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 1fze_1_C DATA FIRST_RESID 92 DATA SEQUENCE EIMKYEASIL THDSSIRYLQ EIYNSNNQKI VNLKEKVAQL EAQCQEPCKD DATA SEQUENCE TVQIHDITGK DcQDIANKGA KQSGLYFIKP LKANQQFLVY cEIDGSGNGW DATA SEQUENCE TVFQKRLDGS VDFKKNWIQY KEGFGHLSPT GTTEFWLGNE KIHLISTQSA DATA SEQUENCE IPYALRVELE DWNGRTSTAD YAMFKVGPEA DKYRLTYAYF AGGDAGDAFD DATA SEQUENCE GFDFGDDPSD KFFTSHNGMQ FSTWDNDNDK FEGNcAEQDG SGWWMNKcHA DATA SEQUENCE GHLNGVYYQG GTYSKASTPN GYDNGIIWAT WKTRWYSMKK TTMKIIPFNR DATA SEQUENCE LTI 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 92 E HA 0.000 nan 4.350 nan 0.000 0.291 92 E C 0.000 176.567 176.600 -0.054 0.000 1.382 92 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 92 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 93 I N 0.967 121.504 120.570 -0.055 0.000 2.069 93 I HA -0.225 3.946 4.170 0.002 0.000 0.237 93 I C 1.336 177.370 176.117 -0.138 0.000 1.053 93 I CA 1.246 62.500 61.300 -0.077 0.000 1.311 93 I CB -0.251 37.714 38.000 -0.058 0.000 1.030 93 I HN 0.349 nan 8.210 nan 0.000 0.398 94 M N 2.577 122.078 119.600 -0.163 0.000 2.455 94 M HA 0.126 4.608 4.480 0.002 0.000 0.331 94 M C -0.130 175.975 176.300 -0.325 0.000 1.481 94 M CA 0.448 55.537 55.300 -0.351 0.000 1.362 94 M CB -0.709 31.736 32.600 -0.258 0.000 1.564 94 M HN 0.107 nan 8.290 nan 0.000 0.458 95 K N 2.876 123.061 120.400 -0.358 0.000 2.535 95 K HA 0.163 4.485 4.320 0.002 0.000 0.242 95 K C -0.088 176.403 176.600 -0.182 0.000 1.210 95 K CA -0.127 56.042 56.287 -0.198 0.000 1.178 95 K CB 0.124 32.545 32.500 -0.133 0.000 1.778 95 K HN 0.433 nan 8.250 nan 0.000 0.372 96 Y N 0.216 120.506 120.300 -0.017 0.000 2.475 96 Y HA -0.037 4.514 4.550 0.003 0.000 0.289 96 Y C 1.736 177.621 175.900 -0.024 0.000 1.121 96 Y CA 0.375 58.462 58.100 -0.022 0.000 1.257 96 Y CB 0.212 38.665 38.460 -0.011 0.000 1.026 96 Y HN 0.400 nan 8.280 nan 0.000 0.555 97 E N 0.200 120.472 120.200 0.119 0.000 2.405 97 E HA 0.121 4.473 4.350 0.002 0.000 0.194 97 E C 1.276 177.895 176.600 0.032 0.000 1.149 97 E CA 0.467 56.906 56.400 0.066 0.000 0.933 97 E CB -0.126 29.603 29.700 0.048 0.000 1.028 97 E HN 0.392 nan 8.360 nan 0.000 0.487 98 A N -0.934 121.901 122.820 0.024 0.000 2.427 98 A HA 0.137 4.458 4.320 0.002 0.000 0.225 98 A C 1.750 179.320 177.584 -0.023 0.000 1.257 98 A CA 0.095 52.130 52.037 -0.004 0.000 0.985 98 A CB 0.283 19.272 19.000 -0.018 0.000 1.136 98 A HN 0.213 nan 8.150 nan 0.000 0.538 99 S N 0.161 115.849 115.700 -0.021 0.000 2.483 99 S HA -0.010 4.461 4.470 0.002 0.000 0.221 99 S C 1.895 176.388 174.600 -0.179 0.000 1.030 99 S CA 0.914 59.046 58.200 -0.113 0.000 0.925 99 S CB -0.525 62.623 63.200 -0.087 0.000 0.795 99 S HN 0.641 nan 8.310 nan 0.000 0.511 100 I N 1.644 122.185 120.570 -0.048 0.000 2.286 100 I HA -0.079 4.092 4.170 0.002 0.000 0.248 100 I C 1.943 178.078 176.117 0.031 0.000 1.115 100 I CA 1.304 62.616 61.300 0.020 0.000 1.392 100 I CB -1.024 37.008 38.000 0.053 0.000 1.065 100 I HN 0.320 nan 8.210 nan 0.000 0.418 101 L N -0.439 120.788 121.223 0.007 0.000 2.275 101 L HA 0.052 4.394 4.340 0.002 0.000 0.215 101 L C 2.114 178.991 176.870 0.011 0.000 1.119 101 L CA 1.763 56.613 54.840 0.015 0.000 0.790 101 L CB -2.287 39.776 42.059 0.007 0.000 0.919 101 L HN 0.178 nan 8.230 nan 0.000 0.443 102 T N -1.170 113.366 114.554 -0.031 0.000 2.812 102 T HA -0.103 4.248 4.350 0.002 0.000 0.264 102 T C 1.746 176.476 174.700 0.050 0.000 1.042 102 T CA 1.897 63.975 62.100 -0.036 0.000 1.140 102 T CB -0.532 68.263 68.868 -0.122 0.000 0.870 102 T HN 0.573 nan 8.240 nan 0.000 0.445 103 H N 0.186 119.269 119.070 0.021 0.000 2.428 103 H HA -0.021 4.537 4.556 0.003 0.000 0.296 103 H C 2.318 177.661 175.328 0.025 0.000 1.062 103 H CA 0.880 56.941 56.048 0.022 0.000 1.350 103 H CB 0.065 29.837 29.762 0.017 0.000 1.403 103 H HN 0.319 nan 8.280 nan 0.000 0.533 104 D N 0.252 120.740 120.400 0.146 0.000 2.104 104 D HA -0.173 4.469 4.640 0.002 0.000 0.194 104 D C 2.317 178.666 176.300 0.082 0.000 0.994 104 D CA 1.887 55.940 54.000 0.089 0.000 0.830 104 D CB 0.040 40.876 40.800 0.060 0.000 0.959 104 D HN 0.335 nan 8.370 nan 0.000 0.452 105 S N -1.168 114.579 115.700 0.078 0.000 2.406 105 S HA -0.071 4.401 4.470 0.002 0.000 0.228 105 S C 2.126 176.791 174.600 0.109 0.000 1.020 105 S CA 0.953 59.198 58.200 0.075 0.000 0.965 105 S CB -0.312 62.914 63.200 0.043 0.000 0.798 105 S HN 0.144 nan 8.310 nan 0.000 0.488 106 S N 2.325 118.098 115.700 0.122 0.000 2.359 106 S HA -0.005 4.467 4.470 0.002 0.000 0.224 106 S C 1.831 176.521 174.600 0.151 0.000 1.035 106 S CA 1.352 59.641 58.200 0.148 0.000 1.018 106 S CB -0.478 62.816 63.200 0.158 0.000 0.876 106 S HN 0.404 nan 8.310 nan 0.000 0.448 107 I N 1.892 122.521 120.570 0.099 0.000 2.142 107 I HA -0.137 4.034 4.170 0.002 0.000 0.240 107 I C 2.442 178.601 176.117 0.071 0.000 1.078 107 I CA 1.445 62.780 61.300 0.057 0.000 1.343 107 I CB -1.329 36.690 38.000 0.031 0.000 1.046 107 I HN 0.249 nan 8.210 nan 0.000 0.405 108 R N -0.564 119.989 120.500 0.087 0.000 2.117 108 R HA -0.256 4.085 4.340 0.002 0.000 0.243 108 R C 2.361 178.740 176.300 0.131 0.000 1.143 108 R CA 1.707 57.861 56.100 0.090 0.000 0.968 108 R CB -0.647 29.705 30.300 0.087 0.000 0.863 108 R HN 0.319 nan 8.270 nan 0.000 0.444 109 Y N 1.558 121.874 120.300 0.027 0.000 2.097 109 Y HA -0.210 4.341 4.550 0.002 0.000 0.282 109 Y C 1.913 177.834 175.900 0.036 0.000 1.152 109 Y CA 1.483 59.600 58.100 0.030 0.000 1.136 109 Y CB -0.477 38.000 38.460 0.029 0.000 0.975 109 Y HN -0.053 nan 8.280 nan 0.000 0.498 110 L N -0.156 121.048 121.223 -0.032 0.000 2.042 110 L HA -0.310 4.031 4.340 0.002 0.000 0.210 110 L C 2.460 179.294 176.870 -0.061 0.000 1.076 110 L CA 1.939 56.711 54.840 -0.114 0.000 0.749 110 L CB -0.940 41.107 42.059 -0.020 0.000 0.893 110 L HN 0.332 nan 8.230 nan 0.000 0.432 111 Q N 0.109 119.901 119.800 -0.013 0.000 2.077 111 Q HA -0.252 4.089 4.340 0.002 0.000 0.206 111 Q C 2.061 178.097 176.000 0.060 0.000 0.989 111 Q CA 1.784 57.603 55.803 0.026 0.000 0.853 111 Q CB -0.205 28.542 28.738 0.015 0.000 0.907 111 Q HN 0.557 nan 8.270 nan 0.000 0.418 112 E N -0.046 120.154 120.200 -0.001 0.000 2.204 112 E HA -0.163 4.188 4.350 0.002 0.000 0.195 112 E C 1.824 178.386 176.600 -0.064 0.000 0.990 112 E CA 0.568 56.958 56.400 -0.016 0.000 0.821 112 E CB 0.095 29.791 29.700 -0.006 0.000 0.750 112 E HN 0.328 nan 8.360 nan 0.000 0.477 113 I N 0.086 120.575 120.570 -0.134 0.000 2.339 113 I HA -0.193 3.979 4.170 0.002 0.000 0.245 113 I C 2.302 178.390 176.117 -0.049 0.000 1.096 113 I CA 0.989 62.201 61.300 -0.148 0.000 1.408 113 I CB -1.122 36.719 38.000 -0.266 0.000 1.092 113 I HN 0.140 nan 8.210 nan 0.000 0.423 114 Y N 2.836 123.072 120.300 -0.106 0.000 2.097 114 Y HA -0.264 4.287 4.550 0.000 0.000 0.282 114 Y C 2.397 178.265 175.900 -0.053 0.000 1.152 114 Y CA 1.928 59.987 58.100 -0.068 0.000 1.136 114 Y CB -0.453 37.973 38.460 -0.056 0.000 0.975 114 Y HN 0.174 nan 8.280 nan 0.000 0.498 115 N N 0.180 118.906 118.700 0.044 0.000 2.205 115 N HA -0.185 4.557 4.740 0.002 0.000 0.186 115 N C 2.107 177.543 175.510 -0.125 0.000 1.015 115 N CA 1.693 54.712 53.050 -0.053 0.000 0.862 115 N CB -0.564 37.970 38.487 0.080 0.000 0.986 115 N HN 0.624 nan 8.380 nan 0.000 0.429 116 S N 0.365 116.007 115.700 -0.096 0.000 2.377 116 S HA 0.017 4.488 4.470 0.002 0.000 0.223 116 S C 1.663 176.192 174.600 -0.118 0.000 1.030 116 S CA 0.590 58.738 58.200 -0.087 0.000 0.970 116 S CB -0.441 62.721 63.200 -0.064 0.000 0.830 116 S HN 0.292 nan 8.310 nan 0.000 0.473 117 N N 2.088 120.696 118.700 -0.153 0.000 2.069 117 N HA -0.121 4.620 4.740 0.002 0.000 0.191 117 N C 1.532 176.929 175.510 -0.189 0.000 1.031 117 N CA 1.335 54.292 53.050 -0.156 0.000 0.852 117 N CB -0.350 38.041 38.487 -0.160 0.000 1.018 