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 1foa_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 0.000 177.458 177.584 -0.210 0.000 1.274 106 A CA 0.000 51.999 52.037 -0.062 0.000 0.836 106 A CB 0.000 19.007 19.000 0.012 0.000 0.831 107 V N 3.627 123.435 119.914 -0.177 0.000 2.461 107 V HA 0.401 4.980 4.120 0.764 0.000 0.275 107 V C 0.119 175.959 176.094 -0.423 0.000 1.047 107 V CA 0.104 62.238 62.300 -0.276 0.000 0.955 107 V CB 1.106 32.872 31.823 -0.095 0.000 0.988 107 V HN 0.660 nan 8.190 nan 0.000 0.471 108 I N 8.274 128.475 120.570 -0.614 0.000 2.405 108 I HA 0.345 4.974 4.170 0.764 0.000 0.280 108 I C -2.261 173.553 176.117 -0.506 0.000 1.027 108 I CA -1.863 59.087 61.300 -0.584 0.000 1.161 108 I CB 2.097 39.772 38.000 -0.542 0.000 1.300 108 I HN 0.439 nan 8.210 nan 0.000 0.463 109 P HA 0.236 nan 4.420 nan 0.000 0.278 109 P C -0.816 176.247 177.300 -0.396 0.000 1.238 109 P CA -0.262 62.450 63.100 -0.645 0.000 0.794 109 P CB 1.618 32.617 31.700 -1.168 0.000 0.955 110 I N 3.573 123.998 120.570 -0.242 0.000 2.312 110 I HA 0.211 4.839 4.170 0.764 0.000 0.290 110 I C 0.383 176.321 176.117 -0.298 0.000 1.008 110 I CA -0.879 60.303 61.300 -0.197 0.000 1.226 110 I CB 0.703 38.687 38.000 -0.027 0.000 1.371 110 I HN 0.265 nan 8.210 nan 0.000 0.468 111 L N 8.961 129.957 121.223 -0.379 0.000 2.255 111 L HA 0.431 5.230 4.340 0.764 0.000 0.289 111 L C -0.500 176.166 176.870 -0.341 0.000 1.046 111 L CA -0.173 54.421 54.840 -0.409 0.000 0.816 111 L CB 1.180 42.915 42.059 -0.540 0.000 1.197 111 L HN 0.275 nan 8.230 nan 0.000 0.427 112 V N 6.851 126.608 119.914 -0.262 0.000 2.406 112 V HA 0.336 4.915 4.120 0.764 0.000 0.272 112 V C 0.129 176.109 176.094 -0.191 0.000 1.043 112 V CA -0.339 61.838 62.300 -0.205 0.000 0.915 112 V CB 1.204 32.928 31.823 -0.163 0.000 0.988 112 V HN 0.563 nan 8.190 nan 0.000 0.466 113 I N 5.016 125.467 120.570 -0.197 0.000 2.315 113 I HA 0.693 5.322 4.170 0.764 0.000 0.291 113 I C 0.466 176.581 176.117 -0.003 0.000 1.006 113 I CA 0.418 61.616 61.300 -0.170 0.000 1.265 113 I CB 1.293 39.100 38.000 -0.321 0.000 1.387 113 I HN 0.733 nan 8.210 nan 0.000 0.475 114 A N 4.113 127.000 122.820 0.112 0.000 2.532 114 A HA 0.820 5.598 4.320 0.764 0.000 0.290 114 A C -0.098 177.555 177.584 0.115 0.000 1.143 114 A CA -0.205 51.883 52.037 0.086 0.000 0.728 114 A CB 1.565 20.589 19.000 0.039 0.000 1.317 114 A HN 0.839 nan 8.150 nan 0.000 0.414 115 c N -1.191 117.434 118.600 0.043 0.000 3.292 115 c HA 0.428 5.456 4.570 0.764 0.000 0.171 115 c C -0.474 173.593 174.090 -0.038 0.000 2.630 115 c CA 1.099 57.432 56.329 0.007 0.000 0.971 115 c CB -0.254 42.260 42.510 0.006 0.000 1.277 115 c HN 0.965 nan 8.230 nan 0.000 0.698 116 D N 0.577 120.889 120.400 -0.146 0.000 2.620 116 D HA 0.272 5.370 4.640 0.764 0.000 0.260 116 D C -0.013 175.958 176.300 -0.548 0.000 1.367 116 D CA -0.013 53.708 54.000 -0.466 0.000 0.805 116 D CB -0.523 40.026 40.800 -0.418 0.000 1.096 116 D HN 0.484 nan 8.370 nan 0.000 0.488 117 R N 0.493 120.855 120.500 -0.231 0.000 2.343 117 R HA 0.341 5.139 4.340 0.764 0.000 0.320 117 R C 0.979 177.260 176.300 -0.031 0.000 0.956 117 R CA -0.219 55.808 56.100 -0.123 0.000 0.836 117 R CB 1.638 31.913 30.300 -0.043 0.000 1.151 117 R HN 0.105 nan 8.270 nan 0.000 0.450 118 S N 0.355 116.060 115.700 0.008 0.000 2.474 118 S HA -0.143 4.786 4.470 0.764 0.000 0.235 118 S C 1.642 176.281 174.600 0.066 0.000 0.997 118 S CA 1.321 59.559 58.200 0.063 0.000 0.949 118 S CB -0.265 62.986 63.200 0.085 0.000 0.766 118 S HN 0.730 nan 8.310 nan 0.000 0.517 119 T N -0.506 114.093 114.554 0.075 0.000 3.155 119 T HA 0.099 4.907 4.350 0.764 0.000 0.264 119 T C 1.417 176.217 174.700 0.167 0.000 1.160 119 T CA 0.585 62.747 62.100 0.104 0.000 1.075 119 T CB -0.570 68.404 68.868 0.176 0.000 0.921 119 T HN 0.269 nan 8.240 nan 0.000 0.533 120 V N 1.310 121.293 119.914 0.116 0.000 2.867 120 V HA -0.123 4.456 4.120 0.764 0.000 0.260 120 V C 2.687 178.815 176.094 0.058 0.000 1.099 120 V CA 1.764 64.115 62.300 0.084 0.000 1.122 120 V CB -0.821 31.010 31.823 0.013 0.000 0.708 120 V HN 0.596 nan 8.190 nan 0.000 0.490 121 R N 0.241 120.791 120.500 0.083 0.000 2.083 121 R HA -0.240 4.558 4.340 0.764 0.000 0.237 121 R C 2.556 178.901 176.300 0.075 0.000 1.137 121 R CA 2.305 58.480 56.100 0.125 0.000 0.951 121 R CB -0.496 29.873 30.300 0.114 0.000 0.851 121 R HN 0.563 nan 8.270 nan 0.000 0.434 122 R N 0.022 120.527 120.500 0.009 0.000 2.091 122 R HA -0.183 4.616 4.340 0.764 0.000 0.238 122 R C 2.508 178.827 176.300 0.032 0.000 1.136 122 R CA 1.866 57.923 56.100 -0.070 0.000 0.959 122 R CB -0.716 29.361 30.300 -0.371 0.000 0.856 122 R HN 0.453 nan 8.270 nan 0.000 0.437 123 C N 0.479 119.865 119.300 0.144 0.000 2.436 123 C HA -0.043 4.875 4.460 0.764 0.000 0.277 123 C C 2.566 177.551 174.990 -0.010 0.000 1.241 123 C CA 0.817 59.906 59.018 0.118 0.000 1.721 123 C CB -1.062 26.741 27.740 0.104 0.000 2.043 123 C HN 0.608 nan 8.230 nan 0.000 0.472 124 L N 0.666 121.840 121.223 -0.083 0.000 2.093 124 L HA -0.099 4.699 4.340 0.764 0.000 0.208 124 L C 2.468 179.304 176.870 -0.057 0.000 1.085 124 L CA 1.810 56.528 54.840 -0.203 0.000 0.755 124 L CB -0.890 40.788 42.059 -0.635 0.000 0.904 124 L HN 0.372 nan 8.230 nan 0.000 0.435 125 D N 0.224 120.653 120.400 0.048 0.000 2.104 125 D HA -0.176 4.922 4.640 0.764 0.000 0.194 125 D C 2.220 178.537 176.300 0.027 0.000 0.994 125 D CA 1.157 55.211 54.000 0.089 0.000 0.830 125 D CB -0.087 40.742 40.800 0.049 0.000 0.959 125 D HN 0.130 nan 8.370 nan 0.000 0.452 126 K N 0.438 120.837 120.400 -0.003 0.000 2.057 126 K HA -0.024 4.754 4.320 0.764 0.000 0.206 126 K C 2.464 179.123 176.600 0.099 0.000 1.050 126 K CA 0.248 56.525 56.287 -0.017 0.000 0.935 126 K CB -0.631 31.906 32.500 0.062 0.000 0.715 126 K HN 0.248 nan 8.250 nan 0.000 0.439 127 L N 0.619 121.904 121.223 0.104 0.000 2.017 127 L HA -0.168 4.631 4.340 0.764 0.000 0.208 127 L C 2.456 179.509 176.870 0.305 0.000 1.073 127 L CA 1.061 56.044 54.840 0.240 0.000 0.745 127 L CB -0.404 41.704 42.059 0.082 0.000 0.894 127 L HN 0.090 nan 8.230 nan 0.000 0.432 128 L N -1.317 119.984 121.223 0.131 0.000 2.141 128 L HA -0.232 4.567 4.340 0.764 0.000 0.209 128 L C 2.577 179.466 176.870 0.031 0.000 1.094 128 L CA 0.924 55.809 54.840 0.075 0.000 0.763 128 L CB -0.538 41.574 42.059 0.089 0.000 0.908 128 L HN 0.335 nan 8.230 nan 0.000 0.437 129 H N -0.817 118.204 119.070 -0.080 0.000 2.357 129 H HA -0.173 4.829 4.556 0.743 0.000 0.301 129 H C 1.854 177.086 175.328 -0.160 0.000 1.082 129 H CA 1.858 57.787 56.048 -0.198 0.000 1.342 129 H CB -0.015 29.503 29.762 -0.407 0.000 1.389 129 H HN 0.318 nan 8.280 nan 0.000 0.511 130 Y N -0.138 120.239 120.300 0.130 0.000 2.517 130 Y HA 0.091 5.114 4.550 0.787 0.000 0.281 130 Y C 1.133 176.911 175.900 -0.204 0.000 1.125 130 Y CA -0.258 57.914 58.100 0.119 0.000 1.283 130 Y CB 0.266 38.997 38.460 0.450 0.000 1.042 130 Y HN -0.020 nan 8.280 nan 0.000 0.547 131 R N 3.540 123.801 120.500 -0.397 0.000 2.486 131 R HA -0.064 4.735 4.340 0.764 0.000 0.303 131 R C -1.804 174.179 176.300 -0.529 0.000 0.958 131 R CA -0.484 54.944 56.100 -1.121 0.000 1.077 131 R CB 0.352 30.284 30.300 -0.614 0.000 0.921 131 R HN 0.093 nan 8.270 nan 0.000 0.406 132 P HA 0.029 nan 4.420 nan 0.000 0.240 132 P C -0.544 176.734 177.300 -0.037 0.000 1.190 132 P CA 0.386 63.408 63.100 -0.131 0.000 0.781 132 P CB 0.649 32.345 31.700 -0.007 0.000 0.931 133 S N -1.252 114.444 115.700 -0.006 0.000 2.605 133 S HA 0.542 5.470 4.470 0.764 0.000 0.279 133 S C 0.658 175.293 174.600 0.057 0.000 1.166 133 S CA -0.054 58.173 58.200 0.044 0.000 0.975 133 S CB 0.900 64.150 63.200 0.082 0.000 1.111 133 S HN 0.017 nan 8.310 nan 0.000 0.465 134 A N 3.923 126.752 122.820 0.014 0.000 1.930 134 A HA -0.015 4.763 4.320 0.764 0.000 0.217 134 A C 1.932 179.522 177.584 0.009 0.000 1.175 134 A CA 1.578 53.625 52.037 0.017 0.000 0.627 134 A CB -0.504 18.500 19.000 0.007 0.000 0.815 134 A HN 0.903 nan 8.150 nan 0.000 0.443 135 E N 0.666 120.862 120.200 -0.006 0.000 2.106 135 E HA -0.134 4.674 4.350 0.764 0.000 0.192 135 E C 1.958 178.503 176.600 -0.092 0.000 0.984 135 E CA 1.005 57.387 56.400 -0.029 0.000 0.806 135 E CB -0.695 28.992 29.700 -0.021 0.000 0.750 135 E HN 0.647 nan 8.360 nan 0.000 0.458 136 L N -0.705 120.439 121.223 -0.131 0.000 2.131 136 L HA 0.037 4.835 4.340 0.764 0.000 0.206 136 L C 0.781 177.257 176.870 -0.656 0.000 1.087 136 L CA 0.721 55.335 54.840 -0.376 0.000 0.767 136 L CB -0.083 41.741 42.059 -0.393 0.000 0.917 136 L HN -0.046 nan 8.230 nan 0.000 0.441 137 F N 0.808 120.715 119.950 -0.072 0.000 2.449 137 F HA 0.327 5.312 4.527 0.763 0.000 0.329 137 F C -2.152 173.595 175.800 -0.088 0.000 1.245 137 F CA -2.377 55.591 58.000 -0.054 0.000 1.193 137 F CB 0.352 39.423 39.000 0.118 0.000 1.425 137 F HN -0.160 nan 8.300 nan 0.000 0.544 138 P HA 0.166 nan 4.420 nan 0.000 0.271 138 P C -0.221 177.001 177.300 -0.129 0.000 1.216 138 P CA 0.120 63.163 63.100 -0.096 0.000 0.776 138 P CB 1.807 33.419 31.700 -0.146 0.000 0.881 139 I N 3.836 124.354 120.570 -0.086 0.000 2.321 139 I HA 0.258 4.886 4.170 0.764 0.000 0.291 139 I C 0.161 176.177 176.117 -0.168 0.000 0.998 139 I CA -0.702 60.531 61.300 -0.112 0.000 1.227 139 I CB 0.853 38.818 38.000 -0.058 0.000 1.368 139 I HN 0.137 nan 8.210 nan 0.000 0.466 140 I N 7.641 128.064 120.570 -0.244 0.000 2.382 140 I HA 0.230 4.859 4.170 0.764 0.000 0.286 140 I C -0.244 175.764 176.117 -0.181 0.000 1.002 140 I CA -0.437 60.711 61.300 -0.254 0.000 1.135 140 I CB 1.655 39.376 38.000 -0.465 0.000 1.288 140 I HN 0.127 nan 8.210 nan 0.000 0.448 141 V N 5.037 124.901 119.914 -0.082 0.000 2.348 141 V HA 0.344 4.923 4.120 0.764 0.000 0.270 141 V C 0.434 176.587 176.094 0.098 0.000 1.037 141 V CA -0.455 61.818 62.300 -0.046 0.000 0.872 141 V CB 1.079 32.847 31.823 -0.092 0.000 1.002 141 V HN 0.743 nan 8.190 nan 0.000 0.464 142 S N 4.778 120.528 115.700 0.084 0.000 2.422 142 S HA 0.335 5.263 4.470 0.764 0.000 0.298 142 S C -0.365 174.449 174.600 0.356 0.000 1.118 142 S CA -0.429 57.939 58.200 0.281 0.000 1.083 142 S CB 0.607 63.951 63.200 0.240 0.000 0.971 142 S HN 0.802 nan 8.310 nan 0.000 0.478 143 Q N 3.463 123.450 119.800 0.310 0.000 2.307 143 Q HA 0.319 5.117 4.340 0.764 0.000 0.262 143 Q C -1.114 174.830 176.000 -0.092 0.000 0.961 143 Q CA -0.648 55.263 55.803 0.180 0.000 0.882 143 Q CB 1.306 30.222 28.738 0.296 0.000 1.264 143 Q HN 0.728 nan 8.270 nan 0.000 0.446 144 D N 0.727 120.955 120.400 -0.287 0.000 2.494 144 D HA 0.339 5.437 4.640 0.764 0.000 0.259 144 D C 0.357 176.547 176.300 -0.184 0.000 1.109 144 D CA -0.057 53.656 54.000 -0.479 0.000 1.040 144 D CB 1.027 41.364 40.800 -0.772 0.000 1.175 144 D HN 0.817 nan 8.370 nan 0.000 0.584 145 c N -0.700 117.808 118.600 -0.153 0.000 5.809 145 c HA -0.080 4.949 4.570 0.764 0.000 0.315 145 c C 1.650 175.731 174.090 -0.016 0.000 2.330 145 c CA 0.640 56.934 56.329 -0.060 0.000 2.087 145 c CB -2.162 40.334 42.510 -0.022 0.000 3.097 145 c HN 1.200 nan 8.230 nan 0.000 0.339 146 G N 0.244 109.033 108.800 -0.018 0.000 2.179 146 G HA2 -0.299 4.119 3.960 0.764 0.000 0.257 146 G HA3 -0.299 4.119 3.960 0.764 0.000 0.257 146 G C -0.077 174.855 174.900 0.053 0.000 1.010 146 G CA 0.846 45.946 45.100 0.001 0.000 0.736 146 G HN 1.211 nan 8.290 nan 0.000 0.513 147 H N 0.571 119.637 119.070 -0.008 0.000 3.017 147 H HA 0.207 5.219 4.556 0.760 0.000 0.276 147 H C 1.512 176.851 175.328 0.019 0.000 1.062 147 H CA 0.598 56.648 56.048 0.004 0.000 1.486 147 H CB 0.836 30.602 29.762 0.008 0.000 1.507 147 H HN 0.369 nan 8.280 nan 0.000 0.508 148 E N 4.100 124.178 120.200 -0.205 0.000 2.058 148 E HA -0.241 4.567 4.350 0.764 0.000 0.194 148 E C 1.926 178.473 176.600 -0.089 0.000 0.997 148 E CA 1.995 58.322 56.400 -0.123 0.000 0.801 148 E CB -0.061 29.559 29.700 -0.133 0.000 0.746 148 E HN 0.871 nan 8.360 nan 