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 2am3_1_A DATA FIRST_RESID 106 DATA SEQUENCE AVIPILVIAc DRSTVRRCLD KLLHYRPSAE LFPIIVSQDc GHEETAQVIA DATA SEQUENCE SYGSAVTHIR QPDLSNIAVQ PDHRKFQGYY KIARHYRWAL GQIFHNFNYP DATA SEQUENCE AAVVVEDDLE VAPDFFEYFQ ATYPLLKADP SLWcVSAWND NGKEQMVDSS DATA SEQUENCE KPELLYRTDF FPGLGWLLLA ELWAELEPKW PKAFWDDWMR RPEQRKGRAc DATA SEQUENCE VRPEISRTMT FGRKGVSHGQ FFDQHLKFIK LNQQFVPFTQ LDLSYLQQEA DATA SEQUENCE YDRDFLARVY GAPQLQVEKV RTNDRKELGE VRVQYTGRDS FKAFAKALGV DATA SEQUENCE MDDLKSGVPR AGYRGIVTFL FRGRRVHLAP PQTWDGYDPS WT 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 106 A HA 0.000 nan 4.320 nan 0.000 0.244 106 A C 0.000 177.430 177.584 -0.256 0.000 1.274 106 A CA 0.000 51.958 52.037 -0.131 0.000 0.836 106 A CB 0.000 18.908 19.000 -0.153 0.000 0.831 107 V N 2.517 122.322 119.914 -0.181 0.000 2.432 107 V HA 0.374 4.902 4.120 0.681 0.000 0.271 107 V C -0.091 175.799 176.094 -0.340 0.000 1.046 107 V CA 0.172 62.329 62.300 -0.239 0.000 0.945 107 V CB 0.802 32.598 31.823 -0.045 0.000 0.992 107 V HN 0.574 nan 8.190 nan 0.000 0.471 108 I N 8.457 128.746 120.570 -0.468 0.000 2.388 108 I HA 0.325 4.904 4.170 0.681 0.000 0.281 108 I C -2.144 173.773 176.117 -0.333 0.000 1.046 108 I CA -1.856 59.205 61.300 -0.399 0.000 1.187 108 I CB 1.841 39.666 38.000 -0.292 0.000 1.351 108 I HN 0.439 nan 8.210 nan 0.000 0.472 109 P HA 0.165 nan 4.420 nan 0.000 0.272 109 P C -0.724 176.357 177.300 -0.364 0.000 1.223 109 P CA -0.160 62.580 63.100 -0.600 0.000 0.784 109 P CB 1.473 32.511 31.700 -1.104 0.000 0.923 110 I N 2.983 123.411 120.570 -0.236 0.000 2.312 110 I HA 0.209 4.788 4.170 0.681 0.000 0.290 110 I C 0.351 176.288 176.117 -0.300 0.000 1.008 110 I CA -0.849 60.331 61.300 -0.200 0.000 1.226 110 I CB 0.654 38.634 38.000 -0.035 0.000 1.371 110 I HN 0.259 nan 8.210 nan 0.000 0.468 111 L N 9.008 130.002 121.223 -0.382 0.000 2.259 111 L HA 0.427 5.176 4.340 0.681 0.000 0.288 111 L C -0.498 176.165 176.870 -0.345 0.000 1.051 111 L CA -0.174 54.417 54.840 -0.415 0.000 0.824 111 L CB 1.138 42.868 42.059 -0.549 0.000 1.206 111 L HN 0.271 nan 8.230 nan 0.000 0.429 112 V N 6.592 126.346 119.914 -0.267 0.000 2.406 112 V HA 0.354 4.883 4.120 0.681 0.000 0.272 112 V C 0.284 176.260 176.094 -0.198 0.000 1.043 112 V CA -0.550 61.625 62.300 -0.209 0.000 0.915 112 V CB 1.241 32.963 31.823 -0.168 0.000 0.988 112 V HN 0.494 nan 8.190 nan 0.000 0.466 113 I N 4.854 125.302 120.570 -0.203 0.000 2.304 113 I HA 0.644 5.223 4.170 0.681 0.000 0.291 113 I C 0.492 176.605 176.117 -0.007 0.000 1.018 113 I CA 0.137 61.326 61.300 -0.185 0.000 1.260 113 I CB 0.864 38.673 38.000 -0.317 0.000 1.390 113 I HN 0.724 nan 8.210 nan 0.000 0.475 114 A N 5.078 127.964 122.820 0.109 0.000 2.435 114 A HA 0.766 5.495 4.320 0.681 0.000 0.296 114 A C 0.004 177.661 177.584 0.121 0.000 1.147 114 A CA -0.307 51.781 52.037 0.085 0.000 0.775 114 A CB 1.967 20.987 19.000 0.033 0.000 1.340 114 A HN 0.837 nan 8.150 nan 0.000 0.427 115 c N -1.332 117.295 118.600 0.046 0.000 3.337 115 c HA 0.427 5.406 4.570 0.681 0.000 0.136 115 c C -0.580 173.491 174.090 -0.031 0.000 2.675 115 c CA 1.014 57.349 56.329 0.011 0.000 0.861 115 c CB -0.271 42.244 42.510 0.008 0.000 1.366 115 c HN 0.938 nan 8.230 nan 0.000 0.677 116 D N 0.559 120.875 120.400 -0.141 0.000 2.692 116 D HA 0.271 5.320 4.640 0.681 0.000 0.290 116 D C -0.083 175.897 176.300 -0.534 0.000 1.455 116 D CA -0.008 53.718 54.000 -0.458 0.000 0.796 116 D CB -0.550 39.978 40.800 -0.453 0.000 1.131 116 D HN 0.476 nan 8.370 nan 0.000 0.467 117 R N 0.496 120.864 120.500 -0.221 0.000 2.343 117 R HA 0.347 5.096 4.340 0.681 0.000 0.320 117 R C 0.955 177.239 176.300 -0.026 0.000 0.956 117 R CA -0.256 55.773 56.100 -0.118 0.000 0.836 117 R CB 1.620 31.890 30.300 -0.049 0.000 1.151 117 R HN 0.102 nan 8.270 nan 0.000 0.450 118 S N 0.285 115.994 115.700 0.015 0.000 2.515 118 S HA -0.124 4.755 4.470 0.681 0.000 0.231 118 S C 1.513 176.156 174.600 0.071 0.000 0.987 118 S CA 1.116 59.358 58.200 0.069 0.000 0.936 118 S CB -0.213 63.041 63.200 0.090 0.000 0.766 118 S HN 0.712 nan 8.310 nan 0.000 0.528 119 T N -0.748 113.855 114.554 0.082 0.000 3.227 119 T HA 0.139 4.898 4.350 0.681 0.000 0.257 119 T C 1.382 176.190 174.700 0.179 0.000 1.162 119 T CA 0.499 62.672 62.100 0.121 0.000 1.051 119 T CB -0.366 68.628 68.868 0.210 0.000 0.953 119 T HN 0.264 nan 8.240 nan 0.000 0.535 120 V N 1.509 121.494 119.914 0.118 0.000 2.867 120 V HA -0.100 4.429 4.120 0.681 0.000 0.260 120 V C 2.669 178.798 176.094 0.059 0.000 1.099 120 V CA 1.649 63.999 62.300 0.084 0.000 1.122 120 V CB -0.807 31.021 31.823 0.009 0.000 0.708 120 V HN 0.589 nan 8.190 nan 0.000 0.490 121 R N 0.245 120.798 120.500 0.088 0.000 2.081 121 R HA -0.219 4.530 4.340 0.681 0.000 0.235 121 R C 2.500 178.847 176.300 0.077 0.000 1.131 121 R CA 2.131 58.312 56.100 0.134 0.000 0.960 121 R CB -0.432 29.948 30.300 0.133 0.000 0.856 121 R HN 0.574 nan 8.270 nan 0.000 0.436 122 R N -0.015 120.490 120.500 0.009 0.000 2.075 122 R HA -0.154 4.595 4.340 0.681 0.000 0.232 122 R C 2.499 178.808 176.300 0.015 0.000 1.126 122 R CA 1.753 57.799 56.100 -0.089 0.000 0.963 122 R CB -0.698 29.349 30.300 -0.423 0.000 0.858 122 R HN 0.406 nan 8.270 nan 0.000 0.435 123 C N 0.454 119.839 119.300 0.143 0.000 2.436 123 C HA -0.027 4.842 4.460 0.681 0.000 0.277 123 C C 2.521 177.503 174.990 -0.014 0.000 1.241 123 C CA 0.785 59.877 59.018 0.122 0.000 1.721 123 C CB -1.049 26.761 27.740 0.116 0.000 2.043 123 C HN 0.611 nan 8.230 nan 0.000 0.472 124 L N 0.600 121.768 121.223 -0.091 0.000 2.093 124 L HA -0.090 4.659 4.340 0.681 0.000 0.208 124 L C 2.430 179.254 176.870 -0.076 0.000 1.085 124 L CA 1.757 56.466 54.840 -0.217 0.000 0.755 124 L CB -0.853 40.819 42.059 -0.646 0.000 0.904 124 L HN 0.348 nan 8.230 nan 0.000 0.435 125 D N 0.189 120.607 120.400 0.028 0.000 2.104 125 D HA -0.170 4.879 4.640 0.681 0.000 0.194 125 D C 2.235 178.536 176.300 0.002 0.000 0.994 125 D CA 1.128 55.171 54.000 0.072 0.000 0.830 125 D CB -0.034 40.789 40.800 0.039 0.000 0.959 125 D HN 0.119 nan 8.370 nan 0.000 0.452 126 K N 0.357 120.744 120.400 -0.022 0.000 2.057 126 K HA -0.017 4.712 4.320 0.681 0.000 0.206 126 K C 2.460 179.085 176.600 0.041 0.000 1.050 126 K CA 0.248 56.505 56.287 -0.050 0.000 0.935 126 K CB -0.656 31.876 32.500 0.054 0.000 0.715 126 K HN 0.248 nan 8.250 nan 0.000 0.439 127 L N 0.728 121.994 121.223 0.071 0.000 2.012 127 L HA -0.177 4.572 4.340 0.681 0.000 0.210 127 L C 2.452 179.467 176.870 0.242 0.000 1.073 127 L CA 1.093 56.053 54.840 0.201 0.000 0.748 127 L CB -0.417 41.684 42.059 0.070 0.000 0.891 127 L HN 0.089 nan 8.230 nan 0.000 0.431 128 L N -1.463 119.816 121.223 0.092 0.000 2.156 128 L HA -0.218 4.531 4.340 0.681 0.000 0.208 128 L C 2.580 179.460 176.870 0.016 0.000 1.095 128 L CA 0.809 55.680 54.840 0.051 0.000 0.770 128 L CB -0.559 41.546 42.059 0.078 0.000 0.914 128 L HN 0.309 nan 8.230 nan 0.000 0.439 129 H N -0.574 118.429 119.070 -0.111 0.000 2.357 129 H HA -0.172 4.782 4.556 0.662 0.000 0.301 129 H C 1.816 177.052 175.328 -0.154 0.000 1.082 129 H CA 1.870 57.790 56.048 -0.213 0.000 1.342 129 H CB -0.055 29.448 29.762 -0.432 0.000 1.389 129 H HN 0.325 nan 8.280 nan 0.000 0.511 130 Y N -0.198 120.142 120.300 0.067 0.000 2.517 130 Y HA 0.101 5.075 4.550 0.706 0.000 0.281 130 Y C 1.154 176.963 175.900 -0.151 0.000 1.125 130 Y CA -0.234 57.908 58.100 0.070 0.000 1.283 130 Y CB 0.225 38.918 38.460 0.388 0.000 1.042 130 Y HN -0.036 nan 8.280 nan 0.000 0.547 131 R N 3.732 124.036 120.500 -0.326 0.000 2.488 131 R HA -0.051 4.698 4.340 0.681 0.000 0.317 131 R C -1.703 174.340 176.300 -0.427 0.000 0.941 131 R CA -0.575 54.934 56.100 -0.985 0.000 1.076 131 R CB 0.360 30.273 30.300 -0.645 0.000 0.917 131 R HN 0.099 nan 8.270 nan 0.000 0.407 132 P HA -0.000 nan 4.420 nan 0.000 0.231 132 P C -0.397 176.904 177.300 0.001 0.000 1.168 132 P CA 0.496 63.566 63.100 -0.051 0.000 0.779 132 P CB 0.570 32.325 31.700 0.091 0.000 0.844 133 S N -1.511 114.207 115.700 0.029 0.000 2.592 133 S HA 0.569 5.448 4.470 0.681 0.000 0.275 133 S C 0.606 175.224 174.600 0.031 0.000 1.169 133 S CA -0.086 58.133 58.200 0.031 0.000 0.958 133 S CB 1.090 64.307 63.200 0.027 0.000 1.095 133 S HN 0.028 nan 8.310 nan 0.000 0.471 134 A N 3.812 126.630 122.820 -0.003 0.000 1.968 134 A HA 0.076 4.805 4.320 0.681 0.000 0.217 134 A C 1.647 179.225 177.584 -0.010 0.000 1.169 134 A CA 1.426 53.464 52.037 0.002 0.000 0.638 134 A CB -0.565 18.434 19.000 -0.001 0.000 0.812 134 A HN 0.895 nan 8.150 nan 0.000 0.446 135 E N -0.026 120.156 120.200 -0.029 0.000 2.072 135 E HA -0.103 4.656 4.350 0.681 0.000 0.191 135 E C 1.800 178.331 176.600 -0.115 0.000 0.985 135 E CA 1.161 57.532 56.400 -0.048 0.000 0.801 135 E CB -0.245 29.429 29.700 -0.043 0.000 0.750 135 E HN 0.604 nan 8.360 nan 0.000 0.452 136 L N -0.454 120.650 121.223 -0.199 0.000 2.240 136 L HA 0.009 4.757 4.340 0.681 0.000 0.211 136 L C 0.434 176.897 176.870 -0.680 0.000 1.106 136 L CA 0.398 54.962 54.840 -0.460 0.000 0.793 136 L CB 0.234 41.932 42.059 -0.600 0.000 0.927 136 L HN 0.047 nan 8.230 nan 0.000 0.446 137 F N 0.575 120.477 119.950 -0.080 0.000 2.523 137 F HA 0.335 5.270 4.527 0.680 0.000 0.322 137 F C -2.182 173.560 175.800 -0.097 0.000 1.361 137 F CA -2.918 55.045 58.000 -0.062 0.000 1.151 137 F CB 0.121 39.160 39.000 0.065 0.000 1.391 137 F HN -0.174 nan 8.300 nan 0.000 0.566 138 P HA 0.130 nan 4.420 nan 0.000 0.268 138 P C -0.119 177.109 177.300 -0.120 0.000 1.205 138 P CA 0.241 63.290 63.100 -0.086 0.000 0.771 138 P CB 1.642 33.260 31.700 -0.138 0.000 0.858 139 I N 4.051 124.571 120.570 -0.084 0.000 2.321 139 I HA 0.340 4.919 4.170 0.681 0.000 0.291 139 I C 0.497 176.514 176.117 -0.167 0.000 0.998 139 I CA -0.595 60.638 61.300 -0.112 0.000 1.227 139 I CB 0.827 38.789 38.000 -0.063 0.000 1.368 139 I HN 0.122 nan 8.210 nan 0.000 0.466 140 I N 7.140 127.562 120.570 -0.247 0.000 2.382 140 I HA 0.299 4.878 4.170 0.681 0.000 0.286 140 I C -0.584 175.416 176.117 -0.195 0.000 1.002 140 I CA -0.786 60.357 61.300 -0.262 0.000 1.135 140 I CB 1.793 39.503 38.000 -0.484 0.000 1.288 140 I HN 0.175 nan 8.210 nan 0.000 0.448 141 V N 5.091 124.947 119.914 -0.097 0.000 2.333 141 V HA 0.217 4.745 4.120 0.681 0.000 0.274 141 V C 0.356 176.497 176.094 0.079 0.000 1.028 141 V CA -0.325 61.936 62.300 -0.065 0.000 0.851 141 V CB 1.296 33.049 31.823 -0.117 0.000 1.000 141 V HN 0.758 nan 8.190 nan 0.000 0.456 142 S N 4.884 120.628 115.700 0.074 0.000 2.438 142 S HA 0.381 5.260 4.470 0.681 0.000 0.293 142 S C -0.435 174.379 174.600 0.356 0.000 1.141 142 S CA -0.455 57.912 58.200 0.279 0.000 1.080 142 S CB 0.730 64.080 63.200 0.250 0.000 0.978 142 S HN 0.808 nan 8.310 nan 0.000 0.479 143 Q N 3.538 123.529 119.800 0.317 0.000 2.322 143 Q HA 0.334 5.083 4.340 0.681 0.000 0.265 143 Q C -1.115 174.830 176.000 -0.091 0.000 0.985 143 Q CA -0.684 55.227 55.803 0.180 0.000 0.849 143 Q CB 1.297 30.189 28.738 0.256 0.000 1.274 143 Q HN 0.731 nan 8.270 nan 0.000 0.449 144 D N 0.862 121.087 120.400 -0.291 0.000 2.549 144 D HA 0.347 5.396 4.640 0.681 0.000 0.270 144 D C 0.434 176.627 176.300 -0.177 0.000 1.181 144 D CA 0.006 53.721 54.000 -0.475 0.000 1.070 144 D CB 0.998 41.368 40.800 -0.715 0.000 1.154 144 D HN 0.844 nan 8.370 nan 0.000 0.602 145 c N -0.976 117.536 118.600 -0.147 0.000 5.878 145 c HA -0.098 4.881 4.570 0.681 0.000 0.325 145 c C 1.670 175.751 174.090 -0.015 0.000 2.413 145 c CA 0.750 57.045 56.329 -0.055 0.000 2.175 145 c CB -2.125 40.374 42.510 -0.018 0.000 3.211 145 c HN 1.196 nan 8.230 nan 0.000 0.277 146 G N 0.243 109.036 108.800 -0.012 0.000 2.160 146 G HA2 -0.282 4.087 3.960 0.681 0.000 0.251 146 G HA3 -0.282 4.087 3.960 0.681 0.000 0.251 146 G C -0.102 174.828 174.900 0.051 0.000 1.008 146 G CA 0.797 45.899 45.100 0.003 0.000 0.724 146 G HN 1.240 nan 8.290 nan 0.000 0.514 147 H N 0.602 119.668 119.070 -0.007 0.000 3.082 147 H HA 0.206 