120.400 -0.004 0.000 4.113 167 D HA 0.597 5.238 4.640 0.001 0.000 0.322 167 D C -0.284 176.027 176.300 0.019 0.000 1.576 167 D CA -0.596 53.407 54.000 0.004 0.000 0.977 167 D CB 0.346 41.146 40.800 -0.001 0.000 1.429 167 D HN 0.303 nan 8.370 nan 0.000 0.645 168 E N -0.415 119.803 120.200 0.030 0.000 2.369 168 E HA 0.580 4.931 4.350 0.001 0.000 0.270 168 E C -0.594 176.040 176.600 0.056 0.000 0.909 168 E CA -0.783 55.642 56.400 0.042 0.000 0.775 168 E CB 1.883 31.610 29.700 0.044 0.000 1.270 168 E HN 0.430 nan 8.360 nan 0.000 0.445 169 G N 2.066 110.902 108.800 0.059 0.000 2.865 169 G HA2 0.090 4.050 3.960 0.001 0.000 0.292 169 G HA3 0.090 4.050 3.960 0.001 0.000 0.292 169 G C 0.519 175.473 174.900 0.090 0.000 0.800 169 G CA -0.296 44.845 45.100 0.068 0.000 1.838 169 G HN 0.350 nan 8.290 nan 0.000 0.535 170 D N 1.604 122.079 120.400 0.125 0.000 2.144 170 D HA -0.063 4.578 4.640 0.001 0.000 0.207 170 D C 0.718 177.128 176.300 0.183 0.000 0.970 170 D CA 0.742 54.837 54.000 0.158 0.000 0.853 170 D CB -0.113 40.805 40.800 0.197 0.000 1.007 170 D HN 0.560 nan 8.370 nan 0.000 0.469 171 N N -1.758 117.078 118.700 0.227 0.000 3.043 171 N HA 0.158 4.899 4.740 0.001 0.000 0.243 171 N C -1.493 174.123 175.510 0.177 0.000 1.347 171 N CA -0.812 52.342 53.050 0.174 0.000 0.896 171 N CB 1.147 39.719 38.487 0.140 0.000 1.501 171 N HN 0.058 nan 8.380 nan 0.000 0.504 172 F N 0.758 120.622 119.950 -0.144 0.000 2.403 172 F HA 0.475 5.002 4.527 0.001 0.000 0.320 172 F C -0.936 174.650 175.800 -0.356 0.000 1.176 172 F CA 0.094 57.996 58.000 -0.163 0.000 1.206 172 F CB 0.635 39.536 39.000 -0.166 0.000 1.235 172 F HN 0.465 nan 8.300 nan 0.000 0.565 173 Y N 2.310 121.855 120.300 -1.258 0.000 2.433 173 Y HA 0.523 5.074 4.550 0.001 0.000 0.337 173 Y C -1.046 174.048 175.900 -1.344 0.000 1.026 173 Y CA -1.025 56.391 58.100 -1.141 0.000 1.037 173 Y CB 2.012 39.719 38.460 -1.255 0.000 1.245 173 Y HN 0.277 nan 8.280 nan 0.000 0.443 174 V N 4.777 124.354 119.914 -0.563 0.000 2.628 174 V HA 0.428 4.548 4.120 0.001 0.000 0.306 174 V C -0.156 175.883 176.094 -0.092 0.000 1.045 174 V CA -0.915 61.233 62.300 -0.253 0.000 0.905 174 V CB 2.061 33.938 31.823 0.090 0.000 0.997 174 V HN 0.601 nan 8.190 nan 0.000 0.436 175 I N 3.515 124.071 120.570 -0.023 0.000 2.322 175 I HA 0.148 4.319 4.170 0.001 0.000 0.292 175 I C 1.270 177.441 176.117 0.090 0.000 1.060 175 I CA 0.094 61.422 61.300 0.047 0.000 1.309 175 I CB 0.757 38.821 38.000 0.107 0.000 1.415 175 I HN 0.750 nan 8.210 nan 0.000 0.492 176 D N 4.878 125.290 120.400 0.020 0.000 2.120 176 D HA -0.072 4.569 4.640 0.001 0.000 0.202 176 D C 0.512 176.851 176.300 0.065 0.000 0.972 176 D CA 1.323 55.375 54.000 0.087 0.000 0.837 176 D CB 0.657 41.389 40.800 -0.112 0.000 0.989 176 D HN 0.593 nan 8.370 nan 0.000 0.469 177 Q N -1.259 118.551 119.800 0.017 0.000 2.391 177 Q HA 0.475 4.816 4.340 0.001 0.000 0.279 177 Q C -0.610 175.410 176.000 0.034 0.000 1.028 177 Q CA -0.081 55.741 55.803 0.032 0.000 0.836 177 Q CB 2.140 30.890 28.738 0.020 0.000 1.414 177 Q HN 0.287 nan 8.270 nan 0.000 0.397 178 G N 2.070 110.896 108.800 0.043 0.000 2.447 178 G HA2 -0.116 3.844 3.960 0.001 0.000 0.220 178 G HA3 -0.116 3.844 3.960 0.001 0.000 0.220 178 G C -1.394 173.537 174.900 0.052 0.000 1.261 178 G CA -0.486 44.640 45.100 0.044 0.000 1.000 178 G HN 0.579 nan 8.290 nan 0.000 0.515 179 E N -0.510 119.718 120.200 0.046 0.000 2.314 179 E HA 0.627 4.978 4.350 0.001 0.000 0.272 179 E C -0.258 176.346 176.600 0.006 0.000 0.884 179 E CA -0.992 55.431 56.400 0.038 0.000 0.753 179 E CB 1.589 31.312 29.700 0.038 0.000 1.213 179 E HN 0.428 nan 8.360 nan 0.000 0.432 180 M N 1.155 120.736 119.600 -0.031 0.000 2.762 180 M HA 0.495 4.976 4.480 0.001 0.000 0.306 180 M C -0.968 175.185 176.300 -0.245 0.000 1.223 180 M CA -0.706 54.499 55.300 -0.160 0.000 0.896 180 M CB 1.256 33.705 32.600 -0.252 0.000 1.684 180 M HN 0.369 nan 8.290 nan 0.000 0.491 181 D N 0.674 120.844 120.400 -0.383 0.000 2.863 181 D HA 0.524 5.164 4.640 0.001 0.000 0.245 181 D C -1.268 174.569 176.300 -0.771 0.000 1.211 181 D CA -0.161 53.498 54.000 -0.569 0.000 0.888 181 D CB 2.364 42.927 40.800 -0.394 0.000 1.483 181 D HN 0.175 nan 8.370 nan 0.000 0.533 182 V N 3.097 122.410 119.914 -1.002 0.000 2.427 182 V HA 0.422 4.543 4.120 0.001 0.000 0.286 182 V C -0.697 174.823 176.094 -0.957 0.000 1.034 182 V CA -0.545 61.227 62.300 -0.879 0.000 0.893 182 V CB 0.938 32.264 31.823 -0.829 0.000 0.982 182 V HN 0.435 nan 8.190 nan 0.000 0.452 183 Y N 2.530 122.583 120.300 -0.412 0.000 2.361 183 Y HA 0.639 5.190 4.550 0.001 0.000 0.337 183 Y C -0.189 175.570 175.900 -0.234 0.000 0.965 183 Y CA -0.934 57.000 58.100 -0.278 0.000 1.091 183 Y CB 2.376 40.729 38.460 -0.178 0.000 1.182 183 Y HN 0.367 nan 8.280 nan 0.000 0.450 184 V N 4.230 124.138 119.914 -0.009 0.000 2.448 184 V HA 0.239 4.359 4.120 0.001 0.000 0.295 184 V C -0.580 175.512 176.094 -0.004 0.000 1.025 184 V CA -1.312 60.959 62.300 -0.049 0.000 0.859 184 V CB 1.419 33.191 31.823 -0.085 0.000 0.988 184 V HN 0.936 nan 8.190 nan 0.000 0.431 185 N N 4.410 123.097 118.700 -0.022 0.000 2.650 185 N HA -0.201 4.540 4.740 0.001 0.000 0.272 185 N C 0.407 175.905 175.510 -0.019 0.000 1.058 185 N CA 0.851 53.888 53.050 -0.021 0.000 0.765 185 N CB -0.981 37.497 38.487 -0.014 0.000 0.902 185 N HN 0.907 nan 8.380 nan 0.000 0.551 186 N N -2.064 116.608 118.700 -0.047 0.000 2.675 186 N HA -0.249 4.492 4.740 0.001 0.000 0.252 186 N C 0.148 175.608 175.510 -0.083 0.000 1.008 186 N CA 1.824 54.803 53.050 -0.118 0.000 0.779 186 N CB -0.725 37.687 38.487 -0.124 0.000 0.954 186 N HN 0.927 nan 8.380 nan 0.000 0.541 187 E N -0.531 119.708 120.200 0.066 0.000 2.314 187 E HA 0.347 4.698 4.350 0.001 0.000 0.272 187 E C -0.763 176.078 176.600 0.402 0.000 0.884 187 E CA -0.857 55.654 56.400 0.186 0.000 0.753 187 E CB 0.920 30.685 29.700 0.107 0.000 1.213 187 E HN 0.372 nan 8.360 nan 0.000 0.432 188 W N 1.938 123.425 121.300 0.312 0.000 2.209 188 W HA 0.389 5.050 4.660 0.001 0.000 0.344 188 W C 0.182 176.677 176.519 -0.041 0.000 1.285 188 W CA 1.103 58.516 57.345 0.112 0.000 1.267 188 W CB 0.853 30.349 29.460 0.059 0.000 1.167 188 W HN 0.871 nan 8.180 nan 0.000 0.574 189 A N 3.645 125.780 122.820 -1.141 0.000 1.807 189 A HA 0.351 4.672 4.320 0.001 0.000 0.178 189 A C 0.245 177.304 177.584 -0.874 0.000 2.008 189 A CA 0.977 52.543 52.037 -0.785 0.000 1.178 189 A CB 0.128 18.762 19.000 -0.609 0.000 0.966 189 A HN 0.576 nan 8.150 nan 0.000 0.653 190 T N -2.666 111.260 114.554 -1.046 0.000 2.838 190 T HA 0.620 4.970 4.350 0.001 0.000 0.292 190 T C -0.695 173.557 174.700 -0.746 0.000 1.113 190 T CA -0.051 61.732 62.100 -0.529 0.000 1.008 190 T CB 1.567 70.333 68.868 -0.171 0.000 1.259 190 T HN 0.534 nan 8.240 nan 0.000 0.520 191 S N 1.050 116.633 115.700 -0.196 0.000 2.577 191 S HA 0.488 4.958 4.470 0.001 0.000 0.294 191 S C -0.412 174.164 174.600 -0.039 0.000 1.161 191 S CA -0.664 57.478 58.200 -0.095 0.000 1.143 191 S CB -0.362 62.984 63.200 0.243 0.000 0.991 191 S HN 0.677 nan 8.310 nan 0.000 0.475 192 V N 5.341 125.197 119.914 -0.097 0.000 2.446 192 V HA 0.378 4.498 4.120 0.001 0.000 0.276 192 V C 1.391 177.529 176.094 0.074 0.000 1.030 192 V CA 0.087 62.418 62.300 0.051 0.000 1.033 192 V CB 0.158 32.026 31.823 0.075 0.000 0.993 192 V HN 0.822 nan 8.190 nan 0.000 