0.000 0.450 149 E N -1.116 118.958 120.200 -0.210 0.000 2.077 149 E HA -0.160 4.648 4.350 0.764 0.000 0.193 149 E C 1.755 178.432 176.600 0.129 0.000 0.989 149 E CA 1.727 58.110 56.400 -0.028 0.000 0.800 149 E CB -0.149 29.546 29.700 -0.009 0.000 0.746 149 E HN 0.288 nan 8.360 nan 0.000 0.452 150 T N 0.508 115.265 114.554 0.338 0.000 2.833 150 T HA -0.087 4.722 4.350 0.764 0.000 0.269 150 T C 1.779 176.560 174.700 0.134 0.000 1.054 150 T CA 1.057 63.305 62.100 0.247 0.000 1.135 150 T CB -0.201 68.817 68.868 0.250 0.000 0.869 150 T HN 0.335 nan 8.240 nan 0.000 0.466 151 A N 1.555 124.466 122.820 0.151 0.000 1.898 151 A HA -0.152 4.626 4.320 0.764 0.000 0.216 151 A C 2.285 179.947 177.584 0.130 0.000 1.181 151 A CA 1.383 53.532 52.037 0.187 0.000 0.620 151 A CB -0.567 18.553 19.000 0.199 0.000 0.819 151 A HN 0.550 nan 8.150 nan 0.000 0.442 152 Q N -0.429 119.424 119.800 0.089 0.000 2.079 152 Q HA -0.102 4.697 4.340 0.764 0.000 0.200 152 Q C 2.113 178.150 176.000 0.062 0.000 0.974 152 Q CA 1.541 57.383 55.803 0.066 0.000 0.840 152 Q CB -0.427 28.333 28.738 0.036 0.000 0.898 152 Q HN 0.467 nan 8.270 nan 0.000 0.430 153 V N 1.289 121.246 119.914 0.071 0.000 2.287 153 V HA -0.285 4.294 4.120 0.764 0.000 0.248 153 V C 2.152 178.351 176.094 0.175 0.000 1.053 153 V CA 1.754 64.114 62.300 0.101 0.000 1.027 153 V CB -0.495 31.395 31.823 0.112 0.000 0.646 153 V HN 0.342 nan 8.190 nan 0.000 0.447 154 I N 0.350 120.955 120.570 0.058 0.000 2.202 154 I HA -0.209 4.420 4.170 0.764 0.000 0.242 154 I C 2.691 178.845 176.117 0.062 0.000 1.091 154 I CA 1.448 62.718 61.300 -0.050 0.000 1.368 154 I CB -0.681 36.999 38.000 -0.533 0.000 1.058 154 I HN 0.275 nan 8.210 nan 0.000 0.410 155 A N 0.863 123.713 122.820 0.051 0.000 1.986 155 A HA -0.264 4.514 4.320 0.764 0.000 0.220 155 A C 2.456 180.102 177.584 0.103 0.000 1.171 155 A CA 2.261 54.374 52.037 0.128 0.000 0.640 155 A CB -0.938 18.146 19.000 0.140 0.000 0.811 155 A HN 0.556 nan 8.150 nan 0.000 0.451 156 S N -1.626 114.114 115.700 0.068 0.000 2.469 156 S HA -0.171 4.757 4.470 0.764 0.000 0.238 156 S C 1.570 176.099 174.600 -0.118 0.000 0.998 156 S CA 1.274 59.449 58.200 -0.042 0.000 0.957 156 S CB -0.785 62.344 63.200 -0.118 0.000 0.764 156 S HN 0.586 nan 8.310 nan 0.000 0.514 157 Y N 2.532 122.824 120.300 -0.013 0.000 2.561 157 Y HA 0.292 4.835 4.550 -0.012 0.000 0.291 157 Y C 2.161 178.062 175.900 0.002 0.000 1.141 157 Y CA -0.030 58.064 58.100 -0.011 0.000 1.303 157 Y CB -0.792 37.656 38.460 -0.021 0.000 1.015 157 Y HN 0.508 nan 8.280 nan 0.000 0.547 158 G N 0.581 109.455 108.800 0.124 0.000 2.596 158 G HA2 -0.446 3.972 3.960 0.764 0.000 0.295 158 G HA3 -0.446 3.972 3.960 0.764 0.000 0.295 158 G C 1.426 176.386 174.900 0.099 0.000 1.240 158 G CA 1.094 46.247 45.100 0.088 0.000 0.985 158 G HN 0.595 nan 8.290 nan 0.000 0.555 159 S N 0.507 116.251 115.700 0.073 0.000 2.547 159 S HA 0.277 5.205 4.470 0.764 0.000 0.235 159 S C 2.477 177.118 174.600 0.069 0.000 0.980 159 S CA 1.528 59.768 58.200 0.066 0.000 0.941 159 S CB -0.313 62.916 63.200 0.048 0.000 0.763 159 S HN 2.024 nan 8.310 nan 0.000 0.532 160 A N 1.164 124.039 122.820 0.091 0.000 2.070 160 A HA 0.351 5.129 4.320 0.764 0.000 0.220 160 A C 1.176 178.794 177.584 0.056 0.000 1.159 160 A CA 1.075 53.165 52.037 0.088 0.000 0.656 160 A CB -0.670 18.421 19.000 0.153 0.000 0.800 160 A HN 1.173 nan 8.150 nan 0.000 0.453 161 V N -5.436 114.513 119.914 0.059 0.000 3.160 161 V HA 0.739 5.318 4.120 0.764 0.000 0.310 161 V C -0.601 175.521 176.094 0.046 0.000 1.181 161 V CA -0.645 61.662 62.300 0.012 0.000 1.047 161 V CB 1.584 33.374 31.823 -0.055 0.000 1.068 161 V HN -0.067 nan 8.190 nan 0.000 0.441 162 T N 1.462 116.034 114.554 0.029 0.000 2.772 162 T HA 0.435 5.243 4.350 0.764 0.000 0.288 162 T C -0.757 174.027 174.700 0.141 0.000 0.994 162 T CA -0.018 62.135 62.100 0.088 0.000 0.951 162 T CB -0.113 68.791 68.868 0.060 0.000 0.933 162 T HN 0.938 nan 8.240 nan 0.000 0.447 163 H N 4.850 123.960 119.070 0.066 0.000 2.556 163 H HA 0.597 5.621 4.556 0.780 0.000 0.310 163 H C -0.252 175.147 175.328 0.119 0.000 1.057 163 H CA -0.962 55.129 56.048 0.073 0.000 1.264 163 H CB 0.424 30.226 29.762 0.067 0.000 1.404 163 H HN 0.613 nan 8.280 nan 0.000 0.462 164 I N 2.186 122.909 120.570 0.256 0.000 2.693 164 I HA 0.566 5.195 4.170 0.764 0.000 0.303 164 I C -1.006 175.216 176.117 0.174 0.000 1.025 164 I CA -1.277 60.157 61.300 0.224 0.000 1.086 164 I CB 2.438 40.684 38.000 0.410 0.000 1.268 164 I HN 0.488 nan 8.210 nan 0.000 0.440 165 R N 3.302 123.832 120.500 0.050 0.000 2.439 165 R HA 0.305 5.103 4.340 0.764 0.000 0.310 165 R C -0.697 175.264 176.300 -0.564 0.000 0.955 165 R CA -0.858 55.140 56.100 -0.171 0.000 0.853 165 R CB 1.745 31.913 30.300 -0.219 0.000 1.171 165 R HN 0.613 nan 8.270 nan 0.000 0.449 166 Q N 5.225 124.574 119.800 -0.752 0.000 2.262 166 Q HA -0.008 4.790 4.340 0.764 0.000 0.298 166 Q C -1.419 174.060 176.000 -0.869 0.000 1.083 166 Q CA -0.556 54.487 55.803 -1.267 0.000 0.962 166 Q CB 1.016 29.295 28.738 -0.764 0.000 1.104 166 Q HN 0.431 nan 8.270 nan 0.000 0.376 167 P HA -0.014 nan 4.420 nan 0.000 0.231 167 P C -0.160 176.965 177.300 -0.293 0.000 1.168 167 P CA 0.462 63.287 63.100 -0.460 0.000 0.779 167 P CB 0.495 31.993 31.700 -0.336 0.000 0.844 168 D N 0.430 120.654 120.400 -0.294 0.000 2.454 168 D HA 0.197 5.295 4.640 0.764 0.000 0.225 168 D C 0.764 176.985 176.300 -0.133 0.000 1.081 168 D CA -0.410 53.496 54.000 -0.157 0.000 0.864 168 D CB 0.277 41.019 40.800 -0.097 0.000 1.040 168 D HN -0.044 nan 8.370 nan 0.000 0.517 169 L N 2.198 123.355 121.223 -0.110 0.000 2.653 169 L HA 0.105 4.903 4.340 0.764 0.000 0.231 169 L C 1.114 177.954 176.870 -0.050 0.000 1.153 169 L CA -0.229 54.559 54.840 -0.087 0.000 0.933 169 L CB -0.317 41.690 42.059 -0.086 0.000 1.175 169 L HN 0.272 nan 8.230 nan 0.000 0.473 170 S N -0.550 115.127 115.700 -0.038 0.000 2.576 170 S HA 0.117 5.045 4.470 0.764 0.000 0.272 170 S C 0.426 175.020 174.600 -0.010 0.000 1.352 170 S CA -0.637 57.551 58.200 -0.020 0.000 1.021 170 S CB 0.775 63.968 63.200 -0.011 0.000 0.887 170 S HN 0.185 nan 8.310 nan 0.000 0.542 171 N N 0.565 119.260 118.700 -0.009 0.000 2.503 171 N HA 0.363 5.562 4.740 0.764 0.000 0.267 171 N C -0.424 175.084 175.510 -0.004 0.000 1.214 171 N CA -0.144 52.900 53.050 -0.010 0.000 0.959 171 N CB 0.286 38.763 38.487 -0.017 0.000 1.142 171 N HN 0.620 nan 8.380 nan 0.000 0.455 172 I N 0.799 121.361 120.570 -0.012 0.000 2.412 172 I HA 0.287 4.916 4.170 0.764 0.000 0.296 172 I C 0.287 176.356 176.117 -0.079 0.000 0.987 172 I CA -1.059 60.237 61.300 -0.007 0.000 1.180 172 I CB 1.593 39.626 38.000 0.054 0.000 1.340 172 I HN 0.390 nan 8.210 nan 0.000 0.455 173 A N 7.001 129.797 122.820 -0.041 0.000 2.410 173 A HA 0.462 5.240 4.320 0.764 0.000 0.292 173 A C 0.087 177.599 177.584 -0.121 0.000 1.232 173 A CA -0.421 51.582 52.037 -0.057 0.000 0.893 173 A CB -0.208 18.792 19.000 0.000 0.000 1.131 173 A HN 0.589 nan 8.150 nan 0.000 0.530 174 V N 1.184 120.948 119.914 -0.251 0.000 3.036 174 V HA 0.387 4.965 4.120 0.764 0.000 0.308 174 V C 0.277 176.361 176.094 -0.017 0.000 1.070 174 V CA -1.049 61.023 62.300 -0.379 0.000 1.056 174 V CB 0.685 32.210 31.823 -0.498 0.000 1.084 174 V HN 0.803 nan 8.190 nan 0.000 0.471 175 Q N 1.929 121.827 119.800 0.163 0.000 2.443 175 Q HA 0.267 5.065 4.340 0.764 0.000 0.232 175 Q C -1.623 174.403 176.000 0.043 0.000 1.026 175 Q CA -1.597 54.270 55.803 0.106 0.000 0.924 175 Q CB 0.608 29.410 28.738 0.106 0.000 1.256 175 Q HN 0.599 nan 8.270 nan 0.000 0.519 176 P HA -0.169 nan 4.420 nan 0.000 0.218 176 P C 0.384 177.694 177.300 0.016 0.000 1.146 176 P CA 1.420 64.528 63.100 0.013 0.000 0.813 176 P CB 0.178 31.881 31.700 0.005 0.000 0.778 177 D N -2.638 117.727 120.400 -0.058 0.000 2.339 177 D HA -0.090 5.009 4.640 0.764 0.000 0.217 177 D C 0.621 177.027 176.300 0.177 0.000 1.050 177 D CA 0.555 54.534 54.000 -0.034 0.000 0.856 177 D CB -1.089 39.610 40.800 -0.169 0.000 0.922 177 D HN 0.347 nan 8.370 nan 0.000 0.518 178 H N -0.722 118.527 119.070 0.299 0.000 2.475 178 H HA 0.344 5.359 4.556 0.765 0.000 0.276 178 H C 1.120 176.622 175.328 0.289 0.000 1.126 178 H CA -0.639 55.699 56.048 0.483 0.000 1.023 178 H CB 0.755 30.851 29.762 0.556 0.000 1.669 178 H HN -0.174 nan 8.280 nan 0.000 0.573 179 R N 1.473 122.121 120.500 0.246 0.000 2.103 179 R HA -0.108 4.690 4.340 0.764 0.000 0.242 179 R C 1.361 177.669 176.300 0.014 0.000 1.142 179 R CA 1.452 57.605 56.100 0.088 0.000 0.960 179 R CB 0.040 30.370 30.300 0.050 0.000 0.858 179 R HN 0.289 nan 8.270 nan 0.000 0.439 180 K N -0.999 119.341 120.400 -0.100 0.000 2.487 180 K HA 0.020 4.798 4.320 0.764 0.000 0.192 180 K C -0.049 176.237 176.600 -0.523 0.000 1.027 180 K CA 0.387 56.450 56.287 -0.372 0.000 1.054 180 K CB 0.331 32.485 32.500 -0.577 0.000 0.824 180 K HN 0.189 nan 8.250 nan 0.000 0.510 181 F N 0.390 120.494 119.950 0.256 0.000 2.850 181 F HA 0.187 5.172 4.527 0.763 0.000 0.329 181 F C 1.786 177.741 175.800 0.257 0.000 1.182 181 F CA -0.559 57.655 58.000 0.358 0.000 1.270 181 F CB 0.338 39.605 39.000 0.445 0.000 0.979 181 F HN -0.045 nan 8.300 nan 0.000 0.506 182 Q N 0.962 120.865 119.800 0.172 0.000 2.226 182 Q HA -0.104 4.695 4.340 0.764 0.000 0.204 182 Q C 2.425 178.492 176.000 0.112 0.000 0.975 182 Q CA 1.791 57.629 55.803 0.058 0.000 0.866 182 Q CB -0.183 28.530 28.738 -0.042 0.000 0.915 182 Q HN 0.605 nan 8.270 nan 0.000 0.440 183 G N -0.330 108.489 108.800 0.030 0.000 2.440 183 G HA2 -0.284 4.135 3.960 0.764 0.000 0.218 183 G HA3 -0.284 4.135 3.960 0.764 0.000 0.218 183 G C 0.794 175.617 174.900 -0.128 0.000 1.154 183 G CA 1.007 46.047 45.100 -0.100 0.000 0.767 183 G HN 0.459 nan 8.290 nan 0.000 0.552 184 Y N -0.852 119.465 120.300 0.030 0.000 2.274 184 Y HA -0.051 4.959 4.550 0.765 0.000 0.290 184 Y C 2.563 178.381 175.900 -0.137 0.000 1.145 184 Y CA 0.978 58.976 58.100 -0.170 0.000 1.203 184 Y CB -0.279 37.760 38.460 -0.702 0.000 0.984 184 Y HN 0.194 nan 8.280 nan 0.000 0.533 185 Y N 0.260 120.529 120.300 -0.051 0.000 2.263 185 Y HA -0.169 4.839 4.550 0.763 0.000 0.292 185 Y C 2.157 178.091 175.900 0.057 0.000 1.130 185 Y CA 1.062 59.153 58.100 -0.015 0.000 1.179 185 Y CB -0.367 38.102 38.460 0.015 0.000 0.998 185 Y HN -0.003 nan 8.280 nan 0.000 0.532 186 K N -0.099 120.428 120.400 0.213 0.000 2.097 186 K HA -0.131 4.648 4.320 0.764 0.000 0.205 186 K C 1.957 178.686 176.600 0.214 0.000 1.050 186 K CA 1.551 57.936 56.287 0.164 0.000 0.938 186 K CB -0.314 32.240 32.500 0.089 0.000 0.718 186 K HN 0.301 nan 8.250 nan 0.000 0.442 187 I N 1.087 121.782 120.570 0.209 0.000 2.179 187 I HA -0.280 4.349 4.170 0.764 0.000 0.242 187 I C 2.567 178.920 176.117 0.393 0.000 1.088 187 I CA 1.128 62.618 61.300 0.318 0.000 1.357 187 I CB -0.430 37.740 38.000 0.283 0.000 1.051 187 I HN 0.139 nan 8.210 nan 0.000 0.409 188 A N 0.958 123.967 122.820 0.314 0.000 1.877 188 A HA -0.267 4.511 4.320 0.764 0.000 0.216 188 A C 2.441 180.354 177.584 0.550 0.000 1.186 188 A CA 1.996 54.283 52.037 0.416 0.000 0.620 188 A CB -0.745 18.339 19.000 0.140 0.000 0.822 188 A HN 0.386 nan 8.150 nan 0.000 0.443 189 R N -1.155 119.572 120.500 0.377 0.000 2.103 189 R HA -0.243 4.556 4.340 0.764 0.000 0.242 189 R C 2.192 178.722 176.300 0.384 0.000 1.142 189 R CA 2.089 58.395 56.100 0.344 0.000 0.960 189 R CB -0.651 29.795 30.300 0.243 0.000 0.858 189 R HN 0.836 nan 8.270 nan 0.000 0.439 190 H N -1.274 117.949 119.070 0.255 0.000 2.321 190 H HA -0.180 4.832 4.556 0.761 0.000 0.300 190 H C 1.661 177.112 175.328 0.205 0.000 1.087 190 H CA 1.741 57.922 56.048 0.223 0.000 1.319 190 H CB -0.029 29.837 29.762 0.173 0.000 1.379 190 H HN 0.272 nan 8.280 nan 0.000 0.501 191 Y N 0.980 121.286 120.300 0.010 0.000 2.165 191 Y HA -0.247 4.764 4.550 0.767 0.000 0.286 191 Y C 3.035 178.707 175.900 -0.379 0.000 1.155 191 Y CA 