117 N HN 0.374 nan 8.380 nan 0.000 0.423 118 N N 1.195 119.714 118.700 -0.302 0.000 2.061 118 N HA -0.200 4.542 4.740 0.002 0.000 0.193 118 N C 1.786 177.203 175.510 -0.155 0.000 1.030 118 N CA 1.165 54.049 53.050 -0.277 0.000 0.856 118 N CB -0.437 37.820 38.487 -0.384 0.000 1.023 118 N HN 0.268 nan 8.380 nan 0.000 0.424 119 Q N 1.255 120.977 119.800 -0.129 0.000 2.020 119 Q HA 0.003 4.344 4.340 0.002 0.000 0.202 119 Q C 1.659 177.619 176.000 -0.067 0.000 0.982 119 Q CA 1.663 57.418 55.803 -0.080 0.000 0.838 119 Q CB -0.140 28.560 28.738 -0.063 0.000 0.899 119 Q HN 0.277 nan 8.270 nan 0.000 0.423 120 K N -0.199 120.159 120.400 -0.069 0.000 2.160 120 K HA -0.142 4.179 4.320 0.002 0.000 0.206 120 K C 2.103 178.671 176.600 -0.052 0.000 1.047 120 K CA 1.453 57.708 56.287 -0.053 0.000 0.930 120 K CB -0.273 32.197 32.500 -0.051 0.000 0.720 120 K HN 0.296 nan 8.250 nan 0.000 0.450 121 I N 0.510 121.039 120.570 -0.067 0.000 2.179 121 I HA -0.268 3.904 4.170 0.002 0.000 0.242 121 I C 2.191 178.279 176.117 -0.048 0.000 1.088 121 I CA 1.025 62.289 61.300 -0.059 0.000 1.357 121 I CB -0.276 37.678 38.000 -0.076 0.000 1.051 121 I HN -0.070 nan 8.210 nan 0.000 0.409 122 V N 1.351 121.234 119.914 -0.052 0.000 2.392 122 V HA -0.316 3.805 4.120 0.002 0.000 0.249 122 V C 1.931 178.006 176.094 -0.031 0.000 1.059 122 V CA 2.393 64.669 62.300 -0.039 0.000 1.051 122 V CB -1.072 30.727 31.823 -0.040 0.000 0.658 122 V HN 0.504 nan 8.190 nan 0.000 0.455 123 N N -0.050 118.631 118.700 -0.032 0.000 2.106 123 N HA -0.161 4.580 4.740 0.002 0.000 0.188 123 N C 1.774 177.271 175.510 -0.022 0.000 1.029 123 N CA 1.023 54.058 53.050 -0.025 0.000 0.848 123 N CB -0.228 38.244 38.487 -0.024 0.000 1.007 123 N HN 0.301 nan 8.380 nan 0.000 0.423 124 L N 1.996 123.204 121.223 -0.025 0.000 2.079 124 L HA -0.146 4.195 4.340 0.002 0.000 0.210 124 L C 1.746 178.604 176.870 -0.019 0.000 1.081 124 L CA 1.725 56.552 54.840 -0.022 0.000 0.752 124 L CB -0.254 41.790 42.059 -0.024 0.000 0.896 124 L HN 0.040 nan 8.230 nan 0.000 0.433 125 K N -0.685 119.703 120.400 -0.021 0.000 2.148 125 K HA -0.121 4.200 4.320 0.002 0.000 0.204 125 K C 1.791 178.382 176.600 -0.015 0.000 1.050 125 K CA 1.363 57.640 56.287 -0.018 0.000 0.942 125 K CB -0.079 32.410 32.500 -0.019 0.000 0.724 125 K HN 0.477 nan 8.250 nan 0.000 0.446 126 E N 0.466 120.657 120.200 -0.015 0.000 2.418 126 E HA -0.089 4.262 4.350 0.002 0.000 0.197 126 E C 1.524 178.117 176.600 -0.011 0.000 1.026 126 E CA 0.540 56.933 56.400 -0.013 0.000 0.862 126 E CB 0.269 29.962 29.700 -0.013 0.000 0.799 126 E HN 0.163 nan 8.360 nan 0.000 0.518 127 K N 0.442 120.835 120.400 -0.012 0.000 2.128 127 K HA -0.031 4.290 4.320 0.002 0.000 0.202 127 K C 2.414 179.009 176.600 -0.010 0.000 1.050 127 K CA 0.987 57.267 56.287 -0.011 0.000 0.966 127 K CB -0.272 32.221 32.500 -0.011 0.000 0.759 127 K HN 0.141 nan 8.250 nan 0.000 0.454 128 V N -0.348 119.560 119.914 -0.010 0.000 2.407 128 V HA -0.093 4.029 4.120 0.002 0.000 0.248 128 V C 2.374 178.463 176.094 -0.008 0.000 1.055 128 V CA 1.757 64.051 62.300 -0.009 0.000 1.049 128 V CB -1.176 30.642 31.823 -0.010 0.000 0.662 128 V HN 0.123 nan 8.190 nan 0.000 0.455 129 A N -0.088 122.727 122.820 -0.008 0.000 1.902 129 A HA -0.276 4.045 4.320 0.002 0.000 0.217 129 A C 2.381 179.960 177.584 -0.007 0.000 1.181 129 A CA 2.167 54.200 52.037 -0.008 0.000 0.623 129 A CB -0.683 18.312 19.000 -0.008 0.000 0.818 129 A HN 0.687 nan 8.150 nan 0.000 0.443 130 Q N -1.029 118.766 119.800 -0.007 0.000 2.119 130 Q HA -0.144 4.197 4.340 0.002 0.000 0.201 130 Q C 1.979 177.976 176.000 -0.007 0.000 0.972 130 Q CA 1.546 57.345 55.803 -0.007 0.000 0.847 130 Q CB -0.182 28.551 28.738 -0.007 0.000 0.903 130 Q HN 0.555 nan 8.270 nan 0.000 0.433 131 L N 1.091 122.310 121.223 -0.007 0.000 2.023 131 L HA -0.132 4.209 4.340 0.002 0.000 0.205 131 L C 2.226 179.093 176.870 -0.006 0.000 1.073 131 L CA 2.160 56.996 54.840 -0.006 0.000 0.745 131 L CB -0.662 41.393 42.059 -0.006 0.000 0.900 131 L HN 0.291 nan 8.230 nan 0.000 0.435 132 E N -0.396 119.801 120.200 -0.006 0.000 2.147 132 E HA -0.310 4.041 4.350 0.002 0.000 0.199 132 E C 2.006 178.603 176.600 -0.005 0.000 1.005 132 E CA 1.338 57.735 56.400 -0.006 0.000 0.810 132 E CB -0.187 29.510 29.700 -0.006 0.000 0.736 132 E HN 0.638 nan 8.360 nan 0.000 0.460 133 A N 0.726 123.543 122.820 -0.006 0.000 1.978 133 A HA -0.228 4.094 4.320 0.002 0.000 0.220 133 A C 2.099 179.680 177.584 -0.006 0.000 1.170 133 A CA 1.369 53.402 52.037 -0.006 0.000 0.636 133 A CB -0.351 18.646 19.000 -0.006 0.000 0.810 133 A HN 0.271 nan 8.150 nan 0.000 0.448 134 Q N -0.009 119.788 119.800 -0.006 0.000 1.967 134 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 134 Q C 1.512 177.508 176.000 -0.006 0.000 0.985 134 Q CA 1.504 57.304 55.803 -0.006 0.000 0.839 134 Q CB -1.115 27.620 28.738 -0.006 0.000 0.906 134 Q HN 0.706 nan 8.270 nan 0.000 0.423 135 C N 2.656 121.952 119.300 -0.005 0.000 3.329 135 C HA 0.186 4.647 4.460 0.002 0.000 0.537 135 C C 1.359 176.346 174.990 -0.005 0.000 1.034 135 C CA -0.407 58.608 59.018 -0.005 0.000 1.086 135 C CB -1.342 26.395 27.740 -0.005 0.000 1.392 135 C HN 0.324 nan 8.230 nan 0.000 0.612 136 Q N 0.010 119.807 119.800 -0.005 0.000 2.254 136 Q HA 0.134 4.475 4.340 0.002 0.000 0.259 136 Q C 0.339 176.336 176.000 -0.005 0.000 0.815 136 Q CA 0.436 56.236 55.803 -0.005 0.000 0.961 136 Q CB 0.749 29.484 28.738 -0.005 0.000 1.140 136 Q HN 0.682 nan 8.270 nan 0.000 0.502 137 E N 2.306 122.502 120.200 -0.006 0.000 2.214 137 E HA 0.397 4.748 4.350 0.002 0.000 0.274 137 E C -1.869 174.727 176.600 -0.006 0.000 0.977 137 E CA -1.648 54.748 56.400 -0.006 0.000 0.827 137 E CB 0.994 30.689 29.700 -0.007 0.000 1.130 137 E HN 0.076 nan 8.360 nan 0.000 0.394 138 P HA 0.225 nan 4.420 nan 0.000 0.277 138 P C -0.240 177.055 177.300 -0.008 0.000 1.271 138 P CA -0.464 62.632 63.100 -0.006 0.000 0.795 138 P CB 0.569 32.265 31.700 -0.006 0.000 1.101 139 C N 0.317 119.613 119.300 -0.008 0.000 2.662 139 C HA 0.144 4.606 4.460 0.002 0.000 0.420 139 C C 1.101 176.085 174.990 -0.011 0.000 1.314 139 C CA -0.161 58.851 59.018 -0.009 0.000 1.963 139 C CB -1.083 26.651 27.740 -0.009 0.000 2.686 139 C HN 0.489 nan 8.230 nan 0.000 0.609 140 K N 2.011 122.404 120.400 -0.012 0.000 2.312 140 K HA 0.110 4.431 4.320 0.002 0.000 0.287 140 K C -0.243 176.347 176.600 -0.017 0.000 1.062 140 K CA -0.112 56.166 56.287 -0.015 0.000 0.934 140 K CB 0.304 32.794 32.500 -0.016 0.000 1.027 140 K HN 0.659 nan 8.250 nan 0.000 0.478 141 D N 2.833 123.222 120.400 -0.018 0.000 2.325 141 D HA -0.021 4.620 4.640 0.002 0.000 0.251 141 D C 1.112 177.398 176.300 -0.024 0.000 1.196 141 D CA -0.098 53.890 54.000 -0.020 0.000 0.866 141 D CB 1.427 42.216 40.800 -0.018 0.000 1.101 141 D HN 0.669 nan 8.370 nan 0.000 0.476 142 T N 0.246 114.787 114.554 -0.023 0.000 2.897 142 T HA -0.115 4.236 4.350 0.002 0.000 0.271 142 T C 1.208 175.892 174.700 -0.027 0.000 1.084 142 T CA 0.796 62.882 62.100 -0.023 0.000 1.123 142 T CB -0.508 68.349 68.868 -0.018 0.000 0.865 142 T HN 0.235 nan 8.240 nan 0.000 0.496 143 V N -0.095 119.803 119.914 -0.027 0.000 2.530 143 V HA 0.616 4.737 4.120 0.002 0.000 0.282 143 V C -0.775 175.294 176.094 -0.042 0.000 1.048 143 V CA -0.927 61.356 62.300 -0.028 0.000 0.997 143 V CB 0.736 32.545 31.823 -0.023 0.000 0.987 143 V HN 0.499 nan 8.190 nan 0.000 0.477 144 Q N 4.198 123.962 119.800 -0.061 0.000 2.377 144 Q HA 0.647 4.989 4.340 0.002 0.000 0.279 144 Q C -1.214 174.705 176.000 -0.134 0.000 1.049 144 Q CA -0.700 55.040 55.803 -0.104 0.000 0.825 144 Q CB 3.097 31.744 28.738 -0.152 0.000 1.401 144 Q HN 0.825 nan 8.270 nan 0.000 0.404 145 I N 1.507 122.002 120.570 -0.125 0.000 2.488 145 I HA 0.305 4.477 4.170 0.002 0.000 0.299 145 I C -0.545 