0.477 193 G N 3.426 112.282 108.800 0.093 0.000 2.535 193 G HA2 0.401 4.361 3.960 0.001 0.000 0.303 193 G HA3 0.401 4.361 3.960 0.001 0.000 0.303 193 G C -0.204 174.752 174.900 0.093 0.000 1.237 193 G CA -0.618 44.529 45.100 0.079 0.000 0.986 193 G HN 0.747 nan 8.290 nan 0.000 0.494 194 E N -0.607 119.639 120.200 0.077 0.000 2.417 194 E HA 0.357 4.708 4.350 0.001 0.000 0.261 194 E C 1.198 177.846 176.600 0.079 0.000 1.000 194 E CA 0.938 57.386 56.400 0.080 0.000 0.919 194 E CB -0.032 29.708 29.700 0.067 0.000 0.955 194 E HN 0.978 nan 8.360 nan 0.000 0.455 195 G N 2.857 111.712 108.800 0.090 0.000 2.278 195 G HA2 -0.216 3.744 3.960 0.001 0.000 0.210 195 G HA3 -0.216 3.744 3.960 0.001 0.000 0.210 195 G C 0.525 175.474 174.900 0.082 0.000 1.000 195 G CA -0.143 45.008 45.100 0.086 0.000 0.635 195 G HN 0.882 nan 8.290 nan 0.000 0.495 196 G N -0.043 108.813 108.800 0.093 0.000 2.553 196 G HA2 0.738 4.699 3.960 0.001 0.000 0.278 196 G HA3 0.738 4.699 3.960 0.001 0.000 0.278 196 G C 0.332 175.287 174.900 0.091 0.000 1.349 196 G CA 1.146 46.315 45.100 0.114 0.000 1.037 196 G HN 1.871 nan 8.290 nan 0.000 0.508 197 S N -1.930 113.850 115.700 0.133 0.000 2.643 197 S HA 0.823 5.294 4.470 0.001 0.000 0.270 197 S C -1.057 173.619 174.600 0.126 0.000 1.166 197 S CA -0.632 57.492 58.200 -0.127 0.000 0.815 197 S CB 1.628 64.749 63.200 -0.132 0.000 1.139 197 S HN 1.765 nan 8.310 nan 0.000 0.472 198 F N -2.892 117.002 119.950 -0.094 0.000 2.858 198 F HA 0.835 5.363 4.527 0.001 0.000 0.319 198 F C 0.678 176.504 175.800 0.045 0.000 1.166 198 F CA -0.370 57.689 58.000 0.098 0.000 0.899 198 F CB 0.698 39.679 39.000 -0.030 0.000 1.332 198 F HN 1.647 nan 8.300 nan 0.000 0.461 199 G N 0.038 109.107 108.800 0.448 0.000 2.157 199 G HA2 -0.259 3.701 3.960 0.001 0.000 0.239 199 G HA3 -0.259 3.701 3.960 0.001 0.000 0.239 199 G C 0.778 175.843 174.900 0.276 0.000 0.982 199 G CA 0.455 45.760 45.100 0.341 0.000 0.650 199 G HN 1.191 nan 8.290 nan 0.000 0.527 200 E N 0.514 120.911 120.200 0.327 0.000 2.076 200 E HA 0.006 4.357 4.350 0.001 0.000 0.190 200 E C 2.434 179.008 176.600 -0.043 0.000 0.979 200 E CA 1.143 57.505 56.400 -0.063 0.000 0.807 200 E CB -0.559 29.142 29.700 0.002 0.000 0.761 200 E HN 0.388 nan 8.360 nan 0.000 0.454 201 L N 2.053 123.367 121.223 0.152 0.000 2.010 201 L HA -0.239 4.102 4.340 0.001 0.000 0.219 201 L C 2.830 179.797 176.870 0.161 0.000 1.077 201 L CA 2.412 57.393 54.840 0.234 0.000 0.773 201 L CB -1.679 40.547 42.059 0.278 0.000 0.892 201 L HN 0.299 nan 8.230 nan 0.000 0.436 202 A N -0.481 122.398 122.820 0.098 0.000 1.834 202 A HA -0.209 4.112 4.320 0.001 0.000 0.216 202 A C 2.268 179.860 177.584 0.013 0.000 1.203 202 A CA 2.041 54.121 52.037 0.071 0.000 0.621 202 A CB -1.040 17.993 19.000 0.054 0.000 0.841 202 A HN 0.429 nan 8.150 nan 0.000 0.446 203 L N -0.822 120.373 121.223 -0.046 0.000 2.103 203 L HA -0.272 4.069 4.340 0.001 0.000 0.215 203 L C 2.513 179.317 176.870 -0.109 0.000 1.080 203 L CA 1.702 56.488 54.840 -0.090 0.000 0.764 203 L CB -0.851 41.068 42.059 -0.233 0.000 0.890 203 L HN 0.416 nan 8.230 nan 0.000 0.435 204 I N -1.841 118.609 120.570 -0.199 0.000 2.339 204 I HA -0.223 3.948 4.170 0.001 0.000 0.245 204 I C 1.708 177.530 176.117 -0.492 0.000 1.096 204 I CA 1.169 62.246 61.300 -0.371 0.000 1.408 204 I CB -0.032 37.594 38.000 -0.623 0.000 1.092 204 I HN 0.117 nan 8.210 nan 0.000 0.423 205 Y N 0.749 121.070 120.300 0.036 0.000 2.458 205 Y HA 0.358 4.909 4.550 0.002 0.000 0.256 205 Y C 1.552 177.468 175.900 0.027 0.000 1.159 205 Y CA -0.290 57.829 58.100 0.032 0.000 1.261 205 Y CB -0.314 38.165 38.460 0.033 0.000 1.119 205 Y HN 0.183 nan 8.280 nan 0.000 0.524 206 G N 1.784 110.636 108.800 0.087 0.000 2.393 206 G HA2 -0.269 3.691 3.960 0.001 0.000 0.299 206 G HA3 -0.269 3.691 3.960 0.001 0.000 0.299 206 G C 0.107 175.062 174.900 0.092 0.000 0.990 206 G CA 1.050 46.194 45.100 0.073 0.000 1.118 206 G HN 0.425 nan 8.290 nan 0.000 0.513 207 T N 0.800 115.419 114.554 0.108 0.000 2.949 207 T HA 0.631 4.982 4.350 0.001 0.000 0.300 207 T C -2.018 172.722 174.700 0.067 0.000 0.988 207 T CA -0.844 61.309 62.100 0.089 0.000 0.993 207 T CB 2.008 70.942 68.868 0.111 0.000 0.984 207 T HN 0.241 nan 8.240 nan 0.000 0.442 208 P HA -0.151 nan 4.420 nan 0.000 0.272 208 P C -0.489 176.823 177.300 0.019 0.000 1.161 208 P CA 0.325 63.440 63.100 0.026 0.000 0.756 208 P CB 0.398 32.107 31.700 0.014 0.000 0.761 209 R N 2.123 122.627 120.500 0.007 0.000 2.630 209 R HA 0.124 4.465 4.340 0.001 0.000 0.286 209 R C 1.453 177.728 176.300 -0.041 0.000 1.391 209 R CA 0.179 56.272 56.100 -0.012 0.000 1.027 209 R CB -0.617 29.668 30.300 -0.025 0.000 1.099 209 R HN 0.469 nan 8.270 nan 0.000 0.525 210 A N 1.877 124.676 122.820 -0.035 0.000 2.283 210 A HA 0.067 4.388 4.320 0.001 0.000 0.203 210 A C 0.696 178.218 177.584 -0.102 0.000 1.297 210 A CA 1.376 53.380 52.037 -0.056 0.000 0.828 210 A CB -0.186 18.790 19.000 -0.041 0.000 0.749 210 A HN 0.764 nan 8.150 nan 0.000 0.511 211 A N -2.870 119.875 122.820 -0.125 0.000 2.515 211 A HA 0.639 4.960 4.320 0.001 0.000 0.292 211 A C -0.508 176.971 177.584 -0.175 0.000 1.065 211 A CA -0.240 51.696 52.037 -0.168 0.000 0.641 211 A CB 0.183 19.023 19.000 -0.266 0.000 1.306 211 A HN 0.272 nan 8.150 nan 0.000 0.441 212 T N 1.133 115.579 114.554 -0.180 0.000 2.809 212 T HA 0.576 4.926 4.350 0.001 0.000 0.284 212 T C -0.836 173.699 174.700 -0.275 0.000 0.992 212 T CA -0.313 61.681 62.100 -0.177 0.000 0.957 212 T CB 1.115 69.938 68.868 -0.074 0.000 0.942 212 T HN 1.008 nan 8.240 nan 0.000 0.439 213 V N 3.881 123.554 119.914 -0.401 0.000 2.370 213 V HA 0.532 4.653 4.120 0.001 0.000 0.283 213 V C 0.075 175.891 176.094 -0.464 0.000 1.023 213 V CA -0.874 61.076 62.300 -0.583 0.000 0.857 213 V CB 1.109 32.334 31.823 -0.996 0.000 0.985 213 V HN 0.695 nan 8.190 nan 0.000 0.443 214 K N 2.763 122.951 120.400 -0.353 0.000 2.270 214 K HA 0.741 5.062 4.320 0.001 0.000 0.255 214 K C -0.037 176.445 176.600 -0.197 0.000 0.936 214 K CA -0.676 55.481 56.287 -0.216 0.000 0.809 214 K CB 2.264 34.745 32.500 -0.032 0.000 1.131 214 K HN 0.848 nan 8.250 nan 0.000 0.427 215 A N 3.209 125.943 122.820 -0.144 0.000 2.505 215 A HA -0.015 4.306 4.320 0.001 0.000 0.271 215 A C 1.174 178.747 177.584 -0.019 0.000 1.112 215 A CA 0.356 52.353 52.037 -0.066 0.000 0.781 215 A CB 0.008 19.014 19.000 0.010 0.000 1.059 215 A HN 0.909 nan 8.150 nan 0.000 0.508 216 K N 1.583 121.973 120.400 -0.017 0.000 2.057 216 K HA -0.079 4.242 4.320 0.001 0.000 0.206 216 K C 0.798 177.417 176.600 0.031 0.000 1.050 216 K CA 1.751 58.051 56.287 0.022 0.000 0.935 216 K CB -0.017 32.503 32.500 0.034 0.000 0.715 216 K HN 0.870 nan 8.250 nan 0.000 0.439 217 T N -0.906 113.666 114.554 0.029 0.000 2.916 217 T HA 0.306 4.657 4.350 0.001 0.000 0.292 217 T C -0.565 174.160 174.700 0.042 0.000 1.064 217 T CA -1.230 60.890 62.100 0.033 0.000 1.011 217 T CB 1.236 70.123 68.868 0.032 0.000 1.152 217 T HN 0.049 nan 8.240 nan 0.000 0.510 218 N N 0.922 119.647 118.700 0.041 0.000 2.353 218 N HA 0.344 5.084 4.740 0.001 0.000 0.248 218 N C -0.049 175.492 175.510 0.052 0.000 1.240 218 N CA -0.138 52.942 53.050 0.050 0.000 0.862 218 N CB 0.840 39.346 38.487 0.032 0.000 1.086 218 N HN 0.881 nan 8.380 nan 0.000 0.453 219 V N -1.940 118.019 119.914 0.075 0.000 2.932 219 V HA 0.456 4.577 4.120 