1.807 59.742 58.100 -0.275 0.000 1.164 191 Y CB -0.412 37.900 38.460 -0.248 0.000 0.978 191 Y HN 0.169 nan 8.280 nan 0.000 0.513 192 R N -1.010 119.449 120.500 -0.068 0.000 2.083 192 R HA -0.260 4.538 4.340 0.764 0.000 0.237 192 R C 2.214 178.530 176.300 0.026 0.000 1.137 192 R CA 2.069 58.066 56.100 -0.171 0.000 0.951 192 R CB -0.869 29.411 30.300 -0.032 0.000 0.851 192 R HN 0.505 nan 8.270 nan 0.000 0.434 193 W N 0.692 121.990 121.300 -0.003 0.000 2.355 193 W HA -0.124 4.991 4.660 0.759 0.000 0.309 193 W C 2.087 178.562 176.519 -0.073 0.000 1.206 193 W CA 2.093 59.454 57.345 0.027 0.000 1.284 193 W CB -0.390 29.127 29.460 0.096 0.000 1.145 193 W HN 0.225 nan 8.180 nan 0.000 0.502 194 A N 0.212 123.001 122.820 -0.052 0.000 1.877 194 A HA -0.177 4.601 4.320 0.764 0.000 0.216 194 A C 2.070 179.267 177.584 -0.645 0.000 1.186 194 A CA 1.852 53.664 52.037 -0.375 0.000 0.620 194 A CB -1.121 17.610 19.000 -0.447 0.000 0.822 194 A HN 0.376 nan 8.150 nan 0.000 0.443 195 L N -0.699 120.050 121.223 -0.789 0.000 2.141 195 L HA -0.102 4.696 4.340 0.764 0.000 0.209 195 L C 2.768 179.070 176.870 -0.948 0.000 1.094 195 L CA 0.937 55.108 54.840 -1.116 0.000 0.763 195 L CB -0.665 40.291 42.059 -1.838 0.000 0.908 195 L HN 0.501 nan 8.230 nan 0.000 0.437 196 G N -1.196 107.271 108.800 -0.556 0.000 2.422 196 G HA2 -0.212 4.207 3.960 0.764 0.000 0.218 196 G HA3 -0.212 4.207 3.960 0.764 0.000 0.218 196 G C 1.536 176.262 174.900 -0.291 0.000 1.140 196 G CA 0.135 45.144 45.100 -0.151 0.000 0.775 196 G HN 0.240 nan 8.290 nan 0.000 0.545 197 Q N 0.139 119.624 119.800 -0.524 0.000 2.046 197 Q HA -0.021 4.778 4.340 0.764 0.000 0.200 197 Q C 2.748 178.657 176.000 -0.152 0.000 0.975 197 Q CA 0.612 56.156 55.803 -0.431 0.000 0.836 197 Q CB -0.331 28.026 28.738 -0.636 0.000 0.896 197 Q HN 0.394 nan 8.270 nan 0.000 0.428 198 I N -0.177 120.177 120.570 -0.361 0.000 2.179 198 I HA -0.233 4.396 4.170 0.764 0.000 0.242 198 I C 1.988 177.827 176.117 -0.463 0.000 1.088 198 I CA 1.512 62.541 61.300 -0.452 0.000 1.357 198 I CB -0.889 36.489 38.000 -1.036 0.000 1.051 198 I HN 0.113 nan 8.210 nan 0.000 0.409 199 F N -0.955 118.824 119.950 -0.286 0.000 2.698 199 F HA 0.015 5.003 4.527 0.769 0.000 0.295 199 F C 2.433 178.116 175.800 -0.195 0.000 1.124 199 F CA 0.337 58.190 58.000 -0.245 0.000 1.426 199 F CB -0.145 38.679 39.000 -0.293 0.000 1.120 199 F HN 0.116 nan 8.300 nan 0.000 0.583 200 H N -0.924 118.207 119.070 0.102 0.000 2.506 200 H HA 0.189 5.204 4.556 0.765 0.000 0.289 200 H C 1.443 176.725 175.328 -0.076 0.000 1.009 200 H CA 0.661 56.730 56.048 0.035 0.000 1.303 200 H CB -0.195 29.587 29.762 0.034 0.000 1.453 200 H HN 0.193 nan 8.280 nan 0.000 0.526 201 N N 0.334 119.005 118.700 -0.048 0.000 2.319 201 N HA -0.041 5.158 4.740 0.764 0.000 0.189 201 N C 1.675 176.974 175.510 -0.352 0.000 1.042 201 N CA 0.558 53.464 53.050 -0.239 0.000 0.879 201 N CB -0.343 37.913 38.487 -0.385 0.000 1.052 201 N HN 0.097 nan 8.380 nan 0.000 0.446 202 F N 1.161 120.938 119.950 -0.288 0.000 2.293 202 F HA 0.041 5.030 4.527 0.769 0.000 0.300 202 F C 1.018 176.468 175.800 -0.583 0.000 1.086 202 F CA 0.449 58.155 58.000 -0.489 0.000 1.375 202 F CB -0.472 38.160 39.000 -0.614 0.000 1.045 202 F HN 0.187 nan 8.300 nan 0.000 0.516 203 N N -0.467 118.119 118.700 -0.190 0.000 2.758 203 N HA -0.258 4.940 4.740 0.764 0.000 0.248 203 N C -0.735 174.716 175.510 -0.098 0.000 1.076 203 N CA -0.314 52.679 53.050 -0.095 0.000 0.696 203 N CB -1.222 37.215 38.487 -0.083 0.000 0.979 203 N HN 0.315 nan 8.380 nan 0.000 0.550 204 Y N -0.177 120.122 120.300 -0.001 0.000 2.301 204 Y HA 0.239 5.248 4.550 0.765 0.000 0.328 204 Y C -0.886 175.088 175.900 0.123 0.000 1.242 204 Y CA -1.497 56.580 58.100 -0.039 0.000 1.323 204 Y CB 0.573 38.895 38.460 -0.231 0.000 1.266 204 Y HN 0.131 nan 8.280 nan 0.000 0.527 205 P HA 0.129 nan 4.420 nan 0.000 0.236 205 P C -0.462 177.042 177.300 0.338 0.000 1.177 205 P CA 0.946 64.210 63.100 0.274 0.000 0.773 205 P CB 0.673 32.498 31.700 0.209 0.000 0.878 206 A N -1.093 121.920 122.820 0.323 0.000 2.515 206 A HA 0.726 5.504 4.320 0.764 0.000 0.292 206 A C -1.898 175.680 177.584 -0.010 0.000 1.065 206 A CA -0.088 52.129 52.037 0.300 0.000 0.641 206 A CB 0.872 19.975 19.000 0.172 0.000 1.306 206 A HN 0.169 nan 8.150 nan 0.000 0.441 207 A N -0.720 122.039 122.820 -0.102 0.000 2.594 207 A HA 0.653 5.432 4.320 0.764 0.000 0.296 207 A C -1.636 175.689 177.584 -0.431 0.000 1.061 207 A CA -0.262 51.544 52.037 -0.384 0.000 0.689 207 A CB 1.067 19.700 19.000 -0.611 0.000 1.280 207 A HN 1.763 nan 8.150 nan 0.000 0.406 208 V N 2.087 121.704 119.914 -0.495 0.000 2.347 208 V HA 0.396 4.974 4.120 0.764 0.000 0.280 208 V C -0.102 175.676 176.094 -0.527 0.000 1.021 208 V CA -0.497 61.446 62.300 -0.596 0.000 0.847 208 V CB 1.338 32.717 31.823 -0.741 0.000 0.990 208 V HN 0.678 nan 8.190 nan 0.000 0.444 209 V N 6.338 125.857 119.914 -0.660 0.000 2.432 209 V HA 0.388 4.967 4.120 0.764 0.000 0.271 209 V C -0.018 175.924 176.094 -0.253 0.000 1.046 209 V CA -0.279 61.673 62.300 -0.580 0.000 0.945 209 V CB 1.429 32.733 31.823 -0.864 0.000 0.992 209 V HN 0.592 nan 8.190 nan 0.000 0.471 210 V N 4.811 124.614 119.914 -0.185 0.000 2.482 210 V HA 0.349 4.928 4.120 0.764 0.000 0.295 210 V C 0.042 176.096 176.094 -0.066 0.000 1.026 210 V CA -0.805 61.453 62.300 -0.069 0.000 0.856 210 V CB 1.627 33.377 31.823 -0.122 0.000 1.001 210 V HN 0.909 nan 8.190 nan 0.000 0.424 211 E N 2.880 123.090 120.200 0.017 0.000 2.390 211 E HA 0.065 4.874 4.350 0.764 0.000 0.261 211 E C 0.471 177.040 176.600 -0.051 0.000 1.076 211 E CA -0.099 56.308 56.400 0.012 0.000 0.905 211 E CB 0.924 30.681 29.700 0.095 0.000 0.984 211 E HN 0.857 nan 8.360 nan 0.000 0.427 212 D N 1.755 122.127 120.400 -0.046 0.000 2.311 212 D HA -0.198 4.900 4.640 0.764 0.000 0.212 212 D C 0.496 176.740 176.300 -0.094 0.000 0.972 212 D CA 0.878 54.852 54.000 -0.043 0.000 0.887 212 D CB -0.096 40.697 40.800 -0.012 0.000 0.915 212 D HN 0.429 nan 8.370 nan 0.000 0.497 213 D N 0.187 120.412 120.400 -0.291 0.000 2.525 213 D HA 0.113 5.212 4.640 0.764 0.000 0.229 213 D C 0.245 175.895 176.300 -1.084 0.000 1.202 213 D CA -0.446 53.009 54.000 -0.908 0.000 0.828 213 D CB -0.402 39.989 40.800 -0.682 0.000 1.008 213 D HN 0.232 nan 8.370 nan 0.000 0.493 214 L N 0.256 121.238 121.223 -0.402 0.000 2.329 214 L HA 0.462 5.261 4.340 0.764 0.000 0.279 214 L C 0.057 177.006 176.870 0.131 0.000 1.014 214 L CA -0.960 53.813 54.840 -0.113 0.000 0.814 214 L CB 2.408 44.458 42.059 -0.016 0.000 1.257 214 L HN -0.042 nan 8.230 nan 0.000 0.424 215 E N 2.417 122.774 120.200 0.262 0.000 2.175 215 E HA 0.460 5.268 4.350 0.764 0.000 0.278 215 E C -0.850 175.820 176.600 0.116 0.000 0.969 215 E CA -0.793 55.755 56.400 0.245 0.000 0.796 215 E CB 1.992 31.872 29.700 0.300 0.000 1.104 215 E HN 0.436 nan 8.360 nan 0.000 0.395 216 V N 1.643 121.558 119.914 0.000 0.000 2.785 216 V HA 0.759 5.337 4.120 0.764 0.000 0.300 216 V C 0.348 176.517 176.094 0.125 0.000 1.062 216 V CA -0.545 61.699 62.300 -0.094 0.000 1.029 216 V CB 1.089 32.501 31.823 -0.686 0.000 1.024 216 V HN 0.781 nan 8.190 nan 0.000 0.477 217 A N 3.978 126.872 122.820 0.124 0.000 2.313 217 A HA 0.631 5.409 4.320 0.764 0.000 0.261 217 A C -1.221 176.251 177.584 -0.186 0.000 1.090 217 A CA -1.255 50.803 52.037 0.036 0.000 0.807 217 A CB -0.100 18.916 19.000 0.027 0.000 1.055 217 A HN 0.784 nan 8.150 nan 0.000 0.492 218 P HA -0.132 nan 4.420 nan 0.000 0.218 218 P C 0.093 177.325 177.300 -0.114 0.000 1.148 218 P CA 1.729 64.293 63.100 -0.893 0.000 0.822 218 P CB -0.002 31.506 31.700 -0.321 0.000 0.784 219 D N -2.113 118.246 120.400 -0.068 0.000 2.491 219 D HA -0.002 5.096 4.640 0.764 0.000 0.228 219 D C 1.199 177.538 176.300 0.066 0.000 1.183 219 D CA -0.684 53.224 54.000 -0.153 0.000 0.827 219 D CB -1.333 39.066 40.800 -0.669 0.000 0.989 219 D HN 0.101 nan 8.370 nan 0.000 0.494 220 F N 0.877 120.825 119.950 -0.004 0.000 2.069 220 F HA -0.117 4.875 4.527 0.775 0.000 0.298 220 F C 1.362 177.186 175.800 0.039 0.000 1.113 220 F CA 1.512 59.498 58.000 -0.022 0.000 1.214 220 F CB -0.176 38.727 39.000 -0.163 0.000 0.978 220 F HN -0.079 nan 8.300 nan 0.000 0.474 221 F N 0.610 120.625 119.950 0.108 0.000 2.163 221 F HA -0.069 4.908 4.527 0.750 0.000 0.297 221 F C 2.471 178.252 175.800 -0.031 0.000 1.094 221 F CA 1.309 59.175 58.000 -0.224 0.000 1.290 221 F CB -1.183 37.472 39.000 -0.575 0.000 1.017 221 F HN 0.022 nan 8.300 nan 0.000 0.483 222 E N 0.115 120.493 120.200 0.297 0.000 2.070 222 E HA -0.307 4.501 4.350 0.764 0.000 0.197 222 E C 2.127 178.833 176.600 0.176 0.000 1.004 222 E CA 1.633 58.202 56.400 0.280 0.000 0.805 222 E CB -0.783 29.065 29.700 0.246 0.000 0.744 222 E HN 0.459 nan 8.360 nan 0.000 0.451 223 Y N -0.089 120.116 120.300 -0.158 0.000 2.097 223 Y HA -0.217 4.790 4.550 0.761 0.000 0.282 223 Y C 1.818 177.376 175.900 -0.571 0.000 1.152 223 Y CA 2.101 59.826 58.100 -0.625 0.000 1.136 223 Y CB -0.741 37.182 38.460 -0.895 0.000 0.975 223 Y HN 0.138 nan 8.280 nan 0.000 0.498 224 F N -0.170 119.546 119.950 -0.390 0.000 2.259 224 F HA -0.140 4.845 4.527 0.763 0.000 0.298 224 F C 2.544 178.295 175.800 -0.082 0.000 1.088 224 F CA 1.309 59.081 58.000 -0.380 0.000 1.358 224 F CB -0.459 38.325 39.000 -0.360 0.000 1.040 224 F HN 0.109 nan 8.300 nan 0.000 0.505 225 Q N 0.867 120.819 119.800 0.252 0.000 2.230 225 Q HA -0.040 4.759 4.340 0.764 0.000 0.202 225 Q C 1.979 178.080 176.000 0.170 0.000 0.963 225 Q CA 1.494 57.462 55.803 0.275 0.000 0.866 225 Q CB -0.308 28.657 28.738 0.377 0.000 0.931 225 Q HN 0.309 nan 8.270 nan 0.000 0.452 226 A N -0.746 122.122 122.820 0.079 0.000 1.970 226 A HA -0.049 4.730 4.320 0.764 0.000 0.216 226 A C 2.096 179.659 177.584 -0.036 0.000 1.170 226 A CA 1.562 53.631 52.037 0.053 0.000 0.645 226 A CB -0.604 18.458 19.000 0.104 0.000 0.816 226 A HN 0.537 nan 8.150 nan 0.000 0.447 227 T N -4.475 109.977 114.554 -0.170 0.000 3.057 227 T HA -0.037 4.771 4.350 0.764 0.000 0.254 227 T C 1.674 176.346 174.700 -0.047 0.000 1.094 227 T CA 0.907 62.885 62.100 -0.203 0.000 1.088 227 T CB -0.469 68.112 68.868 -0.480 0.000 0.934 227 T HN 0.366 nan 8.240 nan 0.000 0.497 228 Y N 4.499 124.758 120.300 -0.069 0.000 2.128 228 Y HA -0.018 4.993 4.550 0.768 0.000 0.284 228 Y C -0.829 175.067 175.900 -0.008 0.000 1.154 228 Y CA 1.194 59.288 58.100 -0.010 0.000 1.149 228 Y CB -1.276 37.194 38.460 0.016 0.000 0.976 228 Y HN 0.196 nan 8.280 nan 0.000 0.505 229 P HA -0.187 nan 4.420 nan 0.000 0.220 229 P C 1.988 179.180 177.300 -0.180 0.000 1.148 229 P CA 1.454 64.418 63.100 -0.228 0.000 0.803 229 P CB -0.115 31.547 31.700 -0.063 0.000 0.782 230 L N -1.056 120.091 121.223 -0.126 0.000 2.072 230 L HA -0.109 4.689 4.340 0.764 0.000 0.205 230 L C 2.514 179.325 176.870 -0.098 0.000 1.079 230 L CA 0.916 55.694 54.840 -0.104 0.000 0.752 230 L CB -0.705 41.286 42.059 -0.113 0.000 0.906 230 L HN -0.035 nan 8.230 nan 0.000 0.436 231 L N 0.060 121.224 121.223 -0.100 0.000 2.083 231 L HA -0.230 4.568 4.340 0.764 0.000 0.209 231 L C 2.402 179.220 176.870 -0.086 0.000 1.083 231 L CA 1.809 56.621 54.840 -0.046 0.000 0.752 231 L CB -0.566 41.503 42.059 0.016 0.000 0.899 231 L HN 0.082 nan 8.230 nan 0.000 0.433 232 K N -1.117 119.152 120.400 -0.219 0.000 2.155 232 K HA 0.007 4.786 4.320 0.764 0.000 0.203 232 K C 1.813 178.345 176.600 -0.112 0.000 1.052 232 K CA 1.018 57.179 56.287 -0.211 0.000 0.948 232 K CB -0.027 32.239 32.500 -0.389 0.000 0.728 232 K HN 0.464 nan 8.250 nan 0.000 0.448 233 A N 0.517 123.277 122.820 -0.100 0.000 2.147 233 A HA -0.034 4.744 4.320 0.764 0.000 0.211 233 A C 0.312 177.880 177.584 -0.028 0.000 1.160 233 A CA 0.426 52.429 52.037 -0.056 0.000 0.781 233 A CB 0.290 19.258 19.000 -0.053 0.000 0.842 233 A HN 0.107 nan 8.150 nan 0.000 0.475 234 D N -0.432 119.954 120.400 -0.022 0.000 2.454 234 D HA 0.282 