5.169 4.556 0.678 0.000 0.275 147 H C 1.506 176.846 175.328 0.019 0.000 1.032 147 H CA 0.633 56.684 56.048 0.004 0.000 1.477 147 H CB 0.849 30.615 29.762 0.006 0.000 1.520 147 H HN 0.366 nan 8.280 nan 0.000 0.521 148 E N 4.049 124.114 120.200 -0.225 0.000 2.058 148 E HA -0.231 4.527 4.350 0.681 0.000 0.194 148 E C 1.924 178.464 176.600 -0.100 0.000 0.997 148 E CA 1.923 58.242 56.400 -0.135 0.000 0.801 148 E CB -0.046 29.571 29.700 -0.139 0.000 0.746 148 E HN 0.865 nan 8.360 nan 0.000 0.450 149 E N -1.119 118.949 120.200 -0.220 0.000 2.077 149 E HA -0.172 4.587 4.350 0.681 0.000 0.193 149 E C 1.767 178.438 176.600 0.118 0.000 0.989 149 E CA 1.762 58.145 56.400 -0.029 0.000 0.800 149 E CB -0.117 29.586 29.700 0.005 0.000 0.746 149 E HN 0.293 nan 8.360 nan 0.000 0.452 150 T N 0.478 115.212 114.554 0.300 0.000 2.821 150 T HA -0.097 4.662 4.350 0.681 0.000 0.267 150 T C 1.817 176.594 174.700 0.129 0.000 1.046 150 T CA 1.100 63.338 62.100 0.231 0.000 1.139 150 T CB -0.238 68.785 68.868 0.257 0.000 0.871 150 T HN 0.328 nan 8.240 nan 0.000 0.454 151 A N 1.536 124.443 122.820 0.146 0.000 1.902 151 A HA -0.175 4.554 4.320 0.681 0.000 0.217 151 A C 2.283 179.954 177.584 0.145 0.000 1.181 151 A CA 1.471 53.623 52.037 0.191 0.000 0.623 151 A CB -0.594 18.519 19.000 0.188 0.000 0.818 151 A HN 0.552 nan 8.150 nan 0.000 0.443 152 Q N -0.587 119.269 119.800 0.094 0.000 2.119 152 Q HA -0.084 4.665 4.340 0.681 0.000 0.201 152 Q C 2.136 178.177 176.000 0.070 0.000 0.972 152 Q CA 1.426 57.272 55.803 0.071 0.000 0.847 152 Q CB -0.335 28.426 28.738 0.039 0.000 0.903 152 Q HN 0.491 nan 8.270 nan 0.000 0.433 153 V N 1.212 121.173 119.914 0.078 0.000 2.295 153 V HA -0.272 4.257 4.120 0.681 0.000 0.246 153 V C 2.151 178.357 176.094 0.186 0.000 1.049 153 V CA 1.675 64.040 62.300 0.109 0.000 1.024 153 V CB -0.435 31.459 31.823 0.120 0.000 0.648 153 V HN 0.335 nan 8.190 nan 0.000 0.447 154 I N 0.482 121.094 120.570 0.069 0.000 2.179 154 I HA -0.242 4.336 4.170 0.681 0.000 0.242 154 I C 2.655 178.822 176.117 0.083 0.000 1.088 154 I CA 1.565 62.844 61.300 -0.036 0.000 1.357 154 I CB -0.648 37.040 38.000 -0.520 0.000 1.051 154 I HN 0.285 nan 8.210 nan 0.000 0.409 155 A N 0.739 123.610 122.820 0.085 0.000 2.024 155 A HA -0.230 4.499 4.320 0.681 0.000 0.220 155 A C 2.452 180.106 177.584 0.117 0.000 1.164 155 A CA 2.078 54.209 52.037 0.157 0.000 0.643 155 A CB -0.826 18.275 19.000 0.169 0.000 0.806 155 A HN 0.557 nan 8.150 nan 0.000 0.451 156 S N -1.635 114.114 115.700 0.082 0.000 2.474 156 S HA -0.153 4.725 4.470 0.681 0.000 0.235 156 S C 1.591 176.134 174.600 -0.095 0.000 0.997 156 S CA 1.133 59.316 58.200 -0.028 0.000 0.949 156 S CB -0.788 62.349 63.200 -0.105 0.000 0.766 156 S HN 0.576 nan 8.310 nan 0.000 0.517 157 Y N 2.727 123.022 120.300 -0.007 0.000 2.561 157 Y HA 0.271 4.811 4.550 -0.016 0.000 0.291 157 Y C 2.151 178.054 175.900 0.005 0.000 1.141 157 Y CA 0.069 58.165 58.100 -0.007 0.000 1.303 157 Y CB -0.808 37.641 38.460 -0.018 0.000 1.015 157 Y HN 0.525 nan 8.280 nan 0.000 0.547 158 G N 0.456 109.334 108.800 0.131 0.000 2.596 158 G HA2 -0.430 3.939 3.960 0.681 0.000 0.295 158 G HA3 -0.430 3.939 3.960 0.681 0.000 0.295 158 G C 1.312 176.272 174.900 0.101 0.000 1.240 158 G CA 0.899 46.054 45.100 0.092 0.000 0.985 158 G HN 0.601 nan 8.290 nan 0.000 0.555 159 S N 0.594 116.339 115.700 0.075 0.000 2.603 159 S HA 0.398 5.276 4.470 0.681 0.000 0.229 159 S C 2.356 176.997 174.600 0.069 0.000 0.972 159 S CA 1.239 59.480 58.200 0.069 0.000 0.935 159 S CB -0.051 63.179 63.200 0.051 0.000 0.769 159 S HN 1.989 nan 8.310 nan 0.000 0.536 160 A N 1.170 124.043 122.820 0.088 0.000 2.067 160 A HA 0.385 5.114 4.320 0.681 0.000 0.219 160 A C 1.114 178.731 177.584 0.055 0.000 1.158 160 A CA 0.967 53.054 52.037 0.084 0.000 0.661 160 A CB -0.586 18.500 19.000 0.143 0.000 0.801 160 A HN 1.191 nan 8.150 nan 0.000 0.452 161 V N -5.276 114.673 119.914 0.059 0.000 3.159 161 V HA 0.723 5.252 4.120 0.681 0.000 0.308 161 V C -0.684 175.440 176.094 0.049 0.000 1.190 161 V CA -0.630 61.677 62.300 0.012 0.000 1.037 161 V CB 1.603 33.393 31.823 -0.054 0.000 1.060 161 V HN -0.061 nan 8.190 nan 0.000 0.437 162 T N 1.826 116.400 114.554 0.033 0.000 2.772 162 T HA 0.435 5.194 4.350 0.681 0.000 0.288 162 T C -0.696 174.091 174.700 0.145 0.000 0.994 162 T CA 0.008 62.166 62.100 0.098 0.000 0.951 162 T CB -0.103 68.820 68.868 0.092 0.000 0.933 162 T HN 0.942 nan 8.240 nan 0.000 0.447 163 H N 4.796 123.907 119.070 0.069 0.000 2.556 163 H HA 0.595 5.569 4.556 0.696 0.000 0.310 163 H C -0.234 175.166 175.328 0.121 0.000 1.057 163 H CA -0.985 55.107 56.048 0.074 0.000 1.264 163 H CB 0.422 30.225 29.762 0.068 0.000 1.404 163 H HN 0.615 nan 8.280 nan 0.000 0.462 164 I N 2.173 122.919 120.570 0.295 0.000 2.693 164 I HA 0.575 5.154 4.170 0.681 0.000 0.303 164 I C -1.031 175.234 176.117 0.246 0.000 1.025 164 I CA -1.281 60.177 61.300 0.263 0.000 1.086 164 I CB 2.437 40.675 38.000 0.397 0.000 1.268 164 I HN 0.495 nan 8.210 nan 0.000 0.440 165 R N 3.164 123.742 120.500 0.130 0.000 2.480 165 R HA 0.317 5.065 4.340 0.681 0.000 0.306 165 R C -0.714 175.277 176.300 -0.516 0.000 0.958 165 R CA -0.857 55.183 56.100 -0.099 0.000 0.861 165 R CB 1.785 31.981 30.300 -0.174 0.000 1.171 165 R HN 0.602 nan 8.270 nan 0.000 0.445 166 Q N 5.231 124.608 119.800 -0.706 0.000 2.255 166 Q HA 0.020 4.769 4.340 0.681 0.000 0.280 166 Q C -1.427 174.069 176.000 -0.840 0.000 1.068 166 Q CA -0.901 54.154 55.803 -1.246 0.000 0.911 166 Q CB 1.097 29.386 28.738 -0.748 0.000 1.157 166 Q HN 0.439 nan 8.270 nan 0.000 0.380 167 P HA -0.058 nan 4.420 nan 0.000 0.221 167 P C -0.053 177.073 177.300 -0.291 0.000 1.150 167 P CA 0.650 63.477 63.100 -0.455 0.000 0.800 167 P CB 0.457 31.947 31.700 -0.351 0.000 0.787 168 D N 0.431 120.655 120.400 -0.294 0.000 2.467 168 D HA 0.201 5.249 4.640 0.681 0.000 0.220 168 D C 0.710 176.929 176.300 -0.135 0.000 1.103 168 D CA -0.371 53.533 54.000 -0.160 0.000 0.886 168 D CB 0.248 40.986 40.800 -0.102 0.000 1.025 168 D HN 0.015 nan 8.370 nan 0.000 0.514 169 L N 2.258 123.414 121.223 -0.112 0.000 2.685 169 L HA 0.103 4.852 4.340 0.681 0.000 0.233 169 L C 1.106 177.945 176.870 -0.052 0.000 1.173 169 L CA -0.250 54.537 54.840 -0.088 0.000 0.961 169 L CB -0.246 41.761 42.059 -0.088 0.000 1.217 169 L HN 0.222 nan 8.230 nan 0.000 0.478 170 S N -0.884 114.791 115.700 -0.040 0.000 2.593 170 S HA 0.207 5.086 4.470 0.681 0.000 0.269 170 S C 0.385 174.978 174.600 -0.012 0.000 1.334 170 S CA -0.753 57.434 58.200 -0.022 0.000 1.015 170 S CB 0.928 64.120 63.200 -0.014 0.000 0.912 170 S HN 0.185 nan 8.310 nan 0.000 0.541 171 N N 0.835 119.529 118.700 -0.011 0.000 2.482 171 N HA 0.291 5.440 4.740 0.681 0.000 0.260 171 N C -0.392 175.115 175.510 -0.005 0.000 1.236 171 N CA 0.018 53.062 53.050 -0.011 0.000 0.938 171 N CB 0.274 38.750 38.487 -0.017 0.000 1.128 171 N HN 0.621 nan 8.380 nan 0.000 0.448 172 I N 0.891 121.454 120.570 -0.012 0.000 2.392 172 I HA 0.267 4.845 4.170 0.681 0.000 0.295 172 I C 0.409 176.480 176.117 -0.077 0.000 0.985 172 I CA -1.000 60.297 61.300 -0.007 0.000 1.221 172 I CB 1.502 39.533 38.000 0.051 0.000 1.366 172 I HN 0.388 nan 8.210 nan 0.000 0.467 173 A N 6.968 129.765 122.820 -0.039 0.000 2.395 173 A HA 0.477 5.206 4.320 0.681 0.000 0.286 173 A C 0.079 177.590 177.584 -0.122 0.000 1.193 173 A CA -0.415 51.588 52.037 -0.056 0.000 0.852 173 A CB -0.144 18.856 19.000 0.001 0.000 1.118 173 A HN 0.592 nan 8.150 nan 0.000 0.524 174 V N 1.050 120.818 119.914 -0.243 0.000 2.997 174 V HA 0.440 4.969 4.120 0.681 0.000 0.311 174 V C 0.241 176.329 176.094 -0.009 0.000 1.066 174 V CA -1.108 60.963 62.300 -0.383 0.000 1.039 174 V CB 0.762 32.259 31.823 -0.543 0.000 1.081 174 V HN 0.802 nan 8.190 nan 0.000 0.467 175 Q N 1.537 121.450 119.800 0.188 0.000 2.443 175 Q HA 0.288 5.037 4.340 0.681 0.000 0.232 175 Q C -1.667 174.371 176.000 0.063 0.000 1.026 175 Q CA -1.738 54.145 55.803 0.133 0.000 0.924 175 Q CB 0.735 29.558 28.738 0.142 0.000 1.256 175 Q HN 0.586 nan 8.270 nan 0.000 0.519 176 P HA -0.162 nan 4.420 nan 0.000 0.218 176 P C 0.326 177.638 177.300 0.020 0.000 1.146 176 P CA 1.382 64.493 63.100 0.018 0.000 0.813 176 P CB 0.191 31.895 31.700 0.007 0.000 0.778 177 D N -2.681 117.683 120.400 -0.061 0.000 2.340 177 D HA -0.086 4.962 4.640 0.681 0.000 0.220 177 D C 0.559 176.969 176.300 0.184 0.000 1.039 177 D CA 0.507 54.482 54.000 -0.041 0.000 0.866 177 D CB -1.107 39.577 40.800 -0.193 0.000 0.913 177 D HN 0.353 nan 8.370 nan 0.000 0.523 178 H N -0.613 118.645 119.070 0.313 0.000 2.510 178 H HA 0.363 5.328 4.556 0.682 0.000 0.266 178 H C 0.992 176.505 175.328 0.308 0.000 1.146 178 H CA -0.595 55.764 56.048 0.517 0.000 0.993 178 H CB 0.659 30.778 29.762 0.595 0.000 1.727 178 H HN -0.169 nan 8.280 nan 0.000 0.590 179 R N 0.990 121.639 120.500 0.249 0.000 2.105 179 R HA -0.089 4.660 4.340 0.681 0.000 0.239 179 R C 1.515 177.811 176.300 -0.006 0.000 1.135 179 R CA 1.237 57.387 56.100 0.084 0.000 0.967 179 R CB 0.023 30.349 30.300 0.044 0.000 0.861 179 R HN 0.270 nan 8.270 nan 0.000 0.442 180 K N -0.758 119.548 120.400 -0.157 0.000 2.487 180 K HA 0.024 4.753 4.320 0.681 0.000 0.192 180 K C -0.039 176.216 176.600 -0.574 0.000 1.027 180 K CA 0.510 56.524 56.287 -0.454 0.000 1.054 180 K CB 0.310 32.340 32.500 -0.782 0.000 0.824 180 K HN 0.175 nan 8.250 nan 0.000 0.510 181 F N 0.154 120.249 119.950 0.241 0.000 2.791 181 F HA 0.158 5.093 4.527 0.680 0.000 0.308 181 F C 1.742 177.692 175.800 0.250 0.000 1.138 181 F CA -0.670 57.531 58.000 0.335 0.000 1.294 181 F CB 0.385 39.642 39.000 0.427 0.000 0.975 181 F HN -0.095 nan 8.300 nan 0.000 0.512 182 Q N 1.461 121.363 119.800 0.171 0.000 2.152 182 Q HA -0.128 4.621 4.340 0.681 0.000 0.206 182 Q C 2.392 178.456 176.000 0.106 0.000 0.985 182 Q CA 2.309 58.146 55.803 0.057 0.000 0.863 182 Q CB -0.542 28.183 28.738 -0.022 0.000 0.904 182 Q HN 0.488 nan 8.270 nan 0.000 0.422 183 G N -1.074 107.746 108.800 0.034 0.000 2.442 183 G HA2 -0.269 4.100 3.960 0.681 0.000 0.219 183 G HA3 -0.269 4.100 3.960 0.681 0.000 0.219 183 G C 0.864 175.679 174.900 -0.142 0.000 1.141 183 G CA 0.965 46.009 45.100 -0.093 0.000 0.763 183 G HN 0.497 nan 8.290 nan 0.000 0.554 184 Y N -0.961 119.346 120.300 0.012 0.000 2.293 184 Y HA -0.002 4.957 4.550 0.683 0.000 0.291 184 Y C 2.536 178.332 175.900 -0.172 0.000 1.137 184 Y CA 0.849 58.822 58.100 -0.212 0.000 1.202 184 Y CB -0.189 37.813 38.460 -0.763 0.000 0.990 184 Y HN 0.185 nan 8.280 nan 0.000 0.537 185 Y N 0.282 120.541 120.300 -0.068 0.000 2.200 185 Y HA -0.174 4.784 4.550 0.681 0.000 0.290 185 Y C 2.169 178.099 175.900 0.051 0.000 1.137 185 Y CA 1.097 59.185 58.100 -0.021 0.000 1.163 185 Y CB -0.341 38.130 38.460 0.018 0.000 0.988 185 Y HN -0.018 nan 8.280 nan 0.000 0.518 186 K N -0.073 120.451 120.400 0.207 0.000 2.057 186 K HA -0.135 4.594 4.320 0.681 0.000 0.206 186 K C 1.987 178.711 176.600 0.208 0.000 1.050 186 K CA 1.575 57.957 56.287 0.159 0.000 0.935 186 K CB -0.355 32.196 32.500 0.084 0.000 0.715 186 K HN 0.302 nan 8.250 nan 0.000 0.439 187 I N 1.167 121.855 120.570 0.196 0.000 2.179 187 I HA -0.286 4.293 4.170 0.681 0.000 0.242 187 I C 2.545 178.896 176.117 0.390 0.000 1.088 187 I CA 1.149 62.633 61.300 0.308 0.000 1.357 187 I CB -0.404 37.752 38.000 0.259 0.000 1.051 187 I HN 0.143 nan 8.210 nan 0.000 0.409 188 A N 0.740 123.747 122.820 0.310 0.000 1.933 188 A HA -0.255 4.474 4.320 0.681 0.000 0.218 188 A C 2.437 180.339 177.584 0.530 0.000 1.175 188 A CA 1.862 54.138 52.037 0.398 0.000 0.628 188 A CB -0.661 18.415 19.000 0.127 0.000 0.814 188 A HN 0.392 nan 8.150 nan 0.000 0.444 189 R N -1.276 119.448 120.500 0.372 0.000 2.075 189 R HA -0.189 4.559 4.340 0.681 0.000 0.232 189 R C 2.176 178.707 176.300 0.384 0.000 1.126 189 R CA 1.786 58.092 56.100 0.342 0.000 0.963 189 R CB -0.588 29.856 30.300 0.240 0.000 0.858 189 R HN 0.823 nan 8.270 nan 0.000 0.435 190 H N -1.183 118.040 