175.448 176.117 -0.207 0.000 0.984 145 I CA -0.845 60.395 61.300 -0.099 0.000 1.250 145 I CB 0.931 38.916 38.000 -0.026 0.000 1.389 145 I HN 0.552 nan 8.210 nan 0.000 0.488 146 H N 2.776 121.610 119.070 -0.393 0.000 2.548 146 H HA 0.134 4.691 4.556 0.002 0.000 0.331 146 H C -0.061 175.168 175.328 -0.165 0.000 1.093 146 H CA -0.505 55.289 56.048 -0.423 0.000 1.367 146 H CB 0.522 29.668 29.762 -1.026 0.000 1.455 146 H HN 0.496 nan 8.280 nan 0.000 0.519 147 D N 1.778 122.190 120.400 0.021 0.000 2.350 147 D HA -0.032 4.610 4.640 0.002 0.000 0.216 147 D C 0.102 176.475 176.300 0.123 0.000 0.968 147 D CA 0.602 54.641 54.000 0.066 0.000 0.894 147 D CB 0.045 40.862 40.800 0.029 0.000 0.909 147 D HN 0.475 nan 8.370 nan 0.000 0.520 148 I N 0.854 121.544 120.570 0.201 0.000 2.529 148 I HA 0.129 4.300 4.170 0.002 0.000 0.284 148 I C 0.251 176.523 176.117 0.258 0.000 1.082 148 I CA 0.162 61.602 61.300 0.234 0.000 1.406 148 I CB 0.970 39.158 38.000 0.314 0.000 1.405 148 I HN -0.197 nan 8.210 nan 0.000 0.548 149 T N 3.743 118.380 114.554 0.139 0.000 2.909 149 T HA 0.737 5.088 4.350 0.002 0.000 0.299 149 T C 0.020 174.739 174.700 0.032 0.000 1.073 149 T CA -0.633 61.530 62.100 0.104 0.000 0.999 149 T CB 2.179 71.099 68.868 0.086 0.000 1.098 149 T HN 0.931 nan 8.240 nan 0.000 0.477 150 G N 0.846 109.645 108.800 -0.001 0.000 2.753 150 G HA2 0.487 4.448 3.960 0.002 0.000 0.303 150 G HA3 0.487 4.448 3.960 0.002 0.000 0.303 150 G C -0.446 174.432 174.900 -0.037 0.000 1.242 150 G CA -0.688 44.395 45.100 -0.028 0.000 0.810 150 G HN 0.464 nan 8.290 nan 0.000 0.515 151 K N 0.192 120.573 120.400 -0.032 0.000 2.314 151 K HA 0.252 4.574 4.320 0.002 0.000 0.198 151 K C 0.297 176.889 176.600 -0.014 0.000 1.045 151 K CA 1.059 57.338 56.287 -0.014 0.000 0.988 151 K CB 0.326 32.831 32.500 0.009 0.000 0.783 151 K HN 0.662 nan 8.250 nan 0.000 0.484 152 D N -2.969 117.412 120.400 -0.032 0.000 2.755 152 D HA -0.010 4.632 4.640 0.002 0.000 0.277 152 D C 0.315 176.561 176.300 -0.089 0.000 1.261 152 D CA -0.587 53.398 54.000 -0.025 0.000 0.759 152 D CB 0.369 41.223 40.800 0.091 0.000 1.279 152 D HN -0.107 nan 8.370 nan 0.000 0.420 153 c N -0.041 118.495 118.600 -0.106 0.000 2.403 153 c HA -0.162 4.409 4.570 0.002 0.000 0.279 153 c C 2.499 176.460 174.090 -0.214 0.000 1.269 153 c CA 1.582 57.788 56.329 -0.204 0.000 1.774 153 c CB -1.209 41.197 42.510 -0.174 0.000 1.993 153 c HN 0.626 nan 8.230 nan 0.000 0.496 154 Q N 1.377 121.081 119.800 -0.160 0.000 2.049 154 Q HA -0.133 4.208 4.340 0.002 0.000 0.198 154 Q C 1.706 177.610 176.000 -0.159 0.000 0.971 154 Q CA 2.186 57.876 55.803 -0.188 0.000 0.833 154 Q CB -0.605 28.013 28.738 -0.200 0.000 0.896 154 Q HN 0.674 nan 8.270 nan 0.000 0.434 155 D N -0.646 119.682 120.400 -0.120 0.000 2.149 155 D HA -0.159 4.483 4.640 0.002 0.000 0.198 155 D C 1.672 177.907 176.300 -0.108 0.000 0.990 155 D CA 1.379 55.320 54.000 -0.097 0.000 0.839 155 D CB -0.133 40.629 40.800 -0.064 0.000 0.948 155 D HN 0.423 nan 8.370 nan 0.000 0.460 156 I N 0.268 120.750 120.570 -0.148 0.000 2.202 156 I HA -0.231 3.940 4.170 0.002 0.000 0.242 156 I C 2.512 178.524 176.117 -0.176 0.000 1.091 156 I CA 0.997 62.192 61.300 -0.175 0.000 1.368 156 I CB -0.447 37.364 38.000 -0.314 0.000 1.058 156 I HN 0.071 nan 8.210 nan 0.000 0.410 157 A N 1.341 124.036 122.820 -0.209 0.000 1.908 157 A HA -0.234 4.087 4.320 0.002 0.000 0.218 157 A C 2.002 179.518 177.584 -0.113 0.000 1.181 157 A CA 2.039 53.973 52.037 -0.171 0.000 0.627 157 A CB -0.746 18.144 19.000 -0.183 0.000 0.818 157 A HN 0.454 nan 8.150 nan 0.000 0.445 158 N N 0.220 118.855 118.700 -0.108 0.000 2.223 158 N HA -0.132 4.610 4.740 0.002 0.000 0.185 158 N C 1.457 176.932 175.510 -0.059 0.000 1.016 158 N CA 1.452 54.453 53.050 -0.082 0.000 0.863 158 N CB -0.335 38.103 38.487 -0.082 0.000 0.983 158 N HN 0.599 nan 8.380 nan 0.000 0.429 159 K N -0.579 119.788 120.400 -0.056 0.000 2.217 159 K HA 0.049 4.370 4.320 0.002 0.000 0.202 159 K C 1.188 177.778 176.600 -0.018 0.000 1.051 159 K CA 1.025 57.293 56.287 -0.031 0.000 0.952 159 K CB 0.289 32.776 32.500 -0.022 0.000 0.736 159 K HN 0.346 nan 8.250 nan 0.000 0.453 160 G N 0.036 108.821 108.800 -0.025 0.000 3.246 160 G HA2 -0.082 3.879 3.960 0.002 0.000 0.218 160 G HA3 -0.082 3.879 3.960 0.002 0.000 0.218 160 G C -0.016 174.888 174.900 0.006 0.000 0.978 160 G CA -0.219 44.878 45.100 -0.005 0.000 0.825 160 G HN 0.338 nan 8.290 nan 0.000 0.546 161 A N 0.671 123.490 122.820 -0.002 0.000 2.584 161 A HA 0.493 4.814 4.320 0.002 0.000 0.239 161 A C 1.111 178.690 177.584 -0.008 0.000 1.043 161 A CA 1.448 53.496 52.037 0.019 0.000 0.756 161 A CB 0.156 19.070 19.000 -0.143 0.000 0.963 161 A HN 0.443 nan 8.150 nan 0.000 0.511 162 K N 0.887 121.314 120.400 0.045 0.000 2.435 162 K HA 0.089 4.411 4.320 0.002 0.000 0.199 162 K C 0.142 176.761 176.600 0.032 0.000 1.153 162 K CA 0.291 56.592 56.287 0.024 0.000 0.974 162 K CB 0.554 33.074 32.500 0.034 0.000 0.997 162 K HN 0.845 nan 8.250 nan 0.000 0.547 163 Q N 1.210 121.050 119.800 0.068 0.000 2.274 163 Q HA 0.226 4.567 4.340 0.002 0.000 0.260 163 Q C -0.777 175.235 176.000 0.020 0.000 0.974 163 Q CA -0.650 55.190 55.803 0.061 0.000 0.876 163 Q CB 2.085 30.891 28.738 0.113 0.000 1.297 163 Q HN 0.026 nan 8.270 nan 0.000 0.446 164 S N 0.638 116.334 115.700 -0.007 0.000 2.416 164 S HA 0.637 5.108 4.470 0.002 0.000 0.302 164 S C 0.064 174.624 174.600 -0.066 0.000 1.120 164 S CA -0.297 57.838 58.200 -0.108 0.000 1.067 164 S CB 0.589 63.724 63.200 -0.109 0.000 1.057 164 S HN 0.748 nan 8.310 nan 0.000 0.518 165 G N 2.133 110.879 108.800 -0.090 0.000 2.976 165 G HA2 0.557 4.518 3.960 0.002 0.000 0.276 165 G HA3 0.557 4.518 3.960 0.002 0.000 0.276 165 G C -1.237 173.675 174.900 0.020 0.000 1.207 165 G CA -1.101 43.996 45.100 -0.006 0.000 0.803 165 G HN 0.627 nan 8.290 nan 0.000 0.572 166 L N 0.943 122.168 121.223 0.004 0.000 2.275 166 L HA 0.580 4.921 4.340 0.002 0.000 0.288 166 L C -1.093 175.708 176.870 -0.114 0.000 1.046 166 L CA -0.529 54.316 54.840 0.009 0.000 0.805 166 L CB 0.887 42.934 42.059 -0.021 0.000 1.193 166 L HN 0.417 nan 8.230 nan 0.000 0.426 167 Y N 1.749 121.941 120.300 -0.181 0.000 2.634 167 Y HA 0.476 5.028 4.550 0.003 0.000 0.340 167 Y C -0.610 175.142 175.900 -0.247 0.000 1.058 167 Y CA -0.900 57.115 58.100 -0.142 0.000 1.081 167 Y CB 1.672 40.057 38.460 -0.126 0.000 1.295 167 Y HN 0.207 nan 8.280 nan 0.000 0.487 168 F N 3.198 123.201 119.950 0.088 0.000 2.361 168 F HA 0.493 5.021 4.527 0.002 0.000 0.364 168 F C 0.174 175.895 175.800 -0.131 0.000 1.120 168 F CA -1.076 56.894 58.000 -0.050 0.000 1.102 168 F CB 0.467 39.452 39.000 -0.025 0.000 1.183 168 F HN 0.253 nan 8.300 nan 0.000 0.476 169 I N 0.763 121.247 120.570 -0.144 0.000 2.924 169 I HA 0.659 4.831 4.170 0.002 0.000 0.316 169 I C -0.844 175.089 176.117 -0.307 0.000 1.014 169 I CA -0.985 60.174 61.300 -0.235 0.000 1.106 169 I CB 2.158 39.971 38.000 -0.311 0.000 1.311 169 I HN 0.490 nan 8.210 nan 0.000 0.502 170 K N 3.781 124.082 120.400 -0.165 0.000 2.739 170 K HA 0.465 4.787 4.320 0.002 0.000 0.288 170 K C -2.924 173.672 176.600 -0.006 0.000 1.142 170 K CA -1.109 55.139 56.287 -0.065 0.000 1.060 170 K CB 1.763 34.253 32.500 -0.016 0.000 1.338 170 K HN 0.388 nan 8.250 nan 0.000 0.514 171 P HA 0.049 nan 4.420 nan 0.000 0.274 171 P C 0.867 178.189 177.300 0.038 0.000 1.264 171 P CA -0.384 62.742 63.100 0.043 0.000 0.795 171 P CB 0.664 32.402 31.700 0.062 0.000 1.064 172 L N -0.158 121.083 121.223 0.030 0.000 1.976 172 L HA -0.149 4.192 4.340 0.002 0.000 0.209 172 L C 1.642 178.528 176.870 0.026 0.000 1.071 172 L CA 1.854 56.709 54.840 0.024 0.000 0.746 172 L CB -0.816 41.255 42.059 0.021 0.000 0.890 172 L HN 0.326 nan 8.230 nan 0.000 0.432 173 K N 0.541 120.954 120.400 0.021 0.000 