0.001 0.000 0.307 219 V C -0.498 175.627 176.094 0.053 0.000 1.147 219 V CA -1.160 61.179 62.300 0.066 0.000 0.951 219 V CB 2.297 34.174 31.823 0.091 0.000 1.031 219 V HN 0.608 nan 8.190 nan 0.000 0.426 220 K N 3.449 123.836 120.400 -0.021 0.000 2.130 220 K HA 0.802 5.123 4.320 0.001 0.000 0.268 220 K C -1.368 175.126 176.600 -0.176 0.000 0.983 220 K CA -0.580 55.633 56.287 -0.124 0.000 0.893 220 K CB 1.441 33.825 32.500 -0.193 0.000 1.066 220 K HN 0.867 nan 8.250 nan 0.000 0.450 221 L N 2.228 123.298 121.223 -0.256 0.000 2.251 221 L HA 0.587 4.928 4.340 0.001 0.000 0.244 221 L C -1.287 175.200 176.870 -0.638 0.000 1.095 221 L CA -1.233 53.441 54.840 -0.276 0.000 0.910 221 L CB 1.597 43.723 42.059 0.112 0.000 1.516 221 L HN 0.689 nan 8.230 nan 0.000 0.429 222 W N -0.588 120.634 121.300 -0.130 0.000 2.839 222 W HA 0.675 5.335 4.660 0.001 0.000 0.334 222 W C -0.005 176.137 176.519 -0.629 0.000 1.064 222 W CA -0.513 56.641 57.345 -0.319 0.000 1.236 222 W CB 2.122 31.439 29.460 -0.238 0.000 1.405 222 W HN 0.462 nan 8.180 nan 0.000 0.478 223 G N 2.134 110.376 108.800 -0.930 0.000 2.685 223 G HA2 0.872 4.833 3.960 0.001 0.000 0.298 223 G HA3 0.872 4.833 3.960 0.001 0.000 0.298 223 G C -1.909 172.304 174.900 -1.145 0.000 1.277 223 G CA -0.956 43.337 45.100 -1.346 0.000 0.986 223 G HN 0.582 nan 8.290 nan 0.000 0.487 224 I N 0.221 120.492 120.570 -0.500 0.000 2.743 224 I HA 0.231 4.402 4.170 0.001 0.000 0.292 224 I C -1.096 175.113 176.117 0.153 0.000 1.343 224 I CA -1.058 60.212 61.300 -0.049 0.000 1.038 224 I CB 2.168 40.189 38.000 0.035 0.000 1.311 224 I HN 0.714 nan 8.210 nan 0.000 0.426 225 D N 6.856 127.404 120.400 0.247 0.000 2.488 225 D HA -0.059 4.582 4.640 0.001 0.000 0.238 225 D C 0.922 177.314 176.300 0.154 0.000 1.138 225 D CA -0.221 53.901 54.000 0.204 0.000 0.873 225 D CB 0.953 41.864 40.800 0.186 0.000 1.183 225 D HN 0.750 nan 8.370 nan 0.000 0.458 226 R N 2.030 122.609 120.500 0.132 0.000 2.170 226 R HA -0.183 4.158 4.340 0.001 0.000 0.242 226 R C 0.816 177.177 176.300 0.102 0.000 1.145 226 R CA 1.263 57.426 56.100 0.106 0.000 0.984 226 R CB -0.329 30.013 30.300 0.070 0.000 0.869 226 R HN 0.420 nan 8.270 nan 0.000 0.455 227 D N 0.602 121.040 120.400 0.063 0.000 2.149 227 D HA -0.039 4.601 4.640 0.001 0.000 0.201 227 D C 1.686 177.952 176.300 -0.058 0.000 0.972 227 D CA 1.289 55.282 54.000 -0.011 0.000 0.835 227 D CB 0.054 40.812 40.800 -0.070 0.000 0.966 227 D HN 0.253 nan 8.370 nan 0.000 0.476 228 S N -0.065 115.612 115.700 -0.040 0.000 2.387 228 S HA -0.122 4.348 4.470 0.001 0.000 0.226 228 S C 1.760 176.344 174.600 -0.027 0.000 1.026 228 S CA 0.279 58.444 58.200 -0.058 0.000 0.972 228 S CB -0.178 63.009 63.200 -0.022 0.000 0.814 228 S HN 0.339 nan 8.310 nan 0.000 0.477 229 Y N 2.611 122.866 120.300 -0.076 0.000 2.114 229 Y HA -0.148 4.403 4.550 0.001 0.000 0.284 229 Y C 2.393 178.208 175.900 -0.142 0.000 1.143 229 Y CA 1.577 59.605 58.100 -0.121 0.000 1.135 229 Y CB -0.115 38.276 38.460 -0.114 0.000 0.980 229 Y HN 0.069 nan 8.280 nan 0.000 0.499 230 R N -0.207 120.375 120.500 0.137 0.000 2.081 230 R HA -0.177 4.163 4.340 0.001 0.000 0.235 230 R C 2.454 178.701 176.300 -0.089 0.000 1.131 230 R CA 1.672 57.791 56.100 0.032 0.000 0.960 230 R CB -0.417 29.909 30.300 0.044 0.000 0.856 230 R HN 0.313 nan 8.270 nan 0.000 0.436 231 R N 0.537 120.984 120.500 -0.088 0.000 2.189 231 R HA -0.012 4.328 4.340 0.001 0.000 0.218 231 R C 1.630 177.852 176.300 -0.129 0.000 1.074 231 R CA 1.116 57.155 56.100 -0.102 0.000 0.991 231 R CB 0.212 30.448 30.300 -0.106 0.000 0.883 231 R HN 0.235 nan 8.270 nan 0.000 0.457 232 I N -1.638 118.824 120.570 -0.180 0.000 4.033 232 I HA -0.036 4.135 4.170 0.001 0.000 0.296 232 I C 1.519 177.454 176.117 -0.302 0.000 1.210 232 I CA 0.057 61.242 61.300 -0.192 0.000 1.341 232 I CB 0.225 38.140 38.000 -0.142 0.000 1.369 232 I HN 0.027 nan 8.210 nan 0.000 0.453 233 L N 0.124 121.020 121.223 -0.546 0.000 2.253 233 L HA 0.073 4.414 4.340 0.001 0.000 0.205 233 L C 2.466 178.889 176.870 -0.745 0.000 1.078 233 L CA 0.648 55.013 54.840 -0.792 0.000 0.805 233 L CB -0.110 41.157 42.059 -1.320 0.000 0.963 233 L HN 0.250 nan 8.230 nan 0.000 0.459 234 M N 0.430 119.605 119.600 -0.709 0.000 2.255 234 M HA -0.223 4.258 4.480 0.001 0.000 0.260 234 M C 2.216 178.391 176.300 -0.208 0.000 1.069 234 M CA 2.580 57.679 55.300 -0.335 0.000 1.089 234 M CB -0.719 31.786 32.600 -0.159 0.000 1.269 234 M HN 0.250 nan 8.290 nan 0.000 0.434 235 G N -0.678 108.020 108.800 -0.171 0.000 2.599 235 G HA2 -0.390 3.571 3.960 0.001 0.000 0.219 235 G HA3 -0.390 3.571 3.960 0.001 0.000 0.219 235 G C 1.506 176.336 174.900 -0.116 0.000 1.193 235 G CA 1.948 46.976 45.100 -0.120 0.000 0.778 235 G HN 0.653 nan 8.290 nan 0.000 0.589 236 S N -0.736 114.888 115.700 -0.126 0.000 2.419 236 S HA -0.080 4.391 4.470 0.001 0.000 0.233 236 S C 2.256 176.812 174.600 -0.073 0.000 1.016 236 S CA 2.251 60.398 58.200 -0.087 0.000 0.974 236 S CB -0.500 62.694 63.200 -0.010 0.000 0.786 236 S HN 0.311 nan 8.310 nan 0.000 0.492 237 T N 2.201 116.683 114.554 -0.120 0.000 2.852 237 T HA 0.268 4.618 4.350 0.001 0.000 0.256 237 T C 1.699 176.375 174.700 -0.040 0.000 1.038 237 T CA 1.111 63.157 62.100 -0.090 0.000 1.141 237 T CB -0.354 68.424 68.868 -0.149 0.000 0.869 237 T HN 0.321 nan 8.240 nan 0.000 0.439 238 L N 0.597 121.792 121.223 -0.047 0.000 2.012 238 L HA -0.119 4.222 4.340 0.001 0.000 0.210 238 L C 2.928 179.793 176.870 -0.008 0.000 1.073 238 L CA 1.496 56.332 54.840 -0.006 0.000 0.748 238 L CB -0.527 41.520 42.059 -0.020 0.000 0.891 238 L HN 0.160 nan 8.230 nan 0.000 0.431 239 R N 0.244 120.718 120.500 -0.043 0.000 2.080 239 R HA -0.241 4.099 4.340 0.001 0.000 0.236 239 R C 2.365 178.631 176.300 -0.057 0.000 1.137 239 R CA 1.872 57.934 56.100 -0.062 0.000 0.943 239 R CB -0.328 29.915 30.300 -0.096 0.000 0.846 239 R HN 0.108 nan 8.270 nan 0.000 0.431 240 K N 1.037 121.415 120.400 -0.037 0.000 2.059 240 K HA -0.201 4.120 4.320 0.001 0.000 0.212 240 K C 2.007 178.685 176.600 0.129 0.000 1.050 240 K CA 1.780 58.093 56.287 0.043 0.000 0.927 240 K CB -0.095 32.456 32.500 0.085 0.000 0.714 240 K HN 0.116 nan 8.250 nan 0.000 0.447 241 R N -0.140 120.415 120.500 0.091 0.000 2.066 241 R HA -0.089 4.252 4.340 0.001 0.000 0.232 241 R C 2.252 178.602 176.300 0.083 0.000 1.131 241 R CA 1.566 57.731 56.100 0.110 0.000 0.955 241 R CB -0.367 29.980 30.300 0.078 0.000 0.851 241 R HN 0.054 nan 8.270 nan 0.000 0.432 242 K N 1.198 121.619 120.400 0.035 0.000 2.442 242 K HA -0.089 4.232 4.320 0.001 0.000 0.199 242 K C 1.627 178.199 176.600 -0.047 0.000 1.044 242 K CA 1.255 57.546 56.287 0.007 0.000 0.941 242 K CB -0.052 32.444 32.500 -0.006 0.000 0.759 242 K HN 0.145 nan 8.250 nan 0.000 0.472 243 M N -1.081 118.454 119.600 -0.109 0.000 2.428 243 M HA 0.069 4.550 4.480 0.001 0.000 0.239 243 M C -0.032 175.989 176.300 -0.466 0.000 1.121 243 M CA 0.604 55.706 55.300 -0.331 0.000 1.019 243 M CB 0.476 32.774 32.600 -0.503 0.000 1.485 243 M HN 0.130 nan 8.290 nan 0.000 0.484 244 Y N -1.778 118.549 120.300 0.046 0.000 2.563 244 Y HA 0.175 4.726 4.550 0.001 0.000 0.273 244 Y C 1.617 177.598 175.900 0.136 0.000 1.034 244 Y CA -0.101 58.076 58.100 0.129 0.000 1.217 244 Y CB 0.044 38.576 38.460 0.120 0.000 1.380 244 Y HN 0.169 nan 8.280 nan 0.000 0.568 245 E N 1.600 121.925 120.200 