119.070 0.254 0.000 2.321 190 H HA -0.183 4.780 4.556 0.678 0.000 0.300 190 H C 1.597 177.042 175.328 0.195 0.000 1.087 190 H CA 1.755 57.936 56.048 0.222 0.000 1.319 190 H CB 0.007 29.873 29.762 0.174 0.000 1.379 190 H HN 0.260 nan 8.280 nan 0.000 0.501 191 Y N 0.877 121.189 120.300 0.020 0.000 2.165 191 Y HA -0.228 4.732 4.550 0.684 0.000 0.286 191 Y C 3.018 178.685 175.900 -0.389 0.000 1.155 191 Y CA 1.745 59.680 58.100 -0.275 0.000 1.164 191 Y CB -0.362 37.935 38.460 -0.272 0.000 0.978 191 Y HN 0.155 nan 8.280 nan 0.000 0.513 192 R N -1.098 119.358 120.500 -0.074 0.000 2.081 192 R HA -0.244 4.505 4.340 0.681 0.000 0.235 192 R C 2.160 178.490 176.300 0.050 0.000 1.131 192 R CA 1.891 57.900 56.100 -0.151 0.000 0.960 192 R CB -0.723 29.569 30.300 -0.014 0.000 0.856 192 R HN 0.505 nan 8.270 nan 0.000 0.436 193 W N 0.552 121.851 121.300 -0.002 0.000 2.407 193 W HA -0.051 5.015 4.660 0.676 0.000 0.305 193 W C 2.055 178.533 176.519 -0.068 0.000 1.196 193 W CA 1.835 59.198 57.345 0.030 0.000 1.311 193 W CB -0.419 29.097 29.460 0.094 0.000 1.135 193 W HN 0.171 nan 8.180 nan 0.000 0.514 194 A N 0.380 123.149 122.820 -0.086 0.000 1.877 194 A HA -0.188 4.540 4.320 0.681 0.000 0.216 194 A C 2.087 179.270 177.584 -0.668 0.000 1.186 194 A CA 1.911 53.697 52.037 -0.418 0.000 0.620 194 A CB -1.166 17.573 19.000 -0.436 0.000 0.822 194 A HN 0.377 nan 8.150 nan 0.000 0.443 195 L N -0.691 120.049 121.223 -0.805 0.000 2.131 195 L HA -0.116 4.633 4.340 0.681 0.000 0.210 195 L C 2.779 179.074 176.870 -0.959 0.000 1.092 195 L CA 0.933 55.092 54.840 -1.135 0.000 0.759 195 L CB -0.687 40.257 42.059 -1.858 0.000 0.903 195 L HN 0.513 nan 8.230 nan 0.000 0.435 196 G N -1.167 107.303 108.800 -0.551 0.000 2.422 196 G HA2 -0.225 4.144 3.960 0.681 0.000 0.218 196 G HA3 -0.225 4.144 3.960 0.681 0.000 0.218 196 G C 1.534 176.286 174.900 -0.246 0.000 1.146 196 G CA 0.168 45.208 45.100 -0.101 0.000 0.769 196 G HN 0.247 nan 8.290 nan 0.000 0.547 197 Q N 0.076 119.576 119.800 -0.499 0.000 2.079 197 Q HA -0.014 4.735 4.340 0.681 0.000 0.200 197 Q C 2.753 178.666 176.000 -0.146 0.000 0.974 197 Q CA 0.594 56.160 55.803 -0.394 0.000 0.840 197 Q CB -0.305 28.069 28.738 -0.607 0.000 0.898 197 Q HN 0.399 nan 8.270 nan 0.000 0.430 198 I N -0.257 120.074 120.570 -0.398 0.000 2.226 198 I HA -0.222 4.357 4.170 0.681 0.000 0.245 198 I C 1.998 177.827 176.117 -0.479 0.000 1.100 198 I CA 1.452 62.456 61.300 -0.493 0.000 1.374 198 I CB -0.940 36.443 38.000 -1.028 0.000 1.057 198 I HN 0.109 nan 8.210 nan 0.000 0.413 199 F N -0.829 118.946 119.950 -0.292 0.000 2.619 199 F HA 0.001 4.940 4.527 0.686 0.000 0.293 199 F C 2.518 178.183 175.800 -0.225 0.000 1.119 199 F CA 0.391 58.232 58.000 -0.264 0.000 1.445 199 F CB -0.128 38.673 39.000 -0.331 0.000 1.119 199 F HN 0.112 nan 8.300 nan 0.000 0.573 200 H N -1.290 117.847 119.070 0.113 0.000 2.422 200 H HA 0.075 5.040 4.556 0.682 0.000 0.303 200 H C 1.630 176.927 175.328 -0.052 0.000 1.033 200 H CA 0.911 56.989 56.048 0.050 0.000 1.335 200 H CB -0.597 29.193 29.762 0.047 0.000 1.458 200 H HN 0.252 nan 8.280 nan 0.000 0.556 201 N N 0.022 118.720 118.700 -0.003 0.000 2.182 201 N HA -0.088 5.060 4.740 0.681 0.000 0.186 201 N C 1.247 176.580 175.510 -0.294 0.000 1.036 201 N CA 0.493 53.434 53.050 -0.182 0.000 0.850 201 N CB 0.072 38.380 38.487 -0.299 0.000 1.010 201 N HN -0.032 nan 8.380 nan 0.000 0.432 202 F N 0.835 120.631 119.950 -0.257 0.000 2.456 202 F HA 0.091 5.029 4.527 0.685 0.000 0.298 202 F C 0.927 176.385 175.800 -0.569 0.000 1.104 202 F CA 0.349 58.086 58.000 -0.439 0.000 1.435 202 F CB -0.407 38.311 39.000 -0.471 0.000 1.078 202 F HN 0.145 nan 8.300 nan 0.000 0.546 203 N N -0.312 118.289 118.700 -0.164 0.000 2.740 203 N HA -0.284 4.865 4.740 0.681 0.000 0.248 203 N C -0.836 174.610 175.510 -0.106 0.000 1.062 203 N CA 0.264 53.260 53.050 -0.091 0.000 0.704 203 N CB -1.803 36.636 38.487 -0.079 0.000 0.968 203 N HN 0.353 nan 8.380 nan 0.000 0.547 204 Y N -0.431 119.872 120.300 0.005 0.000 2.301 204 Y HA 0.274 5.234 4.550 0.683 0.000 0.328 204 Y C -0.743 175.240 175.900 0.139 0.000 1.242 204 Y CA -1.380 56.705 58.100 -0.024 0.000 1.323 204 Y CB 0.641 38.978 38.460 -0.204 0.000 1.266 204 Y HN 0.099 nan 8.280 nan 0.000 0.527 205 P HA 0.094 nan 4.420 nan 0.000 0.231 205 P C -0.414 177.100 177.300 0.358 0.000 1.168 205 P CA 1.010 64.278 63.100 0.280 0.000 0.779 205 P CB 0.701 32.523 31.700 0.203 0.000 0.844 206 A N -1.104 121.920 122.820 0.339 0.000 2.564 206 A HA 0.735 5.463 4.320 0.681 0.000 0.291 206 A C -1.843 175.754 177.584 0.021 0.000 1.102 206 A CA -0.110 52.116 52.037 0.315 0.000 0.660 206 A CB 1.073 20.207 19.000 0.225 0.000 1.283 206 A HN 0.164 nan 8.150 nan 0.000 0.430 207 A N -0.581 122.196 122.820 -0.072 0.000 2.589 207 A HA 0.677 5.406 4.320 0.681 0.000 0.296 207 A C -1.599 175.729 177.584 -0.427 0.000 1.062 207 A CA -0.346 51.471 52.037 -0.367 0.000 0.686 207 A CB 1.233 19.867 19.000 -0.610 0.000 1.282 207 A HN 1.690 nan 8.150 nan 0.000 0.404 208 V N 1.967 121.582 119.914 -0.499 0.000 2.347 208 V HA 0.410 4.939 4.120 0.681 0.000 0.280 208 V C -0.186 175.581 176.094 -0.545 0.000 1.021 208 V CA -0.505 61.425 62.300 -0.615 0.000 0.847 208 V CB 1.332 32.712 31.823 -0.739 0.000 0.990 208 V HN 0.665 nan 8.190 nan 0.000 0.444 209 V N 6.213 125.715 119.914 -0.687 0.000 2.432 209 V HA 0.433 4.962 4.120 0.681 0.000 0.275 209 V C -0.058 175.886 176.094 -0.250 0.000 1.043 209 V CA -0.341 61.606 62.300 -0.588 0.000 0.925 209 V CB 1.520 32.827 31.823 -0.860 0.000 0.985 209 V HN 0.595 nan 8.190 nan 0.000 0.466 210 V N 4.739 124.548 119.914 -0.175 0.000 2.482 210 V HA 0.348 4.877 4.120 0.681 0.000 0.295 210 V C 0.050 176.109 176.094 -0.059 0.000 1.026 210 V CA -0.810 61.455 62.300 -0.058 0.000 0.856 210 V CB 1.648 33.404 31.823 -0.111 0.000 1.001 210 V HN 0.908 nan 8.190 nan 0.000 0.424 211 E N 2.969 123.182 120.200 0.022 0.000 2.390 211 E HA 0.049 4.808 4.350 0.681 0.000 0.261 211 E C 0.459 177.025 176.600 -0.056 0.000 1.076 211 E CA -0.065 56.342 56.400 0.011 0.000 0.905 211 E CB 0.921 30.672 29.700 0.086 0.000 0.984 211 E HN 0.860 nan 8.360 nan 0.000 0.427 212 D N 1.834 122.202 120.400 -0.054 0.000 2.354 212 D HA -0.191 4.858 4.640 0.681 0.000 0.216 212 D C 0.433 176.665 176.300 -0.113 0.000 0.970 212 D CA 0.834 54.802 54.000 -0.054 0.000 0.905 212 D CB -0.089 40.697 40.800 -0.023 0.000 0.903 212 D HN 0.415 nan 8.370 nan 0.000 0.508 213 D N 0.078 120.294 120.400 -0.307 0.000 2.525 213 D HA 0.132 5.181 4.640 0.681 0.000 0.229 213 D C 0.223 175.903 176.300 -1.034 0.000 1.202 213 D CA -0.482 52.967 54.000 -0.918 0.000 0.828 213 D CB -0.399 39.975 40.800 -0.709 0.000 1.008 213 D HN 0.215 nan 8.370 nan 0.000 0.493 214 L N 0.326 121.318 121.223 -0.385 0.000 2.329 214 L HA 0.464 5.212 4.340 0.681 0.000 0.279 214 L C 0.076 177.042 176.870 0.160 0.000 1.014 214 L CA -0.930 53.852 54.840 -0.096 0.000 0.814 214 L CB 2.367 44.419 42.059 -0.012 0.000 1.257 214 L HN 0.008 nan 8.230 nan 0.000 0.424 215 E N 2.442 122.815 120.200 0.289 0.000 2.166 215 E HA 0.478 5.236 4.350 0.681 0.000 0.275 215 E C -0.924 175.755 176.600 0.131 0.000 0.941 215 E CA -0.774 55.786 56.400 0.268 0.000 0.784 215 E CB 2.072 31.959 29.700 0.312 0.000 1.115 215 E HN 0.421 nan 8.360 nan 0.000 0.399 216 V N 1.437 121.367 119.914 0.025 0.000 2.863 216 V HA 0.802 5.331 4.120 0.681 0.000 0.307 216 V C 0.301 176.474 176.094 0.131 0.000 1.061 216 V CA -0.538 61.723 62.300 -0.064 0.000 1.024 216 V CB 1.147 32.610 31.823 -0.601 0.000 1.049 216 V HN 0.787 nan 8.190 nan 0.000 0.471 217 A N 3.363 126.248 122.820 0.109 0.000 2.313 217 A HA 0.650 5.378 4.320 0.681 0.000 0.261 217 A C -1.303 176.142 177.584 -0.230 0.000 1.090 217 A CA -1.361 50.688 52.037 0.021 0.000 0.807 217 A CB 0.016 19.030 19.000 0.023 0.000 1.055 217 A HN 0.785 nan 8.150 nan 0.000 0.492 218 P HA -0.131 nan 4.420 nan 0.000 0.218 218 P C 0.121 177.339 177.300 -0.137 0.000 1.148 218 P CA 1.741 64.310 63.100 -0.884 0.000 0.822 218 P CB 0.040 31.572 31.700 -0.279 0.000 0.784 219 D N -2.296 118.076 120.400 -0.047 0.000 2.525 219 D HA -0.002 5.047 4.640 0.681 0.000 0.229 219 D C 1.227 177.566 176.300 0.066 0.000 1.202 219 D CA -0.700 53.240 54.000 -0.100 0.000 0.828 219 D CB -1.315 39.121 40.800 -0.606 0.000 1.008 219 D HN 0.097 nan 8.370 nan 0.000 0.493 220 F N 0.856 120.783 119.950 -0.038 0.000 2.069 220 F HA -0.122 4.820 4.527 0.692 0.000 0.298 220 F C 1.377 177.152 175.800 -0.042 0.000 1.113 220 F CA 1.530 59.487 58.000 -0.072 0.000 1.214 220 F CB -0.181 38.712 39.000 -0.179 0.000 0.978 220 F HN -0.087 nan 8.300 nan 0.000 0.474 221 F N 0.585 120.629 119.950 0.157 0.000 2.186 221 F HA -0.089 4.840 4.527 0.669 0.000 0.299 221 F C 2.469 178.279 175.800 0.017 0.000 1.090 221 F CA 1.377 59.279 58.000 -0.163 0.000 1.307 221 F CB -1.013 37.749 39.000 -0.396 0.000 1.019 221 F HN 0.026 nan 8.300 nan 0.000 0.489 222 E N -0.048 120.338 120.200 0.311 0.000 2.085 222 E HA -0.290 4.469 4.350 0.681 0.000 0.194 222 E C 2.105 178.809 176.600 0.174 0.000 0.994 222 E CA 1.472 58.044 56.400 0.286 0.000 0.801 222 E CB -0.679 29.153 29.700 0.221 0.000 0.743 222 E HN 0.464 nan 8.360 nan 0.000 0.453 223 Y N -0.122 120.068 120.300 -0.184 0.000 2.097 223 Y HA -0.202 4.755 4.550 0.679 0.000 0.282 223 Y C 1.749 177.290 175.900 -0.599 0.000 1.152 223 Y CA 2.058 59.746 58.100 -0.687 0.000 1.136 223 Y CB -0.687 37.178 38.460 -0.993 0.000 0.975 223 Y HN 0.124 nan 8.280 nan 0.000 0.498 224 F N 0.370 120.068 119.950 -0.419 0.000 2.206 224 F HA -0.176 4.759 4.527 0.680 0.000 0.298 224 F C 2.786 178.530 175.800 -0.093 0.000 1.090 224 F CA 1.600 59.361 58.000 -0.397 0.000 1.323 224 F CB -0.666 38.103 39.000 -0.386 0.000 1.028 224 F HN 0.097 nan 8.300 nan 0.000 0.492 225 Q N 0.614 120.571 119.800 0.261 0.000 2.135 225 Q HA -0.234 4.515 4.340 0.681 0.000 0.204 225 Q C 2.253 178.353 176.000 0.168 0.000 0.981 225 Q CA 1.697 57.672 55.803 0.286 0.000 0.856 225 Q CB -0.217 28.747 28.738 0.377 0.000 0.902 225 Q HN 0.411 nan 8.270 nan 0.000 0.425 226 A N -0.099 122.770 122.820 0.080 0.000 1.970 226 A HA -0.104 4.625 4.320 0.681 0.000 0.216 226 A C 2.086 179.651 177.584 -0.033 0.000 1.170 226 A CA 1.589 53.659 52.037 0.055 0.000 0.645 226 A CB -0.520 18.547 19.000 0.112 0.000 0.816 226 A HN 0.618 nan 8.150 nan 0.000 0.447 227 T N -4.522 109.932 114.554 -0.166 0.000 3.057 227 T HA -0.045 4.713 4.350 0.681 0.000 0.254 227 T C 1.690 176.358 174.700 -0.054 0.000 1.094 227 T CA 0.920 62.898 62.100 -0.204 0.000 1.088 227 T CB -0.490 68.087 68.868 -0.486 0.000 0.934 227 T HN 0.382 nan 8.240 nan 0.000 0.497 228 Y N 3.827 124.090 120.300 -0.061 0.000 2.114 228 Y HA -0.001 4.959 4.550 0.684 0.000 0.282 228 Y C -1.028 174.869 175.900 -0.005 0.000 1.165 228 Y CA 1.059 59.157 58.100 -0.004 0.000 1.148 228 Y CB -1.297 37.178 38.460 0.025 0.000 0.972 228 Y HN 0.223 nan 8.280 nan 0.000 0.504 229 P HA -0.155 nan 4.420 nan 0.000 0.217 229 P C 1.632 178.824 177.300 -0.180 0.000 1.150 229 P CA 1.511 64.495 63.100 -0.194 0.000 0.832 229 P CB -0.030 31.653 31.700 -0.029 0.000 0.787 230 L N -1.380 119.767 121.223 -0.127 0.000 2.017 230 L HA -0.155 4.593 4.340 0.681 0.000 0.208 230 L C 2.309 179.113 176.870 -0.110 0.000 1.073 230 L CA 1.632 56.407 54.840 -0.109 0.000 0.745 230 L CB -1.757 40.231 42.059 -0.118 0.000 0.894 230 L HN -0.036 nan 8.230 nan 0.000 0.432 231 L N -0.403 120.748 121.223 -0.120 0.000 2.046 231 L HA -0.195 4.554 4.340 0.681 0.000 0.208 231 L C 2.482 179.279 176.870 -0.122 0.000 1.077 231 L CA 1.754 56.549 54.840 -0.075 0.000 0.747 231 L CB -0.630 41.414 42.059 -0.025 0.000 0.896 231 L HN 0.146 nan 8.230 nan 0.000 0.432 232 K N -0.275 119.960 120.400 -0.274 0.000 2.148 232 K HA 0.015 4.744 4.320 0.681 0.000 0.204 232 K C 1.768 178.285 176.600 -0.138 0.000 1.050 232 K CA 1.414 57.536 56.287 -0.274 0.000 0.942 232 K CB -0.256 31.941 32.500 -0.505 0.000 0.724 232 K HN 0.428 nan 8.250 nan 0.000 0.446 233 A N -0.554 