5.380 4.640 0.764 0.000 0.247 234 D C -2.029 174.285 176.300 0.024 0.000 1.129 234 D CA -2.056 51.944 54.000 0.000 0.000 0.877 234 D CB 1.634 42.429 40.800 -0.008 0.000 1.082 234 D HN 0.030 nan 8.370 nan 0.000 0.537 235 P HA -0.099 nan 4.420 nan 0.000 0.234 235 P C 0.893 178.224 177.300 0.051 0.000 1.167 235 P CA 0.485 63.612 63.100 0.044 0.000 0.763 235 P CB 0.212 31.930 31.700 0.030 0.000 0.835 236 S N -1.410 114.317 115.700 0.046 0.000 2.562 236 S HA 0.077 5.006 4.470 0.764 0.000 0.221 236 S C 0.816 175.458 174.600 0.070 0.000 0.975 236 S CA -0.179 58.047 58.200 0.044 0.000 0.918 236 S CB -0.731 62.501 63.200 0.054 0.000 0.772 236 S HN 0.065 nan 8.310 nan 0.000 0.531 237 L N 2.385 123.668 121.223 0.101 0.000 2.309 237 L HA 0.429 5.227 4.340 0.764 0.000 0.282 237 L C 0.569 177.621 176.870 0.302 0.000 1.036 237 L CA -0.854 54.089 54.840 0.173 0.000 0.806 237 L CB 1.395 43.517 42.059 0.105 0.000 1.220 237 L HN 0.552 nan 8.230 nan 0.000 0.429 238 W N 3.694 125.052 121.300 0.097 0.000 2.714 238 W HA 0.434 5.554 4.660 0.767 0.000 0.353 238 W C -0.449 176.199 176.519 0.215 0.000 0.999 238 W CA -1.324 56.095 57.345 0.123 0.000 1.629 238 W CB -0.665 28.848 29.460 0.087 0.000 1.106 238 W HN 0.526 nan 8.180 nan 0.000 0.545 239 c N 0.105 118.910 118.600 0.341 0.000 3.292 239 c HA 0.765 5.793 4.570 0.764 0.000 0.338 239 c C -1.368 172.901 174.090 0.299 0.000 1.323 239 c CA -0.641 55.863 56.329 0.291 0.000 1.232 239 c CB 1.440 44.102 42.510 0.254 0.000 1.517 239 c HN -0.051 nan 8.230 nan 0.000 0.470 240 V N 2.944 123.059 119.914 0.335 0.000 2.483 240 V HA 0.733 5.311 4.120 0.764 0.000 0.297 240 V C 0.078 176.448 176.094 0.460 0.000 1.027 240 V CA 0.075 62.530 62.300 0.259 0.000 0.855 240 V CB 1.472 33.350 31.823 0.091 0.000 0.995 240 V HN 1.107 nan 8.190 nan 0.000 0.424 241 S N 3.242 119.179 115.700 0.395 0.000 2.532 241 S HA 0.722 5.650 4.470 0.764 0.000 0.301 241 S C 0.973 175.862 174.600 0.481 0.000 1.083 241 S CA 0.187 58.676 58.200 0.483 0.000 1.025 241 S CB 2.011 65.400 63.200 0.314 0.000 1.056 241 S HN 0.970 nan 8.310 nan 0.000 0.494 242 A N 4.040 127.197 122.820 0.562 0.000 2.169 242 A HA 0.183 4.962 4.320 0.764 0.000 0.212 242 A C 0.554 178.304 177.584 0.277 0.000 1.153 242 A CA -0.168 52.081 52.037 0.354 0.000 0.756 242 A CB -0.087 19.230 19.000 0.528 0.000 0.813 242 A HN 0.811 nan 8.150 nan 0.000 0.471 243 W N 1.395 122.777 121.300 0.137 0.000 2.351 243 W HA 0.388 5.504 4.660 0.760 0.000 0.311 243 W C -0.919 175.638 176.519 0.063 0.000 1.168 243 W CA -0.725 56.672 57.345 0.087 0.000 1.200 243 W CB 0.784 30.301 29.460 0.095 0.000 1.221 243 W HN 0.212 nan 8.180 nan 0.000 0.519 244 N N 4.269 122.740 118.700 -0.380 0.000 2.501 244 N HA 0.037 5.236 4.740 0.764 0.000 0.245 244 N C 0.590 175.875 175.510 -0.374 0.000 0.974 244 N CA 0.015 52.917 53.050 -0.246 0.000 0.941 244 N CB 0.644 38.998 38.487 -0.221 0.000 1.122 244 N HN 0.378 nan 8.380 nan 0.000 0.507 245 D N 1.876 122.282 120.400 0.009 0.000 2.221 245 D HA -0.118 4.980 4.640 0.764 0.000 0.204 245 D C -0.134 176.263 176.300 0.162 0.000 0.982 245 D CA 1.020 55.154 54.000 0.223 0.000 0.857 245 D CB 0.381 41.294 40.800 0.189 0.000 0.934 245 D HN 0.551 nan 8.370 nan 0.000 0.475 246 N N 0.012 118.715 118.700 0.004 0.000 2.328 246 N HA 0.071 5.269 4.740 0.764 0.000 0.247 246 N C 0.877 176.342 175.510 -0.076 0.000 1.165 246 N CA -0.019 53.033 53.050 0.003 0.000 0.873 246 N CB 1.140 39.604 38.487 -0.038 0.000 1.125 246 N HN -0.024 nan 8.380 nan 0.000 0.513 247 G N 0.807 109.490 108.800 -0.195 0.000 3.397 247 G HA2 -0.022 4.396 3.960 0.764 0.000 0.248 247 G HA3 -0.022 4.396 3.960 0.764 0.000 0.248 247 G C 0.523 175.304 174.900 -0.199 0.000 1.284 247 G CA -0.127 44.839 45.100 -0.224 0.000 1.570 247 G HN 0.122 nan 8.290 nan 0.000 0.587 248 K N -0.137 120.184 120.400 -0.133 0.000 2.219 248 K HA 0.108 4.886 4.320 0.764 0.000 0.258 248 K C 1.145 177.701 176.600 -0.073 0.000 1.008 248 K CA -0.312 55.916 56.287 -0.099 0.000 0.928 248 K CB 1.425 33.875 32.500 -0.083 0.000 0.983 248 K HN 0.243 nan 8.250 nan 0.000 0.484 249 E N 1.323 121.489 120.200 -0.057 0.000 2.070 249 E HA -0.272 4.536 4.350 0.764 0.000 0.197 249 E C 1.049 177.619 176.600 -0.050 0.000 1.004 249 E CA 1.454 57.825 56.400 -0.048 0.000 0.805 249 E CB 0.258 29.938 29.700 -0.034 0.000 0.744 249 E HN 0.390 nan 8.360 nan 0.000 0.451 250 Q N -0.876 118.884 119.800 -0.067 0.000 2.444 250 Q HA 0.043 4.841 4.340 0.764 0.000 0.206 250 Q C 1.123 177.090 176.000 -0.055 0.000 0.948 250 Q CA 0.544 56.298 55.803 -0.080 0.000 0.946 250 Q CB 0.375 29.037 28.738 -0.126 0.000 1.027 250 Q HN 0.455 nan 8.270 nan 0.000 0.513 251 M N -0.000 119.592 119.600 -0.013 0.000 2.346 251 M HA 0.128 5.066 4.480 0.764 0.000 0.280 251 M C 0.090 176.436 176.300 0.078 0.000 1.075 251 M CA -0.120 55.222 55.300 0.069 0.000 0.989 251 M CB 1.125 33.773 32.600 0.081 0.000 1.447 251 M HN -0.150 nan 8.290 nan 0.000 0.511 252 V N -3.757 116.173 119.914 0.027 0.000 2.914 252 V HA 0.572 5.150 4.120 0.764 0.000 0.314 252 V C -1.074 175.033 176.094 0.022 0.000 1.084 252 V CA -0.967 61.352 62.300 0.032 0.000 0.963 252 V CB 2.251 34.074 31.823 0.001 0.000 1.025 252 V HN -0.035 nan 8.190 nan 0.000 0.432 253 D N 2.230 122.653 120.400 0.038 0.000 2.411 253 D HA 0.324 5.423 4.640 0.764 0.000 0.225 253 D C 1.053 177.360 176.300 0.012 0.000 1.156 253 D CA 0.268 54.282 54.000 0.023 0.000 0.874 253 D CB 1.424 42.246 40.800 0.036 0.000 1.034 253 D HN 0.644 nan 8.370 nan 0.000 0.502 254 S N 1.381 117.079 115.700 -0.003 0.000 2.547 254 S HA -0.128 4.800 4.470 0.764 0.000 0.235 254 S C 1.762 176.355 174.600 -0.012 0.000 0.980 254 S CA 0.811 59.006 58.200 -0.009 0.000 0.941 254 S CB 0.012 63.204 63.200 -0.013 0.000 0.763 254 S HN 0.609 nan 8.310 nan 0.000 0.532 255 S N 0.185 115.879 115.700 -0.010 0.000 2.575 255 S HA 0.225 5.153 4.470 0.764 0.000 0.215 255 S C 0.629 175.217 174.600 -0.019 0.000 0.966 255 S CA -0.109 58.082 58.200 -0.015 0.000 0.911 255 S CB 0.129 63.321 63.200 -0.014 0.000 0.780 255 S HN 0.040 nan 8.310 nan 0.000 0.514 256 K N 2.153 122.547 120.400 -0.011 0.000 3.237 256 K HA 0.314 5.092 4.320 0.764 0.000 0.197 256 K C -2.395 174.200 176.600 -0.009 0.000 1.133 256 K CA -1.667 54.613 56.287 -0.012 0.000 0.944 256 K CB 1.277 33.782 32.500 0.009 0.000 0.952 256 K HN 0.252 nan 8.250 nan 0.000 0.515 257 P HA -0.142 nan 4.420 nan 0.000 0.234 257 P C 0.747 178.013 177.300 -0.056 0.000 1.167 257 P CA 0.970 64.044 63.100 -0.043 0.000 0.763 257 P CB 0.437 32.093 31.700 -0.072 0.000 0.835 258 E N -0.260 119.881 120.200 -0.099 0.000 2.447 258 E HA -0.016 4.792 4.350 0.764 0.000 0.195 258 E C 0.707 177.391 176.600 0.140 0.000 1.028 258 E CA -0.258 56.060 56.400 -0.137 0.000 0.876 258 E CB -0.718 28.844 29.700 -0.230 0.000 0.885 258 E HN 0.161 nan 8.360 nan 0.000 0.500 259 L N 2.354 123.629 121.223 0.086 0.000 2.513 259 L HA 0.181 4.979 4.340 0.764 0.000 0.272 259 L C -0.465 176.482 176.870 0.128 0.000 1.187 259 L CA 0.249 55.130 54.840 0.069 0.000 0.895 259 L CB 0.157 42.210 42.059 -0.011 0.000 1.147 259 L HN 0.054 nan 8.230 nan 0.000 0.483 260 L N 5.356 126.668 121.223 0.147 0.000 2.303 260 L HA 0.599 5.397 4.340 0.764 0.000 0.266 260 L C -1.121 175.696 176.870 -0.089 0.000 1.011 260 L CA -0.929 53.988 54.840 0.129 0.000 0.818 260 L CB 1.739 43.880 42.059 0.137 0.000 1.326 260 L HN 0.471 nan 8.230 nan 0.000 0.435 261 Y N -0.875 119.425 120.300 -0.000 0.000 2.644 261 Y HA 0.547 5.555 4.550 0.763 0.000 0.338 261 Y C -0.466 175.195 175.900 -0.399 0.000 1.119 261 Y CA -0.997 57.012 58.100 -0.151 0.000 1.060 261 Y CB 1.735 40.141 38.460 -0.089 0.000 1.294 261 Y HN 0.316 nan 8.280 nan 0.000 0.472 262 R N 0.151 120.285 120.500 -0.610 0.000 2.540 262 R HA 0.708 5.507 4.340 0.764 0.000 0.287 262 R C -0.967 175.137 176.300 -0.327 0.000 0.980 262 R CA -0.717 54.957 56.100 -0.711 0.000 0.966 262 R CB 1.953 31.367 30.300 -1.476 0.000 1.106 262 R HN 0.670 nan 8.270 nan 0.000 0.480 263 T N -0.133 114.434 114.554 0.021 0.000 2.952 263 T HA 0.145 4.953 4.350 0.764 0.000 0.305 263 T C -0.233 174.707 174.700 0.399 0.000 1.064 263 T CA -0.752 61.522 62.100 0.290 0.000 1.008 263 T CB 1.325 70.347 68.868 0.257 0.000 1.078 263 T HN 0.467 nan 8.240 nan 0.000 0.459 264 D N 2.102 122.770 120.400 0.446 0.000 2.323 264 D HA 0.071 5.169 4.640 0.764 0.000 0.209 264 D C 0.243 176.676 176.300 0.221 0.000 0.973 264 D CA 0.581 54.758 54.000 0.295 0.000 0.874 264 D CB 0.143 41.096 40.800 0.255 0.000 0.930 264 D HN 0.474 nan 8.370 nan 0.000 0.521 265 F N 1.629 121.660 119.950 0.137 0.000 2.413 265 F HA 0.168 5.153 4.527 0.763 0.000 0.359 265 F C -0.115 175.804 175.800 0.198 0.000 1.122 265 F CA -1.122 56.945 58.000 0.111 0.000 1.160 265 F CB 0.299 39.341 39.000 0.069 0.000 1.146 265 F HN -0.290 nan 8.300 nan 0.000 0.514 266 F N 10.047 129.919 119.950 -0.131 0.000 2.538 266 F HA 0.249 5.234 4.527 0.763 0.000 0.382 266 F C -1.963 173.819 175.800 -0.031 0.000 1.069 266 F CA -2.343 55.628 58.000 -0.049 0.000 1.138 266 F CB 0.549 39.464 39.000 -0.141 0.000 1.068 266 F HN 0.389 nan 8.300 nan 0.000 0.556 267 P HA 0.195 nan 4.420 nan 0.000 0.228 267 P C 0.895 177.783 177.300 -0.688 0.000 1.166 267 P CA 1.179 64.123 63.100 -0.260 0.000 0.812 267 P CB 0.105 31.896 31.700 0.153 0.000 0.857 268 G N 0.714 108.690 108.800 -1.374 0.000 2.574 268 G HA2 -0.325 4.093 3.960 0.764 0.000 0.286 268 G HA3 -0.325 4.093 3.960 0.764 0.000 0.286 268 G C -0.348 174.487 174.900 -0.108 0.000 1.212 268 G CA -0.072 44.453 45.100 -0.960 0.000 0.979 268 G HN 0.320 nan 8.290 nan 0.000 0.557 269 L N -0.131 121.123 121.223 0.051 0.000 3.887 269 L HA 0.045 4.843 4.340 0.764 0.000 0.546 269 L C 1.261 178.338 176.870 0.345 0.000 1.196 269 L CA 1.094 55.968 54.840 0.056 0.000 0.777 269 L CB -1.849 39.887 42.059 -0.538 0.000 1.346 269 L HN 2.811 nan 8.230 nan 0.000 0.810 270 G N 0.592 109.678 108.800 0.476 0.000 2.894 270 G HA2 -0.072 4.346 3.960 0.764 0.000 0.263 270 G HA3 -0.072 4.346 3.960 0.764 0.000 0.263 270 G C -0.728 174.543 174.900 0.619 0.000 1.013 270 G CA -0.234 45.169 45.100 0.504 0.000 1.226 270 G HN 1.013 nan 8.290 nan 0.000 0.563 271 W N 2.288 123.691 121.300 0.172 0.000 3.138 271 W HA 0.723 5.843 4.660 0.767 0.000 0.331 271 W C -1.481 175.042 176.519 0.006 0.000 1.166 271 W CA -2.453 55.004 57.345 0.187 0.000 1.212 271 W CB 1.179 30.795 29.460 0.260 0.000 1.399 271 W HN 0.721 nan 8.180 nan 0.000 0.514 272 L N 5.745 127.069 121.223 0.168 0.000 2.289 272 L HA 0.716 5.514 4.340 0.764 0.000 0.285 272 L C -0.482 176.486 176.870 0.163 0.000 1.049 272 L CA -0.634 54.185 54.840 -0.036 0.000 0.804 272 L CB 1.155 43.251 42.059 0.061 0.000 1.195 272 L HN 0.506 nan 8.230 nan 0.000 0.428 273 L N 2.990 124.230 121.223 0.029 0.000 2.350 273 L HA 0.679 5.478 4.340 0.764 0.000 0.260 273 L C -1.456 175.498 176.870 0.140 0.000 1.015 273 L CA -0.985 53.943 54.840 0.146 0.000 0.821 273 L CB 1.853 44.005 42.059 0.155 0.000 1.370 273 L HN 0.538 nan 8.230 nan 0.000 0.416 274 L N 1.591 122.888 121.223 0.123 0.000 2.379 274 L HA 0.507 5.306 4.340 0.764 0.000 0.269 274 L C 1.562 178.345 176.870 -0.146 0.000 1.084 274 L CA -0.265 54.632 54.840 0.094 0.000 0.802 274 L CB 1.757 43.878 42.059 0.104 0.000 1.175 274 L HN 0.998 nan 8.230 nan 0.000 0.448 275 A N 1.096 123.793 122.820 -0.205 0.000 1.978 275 A HA -0.178 4.600 4.320 0.764 0.000 0.220 275 A C 1.910 179.325 177.584 -0.283 0.000 1.170 275 A CA 1.498 53.173 52.037 -0.604 0.000 0.636 275 A CB -0.379 18.556 19.000 -0.109 0.000 0.810 275 A HN 0.891 nan 8.150 nan 0.000 0.448 276 E N -0.711 119.436 120.200 -0.089 0.000 2.110 276 E HA -0.165 4.644 4.350 0.764 0.000 0.193 276 E C 1.838 178.437 176.600 -0.002 0.000 0.988 276 E CA 1.159 57.546 56.400 -0.021 0.000 0.804 276 E CB -0.289 29.425 29.700 0.024 0.000 0.745 276 E HN 0.561 nan 8.360 nan 0.000 0.458 277 L N -0.210 121.024 121.223 0.020 0.000 2.072 