2.546 173 K HA 0.210 4.531 4.320 0.002 0.000 0.198 173 K C 0.365 176.989 176.600 0.040 0.000 1.028 173 K CA -0.273 56.028 56.287 0.024 0.000 1.150 173 K CB 0.001 32.508 32.500 0.011 0.000 0.876 173 K HN 0.203 nan 8.250 nan 0.000 0.508 174 A N 1.148 124.002 122.820 0.057 0.000 2.366 174 A HA 0.123 4.444 4.320 0.002 0.000 0.272 174 A C 0.565 178.196 177.584 0.079 0.000 1.135 174 A CA -0.446 51.646 52.037 0.092 0.000 0.804 174 A CB 0.201 19.290 19.000 0.149 0.000 1.064 174 A HN 0.316 nan 8.150 nan 0.000 0.499 175 N N -0.149 118.599 118.700 0.080 0.000 2.084 175 N HA -0.120 4.622 4.740 0.002 0.000 0.190 175 N C 0.561 176.111 175.510 0.067 0.000 1.030 175 N CA 1.171 54.259 53.050 0.063 0.000 0.849 175 N CB 0.096 38.617 38.487 0.058 0.000 1.012 175 N HN 0.748 nan 8.380 nan 0.000 0.423 176 Q N -0.009 119.852 119.800 0.102 0.000 2.501 176 Q HA 0.154 4.495 4.340 0.002 0.000 0.288 176 Q C -1.343 174.767 176.000 0.184 0.000 1.051 176 Q CA -0.764 55.101 55.803 0.104 0.000 0.788 176 Q CB 1.399 30.192 28.738 0.091 0.000 1.469 176 Q HN 0.140 nan 8.270 nan 0.000 0.416 177 Q N 0.728 120.604 119.800 0.126 0.000 2.526 177 Q HA 0.606 4.948 4.340 0.002 0.000 0.207 177 Q C -0.786 175.452 176.000 0.396 0.000 1.078 177 Q CA -0.421 55.469 55.803 0.146 0.000 1.041 177 Q CB 0.651 29.381 28.738 -0.014 0.000 1.228 177 Q HN 0.556 nan 8.270 nan 0.000 0.603 178 F N -3.068 117.104 119.950 0.370 0.000 2.725 178 F HA 0.432 4.961 4.527 0.002 0.000 0.311 178 F C -2.019 173.890 175.800 0.181 0.000 1.121 178 F CA -1.537 56.670 58.000 0.345 0.000 0.978 178 F CB 0.442 39.525 39.000 0.139 0.000 1.274 178 F HN 0.527 nan 8.300 nan 0.000 0.440 179 L N 3.869 125.088 121.223 -0.006 0.000 2.439 179 L HA 0.778 5.119 4.340 0.002 0.000 0.269 179 L C -0.307 176.510 176.870 -0.088 0.000 1.179 179 L CA -0.004 54.581 54.840 -0.425 0.000 0.828 179 L CB 1.371 43.099 42.059 -0.551 0.000 1.106 179 L HN 0.988 nan 8.230 nan 0.000 0.467 180 V N 1.596 121.425 119.914 -0.141 0.000 3.216 180 V HA 0.446 4.567 4.120 0.002 0.000 0.302 180 V C -1.566 174.527 176.094 -0.001 0.000 1.286 180 V CA -1.088 61.195 62.300 -0.028 0.000 1.048 180 V CB 1.333 33.169 31.823 0.023 0.000 1.081 180 V HN 0.706 nan 8.190 nan 0.000 0.442 181 Y N 1.358 121.611 120.300 -0.080 0.000 2.335 181 Y HA 0.772 5.323 4.550 0.002 0.000 0.339 181 Y C -0.122 175.805 175.900 0.046 0.000 0.987 181 Y CA -0.744 57.341 58.100 -0.026 0.000 1.140 181 Y CB 1.041 39.475 38.460 -0.043 0.000 1.173 181 Y HN 0.995 nan 8.280 nan 0.000 0.486 182 c N 5.672 123.901 118.600 -0.619 0.000 2.366 182 c HA 0.441 5.013 4.570 0.002 0.000 0.345 182 c C -0.235 173.417 174.090 -0.731 0.000 1.209 182 c CA -0.758 55.262 56.329 -0.515 0.000 2.050 182 c CB 0.849 43.085 42.510 -0.456 0.000 2.359 182 c HN 0.870 nan 8.230 nan 0.000 0.527 183 E N 2.394 122.424 120.200 -0.283 0.000 2.182 183 E HA 0.589 4.940 4.350 0.002 0.000 0.258 183 E C -1.419 175.242 176.600 0.101 0.000 0.879 183 E CA -0.241 56.109 56.400 -0.083 0.000 0.754 183 E CB 0.659 30.412 29.700 0.087 0.000 1.162 183 E HN 0.644 nan 8.360 nan 0.000 0.419 184 I N 4.628 125.207 120.570 0.014 0.000 2.382 184 I HA 0.239 4.411 4.170 0.002 0.000 0.286 184 I C -0.231 175.922 176.117 0.060 0.000 1.002 184 I CA -0.972 60.341 61.300 0.022 0.000 1.135 184 I CB 1.341 39.300 38.000 -0.069 0.000 1.288 184 I HN 0.547 nan 8.210 nan 0.000 0.448 185 D N 4.167 124.629 120.400 0.103 0.000 2.506 185 D HA 0.260 4.901 4.640 0.002 0.000 0.272 185 D C 1.410 177.731 176.300 0.036 0.000 1.214 185 D CA -0.598 53.452 54.000 0.083 0.000 1.067 185 D CB 0.634 41.518 40.800 0.140 0.000 1.117 185 D HN 0.499 nan 8.370 nan 0.000 0.578 186 G N -1.181 107.636 108.800 0.029 0.000 2.448 186 G HA2 -0.252 3.710 3.960 0.002 0.000 0.219 186 G HA3 -0.252 3.710 3.960 0.002 0.000 0.219 186 G C 1.383 176.284 174.900 0.002 0.000 1.127 186 G CA 0.829 45.936 45.100 0.012 0.000 0.766 186 G HN 0.462 nan 8.290 nan 0.000 0.552 187 S N -0.121 115.583 115.700 0.006 0.000 2.607 187 S HA 0.314 4.786 4.470 0.002 0.000 0.224 187 S C 1.579 176.159 174.600 -0.035 0.000 0.969 187 S CA 1.087 59.280 58.200 -0.012 0.000 0.927 187 S CB -0.513 62.683 63.200 -0.006 0.000 0.772 187 S HN 1.452 nan 8.310 nan 0.000 0.533 188 G N 1.945 110.725 108.800 -0.033 0.000 2.341 188 G HA2 -0.184 3.777 3.960 0.002 0.000 0.278 188 G HA3 -0.184 3.777 3.960 0.002 0.000 0.278 188 G C -0.630 174.205 174.900 -0.108 0.000 1.111 188 G CA -0.210 44.853 45.100 -0.062 0.000 0.982 188 G HN 0.496 nan 8.290 nan 0.000 0.502 189 N N -0.034 118.597 118.700 -0.115 0.000 2.362 189 N HA 0.637 5.379 4.740 0.002 0.000 0.298 189 N C 0.383 175.714 175.510 -0.299 0.000 1.048 189 N CA 0.294 53.189 53.050 -0.258 0.000 0.858 189 N CB 1.887 40.181 38.487 -0.322 0.000 1.218 189 N HN 0.557 nan 8.380 nan 0.000 0.488 190 G N 1.216 109.785 108.800 -0.384 0.000 2.607 190 G HA2 0.337 4.298 3.960 0.002 0.000 0.332 190 G HA3 0.337 4.298 3.960 0.002 0.000 0.332 190 G C -0.961 173.759 174.900 -0.300 0.000 1.046 190 G CA -0.557 44.365 45.100 -0.296 0.000 1.099 190 G HN 0.454 nan 8.290 nan 0.000 0.451 191 W N 2.516 123.754 121.300 -0.102 0.000 2.416 191 W HA 0.349 5.011 4.660 0.002 0.000 0.318 191 W C 0.419 176.908 176.519 -0.050 0.000 1.150 191 W CA -0.613 56.700 57.345 -0.054 0.000 1.392 191 W CB 0.939 30.366 29.460 -0.054 0.000 1.311 191 W HN 0.239 nan 8.180 nan 0.000 0.436 192 T N 3.562 118.237 114.554 0.201 0.000 2.727 192 T HA 0.244 4.595 4.350 0.002 0.000 0.295 192 T C 0.234 175.088 174.700 0.257 0.000 0.915 192 T CA -0.511 61.693 62.100 0.173 0.000 1.066 192 T CB 0.177 69.141 68.868 0.161 0.000 0.891 192 T HN 0.040 nan 8.240 nan 0.000 0.516 193 V N 5.289 125.367 119.914 0.272 0.000 2.546 193 V HA 0.321 4.442 4.120 0.002 0.000 0.284 193 V C 0.578 176.884 176.094 0.353 0.000 1.050 193 V CA -0.419 62.037 62.300 0.261 0.000 0.981 193 V CB 0.411 32.471 31.823 0.395 0.000 0.990 193 V HN 0.962 nan 8.190 nan 0.000 0.474 194 F N 0.845 120.834 119.950 0.065 0.000 2.746 194 F HA 0.542 5.070 4.527 0.002 0.000 0.320 194 F C 0.222 175.732 175.800 -0.485 0.000 1.097 194 F CA -0.269 57.665 58.000 -0.111 0.000 1.195 194 F CB 0.411 39.254 39.000 -0.262 0.000 1.056 194 F HN 0.451 nan 8.300 nan 0.000 0.562 195 Q N 2.130 121.478 119.800 -0.753 0.000 2.378 195 Q HA 0.398 4.739 4.340 0.002 0.000 0.262 195 Q C -2.099 173.507 176.000 -0.657 0.000 0.978 195 Q CA -0.300 55.138 55.803 -0.609 0.000 0.918 195 Q CB 2.539 31.234 28.738 -0.072 0.000 1.415 195 Q HN 0.375 nan 8.270 nan 0.000 0.409 196 K N 2.772 122.777 120.400 -0.659 0.000 2.565 196 K HA 0.547 4.868 4.320 0.002 0.000 0.251 196 K C -1.641 174.833 176.600 -0.210 0.000 0.956 196 K CA -0.393 55.653 56.287 -0.402 0.000 0.809 196 K CB 1.145 33.422 32.500 -0.372 0.000 1.267 196 K HN 0.476 nan 8.250 nan 0.000 0.438 197 R N 3.937 124.339 120.500 -0.162 0.000 2.740 197 R HA 0.578 4.919 4.340 0.002 0.000 0.282 197 R C -0.287 175.972 176.300 -0.068 0.000 0.969 197 R CA -0.813 55.218 56.100 -0.114 0.000 0.918 197 R CB 1.191 31.417 30.300 -0.123 0.000 1.175 197 R HN 0.658 nan 8.270 nan 0.000 0.464 198 L N -1.649 119.523 121.223 -0.084 0.000 4.757 198 L HA 0.292 4.633 4.340 0.002 0.000 0.477 198 L C 0.136 176.879 176.870 -0.211 0.000 0.932 198 L CA 0.131 54.914 54.840 -0.094 0.000 1.868 198 L CB -0.174 41.823 42.059 -0.104 0.000 1.883 198 L HN 0.584 nan 8.230 nan 0.000 0.620 199 D N -1.045 119.035 120.400 -0.533 0.000 2.411 199 D HA 0.307 4.948 4.640 0.002 0.000 0.374 199 D C 1.363 177.065 176.300 -0.996 0.000 1.187 199 D CA 0.567 54.185 54.000 -0.638 0.000 0.928 199 D CB -0.077 40.575 40.800 -0.246 0.000 1.402 199 D HN 0.394 nan 8.370 nan 0.000 0.478 200 G N 0.882 108.994 108.800 -1.147 0.000 2.160 200 G HA2 -0.340 3.621 3.960 0.002 0.000 0.251 200 G HA3 -0.340 3.621 3.960 0.002 0.000 0.251 200 G C 1.149 175.933 174.900 -0.193 0.000 1.008 200 G CA 1.089 45.806 45.100 -0.637 0.000 0.724 200 G HN 0.896 nan 8.290 nan 0.000 0.514 201 S N -2.008 113.613 115.700 -0.132 0.000 2.453 201 S HA 0.317 4.788 4.470 0.002 0.000 0.231 201 S C 0.940 175.591 174.600 0.084 0.000 1.005 201 S CA 0.966 59.159 58.200 -0.012 0.000 0.949 201 S CB 0.528 63.728 63.200 -0.001 0.000 0.774 201 S HN 0.858 nan 8.310 nan 0.000 0.510 202 V N 2.831 122.843 119.914 0.164 0.000 2.398 202 V HA 0.359 4.480 4.120 0.002 0.000 0.286 202 V C -0.482 175.829 176.094 0.361 0.000 1.026 202 V CA -0.889 61.572 62.300 0.269 0.000 0.868 202 V CB 1.277 33.320 31.823 0.367 0.000 0.982 202 V HN 0.318 nan 8.190 nan 0.000 0.443 203 D N 3.292 123.817 120.400 0.209 0.000 2.339 203 D HA 0.167 4.808 4.640 0.002 0.000 0.256 203 D C 0.301 176.704 176.300 0.171 0.000 1.214 203 D CA 0.109 54.214 54.000 0.176 0.000 0.877 203 D CB 0.622 41.450 40.800 0.046 0.000 1.111 203 D HN 0.368 nan 8.370 nan 0.000 0.478 204 F N 2.354 122.361 119.950 0.095 0.000 2.797 204 F HA 0.141 4.670 4.527 0.002 0.000 0.302 204 F C 1.494 177.346 175.800 0.086 0.000 1.130 204 F CA 0.033 58.128 58.000 0.160 0.000 1.387 204 F CB -0.085 39.081 39.000 0.276 0.000 1.107 204 F HN 0.298 nan 8.300 nan 0.000 0.577 205 K N 2.150 122.615 120.400 0.108 0.000 2.111 205 K HA 0.094 4.416 4.320 0.002 0.000 0.249 205 K C -0.466 176.125 176.600 -0.014 0.000 1.157 205 K CA 0.032 56.369 56.287 0.085 0.000 1.048 205 K CB -0.218 32.302 32.500 0.033 0.000 1.498 205 K HN -0.165 nan 8.250 nan 0.000 0.344 206 K N 2.279 122.689 120.400 0.017 0.000 2.318 206 K HA 0.179 4.500 4.320 0.002 0.000 0.249 206 K C -0.026 176.732 176.600 0.264 0.000 0.942 206 K CA -0.843 55.380 56.287 -0.107 0.000 0.808 206 K CB 1.414 33.367 32.500 -0.912 0.000 1.189 206 K HN 0.657 nan 8.250 nan 0.000 0.428 207 N N 0.823 119.682 118.700 0.264 0.000 2.294 207 N HA -0.013 4.729 4.740 0.002 0.000 0.248 207 N C 1.029 176.701 175.510 0.271 0.000 1.300 207 N CA -0.269 52.961 53.050 0.301 0.000 0.925 207 N CB 0.567 39.229 38.487 0.291 0.000 1.188 207 N HN 0.666 nan 8.380 nan 0.000 0.512 208 W N 0.518 121.815 121.300 -0.004 0.000 2.315 208 W HA -0.207 4.454 4.660 0.002 0.000 0.323 208 W C 1.640 178.227 176.519 0.114 0.000 1.233 208 W CA 1.063 58.439 57.345 0.052 0.000 1.267 208 W CB -0.231 29.203 29.460 -0.043 0.000 1.160 208 W HN 0.403 nan 8.180 nan 0.000 0.474 209 I N 1.261 121.961 120.570 0.218 0.000 2.208 209 I HA -0.323 3.849 4.170 0.002 0.000 0.245 209 I C 2.433 178.571 176.117 0.035 0.000 1.097 209 I CA 1.744 63.106 61.300 0.102 0.000 1.363 209 I CB -1.608 36.473 38.000 0.135 0.000 1.051 209 I HN 0.206 nan 8.210 nan 0.000 0.413 210 Q N -0.964 118.866 119.800 0.051 0.000 2.291 210 Q HA -0.197 4.144 4.340 0.002 0.000 0.206 210 Q C 1.931 177.960 176.000 0.047 0.000 0.976 210 Q CA 1.382 57.181 55.803 -0.007 0.000 0.875 210 Q CB -0.093 28.550 28.738 -0.159 0.000 0.927 210 Q HN 0.514 nan 8.270 nan 0.000 0.450 211 Y N -0.038 120.240 120.300 -0.037 0.000 2.503 211 Y HA 0.009 4.561 4.550 0.003 0.000 0.278 211 Y C 2.174 177.989 175.900 -0.142 0.000 1.111 211 Y CA 0.599 58.666 58.100 -0.054 0.000 1.270 211 Y CB 0.437 38.767 38.460 -0.217 0.000 1.063 211 Y HN -0.072 nan 8.280 nan 0.000 0.548 212 K N 0.336 120.625 120.400 -0.185 0.000 2.021 212 K HA -0.107 4.214 4.320 0.002 0.000 0.205 212 K C 1.384 177.872 176.600 -0.186 0.000 1.047 212 K CA 1.440 57.517 56.287 -0.350 0.000 0.943 212 K CB 0.130 32.432 32.500 -0.330 0.000 0.725 212 K HN 0.141 nan 8.250 nan 0.000 0.439 213 E N 0.232 120.385 120.200 -0.078 0.000 2.371 213 E HA 0.072 4.423 4.350 0.002 0.000 0.194 213 E C 0.686 177.263 176.600 -0.038 0.000 1.012 213 E CA 0.745 57.108 56.400 -0.062 0.000 0.860 213 E CB 0.287 29.976 29.700 -0.018 0.000 0.811 213 E HN 0.521 nan 8.360 nan 0.000 0.502 214 G N 1.603 110.442 108.800 0.065 0.000 2.692 214 G HA2 -0.057 3.904 3.960 0.002 0.000 0.686 214 G HA3 -0.057 3.904 3.960 0.002 0.000 0.686 214 G C -0.587 174.406 174.900 0.154 0.000 1.243 214 G CA -0.412 44.766 45.100 0.128 0.000 0.782 214 G HN 0.180 nan 8.290 nan 0.000 0.625 215 F N -0.228 119.701 119.950 -0.035 0.000 2.643 215 F HA 0.973 5.501 4.527 0.002 0.000 0.314 215 F C 0.739 176.470 175.800 -0.115 0.000 1.096 215 F CA -0.269 57.641 58.000 -0.150 0.000 0.953 215 F CB 1.469 40.299 39.000 -0.284 0.000 1.345 215 F HN 2.466 nan 8.300 nan 0.000 0.468 216 G N 0.882 109.628 108.800 -0.089 0.000 2.526 216 G HA2 0.149 4.110 3.960 0.002 0.000 0.250 216 G HA3 0.149 4.110 3.960 0.002 0.000 0.250 216 G C -2.017 172.630 174.900 -0.421 0.000 1.289 216 G CA -0.722 44.271 45.100 -0.178 0.000 0.947 216 G HN 1.215 nan 8.290 nan 0.000 0.517 217 H N -1.333 117.778 119.070 0.068 0.000 2.679 217 H HA 0.733 5.291 4.556 0.003 0.000 0.367 217 H C 0.003 175.247 175.328 -0.139 0.000 1.162 217 H CA -0.758 55.276 56.048 -0.024 0.000 1.181 217 H CB 1.723 31.483 29.762 -0.004 0.000 1.693 217 H HN 0.495 nan 8.280 nan 0.000 0.538 218 L N 2.159 123.333 121.223 -0.082 0.000 2.296 218 L HA 0.459 4.800 4.340 0.002 0.000 0.286 218 L C -0.311 176.492 176.870 -0.112 0.000 1.023 218 L CA -0.661 54.028 54.840 -0.251 0.000 0.812 218 L CB 1.297 43.186 42.059 -0.282 0.000 1.223 218 L HN 0.648 nan 8.230 nan 0.000 0.421 219 S N 2.107 117.731 115.700 -0.128 0.000 2.503 219 S HA 0.529 5.001 4.470 0.002 0.000 0.301 219 S C -2.047 172.542 174.600 -0.018 0.000 1.087 219 S CA -1.397 56.761 58.200 -0.070 0.000 1.042 219 S CB 2.004 65.157 63.200 -0.079 0.000 1.043 219 S HN 0.465 nan 8.310 nan 0.000 0.489 220 P HA 0.069 nan 4.420 nan 0.000 0.242 220 P C 0.636 178.061 177.300 0.207 0.000 1.197 220 P CA 0.544 63.744 63.100 0.166 0.000 0.765 220 P CB -0.366 31.404 31.700 0.117 0.000 0.936 221 T N -6.314 108.287 114.554 0.078 0.000 3.111 221 T HA 0.386 4.738 4.350 0.002 0.000 0.284 221 T C 1.217 175.851 174.700 -0.111 0.000 0.983 221 T CA 0.272 62.404 62.100 0.054 0.000 0.900 221 T CB -0.462 68.420 68.868 0.022 0.000 1.132 221 T HN 0.133 nan 8.240 nan 0.000 0.531 222 G N 2.557 111.101 108.800 -0.427 0.000 2.366 222 G HA2 -0.271 3.690 3.960 0.002 0.000 0.299 222 G HA3 -0.271 3.690 3.960 0.002 0.000 0.299 222 G C 0.566 175.319 174.900 -0.246 0.000 1.020 222 G CA 0.741 45.469 45.100 -0.621 0.000 1.026 222 G HN 1.092 nan 8.290 nan 0.000 0.512 223 T N -3.547 110.917 114.554 -0.150 0.000 3.129 223 T HA 0.516 4.868 4.350 0.002 0.000 0.267 223 T C 0.685 175.354 174.700 -0.052 0.000 1.018 223 T CA 0.766 62.815 62.100 -0.085 0.000 0.903 223 T CB 1.208 70.040 68.868 -0.059 0.000 1.067 223 T HN 0.601 nan 8.240 nan 0.000 0.549 224 T N 1.031 115.566 114.554 -0.032 0.000 2.940 224 T HA 0.513 4.864 4.350 0.002 0.000 0.288 224 T C -1.290 173.496 174.700 0.143 0.000 1.033 224 T CA -0.608 61.524 62.100 0.053 0.000 1.033 224 T CB 2.043 70.948 68.868 0.063 0.000 1.079 224 T HN 0.382 nan 8.240 nan 0.000 0.496 225 E N 1.583 121.896 120.200 0.188 0.000 2.191 225 E HA 0.646 4.998 4.350 0.002 0.000 0.274 225 E C -1.023 175.791 176.600 0.356 0.000 0.948 225 E CA -0.675 55.851 56.400 0.210 0.000 0.802 225 E CB 0.797 30.599 29.700 0.170 0.000 1.137 225 E HN 0.521 nan 8.360 nan 0.000 0.397 226 F N 1.169 121.191 119.950 0.120 0.000 2.978 226 F HA 0.526 5.055 4.527 0.002 0.000 0.324 226 F C -2.294 173.479 175.800 -0.044 0.000 1.157 226 F CA -1.188 56.776 58.000 -0.059 0.000 0.879 226 F CB 1.067 40.004 39.000 -0.104 0.000 1.364 226 F HN 0.512 nan 8.300 nan 0.000 0.465 227 W N 3.949 125.003 121.300 -0.410 0.000 2.884 227 W HA 0.386 5.047 4.660 0.002 0.000 0.336 227 W C -0.609 175.861 176.519 -0.080 0.000 1.038 227 W CA -0.833 56.231 57.345 -0.468 0.000 1.247 227 W CB 2.135 30.840 29.460 -1.259 0.000 1.351 227 W HN 0.866 nan 8.180 nan 0.000 0.446 228 L N 5.173 126.228 121.223 -0.279 0.000 2.042 228 L HA 0.187 4.528 4.340 0.002 0.000 0.210 228 L C 0.918 177.595 