122.198 122.820 -0.114 0.000 2.220 233 A HA 0.086 4.815 4.320 0.681 0.000 0.211 233 A C -0.019 177.545 177.584 -0.032 0.000 1.176 233 A CA 0.264 52.264 52.037 -0.062 0.000 0.834 233 A CB 0.139 19.105 19.000 -0.056 0.000 0.868 233 A HN 0.267 nan 8.150 nan 0.000 0.488 234 D N -0.182 120.201 120.400 -0.028 0.000 2.453 234 D HA 0.294 5.343 4.640 0.681 0.000 0.238 234 D C -1.975 174.336 176.300 0.018 0.000 1.088 234 D CA -2.044 51.954 54.000 -0.004 0.000 0.854 234 D CB 1.738 42.532 40.800 -0.010 0.000 1.076 234 D HN 0.014 nan 8.370 nan 0.000 0.533 235 P HA -0.103 nan 4.420 nan 0.000 0.230 235 P C 0.904 178.232 177.300 0.046 0.000 1.158 235 P CA 0.505 63.627 63.100 0.037 0.000 0.769 235 P CB 0.204 31.919 31.700 0.024 0.000 0.807 236 S N -1.400 114.325 115.700 0.043 0.000 2.562 236 S HA 0.069 4.948 4.470 0.681 0.000 0.221 236 S C 0.835 175.477 174.600 0.071 0.000 0.975 236 S CA -0.139 58.087 58.200 0.044 0.000 0.918 236 S CB -0.772 62.461 63.200 0.055 0.000 0.772 236 S HN 0.062 nan 8.310 nan 0.000 0.531 237 L N 2.009 123.292 121.223 0.101 0.000 2.322 237 L HA 0.452 5.201 4.340 0.681 0.000 0.279 237 L C 0.616 177.668 176.870 0.303 0.000 1.036 237 L CA -0.906 54.040 54.840 0.177 0.000 0.807 237 L CB 1.433 43.558 42.059 0.110 0.000 1.226 237 L HN 0.529 nan 8.230 nan 0.000 0.433 238 W N 3.022 124.380 121.300 0.096 0.000 2.714 238 W HA 0.443 5.514 4.660 0.685 0.000 0.353 238 W C -0.468 176.179 176.519 0.213 0.000 0.999 238 W CA -1.285 56.133 57.345 0.120 0.000 1.629 238 W CB -0.643 28.867 29.460 0.084 0.000 1.106 238 W HN 0.552 nan 8.180 nan 0.000 0.545 239 c N 0.051 118.855 118.600 0.340 0.000 3.231 239 c HA 0.776 5.755 4.570 0.681 0.000 0.343 239 c C -1.319 172.945 174.090 0.291 0.000 1.349 239 c CA -0.642 55.860 56.329 0.287 0.000 1.209 239 c CB 1.429 44.108 42.510 0.282 0.000 1.475 239 c HN -0.041 nan 8.230 nan 0.000 0.460 240 V N 2.628 122.736 119.914 0.324 0.000 2.483 240 V HA 0.755 5.284 4.120 0.681 0.000 0.297 240 V C 0.078 176.452 176.094 0.467 0.000 1.027 240 V CA 0.053 62.511 62.300 0.265 0.000 0.855 240 V CB 1.498 33.389 31.823 0.113 0.000 0.995 240 V HN 1.126 nan 8.190 nan 0.000 0.424 241 S N 3.015 118.962 115.700 0.412 0.000 2.532 241 S HA 0.744 5.622 4.470 0.681 0.000 0.301 241 S C 0.888 175.780 174.600 0.487 0.000 1.083 241 S CA 0.201 58.695 58.200 0.490 0.000 1.025 241 S CB 2.030 65.425 63.200 0.325 0.000 1.056 241 S HN 0.988 nan 8.310 nan 0.000 0.494 242 A N 3.524 126.668 122.820 0.540 0.000 2.218 242 A HA 0.222 4.951 4.320 0.681 0.000 0.209 242 A C 0.444 178.189 177.584 0.268 0.000 1.168 242 A CA -0.311 51.916 52.037 0.316 0.000 0.804 242 A CB -0.053 19.234 19.000 0.478 0.000 0.834 242 A HN 0.802 nan 8.150 nan 0.000 0.482 243 W N 1.471 122.848 121.300 0.128 0.000 2.338 243 W HA 0.386 5.452 4.660 0.678 0.000 0.307 243 W C -0.974 175.583 176.519 0.063 0.000 1.167 243 W CA -0.758 56.636 57.345 0.083 0.000 1.208 243 W CB 0.789 30.306 29.460 0.095 0.000 1.228 243 W HN 0.199 nan 8.180 nan 0.000 0.499 244 N N 4.410 122.887 118.700 -0.371 0.000 2.485 244 N HA 0.027 5.176 4.740 0.681 0.000 0.243 244 N C 0.605 175.872 175.510 -0.404 0.000 0.987 244 N CA 0.064 52.962 53.050 -0.252 0.000 0.940 244 N CB 0.610 38.963 38.487 -0.222 0.000 1.122 244 N HN 0.386 nan 8.380 nan 0.000 0.509 245 D N 1.849 122.233 120.400 -0.026 0.000 2.265 245 D HA -0.116 4.933 4.640 0.681 0.000 0.208 245 D C -0.158 176.215 176.300 0.122 0.000 0.977 245 D CA 1.021 55.134 54.000 0.188 0.000 0.871 245 D CB 0.380 41.301 40.800 0.201 0.000 0.925 245 D HN 0.536 nan 8.370 nan 0.000 0.485 246 N N 0.004 118.694 118.700 -0.016 0.000 2.389 246 N HA 0.082 5.231 4.740 0.681 0.000 0.260 246 N C 0.879 176.343 175.510 -0.076 0.000 1.191 246 N CA -0.025 53.018 53.050 -0.013 0.000 0.885 246 N CB 1.115 39.570 38.487 -0.054 0.000 1.162 246 N HN -0.018 nan 8.380 nan 0.000 0.512 247 G N 0.588 109.274 108.800 -0.190 0.000 3.374 247 G HA2 -0.026 4.343 3.960 0.681 0.000 0.252 247 G HA3 -0.026 4.343 3.960 0.681 0.000 0.252 247 G C 0.562 175.352 174.900 -0.184 0.000 1.326 247 G CA -0.126 44.842 45.100 -0.220 0.000 1.133 247 G HN 0.114 nan 8.290 nan 0.000 0.528 248 K N -0.034 120.295 120.400 -0.118 0.000 2.258 248 K HA 0.090 4.819 4.320 0.681 0.000 0.264 248 K C 1.159 177.722 176.600 -0.063 0.000 1.007 248 K CA -0.193 56.044 56.287 -0.083 0.000 0.941 248 K CB 1.393 33.852 32.500 -0.069 0.000 0.966 248 K HN 0.251 nan 8.250 nan 0.000 0.480 249 E N 1.596 121.767 120.200 -0.048 0.000 2.086 249 E HA -0.283 4.476 4.350 0.681 0.000 0.200 249 E C 1.031 177.605 176.600 -0.044 0.000 1.012 249 E CA 1.538 57.913 56.400 -0.041 0.000 0.812 249 E CB 0.252 29.936 29.700 -0.027 0.000 0.743 249 E HN 0.389 nan 8.360 nan 0.000 0.453 250 Q N -0.926 118.839 119.800 -0.059 0.000 2.444 250 Q HA 0.045 4.794 4.340 0.681 0.000 0.206 250 Q C 1.078 177.049 176.000 -0.048 0.000 0.948 250 Q CA 0.556 56.315 55.803 -0.074 0.000 0.946 250 Q CB 0.420 29.086 28.738 -0.119 0.000 1.027 250 Q HN 0.488 nan 8.270 nan 0.000 0.513 251 M N 0.005 119.600 119.600 -0.009 0.000 2.346 251 M HA 0.140 5.029 4.480 0.681 0.000 0.280 251 M C 0.216 176.562 176.300 0.076 0.000 1.075 251 M CA -0.098 55.243 55.300 0.069 0.000 0.989 251 M CB 1.066 33.711 32.600 0.074 0.000 1.447 251 M HN -0.150 nan 8.290 nan 0.000 0.511 252 V N -3.421 116.510 119.914 0.028 0.000 2.864 252 V HA 0.581 5.110 4.120 0.681 0.000 0.314 252 V C -1.068 175.041 176.094 0.025 0.000 1.073 252 V CA -0.931 61.388 62.300 0.033 0.000 0.956 252 V CB 2.318 34.143 31.823 0.004 0.000 1.023 252 V HN -0.009 nan 8.190 nan 0.000 0.435 253 D N 2.495 122.919 120.400 0.040 0.000 2.411 253 D HA 0.262 5.310 4.640 0.681 0.000 0.225 253 D C 1.388 177.697 176.300 0.015 0.000 1.156 253 D CA 0.568 54.584 54.000 0.025 0.000 0.874 253 D CB 1.517 42.340 40.800 0.038 0.000 1.034 253 D HN 0.886 nan 8.370 nan 0.000 0.502 254 S N 1.618 117.318 115.700 0.001 0.000 2.500 254 S HA -0.171 4.708 4.470 0.681 0.000 0.239 254 S C 1.598 176.194 174.600 -0.007 0.000 0.989 254 S CA 0.926 59.123 58.200 -0.005 0.000 0.951 254 S CB -0.270 62.925 63.200 -0.009 0.000 0.759 254 S HN 0.349 nan 8.310 nan 0.000 0.523 255 S N 0.051 115.748 115.700 -0.006 0.000 2.575 255 S HA 0.300 5.179 4.470 0.681 0.000 0.215 255 S C 0.627 175.218 174.600 -0.014 0.000 0.966 255 S CA -0.446 57.747 58.200 -0.011 0.000 0.911 255 S CB -0.035 63.158 63.200 -0.012 0.000 0.780 255 S HN 0.227 nan 8.310 nan 0.000 0.514 256 K N 2.149 122.546 120.400 -0.005 0.000 3.163 256 K HA 0.318 5.047 4.320 0.681 0.000 0.186 256 K C -2.359 174.243 176.600 0.003 0.000 1.111 256 K CA -1.765 54.519 56.287 -0.005 0.000 0.918 256 K CB 1.253 33.761 32.500 0.013 0.000 1.059 256 K HN 0.245 nan 8.250 nan 0.000 0.558 257 P HA -0.157 nan 4.420 nan 0.000 0.230 257 P C 0.762 178.045 177.300 -0.028 0.000 1.158 257 P CA 1.035 64.120 63.100 -0.025 0.000 0.769 257 P CB 0.445 32.111 31.700 -0.056 0.000 0.807 258 E N -0.273 119.886 120.200 -0.069 0.000 2.447 258 E HA -0.014 4.745 4.350 0.681 0.000 0.195 258 E C 0.707 177.397 176.600 0.150 0.000 1.028 258 E CA -0.254 56.088 56.400 -0.097 0.000 0.876 258 E CB -0.693 28.884 29.700 -0.205 0.000 0.885 258 E HN 0.168 nan 8.360 nan 0.000 0.500 259 L N 2.298 123.580 121.223 0.097 0.000 2.462 259 L HA 0.217 4.966 4.340 0.681 0.000 0.272 259 L C -0.532 176.417 176.870 0.131 0.000 1.166 259 L CA 0.130 55.017 54.840 0.078 0.000 0.880 259 L CB 0.257 42.311 42.059 -0.008 0.000 1.142 259 L HN 0.046 nan 8.230 nan 0.000 0.473 260 L N 5.363 126.674 121.223 0.147 0.000 2.301 260 L HA 0.583 5.332 4.340 0.681 0.000 0.264 260 L C -1.123 175.695 176.870 -0.086 0.000 1.016 260 L CA -0.901 54.015 54.840 0.127 0.000 0.821 260 L CB 1.783 43.928 42.059 0.142 0.000 1.346 260 L HN 0.484 nan 8.230 nan 0.000 0.429 261 Y N -0.635 119.666 120.300 0.003 0.000 2.669 261 Y HA 0.576 5.534 4.550 0.680 0.000 0.335 261 Y C -0.367 175.293 175.900 -0.400 0.000 1.116 261 Y CA -0.999 57.009 58.100 -0.153 0.000 1.081 261 Y CB 1.718 40.120 38.460 -0.096 0.000 1.297 261 Y HN 0.337 nan 8.280 nan 0.000 0.484 262 R N -0.054 120.080 120.500 -0.610 0.000 2.668 262 R HA 0.738 5.487 4.340 0.681 0.000 0.279 262 R C -0.993 175.150 176.300 -0.262 0.000 0.976 262 R CA -0.781 54.927 56.100 -0.653 0.000 0.978 262 R CB 1.990 31.486 30.300 -1.341 0.000 1.133 262 R HN 0.673 nan 8.270 nan 0.000 0.484 263 T N -0.446 114.154 114.554 0.078 0.000 2.956 263 T HA 0.152 4.911 4.350 0.681 0.000 0.312 263 T C -0.455 174.494 174.700 0.415 0.000 1.151 263 T CA -0.741 61.551 62.100 0.320 0.000 1.024 263 T CB 1.336 70.365 68.868 0.268 0.000 1.140 263 T HN 0.470 nan 8.240 nan 0.000 0.473 264 D N 1.965 122.625 120.400 0.434 0.000 2.348 264 D HA 0.106 5.155 4.640 0.681 0.000 0.211 264 D C 0.130 176.567 176.300 0.229 0.000 0.998 264 D CA 0.462 54.636 54.000 0.289 0.000 0.873 264 D CB 0.157 41.102 40.800 0.241 0.000 0.925 264 D HN 0.461 nan 8.370 nan 0.000 0.524 265 F N 1.601 121.638 119.950 0.144 0.000 2.390 265 F HA 0.197 5.132 4.527 0.680 0.000 0.361 265 F C -0.190 175.739 175.800 0.215 0.000 1.124 265 F CA -1.215 56.857 58.000 0.121 0.000 1.149 265 F CB 0.376 39.422 39.000 0.075 0.000 1.160 265 F HN -0.288 nan 8.300 nan 0.000 0.501 266 F N 10.221 130.080 119.950 -0.152 0.000 2.538 266 F HA 0.264 5.199 4.527 0.681 0.000 0.382 266 F C -1.904 173.858 175.800 -0.064 0.000 1.069 266 F CA -2.401 55.566 58.000 -0.055 0.000 1.138 266 F CB 0.485 39.413 39.000 -0.121 0.000 1.068 266 F HN 0.383 nan 8.300 nan 0.000 0.556 267 P HA 0.181 nan 4.420 nan 0.000 0.226 267 P C 0.952 177.858 177.300 -0.658 0.000 1.161 267 P CA 1.185 64.161 63.100 -0.205 0.000 0.804 267 P CB 0.053 31.874 31.700 0.202 0.000 0.829 268 G N 0.815 108.808 108.800 -1.345 0.000 2.566 268 G HA2 -0.322 4.047 3.960 0.681 0.000 0.280 268 G HA3 -0.322 4.047 3.960 0.681 0.000 0.280 268 G C -0.316 174.482 174.900 -0.170 0.000 1.225 268 G CA -0.065 44.410 45.100 -1.042 0.000 0.966 268 G HN 0.335 nan 8.290 nan 0.000 0.560 269 L N -0.305 120.922 121.223 0.006 0.000 3.895 269 L HA 0.032 4.780 4.340 0.681 0.000 0.511 269 L C 1.251 178.312 176.870 0.317 0.000 1.222 269 L CA 1.097 55.951 54.840 0.023 0.000 0.739 269 L CB -1.826 39.884 42.059 -0.581 0.000 1.425 269 L HN 2.827 nan 8.230 nan 0.000 0.817 270 G N 0.330 109.416 108.800 0.477 0.000 2.963 270 G HA2 -0.072 4.296 3.960 0.681 0.000 0.262 270 G HA3 -0.072 4.296 3.960 0.681 0.000 0.262 270 G C -0.711 174.553 174.900 0.607 0.000 1.043 270 G CA -0.248 45.155 45.100 0.506 0.000 1.223 270 G HN 0.940 nan 8.290 nan 0.000 0.574 271 W N 1.931 123.326 121.300 0.158 0.000 3.032 271 W HA 0.764 5.834 4.660 0.684 0.000 0.335 271 W C -1.476 175.024 176.519 -0.031 0.000 1.154 271 W CA -2.534 54.906 57.345 0.159 0.000 1.204 271 W CB 1.273 30.868 29.460 0.224 0.000 1.416 271 W HN 0.661 nan 8.180 nan 0.000 0.521 272 L N 5.438 126.721 121.223 0.101 0.000 2.295 272 L HA 0.720 5.469 4.340 0.681 0.000 0.285 272 L C -0.531 176.408 176.870 0.116 0.000 1.035 272 L CA -0.733 54.051 54.840 -0.093 0.000 0.806 272 L CB 1.171 43.236 42.059 0.011 0.000 1.214 272 L HN 0.508 nan 8.230 nan 0.000 0.426 273 L N 3.003 124.227 121.223 0.002 0.000 2.393 273 L HA 0.688 5.437 4.340 0.681 0.000 0.260 273 L C -1.498 175.447 176.870 0.125 0.000 1.002 273 L CA -0.967 53.943 54.840 0.116 0.000 0.818 273 L CB 1.871 44.002 42.059 0.121 0.000 1.369 273 L HN 0.525 nan 8.230 nan 0.000 0.412 274 L N 1.700 122.983 121.223 0.100 0.000 2.379 274 L HA 0.529 5.278 4.340 0.681 0.000 0.269 274 L C 1.572 178.319 176.870 -0.206 0.000 1.084 274 L CA -0.266 54.613 54.840 0.066 0.000 0.802 274 L CB 1.702 43.805 42.059 0.073 0.000 1.175 274 L HN 0.994 nan 8.230 nan 0.000 0.448 275 A N 1.097 123.734 122.820 -0.305 0.000 1.978 275 A HA -0.180 4.548 4.320 0.681 0.000 0.220 275 A C 1.930 179.301 177.584 -0.355 0.000 1.170 275 A CA 1.507 53.071 52.037 -0.787 0.000 0.636 275 A CB -0.396 18.470 19.000 -0.223 0.000 0.810 275 A HN 0.900 nan 8.150 nan 0.000 0.448 276 E N -0.693 119.429 120.200 -0.130 0.000 2.118 276 E HA -0.179 4.579 4.350 0.681 0.000 0.195 276 E C 1.840 178.429 176.600 -0.019 0.000 0.992 276 E CA 1.235 57.610 56.400 -0.043 0.000 0.804 276 E CB -0.304 29.401 29.700 0.008 0.000 0.741 276 E HN 0.556 nan 8.360 nan 0.000 0.458 277 L N -0.238 120.986 121.223 0.001 0.000 2.109 277 L HA -0.048 4.701 4.340 0.681 0.000 0.207 277 L C 1.915 178.846 176.870 0.103 0.000 1.086 277 L CA 1.568 56.466 54.840 0.097 0.000 0.760 277 L CB -0.488 41.668 42.059 0.162 0.000 0.910 277 L HN 0.360 nan 8.230 nan 0.000 0.437 278 W N 0.219 121.366 121.300 -0.254 0.000 2.374 278 W HA -0.222 4.851 4.660 0.687 0.000 0.288 278 W C 2.044 178.495 176.519 -0.113 0.000 1.218 278 W CA 1.248 58.446 57.345 -0.245 0.000 1.245 278 W CB 0.030 29.120 29.460 -0.617 0.000 1.126 278 W HN 0.365 nan 8.180 nan 0.000 0.545 279 A N 0.359 123.092 122.820 -0.146 0.000 1.972 279 A HA -0.267 4.461 4.320 0.681 0.000 0.219 279 A C 1.887 179.397 177.584 -0.124 0.000 1.169 279 A CA 1.929 53.883 52.037 -0.138 0.000 0.635 279 A CB -0.860 18.115 19.000 -0.043 0.000 0.810 279 A HN 0.529 nan 8.150 nan 0.000 0.446 280 E N -0.300 119.866 120.200 -0.057 0.000 2.076 280 E HA -0.045 4.714 4.350 0.681 0.000 0.190 280 E C 1.822 178.443 176.600 0.037 0.000 0.979 280 E CA 0.709 57.115 56.400 0.009 0.000 0.807 280 E CB -0.110 29.633 29.700 0.072 0.000 0.761 280 E HN 0.624 nan 8.360 nan 0.000 0.454 281 L N 0.452 121.697 121.223 0.037 0.000 2.209 281 L HA 0.021 4.769 4.340 0.681 0.000 0.207 281 L C 2.588 179.472 176.870 0.023 0.000 1.094 281 L CA 0.666 55.643 54.840 0.227 0.000 0.790 281 L CB -0.350 42.017 42.059 0.514 0.000 0.932 281 L HN 0.199 nan 8.230 nan 0.000 0.447 282 E N 1.131 120.949 120.200 -0.636 0.000 2.097 282 E HA -0.223 4.536 4.350 0.681 0.000 0.196 282 E C -0.581 175.901 176.600 -0.197 0.000 1.000 282 E CA 1.506 57.439 56.400 -0.778 0.000 0.804 282 E CB -0.529 28.453 29.700 -1.197 0.000 0.740 282 E HN 0.324 nan 8.360 nan 0.000 0.454 283 P HA -0.162 nan 4.420 nan 0.000 0.222 283 P C 0.246 177.590 177.300 0.073 0.000 1.147 283 P CA 1.628 64.727 63.100 -0.001 0.000 0.790 283 P CB -0.023 31.678 31.700 0.001 0.000 0.780 284 K N -3.107 117.382 120.400 0.148 0.000 2.506 284 K HA 0.063 4.792 4.320 0.681 0.000 0.204 284 K C 0.056 176.729 176.600 0.122 0.000 1.045 284 K CA -0.518 55.895 56.287 0.211 0.000 1.074 284 K CB -0.250 32.454 32.500 0.340 0.000 0.842 284 K HN 0.017 nan 8.250 nan 0.000 0.514 285 W N 5.335 126.517 121.300 -0.197 0.000 2.343 285 W HA 0.025 5.094 4.660 0.681 0.000 0.337 285 W C -2.022 174.154 176.519 -0.572 0.000 1.320 285 W CA -0.823 56.228 57.345 -0.491 0.000 1.290 285 W CB 0.575 29.912 29.460 -0.205 0.000 1.206 285 W HN 0.128 nan 8.180 nan 0.000 0.565 286 P HA 0.091 nan 4.420 nan 0.000 0.276 286 P C -0.029 176.932 177.300 -0.566 0.000 1.261 286 P CA 0.118 62.624 63.100 -0.990 0.000 0.800 286 P CB 1.080 31.958 31.700 -1.370 0.000 1.066 287 K N -0.287 119.881 120.400 -0.386 0.000 2.296 287 K HA 0.274 5.003 4.320 0.681 0.000 0.200 287 K C 0.828 177.056 176.600 -0.620 0.000 1.048 287 K CA 0.716 56.807 56.287 -0.328 0.000 0.966 287 K CB 0.115 32.482 32.500 -0.223 0.000 0.754 287 K HN 0.583 nan 8.250 nan 0.000 0.466 288 A N -0.260 122.168 122.820 -0.654 0.000 2.601 288 A HA 0.517 5.246 4.320 0.681 0.000 0.291 288 A C -1.061 176.221 177.584 -0.502 0.000 1.075 288 A CA -0.934 50.636 52.037 -0.777 0.000 0.671 288 A CB 0.271 18.436 19.000 -1.392 0.000 1.277 288 A HN 0.237 nan 8.150 nan 0.000 0.417 289 F N 0.404 120.210 119.950 -0.240 0.000 2.969 289 F HA -0.240 4.696 4.527 0.682 0.000 0.273 289 F C 1.474 177.076 175.800 -0.330 0.000 0.986 289 F CA 1.374 59.188 58.000 -0.309 0.000 0.926 289 F CB -1.394 37.369 39.000 -0.395 0.000 0.887 289 F HN 0.883 nan 8.300 nan 0.000 0.816 290 W N 1.652 122.802 121.300 -0.250 0.000 2.342 290 W HA -0.200 4.868 4.660 0.681 0.000 0.297 290 W C 1.651 178.112 176.519 -0.097 0.000 1.213 290 W CA 1.698 58.809 57.345 -0.389 0.000 1.251 290 W CB -0.771 28.351 29.460 -0.562 0.000 1.136 290 W HN 0.466 nan 8.180 nan 0.000 0.526 291 D N 0.619 120.227 120.400 -1.320 0.000 2.149 291 D HA -0.220 4.829 4.640 0.681 0.000 0.201 291 D C 1.291 177.353 176.300 -0.396 0.000 0.972 291 D CA 1.501 54.856 54.000 -1.074 0.000 0.835 291 D CB -1.108 38.911 40.800 -1.302 0.000 0.966 291 D HN 0.015 nan 8.370 nan 0.000 0.476 292 D N -0.363 119.855 120.400 -0.303 0.000 2.224 292 D HA -0.064 4.984 4.640 0.681 0.000 0.205 292 D C 1.593 177.836 176.300 -0.094 0.000 0.965 292 D CA 0.377 54.260 54.000 -0.195 0.000 0.852 292 D CB -0.510 40.172 40.800 -0.197 0.000 0.947 292 D HN 0.387 nan 8.370 nan 0.000 0.494 293 W N 0.852 122.006 121.300 -0.243 0.000 2.388 293 W HA -0.053 5.016 4.660 0.680 0.000 0.294 293 W C 2.040 178.472 176.519 -0.145 0.000 1.212 293 W CA 1.018 58.249 57.345 -0.190 0.000 1.271 293 W CB -0.231 29.094 29.460 -0.225 0.000 1.126 293 W HN -0.160 nan 8.180 nan 0.000 0.535 294 M N 0.202 119.770 119.600 -0.054 0.000 2.374 294 M HA -0.100 4.788 4.480 0.681 0.000 0.264 294 M C 1.862 178.086 176.300 -0.126 0.000 1.067 294 M CA 1.410 56.592 55.300 -0.198 0.000 1.103 294 M CB -0.271 32.124 32.600 -0.341 0.000 1.402 294 M HN -0.084 nan 8.290 nan 0.000 0.444 295 R N -0.388 120.007 120.500 -0.176 0.000 2.276 295 R HA 0.066 4.814 4.340 0.681 0.000 0.203 295 R C 0.276 176.436 176.300 -0.234 0.000 1.017 295 R CA 0.211 56.190 56.100 -0.202 0.000 1.010 295 R CB 0.022 30.135 30.300 -0.312 0.000 0.900 295 R HN 0.326 nan 8.270 nan 0.000 0.469 296 R N 1.199 121.540 120.500 -0.264 0.000 2.641 296 R HA 0.039 4.788 4.340 0.681 0.000 0.269 296 R C -1.534 174.598 176.300 -0.280 0.000 1.074 296 R CA -1.358 54.586 56.100 -0.259 0.000 1.133 296 R CB 0.242 30.373 30.300 -0.282 0.000 1.029 296 R HN -0.033 nan 8.270 nan 0.000 0.488 297 P HA -0.143 nan 4.420 nan 0.000 0.220 297 P C 0.144 177.299 177.300 -0.242 0.000 1.148 297 P CA 1.260 64.228 63.100 -0.219 0.000 0.803 297 P CB 0.338 31.949 31.700 -0.148 0.000 0.782 298 E N -0.279 119.779 120.200 -0.237 0.000 2.204 298 E HA -0.178 4.581 4.350 0.681 0.000 0.195 298 E C 2.119 178.546 176.600 -0.288 0.000 0.990 298 E CA 1.297 57.563 56.400 -0.223 0.000 0.821 298 E CB -0.459 29.122 29.700 -0.197 0.000 0.750 298 E HN 0.284 nan 8.360 nan 0.000 0.477 299 Q N -0.830 118.727 119.800 -0.406 0.000 2.287 299 Q HA 0.194 4.943 4.340 0.681 0.000 0.201 299 Q C 2.021 177.766 176.000 -0.426 0.000 0.946 299 Q CA 0.790 56.341 55.803 -0.420 0.000 0.868 299 Q CB -0.027 28.313 28.738 -0.664 0.000 0.967 299 Q HN 0.069 nan 8.270 nan 0.000 0.516 300 R N 1.144 121.280 120.500 -0.607 0.000 2.081 300 R HA -0.073 4.676 4.340 0.681 0.000 0.235 300 R C -0.065 175.737 176.300 -0.829 0.000 1.131 300 R CA 1.108 56.520 56.100 -1.146 0.000 0.960 300 R CB 0.096 29.944 30.300 -0.754 0.000 0.856 300 R HN 0.052 nan 8.270 nan 0.000 0.436 301 K N -1.445 118.679 120.400 -0.460 0.000 3.077 301 K HA -0.194 4.535 4.320 0.681 0.000 0.264 301 K C 0.409 176.847 176.600 -0.270 0.000 1.008 301 K CA 0.326 56.432 56.287 -0.301 0.000 0.740 301 K CB -1.851 30.502 32.500 -0.245 0.000 1.273 301 K HN 0.700 nan 8.250 nan 0.000 0.477 302 G N -0.160 108.483 108.800 -0.261 0.000 2.189 302 G HA2 -0.387 3.982 3.960 0.681 0.000 0.267 302 G HA3 -0.387 3.982 3.960 0.681 0.000 0.267 302 G C 0.156 174.954 174.900 -0.171 0.000 0.975 302 G CA 0.814 45.824 45.100 -0.151 0.000 0.644 302 G HN 0.436 nan 8.290 nan 0.000 0.537 303 R N 0.310 120.586 120.500 -0.373 0.000 2.582 303 R HA 0.659 5.408 4.340 0.681 0.000 0.271 303 R C 0.620 176.785 176.300 -0.226 0.000 1.078 303 R CA 0.339 56.240 56.100 -0.333 0.000 1.127 303 R CB 0.858 30.857 30.300 -0.502 0.000 1.038 303 R HN 0.490 nan 8.270 nan 0.000 0.500 304 A N 1.091 123.951 122.820 0.067 0.000 2.309 304 A HA 0.655 5.384 4.320 0.681 0.000 0.317 304 A C -0.855 176.970 177.584 0.400 0.000 1.134 304 A CA -0.627 51.561 52.037 0.252 0.000 0.866 304 A CB 1.219 20.386 19.000 0.279 0.000 1.329 304 A HN 0.737 nan 8.150 nan 0.000 0.477 305 c N -0.716 118.104 118.600 0.367 0.000 2.667 305 c HA 0.684 5.663 4.570 0.681 0.000 0.323 305 c C 0.083 174.267 174.090 0.157 0.000 1.214 305 c CA -0.554 55.973 56.329 0.329 0.000 1.721 305 c CB 1.399 44.138 42.510 0.381 0.000 2.275 305 c HN 0.638 nan 8.230 nan 0.000 0.491 306 V N 2.813 122.793 119.914 0.110 0.000 2.509 306 V HA 0.665 5.194 4.120 0.681 0.000 0.284 306 V C -0.011 176.168 176.094 0.141 0.000 1.047 306 V CA -0.085 62.231 62.300 0.027 0.000 0.952 306 V CB 1.369 33.161 31.823 -0.052 0.000 0.988 306 V HN 1.033 nan 8.190 nan 0.000 0.469 307 R N 5.761 126.351 120.500 0.149 0.000 2.740 307 R HA 0.768 5.517 4.340 0.681 0.000 0.273 307 R C -3.179 173.230 176.300 0.182 0.000 0.998 307 R CA -1.816 54.397 56.100 0.187 0.000 0.900 307 R CB 1.798 32.204 30.300 0.176 0.000 1.223 307 R HN 0.412 nan 8.270 nan 0.000 0.466 308 P HA 0.220 nan 4.420 nan 0.000 0.285 308 P C -0.550 176.837 177.300 0.145 0.000 1.280 308 P CA -0.505 62.633 63.100 0.065 0.000 0.862 308 P CB 1.987 33.555 31.700 -0.220 0.000 1.153 309 E N 1.276 121.621 120.200 0.242 0.000 2.072 309 E HA -0.042 4.717 4.350 0.681 0.000 0.191 309 E C 0.189 176.825 176.600 0.060 0.000 0.985 309 E CA 1.387 57.937 56.400 0.250 0.000 0.801 309 E CB -0.333 29.538 29.700 0.285 0.000 0.750 309 E HN 0.430 nan 8.360 nan 0.000 0.452 310 I N 0.920 121.494 120.570 0.008 0.000 2.465 310 I HA 0.247 4.826 4.170 0.681 0.000 0.291 310 I C -0.295 175.750 176.117 -0.120 0.000 1.014 310 I CA -0.954 60.312 61.300 -0.058 0.000 1.093 310 I CB 2.104 40.082 38.000 -0.037 0.000 1.267 310 I HN -0.120 nan 8.210 nan 0.000 0.431 311 S N 4.146 119.741 115.700 -0.175 0.000 2.579 311 S HA 0.199 5.077 4.470 0.681 0.000 0.275 311 S C 0.853 175.388 174.600 -0.108 0.000 1.345 311 S CA -0.449 57.639 58.200 -0.186 0.000 1.031 311 S CB 0.861 63.861 63.200 -0.333 0.000 0.892 311 S HN 0.476 nan 8.310 nan 0.000 0.529 312 R N 0.918 121.375 120.500 -0.071 0.000 2.427 312 R HA 0.200 4.949 4.340 0.681 0.000 0.262 312 R C 0.147 176.574 176.300 0.213 0.000 0.943 312 R CA 0.091 56.199 56.100 0.013 0.000 1.081 312 R CB 0.043 30.262 30.300 -0.135 0.000 1.166 312 R HN 0.843 nan 8.270 nan 0.000 0.534 313 T N -2.419 112.273 114.554 0.231 0.000 2.923 313 T HA 0.648 5.407 4.350 0.681 0.000 0.311 313 T C -0.376 174.520 174.700 0.327 0.000 1.183 313 T CA -1.130 61.154 62.100 0.306 0.000 1.020 313 T CB 1.969 71.093 68.868 0.427 0.000 1.165 313 T HN 0.030 nan 8.240 nan 0.000 0.482 314 M N -0.298 119.489 119.600 0.312 0.000 2.727 314 M HA 0.860 5.749 4.480 0.681 0.000 0.300 314 M C -0.421 176.094 176.300 0.358 0.000 1.246 314 M CA -0.667 54.847 55.300 0.358 0.000 0.835 314 M CB 1.844 34.562 32.600 0.195 0.000 1.755 314 M HN 0.618 nan 8.290 nan 0.000 0.473 315 T N 0.772 115.536 114.554 0.351 0.000 2.856 315 T HA 0.733 5.492 4.350 0.681 0.000 0.283 315 T C -0.646 174.245 174.700 0.318 0.000 1.008 315 T CA -0.614 61.596 62.100 0.183 0.000 0.997 315 T CB 0.573 69.529 68.868 0.147 0.000 0.992 315 T HN 0.716 nan 8.240 nan 0.000 0.454 316 F N 1.201 121.298 119.950 0.244 0.000 2.746 316 F HA 0.522 5.455 4.527 0.677 0.000 0.320 316 F C 1.124 176.932 175.800 0.012 0.000 1.097 316 F CA -0.907 57.215 58.000 0.204 0.000 1.195 316 F CB -0.192 38.869 39.000 0.102 0.000 1.056 316 F HN 0.584 nan 8.300 nan 0.000 0.562 317 G N 2.111 110.726 108.800 -0.309 0.000 3.101 317 G HA2 0.125 4.493 3.960 0.681 0.000 0.272 317 G HA3 0.125 4.493 3.960 0.681 0.000 0.272 317 G C 1.057 175.463 174.900 -0.823 0.000 0.801 317 G CA -0.352 44.503 45.100 -0.409 0.000 1.978 317 G HN 0.422 nan 8.290 nan 0.000 0.591 318 R N 0.839 120.740 120.500 -0.998 0.000 2.073 318 R HA -0.079 4.669 4.340 0.681 0.000 0.234 318 R C 1.200 177.179 176.300 -0.535 0.000 1.134 318 R CA 1.107 56.463 56.100 -1.240 0.000 0.952 318 R CB 0.027 30.006 30.300 -0.536 0.000 0.850 318 R HN 0.256 nan 8.270 nan 0.000 0.433 319 K N 0.417 120.642 120.400 -0.292 0.000 2.276 319 K HA 0.314 5.042 4.320 0.681 0.000 0.285 319 K C -0.599 175.916 176.600 -0.141 0.000 1.062 319 K CA 0.188 56.386 