277 L HA -0.051 4.747 4.340 0.764 0.000 0.205 277 L C 1.932 178.863 176.870 0.102 0.000 1.079 277 L CA 1.613 56.517 54.840 0.107 0.000 0.752 277 L CB -0.563 41.599 42.059 0.171 0.000 0.906 277 L HN 0.362 nan 8.230 nan 0.000 0.436 278 W N 0.342 121.492 121.300 -0.249 0.000 2.350 278 W HA -0.262 4.860 4.660 0.770 0.000 0.289 278 W C 2.065 178.510 176.519 -0.124 0.000 1.215 278 W CA 1.422 58.606 57.345 -0.267 0.000 1.236 278 W CB -0.002 29.034 29.460 -0.707 0.000 1.130 278 W HN 0.382 nan 8.180 nan 0.000 0.541 279 A N 0.271 122.983 122.820 -0.180 0.000 1.972 279 A HA -0.265 4.514 4.320 0.764 0.000 0.219 279 A C 1.892 179.396 177.584 -0.134 0.000 1.169 279 A CA 1.915 53.854 52.037 -0.163 0.000 0.635 279 A CB -0.905 18.063 19.000 -0.053 0.000 0.810 279 A HN 0.498 nan 8.150 nan 0.000 0.446 280 E N -0.418 119.749 120.200 -0.056 0.000 2.076 280 E HA -0.059 4.749 4.350 0.764 0.000 0.190 280 E C 1.898 178.525 176.600 0.045 0.000 0.979 280 E CA 0.768 57.177 56.400 0.015 0.000 0.807 280 E CB -0.084 29.665 29.700 0.083 0.000 0.761 280 E HN 0.653 nan 8.360 nan 0.000 0.454 281 L N 0.271 121.521 121.223 0.045 0.000 2.102 281 L HA -0.022 4.776 4.340 0.764 0.000 0.202 281 L C 2.619 179.512 176.870 0.038 0.000 1.076 281 L CA 0.809 55.794 54.840 0.242 0.000 0.761 281 L CB -0.502 41.867 42.059 0.517 0.000 0.921 281 L HN 0.171 nan 8.230 nan 0.000 0.444 282 E N 1.044 120.847 120.200 -0.662 0.000 2.114 282 E HA -0.245 4.563 4.350 0.764 0.000 0.199 282 E C -0.611 175.866 176.600 -0.205 0.000 1.008 282 E CA 1.829 57.747 56.400 -0.802 0.000 0.810 282 E CB -0.620 28.305 29.700 -1.292 0.000 0.739 282 E HN 0.311 nan 8.360 nan 0.000 0.456 283 P HA -0.171 nan 4.420 nan 0.000 0.219 283 P C 0.289 177.634 177.300 0.074 0.000 1.146 283 P CA 1.824 64.919 63.100 -0.008 0.000 0.808 283 P CB -0.041 31.656 31.700 -0.005 0.000 0.779 284 K N -3.038 117.456 120.400 0.157 0.000 2.478 284 K HA 0.061 4.840 4.320 0.764 0.000 0.205 284 K C 0.121 176.811 176.600 0.150 0.000 1.033 284 K CA -0.493 55.927 56.287 0.221 0.000 1.091 284 K CB -0.276 32.428 32.500 0.340 0.000 0.844 284 K HN 0.031 nan 8.250 nan 0.000 0.507 285 W N 5.478 126.673 121.300 -0.175 0.000 2.385 285 W HA 0.011 5.129 4.660 0.764 0.000 0.336 285 W C -1.986 174.208 176.519 -0.541 0.000 1.351 285 W CA -0.856 56.212 57.345 -0.462 0.000 1.295 285 W CB 0.548 29.895 29.460 -0.189 0.000 1.239 285 W HN 0.131 nan 8.180 nan 0.000 0.565 286 P HA 0.022 nan 4.420 nan 0.000 0.274 286 P C 0.189 177.137 177.300 -0.587 0.000 1.256 286 P CA 0.129 62.638 63.100 -0.984 0.000 0.795 286 P CB 0.950 31.796 31.700 -1.423 0.000 1.038 287 K N -0.502 119.653 120.400 -0.407 0.000 2.365 287 K HA 0.303 5.081 4.320 0.764 0.000 0.197 287 K C 0.887 177.084 176.600 -0.673 0.000 1.042 287 K CA 0.549 56.616 56.287 -0.366 0.000 0.987 287 K CB -0.197 32.139 32.500 -0.273 0.000 0.779 287 K HN 0.646 nan 8.250 nan 0.000 0.484 288 A N -0.576 121.838 122.820 -0.676 0.000 2.586 288 A HA 0.568 5.347 4.320 0.764 0.000 0.291 288 A C -1.058 176.210 177.584 -0.525 0.000 1.062 288 A CA -0.947 50.611 52.037 -0.798 0.000 0.666 288 A CB 0.084 18.244 19.000 -1.400 0.000 1.281 288 A HN 0.186 nan 8.150 nan 0.000 0.421 289 F N 0.591 120.388 119.950 -0.255 0.000 2.891 289 F HA -0.242 4.743 4.527 0.764 0.000 0.272 289 F C 1.482 177.073 175.800 -0.348 0.000 1.004 289 F CA 1.357 59.160 58.000 -0.328 0.000 0.938 289 F CB -1.235 37.517 39.000 -0.414 0.000 0.939 289 F HN 0.884 nan 8.300 nan 0.000 0.833 290 W N 1.721 122.881 121.300 -0.233 0.000 2.363 290 W HA -0.196 4.923 4.660 0.764 0.000 0.296 290 W C 1.670 178.137 176.519 -0.087 0.000 1.212 290 W CA 1.716 58.837 57.345 -0.373 0.000 1.260 290 W CB -0.842 28.290 29.460 -0.546 0.000 1.131 290 W HN 0.464 nan 8.180 nan 0.000 0.530 291 D N 0.693 120.218 120.400 -1.458 0.000 2.117 291 D HA -0.235 4.863 4.640 0.764 0.000 0.198 291 D C 1.311 177.360 176.300 -0.419 0.000 0.982 291 D CA 1.664 54.986 54.000 -1.131 0.000 0.828 291 D CB -1.147 38.894 40.800 -1.265 0.000 0.967 291 D HN 0.020 nan 8.370 nan 0.000 0.464 292 D N -0.437 119.768 120.400 -0.325 0.000 2.224 292 D HA -0.072 5.026 4.640 0.764 0.000 0.205 292 D C 1.595 177.822 176.300 -0.122 0.000 0.965 292 D CA 0.422 54.291 54.000 -0.219 0.000 0.852 292 D CB -0.525 40.141 40.800 -0.224 0.000 0.947 292 D HN 0.403 nan 8.370 nan 0.000 0.494 293 W N 0.770 121.913 121.300 -0.262 0.000 2.388 293 W HA -0.037 5.081 4.660 0.763 0.000 0.294 293 W C 2.024 178.448 176.519 -0.159 0.000 1.212 293 W CA 0.970 58.193 57.345 -0.204 0.000 1.271 293 W CB -0.222 29.096 29.460 -0.235 0.000 1.126 293 W HN -0.160 nan 8.180 nan 0.000 0.535 294 M N 0.202 119.741 119.600 -0.101 0.000 2.394 294 M HA -0.081 4.857 4.480 0.764 0.000 0.264 294 M C 1.855 178.064 176.300 -0.152 0.000 1.073 294 M CA 1.332 56.488 55.300 -0.240 0.000 1.111 294 M CB -0.256 32.128 32.600 -0.361 0.000 1.401 294 M HN -0.096 nan 8.290 nan 0.000 0.448 295 R N -0.313 120.066 120.500 -0.201 0.000 2.276 295 R HA 0.058 4.856 4.340 0.764 0.000 0.203 295 R C 0.293 176.441 176.300 -0.254 0.000 1.017 295 R CA 0.279 56.245 56.100 -0.223 0.000 1.010 295 R CB 0.016 30.110 30.300 -0.344 0.000 0.900 295 R HN 0.323 nan 8.270 nan 0.000 0.469 296 R N 1.135 121.464 120.500 -0.285 0.000 2.641 296 R HA 0.035 4.833 4.340 0.764 0.000 0.269 296 R C -1.580 174.545 176.300 -0.292 0.000 1.074 296 R CA -1.340 54.593 56.100 -0.277 0.000 1.133 296 R CB 0.209 30.325 30.300 -0.306 0.000 1.029 296 R HN -0.020 nan 8.270 nan 0.000 0.488 297 P HA -0.124 nan 4.420 nan 0.000 0.221 297 P C 0.133 177.286 177.300 -0.245 0.000 1.150 297 P CA 1.221 64.184 63.100 -0.227 0.000 0.800 297 P CB 0.321 31.929 31.700 -0.154 0.000 0.787 298 E N -0.356 119.702 120.200 -0.237 0.000 2.265 298 E HA -0.174 4.635 4.350 0.764 0.000 0.196 298 E C 2.061 178.496 176.600 -0.276 0.000 0.996 298 E CA 1.224 57.494 56.400 -0.217 0.000 0.832 298 E CB -0.416 29.174 29.700 -0.184 0.000 0.756 298 E HN 0.281 nan 8.360 nan 0.000 0.491 299 Q N -0.843 118.723 119.800 -0.390 0.000 2.287 299 Q HA 0.197 4.995 4.340 0.764 0.000 0.201 299 Q C 2.006 177.759 176.000 -0.410 0.000 0.946 299 Q CA 0.783 56.350 55.803 -0.394 0.000 0.868 299 Q CB -0.039 28.323 28.738 -0.628 0.000 0.967 299 Q HN 0.079 nan 8.270 nan 0.000 0.516 300 R N 1.206 121.337 120.500 -0.614 0.000 2.073 300 R HA -0.072 4.726 4.340 0.764 0.000 0.234 300 R C -0.140 175.660 176.300 -0.834 0.000 1.134 300 R CA 1.157 56.557 56.100 -1.168 0.000 0.952 300 R CB 0.081 29.936 30.300 -0.742 0.000 0.850 300 R HN 0.035 nan 8.270 nan 0.000 0.433 301 K N -1.211 118.913 120.400 -0.461 0.000 3.257 301 K HA -0.184 4.595 4.320 0.764 0.000 0.270 301 K C 0.380 176.818 176.600 -0.270 0.000 0.984 301 K CA 0.285 56.394 56.287 -0.298 0.000 0.739 301 K CB -1.843 30.513 32.500 -0.241 0.000 1.351 301 K HN 0.729 nan 8.250 nan 0.000 0.463 302 G N -0.171 108.484 108.800 -0.242 0.000 2.196 302 G HA2 -0.401 4.017 3.960 0.764 0.000 0.268 302 G HA3 -0.401 4.017 3.960 0.764 0.000 0.268 302 G C 0.210 175.018 174.900 -0.154 0.000 0.975 302 G CA 0.966 45.984 45.100 -0.137 0.000 0.648 302 G HN 0.471 nan 8.290 nan 0.000 0.538 303 R N 0.298 120.589 120.500 -0.348 0.000 2.615 303 R HA 0.660 5.459 4.340 0.764 0.000 0.270 303 R C 0.562 176.727 176.300 -0.224 0.000 1.081 303 R CA 0.329 56.239 56.100 -0.315 0.000 1.154 303 R CB 0.889 30.897 30.300 -0.486 0.000 1.063 303 R HN 0.482 nan 8.270 nan 0.000 0.519 304 A N 1.078 123.934 122.820 0.061 0.000 2.344 304 A HA 0.662 5.441 4.320 0.764 0.000 0.307 304 A C -0.891 176.923 177.584 0.383 0.000 1.151 304 A CA -0.645 51.537 52.037 0.242 0.000 0.842 304 A CB 1.250 20.411 19.000 0.268 0.000 1.350 304 A HN 0.742 nan 8.150 nan 0.000 0.459 305 c N -0.711 118.099 118.600 0.351 0.000 2.719 305 c HA 0.712 5.741 4.570 0.764 0.000 0.327 305 c C 0.095 174.268 174.090 0.138 0.000 1.238 305 c CA -0.550 55.966 56.329 0.312 0.000 1.727 305 c CB 1.398 44.127 42.510 0.364 0.000 2.256 305 c HN 0.635 nan 8.230 nan 0.000 0.489 306 V N 2.602 122.574 119.914 0.096 0.000 2.567 306 V HA 0.693 5.272 4.120 0.764 0.000 0.289 306 V C -0.067 176.102 176.094 0.125 0.000 1.049 306 V CA -0.143 62.166 62.300 0.015 0.000 0.969 306 V CB 1.475 33.261 31.823 -0.063 0.000 0.995 306 V HN 1.036 nan 8.190 nan 0.000 0.471 307 R N 5.691 126.273 120.500 0.136 0.000 2.740 307 R HA 0.774 5.572 4.340 0.764 0.000 0.273 307 R C -3.171 173.236 176.300 0.178 0.000 0.998 307 R CA -1.841 54.366 56.100 0.178 0.000 0.900 307 R CB 1.734 32.134 30.300 0.166 0.000 1.223 307 R HN 0.409 nan 8.270 nan 0.000 0.466 308 P HA 0.227 nan 4.420 nan 0.000 0.285 308 P C -0.532 176.860 177.300 0.154 0.000 1.280 308 P CA -0.509 62.637 63.100 0.077 0.000 0.862 308 P CB 1.937 33.518 31.700 -0.199 0.000 1.153 309 E N 1.051 121.399 120.200 0.247 0.000 2.106 309 E HA -0.034 4.774 4.350 0.764 0.000 0.192 309 E C 0.161 176.795 176.600 0.057 0.000 0.984 309 E CA 1.374 57.924 56.400 0.251 0.000 0.806 309 E CB -0.312 29.557 29.700 0.282 0.000 0.750 309 E HN 0.418 nan 8.360 nan 0.000 0.458 310 I N 1.063 121.634 120.570 0.002 0.000 2.436 310 I HA 0.216 4.844 4.170 0.764 0.000 0.289 310 I C -0.375 175.665 176.117 -0.128 0.000 1.010 310 I CA -0.904 60.356 61.300 -0.067 0.000 1.098 310 I CB 2.044 40.016 38.000 -0.045 0.000 1.266 310 I HN -0.110 nan 8.210 nan 0.000 0.434 311 S N 4.551 120.139 115.700 -0.187 0.000 2.563 311 S HA 0.092 5.021 4.470 0.764 0.000 0.284 311 S C 0.924 175.458 174.600 -0.111 0.000 1.331 311 S CA -0.282 57.799 58.200 -0.198 0.000 1.047 311 S CB 0.673 63.651 63.200 -0.369 0.000 0.859 311 S HN 0.480 nan 8.310 nan 0.000 0.514 312 R N 0.881 121.348 120.500 -0.056 0.000 2.393 312 R HA 0.196 4.995 4.340 0.764 0.000 0.244 312 R C 0.344 176.784 176.300 0.234 0.000 0.920 312 R CA 0.140 56.260 56.100 0.033 0.000 1.076 312 R CB 0.127 30.368 30.300 -0.099 0.000 1.119 312 R HN 0.870 nan 8.270 nan 0.000 0.524 313 T N -2.514 112.185 114.554 0.243 0.000 2.868 313 T HA 0.688 5.496 4.350 0.764 0.000 0.306 313 T C -0.591 174.307 174.700 0.330 0.000 1.224 313 T CA -1.107 61.178 62.100 0.309 0.000 1.012 313 T CB 2.001 71.122 68.868 0.422 0.000 1.221 313 T HN 0.005 nan 8.240 nan 0.000 0.499 314 M N -0.677 119.127 119.600 0.340 0.000 2.520 314 M HA 0.781 5.719 4.480 0.764 0.000 0.283 314 M C -0.742 175.762 176.300 0.340 0.000 1.237 314 M CA -0.632 54.881 55.300 0.356 0.000 0.885 314 M CB 1.718 34.431 32.600 0.188 0.000 1.727 314 M HN 0.649 nan 8.290 nan 0.000 0.468 315 T N 1.826 116.581 114.554 0.335 0.000 2.855 315 T HA 0.769 5.577 4.350 0.764 0.000 0.281 315 T C -0.515 174.389 174.700 0.340 0.000 1.007 315 T CA -0.540 61.665 62.100 0.174 0.000 1.009 315 T CB 0.456 69.404 68.868 0.134 0.000 0.983 315 T HN 0.744 nan 8.240 nan 0.000 0.455 316 F N 1.134 121.244 119.950 0.268 0.000 2.729 316 F HA 0.505 5.488 4.527 0.759 0.000 0.315 316 F C 1.275 177.055 175.800 -0.034 0.000 1.102 316 F CA -0.961 57.166 58.000 0.213 0.000 1.204 316 F CB -0.081 38.982 39.000 0.105 0.000 1.052 316 F HN 0.589 nan 8.300 nan 0.000 0.551 317 G N 1.980 110.591 108.800 -0.316 0.000 3.003 317 G HA2 0.129 4.548 3.960 0.764 0.000 0.266 317 G HA3 0.129 4.548 3.960 0.764 0.000 0.266 317 G C 0.830 175.273 174.900 -0.762 0.000 0.755 317 G CA -0.410 44.449 45.100 -0.401 0.000 2.061 317 G HN 0.365 nan 8.290 nan 0.000 0.599 318 R N 0.129 120.038 120.500 -0.985 0.000 2.097 318 R HA -0.116 4.682 4.340 0.764 0.000 0.236 318 R C 1.120 177.125 176.300 -0.491 0.000 1.135 318 R CA 1.319 56.749 56.100 -1.117 0.000 0.934 318 R CB -0.116 29.878 30.300 -0.509 0.000 0.846 318 R HN 0.345 nan 8.270 nan 0.000 0.431 319 K N 0.875 121.114 120.400 -0.268 0.000 2.211 319 K HA 0.345 5.124 4.320 0.764 0.000 0.275 319 K C -0.423 176.108 176.600 -0.115 0.000 1.024 319 K CA 0.031 56.242 56.287 -0.126 0.000 0.887 319 K CB 1.680 34.138 32.500 -0.070 0.000 1.084 319 K HN 0.238 nan 8.250 nan 0.000 0.463 320 G N 1.275 110.029 108.800 -0.076 0.000 2.694 320 G HA2 0.157 4.575 3.960 0.764 