176.870 -0.322 0.000 1.076 228 L CA 2.867 57.620 54.840 -0.144 0.000 0.749 228 L CB -0.598 41.461 42.059 -0.000 0.000 0.893 228 L HN 0.687 nan 8.230 nan 0.000 0.432 229 G N -1.485 106.949 108.800 -0.611 0.000 3.088 229 G HA2 -0.168 3.793 3.960 0.002 0.000 0.620 229 G HA3 -0.168 3.793 3.960 0.002 0.000 0.620 229 G C 0.080 174.741 174.900 -0.400 0.000 1.375 229 G CA -0.038 44.895 45.100 -0.278 0.000 1.016 229 G HN 0.284 nan 8.290 nan 0.000 0.590 230 N N 0.262 118.735 118.700 -0.379 0.000 2.060 230 N HA -0.239 4.502 4.740 0.002 0.000 0.195 230 N C 2.005 177.115 175.510 -0.667 0.000 1.028 230 N CA 1.703 54.308 53.050 -0.742 0.000 0.861 230 N CB 0.008 37.596 38.487 -1.498 0.000 1.029 230 N HN 0.645 nan 8.380 nan 0.000 0.428 231 E N 1.668 121.523 120.200 -0.576 0.000 2.085 231 E HA -0.181 4.171 4.350 0.002 0.000 0.194 231 E C 1.515 178.042 176.600 -0.121 0.000 0.994 231 E CA 1.545 57.866 56.400 -0.132 0.000 0.801 231 E CB 0.071 29.737 29.700 -0.057 0.000 0.743 231 E HN 0.295 nan 8.360 nan 0.000 0.453 232 K N 0.005 120.220 120.400 -0.308 0.000 2.002 232 K HA -0.094 4.228 4.320 0.002 0.000 0.209 232 K C 2.390 178.883 176.600 -0.179 0.000 1.048 232 K CA 1.674 57.722 56.287 -0.397 0.000 0.930 232 K CB -0.420 31.674 32.500 -0.676 0.000 0.714 232 K HN 0.200 nan 8.250 nan 0.000 0.438 233 I N 0.966 121.388 120.570 -0.248 0.000 2.194 233 I HA -0.340 3.832 4.170 0.002 0.000 0.246 233 I C 2.713 178.752 176.117 -0.130 0.000 1.093 233 I CA 1.602 62.751 61.300 -0.252 0.000 1.355 233 I CB -0.558 37.142 38.000 -0.500 0.000 1.046 233 I HN 0.276 nan 8.210 nan 0.000 0.413 234 H N 1.679 120.656 119.070 -0.154 0.000 2.267 234 H HA -0.182 4.375 4.556 0.002 0.000 0.297 234 H C 2.122 177.416 175.328 -0.056 0.000 1.080 234 H CA 1.978 57.993 56.048 -0.055 0.000 1.278 234 H CB -0.583 29.235 29.762 0.093 0.000 1.365 234 H HN 0.181 nan 8.280 nan 0.000 0.489 235 L N -0.328 120.731 121.223 -0.273 0.000 2.089 235 L HA -0.223 4.119 4.340 0.002 0.000 0.213 235 L C 2.677 179.439 176.870 -0.180 0.000 1.079 235 L CA 1.700 56.378 54.840 -0.271 0.000 0.758 235 L CB -0.492 41.538 42.059 -0.048 0.000 0.891 235 L HN 0.359 nan 8.230 nan 0.000 0.433 236 I N -0.690 119.803 120.570 -0.128 0.000 2.162 236 I HA -0.241 3.930 4.170 0.002 0.000 0.238 236 I C 2.802 178.644 176.117 -0.459 0.000 1.076 236 I CA 1.443 62.641 61.300 -0.171 0.000 1.353 236 I CB -0.606 37.333 38.000 -0.101 0.000 1.063 236 I HN 0.295 nan 8.210 nan 0.000 0.408 237 S N 0.204 115.604 115.700 -0.499 0.000 2.400 237 S HA -0.172 4.299 4.470 0.002 0.000 0.232 237 S C 1.663 176.087 174.600 -0.293 0.000 1.025 237 S CA 1.538 59.385 58.200 -0.589 0.000 0.993 237 S CB -1.199 61.813 63.200 -0.315 0.000 0.808 237 S HN 0.600 nan 8.310 nan 0.000 0.478 238 T N 0.348 114.767 114.554 -0.225 0.000 3.240 238 T HA 0.395 4.747 4.350 0.002 0.000 0.248 238 T C -0.116 174.534 174.700 -0.084 0.000 0.929 238 T CA -0.851 61.175 62.100 -0.123 0.000 0.939 238 T CB -0.479 68.297 68.868 -0.153 0.000 1.114 238 T HN 0.743 nan 8.240 nan 0.000 0.558 239 Q N -0.244 119.551 119.800 -0.008 0.000 2.345 239 Q HA 0.651 4.992 4.340 0.002 0.000 0.268 239 Q C 0.351 176.411 176.000 0.099 0.000 1.054 239 Q CA -0.789 55.036 55.803 0.037 0.000 0.835 239 Q CB 1.650 30.411 28.738 0.038 0.000 1.339 239 Q HN 0.094 nan 8.270 nan 0.000 0.447 240 S N 1.431 117.168 115.700 0.061 0.000 3.143 240 S HA -0.340 4.131 4.470 0.002 0.000 0.291 240 S C 0.848 175.484 174.600 0.061 0.000 1.294 240 S CA 1.773 60.007 58.200 0.056 0.000 1.115 240 S CB -1.673 61.561 63.200 0.058 0.000 1.318 240 S HN 2.251 nan 8.310 nan 0.000 0.685 241 A N -0.975 121.888 122.820 0.072 0.000 2.790 241 A HA -0.243 4.079 4.320 0.002 0.000 0.277 241 A C 0.459 178.096 177.584 0.089 0.000 1.435 241 A CA 1.546 53.627 52.037 0.073 0.000 0.877 241 A CB -2.688 16.343 19.000 0.052 0.000 1.007 241 A HN 1.848 nan 8.150 nan 0.000 0.613 242 I N -1.899 118.737 120.570 0.110 0.000 2.532 242 I HA 0.601 4.773 4.170 0.002 0.000 0.292 242 I C -1.694 174.499 176.117 0.127 0.000 1.014 242 I CA -2.420 58.927 61.300 0.079 0.000 1.340 242 I CB 0.715 38.724 38.000 0.014 0.000 1.422 242 I HN 0.147 nan 8.210 nan 0.000 0.528 243 P HA 0.114 nan 4.420 nan 0.000 0.266 243 P C -1.529 175.830 177.300 0.098 0.000 1.215 243 P CA 0.649 63.836 63.100 0.144 0.000 0.763 243 P CB 0.251 32.061 31.700 0.183 0.000 0.806 244 Y N 1.791 122.176 120.300 0.142 0.000 2.587 244 Y HA 0.641 5.192 4.550 0.002 0.000 0.337 244 Y C 0.505 176.504 175.900 0.166 0.000 1.065 244 Y CA -0.472 57.730 58.100 0.171 0.000 1.126 244 Y CB 2.297 40.875 38.460 0.197 0.000 1.279 244 Y HN 0.524 nan 8.280 nan 0.000 0.489 245 A N 1.479 124.528 122.820 0.381 0.000 2.527 245 A HA 0.795 5.117 4.320 0.002 0.000 0.293 245 A C -2.361 175.342 177.584 0.199 0.000 1.117 245 A CA -0.673 51.494 52.037 0.215 0.000 0.723 245 A CB 1.708 20.816 19.000 0.180 0.000 1.313 245 A HN 0.632 nan 8.150 nan 0.000 0.411 246 L N 0.453 121.707 121.223 0.052 0.000 2.385 246 L HA 0.810 5.152 4.340 0.002 0.000 0.273 246 L C -0.343 176.525 176.870 -0.004 0.000 0.990 246 L CA -0.279 54.485 54.840 -0.127 0.000 0.821 246 L CB 1.762 43.419 42.059 -0.670 0.000 1.279 246 L HN 0.830 nan 8.230 nan 0.000 0.412 247 R N 3.827 124.326 120.500 -0.001 0.000 2.637 247 R HA 0.858 5.199 4.340 0.002 0.000 0.291 247 R C -1.894 174.268 176.300 -0.230 0.000 0.963 247 R CA -0.663 55.375 56.100 -0.104 0.000 0.901 247 R CB 1.925 32.123 30.300 -0.171 0.000 1.160 247 R HN 0.548 nan 8.270 nan 0.000 0.457 248 V N 3.585 123.326 119.914 -0.288 0.000 2.444 248 V HA 0.347 4.469 4.120 0.002 0.000 0.294 248 V C -0.643 175.173 176.094 -0.464 0.000 1.022 248 V CA -0.774 61.293 62.300 -0.389 0.000 0.850 248 V CB 1.627 33.155 31.823 -0.492 0.000 0.992 248 V HN 0.830 nan 8.190 nan 0.000 0.426 249 E N 4.890 124.826 120.200 -0.439 0.000 2.166 249 E HA 0.607 4.959 4.350 0.002 0.000 0.275 249 E C -1.365 174.971 176.600 -0.439 0.000 0.941 249 E CA -0.765 55.373 56.400 -0.437 0.000 0.784 249 E CB 2.198 31.673 29.700 -0.375 0.000 1.115 249 E HN 0.289 nan 8.360 nan 0.000 0.399 250 L N 1.859 122.768 121.223 -0.522 0.000 2.319 250 L HA 0.544 4.886 4.340 0.002 0.000 0.267 250 L C -0.252 176.421 176.870 -0.328 0.000 1.011 250 L CA -0.531 54.035 54.840 -0.458 0.000 0.818 250 L CB 1.617 43.281 42.059 -0.658 0.000 1.316 250 L HN 0.696 nan 8.230 nan 0.000 0.432 251 E N 0.680 120.832 120.200 -0.079 0.000 2.321 251 E HA 0.277 4.629 4.350 0.002 0.000 0.281 251 E C -1.495 175.206 176.600 0.168 0.000 0.910 251 E CA -0.549 55.883 56.400 0.052 0.000 0.770 251 E CB 2.110 31.762 29.700 -0.080 0.000 1.225 251 E HN 0.699 nan 8.360 nan 0.000 0.417 252 D N 2.075 122.680 120.400 0.342 0.000 2.469 252 D HA 0.080 4.721 4.640 0.002 0.000 0.278 252 D C 0.148 176.500 176.300 0.087 0.000 1.231 252 D CA -0.364 53.840 54.000 0.341 0.000 1.075 252 D CB 0.180 41.215 40.800 0.392 0.000 1.121 252 D HN 0.533 nan 8.370 nan 0.000 0.571 253 W N -0.721 120.706 121.300 0.212 0.000 3.364 253 W HA 0.335 4.996 4.660 0.002 0.000 0.397 253 W C 0.461 177.045 176.519 0.109 0.000 1.107 253 W CA -0.474 56.948 57.345 0.128 0.000 1.892 253 W CB -0.433 29.087 29.460 0.100 0.000 1.027 253 W HN 0.186 nan 8.180 nan 0.000 0.761 254 N N -0.436 118.401 118.700 0.228 0.000 2.232 254 N HA 0.096 4.838 4.740 0.002 0.000 0.240 254 N C 1.402 176.973 175.510 0.103 0.000 1.307 254 N CA 0.687 53.828 53.050 0.152 0.000 0.859 254 N CB 1.182 39.747 38.487 0.130 0.000 1.260 254 N HN 0.206 nan 8.380 nan 0.000 0.501 255 G N 1.809 110.656 108.800 0.078 0.000 2.228 255 G HA2 -0.368 3.594 3.960 0.002 0.000 0.270 255 G HA3 -0.368 3.594 3.960 0.002 0.000 0.270 255 G C 0.226 175.167 174.900 0.068 0.000 0.976 255 G CA 0.245 45.372 45.100 0.044 0.000 0.636 255 G HN 0.357 nan 8.290 nan 0.000 0.542 256 R N 1.421 121.998 120.500 0.128 0.000 2.449 256 