0.207 0.000 2.045 245 E HA -0.257 4.094 4.350 0.001 0.000 0.212 245 E C 1.837 178.511 176.600 0.123 0.000 1.039 245 E CA 2.518 58.995 56.400 0.130 0.000 0.860 245 E CB -0.008 29.742 29.700 0.083 0.000 0.776 245 E HN 0.394 nan 8.360 nan 0.000 0.467 246 E N -0.537 119.735 120.200 0.121 0.000 2.012 246 E HA -0.215 4.136 4.350 0.001 0.000 0.197 246 E C 2.040 178.733 176.600 0.155 0.000 1.007 246 E CA 1.317 57.784 56.400 0.111 0.000 0.816 246 E CB -0.566 29.194 29.700 0.100 0.000 0.762 246 E HN 0.358 nan 8.360 nan 0.000 0.451 247 F N 1.694 121.686 119.950 0.069 0.000 2.106 247 F HA -0.258 4.270 4.527 0.002 0.000 0.299 247 F C 2.075 177.930 175.800 0.091 0.000 1.082 247 F CA 1.510 59.565 58.000 0.092 0.000 1.244 247 F CB -0.288 38.799 39.000 0.146 0.000 0.997 247 F HN -0.056 nan 8.300 nan 0.000 0.486 248 L N -0.401 120.782 121.223 -0.067 0.000 2.270 248 L HA -0.075 4.265 4.340 0.001 0.000 0.210 248 L C 2.519 179.315 176.870 -0.125 0.000 1.104 248 L CA 0.968 55.690 54.840 -0.197 0.000 0.804 248 L CB -0.874 41.153 42.059 -0.054 0.000 0.937 248 L HN 0.273 nan 8.230 nan 0.000 0.450 249 S N 0.037 115.709 115.700 -0.047 0.000 2.537 249 S HA -0.128 4.343 4.470 0.001 0.000 0.240 249 S C 0.994 175.571 174.600 -0.039 0.000 0.981 249 S CA 0.679 58.863 58.200 -0.026 0.000 0.948 249 S CB -0.295 62.908 63.200 0.005 0.000 0.759 249 S HN 0.452 nan 8.310 nan 0.000 0.531 250 K N 1.050 121.403 120.400 -0.078 0.000 3.271 250 K HA 0.408 4.728 4.320 0.001 0.000 0.192 250 K C -1.357 175.177 176.600 -0.110 0.000 1.108 250 K CA -0.240 56.009 56.287 -0.063 0.000 0.902 250 K CB 1.516 34.001 32.500 -0.025 0.000 0.889 250 K HN 0.147 nan 8.250 nan 0.000 0.520 251 V N 1.133 120.980 119.914 -0.111 0.000 2.465 251 V HA 0.036 4.157 4.120 0.001 0.000 0.263 251 V C 0.832 176.937 176.094 0.017 0.000 0.981 251 V CA -0.427 61.824 62.300 -0.082 0.000 0.838 251 V CB 0.617 32.310 31.823 -0.217 0.000 1.068 251 V HN 0.563 nan 8.190 nan 0.000 0.458 252 S N 3.315 119.068 115.700 0.088 0.000 3.905 252 S HA -0.405 4.066 4.470 0.001 0.000 0.537 252 S C 1.881 176.504 174.600 0.039 0.000 0.934 252 S CA 2.788 61.065 58.200 0.128 0.000 3.401 252 S CB -1.031 62.389 63.200 0.366 0.000 2.340 252 S HN 0.925 nan 8.310 nan 0.000 0.480 253 I N 1.042 121.601 120.570 -0.019 0.000 2.121 253 I HA -0.230 3.941 4.170 0.001 0.000 0.243 253 I C 1.823 177.865 176.117 -0.125 0.000 1.047 253 I CA 2.257 63.473 61.300 -0.140 0.000 1.308 253 I CB -1.046 36.725 38.000 -0.382 0.000 1.015 253 I HN 0.404 nan 8.210 nan 0.000 0.410 254 L N 1.325 122.472 121.223 -0.127 0.000 2.786 254 L HA 0.013 4.354 4.340 0.001 0.000 0.250 254 L C 2.874 179.703 176.870 -0.068 0.000 1.151 254 L CA 0.617 55.392 54.840 -0.108 0.000 0.910 254 L CB -1.508 40.488 42.059 -0.105 0.000 1.082 254 L HN 0.481 nan 8.230 nan 0.000 0.433 255 E N 0.706 120.877 120.200 -0.048 0.000 2.072 255 E HA -0.137 4.214 4.350 0.001 0.000 0.190 255 E C 1.928 178.514 176.600 -0.022 0.000 0.982 255 E CA 1.150 57.535 56.400 -0.026 0.000 0.803 255 E CB -0.418 29.277 29.700 -0.009 0.000 0.755 255 E HN 0.599 nan 8.360 nan 0.000 0.453 256 S N -0.109 115.573 115.700 -0.029 0.000 2.967 256 S HA 0.449 4.920 4.470 0.001 0.000 0.254 256 S C -0.132 174.457 174.600 -0.019 0.000 1.089 256 S CA -0.195 57.993 58.200 -0.020 0.000 1.183 256 S CB -0.535 62.651 63.200 -0.023 0.000 0.848 256 S HN 0.206 nan 8.310 nan 0.000 0.477 257 L N 2.021 123.233 121.223 -0.019 0.000 2.385 257 L HA 0.483 4.824 4.340 0.001 0.000 0.273 257 L C -0.197 176.682 176.870 0.015 0.000 0.990 257 L CA -0.421 54.413 54.840 -0.009 0.000 0.821 257 L CB 1.635 43.671 42.059 -0.038 0.000 1.279 257 L HN 0.150 nan 8.230 nan 0.000 0.412 258 D N 2.276 122.702 120.400 0.043 0.000 2.354 258 D HA -0.033 4.608 4.640 0.001 0.000 0.238 258 D C 0.900 177.245 176.300 0.074 0.000 1.250 258 D CA -0.079 53.957 54.000 0.061 0.000 0.911 258 D CB 1.011 41.861 40.800 0.083 0.000 1.163 258 D HN 0.452 nan 8.370 nan 0.000 0.456 259 K N 0.224 120.672 120.400 0.080 0.000 2.152 259 K HA -0.195 4.126 4.320 0.001 0.000 0.206 259 K C 1.908 178.583 176.600 0.124 0.000 1.048 259 K CA 1.170 57.505 56.287 0.081 0.000 0.933 259 K CB -0.056 32.487 32.500 0.072 0.000 0.721 259 K HN 0.555 nan 8.250 nan 0.000 0.447 260 W N 1.804 123.097 121.300 -0.012 0.000 2.453 260 W HA -0.031 4.630 4.660 0.001 0.000 0.289 260 W C 1.418 177.932 176.519 -0.008 0.000 1.215 260 W CA 1.196 58.539 57.345 -0.002 0.000 1.297 260 W CB 0.208 29.660 29.460 -0.014 0.000 1.113 260 W HN 0.089 nan 8.180 nan 0.000 0.551 261 E N -0.031 120.268 120.200 0.164 0.000 2.153 261 E HA -0.224 4.126 4.350 0.001 0.000 0.194 261 E C 2.118 178.611 176.600 -0.179 0.000 0.988 261 E CA 1.183 57.565 56.400 -0.030 0.000 0.811 261 E CB -0.259 29.482 29.700 0.069 0.000 0.746 261 E HN 0.355 nan 8.360 nan 0.000 0.466 262 R N 0.361 120.793 120.500 -0.113 0.000 2.093 262 R HA -0.004 4.337 4.340 0.001 0.000 0.224 262 R C 2.471 178.681 176.300 -0.149 0.000 1.101 262 R CA 0.629 56.662 56.100 -0.111 0.000 0.979 262 R CB -0.184 30.085 30.300 -0.052 0.000 0.877 262 R HN 0.175 nan 8.270 nan 0.000 0.441 263 L N 0.073 121.183 121.223 -0.188 0.000 2.046 263 L HA -0.165 4.176 4.340 0.001 0.000 0.208 263 L C 2.289 178.973 176.870 -0.311 0.000 1.077 263 L CA 1.392 56.113 54.840 -0.198 0.000 0.747 263 L CB -0.760 41.180 42.059 -0.200 0.000 0.896 263 L HN 0.199 nan 8.230 nan 0.000 0.432 264 T N -0.544 113.687 114.554 -0.539 0.000 2.737 264 T HA -0.185 4.166 4.350 0.001 0.000 0.269 264 T C 1.976 176.499 174.700 -0.294 0.000 1.040 264 T CA 1.369 63.143 62.100 -0.544 0.000 1.142 264 T CB -0.238 68.199 68.868 -0.718 0.000 0.861 264 T HN 0.076 nan 8.240 nan 0.000 0.456 265 V N 1.216 120.987 119.914 -0.237 0.000 2.379 265 V HA -0.106 4.015 4.120 0.001 0.000 0.245 265 V C 2.801 178.797 176.094 -0.162 0.000 1.044 265 V CA 1.505 63.703 62.300 -0.170 0.000 1.036 265 V CB -1.108 30.632 31.823 -0.139 0.000 0.664 265 V HN 0.530 nan 8.190 nan 0.000 0.453 266 A N 0.194 122.927 122.820 -0.143 0.000 1.851 266 A HA -0.295 4.026 4.320 0.001 0.000 0.216 266 A C 1.967 179.483 177.584 -0.115 0.000 1.195 266 A CA 2.257 54.222 52.037 -0.120 0.000 0.622 266 A CB -0.889 18.117 19.000 0.010 0.000 0.831 266 A HN 0.537 nan 8.150 nan 0.000 0.444 267 D N 0.133 120.471 120.400 -0.102 0.000 2.160 267 D HA -0.168 4.473 4.640 0.001 0.000 0.189 267 D C 1.978 178.228 176.300 -0.084 0.000 1.003 267 D CA 2.083 56.032 54.000 -0.084 0.000 0.846 267 D CB -0.632 40.100 40.800 -0.113 0.000 0.949 267 D HN 0.465 nan 8.370 nan 0.000 0.446 268 A N 0.201 122.958 122.820 -0.105 0.000 2.239 268 A HA 0.050 4.370 4.320 0.001 0.000 0.209 268 A C 1.042 178.571 177.584 -0.090 0.000 1.171 268 A CA 0.035 52.021 52.037 -0.085 0.000 0.768 268 A CB -0.545 18.409 19.000 -0.077 0.000 0.790 268 A HN 0.184 nan 8.150 nan 0.000 0.478 269 L N 0.195 121.338 121.223 -0.134 0.000 2.456 269 L HA 0.175 4.515 4.340 0.001 0.000 0.272 269 L C 0.535 177.341 176.870 -0.108 0.000 1.189 269 L CA 0.072 54.802 54.840 -0.184 0.000 0.846 269 L CB 0.687 42.493 42.059 -0.423 0.000 1.111 269 L HN 0.389 nan 8.230 nan 0.000 0.475 270 E N 4.796 124.933 120.200 -0.105 0.000 2.325 270 E HA 0.330 4.681 4.350 0.001 0.000 0.248 270 E C -2.480 174.082 176.600 -0.064 0.000 0.912 270 E CA -1.998 54.370 56.400 -0.054 0.000 0.782 270 E CB 1.572 31.239 29.700 -0.056 0.000 1.264 270 E HN 0.245 nan 