0.000 0.246 320 G HA3 0.157 4.575 3.960 0.764 0.000 0.246 320 G C -0.169 174.688 174.900 -0.072 0.000 1.205 320 G CA -0.236 44.820 45.100 -0.073 0.000 0.891 320 G HN 0.291 nan 8.290 nan 0.000 0.515 321 V N 0.816 120.667 119.914 -0.105 0.000 2.221 321 V HA 0.025 4.604 4.120 0.764 0.000 0.242 321 V C 1.875 177.835 176.094 -0.223 0.000 1.041 321 V CA 1.992 64.168 62.300 -0.206 0.000 0.995 321 V CB -0.764 30.854 31.823 -0.342 0.000 0.635 321 V HN 0.556 nan 8.190 nan 0.000 0.448 322 S N -0.657 114.966 115.700 -0.129 0.000 2.576 322 S HA 0.108 5.036 4.470 0.764 0.000 0.272 322 S C 0.049 174.618 174.600 -0.052 0.000 1.352 322 S CA -0.372 57.819 58.200 -0.015 0.000 1.021 322 S CB 0.002 63.331 63.200 0.216 0.000 0.887 322 S HN 0.475 nan 8.310 nan 0.000 0.542 323 H N 0.471 119.664 119.070 0.205 0.000 2.603 323 H HA 0.180 5.195 4.556 0.764 0.000 0.370 323 H C 1.474 176.909 175.328 0.178 0.000 1.225 323 H CA -0.141 55.999 56.048 0.153 0.000 1.410 323 H CB 0.128 29.982 29.762 0.154 0.000 1.495 323 H HN 0.816 nan 8.280 nan 0.000 0.602 324 G N 0.440 109.402 108.800 0.270 0.000 3.061 324 G HA2 -0.131 4.288 3.960 0.764 0.000 0.208 324 G HA3 -0.131 4.288 3.960 0.764 0.000 0.208 324 G C 1.280 176.364 174.900 0.307 0.000 1.175 324 G CA 0.067 45.318 45.100 0.251 0.000 0.812 324 G HN 0.607 nan 8.290 nan 0.000 0.523 325 Q N -0.521 119.463 119.800 0.307 0.000 2.016 325 Q HA -0.095 4.703 4.340 0.764 0.000 0.200 325 Q C 1.997 178.200 176.000 0.338 0.000 0.978 325 Q CA 0.989 56.963 55.803 0.285 0.000 0.833 325 Q CB -0.259 28.630 28.738 0.251 0.000 0.895 325 Q HN 0.363 nan 8.270 nan 0.000 0.427 326 F N 0.310 120.388 119.950 0.213 0.000 2.171 326 F HA -0.178 4.807 4.527 0.764 0.000 0.300 326 F C 1.750 177.685 175.800 0.226 0.000 1.090 326 F CA 1.207 59.329 58.000 0.203 0.000 1.293 326 F CB -0.548 38.561 39.000 0.181 0.000 1.013 326 F HN 0.237 nan 8.300 nan 0.000 0.486 327 F N 0.780 120.766 119.950 0.060 0.000 2.186 327 F HA -0.157 4.828 4.527 0.763 0.000 0.299 327 F C 2.146 177.891 175.800 -0.092 0.000 1.090 327 F CA 1.878 59.838 58.000 -0.068 0.000 1.307 327 F CB -0.492 38.509 39.000 0.002 0.000 1.019 327 F HN -0.142 nan 8.300 nan 0.000 0.489 328 D N -0.226 120.277 120.400 0.172 0.000 2.183 328 D HA -0.115 4.984 4.640 0.764 0.000 0.203 328 D C 1.942 178.276 176.300 0.057 0.000 0.969 328 D CA 1.136 55.193 54.000 0.095 0.000 0.842 328 D CB -0.123 40.804 40.800 0.211 0.000 0.957 328 D HN 0.496 nan 8.370 nan 0.000 0.484 329 Q N -1.707 118.172 119.800 0.131 0.000 2.352 329 Q HA 0.034 4.832 4.340 0.764 0.000 0.212 329 Q C 0.972 177.161 176.000 0.315 0.000 0.888 329 Q CA 0.417 56.376 55.803 0.261 0.000 0.934 329 Q CB 0.961 29.832 28.738 0.221 0.000 1.093 329 Q HN 0.326 nan 8.270 nan 0.000 0.523 330 H N -0.850 118.190 119.070 -0.051 0.000 1.837 330 H HA 0.189 5.204 4.556 0.765 0.000 0.168 330 H C 1.545 176.726 175.328 -0.246 0.000 0.966 330 H CA 0.023 56.011 56.048 -0.100 0.000 1.037 330 H CB -0.157 29.430 29.762 -0.293 0.000 1.008 330 H HN -0.035 nan 8.280 nan 0.000 0.340 331 L N 1.786 122.653 121.223 -0.593 0.000 2.081 331 L HA -0.196 4.602 4.340 0.764 0.000 0.212 331 L C 2.270 178.777 176.870 -0.605 0.000 1.080 331 L CA 2.160 56.710 54.840 -0.483 0.000 0.754 331 L CB -0.503 41.329 42.059 -0.378 0.000 0.893 331 L HN 0.441 nan 8.230 nan 0.000 0.433 332 K N -0.297 119.426 120.400 -1.129 0.000 2.442 332 K HA -0.135 4.644 4.320 0.764 0.000 0.198 332 K C 1.481 177.598 176.600 -0.805 0.000 1.042 332 K CA 1.388 56.999 56.287 -1.127 0.000 0.958 332 K CB -0.294 31.381 32.500 -1.374 0.000 0.766 332 K HN 0.238 nan 8.250 nan 0.000 0.474 333 F N 1.333 121.072 119.950 -0.352 0.000 2.765 333 F HA 0.227 5.214 4.527 0.766 0.000 0.302 333 F C 0.460 176.092 175.800 -0.279 0.000 1.111 333 F CA -0.831 57.011 58.000 -0.264 0.000 1.359 333 F CB 0.334 39.188 39.000 -0.243 0.000 1.097 333 F HN -0.116 nan 8.300 nan 0.000 0.577 334 I N 2.340 122.768 120.570 -0.238 0.000 2.505 334 I HA -0.033 4.596 4.170 0.764 0.000 0.287 334 I C 0.570 176.534 176.117 -0.254 0.000 1.104 334 I CA -0.099 60.983 61.300 -0.363 0.000 1.387 334 I CB 0.017 37.577 38.000 -0.732 0.000 1.404 334 I HN 0.089 nan 8.210 nan 0.000 0.528 335 K N 6.031 126.311 120.400 -0.201 0.000 2.298 335 K HA 0.188 4.966 4.320 0.764 0.000 0.280 335 K C -0.620 175.910 176.600 -0.116 0.000 1.032 335 K CA -0.689 55.528 56.287 -0.118 0.000 0.958 335 K CB 0.799 33.250 32.500 -0.081 0.000 0.978 335 K HN 0.356 nan 8.250 nan 0.000 0.472 336 L N 4.600 125.795 121.223 -0.047 0.000 2.319 336 L HA 0.177 4.976 4.340 0.764 0.000 0.280 336 L C -0.281 176.580 176.870 -0.015 0.000 1.099 336 L CA 0.038 54.870 54.840 -0.013 0.000 0.828 336 L CB 0.486 42.573 42.059 0.048 0.000 1.150 336 L HN 0.684 nan 8.230 nan 0.000 0.442 337 N N 3.019 121.702 118.700 -0.030 0.000 2.458 337 N HA 0.011 5.210 4.740 0.764 0.000 0.258 337 N C 0.314 175.820 175.510 -0.006 0.000 1.219 337 N CA 0.486 53.517 53.050 -0.030 0.000 0.902 337 N CB 0.710 39.165 38.487 -0.053 0.000 1.076 337 N HN 0.596 nan 8.380 nan 0.000 0.455 338 Q N 1.073 120.874 119.800 0.002 0.000 2.322 338 Q HA 0.043 4.841 4.340 0.764 0.000 0.250 338 Q C -0.347 175.676 176.000 0.037 0.000 0.853 338 Q CA 0.197 56.017 55.803 0.028 0.000 0.951 338 Q CB 0.241 29.001 28.738 0.037 0.000 1.114 338 Q HN 0.736 nan 8.270 nan 0.000 0.523 339 Q N 0.765 120.574 119.800 0.016 0.000 2.322 339 Q HA 0.198 4.997 4.340 0.764 0.000 0.256 339 Q C -1.116 174.896 176.000 0.020 0.000 0.960 339 Q CA -0.422 55.399 55.803 0.031 0.000 0.934 339 Q CB 0.462 29.201 28.738 0.002 0.000 1.200 339 Q HN 0.004 nan 8.270 nan 0.000 0.435 340 F N 4.790 124.714 119.950 -0.043 0.000 2.541 340 F HA 0.180 5.163 4.527 0.760 0.000 0.378 340 F C -0.915 174.830 175.800 -0.092 0.000 1.068 340 F CA -0.074 57.898 58.000 -0.046 0.000 1.199 340 F CB 0.539 39.526 39.000 -0.022 0.000 1.091 340 F HN 0.260 nan 8.300 nan 0.000 0.555 341 V N 8.928 128.448 119.914 -0.657 0.000 2.417 341 V HA 0.298 4.876 4.120 0.764 0.000 0.291 341 V C -1.893 173.800 176.094 -0.668 0.000 1.024 341 V CA -1.580 60.349 62.300 -0.619 0.000 0.861 341 V CB 1.631 32.839 31.823 -1.025 0.000 0.985 341 V HN 0.614 nan 8.190 nan 0.000 0.436 342 P HA 0.165 nan 4.420 nan 0.000 0.225 342 P C 0.794 178.105 177.300 0.019 0.000 1.813 342 P CA -0.132 63.024 63.100 0.095 0.000 1.013 342 P CB -0.137 31.687 31.700 0.207 0.000 1.961 343 F N 1.011 120.957 119.950 -0.007 0.000 2.147 343 F HA -0.234 4.750 4.527 0.762 0.000 0.301 343 F C 2.577 178.415 175.800 0.063 0.000 1.084 343 F CA 2.223 60.242 58.000 0.031 0.000 1.268 343 F CB -1.435 37.584 39.000 0.032 0.000 1.009 343 F HN 0.185 nan 8.300 nan 0.000 0.486 344 T N -2.429 112.288 114.554 0.271 0.000 3.025 344 T HA -0.189 4.619 4.350 0.764 0.000 0.270 344 T C 1.386 176.177 174.700 0.152 0.000 1.126 344 T CA 1.133 63.351 62.100 0.197 0.000 1.105 344 T CB -0.330 68.654 68.868 0.194 0.000 0.884 344 T HN 0.430 nan 8.240 nan 0.000 0.522 345 Q N 0.174 120.057 119.800 0.139 0.000 2.282 345 Q HA 0.404 5.203 4.340 0.764 0.000 0.206 345 Q C 0.091 176.145 176.000 0.089 0.000 0.878 345 Q CA -0.135 55.728 55.803 0.101 0.000 0.944 345 Q CB 0.325 29.115 28.738 0.087 0.000 1.100 345 Q HN 0.541 nan 8.270 nan 0.000 0.509 346 L N 0.298 121.588 121.223 0.112 0.000 2.352 346 L HA 0.367 5.166 4.340 0.764 0.000 0.269 346 L C -0.014 176.938 176.870 0.138 0.000 1.034 346 L CA -0.990 53.919 54.840 0.115 0.000 0.806 346 L CB 0.811 42.953 42.059 0.139 0.000 1.244 346 L HN -0.095 nan 8.230 nan 0.000 0.447 347 D N 1.817 122.302 120.400 0.142 0.000 2.380 347 D HA 0.220 5.319 4.640 0.764 0.000 0.230 347 D C 0.161 176.610 176.300 0.248 0.000 1.154 347 D CA -0.042 54.049 54.000 0.152 0.000 0.859 347 D CB 0.904 41.779 40.800 0.125 0.000 1.045 347 D HN 0.374 nan 8.370 nan 0.000 0.495 348 L N 3.010 124.336 121.223 0.171 0.000 2.728 348 L HA 0.049 4.847 4.340 0.764 0.000 0.235 348 L C 1.967 178.798 176.870 -0.066 0.000 1.197 348 L CA -0.135 54.744 54.840 0.066 0.000 0.992 348 L CB -0.138 41.903 42.059 -0.031 0.000 1.263 348 L HN 0.307 nan 8.230 nan 0.000 0.484 349 S N -0.774 114.976 115.700 0.083 0.000 2.474 349 S HA -0.224 4.704 4.470 0.764 0.000 0.235 349 S C 1.867 176.516 174.600 0.082 0.000 0.997 349 S CA 0.630 58.862 58.200 0.054 0.000 0.949 349 S CB -0.607 62.645 63.200 0.085 0.000 0.766 349 S HN 0.678 nan 8.310 nan 0.000 0.517 350 Y N 0.856 121.197 120.300 0.069 0.000 2.497 350 Y HA 0.302 5.310 4.550 0.764 0.000 0.292 350 Y C 1.630 177.632 175.900 0.170 0.000 1.137 350 Y CA 0.184 58.349 58.100 0.108 0.000 1.285 350 Y CB -0.561 37.956 38.460 0.094 0.000 0.991 350 Y HN 0.195 nan 8.280 nan 0.000 0.556 351 L N 0.560 121.538 121.223 -0.408 0.000 2.509 351 L HA 0.045 4.843 4.340 0.764 0.000 0.222 351 L C 0.688 177.443 176.870 -0.192 0.000 1.123 351 L CA 0.159 54.765 54.840 -0.390 0.000 0.856 351 L CB -0.292 41.431 42.059 -0.560 0.000 0.985 351 L HN 0.263 nan 8.230 nan 0.000 0.456 352 Q N 0.301 120.059 119.800 -0.070 0.000 2.364 352 Q HA -0.092 4.706 4.340 0.764 0.000 0.267 352 Q C 0.970 177.005 176.000 0.059 0.000 0.999 352 Q CA 0.105 55.900 55.803 -0.013 0.000 0.886 352 Q CB 0.860 29.607 28.738 0.014 0.000 1.243 352 Q HN 0.160 nan 8.270 nan 0.000 0.415 353 Q N 2.480 122.315 119.800 0.059 0.000 2.062 353 Q HA -0.303 4.496 4.340 0.764 0.000 0.209 353 Q C 1.608 177.704 176.000 0.160 0.000 0.996 353 Q CA 2.123 58.001 55.803 0.126 0.000 0.859 353 Q CB 0.041 28.841 28.738 0.104 0.000 0.920 353 Q HN 0.776 nan 8.270 nan 0.000 0.415 354 E N -0.304 119.964 120.200 0.114 0.000 2.338 354 E HA -0.148 4.660 4.350 0.764 0.000 0.197 354 E C 1.408 178.081 176.600 0.122 0.000 1.007 354 E CA 1.182 57.646 56.400 0.107 0.000 0.849 354 E CB -0.075 29.669 29.700 0.075 0.000 0.774 354 E HN 0.475 nan 8.360 nan 0.000 0.506 355 A N 0.406 123.313 122.820 0.145 0.000 1.887 355 A HA 0.034 4.813 4.320 0.764 0.000 0.210 355 A C 2.037 179.746 177.584 0.208 0.000 1.221 355 A CA 0.537 52.667 52.037 0.156 0.000 0.635 355 A CB -0.885 18.210 19.000 0.158 0.000 0.881 355 A HN 0.222 nan 8.150 nan 0.000 0.456 356 Y N 1.523 121.892 120.300 0.116 0.000 2.081 356 Y HA -0.261 4.747 4.550 0.765 0.000 0.280 356 Y C 1.540 177.575 175.900 0.226 0.000 1.163 356 Y CA 2.353 60.542 58.100 0.148 0.000 1.135 356 Y CB -0.111 38.368 38.460 0.031 0.000 0.970 356 Y HN 0.343 nan 8.280 nan 0.000 0.498 357 D N -0.822 119.807 120.400 0.381 0.000 2.378 357 D HA -0.112 4.987 4.640 0.764 0.000 0.222 357 D C 2.077 178.488 176.300 0.185 0.000 0.980 357 D CA 0.615 54.810 54.000 0.325 0.000 0.907 357 D CB -0.105 40.874 40.800 0.298 0.000 0.899 357 D HN 0.318 nan 8.370 nan 0.000 0.527 358 R N 0.387 120.970 120.500 0.139 0.000 2.084 358 R HA -0.023 4.775 4.340 0.764 0.000 0.209 358 R C 0.883 177.215 176.300 0.052 0.000 1.173 358 R CA 0.613 56.763 56.100 0.084 0.000 1.053 358 R CB 0.132 30.476 30.300 0.074 0.000 0.948 358 R HN -0.066 nan 8.270 nan 0.000 0.460 359 D N 0.586 121.016 120.400 0.050 0.000 2.077 359 D HA -0.136 4.962 4.640 0.764 0.000 0.196 359 D C 1.660 177.932 176.300 -0.046 0.000 0.986 359 D CA 1.135 55.141 54.000 0.011 0.000 0.829 359 D CB -0.576 40.248 40.800 0.039 0.000 0.983 359 D HN 0.110 nan 8.370 nan 0.000 0.453 360 F N 1.314 121.103 119.950 -0.268 0.000 2.095 360 F HA -0.164 4.822 4.527 0.765 0.000 0.298 360 F C 2.081 177.757 175.800 -0.207 0.000 1.104 360 F CA 1.025 58.797 58.000 -0.380 0.000 1.232 360 F CB -0.136 38.296 39.000 -0.948 0.000 0.987 360 F HN -0.112 nan 8.300 nan 0.000 0.475 361 L N -0.069 121.122 121.223 -0.053 0.000 2.083 361 L HA -0.177 4.621 4.340 0.764 0.000 0.209 361 L C 2.713 179.574 176.870 -0.015 0.000 1.083 361 L CA 1.799 56.648 54.840 0.015 0.000 0.752 361 L CB -2.242 39.916 42.059 0.165 0.000 0.899 361 L HN 0.291 nan 8.230 nan 0.000 0.433 362 A N -0.429 122.364 122.820 -0.045 0.000 1.898 362 A HA -0.218 4.560 4.320 0.764 0.000 0.216 362 A C 2.519 180.029 177.584 -0.122 0.000 1.181 362 A CA 1.360 