R HA 0.460 4.801 4.340 0.002 0.000 0.296 256 R C 0.766 177.220 176.300 0.258 0.000 1.047 256 R CA 0.855 57.067 56.100 0.186 0.000 1.018 256 R CB 0.381 30.811 30.300 0.216 0.000 0.962 256 R HN 0.456 nan 8.270 nan 0.000 0.428 257 T N -1.239 113.386 114.554 0.119 0.000 2.926 257 T HA 0.700 5.052 4.350 0.002 0.000 0.289 257 T C -0.245 174.293 174.700 -0.270 0.000 1.054 257 T CA -0.868 61.180 62.100 -0.088 0.000 1.015 257 T CB 1.993 70.774 68.868 -0.145 0.000 1.167 257 T HN 0.612 nan 8.240 nan 0.000 0.526 258 S N -0.314 115.019 115.700 -0.612 0.000 2.588 258 S HA 0.822 5.293 4.470 0.002 0.000 0.269 258 S C -0.725 173.505 174.600 -0.617 0.000 1.157 258 S CA -0.599 57.192 58.200 -0.681 0.000 0.824 258 S CB 1.407 63.854 63.200 -1.256 0.000 1.126 258 S HN 1.522 nan 8.310 nan 0.000 0.464 259 T N -1.901 112.378 114.554 -0.458 0.000 2.883 259 T HA 0.915 5.266 4.350 0.002 0.000 0.296 259 T C -0.726 173.800 174.700 -0.290 0.000 1.117 259 T CA -0.647 61.216 62.100 -0.396 0.000 1.006 259 T CB 1.454 70.135 68.868 -0.312 0.000 1.191 259 T HN 1.985 nan 8.240 nan 0.000 0.508 260 A N 1.582 124.249 122.820 -0.256 0.000 2.437 260 A HA 0.689 5.010 4.320 0.002 0.000 0.293 260 A C -1.634 175.855 177.584 -0.158 0.000 1.038 260 A CA -0.843 51.157 52.037 -0.062 0.000 0.708 260 A CB 1.242 20.323 19.000 0.135 0.000 1.251 260 A HN 0.795 nan 8.150 nan 0.000 0.409 261 D N 0.749 120.935 120.400 -0.356 0.000 2.342 261 D HA 0.592 5.234 4.640 0.002 0.000 0.243 261 D C -1.441 174.508 176.300 -0.584 0.000 1.019 261 D CA 0.295 54.101 54.000 -0.325 0.000 0.864 261 D CB 1.378 42.042 40.800 -0.226 0.000 1.315 261 D HN 0.409 nan 8.370 nan 0.000 0.468 262 Y N 0.191 120.396 120.300 -0.158 0.000 2.329 262 Y HA 0.512 5.063 4.550 0.002 0.000 0.328 262 Y C 0.353 176.081 175.900 -0.286 0.000 0.992 262 Y CA -1.058 56.910 58.100 -0.221 0.000 1.151 262 Y CB 1.758 40.036 38.460 -0.303 0.000 1.150 262 Y HN 0.427 nan 8.280 nan 0.000 0.450 263 A N 2.781 125.298 122.820 -0.506 0.000 2.351 263 A HA 0.563 4.884 4.320 0.002 0.000 0.257 263 A C 0.388 177.698 177.584 -0.457 0.000 1.087 263 A CA -0.473 51.015 52.037 -0.915 0.000 0.798 263 A CB 0.090 18.124 19.000 -1.611 0.000 1.033 263 A HN 0.944 nan 8.150 nan 0.000 0.488 264 M N -0.258 119.127 119.600 -0.357 0.000 2.360 264 M HA -0.163 4.319 4.480 0.002 0.000 0.202 264 M C -0.356 176.024 176.300 0.134 0.000 0.390 264 M CA 0.433 55.711 55.300 -0.037 0.000 0.470 264 M CB -2.028 30.565 32.600 -0.011 0.000 1.637 264 M HN 0.669 nan 8.290 nan 0.000 0.885 265 F N 1.331 121.316 119.950 0.059 0.000 2.459 265 F HA 0.554 5.083 4.527 0.002 0.000 0.346 265 F C 0.499 176.355 175.800 0.094 0.000 1.128 265 F CA 0.403 58.477 58.000 0.123 0.000 1.268 265 F CB 0.534 39.620 39.000 0.143 0.000 1.161 265 F HN 0.223 nan 8.300 nan 0.000 0.583 266 K N 4.154 124.010 120.400 -0.906 0.000 2.622 266 K HA 0.539 4.860 4.320 0.002 0.000 0.273 266 K C -2.498 173.678 176.600 -0.707 0.000 0.957 266 K CA -0.757 55.147 56.287 -0.639 0.000 0.861 266 K CB 1.727 34.094 32.500 -0.222 0.000 1.405 266 K HN 0.495 nan 8.250 nan 0.000 0.406 267 V N 2.336 122.004 119.914 -0.409 0.000 2.531 267 V HA 0.531 4.652 4.120 0.002 0.000 0.301 267 V C 0.641 176.780 176.094 0.076 0.000 1.034 267 V CA -0.437 61.766 62.300 -0.162 0.000 0.865 267 V CB 1.543 33.325 31.823 -0.069 0.000 0.995 267 V HN 0.913 nan 8.190 nan 0.000 0.424 268 G N 5.147 113.967 108.800 0.034 0.000 2.616 268 G HA2 0.493 4.454 3.960 0.002 0.000 0.268 268 G HA3 0.493 4.454 3.960 0.002 0.000 0.268 268 G C -2.439 172.213 174.900 -0.413 0.000 1.213 268 G CA -0.991 44.071 45.100 -0.062 0.000 0.926 268 G HN 0.549 nan 8.290 nan 0.000 0.523 269 P HA 0.062 nan 4.420 nan 0.000 0.273 269 P C 0.440 177.257 177.300 -0.803 0.000 1.250 269 P CA -0.141 62.436 63.100 -0.872 0.000 0.793 269 P CB 1.394 32.854 31.700 -0.400 0.000 1.011 270 E N 0.926 120.579 120.200 -0.911 0.000 2.153 270 E HA -0.187 4.164 4.350 0.002 0.000 0.194 270 E C 1.916 178.296 176.600 -0.368 0.000 0.988 270 E CA 1.252 57.082 56.400 -0.950 0.000 0.811 270 E CB -0.499 28.945 29.700 -0.427 0.000 0.746 270 E HN 0.481 nan 8.360 nan 0.000 0.466 271 A N 0.747 123.416 122.820 -0.251 0.000 2.076 271 A HA -0.197 4.125 4.320 0.002 0.000 0.220 271 A C 1.542 179.052 177.584 -0.122 0.000 1.160 271 A CA 1.779 53.733 52.037 -0.138 0.000 0.653 271 A CB -0.180 18.759 19.000 -0.102 0.000 0.801 271 A HN 0.285 nan 8.150 nan 0.000 0.455 272 D N -1.143 119.161 120.400 -0.160 0.000 2.670 272 D HA 0.195 4.836 4.640 0.002 0.000 0.255 272 D C -0.087 176.191 176.300 -0.037 0.000 1.286 272 D CA -0.223 53.724 54.000 -0.088 0.000 0.830 272 D CB -0.143 40.611 40.800 -0.077 0.000 1.065 272 D HN 0.014 nan 8.370 nan 0.000 0.486 273 K N 0.554 120.942 120.400 -0.021 0.000 2.975 273 K HA -0.276 4.046 4.320 0.002 0.000 0.257 273 K C -0.488 176.314 176.600 0.336 0.000 1.005 273 K CA 0.558 56.990 56.287 0.241 0.000 0.738 273 K CB -2.596 30.063 32.500 0.266 0.000 1.236 273 K HN 0.592 nan 8.250 nan 0.000 0.483 274 Y N -1.558 118.833 120.300 0.152 0.000 3.305 274 Y HA -0.319 4.233 4.550 0.002 0.000 0.212 274 Y C 1.042 177.131 175.900 0.315 0.000 1.248 274 Y CA 1.227 59.389 58.100 0.103 0.000 1.359 274 Y CB -1.864 36.575 38.460 -0.035 0.000 1.407 274 Y HN 0.415 nan 8.280 nan 0.000 0.572 275 R N 1.030 121.714 120.500 0.307 0.000 2.570 275 R HA 0.291 4.633 4.340 0.002 0.000 0.277 275 R C 0.100 176.453 176.300 0.087 0.000 1.039 275 R CA -0.593 55.667 56.100 0.267 0.000 1.065 275 R CB 0.417 30.785 30.300 0.112 0.000 0.964 275 R HN 0.329 nan 8.270 nan 0.000 0.428 276 L N 3.657 124.795 121.223 -0.142 0.000 2.397 276 L HA 0.326 4.667 4.340 0.002 0.000 0.271 276 L C -0.454 176.224 176.870 -0.319 0.000 1.148 276 L CA 0.902 55.419 54.840 -0.538 0.000 0.825 276 L CB 1.550 42.914 42.059 -1.159 0.000 1.117 276 L HN 0.884 nan 8.230 nan 0.000 0.456 277 T N 4.139 118.513 114.554 -0.299 0.000 3.097 277 T HA 0.637 4.988 4.350 0.002 0.000 0.332 277 T C -1.615 173.042 174.700 -0.072 0.000 1.269 277 T CA -0.340 61.630 62.100 -0.217 0.000 1.076 277 T CB 0.548 69.318 68.868 -0.163 0.000 1.209 277 T HN 0.740 nan 8.240 nan 0.000 0.474 278 Y N 1.533 121.820 120.300 -0.021 0.000 2.521 278 Y HA 0.775 5.327 4.550 0.002 0.000 0.332 278 Y C 0.593 176.552 175.900 0.099 0.000 1.121 278 Y CA -0.749 57.389 58.100 0.065 0.000 1.037 278 Y CB 0.712 39.297 38.460 0.209 0.000 1.330 278 Y HN 0.633 nan 8.280 nan 0.000 0.452 279 A N 2.384 125.337 122.820 0.222 0.000 1.902 279 A HA 0.227 4.548 4.320 0.002 0.000 0.217 279 A C 0.027 177.929 177.584 0.529 0.000 1.181 279 A CA 2.467 54.670 52.037 0.276 0.000 0.623 279 A CB -0.777 18.405 19.000 0.304 0.000 0.818 279 A HN 1.228 nan 8.150 nan 0.000 0.443 280 Y N -5.985 114.636 120.300 0.534 0.000 2.925 280 Y HA 0.573 5.124 4.550 0.002 0.000 0.349 280 Y C -0.961 175.284 175.900 0.576 0.000 1.342 280 Y CA -2.451 56.006 58.100 0.595 0.000 1.093 280 Y CB 0.113 38.765 38.460 0.321 0.000 1.571 280 Y HN 0.055 nan 8.280 nan 0.000 0.438 281 F N 2.290 122.499 119.950 0.431 0.000 2.404 281 F HA 0.723 5.251 4.527 0.002 0.000 0.358 281 F C 0.617 176.448 175.800 0.052 0.000 1.120 281 F CA -0.981 56.974 58.000 -0.075 0.000 1.144 281 F CB 1.465 40.460 39.000 -0.009 0.000 1.133 281 F HN 0.780 nan 8.300 nan 0.000 0.495 282 A N 4.726 127.198 122.820 -0.579 0.000 2.302 282 A HA 0.521 4.843 4.320 0.002 0.000 0.219 282 A C 1.005 178.200 177.584 -0.650 0.000 1.243 282 A CA 0.458 52.272 52.037 -0.372 0.000 0.856 282 A CB -1.454 17.412 19.000 -0.223 0.000 0.893 282 A HN 1.728 nan 8.150 nan 0.000 0.491 283 G N -2.431 105.435 108.800 -1.556 0.000 2.692 283 G HA2 0.489 4.450 3.960 0.002 0.000 0.686 283 G HA3 0.489 4.450 3.960 0.002 0.000 0.686 283 G C -0.010 174.395 174.900 -0.824 0.000 1.243 283 G CA -0.471 43.944 45.100 -1.142 0.000 0.782 283 G HN 2.181 nan 8.290 