56.287 -0.147 0.000 0.918 319 K CB 1.377 33.827 32.500 -0.084 0.000 1.055 319 K HN 0.327 nan 8.250 nan 0.000 0.477 320 G N 1.277 110.017 108.800 -0.100 0.000 2.896 320 G HA2 0.178 4.547 3.960 0.681 0.000 0.247 320 G HA3 0.178 4.547 3.960 0.681 0.000 0.247 320 G C -0.147 174.706 174.900 -0.078 0.000 1.187 320 G CA -0.303 44.743 45.100 -0.090 0.000 0.837 320 G HN 0.272 nan 8.290 nan 0.000 0.559 321 V N 0.983 120.833 119.914 -0.107 0.000 2.323 321 V HA 0.049 4.578 4.120 0.681 0.000 0.244 321 V C 1.925 177.904 176.094 -0.192 0.000 1.041 321 V CA 1.979 64.166 62.300 -0.189 0.000 1.025 321 V CB -0.272 31.346 31.823 -0.342 0.000 0.656 321 V HN 0.790 nan 8.190 nan 0.000 0.451 322 S N -0.568 115.071 115.700 -0.102 0.000 2.617 322 S HA 0.248 5.127 4.470 0.681 0.000 0.269 322 S C 0.065 174.662 174.600 -0.005 0.000 1.292 322 S CA -0.667 57.523 58.200 -0.016 0.000 1.010 322 S CB 0.566 63.887 63.200 0.200 0.000 0.944 322 S HN 0.476 nan 8.310 nan 0.000 0.536 323 H N 0.420 119.600 119.070 0.183 0.000 2.730 323 H HA 0.262 5.227 4.556 0.681 0.000 0.376 323 H C 1.565 176.995 175.328 0.169 0.000 1.299 323 H CA 0.315 56.449 56.048 0.143 0.000 1.447 323 H CB 0.068 29.917 29.762 0.146 0.000 1.493 323 H HN 0.905 nan 8.280 nan 0.000 0.619 324 G N -0.237 108.732 108.800 0.282 0.000 3.141 324 G HA2 -0.093 4.276 3.960 0.681 0.000 0.218 324 G HA3 -0.093 4.276 3.960 0.681 0.000 0.218 324 G C 1.281 176.370 174.900 0.315 0.000 1.170 324 G CA -0.042 45.217 45.100 0.265 0.000 0.769 324 G HN 0.597 nan 8.290 nan 0.000 0.546 325 Q N -0.381 119.600 119.800 0.301 0.000 2.050 325 Q HA -0.172 4.577 4.340 0.681 0.000 0.202 325 Q C 2.015 178.216 176.000 0.336 0.000 0.980 325 Q CA 1.210 57.182 55.803 0.281 0.000 0.840 325 Q CB -0.255 28.629 28.738 0.243 0.000 0.898 325 Q HN 0.392 nan 8.270 nan 0.000 0.424 326 F N 0.437 120.518 119.950 0.219 0.000 2.126 326 F HA -0.227 4.708 4.527 0.681 0.000 0.299 326 F C 1.830 177.778 175.800 0.246 0.000 1.096 326 F CA 1.519 59.651 58.000 0.220 0.000 1.255 326 F CB -0.633 38.489 39.000 0.203 0.000 0.997 326 F HN 0.228 nan 8.300 nan 0.000 0.479 327 F N 0.917 120.917 119.950 0.083 0.000 2.146 327 F HA -0.158 4.777 4.527 0.680 0.000 0.298 327 F C 2.209 177.970 175.800 -0.065 0.000 1.096 327 F CA 1.960 59.929 58.000 -0.051 0.000 1.275 327 F CB -0.598 38.413 39.000 0.018 0.000 1.008 327 F HN -0.130 nan 8.300 nan 0.000 0.480 328 D N -0.113 120.395 120.400 0.179 0.000 2.178 328 D HA -0.147 4.902 4.640 0.681 0.000 0.202 328 D C 1.998 178.335 176.300 0.062 0.000 0.974 328 D CA 1.282 55.334 54.000 0.087 0.000 0.841 328 D CB -0.214 40.713 40.800 0.212 0.000 0.953 328 D HN 0.523 nan 8.370 nan 0.000 0.478 329 Q N -1.652 118.227 119.800 0.133 0.000 2.396 329 Q HA 0.013 4.762 4.340 0.681 0.000 0.209 329 Q C 1.127 177.297 176.000 0.284 0.000 0.906 329 Q CA 0.476 56.425 55.803 0.243 0.000 0.927 329 Q CB 0.845 29.701 28.738 0.196 0.000 1.069 329 Q HN 0.330 nan 8.270 nan 0.000 0.523 330 H N -0.471 118.568 119.070 -0.052 0.000 2.010 330 H HA 0.190 5.155 4.556 0.682 0.000 0.175 330 H C 1.626 176.830 175.328 -0.207 0.000 0.966 330 H CA 0.118 56.098 56.048 -0.113 0.000 1.080 330 H CB -0.215 29.357 29.762 -0.317 0.000 1.072 330 H HN -0.039 nan 8.280 nan 0.000 0.373 331 L N 1.558 122.385 121.223 -0.661 0.000 2.013 331 L HA -0.219 4.530 4.340 0.681 0.000 0.212 331 L C 2.359 178.906 176.870 -0.538 0.000 1.073 331 L CA 2.282 56.819 54.840 -0.504 0.000 0.753 331 L CB -0.608 41.252 42.059 -0.332 0.000 0.890 331 L HN 0.433 nan 8.230 nan 0.000 0.432 332 K N -0.171 119.599 120.400 -1.050 0.000 2.442 332 K HA -0.154 4.575 4.320 0.681 0.000 0.198 332 K C 1.453 177.604 176.600 -0.748 0.000 1.044 332 K CA 1.506 57.152 56.287 -1.068 0.000 0.948 332 K CB -0.328 31.285 32.500 -1.480 0.000 0.762 332 K HN 0.236 nan 8.250 nan 0.000 0.472 333 F N 0.710 120.449 119.950 -0.351 0.000 2.727 333 F HA 0.244 5.181 4.527 0.684 0.000 0.302 333 F C 0.297 175.939 175.800 -0.263 0.000 1.097 333 F CA -0.998 56.851 58.000 -0.251 0.000 1.330 333 F CB 0.260 39.131 39.000 -0.216 0.000 1.084 333 F HN -0.111 nan 8.300 nan 0.000 0.578 334 I N 1.834 122.272 120.570 -0.220 0.000 2.517 334 I HA -0.044 4.535 4.170 0.681 0.000 0.285 334 I C 0.588 176.564 176.117 -0.234 0.000 1.106 334 I CA -0.354 60.734 61.300 -0.353 0.000 1.402 334 I CB 0.219 37.745 38.000 -0.789 0.000 1.399 334 I HN -0.032 nan 8.210 nan 0.000 0.535 335 K N 6.620 126.911 120.400 -0.182 0.000 2.276 335 K HA 0.257 4.985 4.320 0.681 0.000 0.283 335 K C -0.717 175.823 176.600 -0.100 0.000 1.044 335 K CA -0.738 55.488 56.287 -0.102 0.000 0.944 335 K CB 0.673 33.132 32.500 -0.069 0.000 1.012 335 K HN 0.413 nan 8.250 nan 0.000 0.472 336 L N 4.392 125.592 121.223 -0.038 0.000 2.331 336 L HA 0.166 4.915 4.340 0.681 0.000 0.278 336 L C -0.211 176.653 176.870 -0.009 0.000 1.106 336 L CA 0.103 54.938 54.840 -0.008 0.000 0.824 336 L CB 0.558 42.646 42.059 0.049 0.000 1.142 336 L HN 0.716 nan 8.230 nan 0.000 0.443 337 N N 2.910 121.597 118.700 -0.021 0.000 2.492 337 N HA 0.049 5.197 4.740 0.681 0.000 0.262 337 N C 0.162 175.673 175.510 0.002 0.000 1.202 337 N CA 0.430 53.468 53.050 -0.021 0.000 0.926 337 N CB 0.695 39.157 38.487 -0.041 0.000 1.078 337 N HN 0.564 nan 8.380 nan 0.000 0.454 338 Q N 1.019 120.825 119.800 0.011 0.000 2.164 338 Q HA 0.049 4.798 4.340 0.681 0.000 0.226 338 Q C -0.620 175.407 176.000 0.046 0.000 0.813 338 Q CA 0.075 55.899 55.803 0.035 0.000 0.978 338 Q CB 0.335 29.100 28.738 0.046 0.000 1.149 338 Q HN 0.759 nan 8.270 nan 0.000 0.489 339 Q N 0.589 120.404 119.800 0.026 0.000 2.360 339 Q HA 0.233 4.982 4.340 0.681 0.000 0.254 339 Q C -1.075 174.949 176.000 0.040 0.000 0.975 339 Q CA -0.436 55.391 55.803 0.040 0.000 0.912 339 Q CB 0.449 29.192 28.738 0.009 0.000 1.212 339 Q HN -0.004 nan 8.270 nan 0.000 0.452 340 F N 4.588 124.518 119.950 -0.033 0.000 2.571 340 F HA 0.186 5.120 4.527 0.677 0.000 0.384 340 F C -0.930 174.822 175.800 -0.080 0.000 1.058 340 F CA 0.087 58.066 58.000 -0.036 0.000 1.200 340 F CB 0.542 39.533 39.000 -0.015 0.000 1.077 340 F HN 0.305 nan 8.300 nan 0.000 0.558 341 V N 8.916 128.460 119.914 -0.616 0.000 2.417 341 V HA 0.310 4.839 4.120 0.681 0.000 0.291 341 V C -1.927 173.713 176.094 -0.756 0.000 1.024 341 V CA -1.551 60.370 62.300 -0.632 0.000 0.861 341 V CB 1.727 32.962 31.823 -0.981 0.000 0.985 341 V HN 0.612 nan 8.190 nan 0.000 0.436 342 P HA 0.195 nan 4.420 nan 0.000 0.231 342 P C 0.723 177.989 177.300 -0.057 0.000 1.811 342 P CA -0.184 62.914 63.100 -0.003 0.000 1.051 342 P CB -0.050 31.753 31.700 0.172 0.000 1.951 343 F N 1.047 120.980 119.950 -0.028 0.000 2.154 343 F HA -0.218 4.716 4.527 0.679 0.000 0.301 343 F C 2.547 178.378 175.800 0.051 0.000 1.087 343 F CA 2.243 60.253 58.000 0.017 0.000 1.274 343 F CB -1.362 37.648 39.000 0.017 0.000 1.009 343 F HN 0.187 nan 8.300 nan 0.000 0.485 344 T N -2.517 112.187 114.554 0.251 0.000 3.051 344 T HA -0.159 4.600 4.350 0.681 0.000 0.269 344 T C 1.369 176.153 174.700 0.140 0.000 1.127 344 T CA 0.997 63.209 62.100 0.186 0.000 1.107 344 T CB -0.295 68.684 68.868 0.185 0.000 0.898 344 T HN 0.428 nan 8.240 nan 0.000 0.517 345 Q N 0.096 119.970 119.800 0.122 0.000 2.282 345 Q HA 0.394 5.143 4.340 0.681 0.000 0.206 345 Q C 0.192 176.237 176.000 0.076 0.000 0.878 345 Q CA -0.105 55.751 55.803 0.089 0.000 0.944 345 Q CB 0.382 29.165 28.738 0.076 0.000 1.100 345 Q HN 0.533 nan 8.270 nan 0.000 0.509 346 L N 0.484 121.764 121.223 0.095 0.000 2.387 346 L HA 0.341 5.090 4.340 0.681 0.000 0.266 346 L C 0.080 177.026 176.870 0.126 0.000 1.059 346 L CA -0.884 54.016 54.840 0.100 0.000 0.801 346 L CB 0.724 42.851 42.059 0.112 0.000 1.223 346 L HN -0.084 nan 8.230 nan 0.000 0.456 347 D N 1.849 122.329 120.400 0.133 0.000 2.411 347 D HA 0.211 5.259 4.640 0.681 0.000 0.225 347 D C 0.262 176.700 176.300 0.231 0.000 1.156 347 D CA -0.079 54.008 54.000 0.144 0.000 0.874 347 D CB 0.898 41.771 40.800 0.121 0.000 1.034 347 D HN 0.379 nan 8.370 nan 0.000 0.502 348 L N 2.910 124.227 121.223 0.156 0.000 2.685 348 L HA 0.024 4.772 4.340 0.681 0.000 0.233 348 L C 2.130 178.957 176.870 -0.071 0.000 1.173 348 L CA -0.117 54.753 54.840 0.051 0.000 0.961 348 L CB -0.177 41.866 42.059 -0.027 0.000 1.217 348 L HN 0.294 nan 8.230 nan 0.000 0.478 349 S N -0.358 115.385 115.700 0.071 0.000 2.442 349 S HA -0.249 4.630 4.470 0.681 0.000 0.236 349 S C 1.928 176.573 174.600 0.076 0.000 1.007 349 S CA 0.905 59.135 58.200 0.051 0.000 0.965 349 S CB -0.664 62.586 63.200 0.084 0.000 0.773 349 S HN 0.685 nan 8.310 nan 0.000 0.504 350 Y N 0.956 121.296 120.300 0.067 0.000 2.569 350 Y HA 0.272 5.231 4.550 0.681 0.000 0.293 350 Y C 1.628 177.628 175.900 0.168 0.000 1.144 350 Y CA 0.266 58.427 58.100 0.102 0.000 1.321 350 Y CB -0.599 37.914 38.460 0.088 0.000 0.982 350 Y HN 0.209 nan 8.280 nan 0.000 0.558 351 L N 0.649 121.650 121.223 -0.369 0.000 2.509 351 L HA 0.042 4.790 4.340 0.681 0.000 0.222 351 L C 0.712 177.481 176.870 -0.167 0.000 1.123 351 L CA 0.082 54.707 54.840 -0.358 0.000 0.856 351 L CB -0.323 41.413 42.059 -0.538 0.000 0.985 351 L HN 0.259 nan 8.230 nan 0.000 0.456 352 Q N 0.457 120.223 119.800 -0.056 0.000 2.330 352 Q HA -0.111 4.638 4.340 0.681 0.000 0.279 352 Q C 0.827 176.865 176.000 0.064 0.000 1.024 352 Q CA 0.088 55.889 55.803 -0.005 0.000 0.900 352 Q CB 0.710 29.462 28.738 0.022 0.000 1.221 352 Q HN 0.195 nan 8.270 nan 0.000 0.396 353 Q N 2.254 122.092 119.800 0.062 0.000 2.096 353 Q HA -0.288 4.461 4.340 0.681 0.000 0.208 353 Q C 1.765 177.866 176.000 0.168 0.000 0.993 353 Q CA 2.058 57.940 55.803 0.131 0.000 0.862 353 Q CB 0.125 28.933 28.738 0.115 0.000 0.915 353 Q HN 0.763 nan 8.270 nan 0.000 0.416 354 E N -0.414 119.858 120.200 0.120 0.000 2.204 354 E HA -0.185 4.574 4.350 0.681 0.000 0.195 354 E C 1.583 178.259 176.600 0.128 0.000 0.990 354 E CA 1.286 57.753 56.400 0.112 0.000 0.821 354 E CB -0.200 29.546 29.700 0.078 0.000 0.750 354 E HN 0.432 nan 8.360 nan 0.000 0.477 355 A N 0.510 123.417 122.820 0.145 0.000 1.887 355 A HA -0.026 4.703 4.320 0.681 0.000 0.212 355 A C 2.083 179.789 177.584 0.205 0.000 1.198 355 A CA 0.762 52.892 52.037 0.156 0.000 0.628 355 A CB -0.902 18.193 19.000 0.158 0.000 0.847 355 A HN 0.266 nan 8.150 nan 0.000 0.449 356 Y N 1.314 121.682 120.300 0.113 0.000 2.097 356 Y HA -0.248 4.711 4.550 0.682 0.000 0.282 356 Y C 1.756 177.790 175.900 0.222 0.000 1.152 356 Y CA 2.302 60.487 58.100 0.141 0.000 1.136 356 Y CB -0.134 38.337 38.460 0.019 0.000 0.975 356 Y HN 0.344 nan 8.280 nan 0.000 0.498 357 D N -0.794 119.835 120.400 0.381 0.000 2.310 357 D HA -0.123 4.926 4.640 0.681 0.000 0.212 357 D C 2.130 178.547 176.300 0.196 0.000 0.965 357 D CA 0.902 55.103 54.000 0.336 0.000 0.879 357 D CB -0.175 40.809 40.800 0.307 0.000 0.921 357 D HN 0.367 nan 8.370 nan 0.000 0.510 358 R N 0.216 120.802 120.500 0.144 0.000 2.062 358 R HA -0.047 4.702 4.340 0.681 0.000 0.218 358 R C 1.115 177.448 176.300 0.056 0.000 1.161 358 R CA 0.782 56.936 56.100 0.090 0.000 0.994 358 R CB 0.249 30.595 30.300 0.077 0.000 0.888 358 R HN -0.073 nan 8.270 nan 0.000 0.442 359 D N 0.225 120.655 120.400 0.049 0.000 2.091 359 D HA -0.146 4.903 4.640 0.681 0.000 0.199 359 D C 1.597 177.867 176.300 -0.051 0.000 0.980 359 D CA 1.034 55.038 54.000 0.007 0.000 0.831 359 D CB -0.368 40.449 40.800 0.029 0.000 0.987 359 D HN 0.131 nan 8.370 nan 0.000 0.460 360 F N 1.325 121.109 119.950 -0.278 0.000 2.134 360 F HA -0.126 4.811 4.527 0.682 0.000 0.299 360 F C 2.035 177.710 175.800 -0.209 0.000 1.097 360 F CA 0.871 58.639 58.000 -0.387 0.000 1.264 360 F CB -0.040 38.389 39.000 -0.951 0.000 1.001 360 F HN -0.123 nan 8.300 nan 0.000 0.479 361 L N -0.177 121.017 121.223 -0.049 0.000 2.141 361 L HA -0.124 4.625 4.340 0.681 0.000 0.209 361 L C 2.678 179.538 176.870 -0.016 0.000 1.094 361 L CA 1.652 56.499 54.840 0.012 0.000 0.763 361 L CB -2.196 39.975 42.059 0.186 0.000 0.908 361 L HN 0.268 nan 8.230 nan 0.000 0.437 362 A N -0.227 122.566 122.820 -0.045 0.000 1.930 362 A HA -0.212 4.517 4.320 0.681 0.000 0.217 362 A C 2.524 180.037 177.584 -0.118 0.000 1.175 362 A CA 1.355 53.371 52.037 -0.035 0.000 0.627 362 A CB -0.483 18.502 19.000 -0.026 0.000 0.815 362 A HN 0.322 nan 8.150 nan 0.000 0.443 363 R N -0.265 120.092 120.500 -0.239 0.000 2.073 363 R HA -0.091 4.658 4.340 0.681 0.000 0.234 363 R C 1.942 177.989 176.300 -0.422 0.000 1.134 363 R CA 1.828 57.745 56.100 -0.305 0.000 0.952 363 R CB -0.425 29.643 30.300 -0.385 0.000 0.850 363 R HN 0.294 nan 8.270 nan 0.000 0.433 364 V N 0.192 119.691 119.914 -0.693 0.000 2.261 364 V HA -0.253 4.276 4.120 0.681 0.000 0.246 364 V C 1.793 177.518 176.094 -0.615 0.000 1.047 364 V CA 1.795 63.565 62.300 -0.884 0.000 1.015 364 V CB -0.589 30.579 31.823 -1.092 0.000 0.642 364 V HN 0.380 nan 8.190 nan 0.000 0.446 365 Y N 0.589 120.756 120.300 -0.222 0.000 2.583 365 Y HA 0.134 5.093 4.550 0.681 0.000 0.293 365 Y C 2.296 178.139 175.900 -0.096 0.000 1.157 365 Y CA 0.736 58.760 58.100 -0.126 0.000 1.315 365 Y CB -0.341 38.061 38.460 -0.097 0.000 1.021 365 Y HN 0.293 nan 8.280 nan 0.000 0.536 366 G N -0.250 108.534 108.800 -0.028 0.000 2.683 366 G HA2 0.190 4.559 3.960 0.681 0.000 0.213 366 G HA3 0.190 4.559 3.960 0.681 0.000 0.213 366 G C 0.667 175.541 174.900 -0.043 0.000 1.142 366 G CA 0.319 45.403 45.100 -0.025 0.000 0.793 366 G HN 0.305 nan 8.290 nan 0.000 0.534 367 A N 1.454 124.226 122.820 -0.078 0.000 2.407 367 A HA 0.578 5.306 4.320 0.681 0.000 0.248 367 A C -1.876 175.686 177.584 -0.037 0.000 1.082 367 A CA -1.089 50.915 52.037 -0.054 0.000 0.785 367 A CB 0.357 19.333 19.000 -0.039 0.000 1.020 367 A HN 0.185 nan 8.150 nan 0.000 0.489 368 P HA 0.060 nan 4.420 nan 0.000 0.271 368 P C -0.704 176.581 177.300 -0.025 0.000 1.216 368 P CA -0.070 63.017 63.100 -0.021 0.000 0.776 368 P CB 0.614 32.300 31.700 -0.022 0.000 0.881 369 Q N 1.354 121.144 119.800 -0.016 0.000 2.293 369 Q HA 0.451 5.199 4.340 0.681 0.000 0.251 369 Q C -1.187 174.795 176.000 -0.031 0.000 0.930 369 Q CA -0.573 55.219 55.803 -0.018 0.000 0.893 369 Q CB 0.634 29.373 28.738 0.003 0.000 1.215 369 Q HN 0.334 nan 8.270 nan 0.000 0.425 370 L N 2.984 124.177 121.223 -0.051 0.000 2.431 370 L HA 0.300 5.049 4.340 0.681 0.000 0.266 370 L C -1.288 175.521 176.870 -0.101 0.000 0.978 370 L CA -0.550 54.251 54.840 -0.065 0.000 0.822 370 L CB 2.163 44.182 42.059 -0.067 0.000 1.310 370 L HN 0.591 nan 8.230 nan 0.000 0.409 371 Q N 2.390 122.129 119.800 -0.102 0.000 2.315 371 Q HA 0.020 4.769 4.340 0.681 0.000 0.289 371 Q C 1.253 177.124 176.000 -0.215 0.000 1.044 371 Q CA 0.519 56.230 55.803 -0.153 0.000 0.920 371 Q CB 1.316 29.991 28.738 -0.105 0.000 1.214 371 Q HN 0.713 nan 8.270 nan 0.000 0.392 372 V N 3.756 123.449 119.914 -0.368 0.000 2.380 372 V HA -0.347 4.182 4.120 0.681 0.000 0.251 372 V C 1.354 177.296 176.094 -0.254 0.000 1.063 372 V CA 2.420 64.478 62.300 -0.404 0.000 1.055 372 V CB 0.029 31.426 31.823 -0.710 0.000 0.657 372 V HN 0.759 nan 8.190 nan 0.000 0.455 373 E N -0.030 120.057 120.200 -0.187 0.000 2.110 373 E HA -0.186 4.573 4.350 0.681 0.000 0.193 373 E C 2.245 178.800 176.600 -0.074 0.000 0.988 373 E CA 1.404 57.741 56.400 -0.105 0.000 0.804 373 E CB -0.241 29.418 29.700 -0.069 0.000 0.745 373 E HN 0.618 nan 8.360 nan 0.000 0.458 374 K N 0.067 120.419 120.400 -0.079 0.000 2.103 374 K HA -0.041 4.688 4.320 0.681 0.000 0.204 374 K C 2.062 178.640 176.600 -0.036 0.000 1.052 374 K CA 0.977 57.235 56.287 -0.048 0.000 0.945 374 K CB -0.020 32.451 32.500 -0.049 0.000 0.722 374 K HN -0.003 nan 8.250 nan 0.000 0.443 375 V N 1.320 121.186 119.914 -0.081 0.000 2.307 375 V HA -0.228 4.301 4.120 0.681 0.000 0.245 375 V C 2.388 178.486 176.094 0.007 0.000 1.045 375 V CA 1.632 63.891 62.300 -0.068 0.000 1.024 375 V CB -0.451 31.255 31.823 -0.194 0.000 0.651 375 V HN 0.281 nan 8.190 nan 0.000 0.449 376 R N 0.547 120.992 120.500 -0.092 0.000 2.091 376 R HA -0.176 4.573 4.340 0.681 0.000 0.238 376 R C 2.257 178.675 176.300 0.197 0.000 1.136 376 R CA 2.097 58.220 56.100 0.038 0.000 0.959 376 R CB -0.401 29.863 30.300 -0.061 0.000 0.856 376 R HN 0.704 nan 8.270 nan 0.000 0.437 377 T N -2.435 112.171 114.554 0.087 0.000 3.129 377 T HA 0.061 4.820 4.350 0.681 0.000 0.251 377 T C 0.378 175.120 174.700 0.070 0.000 1.117 377 T CA 0.362 62.504 62.100 0.071 0.000 1.034 377 T CB -0.066 68.820 68.868 0.029 0.000 0.968 377 T HN 0.362 nan 8.240 nan 0.000 0.526 378 N N 1.593 120.352 118.700 0.098 0.000 2.780 378 N HA -0.121 5.027 4.740 0.681 0.000 0.247 378 N C -1.324 174.205 175.510 0.032 0.000 1.076 378 N CA 0.506 53.601 53.050 0.075 0.000 0.688 378 N CB -1.521 37.000 38.487 0.055 0.000 0.957 378 N HN 0.592 nan 8.380 nan 0.000 0.551 379 D N 0.614 121.026 120.400 0.020 0.000 2.348 379 D HA 0.299 5.348 4.640 0.681 0.000 0.249 379 D C 0.617 176.916 176.300 -0.002 0.000 1.110 379 D CA -0.180 53.822 54.000 0.004 0.000 0.967 379 D CB 0.499 41.296 40.800 -0.005 0.000 1.139 379 D HN 0.147 nan 8.370 nan 0.000 0.466 380 R N 0.963 121.459 120.500 -0.007 0.000 3.251 380 R HA -0.204 4.545 4.340 0.681 0.000 0.249 380 R C 0.608 176.902 176.300 -0.010 0.000 0.949 380 R CA 0.342 56.436 56.100 -0.011 0.000 0.645 380 R CB -1.821 28.469 30.300 -0.016 0.000 1.065 380 R HN 0.544 nan 8.270 nan 0.000 0.452 381 K N 1.113 121.509 120.400 -0.007 0.000 2.442 381 K HA -0.142 4.587 4.320 0.681 0.000 0.198 381 K C 1.823 178.416 176.600 -0.012 0.000 1.044 381 K CA 1.315 57.598 56.287 -0.007 0.000 0.948 381 K CB 0.089 32.586 32.500 -0.006 0.000 0.762 381 K HN 0.483 nan 8.250 nan 0.000 0.472 382 E N 1.175 121.368 120.200 -0.013 0.000 2.338 382 E HA -0.169 4.590 4.350 0.681 0.000 0.197 382 E C 0.218 176.807 176.600 -0.018 0.000 1.007 382 E CA 0.692 57.084 56.400 -0.014 0.000 0.849 382 E CB -0.162 29.530 29.700 -0.013 0.000 0.774 382 E HN 0.318 nan 8.360 nan 0.000 0.506 383 L N 2.006 123.217 121.223 -0.020 0.000 2.328 383 L HA 0.297 5.045 4.340 0.681 0.000 0.280 383 L C 1.434 178.285 176.870 -0.031 0.000 1.111 383 L CA -0.160 54.664 54.840 -0.026 0.000 0.909 383 L CB 0.974 43.016 42.059 -0.029 0.000 1.277 383 L HN 0.073 nan 8.230 nan 0.000 0.433 384 G N 2.237 111.018 108.800 -0.031 0.000 2.534 384 G HA2 -0.124 4.245 3.960 0.681 0.000 0.217 384 G HA3 -0.124 4.245 3.960 0.681 0.000 0.217 384 G C 0.496 175.363 174.900 -0.055 0.000 1.128 384 G CA 0.200 45.278 45.100 -0.036 0.000 0.784 384 G HN 0.601 nan 8.290 nan 0.000 0.542 385 E N -0.312 119.853 120.200 -0.059 0.000 2.274 385 E HA 0.445 5.203 4.350 0.681 0.000 0.269 385 E C -0.910 175.648 176.600 -0.070 0.000 0.891 385 E CA -0.731 55.619 56.400 -0.083 0.000 0.784 385 E CB 2.140 31.813 29.700 -0.045 0.000 1.225 385 E HN 0.086 nan 8.360 nan 0.000 0.412 386 V N 1.140 120.989 119.914 -0.107 0.000 3.167 386 V HA 0.736 5.265 4.120 0.681 0.000 0.310 386 V C -0.995 175.060 176.094 -0.065 0.000 1.207 386 V CA -1.138 61.117 62.300 -0.075 0.000 1.059 386 V CB 1.974 33.747 31.823 -0.083 0.000 1.079 386 V HN 0.699 nan 8.190 nan 0.000 0.446 387 R N 0.604 121.077 120.500 -0.044 0.000 2.534 387 R HA 0.806 5.555 4.340 0.681 0.000 0.301 387 R C -1.923 174.361 176.300 -0.026 0.000 0.961 387 R CA -0.521 55.562 56.100 -0.029 0.000 0.871 387 R CB 2.123 32.382 30.300 -0.068 0.000 1.170 387 R HN 0.752 nan 8.270 nan 0.000 0.446 388 V N 4.976 124.897 119.914 0.011 0.000 2.334 388 V HA 0.229 4.757 4.120 0.681 0.000 0.281 388 V C -0.249 175.938 176.094 0.155 0.000 1.016 388 V CA -0.568 61.742 62.300 0.017 0.000 0.832 388 V CB 1.312 33.124 31.823 -0.019 0.000 0.999 388 V HN 0.762 nan 8.190 nan 0.000 0.439 389 Q N 4.660 124.549 119.800 0.148 0.000 2.256 389 Q HA 0.471 5.220 4.340 0.681 0.000 0.254 389 Q C -1.321 174.933 176.000 0.424 0.000 0.916 389 Q CA -0.576 55.346 55.803 0.197 0.000 0.932 389 Q CB 1.246 30.057 28.738 0.121 0.000 1.207 389 Q HN 0.793 nan 8.270 nan 0.000 0.426 390 Y N 0.388 120.932 120.300 0.407 0.000 2.487 390 Y HA 0.602 5.561 4.550 0.681 0.000 0.337 390 Y C 0.280 176.365 175.900 0.309 0.000 1.076 390 Y CA -0.572 57.757 58.100 0.382 0.000 1.115 390 Y CB 1.603 40.295 38.460 0.386 0.000 1.235 390 Y HN 0.562 nan 8.280 nan 0.000 0.468 391 T N -1.509 113.273 114.554 0.381 0.000 3.004 391 T HA 0.630 5.389 4.350 0.681 0.000 0.266 391 T C 0.432 175.350 174.700 0.364 0.000 0.986 391 T CA 0.186 62.460 62.100 0.290 0.000 0.902 391 T CB 0.043 69.019 68.868 0.181 0.000 1.118 391 T HN 1.153 nan 8.240 nan 0.000 0.522 392 G N 1.206 110.220 108.800 0.357 0.000 2.663 392 G HA2 0.470 4.839 3.960 0.681 0.000 0.299 392 G HA3 0.470 4.839 3.960 0.681 0.000 0.299 392 G C 0.289 174.905 174.900 -0.472 0.000 1.372 392 G CA -0.606 44.520 45.100 0.043 0.000 0.781 392 G HN 0.166 nan 8.290 nan 0.000 0.491 393 R N -0.617 119.124 120.500 -1.265 0.000 2.115 393 R HA 0.013 4.761 4.340 0.681 0.000 0.226 393 R C 0.861 176.893 176.300 -0.447 0.000 1.100 393 R CA 1.640 56.999 56.100 -1.236 0.000 0.980 393 R CB -0.209 29.267 30.300 -1.372 0.000 0.875 393 R HN 0.365 nan 8.270 nan 0.000 0.445 394 D N 1.607 121.788 120.400 -0.365 0.000 2.123 394 D HA -0.101 4.948 4.640 0.681 0.000 0.200 394 D C 2.194 178.315 176.300 -0.299 0.000 0.976 394 D CA 1.928 55.776 54.000 -0.254 0.000 0.831 394 D CB -0.074 40.606 40.800 -0.200 0.000 0.974 394 D HN 0.402 nan 8.370 nan 0.000 0.469 395 S N 0.345 115.840 115.700 -0.342 0.000 2.383 395 S HA -0.155 4.724 4.470 0.681 0.000 0.227 395 S C 2.014 176.174 174.600 -0.734 0.000 1.026 395 S CA 0.329 58.109 58.200 -0.701 0.000 0.981 395 S CB -0.789 62.088 63.200 -0.539 0.000 0.818 395 S HN 0.259 nan 8.310 nan 0.000 0.472 396 F N 2.844 122.544 119.950 -0.417 0.000 2.075 396 F HA 0.050 4.986 4.527 0.681 0.000 0.297 396 F C 2.221 177.855 175.800 -0.277 0.000 1.113 396 F CA 1.503 59.258 58.000 -0.409 0.000 1.218 396 F CB -0.348 38.364 39.000 -0.481 0.000 0.984 396 F HN 0.039 nan 8.300 nan 0.000 0.472 397 K N 0.234 120.419 120.400 -0.358 0.000 2.097 397 K HA -0.095 4.634 4.320 0.681 0.000 0.205 397 K C 2.314 178.715 176.600 -0.333 0.000 1.050 397 K CA 1.024 57.085 56.287 -0.376 0.000 0.938 397 K CB -0.517 31.904 32.500 -0.132 0.000 0.718 397 K HN 0.381 nan 8.250 nan 0.000 0.442 398 A N 1.236 123.878 122.820 -0.296 0.000 1.858 398 A HA -0.135 4.593 4.320 0.681 0.000 0.216 398 A C 2.011 179.592 177.584 -0.005 0.000 1.190 398 A CA 1.286 53.225 52.037 -0.164 0.000 0.617 398 A CB -0.915 17.967 19.000 -0.196 0.000 0.827 398 A HN 0.252 nan 8.150 nan 0.000 0.443 399 F N -0.095 119.749 119.950 -0.177 0.000 2.186 399 F HA -0.132 4.803 4.527 0.681 0.000 0.299 399 F C 2.927 178.570 175.800 -0.261 0.000 1.090 399 F CA 0.295 58.197 58.000 -0.162 0.000 1.307 399 F CB -0.210 38.755 39.000 -0.058 0.000 1.019 399 F HN 0.328 nan 8.300 nan 0.000 0.489 400 A N 0.655 123.302 122.820 -0.287 0.000 1.858 400 A HA -0.256 4.473 4.320 0.681 0.000 0.216 400 A C 2.174 179.589 177.584 -0.282 0.000 1.190 400 A CA 1.957 53.736 52.037 -0.431 0.000 0.617 400 A CB -0.768 17.736 19.000 -0.827 0.000 0.827 400 A HN 0.316 nan 8.150 nan 0.000 0.443 401 K N -0.351 119.913 120.400 -0.227 0.000 2.097 401 K HA -0.070 4.659 4.320 0.681 0.000 0.206 401 K C 2.080 178.625 176.600 -0.092 0.000 1.049 401 K CA 1.201 57.404 56.287 -0.141 0.000 0.933 401 K CB -0.326 32.108 32.500 -0.110 0.000 0.717 401 K HN 0.358 nan 8.250 nan 0.000 0.442 402 A N 0.964 123.742 122.820 -0.070 0.000 1.972 402 A HA -0.071 4.658 4.320 0.681 0.000 0.219 402 A C 1.809 179.324 177.584 -0.114 0.000 1.169 402 A CA 1.110 53.112 52.037 -0.057 0.000 0.635 402 A CB -0.267 18.716 19.000 -0.028 0.000 0.810 402 A HN 0.348 nan 8.150 nan 0.000 0.446 403 L N -1.576 119.540 121.223 -0.180 0.000 2.667 403 L HA 0.274 5.023 4.340 0.681 0.000 0.232 403 L C 1.458 178.306 176.870 -0.037 0.000 1.138 403 L CA 0.405 55.072 54.840 -0.288 0.000 0.921 403 L CB 0.001 41.859 42.059 -0.334 0.000 1.180 403 L HN 0.540 nan 8.230 nan 0.000 0.487 404 G N 0.695 109.457 108.800 -0.064 0.000 2.143 404 G HA2 -0.238 4.131 3.960 0.681 0.000 0.248 404 G HA3 -0.238 