8.360 nan 0.000 0.417 271 P HA -0.061 nan 4.420 nan 0.000 0.263 271 P C -1.016 176.232 177.300 -0.088 0.000 1.195 271 P CA 0.010 63.090 63.100 -0.033 0.000 0.762 271 P CB 0.817 32.526 31.700 0.015 0.000 0.799 272 V N 4.928 124.742 119.914 -0.166 0.000 2.558 272 V HA 0.131 4.252 4.120 0.001 0.000 0.261 272 V C -0.261 175.415 176.094 -0.697 0.000 0.958 272 V CA -0.465 61.645 62.300 -0.316 0.000 0.852 272 V CB 0.529 32.228 31.823 -0.207 0.000 1.067 272 V HN 0.509 nan 8.190 nan 0.000 0.468 273 Q N 3.431 122.949 119.800 -0.470 0.000 2.340 273 Q HA 0.562 4.903 4.340 0.001 0.000 0.249 273 Q C -1.160 174.542 176.000 -0.496 0.000 0.957 273 Q CA -0.164 55.374 55.803 -0.440 0.000 0.882 273 Q CB 1.469 30.104 28.738 -0.173 0.000 1.235 273 Q HN 0.479 nan 8.270 nan 0.000 0.439 274 F N -0.480 119.499 119.950 0.048 0.000 2.846 274 F HA 0.569 5.097 4.527 0.001 0.000 0.388 274 F C 0.989 176.800 175.800 0.019 0.000 1.259 274 F CA -0.320 57.701 58.000 0.036 0.000 1.118 274 F CB -0.206 38.815 39.000 0.034 0.000 1.512 274 F HN 0.756 nan 8.300 nan 0.000 0.502 275 E N -0.672 119.687 120.200 0.265 0.000 2.869 275 E HA 0.456 4.807 4.350 0.001 0.000 0.258 275 E C -1.551 175.105 176.600 0.093 0.000 1.354 275 E CA -0.481 55.993 56.400 0.124 0.000 1.065 275 E CB -0.218 29.528 29.700 0.076 0.000 1.215 275 E HN 0.512 nan 8.360 nan 0.000 0.659 276 D N -0.971 119.458 120.400 0.048 0.000 2.441 276 D HA 0.515 5.156 4.640 0.001 0.000 0.231 276 D C 0.823 177.128 176.300 0.008 0.000 1.073 276 D CA 0.914 54.931 54.000 0.029 0.000 0.850 276 D CB 0.989 41.802 40.800 0.021 0.000 1.062 276 D HN 0.873 nan 8.370 nan 0.000 0.524 277 G N 2.892 111.690 108.800 -0.005 0.000 3.909 277 G HA2 -0.434 3.527 3.960 0.001 0.000 0.218 277 G HA3 -0.434 3.527 3.960 0.001 0.000 0.218 277 G C 1.227 176.105 174.900 -0.037 0.000 1.404 277 G CA 0.457 45.543 45.100 -0.024 0.000 0.905 277 G HN 0.569 nan 8.290 nan 0.000 0.589 278 Q N 1.289 121.073 119.800 -0.028 0.000 2.443 278 Q HA 0.195 4.535 4.340 0.001 0.000 0.213 278 Q C 1.199 177.162 176.000 -0.061 0.000 0.982 278 Q CA 1.947 57.728 55.803 -0.036 0.000 0.894 278 Q CB -0.746 27.979 28.738 -0.021 0.000 0.947 278 Q HN 1.092 nan 8.270 nan 0.000 0.480 279 K N 1.181 121.538 120.400 -0.072 0.000 2.154 279 K HA 0.670 4.990 4.320 0.001 0.000 0.264 279 K C -0.155 176.335 176.600 -0.183 0.000 1.008 279 K CA 0.321 56.523 56.287 -0.142 0.000 0.937 279 K CB 0.718 33.147 32.500 -0.120 0.000 1.002 279 K HN 0.712 nan 8.250 nan 0.000 0.469 280 I N -0.698 119.715 120.570 -0.260 0.000 2.548 280 I HA 0.535 4.706 4.170 0.001 0.000 0.258 280 I C 0.249 176.211 176.117 -0.258 0.000 1.335 280 I CA -0.292 60.863 61.300 -0.243 0.000 1.208 280 I CB 0.307 38.207 38.000 -0.166 0.000 1.540 280 I HN 1.364 nan 8.210 nan 0.000 0.450 281 V N 3.832 123.551 119.914 -0.326 0.000 3.387 281 V HA 0.660 4.781 4.120 0.001 0.000 0.353 281 V C 1.159 177.174 176.094 -0.131 0.000 1.193 281 V CA 1.656 63.806 62.300 -0.249 0.000 1.379 281 V CB -0.753 30.844 31.823 -0.376 0.000 1.157 281 V HN 2.206 nan 8.190 nan 0.000 0.431 282 V N 0.088 119.924 119.914 -0.129 0.000 6.323 282 V HA 0.824 4.945 4.120 0.001 0.000 0.271 282 V C 0.866 176.934 176.094 -0.043 0.000 1.576 282 V CA 1.777 64.026 62.300 -0.085 0.000 0.608 282 V CB -0.333 31.422 31.823 -0.112 0.000 1.450 282 V HN 2.048 nan 8.190 nan 0.000 0.364 283 Q N -2.030 117.746 119.800 -0.041 0.000 0.503 283 Q HA 0.243 4.584 4.340 0.001 0.000 0.264 283 Q C 1.023 177.019 176.000 -0.007 0.000 1.087 283 Q CA 1.135 56.923 55.803 -0.024 0.000 0.390 283 Q CB -2.261 26.463 28.738 -0.022 0.000 5.367 283 Q HN 2.715 nan 8.270 nan 0.000 0.311 284 G N -0.148 108.651 108.800 -0.002 0.000 3.774 284 G HA2 0.450 4.411 3.960 0.001 0.000 0.287 284 G HA3 0.450 4.411 3.960 0.001 0.000 0.287 284 G C 0.281 175.188 174.900 0.012 0.000 1.030 284 G CA 1.023 46.127 45.100 0.007 0.000 0.824 284 G HN 0.834 nan 8.290 nan 0.000 0.518 285 E N 0.807 121.014 120.200 0.013 0.000 2.366 285 E HA 0.264 4.615 4.350 0.001 0.000 0.266 285 E C -1.740 174.875 176.600 0.024 0.000 1.051 285 E CA -1.845 54.565 56.400 0.017 0.000 0.884 285 E CB 1.635 31.345 29.700 0.017 0.000 1.006 285 E HN -0.062 nan 8.360 nan 0.000 0.417 286 P HA 0.095 nan 4.420 nan 0.000 0.263 286 P C -0.184 177.131 177.300 0.025 0.000 1.386 286 P CA 0.041 63.154 63.100 0.022 0.000 0.797 286 P CB 0.071 31.782 31.700 0.018 0.000 1.381 287 G N 1.103 109.926 108.800 0.037 0.000 2.825 287 G HA2 0.033 3.994 3.960 0.001 0.000 0.241 287 G HA3 0.033 3.994 3.960 0.001 0.000 0.241 287 G C -0.544 174.376 174.900 0.033 0.000 1.239 287 G CA -0.130 44.999 45.100 0.048 0.000 0.859 287 G HN 0.149 nan 8.290 nan 0.000 0.598 288 D N -0.135 120.281 120.400 0.027 0.000 2.517 288 D HA 0.361 5.002 4.640 0.001 0.000 0.263 288 D C -0.730 175.549 176.300 -0.035 0.000 1.233 288 D CA -0.247 53.740 54.000 -0.023 0.000 0.849 288 D CB 0.958 41.740 40.800 -0.028 0.000 1.261 288 D HN 0.434 nan 8.370 nan 0.000 0.516 289 E N 0.994 121.185 120.200 -0.015 0.000 2.307 289 E HA 0.231 4.581 4.350 0.001 0.000 0.280 289 E C -1.369 175.149 176.600 -0.138 0.000 0.900 289 E CA -0.916 55.414 56.400 -0.116 0.000 0.790 289 E CB 2.046 31.673 29.700 -0.122 0.000 1.261 289 E HN 0.180 nan 8.360 nan 0.000 0.405 290 F N 3.555 123.269 119.950 -0.393 0.000 2.394 290 F HA 0.542 5.070 4.527 0.001 0.000 0.340 290 F C -1.229 174.278 175.800 -0.488 0.000 1.105 290 F CA -0.565 57.269 58.000 -0.277 0.000 1.124 290 F CB 0.386 39.324 39.000 -0.104 0.000 1.145 290 F HN 0.309 nan 8.300 nan 0.000 0.505 291 F N 5.344 124.616 119.950 -1.129 0.000 2.598 291 F HA 0.718 5.245 4.527 0.001 0.000 0.327 291 F C -0.551 174.558 175.800 -1.152 0.000 1.057 291 F CA -1.149 56.221 58.000 -1.050 0.000 0.957 291 F CB 1.653 39.987 39.000 -1.110 0.000 1.278 291 F HN 0.176 nan 8.300 nan 0.000 0.484 292 I N 1.935 122.300 120.570 -0.342 0.000 2.627 292 I HA 0.367 4.538 4.170 0.001 0.000 0.288 292 I C -0.297 175.926 176.117 0.177 0.000 1.202 292 I CA -0.715 60.548 61.300 -0.062 0.000 1.050 292 I CB 1.577 39.579 38.000 0.003 0.000 1.264 292 I HN 0.598 nan 8.210 nan 0.000 0.429 293 I N 4.616 125.349 120.570 0.271 0.000 2.634 293 I HA 0.586 4.756 4.170 0.001 0.000 0.284 293 I C 0.964 177.244 176.117 0.271 0.000 1.124 293 I CA 0.474 61.931 61.300 0.262 0.000 1.417 293 I CB 0.663 38.811 38.000 0.246 0.000 1.396 293 I HN 0.632 nan 8.210 nan 0.000 0.571 294 L N 2.418 123.672 121.223 0.052 0.000 2.685 294 L HA 0.686 5.026 4.340 0.001 0.000 0.235 294 L C 0.887 177.676 176.870 -0.134 0.000 1.070 294 L CA 1.005 55.711 54.840 -0.224 0.000 0.888 294 L CB -0.737 41.158 42.059 -0.273 0.000 1.203 294 L HN 0.895 nan 8.230 nan 0.000 0.499 295 E N -1.124 119.056 120.200 -0.032 0.000 2.716 295 E HA 0.496 4.847 4.350 0.001 0.000 0.379 295 E C -0.362 176.245 176.600 0.011 0.000 0.969 295 E CA 0.349 56.740 56.400 -0.016 0.000 0.735 295 E CB 0.733 30.402 29.700 -0.051 0.000 1.498 295 E HN 0.944 nan 8.360 nan 0.000 0.395 296 G N 0.731 109.551 108.800 0.034 0.000 2.359 296 G HA2 0.359 4.320 3.960 0.001 0.000 0.293 296 G HA3 0.359 4.320 3.960 0.001 0.000 0.293 296 G C -1.488 173.438 174.900 0.045 0.000 1.300 296 G CA -0.215 44.907 45.100 0.037 0.000 0.888 296 G HN 0.306 nan 8.290 nan 0.000 0.541 297 S N -1.298 114.420 115.700 0.031 0.000 2.599 297 S HA 1.052 5.523 4.470 0.001 0.000 0.294 297 S C 0.066 174.662 174.600 -0.007 0.000 