53.374 52.037 -0.038 0.000 0.620 362 A CB -0.518 18.465 19.000 -0.029 0.000 0.819 362 A HN 0.297 nan 8.150 nan 0.000 0.442 363 R N -0.240 120.117 120.500 -0.238 0.000 2.083 363 R HA -0.125 4.673 4.340 0.764 0.000 0.237 363 R C 2.011 178.055 176.300 -0.425 0.000 1.137 363 R CA 2.019 57.931 56.100 -0.314 0.000 0.951 363 R CB -0.487 29.566 30.300 -0.412 0.000 0.851 363 R HN 0.333 nan 8.270 nan 0.000 0.434 364 V N -0.041 119.462 119.914 -0.685 0.000 2.261 364 V HA -0.245 4.333 4.120 0.764 0.000 0.246 364 V C 1.700 177.431 176.094 -0.605 0.000 1.047 364 V CA 1.742 63.526 62.300 -0.859 0.000 1.015 364 V CB -0.568 30.629 31.823 -1.043 0.000 0.642 364 V HN 0.371 nan 8.190 nan 0.000 0.446 365 Y N 0.570 120.730 120.300 -0.233 0.000 2.529 365 Y HA 0.209 5.218 4.550 0.764 0.000 0.290 365 Y C 2.185 178.023 175.900 -0.103 0.000 1.177 365 Y CA 0.665 58.684 58.100 -0.135 0.000 1.305 365 Y CB -0.282 38.116 38.460 -0.104 0.000 1.047 365 Y HN 0.269 nan 8.280 nan 0.000 0.522 366 G N -0.405 108.368 108.800 -0.044 0.000 2.796 366 G HA2 0.236 4.654 3.960 0.764 0.000 0.210 366 G HA3 0.236 4.654 3.960 0.764 0.000 0.210 366 G C 0.669 175.536 174.900 -0.055 0.000 1.146 366 G CA 0.310 45.388 45.100 -0.036 0.000 0.779 366 G HN 0.301 nan 8.290 nan 0.000 0.535 367 A N 1.568 124.332 122.820 -0.094 0.000 2.407 367 A HA 0.577 5.356 4.320 0.764 0.000 0.248 367 A C -1.796 175.758 177.584 -0.050 0.000 1.082 367 A CA -0.997 50.999 52.037 -0.068 0.000 0.785 367 A CB 0.287 19.252 19.000 -0.059 0.000 1.020 367 A HN 0.197 nan 8.150 nan 0.000 0.489 368 P HA 0.067 nan 4.420 nan 0.000 0.272 368 P C -0.745 176.536 177.300 -0.031 0.000 1.223 368 P CA -0.099 62.984 63.100 -0.027 0.000 0.784 368 P CB 0.589 32.274 31.700 -0.025 0.000 0.923 369 Q N 1.025 120.812 119.800 -0.022 0.000 2.243 369 Q HA 0.489 5.287 4.340 0.764 0.000 0.252 369 Q C -1.282 174.700 176.000 -0.029 0.000 0.909 369 Q CA -0.684 55.106 55.803 -0.021 0.000 0.922 369 Q CB 0.735 29.473 28.738 0.000 0.000 1.215 369 Q HN 0.314 nan 8.270 nan 0.000 0.427 370 L N 2.845 124.041 121.223 -0.046 0.000 2.408 370 L HA 0.337 5.135 4.340 0.764 0.000 0.268 370 L C -1.143 175.672 176.870 -0.092 0.000 0.986 370 L CA -0.271 54.533 54.840 -0.060 0.000 0.820 370 L CB 2.284 44.303 42.059 -0.066 0.000 1.303 370 L HN 0.676 nan 8.230 nan 0.000 0.411 371 Q N 1.836 121.580 119.800 -0.093 0.000 2.286 371 Q HA 0.030 4.828 4.340 0.764 0.000 0.290 371 Q C 1.097 176.968 176.000 -0.215 0.000 1.049 371 Q CA 0.628 56.349 55.803 -0.138 0.000 0.923 371 Q CB 1.280 29.961 28.738 -0.096 0.000 1.183 371 Q HN 0.668 nan 8.270 nan 0.000 0.383 372 V N 2.998 122.684 119.914 -0.381 0.000 2.317 372 V HA -0.341 4.238 4.120 0.764 0.000 0.251 372 V C 1.914 177.833 176.094 -0.292 0.000 1.065 372 V CA 2.665 64.691 62.300 -0.458 0.000 1.049 372 V CB -0.154 31.134 31.823 -0.892 0.000 0.651 372 V HN 0.902 nan 8.190 nan 0.000 0.450 373 E N 0.236 120.304 120.200 -0.221 0.000 2.110 373 E HA -0.229 4.579 4.350 0.764 0.000 0.193 373 E C 2.184 178.732 176.600 -0.088 0.000 0.988 373 E CA 1.783 58.107 56.400 -0.126 0.000 0.804 373 E CB -0.305 29.343 29.700 -0.086 0.000 0.745 373 E HN 0.670 nan 8.360 nan 0.000 0.458 374 K N -0.577 119.769 120.400 -0.090 0.000 2.148 374 K HA -0.062 4.716 4.320 0.764 0.000 0.204 374 K C 2.058 178.632 176.600 -0.043 0.000 1.050 374 K CA 1.187 57.441 56.287 -0.055 0.000 0.942 374 K CB 0.030 32.498 32.500 -0.054 0.000 0.724 374 K HN 0.035 nan 8.250 nan 0.000 0.446 375 V N 1.189 121.049 119.914 -0.089 0.000 2.323 375 V HA -0.199 4.380 4.120 0.764 0.000 0.244 375 V C 2.365 178.462 176.094 0.004 0.000 1.041 375 V CA 1.455 63.709 62.300 -0.076 0.000 1.025 375 V CB -0.455 31.245 31.823 -0.205 0.000 0.656 375 V HN 0.295 nan 8.190 nan 0.000 0.451 376 R N 0.543 120.985 120.500 -0.097 0.000 2.103 376 R HA -0.193 4.606 4.340 0.764 0.000 0.242 376 R C 2.216 178.645 176.300 0.215 0.000 1.142 376 R CA 2.181 58.315 56.100 0.056 0.000 0.960 376 R CB -0.471 29.800 30.300 -0.047 0.000 0.858 376 R HN 0.700 nan 8.270 nan 0.000 0.439 377 T N -2.336 112.274 114.554 0.093 0.000 3.107 377 T HA 0.050 4.859 4.350 0.764 0.000 0.249 377 T C 0.435 175.177 174.700 0.069 0.000 1.096 377 T CA 0.205 62.349 62.100 0.073 0.000 1.012 377 T CB -0.030 68.856 68.868 0.030 0.000 0.977 377 T HN 0.280 nan 8.240 nan 0.000 0.527 378 N N 1.483 120.242 118.700 0.098 0.000 2.780 378 N HA -0.134 5.064 4.740 0.764 0.000 0.248 378 N C -0.899 174.630 175.510 0.030 0.000 1.102 378 N CA 0.811 53.904 53.050 0.071 0.000 0.697 378 N CB -1.579 36.937 38.487 0.050 0.000 1.028 378 N HN 0.712 nan 8.380 nan 0.000 0.554 379 D N 0.465 120.876 120.400 0.018 0.000 2.348 379 D HA 0.374 5.472 4.640 0.764 0.000 0.249 379 D C 0.415 176.714 176.300 -0.003 0.000 1.110 379 D CA 0.082 54.084 54.000 0.003 0.000 0.967 379 D CB 0.532 41.329 40.800 -0.005 0.000 1.139 379 D HN 0.152 nan 8.370 nan 0.000 0.466 380 R N 1.720 122.216 120.500 -0.007 0.000 3.333 380 R HA -0.185 4.614 4.340 0.764 0.000 0.256 380 R C 0.636 176.931 176.300 -0.010 0.000 1.010 380 R CA 0.422 56.515 56.100 -0.010 0.000 0.680 380 R CB -1.862 28.428 30.300 -0.016 0.000 1.102 380 R HN 0.617 nan 8.270 nan 0.000 0.440 381 K N 1.076 121.472 120.400 -0.006 0.000 2.442 381 K HA -0.143 4.635 4.320 0.764 0.000 0.198 381 K C 1.772 178.365 176.600 -0.011 0.000 1.044 381 K CA 1.326 57.609 56.287 -0.006 0.000 0.948 381 K CB 0.081 32.578 32.500 -0.005 0.000 0.762 381 K HN 0.464 nan 8.250 nan 0.000 0.472 382 E N 1.174 121.367 120.200 -0.012 0.000 2.409 382 E HA -0.164 4.645 4.350 0.764 0.000 0.198 382 E C 0.154 176.744 176.600 -0.017 0.000 1.024 382 E CA 0.659 57.050 56.400 -0.014 0.000 0.861 382 E CB -0.160 29.532 29.700 -0.013 0.000 0.788 382 E HN 0.328 nan 8.360 nan 0.000 0.521 383 L N 1.873 123.084 121.223 -0.019 0.000 2.352 383 L HA 0.328 5.126 4.340 0.764 0.000 0.272 383 L C 1.416 178.268 176.870 -0.029 0.000 1.109 383 L CA -0.229 54.596 54.840 -0.025 0.000 0.952 383 L CB 0.958 43.000 42.059 -0.028 0.000 1.314 383 L HN 0.048 nan 8.230 nan 0.000 0.427 384 G N 1.871 110.654 108.800 -0.028 0.000 2.625 384 G HA2 -0.131 4.287 3.960 0.764 0.000 0.214 384 G HA3 -0.131 4.287 3.960 0.764 0.000 0.214 384 G C 0.491 175.363 174.900 -0.047 0.000 1.132 384 G CA 0.232 45.313 45.100 -0.032 0.000 0.782 384 G HN 0.608 nan 8.290 nan 0.000 0.538 385 E N -0.343 119.826 120.200 -0.050 0.000 2.294 385 E HA 0.424 5.233 4.350 0.764 0.000 0.272 385 E C -0.823 175.742 176.600 -0.058 0.000 0.896 385 E CA -0.729 55.631 56.400 -0.066 0.000 0.802 385 E CB 1.931 31.614 29.700 -0.030 0.000 1.267 385 E HN 0.088 nan 8.360 nan 0.000 0.406 386 V N 1.203 121.061 119.914 -0.094 0.000 3.158 386 V HA 0.743 5.321 4.120 0.764 0.000 0.311 386 V C -0.886 175.173 176.094 -0.058 0.000 1.181 386 V CA -1.146 61.113 62.300 -0.069 0.000 1.054 386 V CB 1.988 33.763 31.823 -0.081 0.000 1.085 386 V HN 0.677 nan 8.190 nan 0.000 0.446 387 R N 0.551 121.023 120.500 -0.046 0.000 2.480 387 R HA 0.782 5.581 4.340 0.764 0.000 0.306 387 R C -1.873 174.411 176.300 -0.026 0.000 0.958 387 R CA -0.494 55.585 56.100 -0.035 0.000 0.861 387 R CB 2.039 32.285 30.300 -0.090 0.000 1.171 387 R HN 0.754 nan 8.270 nan 0.000 0.445 388 V N 5.090 125.013 119.914 0.015 0.000 2.328 388 V HA 0.223 4.801 4.120 0.764 0.000 0.278 388 V C -0.201 176.000 176.094 0.179 0.000 1.021 388 V CA -0.500 61.823 62.300 0.039 0.000 0.838 388 V CB 1.326 33.155 31.823 0.010 0.000 0.999 388 V HN 0.749 nan 8.190 nan 0.000 0.447 389 Q N 4.863 124.769 119.800 0.177 0.000 2.256 389 Q HA 0.472 5.270 4.340 0.764 0.000 0.254 389 Q C -1.332 174.927 176.000 0.431 0.000 0.916 389 Q CA -0.607 55.321 55.803 0.208 0.000 0.932 389 Q CB 1.263 30.074 28.738 0.122 0.000 1.207 389 Q HN 0.791 nan 8.270 nan 0.000 0.426 390 Y N 0.670 121.193 120.300 0.372 0.000 2.446 390 Y HA 0.595 5.603 4.550 0.764 0.000 0.338 390 Y C 0.323 176.382 175.900 0.266 0.000 1.055 390 Y CA -0.476 57.802 58.100 0.298 0.000 1.101 390 Y CB 1.594 40.229 38.460 0.292 0.000 1.221 390 Y HN 0.584 nan 8.280 nan 0.000 0.460 391 T N -1.393 113.385 114.554 0.372 0.000 2.955 391 T HA 0.561 5.370 4.350 0.764 0.000 0.251 391 T C 0.594 175.536 174.700 0.402 0.000 1.002 391 T CA 0.290 62.571 62.100 0.301 0.000 0.970 391 T CB 0.092 69.068 68.868 0.179 0.000 1.091 391 T HN 1.033 nan 8.240 nan 0.000 0.495 392 G N 1.044 110.037 108.800 0.321 0.000 2.949 392 G HA2 0.509 4.928 3.960 0.764 0.000 0.285 392 G HA3 0.509 4.928 3.960 0.764 0.000 0.285 392 G C 0.479 175.131 174.900 -0.413 0.000 1.395 392 G CA -0.709 44.434 45.100 0.071 0.000 0.901 392 G HN 0.230 nan 8.290 nan 0.000 0.519 393 R N -0.574 119.220 120.500 -1.176 0.000 2.092 393 R HA -0.025 4.773 4.340 0.764 0.000 0.231 393 R C 1.016 177.021 176.300 -0.493 0.000 1.119 393 R CA 1.688 56.979 56.100 -1.348 0.000 0.970 393 R CB -0.330 29.145 30.300 -1.374 0.000 0.864 393 R HN 0.376 nan 8.270 nan 0.000 0.440 394 D N 1.547 121.724 120.400 -0.371 0.000 2.117 394 D HA -0.120 4.978 4.640 0.764 0.000 0.198 394 D C 2.242 178.371 176.300 -0.284 0.000 0.982 394 D CA 1.972 55.823 54.000 -0.249 0.000 0.828 394 D CB -0.125 40.561 40.800 -0.189 0.000 0.967 394 D HN 0.426 nan 8.370 nan 0.000 0.464 395 S N 0.456 115.952 115.700 -0.340 0.000 2.383 395 S HA -0.162 4.766 4.470 0.764 0.000 0.227 395 S C 2.030 176.180 174.600 -0.750 0.000 1.026 395 S CA 0.358 58.142 58.200 -0.693 0.000 0.981 395 S CB -0.847 61.983 63.200 -0.617 0.000 0.818 395 S HN 0.249 nan 8.310 nan 0.000 0.472 396 F N 3.062 122.740 119.950 -0.453 0.000 2.046 396 F HA -0.029 4.956 4.527 0.763 0.000 0.297 396 F C 2.249 177.880 175.800 -0.282 0.000 1.123 396 F CA 1.714 59.442 58.000 -0.453 0.000 1.199 396 F CB -0.455 38.268 39.000 -0.462 0.000 0.972 396 F HN 0.050 nan 8.300 nan 0.000 0.474 397 K N 0.160 120.337 120.400 -0.372 0.000 2.097 397 K HA -0.135 4.644 4.320 0.764 0.000 0.206 397 K C 2.271 178.687 176.600 -0.307 0.000 1.049 397 K CA 1.133 57.206 56.287 -0.355 0.000 0.933 397 K CB -0.524 31.907 32.500 -0.115 0.000 0.717 397 K HN 0.413 nan 8.250 nan 0.000 0.442 398 A N 1.054 123.721 122.820 -0.255 0.000 1.872 398 A HA -0.064 4.714 4.320 0.764 0.000 0.214 398 A C 1.985 179.607 177.584 0.063 0.000 1.187 398 A CA 0.986 52.966 52.037 -0.094 0.000 0.614 398 A CB -0.752 18.211 19.000 -0.063 0.000 0.826 398 A HN 0.220 nan 8.150 nan 0.000 0.442 399 F N 0.101 119.942 119.950 -0.181 0.000 2.134 399 F HA -0.162 4.823 4.527 0.764 0.000 0.299 399 F C 2.957 178.602 175.800 -0.259 0.000 1.097 399 F CA 0.343 58.245 58.000 -0.163 0.000 1.264 399 F CB -0.244 38.716 39.000 -0.067 0.000 1.001 399 F HN 0.328 nan 8.300 nan 0.000 0.479 400 A N 0.676 123.335 122.820 -0.269 0.000 1.865 400 A HA -0.275 4.503 4.320 0.764 0.000 0.217 400 A C 2.127 179.552 177.584 -0.266 0.000 1.191 400 A CA 2.116 53.901 52.037 -0.419 0.000 0.623 400 A CB -0.801 17.713 19.000 -0.810 0.000 0.826 400 A HN 0.324 nan 8.150 nan 0.000 0.444 401 K N -0.472 119.804 120.400 -0.207 0.000 2.057 401 K HA -0.049 4.730 4.320 0.764 0.000 0.207 401 K C 2.093 178.648 176.600 -0.076 0.000 1.049 401 K CA 1.218 57.432 56.287 -0.121 0.000 0.931 401 K CB -0.341 32.104 32.500 -0.092 0.000 0.714 401 K HN 0.363 nan 8.250 nan 0.000 0.440 402 A N 0.746 123.531 122.820 -0.059 0.000 1.972 402 A HA -0.085 4.694 4.320 0.764 0.000 0.219 402 A C 1.787 179.317 177.584 -0.091 0.000 1.169 402 A CA 1.240 53.247 52.037 -0.050 0.000 0.635 402 A CB -0.339 18.636 19.000 -0.041 0.000 0.810 402 A HN 0.349 nan 8.150 nan 0.000 0.446 403 L N -1.816 119.312 121.223 -0.159 0.000 2.640 403 L HA 0.316 5.114 4.340 0.764 0.000 0.230 403 L C 1.421 178.318 176.870 0.045 0.000 1.123 403 L CA 0.405 55.107 54.840 -0.230 0.000 0.900 403 L CB 0.070 41.899 42.059 -0.384 0.000 1.146 403 L HN 0.516 nan 8.230 nan 0.000 0.484 404 G N 0.600 109.377 108.800 -0.038 0.000 2.136 404 G HA2 -0.226 4.192 3.960 0.764 0.000 0.242 404 G HA3 -0.226 4.192 3.960 0.764 0.000 0.242 404 G C 0.091 174.899 174.900 -0.153 