4.131 3.960 0.681 0.000 0.248 404 G C 0.131 174.925 174.900 -0.176 0.000 0.991 404 G CA 0.135 45.200 45.100 -0.059 0.000 0.689 404 G HN 0.127 nan 8.290 nan 0.000 0.522 405 V N 1.900 121.624 119.914 -0.317 0.000 2.743 405 V HA 0.563 5.092 4.120 0.681 0.000 0.301 405 V C 1.231 177.167 176.094 -0.263 0.000 1.057 405 V CA -1.009 61.053 62.300 -0.396 0.000 1.006 405 V CB 1.568 33.012 31.823 -0.631 0.000 1.024 405 V HN 0.314 nan 8.190 nan 0.000 0.473 406 M N 4.384 123.850 119.600 -0.223 0.000 2.260 406 M HA 0.062 4.950 4.480 0.681 0.000 0.348 406 M C 0.685 176.896 176.300 -0.149 0.000 1.342 406 M CA 0.143 55.313 55.300 -0.217 0.000 1.040 406 M CB -0.096 32.339 32.600 -0.274 0.000 1.810 406 M HN 0.847 nan 8.290 nan 0.000 0.453 407 D N 0.679 121.009 120.400 -0.117 0.000 2.395 407 D HA 0.037 5.086 4.640 0.681 0.000 0.213 407 D C -0.079 176.283 176.300 0.104 0.000 1.110 407 D CA -0.212 53.744 54.000 -0.073 0.000 0.835 407 D CB 0.005 40.698 40.800 -0.179 0.000 0.965 407 D HN 0.504 nan 8.370 nan 0.000 0.505 408 D N 0.740 121.174 120.400 0.056 0.000 2.348 408 D HA 0.361 5.409 4.640 0.681 0.000 0.249 408 D C -0.188 176.175 176.300 0.105 0.000 1.110 408 D CA -0.508 53.532 54.000 0.067 0.000 0.967 408 D CB 1.748 42.549 40.800 0.002 0.000 1.139 408 D HN 0.009 nan 8.370 nan 0.000 0.466 409 L N -0.123 121.163 121.223 0.105 0.000 2.401 409 L HA 0.408 5.156 4.340 0.681 0.000 0.266 409 L C -0.129 176.810 176.870 0.115 0.000 0.991 409 L CA -0.872 54.036 54.840 0.114 0.000 0.818 409 L CB 2.208 44.328 42.059 0.101 0.000 1.321 409 L HN 0.147 nan 8.230 nan 0.000 0.413 410 K N 1.395 121.896 120.400 0.168 0.000 2.450 410 K HA 0.438 5.167 4.320 0.681 0.000 0.257 410 K C -0.105 176.463 176.600 -0.053 0.000 0.953 410 K CA -0.455 55.859 56.287 0.045 0.000 0.844 410 K CB 1.707 34.214 32.500 0.012 0.000 1.103 410 K HN 0.607 nan 8.250 nan 0.000 0.429 411 S N 1.503 117.163 115.700 -0.066 0.000 3.581 411 S HA -0.221 4.658 4.470 0.681 0.000 0.354 411 S C 0.980 175.533 174.600 -0.077 0.000 1.059 411 S CA 1.261 59.410 58.200 -0.084 0.000 1.060 411 S CB -1.354 61.764 63.200 -0.136 0.000 0.908 411 S HN 1.087 nan 8.310 nan 0.000 0.475 412 G N -1.897 106.891 108.800 -0.020 0.000 2.179 412 G HA2 -0.291 4.078 3.960 0.681 0.000 0.260 412 G HA3 -0.291 4.078 3.960 0.681 0.000 0.260 412 G C 0.078 174.922 174.900 -0.092 0.000 0.977 412 G CA 0.048 45.148 45.100 -0.000 0.000 0.641 412 G HN 1.261 nan 8.290 nan 0.000 0.533 413 V N 3.164 122.957 119.914 -0.202 0.000 2.407 413 V HA 0.537 5.066 4.120 0.681 0.000 0.278 413 V C -1.268 174.835 176.094 0.014 0.000 1.037 413 V CA -1.456 60.641 62.300 -0.337 0.000 0.900 413 V CB 1.713 33.253 31.823 -0.471 0.000 0.983 413 V HN 0.231 nan 8.190 nan 0.000 0.459 414 P HA 0.260 nan 4.420 nan 0.000 0.276 414 P C -0.579 176.625 177.300 -0.161 0.000 1.244 414 P CA -0.741 62.321 63.100 -0.064 0.000 0.801 414 P CB 0.824 32.444 31.700 -0.134 0.000 1.006 415 R N 1.758 121.999 120.500 -0.431 0.000 2.502 415 R HA 0.159 4.908 4.340 0.681 0.000 0.292 415 R C 1.074 177.207 176.300 -0.279 0.000 0.998 415 R CA 0.812 56.410 56.100 -0.837 0.000 1.056 415 R CB -0.833 29.139 30.300 -0.547 0.000 0.939 415 R HN 0.772 nan 8.270 nan 0.000 0.411 416 A N 1.671 124.404 122.820 -0.146 0.000 2.861 416 A HA -0.179 4.550 4.320 0.681 0.000 0.261 416 A C 0.880 178.559 177.584 0.158 0.000 1.351 416 A CA 1.241 53.324 52.037 0.077 0.000 0.904 416 A CB -2.002 17.011 19.000 0.021 0.000 1.076 416 A HN 0.898 nan 8.150 nan 0.000 0.729 417 G N -2.027 106.885 108.800 0.187 0.000 2.503 417 G HA2 0.476 4.844 3.960 0.681 0.000 0.257 417 G HA3 0.476 4.844 3.960 0.681 0.000 0.257 417 G C -0.674 174.435 174.900 0.349 0.000 1.214 417 G CA 0.277 45.528 45.100 0.251 0.000 0.839 417 G HN 1.264 nan 8.290 nan 0.000 0.559 418 Y N 1.060 121.469 120.300 0.182 0.000 2.331 418 Y HA 0.403 5.362 4.550 0.681 0.000 0.326 418 Y C 0.836 176.721 175.900 -0.024 0.000 1.020 418 Y CA -1.022 57.174 58.100 0.161 0.000 1.136 418 Y CB 1.046 39.635 38.460 0.216 0.000 1.157 418 Y HN 0.811 nan 8.280 nan 0.000 0.444 419 R N 4.089 124.152 120.500 -0.729 0.000 3.516 419 R HA -0.242 4.507 4.340 0.681 0.000 0.271 419 R C 1.061 176.381 176.300 -1.634 0.000 1.098 419 R CA 1.141 56.326 56.100 -1.526 0.000 0.732 419 R CB -1.759 27.969 30.300 -0.953 0.000 1.152 419 R HN 1.424 nan 8.270 nan 0.000 0.455 420 G N -0.508 107.791 108.800 -0.835 0.000 2.212 420 G HA2 -0.337 4.032 3.960 0.681 0.000 0.266 420 G HA3 -0.337 4.032 3.960 0.681 0.000 0.266 420 G C 0.312 175.246 174.900 0.057 0.000 0.978 420 G CA 0.450 45.356 45.100 -0.323 0.000 0.632 420 G HN 0.421 nan 8.290 nan 0.000 0.537 421 I N 1.202 121.797 120.570 0.042 0.000 2.342 421 I HA 0.465 5.044 4.170 0.681 0.000 0.291 421 I C 0.293 176.610 176.117 0.334 0.000 1.010 421 I CA -0.875 60.559 61.300 0.224 0.000 1.308 421 I CB 1.742 39.856 38.000 0.189 0.000 1.400 421 I HN -0.115 nan 8.210 nan 0.000 0.488 422 V N 5.441 125.597 119.914 0.403 0.000 2.384 422 V HA 0.350 4.879 4.120 0.681 0.000 0.287 422 V C 0.094 176.476 176.094 0.481 0.000 1.020 422 V CA -0.399 62.143 62.300 0.402 0.000 0.850 422 V CB 1.533 33.600 31.823 0.407 0.000 0.987 422 V HN 0.738 nan 8.190 nan 0.000 0.436 423 T N 6.704 121.484 114.554 0.376 0.000 2.797 423 T HA 0.834 5.593 4.350 0.681 0.000 0.279 423 T C -0.585 174.255 174.700 0.233 0.000 0.991 423 T CA -0.181 62.077 62.100 0.264 0.000 0.979 423 T CB 0.828 69.920 68.868 0.373 0.000 0.943 423 T HN 0.606 nan 8.240 nan 0.000 0.444 424 F N 0.875 120.814 119.950 -0.018 0.000 2.877 424 F HA 0.785 5.720 4.527 0.681 0.000 0.319 424 F C -2.309 173.496 175.800 0.008 0.000 1.174 424 F CA -1.679 56.315 58.000 -0.009 0.000 0.903 424 F CB 0.770 39.778 39.000 0.013 0.000 1.357 424 F HN 0.343 nan 8.300 nan 0.000 0.472 425 L N 1.758 123.104 121.223 0.205 0.000 2.317 425 L HA 0.665 5.413 4.340 0.681 0.000 0.281 425 L C -1.616 175.427 176.870 0.288 0.000 1.024 425 L CA -0.593 54.309 54.840 0.104 0.000 0.810 425 L CB 1.565 43.663 42.059 0.066 0.000 1.240 425 L HN 0.646 nan 8.230 nan 0.000 0.427 426 F N 4.530 124.503 119.950 0.038 0.000 2.659 426 F HA 0.457 5.393 4.527 0.681 0.000 0.342 426 F C 0.300 176.109 175.800 0.015 0.000 1.168 426 F CA -0.598 57.456 58.000 0.089 0.000 1.003 426 F CB 0.475 39.561 39.000 0.143 0.000 1.267 426 F HN 0.562 nan 8.300 nan 0.000 0.463 427 R N 3.789 124.027 120.500 -0.436 0.000 3.416 427 R HA -0.210 4.539 4.340 0.681 0.000 0.263 427 R C 0.998 177.235 176.300 -0.105 0.000 1.053 427 R CA 0.842 56.766 56.100 -0.294 0.000 0.705 427 R CB -1.975 28.136 30.300 -0.316 0.000 1.124 427 R HN 1.416 nan 8.270 nan 0.000 0.444 428 G N -0.076 108.679 108.800 -0.075 0.000 2.179 428 G HA2 -0.403 3.966 3.960 0.681 0.000 0.260 428 G HA3 -0.403 3.966 3.960 0.681 0.000 0.260 428 G C 0.096 174.982 174.900 -0.023 0.000 0.977 428 G CA 0.620 45.696 45.100 -0.040 0.000 0.641 428 G HN 0.585 nan 8.290 nan 0.000 0.533 429 R N -0.325 120.171 120.500 -0.006 0.000 2.604 429 R HA 0.722 5.471 4.340 0.681 0.000 0.287 429 R C 0.183 176.434 176.300 -0.082 0.000 0.970 429 R CA -1.069 55.015 56.100 -0.026 0.000 0.946 429 R CB 0.674 30.975 30.300 0.001 0.000 1.127 429 R HN 0.094 nan 8.270 nan 0.000 0.473 430 R N 2.992 123.410 120.500 -0.137 0.000 2.267 430 R HA 0.296 5.045 4.340 0.681 0.000 0.319 430 R C -1.544 174.496 176.300 -0.432 0.000 1.067 430 R CA -0.156 55.790 56.100 -0.255 0.000 0.936 430 R CB 0.896 31.077 30.300 -0.199 0.000 1.006 430 R HN 0.386 nan 8.270 nan 0.000 0.452 431 V N 5.614 125.119 119.914 -0.682 0.000 2.604 431 V HA 0.374 4.903 4.120 0.681 0.000 0.305 431 V C -0.588 174.959 176.094 -0.911 0.000 1.043 431 V CA -0.836 60.990 62.300 -0.790 0.000 0.888 431 V CB 1.919 33.165 31.823 -0.962 0.000 0.995 431 V HN 0.759 nan 8.190 nan 0.000 0.429 432 H N 4.584 123.478 119.070 -0.292 0.000 2.685 432 H HA 0.357 5.322 4.556 0.681 0.000 0.307 432 H C -0.680 174.649 175.328 0.001 0.000 1.017 432 H CA -0.699 55.272 56.048 -0.130 0.000 1.237 432 H CB 1.936 31.600 29.762 -0.163 0.000 1.409 432 H HN 0.446 nan 8.280 nan 0.000 0.488 433 L N 3.719 125.128 121.223 0.310 0.000 2.342 433 L HA 0.496 5.245 4.340 0.681 0.000 0.285 433 L C -0.295 176.883 176.870 0.512 0.000 1.095 433 L CA -0.154 54.964 54.840 0.462 0.000 0.843 433 L CB -0.384 42.035 42.059 0.599 0.000 1.201 433 L HN 0.671 nan 8.230 nan 0.000 0.445 434 A N 7.348 130.375 122.820 0.345 0.000 2.469 434 A HA 0.987 5.716 4.320 0.681 0.000 0.299 434 A C -2.903 174.474 177.584 -0.345 0.000 1.098 434 A CA -1.340 50.756 52.037 0.097 0.000 0.737 434 A CB 1.689 20.627 19.000 -0.103 0.000 1.312 434 A HN 0.538 nan 8.150 nan 0.000 0.414 435 P HA 0.495 nan 4.420 nan 0.000 0.281 435 P C -2.829 174.449 177.300 -0.038 0.000 1.281 435 P CA -1.787 60.980 63.100 -0.555 0.000 0.811 435 P CB -0.047 31.502 31.700 -0.251 0.000 1.154 436 P HA 0.129 nan 4.420 nan 0.000 0.272 436 P C 0.935 178.245 177.300 0.015 0.000 1.230 436 P CA 0.056 63.198 63.100 0.071 0.000 0.788 436 P CB 0.145 31.869 31.700 0.040 0.000 0.949 437 Q N 0.664 120.345 119.800 -0.199 0.000 2.561 437 Q HA -0.114 4.635 4.340 0.681 0.000 0.217 437 Q C 1.001 176.854 176.000 -0.244 0.000 0.980 437 Q CA 1.325 56.774 55.803 -0.590 0.000 0.927 437 Q CB -0.489 27.755 28.738 -0.824 0.000 0.980 437 Q HN 0.556 nan 8.270 nan 0.000 0.525 438 T N -3.240 111.255 114.554 -0.099 0.000 3.148 438 T HA -0.056 4.703 4.350 0.681 0.000 0.253 438 T C 0.069 174.754 174.700 -0.025 0.000 1.134 438 T CA -0.588 61.474 62.100 -0.063 0.000 1.051 438 T CB -0.311 68.526 68.868 -0.051 0.000 0.959 438 T HN 0.365 nan 8.240 nan 0.000 0.525 439 W N 4.189 125.388 121.300 -0.170 0.000 2.314 439 W HA 0.232 5.301 4.660 0.681 0.000 0.339 439 W C -0.319 176.083 176.519 -0.195 0.000 1.293 439 W CA 0.605 57.841 57.345 -0.182 0.000 1.288 439 W CB 0.459 29.812 29.460 -0.179 0.000 1.186 439 W HN 0.395 nan 8.180 nan 0.000 0.566 440 D N 4.857 124.729 120.400 -0.880 0.000 3.407 440 D HA 0.381 5.430 4.640 0.681 0.000 0.291 440 D C -0.181 175.419 176.300 -1.167 0.000 1.309 440 D CA 0.159 53.690 54.000 -0.781 0.000 0.747 440 D CB -0.128 40.446 40.800 -0.377 0.000 1.343 440 D HN 0.789 nan 8.370 nan 0.000 0.631 441 G N -0.042 107.384 108.800 -2.290 0.000 2.465 441 G HA2 0.087 4.456 3.960 0.681 0.000 0.681 441 G HA3 0.087 4.456 3.960 0.681 0.000 0.681 441 G C -1.501 172.657 174.900 -1.237 0.000 1.340 441 G CA -1.260 42.974 45.100 -1.443 0.000 0.884 441 G HN 0.107 nan 8.290 nan 0.000 0.650 442 Y N 0.526 120.587 120.300 -0.399 0.000 2.301 442 Y HA 0.521 5.480 4.550 0.682 0.000 0.325 442 Y C 0.519 176.241 175.900 -0.297 0.000 1.203 442 Y CA -0.106 57.857 58.100 -0.229 0.000 1.255 442 Y CB 1.660 40.090 38.460 -0.050 0.000 1.232 442 Y HN 0.489 nan 8.280 nan 0.000 0.501 443 D N 3.713 123.999 120.400 -0.191 0.000 2.441 443 D HA 0.274 5.323 4.640 0.681 0.000 0.231 443 D C -2.213 174.068 176.300 -0.032 0.000 1.073 443 D CA -2.549 51.356 54.000 -0.157 0.000 0.850 443 D CB 1.760 42.418 40.800 -0.236 0.000 1.062 443 D HN 0.202 nan 8.370 nan 0.000 0.524 444 P HA -0.112 nan 4.420 nan 0.000 0.223 444 P C 1.102 178.451 177.300 0.081 0.000 1.144 444 P CA 0.865 63.978 63.100 0.022 0.000 0.783 444 P CB 0.226 31.917 31.700 -0.015 0.000 0.771 445 S N -3.668 112.116 115.700 0.139 0.000 2.561 445 S HA -0.064 4.815 4.470 0.681 0.000 0.225 445 S C 0.326 175.080 174.600 0.257 0.000 0.977 445 S CA -0.243 58.054 58.200 0.162 0.000 0.926 445 S CB -0.817 62.468 63.200 0.140 0.000 0.769 445 S HN 0.064 nan 8.310 nan 0.000 0.533 446 W N 4.333 125.631 121.300 -0.003 0.000 2.497 446 W HA 0.448 5.516 4.660 0.681 0.000 0.354 446 W C 0.779 177.291 176.519 -0.012 0.000 1.111 446 W CA -0.690 56.654 57.345 -0.002 0.000 1.510 446 W CB -0.413 29.046 29.460 -0.001 0.000 1.466 446 W HN 0.248 nan 8.180 nan 0.000 0.409 447 T N 0.000 114.633 114.554 0.132 0.000 3.816 447 T HA 0.000 4.759 4.350 0.681 0.000 0.228 447 T CA 0.000 62.143 62.100 0.071 0.000 1.349 447 T CB 0.000 68.884 68.868 0.027 0.000 0.612 447 T HN 0.000 nan 8.240 nan 0.000 0.658