1.094 297 S CA 0.937 59.146 58.200 0.015 0.000 0.931 297 S CB 1.552 64.754 63.200 0.004 0.000 1.093 297 S HN 2.465 nan 8.310 nan 0.000 0.488 298 A N 1.185 123.980 122.820 -0.042 0.000 2.506 298 A HA 0.977 5.298 4.320 0.001 0.000 0.305 298 A C -1.350 176.155 177.584 -0.131 0.000 1.166 298 A CA -0.216 51.758 52.037 -0.104 0.000 0.638 298 A CB 0.513 19.412 19.000 -0.168 0.000 1.336 298 A HN 1.931 nan 8.150 nan 0.000 0.493 299 A N -1.004 121.704 122.820 -0.186 0.000 2.589 299 A HA 0.625 4.946 4.320 0.001 0.000 0.296 299 A C -1.571 175.888 177.584 -0.207 0.000 1.062 299 A CA -0.254 51.684 52.037 -0.165 0.000 0.686 299 A CB 1.088 20.024 19.000 -0.106 0.000 1.282 299 A HN 1.631 nan 8.150 nan 0.000 0.404 300 V N 2.714 122.523 119.914 -0.174 0.000 2.304 300 V HA 0.506 4.627 4.120 0.001 0.000 0.262 300 V C 1.154 177.187 176.094 -0.102 0.000 1.061 300 V CA 0.355 62.559 62.300 -0.161 0.000 0.872 300 V CB 0.007 31.749 31.823 -0.135 0.000 1.077 300 V HN 1.189 nan 8.190 nan 0.000 0.480 301 L N 4.572 125.736 121.223 -0.097 0.000 2.506 301 L HA 0.930 5.270 4.340 0.001 0.000 0.199 301 L C 0.397 177.238 176.870 -0.049 0.000 1.178 301 L CA 0.524 55.326 54.840 -0.065 0.000 0.868 301 L CB -0.285 41.736 42.059 -0.064 0.000 1.451 301 L HN 0.913 nan 8.230 nan 0.000 0.526 302 Q N -1.858 117.922 119.800 -0.032 0.000 2.578 302 Q HA 0.753 5.093 4.340 0.001 0.000 0.284 302 Q C -0.007 175.986 176.000 -0.011 0.000 0.960 302 Q CA 0.235 56.027 55.803 -0.018 0.000 0.809 302 Q CB 0.161 28.895 28.738 -0.007 0.000 1.462 302 Q HN 2.488 nan 8.270 nan 0.000 0.392 303 R N -0.706 119.791 120.500 -0.004 0.000 2.679 303 R HA 0.641 4.982 4.340 0.001 0.000 0.268 303 R C 1.101 177.402 176.300 0.002 0.000 1.044 303 R CA 1.376 57.476 56.100 -0.001 0.000 1.105 303 R CB -0.592 29.711 30.300 0.005 0.000 0.989 303 R HN 2.070 nan 8.270 nan 0.000 0.447 304 R N -0.483 120.017 120.500 -0.000 0.000 2.342 304 R HA 0.573 4.914 4.340 0.001 0.000 0.204 304 R C 1.892 178.193 176.300 0.003 0.000 0.882 304 R CA 2.279 58.380 56.100 0.001 0.000 1.041 304 R CB -0.546 29.753 30.300 -0.002 0.000 1.188 304 R HN 1.890 nan 8.270 nan 0.000 0.598 305 S N -3.227 112.474 115.700 0.002 0.000 7.096 305 S HA 0.420 4.890 4.470 0.001 0.000 0.057 305 S C 1.331 175.933 174.600 0.002 0.000 1.415 305 S CA 1.409 59.611 58.200 0.003 0.000 1.148 305 S CB -0.578 62.623 63.200 0.002 0.000 1.386 305 S HN 1.196 nan 8.310 nan 0.000 0.540 306 E N -0.852 119.348 120.200 0.000 0.000 3.072 306 E HA 0.484 4.835 4.350 0.001 0.000 0.281 306 E C 0.698 177.297 176.600 -0.002 0.000 1.161 306 E CA 1.209 57.608 56.400 -0.000 0.000 2.012 306 E CB -0.919 28.781 29.700 0.001 0.000 2.263 306 E HN 1.689 nan 8.360 nan 0.000 1.016 307 N N 1.195 119.894 118.700 -0.002 0.000 3.178 307 N HA 0.529 5.270 4.740 0.001 0.000 0.300 307 N C 0.040 175.547 175.510 -0.005 0.000 1.242 307 N CA 1.430 54.477 53.050 -0.004 0.000 1.192 307 N CB -0.282 38.203 38.487 -0.003 0.000 1.463 307 N HN 1.315 nan 8.380 nan 0.000 0.539 308 E N -1.826 118.370 120.200 -0.006 0.000 2.552 308 E HA 0.583 4.934 4.350 0.001 0.000 0.297 308 E C 0.181 176.775 176.600 -0.011 0.000 1.038 308 E CA 0.073 56.468 56.400 -0.008 0.000 0.856 308 E CB -0.707 28.988 29.700 -0.007 0.000 1.222 308 E HN 0.931 nan 8.360 nan 0.000 0.422 309 E N -0.072 120.120 120.200 -0.015 0.000 2.993 309 E HA 0.683 5.034 4.350 0.001 0.000 0.408 309 E C 0.920 177.508 176.600 -0.020 0.000 0.684 309 E CA 1.722 58.110 56.400 -0.019 0.000 2.506 309 E CB -0.460 29.226 29.700 -0.024 0.000 1.463 309 E HN 2.162 nan 8.360 nan 0.000 0.530 310 F N -1.339 118.596 119.950 -0.026 0.000 2.588 310 F HA 0.633 5.160 4.527 0.001 0.000 0.318 310 F C -0.703 175.079 175.800 -0.031 0.000 1.155 310 F CA -0.330 57.654 58.000 -0.028 0.000 0.967 310 F CB 1.131 40.109 39.000 -0.038 0.000 1.236 310 F HN 0.699 nan 8.300 nan 0.000 0.455 311 V N 4.896 124.796 119.914 -0.024 0.000 2.349 311 V HA 0.653 4.774 4.120 0.001 0.000 0.284 311 V C -0.008 176.073 176.094 -0.022 0.000 1.014 311 V CA -0.419 61.867 62.300 -0.023 0.000 0.826 311 V CB 0.510 32.323 31.823 -0.016 0.000 1.009 311 V HN 1.170 nan 8.190 nan 0.000 0.431 312 E N 4.010 124.191 120.200 -0.031 0.000 9.167 312 E HA -0.235 4.116 4.350 0.001 0.000 0.348 312 E C 0.441 177.028 176.600 -0.022 0.000 1.429 312 E CA 1.767 58.149 56.400 -0.030 0.000 2.484 312 E CB -0.758 28.930 29.700 -0.020 0.000 1.087 312 E HN 1.820 nan 8.360 nan 0.000 0.407 313 V N -3.084 116.819 119.914 -0.019 0.000 5.473 313 V HA 0.354 4.475 4.120 0.001 0.000 0.793 313 V C 0.521 176.607 176.094 -0.013 0.000 2.435 313 V CA 1.196 63.493 62.300 -0.006 0.000 3.792 313 V CB -0.918 30.904 31.823 -0.003 0.000 0.854 313 V HN 1.483 nan 8.190 nan 0.000 0.526 314 G N -0.834 107.946 108.800 -0.032 0.000 2.327 314 G HA2 0.641 4.602 3.960 0.001 0.000 0.291 314 G HA3 0.641 4.602 3.960 0.001 0.000 0.291 314 G C -1.395 173.468 174.900 -0.060 0.000 1.290 314 G CA 0.347 45.424 45.100 -0.039 0.000 0.857 314 G HN 0.925 nan 8.290 nan 0.000 0.520 315 R N -1.186 119.277 120.500 -0.062 0.000 2.906 315 R HA 0.906 5.247 4.340 0.001 0.000 0.258 315 R C -1.647 174.610 176.300 -0.072 0.000 1.156 315 R CA -0.700 55.359 56.100 -0.068 0.000 0.996 315 R CB 1.453 31.727 30.300 -0.043 0.000 1.259 315 R HN 0.720 nan 8.270 nan 0.000 0.462 316 L N -0.779 120.409 121.223 -0.059 0.000 2.724 316 L HA 0.590 4.931 4.340 0.001 0.000 0.258 316 L C -0.193 176.682 176.870 0.009 0.000 0.967 316 L CA -0.777 54.046 54.840 -0.028 0.000 0.891 316 L CB 2.485 44.523 42.059 -0.035 0.000 1.456 316 L HN 0.918 nan 8.230 nan 0.000 0.416 317 G N 0.258 109.086 108.800 0.047 0.000 2.846 317 G HA2 0.591 4.552 3.960 0.001 0.000 0.299 317 G HA3 0.591 4.552 3.960 0.001 0.000 0.299 317 G C -3.171 171.797 174.900 0.114 0.000 1.242 317 G CA -1.056 44.084 45.100 0.067 0.000 0.800 317 G HN 0.252 nan 8.290 nan 0.000 0.538 318 P HA 0.294 nan 4.420 nan 0.000 0.261 318 P C -0.015 177.425 177.300 0.234 0.000 1.203 318 P CA 1.187 64.398 63.100 0.184 0.000 0.767 318 P CB 0.985 32.767 31.700 0.137 0.000 0.785 319 S N 0.204 116.108 115.700 0.339 0.000 3.196 319 S HA -0.080 4.390 4.470 0.001 0.000 0.275 319 S C 0.126 174.817 174.600 0.152 0.000 1.317 319 S CA 0.410 58.739 58.200 0.215 0.000 0.915 319 S CB -1.427 61.850 63.200 0.130 0.000 1.138 319 S HN 0.547 nan 8.310 nan 0.000 0.690 320 D N -0.274 120.232 120.400 0.176 0.000 2.569 320 D HA 0.796 5.437 4.640 0.001 0.000 0.266 320 D C -0.003 176.423 176.300 0.210 0.000 1.164 320 D CA -0.063 53.995 54.000 0.096 0.000 1.071 320 D CB 1.157 41.989 40.800 0.053 0.000 1.183 320 D HN 0.397 nan 8.370 nan 0.000 0.613 321 Y N -1.555 118.863 120.300 0.197 0.000 2.677 321 Y HA 0.598 5.149 4.550 0.001 0.000 0.334 321 Y C -1.736 174.354 175.900 0.317 0.000 1.196 321 Y CA -1.621 56.552 58.100 0.121 0.000 1.059 321 Y CB 0.740 39.261 38.460 0.103 0.000 1.315 321 Y HN 0.351 nan 8.280 nan 0.000 0.455 322 F N -1.313 118.860 119.950 0.373 0.000 2.703 322 F HA 0.818 5.346 4.527 0.001 0.000 0.308 322 F C 0.245 176.301 175.800 0.427 0.000 1.126 322 F CA -0.865 57.325 58.000 0.317 0.000 0.959 322 F CB 1.665 40.717 39.000 0.087 0.000 1.297 322 F HN 1.296 nan 8.300 nan 0.000 0.441 323 G N 0.754 109.856 108.800 0.504 0.000 2.391 323 G HA2 -0.264 3.697 3.960 0.001 0.000 0.204 323 G HA3 -0.264 3.697 3.960 0.001 0.000 0.204 323 G C 0.997 176.056 174.900 0.265 0.000 1.012 323 