0.000 0.989 404 G CA 0.003 45.078 45.100 -0.042 0.000 0.682 404 G HN 0.096 nan 8.290 nan 0.000 0.522 405 V N 1.773 121.510 119.914 -0.295 0.000 2.686 405 V HA 0.569 5.147 4.120 0.764 0.000 0.295 405 V C 1.207 177.178 176.094 -0.205 0.000 1.057 405 V CA -0.878 61.214 62.300 -0.346 0.000 1.012 405 V CB 1.632 33.133 31.823 -0.536 0.000 1.006 405 V HN 0.363 nan 8.190 nan 0.000 0.477 406 M N 4.442 123.946 119.600 -0.160 0.000 2.269 406 M HA 0.075 5.013 4.480 0.764 0.000 0.350 406 M C 0.732 176.959 176.300 -0.122 0.000 1.429 406 M CA -0.174 55.016 55.300 -0.183 0.000 1.063 406 M CB 0.265 32.681 32.600 -0.306 0.000 1.841 406 M HN 0.848 nan 8.290 nan 0.000 0.455 407 D N 1.227 121.572 120.400 -0.092 0.000 2.369 407 D HA 0.020 5.118 4.640 0.764 0.000 0.211 407 D C 0.007 176.368 176.300 0.102 0.000 1.077 407 D CA -0.167 53.806 54.000 -0.045 0.000 0.842 407 D CB -0.142 40.574 40.800 -0.140 0.000 0.947 407 D HN 0.496 nan 8.370 nan 0.000 0.509 408 D N 0.760 121.186 120.400 0.043 0.000 2.383 408 D HA 0.313 5.411 4.640 0.764 0.000 0.248 408 D C -0.194 176.164 176.300 0.097 0.000 1.170 408 D CA -0.468 53.562 54.000 0.050 0.000 0.977 408 D CB 1.430 42.213 40.800 -0.029 0.000 1.120 408 D HN 0.018 nan 8.370 nan 0.000 0.481 409 L N -0.228 121.054 121.223 0.098 0.000 2.401 409 L HA 0.380 5.179 4.340 0.764 0.000 0.266 409 L C -0.164 176.773 176.870 0.111 0.000 0.991 409 L CA -0.855 54.056 54.840 0.118 0.000 0.818 409 L CB 2.211 44.333 42.059 0.105 0.000 1.321 409 L HN 0.150 nan 8.230 nan 0.000 0.413 410 K N 1.503 122.005 120.400 0.170 0.000 2.394 410 K HA 0.452 5.230 4.320 0.764 0.000 0.260 410 K C 0.074 176.626 176.600 -0.080 0.000 0.967 410 K CA -0.436 55.859 56.287 0.014 0.000 0.855 410 K CB 1.683 34.142 32.500 -0.069 0.000 1.101 410 K HN 0.604 nan 8.250 nan 0.000 0.433 411 S N 1.557 117.204 115.700 -0.088 0.000 3.533 411 S HA -0.232 4.696 4.470 0.764 0.000 0.347 411 S C 1.004 175.551 174.600 -0.088 0.000 1.101 411 S CA 1.328 59.467 58.200 -0.101 0.000 1.009 411 S CB -1.318 61.788 63.200 -0.156 0.000 0.916 411 S HN 1.079 nan 8.310 nan 0.000 0.496 412 G N -1.926 106.857 108.800 -0.030 0.000 2.199 412 G HA2 -0.291 4.127 3.960 0.764 0.000 0.254 412 G HA3 -0.291 4.127 3.960 0.764 0.000 0.254 412 G C 0.082 174.922 174.900 -0.100 0.000 0.982 412 G CA -0.009 45.088 45.100 -0.005 0.000 0.632 412 G HN 1.250 nan 8.290 nan 0.000 0.529 413 V N 3.599 123.377 119.914 -0.225 0.000 2.432 413 V HA 0.498 5.077 4.120 0.764 0.000 0.275 413 V C -1.175 174.939 176.094 0.033 0.000 1.043 413 V CA -1.357 60.735 62.300 -0.345 0.000 0.925 413 V CB 1.536 33.072 31.823 -0.480 0.000 0.985 413 V HN 0.245 nan 8.190 nan 0.000 0.466 414 P HA 0.230 nan 4.420 nan 0.000 0.276 414 P C -0.537 176.662 177.300 -0.168 0.000 1.252 414 P CA -0.745 62.326 63.100 -0.049 0.000 0.802 414 P CB 0.755 32.390 31.700 -0.109 0.000 1.035 415 R N 1.497 121.741 120.500 -0.428 0.000 2.480 415 R HA 0.151 4.949 4.340 0.764 0.000 0.303 415 R C 1.091 177.220 176.300 -0.286 0.000 0.985 415 R CA 0.836 56.452 56.100 -0.806 0.000 1.051 415 R CB -1.087 28.925 30.300 -0.480 0.000 0.935 415 R HN 0.772 nan 8.270 nan 0.000 0.410 416 A N 1.800 124.516 122.820 -0.174 0.000 2.945 416 A HA -0.180 4.599 4.320 0.764 0.000 0.263 416 A C 0.908 178.587 177.584 0.158 0.000 1.293 416 A CA 1.266 53.344 52.037 0.068 0.000 0.944 416 A CB -1.975 17.035 19.000 0.017 0.000 1.093 416 A HN 0.866 nan 8.150 nan 0.000 0.786 417 G N -2.007 106.907 108.800 0.189 0.000 2.503 417 G HA2 0.477 4.896 3.960 0.764 0.000 0.257 417 G HA3 0.477 4.896 3.960 0.764 0.000 0.257 417 G C -0.678 174.440 174.900 0.364 0.000 1.214 417 G CA 0.302 45.560 45.100 0.263 0.000 0.839 417 G HN 1.274 nan 8.290 nan 0.000 0.559 418 Y N 1.005 121.420 120.300 0.190 0.000 2.332 418 Y HA 0.395 5.403 4.550 0.764 0.000 0.325 418 Y C 0.872 176.751 175.900 -0.034 0.000 1.054 418 Y CA -1.057 57.142 58.100 0.164 0.000 1.119 418 Y CB 1.106 39.694 38.460 0.214 0.000 1.168 418 Y HN 0.812 nan 8.280 nan 0.000 0.439 419 R N 3.996 124.041 120.500 -0.759 0.000 3.516 419 R HA -0.250 4.549 4.340 0.764 0.000 0.271 419 R C 1.049 176.326 176.300 -1.705 0.000 1.098 419 R CA 1.186 56.318 56.100 -1.613 0.000 0.732 419 R CB -1.794 27.900 30.300 -1.010 0.000 1.152 419 R HN 1.453 nan 8.270 nan 0.000 0.455 420 G N -0.410 107.894 108.800 -0.828 0.000 2.205 420 G HA2 -0.333 4.085 3.960 0.764 0.000 0.261 420 G HA3 -0.333 4.085 3.960 0.764 0.000 0.261 420 G C 0.311 175.250 174.900 0.064 0.000 0.980 420 G CA 0.364 45.285 45.100 -0.297 0.000 0.632 420 G HN 0.402 nan 8.290 nan 0.000 0.533 421 I N 1.456 122.053 120.570 0.045 0.000 2.352 421 I HA 0.421 5.050 4.170 0.764 0.000 0.290 421 I C 0.363 176.689 176.117 0.348 0.000 1.036 421 I CA -0.730 60.710 61.300 0.233 0.000 1.336 421 I CB 1.608 39.736 38.000 0.214 0.000 1.407 421 I HN -0.111 nan 8.210 nan 0.000 0.497 422 V N 5.718 125.881 119.914 0.415 0.000 2.347 422 V HA 0.312 4.891 4.120 0.764 0.000 0.280 422 V C 0.193 176.579 176.094 0.486 0.000 1.021 422 V CA -0.362 62.184 62.300 0.410 0.000 0.847 422 V CB 1.389 33.459 31.823 0.411 0.000 0.990 422 V HN 0.724 nan 8.190 nan 0.000 0.444 423 T N 6.857 121.639 114.554 0.381 0.000 2.794 423 T HA 0.820 5.629 4.350 0.764 0.000 0.280 423 T C -0.583 174.251 174.700 0.224 0.000 0.987 423 T CA -0.155 62.096 62.100 0.251 0.000 0.993 423 T CB 0.735 69.831 68.868 0.379 0.000 0.939 423 T HN 0.598 nan 8.240 nan 0.000 0.449 424 F N 1.029 120.959 119.950 -0.034 0.000 2.817 424 F HA 0.779 5.764 4.527 0.764 0.000 0.317 424 F C -2.210 173.594 175.800 0.008 0.000 1.168 424 F CA -1.685 56.306 58.000 -0.015 0.000 0.911 424 F CB 0.777 39.785 39.000 0.013 0.000 1.337 424 F HN 0.332 nan 8.300 nan 0.000 0.464 425 L N 1.851 123.188 121.223 0.190 0.000 2.309 425 L HA 0.657 5.456 4.340 0.764 0.000 0.282 425 L C -1.562 175.475 176.870 0.277 0.000 1.036 425 L CA -0.543 54.352 54.840 0.091 0.000 0.806 425 L CB 1.505 43.600 42.059 0.060 0.000 1.220 425 L HN 0.649 nan 8.230 nan 0.000 0.429 426 F N 4.449 124.415 119.950 0.025 0.000 2.612 426 F HA 0.451 5.436 4.527 0.764 0.000 0.332 426 F C 0.273 176.080 175.800 0.013 0.000 1.167 426 F CA -0.635 57.418 58.000 0.088 0.000 0.970 426 F CB 0.550 39.638 39.000 0.146 0.000 1.234 426 F HN 0.555 nan 8.300 nan 0.000 0.453 427 R N 3.871 124.128 120.500 -0.405 0.000 3.416 427 R HA -0.218 4.581 4.340 0.764 0.000 0.263 427 R C 1.013 177.256 176.300 -0.094 0.000 1.053 427 R CA 0.871 56.808 56.100 -0.273 0.000 0.705 427 R CB -1.996 28.134 30.300 -0.284 0.000 1.124 427 R HN 1.423 nan 8.270 nan 0.000 0.444 428 G N -0.317 108.443 108.800 -0.066 0.000 2.179 428 G HA2 -0.390 4.028 3.960 0.764 0.000 0.260 428 G HA3 -0.390 4.028 3.960 0.764 0.000 0.260 428 G C 0.129 175.017 174.900 -0.020 0.000 0.977 428 G CA 0.517 45.596 45.100 -0.036 0.000 0.641 428 G HN 0.478 nan 8.290 nan 0.000 0.533 429 R N 0.037 120.536 120.500 -0.002 0.000 2.460 429 R HA 0.599 5.398 4.340 0.764 0.000 0.303 429 R C 0.166 176.417 176.300 -0.081 0.000 0.968 429 R CA -1.030 55.057 56.100 -0.023 0.000 0.889 429 R CB 0.652 30.956 30.300 0.007 0.000 1.123 429 R HN 0.116 nan 8.270 nan 0.000 0.455 430 R N 3.077 123.501 120.500 -0.127 0.000 2.316 430 R HA 0.221 5.020 4.340 0.764 0.000 0.314 430 R C -1.456 174.597 176.300 -0.412 0.000 1.069 430 R CA -0.017 55.943 56.100 -0.234 0.000 0.959 430 R CB 0.668 30.869 30.300 -0.164 0.000 0.987 430 R HN 0.283 nan 8.270 nan 0.000 0.446 431 V N 5.761 125.269 119.914 -0.675 0.000 2.604 431 V HA 0.350 4.929 4.120 0.764 0.000 0.305 431 V C -0.573 174.967 176.094 -0.923 0.000 1.043 431 V CA -0.830 60.989 62.300 -0.801 0.000 0.888 431 V CB 1.935 33.185 31.823 -0.956 0.000 0.995 431 V HN 0.772 nan 8.190 nan 0.000 0.429 432 H N 4.663 123.572 119.070 -0.268 0.000 2.725 432 H HA 0.326 5.340 4.556 0.764 0.000 0.283 432 H C -0.513 174.829 175.328 0.024 0.000 1.110 432 H CA -0.681 55.307 56.048 -0.099 0.000 1.289 432 H CB 1.799 31.476 29.762 -0.141 0.000 1.400 432 H HN 0.456 nan 8.280 nan 0.000 0.493 433 L N 3.597 125.012 121.223 0.321 0.000 2.407 433 L HA 0.415 5.213 4.340 0.764 0.000 0.282 433 L C -0.192 176.976 176.870 0.497 0.000 1.110 433 L CA 0.000 55.117 54.840 0.462 0.000 0.863 433 L CB -0.434 41.979 42.059 0.590 0.000 1.207 433 L HN 0.647 nan 8.230 nan 0.000 0.454 434 A N 7.401 130.408 122.820 0.311 0.000 2.469 434 A HA 0.978 5.756 4.320 0.764 0.000 0.299 434 A C -2.866 174.495 177.584 -0.372 0.000 1.098 434 A CA -1.368 50.703 52.037 0.057 0.000 0.737 434 A CB 1.624 20.540 19.000 -0.138 0.000 1.312 434 A HN 0.544 nan 8.150 nan 0.000 0.414 435 P HA 0.492 nan 4.420 nan 0.000 0.284 435 P C -2.842 174.420 177.300 -0.063 0.000 1.292 435 P CA -1.827 60.896 63.100 -0.629 0.000 0.800 435 P CB -0.084 31.394 31.700 -0.370 0.000 1.188 436 P HA 0.118 nan 4.420 nan 0.000 0.269 436 P C 0.959 178.298 177.300 0.065 0.000 1.215 436 P CA 0.082 63.239 63.100 0.095 0.000 0.780 436 P CB 0.125 31.858 31.700 0.055 0.000 0.898 437 Q N 1.022 120.770 119.800 -0.087 0.000 2.515 437 Q HA -0.139 4.659 4.340 0.764 0.000 0.215 437 Q C 0.954 176.803 176.000 -0.250 0.000 0.983 437 Q CA 1.563 57.045 55.803 -0.535 0.000 0.905 437 Q CB -0.493 27.868 28.738 -0.629 0.000 0.961 437 Q HN 0.555 nan 8.270 nan 0.000 0.503 438 T N -3.438 111.062 114.554 -0.090 0.000 3.129 438 T HA -0.037 4.771 4.350 0.764 0.000 0.251 438 T C 0.073 174.762 174.700 -0.018 0.000 1.117 438 T CA -0.583 61.482 62.100 -0.059 0.000 1.034 438 T CB -0.331 68.509 68.868 -0.046 0.000 0.968 438 T HN 0.387 nan 8.240 nan 0.000 0.526 439 W N 2.744 123.939 121.300 -0.175 0.000 2.480 439 W HA 0.203 5.321 4.660 0.764 0.000 0.337 439 W C -0.179 176.218 176.519 -0.203 0.000 1.201 439 W CA 0.506 57.736 57.345 -0.192 0.000 1.309 439 W CB 0.269 29.608 29.460 -0.203 0.000 1.168 439 W HN 0.121 nan 8.180 nan 0.000 0.566 440 D N 4.260 124.141 120.400 -0.865 0.000 3.060 440 D HA 0.345 5.443 4.640 0.764 0.000 0.326 440 D C -0.196 175.400 176.300 -1.173 0.000 1.253 440 D CA 0.686 54.219 54.000 -0.778 0.000 0.737 440 D CB -0.194 40.364 40.800 -0.403 0.000 1.260 440 D HN 0.751 nan 8.370 nan 0.000 0.542 441 G N 0.646 108.058 108.800 -2.314 0.000 2.617 441 G HA2 -0.103 4.316 3.960 0.764 0.000 0.686 441 G HA3 -0.103 4.316 3.960 0.764 0.000 0.686 441 G C -0.878 173.275 174.900 -1.244 0.000 1.214 441 G CA -1.103 43.099 45.100 -1.497 0.000 0.796 441 G HN 0.097 nan 8.290 nan 0.000 0.654 442 Y N 0.385 120.439 120.300 -0.410 0.000 2.314 442 Y HA 0.508 5.516 4.550 0.765 0.000 0.334 442 Y C 0.779 176.503 175.900 -0.293 0.000 1.266 442 Y CA 0.347 58.307 58.100 -0.233 0.000 1.391 442 Y CB 1.192 39.621 38.460 -0.051 0.000 1.306 442 Y HN 0.527 nan 8.280 nan 0.000 0.558 443 D N 1.839 122.155 120.400 -0.139 0.000 2.462 443 D HA 0.289 5.388 4.640 0.764 0.000 0.245 443 D C -2.269 174.036 176.300 0.008 0.000 1.122 443 D CA -2.552 51.386 54.000 -0.104 0.000 0.864 443 D CB 1.737 42.457 40.800 -0.133 0.000 1.098 443 D HN 0.139 nan 8.370 nan 0.000 0.541 444 P HA -0.114 nan 4.420 nan 0.000 0.223 444 P C 1.173 178.523 177.300 0.084 0.000 1.144 444 P CA 0.855 63.971 63.100 0.027 0.000 0.783 444 P CB 0.213 31.904 31.700 -0.015 0.000 0.771 445 S N -3.459 112.320 115.700 0.131 0.000 2.555 445 S HA -0.106 4.822 4.470 0.764 0.000 0.230 445 S C 0.347 175.083 174.600 0.227 0.000 0.978 445 S CA -0.027 58.261 58.200 0.147 0.000 0.934 445 S CB -0.950 62.328 63.200 0.131 0.000 0.766 445 S HN 0.082 nan 8.310 nan 0.000 0.533 446 W N 3.968 125.263 121.300 -0.010 0.000 2.481 446 W HA 0.487 5.606 4.660 0.764 0.000 0.320 446 W C 0.783 177.289 176.519 -0.021 0.000 1.209 446 W CA -0.473 56.866 57.345 -0.010 0.000 1.400 446 W CB -0.128 29.325 29.460 -0.012 0.000 1.361 446 W HN 0.274 nan 8.180 nan 0.000 0.456 447 T N 0.000 114.627 114.554 0.121 0.000 3.816 447 T HA 0.000 4.808 4.350 0.764 0.000 0.228 447 T CA 0.000 62.138 62.100 0.063 0.000 1.349 447 T CB 0.000 68.879 68.868 0.019 0.000 0.612 447 T HN 0.000 nan 8.240 nan 0.000 0.658