G CA 0.256 45.589 45.100 0.387 0.000 0.651 323 G HN 1.004 nan 8.290 nan 0.000 0.494 324 E N 1.479 121.892 120.200 0.356 0.000 2.132 324 E HA -0.331 4.020 4.350 0.001 0.000 0.218 324 E C 2.661 179.298 176.600 0.062 0.000 1.058 324 E CA 3.338 59.810 56.400 0.121 0.000 0.882 324 E CB -1.782 28.023 29.700 0.174 0.000 0.774 324 E HN 1.510 nan 8.360 nan 0.000 0.467 325 I N 2.669 123.307 120.570 0.114 0.000 2.068 325 I HA -0.232 3.939 4.170 0.001 0.000 0.238 325 I C 2.990 179.129 176.117 0.037 0.000 1.046 325 I CA 3.854 65.200 61.300 0.076 0.000 1.306 325 I CB -1.893 36.159 38.000 0.087 0.000 1.023 325 I HN 0.452 nan 8.210 nan 0.000 0.399 326 A N -0.065 122.778 122.820 0.038 0.000 1.940 326 A HA -0.005 4.316 4.320 0.001 0.000 0.221 326 A C 2.588 180.147 177.584 -0.042 0.000 1.190 326 A CA 4.213 56.257 52.037 0.012 0.000 0.647 326 A CB -1.349 17.672 19.000 0.035 0.000 0.821 326 A HN 1.897 nan 8.150 nan 0.000 0.457 327 L N -1.569 119.574 121.223 -0.134 0.000 2.121 327 L HA 0.342 4.683 4.340 0.001 0.000 0.200 327 L C 2.688 179.511 176.870 -0.080 0.000 1.077 327 L CA 1.494 56.194 54.840 -0.232 0.000 0.766 327 L CB -1.609 40.008 42.059 -0.737 0.000 0.931 327 L HN 0.448 nan 8.230 nan 0.000 0.452 328 L N 0.047 121.254 121.223 -0.026 0.000 2.013 328 L HA -0.292 4.049 4.340 0.001 0.000 0.212 328 L C 2.975 179.884 176.870 0.064 0.000 1.073 328 L CA 2.608 57.506 54.840 0.098 0.000 0.753 328 L CB -0.294 41.831 42.059 0.111 0.000 0.890 328 L HN 0.637 nan 8.230 nan 0.000 0.432 329 M N -1.344 118.282 119.600 0.044 0.000 2.333 329 M HA 0.361 4.842 4.480 0.001 0.000 0.257 329 M C 0.879 177.199 176.300 0.033 0.000 1.078 329 M CA 0.845 56.170 55.300 0.042 0.000 1.005 329 M CB -1.443 31.186 32.600 0.048 0.000 1.444 329 M HN 0.502 nan 8.290 nan 0.000 0.496 330 N N -0.572 118.143 118.700 0.024 0.000 2.556 330 N HA 0.523 5.264 4.740 0.001 0.000 0.276 330 N C -0.182 175.341 175.510 0.021 0.000 1.259 330 N CA 1.136 54.198 53.050 0.020 0.000 0.654 330 N CB -2.133 36.368 38.487 0.023 0.000 0.889 330 N HN 2.689 nan 8.380 nan 0.000 0.547 331 R N -0.627 119.885 120.500 0.019 0.000 3.033 331 R HA 0.870 5.211 4.340 0.001 0.000 0.284 331 R C -3.035 173.279 176.300 0.024 0.000 0.997 331 R CA 0.076 56.190 56.100 0.023 0.000 0.851 331 R CB -0.628 29.689 30.300 0.028 0.000 1.297 331 R HN 0.701 nan 8.270 nan 0.000 0.518 332 P HA 0.412 nan 4.420 nan 0.000 0.280 332 P C -0.073 177.248 177.300 0.035 0.000 1.278 332 P CA 0.136 63.253 63.100 0.027 0.000 0.787 332 P CB 0.324 32.037 31.700 0.022 0.000 1.163 333 R N 0.198 120.721 120.500 0.038 0.000 2.272 333 R HA 0.460 4.801 4.340 0.001 0.000 0.334 333 R C 1.120 177.438 176.300 0.030 0.000 1.117 333 R CA 0.433 56.560 56.100 0.046 0.000 0.966 333 R CB -1.385 28.945 30.300 0.050 0.000 1.049 333 R HN 0.601 nan 8.270 nan 0.000 0.477 334 A N 1.273 124.114 122.820 0.034 0.000 2.206 334 A HA 0.492 4.813 4.320 0.001 0.000 0.211 334 A C 1.390 178.983 177.584 0.015 0.000 1.158 334 A CA 1.176 53.228 52.037 0.026 0.000 0.761 334 A CB -0.001 19.019 19.000 0.033 0.000 0.801 334 A HN 1.232 nan 8.150 nan 0.000 0.473 335 A N -1.512 121.316 122.820 0.013 0.000 2.624 335 A HA 0.830 5.151 4.320 0.001 0.000 0.267 335 A C 0.229 177.790 177.584 -0.038 0.000 1.282 335 A CA 0.296 52.325 52.037 -0.012 0.000 0.934 335 A CB 0.282 19.276 19.000 -0.010 0.000 1.510 335 A HN 0.939 nan 8.150 nan 0.000 0.477 336 T N -1.081 113.425 114.554 -0.080 0.000 3.170 336 T HA 0.691 5.042 4.350 0.001 0.000 0.315 336 T C -0.514 174.069 174.700 -0.195 0.000 0.967 336 T CA 0.126 62.159 62.100 -0.111 0.000 1.024 336 T CB 0.026 68.842 68.868 -0.087 0.000 1.018 336 T HN 2.004 nan 8.240 nan 0.000 0.449 337 V N 2.319 122.077 119.914 -0.261 0.000 2.530 337 V HA 0.898 5.018 4.120 0.001 0.000 0.282 337 V C 0.628 176.533 176.094 -0.314 0.000 1.048 337 V CA 0.055 62.092 62.300 -0.439 0.000 0.997 337 V CB 0.338 31.808 31.823 -0.588 0.000 0.987 337 V HN 1.405 nan 8.190 nan 0.000 0.477 338 V N 3.185 122.920 119.914 -0.297 0.000 3.181 338 V HA 1.053 5.173 4.120 0.001 0.000 0.314 338 V C 0.351 176.346 176.094 -0.165 0.000 1.173 338 V CA -0.509 61.675 62.300 -0.194 0.000 1.052 338 V CB 1.535 33.270 31.823 -0.147 0.000 1.123 338 V HN 1.842 nan 8.190 nan 0.000 0.454 339 A N 0.076 122.835 122.820 -0.102 0.000 2.414 339 A HA 1.175 5.496 4.320 0.001 0.000 0.278 339 A C 0.125 177.687 177.584 -0.038 0.000 1.228 339 A CA -0.199 51.807 52.037 -0.052 0.000 0.857 339 A CB 1.617 20.604 19.000 -0.023 0.000 1.389 339 A HN 2.620 nan 8.150 nan 0.000 0.452 340 R N -0.497 119.995 120.500 -0.012 0.000 2.518 340 R HA 0.555 4.896 4.340 0.001 0.000 0.218 340 R C 0.878 177.180 176.300 0.004 0.000 1.120 340 R CA 0.466 56.560 56.100 -0.010 0.000 0.785 340 R CB -0.637 29.651 30.300 -0.019 0.000 1.442 340 R HN 2.991 nan 8.270 nan 0.000 0.325 341 G N 1.965 110.770 108.800 0.009 0.000 2.698 341 G HA2 -0.045 3.916 3.960 0.001 0.000 0.225 341 G HA3 -0.045 3.916 3.960 0.001 0.000 0.225 341 G C -2.576 172.339 174.900 0.026 0.000 1.345 341 G CA -0.171 44.937 45.100 0.013 0.000 0.871 341 G HN 1.067 nan 8.290 nan 0.000 0.540 342 P HA 0.489 nan 4.420 nan 0.000 0.268 342 P C 0.410 177.730 177.300 0.033 0.000 1.485 342 P CA 0.705 63.822 63.100 0.028 0.000 1.102 342 P CB -0.086 31.621 31.700 0.012 0.000 1.501 343 L N 2.408 123.668 121.223 0.062 0.000 2.363 343 L HA 0.575 4.916 4.340 0.001 0.000 0.286 343 L C 0.882 177.783 176.870 0.052 0.000 1.106 343 L CA -0.723 54.163 54.840 0.078 0.000 0.859 343 L CB -1.120 41.015 42.059 0.127 0.000 1.223 343 L HN 0.450 nan 8.230 nan 0.000 0.446 344 K N 2.279 122.688 120.400 0.015 0.000 2.172 344 K HA 0.831 5.151 4.320 0.001 0.000 0.276 344 K C 0.022 176.618 176.600 -0.006 0.000 1.013 344 K CA 0.139 56.407 56.287 -0.031 0.000 0.913 344 K CB 1.005 33.473 32.500 -0.054 0.000 1.055 344 K HN 2.430 nan 8.250 nan 0.000 0.461 345 C N -2.093 117.191 119.300 -0.026 0.000 3.259 345 C HA 0.805 5.266 4.460 0.001 0.000 0.344 345 C C -0.630 174.353 174.990 -0.011 0.000 1.401 345 C CA -0.270 58.764 59.018 0.027 0.000 1.219 345 C CB 0.466 28.288 27.740 0.137 0.000 1.521 345 C HN 1.308 nan 8.230 nan 0.000 0.455 346 V N -2.093 117.814 119.914 -0.012 0.000 2.540 346 V HA 0.982 5.103 4.120 0.001 0.000 0.302 346 V C -0.101 175.875 176.094 -0.197 0.000 1.035 346 V CA 0.057 62.301 62.300 -0.093 0.000 0.873 346 V CB 0.567 32.304 31.823 -0.142 0.000 0.992 346 V HN 1.585 nan 8.190 nan 0.000 0.428 347 K N 2.990 123.233 120.400 -0.262 0.000 2.106 347 K HA 0.958 5.279 4.320 0.001 0.000 0.246 347 K C -1.118 175.315 176.600 -0.279 0.000 0.987 347 K CA -0.653 55.344 56.287 -0.482 0.000 0.904 347 K CB 1.531 33.720 32.500 -0.519 0.000 1.071 347 K HN 0.924 nan 8.250 nan 0.000 0.453 348 L N 1.429 122.499 121.223 -0.254 0.000 2.472 348 L HA 0.443 4.784 4.340 0.001 0.000 0.260 348 L C -1.204 175.647 176.870 -0.032 0.000 0.963 348 L CA -0.478 54.343 54.840 -0.031 0.000 0.829 348 L CB 2.405 44.587 42.059 0.204 0.000 1.348 348 L HN 1.055 nan 8.230 nan 0.000 0.408 349 D N 1.741 122.151 120.400 0.017 0.000 2.449 349 D HA 0.312 4.953 4.640 0.001 0.000 0.250 349 D C 0.802 177.146 176.300 0.075 0.000 1.050 349 D CA -0.596 53.410 54.000 0.010 0.000 1.024 349 D CB 1.316 42.116 40.800 0.000 0.000 1.218 349 D HN 0.342 nan 8.370 nan 0.000 0.566 350 R N 0.522 121.045 120.500 0.038 0.000 2.154 350 R HA -0.131 4.210 4.340 0.001 0.000 0.236 350 R C -1.026 175.350 176.300 0.127 0.000 1.121 350 R CA 2.470 58.612 56.100 0.071 0.000 0.915 350 R CB -1.944 28.377 30.300 0.035 0.000 0.856 350 R HN 0.388 nan 8.270 nan 0.000 0.431 351 P HA -0.166 nan 4.420 nan 0.000 0.214 351 P C 0.929 178.272 177.300 0.070 0.000 1.163 351 P CA 1.908 65.050 63.100 0.071 0.000 0.889 351 P CB -0.122 31.609 31.700 0.052 0.000 0.790 352 R N -1.896 118.643 120.500 0.066 0.000 2.070 352 R HA -0.147 4.194 4.340 0.001 0.000 0.233 352 R C 2.333 178.662 176.300 0.048 0.000 1.137 352 R CA 1.486 57.611 56.100 0.041 0.000 0.945 352 R CB -1.188 29.129 30.300 0.027 0.000 0.845 352 R HN 0.186 nan 8.270 nan 0.000 0.430 353 F N 2.234 122.155 119.950 -0.048 0.000 2.011 353 F HA -0.262 4.266 4.527 0.001 0.000 0.296 353 F C 2.112 177.862 175.800 -0.084 0.000 1.144 353 F CA 1.817 59.770 58.000 -0.078 0.000 1.185 353 F CB -0.378 38.577 39.000 -0.075 0.000 0.961 353 F HN -0.006 nan 8.300 nan 0.000 0.485 354 E N -0.205 120.107 120.200 0.186 0.000 2.164 354 E HA -0.355 3.996 4.350 0.001 0.000 0.206 354 E C 2.394 178.938 176.600 -0.095 0.000 1.032 354 E CA 1.880 58.311 56.400 0.051 0.000 0.832 354 E CB -0.356 29.423 29.700 0.132 0.000 0.742 354 E HN 0.458 nan 8.360 nan 0.000 0.460 355 R N 0.441 120.901 120.500 -0.067 0.000 2.066 355 R HA -0.083 4.257 4.340 0.001 0.000 0.224 355 R C 2.588 178.819 176.300 -0.115 0.000 1.122 355 R CA 1.236 57.297 56.100 -0.066 0.000 0.974 355 R CB 0.050 30.342 30.300 -0.014 0.000 0.871 355 R HN 0.192 nan 8.270 nan 0.000 0.435 356 V N -1.153 118.664 119.914 -0.162 0.000 2.667 356 V HA -0.049 4.072 4.120 0.001 0.000 0.252 356 V C 1.505 177.444 176.094 -0.258 0.000 1.065 356 V CA 1.167 63.355 62.300 -0.186 0.000 1.083 356 V CB -0.214 31.501 31.823 -0.178 0.000 0.692 356 V HN 0.115 nan 8.190 nan 0.000 0.468 357 L N 1.554 122.523 121.223 -0.423 0.000 2.667 357 L HA 0.510 4.851 4.340 0.001 0.000 0.232 357 L C 2.263 178.894 176.870 -0.399 0.000 1.138 357 L CA 0.937 55.459 54.840 -0.530 0.000 0.921 357 L CB -0.546 40.896 42.059 -1.029 0.000 1.180 357 L HN 0.340 nan 8.230 nan 0.000 0.487 358 G N 0.581 109.222 108.800 -0.264 0.000 2.440 358 G HA2 -0.194 3.766 3.960 0.001 0.000 0.218 358 G HA3 -0.194 3.766 3.960 0.001 0.000 0.218 358 G C -0.496 174.346 174.900 -0.098 0.000 1.154 358 G CA 0.552 45.562 45.100 -0.150 0.000 0.767 358 G HN 0.307 nan 8.290 nan 0.000 0.552 359 P HA -0.118 nan 4.420 nan 0.000 0.214 359 P C 2.008 179.278 177.300 -0.051 0.000 1.169 359 P CA 1.831 64.914 63.100 -0.028 0.000 0.908 359 P CB -0.164 31.524 31.700 -0.020 0.000 0.791 360 C N -3.520 115.717 119.300 -0.105 0.000 2.388 360 C HA 0.438 4.899 4.460 0.001 0.000 0.121 360 C C 1.972 176.893 174.990 -0.115 0.000 2.876 360 C CA 0.528 59.483 59.018 -0.105 0.000 1.770 360 C CB -0.661 26.992 27.740 -0.145 0.000 2.242 360 C HN 0.420 nan 8.230 nan 0.000 0.232 361 S N 0.310 115.925 115.700 -0.142 0.000 2.723 361 S HA -0.266 4.205 4.470 0.001 0.000 0.261 361 S C 0.740 175.315 174.600 -0.043 0.000 1.294 361 S CA 2.007 60.142 58.200 -0.109 0.000 1.467 361 S CB -1.882 61.238 63.200 -0.133 0.000 1.849 361 S HN 0.877 nan 8.310 nan 0.000 0.672 362 D N -0.090 120.288 120.400 -0.037 0.000 2.394 362 D HA 0.261 4.902 4.640 0.001 0.000 0.226 362 D C 1.906 178.200 176.300 -0.010 0.000 0.990 362 D CA 0.845 54.836 54.000 -0.016 0.000 0.902 362 D CB -0.158 40.632 40.800 -0.016 0.000 1.038 362 D HN 0.503 nan 8.370 nan 0.000 0.499 363 I N 1.419 121.977 120.570 -0.020 0.000 2.333 363 I HA -0.146 4.025 4.170 0.001 0.000 0.246 363 I C 2.368 178.482 176.117 -0.006 0.000 1.106 363 I CA 0.652 61.945 61.300 -0.012 0.000 1.411 363 I CB -0.051 37.937 38.000 -0.020 0.000 1.082 363 I HN -0.098 nan 8.210 nan 0.000 0.420 364 L N 1.069 122.277 121.223 -0.024 0.000 2.265 364 L HA -0.206 4.135 4.340 0.001 0.000 0.215 364 L C 2.990 179.873 176.870 0.021 0.000 1.117 364 L CA 1.363 56.195 54.840 -0.013 0.000 0.782 364 L CB -1.063 40.964 42.059 -0.054 0.000 0.914 364 L HN 0.259 nan 8.230 nan 0.000 0.441 365 K N -0.041 120.371 120.400 0.020 0.000 2.098 365 K HA -0.037 4.284 4.320 0.001 0.000 0.203 365 K C 2.196 178.821 176.600 0.041 0.000 1.051 365 K CA 0.388 56.697 56.287 0.035 0.000 0.957 365 K CB -0.410 32.107 32.500 0.029 0.000 0.738 365 K HN 0.083 nan 8.250 nan 0.000 0.447 366 R N 1.265 121.784 120.500 0.031 0.000 2.094 366 R HA -0.123 4.218 4.340 0.001 0.000 0.239 366 R C 2.051 178.382 176.300 0.053 0.000 1.137 366 R CA 1.828 57.949 56.100 0.036 0.000 0.943 366 R CB -0.815 29.500 30.300 0.024 0.000 0.850 366 R HN 0.571 nan 8.270 nan 0.000 0.433 367 N N 0.942 119.674 118.700 0.054 0.000 2.036 367 N HA -0.168 4.573 4.740 0.001 0.000 0.195 367 N C 1.872 177.447 175.510 0.107 0.000 1.037 367 N CA 1.191 54.287 53.050 0.076 0.000 0.855 367 N CB -0.511 38.017 38.487 0.069 0.000 1.033 367 N HN 0.131 nan 8.380 nan 0.000 0.423 368 I N 1.464 122.090 120.570 0.094 0.000 2.113 368 I HA -0.282 3.888 4.170 0.001 0.000 0.242 368 I C 2.448 178.645 176.117 0.134 0.000 1.057 368 I CA 1.497 62.862 61.300 0.109 0.000 1.314 368 I CB -1.303 36.747 38.000 0.084 0.000 1.022 368 I HN 0.345 nan 8.210 nan 0.000 0.408 369 Q N 0.833 120.695 119.800 0.104 0.000 2.119 369 Q HA -0.238 4.103 4.340 0.001 0.000 0.201 369 Q C 2.097 178.167 176.000 0.117 0.000 0.972 369 Q CA 1.559 57.421 55.803 0.099 0.000 0.847 369 Q CB -0.081 28.699 28.738 0.069 0.000 0.903 369 Q HN 0.463 nan 8.270 nan 0.000 0.433 370 Q N -0.278 119.593 119.800 0.118 0.000 2.014 370 Q HA -0.190 4.151 4.340 0.001 0.000 0.207 370 Q C 1.880 177.981 176.000 0.168 0.000 0.993 370 Q CA 2.201 58.075 55.803 0.119 0.000 0.850 370 Q CB -0.846 27.949 28.738 0.094 0.000 0.916 370 Q HN 0.534 nan 8.270 nan 0.000 0.417 371 Y N 1.008 121.356 120.300 0.080 0.000 2.165 371 Y HA -0.249 4.302 4.550 0.002 0.000 0.286 371 Y C 1.726 177.729 175.900 0.171 0.000 1.155 371 Y CA 1.988 60.158 58.100 0.117 0.000 1.164 371 Y CB -0.259 38.248 38.460 0.080 0.000 0.978 371 Y HN 0.269 nan 8.280 nan 0.000 0.513 372 N N -0.988 117.884 118.700 0.287 0.000 2.084 372 N HA -0.241 4.499 4.740 0.001 0.000 0.190 372 N C 2.086 177.648 175.510 0.087 0.000 1.030 372 N CA 1.314 54.473 53.050 0.183 0.000 0.849 372 N CB -0.434 38.148 38.487 0.159 0.000 1.012 372 N HN 0.332 nan 8.380 nan 0.000 0.423 373 S N 1.242 116.999 115.700 0.096 0.000 2.374 373 S HA -0.199 4.272 4.470 0.001 0.000 0.227 373 S C 1.598 176.230 174.600 0.054 0.000 1.037 373 S CA 0.905 59.146 58.200 0.068 0.000 1.024 373 S CB -0.571 62.677 63.200 0.080 0.000 0.861 373 S HN 0.364 nan 8.310 nan 0.000 0.456 374 F N 2.250 122.137 119.950 -0.106 0.000 2.605 374 F HA 0.132 4.660 4.527 0.001 0.000 0.296 374 F C -0.090 175.597 175.800 -0.188 0.000 1.146 374 F CA 0.410 58.310 58.000 -0.166 0.000 1.478 374 F CB 0.078 38.923 39.000 -0.259 0.000 1.107 374 F HN 0.025 nan 8.300 nan 0.000 0.600 375 V N 1.177 120.978 119.914 -0.188 0.000 2.327 375 V HA 0.528 4.649 4.120 0.001 0.000 0.272 375 V C -0.514 175.503 176.094 -0.128 0.000 1.019 375 V CA 0.171 62.340 62.300 -0.218 0.000 0.814 375 V CB 0.220 31.963 31.823 -0.134 0.000 1.040 375 V HN 0.290 nan 8.190 nan 0.000 0.440 376 S N 0.000 115.608 115.700 -0.153 0.000 2.498 376 S HA 0.000 4.471 4.470 0.001 0.000 0.327 376 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 376 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 376 S HN 0.000 nan 8.310 nan 0.000 0.517