nan 0.000 0.625 284 G N 0.520 109.166 108.800 -0.257 0.000 2.318 284 G HA2 0.632 4.594 3.960 0.002 0.000 0.306 284 G HA3 0.632 4.594 3.960 0.002 0.000 0.306 284 G C 0.326 175.278 174.900 0.086 0.000 1.696 284 G CA 0.697 45.760 45.100 -0.061 0.000 0.905 284 G HN 1.500 nan 8.290 nan 0.000 0.700 285 D N 0.560 120.953 120.400 -0.012 0.000 2.389 285 D HA -0.066 4.575 4.640 0.002 0.000 0.221 285 D C 1.799 178.103 176.300 0.007 0.000 0.974 285 D CA 1.154 55.163 54.000 0.016 0.000 0.923 285 D CB 0.142 40.931 40.800 -0.018 0.000 0.892 285 D HN 0.592 nan 8.370 nan 0.000 0.518 286 A N 0.252 123.021 122.820 -0.084 0.000 2.044 286 A HA 0.506 4.827 4.320 0.002 0.000 0.213 286 A C 1.338 179.136 177.584 0.357 0.000 1.169 286 A CA 0.898 52.850 52.037 -0.140 0.000 0.724 286 A CB -0.105 18.576 19.000 -0.532 0.000 0.840 286 A HN 0.653 nan 8.150 nan 0.000 0.463 287 G N -0.850 108.171 108.800 0.369 0.000 2.570 287 G HA2 0.084 4.045 3.960 0.002 0.000 0.686 287 G HA3 0.084 4.045 3.960 0.002 0.000 0.686 287 G C -1.111 173.831 174.900 0.070 0.000 1.257 287 G CA -0.111 45.151 45.100 0.270 0.000 0.846 287 G HN 0.255 nan 8.290 nan 0.000 0.627 288 D N 0.820 120.944 120.400 -0.459 0.000 2.564 288 D HA 0.585 5.226 4.640 0.002 0.000 0.226 288 D C 1.450 177.581 176.300 -0.281 0.000 1.149 288 D CA 0.623 54.204 54.000 -0.698 0.000 0.994 288 D CB 0.452 40.543 40.800 -1.182 0.000 1.029 288 D HN 0.875 nan 8.370 nan 0.000 0.517 289 A N 2.822 125.325 122.820 -0.528 0.000 2.015 289 A HA -0.131 4.190 4.320 0.002 0.000 0.219 289 A C 1.621 179.176 177.584 -0.048 0.000 1.163 289 A CA 0.630 52.254 52.037 -0.688 0.000 0.646 289 A CB -0.575 17.331 19.000 -1.825 0.000 0.806 289 A HN 0.482 nan 8.150 nan 0.000 0.448 290 F N 0.265 120.162 119.950 -0.089 0.000 2.408 290 F HA -0.080 4.448 4.527 0.002 0.000 0.300 290 F C 1.592 177.575 175.800 0.305 0.000 1.090 290 F CA 1.137 59.254 58.000 0.196 0.000 1.427 290 F CB -0.836 38.188 39.000 0.040 0.000 1.070 290 F HN 0.327 nan 8.300 nan 0.000 0.549 291 D N -0.268 120.367 120.400 0.392 0.000 2.324 291 D HA 0.295 4.936 4.640 0.002 0.000 0.235 291 D C 1.070 177.503 176.300 0.221 0.000 1.095 291 D CA 0.895 55.073 54.000 0.297 0.000 0.871 291 D CB -0.170 40.752 40.800 0.203 0.000 0.906 291 D HN 0.302 nan 8.370 nan 0.000 0.522 292 G N -0.171 108.781 108.800 0.254 0.000 2.725 292 G HA2 -0.103 3.859 3.960 0.002 0.000 0.220 292 G HA3 -0.103 3.859 3.960 0.002 0.000 0.220 292 G C -0.740 174.275 174.900 0.192 0.000 1.357 292 G CA -0.398 44.829 45.100 0.210 0.000 0.866 292 G HN 0.368 nan 8.290 nan 0.000 0.548 293 F N 0.310 120.186 119.950 -0.124 0.000 2.775 293 F HA 0.480 5.009 4.527 0.002 0.000 0.339 293 F C -0.998 174.550 175.800 -0.419 0.000 1.159 293 F CA -0.482 57.302 58.000 -0.360 0.000 1.145 293 F CB 1.604 40.221 39.000 -0.638 0.000 1.408 293 F HN 0.675 nan 8.300 nan 0.000 0.597 294 D N 5.413 125.375 120.400 -0.731 0.000 2.435 294 D HA 0.259 4.901 4.640 0.002 0.000 0.230 294 D C 0.794 176.708 176.300 -0.644 0.000 1.215 294 D CA 0.142 53.840 54.000 -0.502 0.000 0.947 294 D CB 0.354 40.933 40.800 -0.369 0.000 1.048 294 D HN 0.359 nan 8.370 nan 0.000 0.512 295 F N 1.916 121.700 119.950 -0.277 0.000 2.031 295 F HA 0.076 4.604 4.527 0.002 0.000 0.295 295 F C 2.476 178.202 175.800 -0.124 0.000 1.133 295 F CA 1.518 59.444 58.000 -0.124 0.000 1.188 295 F CB -0.140 38.886 39.000 0.044 0.000 0.974 295 F HN 0.566 nan 8.300 nan 0.000 0.473 296 G N -2.020 106.847 108.800 0.111 0.000 3.578 296 G HA2 -0.136 3.825 3.960 0.002 0.000 0.220 296 G HA3 -0.136 3.825 3.960 0.002 0.000 0.220 296 G C 0.795 175.718 174.900 0.038 0.000 0.933 296 G CA 0.205 45.327 45.100 0.036 0.000 0.847 296 G HN 0.216 nan 8.290 nan 0.000 0.612 297 D N 1.016 121.450 120.400 0.056 0.000 2.084 297 D HA 0.031 4.673 4.640 0.002 0.000 0.196 297 D C 0.228 176.540 176.300 0.020 0.000 0.985 297 D CA 1.060 55.080 54.000 0.034 0.000 0.826 297 D CB 0.284 41.096 40.800 0.020 0.000 0.978 297 D HN 0.428 nan 8.370 nan 0.000 0.456 298 D N -0.900 119.507 120.400 0.012 0.000 2.547 298 D HA 0.166 4.807 4.640 0.002 0.000 0.231 298 D C -1.996 174.263 176.300 -0.069 0.000 1.099 298 D CA -1.376 52.618 54.000 -0.010 0.000 0.901 298 D CB 3.230 44.042 40.800 0.021 0.000 1.478 298 D HN -0.124 nan 8.370 nan 0.000 0.471 299 P HA -0.035 nan 4.420 nan 0.000 0.245 299 P C 0.876 177.984 177.300 -0.321 0.000 1.212 299 P CA 0.476 63.489 63.100 -0.145 0.000 0.774 299 P CB 0.274 31.930 31.700 -0.073 0.000 0.999 300 S N -1.794 113.641 115.700 -0.442 0.000 2.503 300 S HA -0.000 4.471 4.470 0.002 0.000 0.215 300 S C 1.436 175.393 174.600 -1.072 0.000 1.003 300 S CA 0.035 57.577 58.200 -1.097 0.000 0.910 300 S CB -0.727 61.920 63.200 -0.922 0.000 0.790 300 S HN -0.109 nan 8.310 nan 0.000 0.514 301 D N 2.683 122.851 120.400 -0.385 0.000 2.191 301 D HA -0.212 4.429 4.640 0.002 0.000 0.190 301 D C 1.643 177.867 176.300 -0.126 0.000 1.007 301 D CA 1.736 55.690 54.000 -0.076 0.000 0.865 301 D CB -0.298 40.557 40.800 0.092 0.000 0.929 301 D HN 0.571 nan 8.370 nan 0.000 0.447 302 K N 0.023 120.216 120.400 -0.345 0.000 1.965 302 K HA -0.166 4.156 4.320 0.002 0.000 0.218 302 K C 2.163 178.692 176.600 -0.119 0.000 1.048 302 K CA 1.680 57.835 56.287 -0.220 0.000 0.960 302 K CB -0.396 31.977 32.500 -0.211 0.000 0.732 302 K HN 0.247 nan 8.250 nan 0.000 0.444 303 F N -1.044 118.909 119.950 0.005 0.000 2.641 303 F HA 0.061 4.589 4.527 0.002 0.000 0.298 303 F C 1.309 177.232 175.800 0.205 0.000 1.146 303 F CA 0.073 58.101 58.000 0.048 0.000 1.464 303 F CB -0.417 38.568 39.000 -0.025 0.000 1.101 303 F HN -0.030 nan 8.300 nan 0.000 0.585 304 F N 1.534 121.446 119.950 -0.063 0.000 2.765 304 F HA 0.172 4.701 4.527 0.002 0.000 0.302 304 F C 1.637 177.424 175.800 -0.021 0.000 1.111 304 F CA 0.269 58.273 58.000 0.007 0.000 1.359 304 F CB -0.758 38.191 39.000 -0.084 0.000 1.097 304 F HN 0.223 nan 8.300 nan 0.000 0.577 305 T N -3.889 110.778 114.554 0.189 0.000 3.209 305 T HA 0.169 4.521 4.350 0.002 0.000 0.295 305 T C 0.475 175.195 174.700 0.034 0.000 0.977 305 T CA -0.126 62.048 62.100 0.124 0.000 0.922 305 T CB -0.572 68.509 68.868 0.356 0.000 1.152 305 T HN 0.010 nan 8.240 nan 0.000 0.527 306 S N 0.844 116.580 115.700 0.061 0.000 2.565 306 S HA 0.386 4.857 4.470 0.002 0.000 0.274 306 S C 0.191 174.742 174.600 -0.082 0.000 1.309 306 S CA -0.385 57.881 58.200 0.110 0.000 1.043 306 S CB 0.712 64.009 63.200 0.162 0.000 0.939 306 S HN 0.450 nan 8.310 nan 0.000 0.504 307 H N 0.179 119.300 119.070 0.085 0.000 2.740 307 H HA 0.357 4.914 4.556 0.002 0.000 0.265 307 H C 0.233 175.434 175.328 -0.212 0.000 0.978 307 H CA -0.246 55.748 56.048 -0.090 0.000 1.198 307 H CB -0.016 29.544 29.762 -0.336 0.000 1.467 307 H HN 0.552 nan 8.280 nan 0.000 0.511 308 N N 0.867 119.540 118.700 -0.045 0.000 2.483 308 N HA 0.137 4.879 4.740 0.002 0.000 0.264 308 N C 1.194 176.593 175.510 -0.186 0.000 1.197 308 N CA 1.324 54.213 53.050 -0.268 0.000 0.927 308 N CB 0.521 38.712 38.487 -0.493 0.000 1.065 308 N HN 0.591 nan 8.380 nan 0.000 0.461 309 G N 2.451 111.127 108.800 -0.206 0.000 2.179 309 G HA2 -0.236 3.725 3.960 0.002 0.000 0.260 309 G HA3 -0.236 3.725 3.960 0.002 0.000 0.260 309 G C 0.061 174.938 174.900 -0.038 0.000 0.977 309 G CA 0.136 45.169 45.100 -0.112 0.000 0.641 309 G HN 0.500 nan 8.290 nan 0.000 0.533 310 M N 0.836 120.422 119.600 -0.023 0.000 2.249 310 M HA 0.361 4.843 4.480 0.002 0.000 0.351 310 M C 0.809 177.252 176.300 0.238 0.000 1.180 310 M CA -0.142 55.212 55.300 0.092 0.000 1.127 310 M CB 0.916 33.590 32.600 0.123 0.000 1.546 310 M HN 0.288 nan 8.290 nan 0.000 0.461 311 Q N 0.881 120.835 119.800 0.257 0.000 2.306 311 Q HA 0.346 4.688 4.340 0.002 0.000 0.241 311 Q C -0.899 175.359 176.000 0.430 0.000 0.948 311 Q CA -0.395 55.622 55.803 0.358 0.000 0.886 311 Q CB 1.207 30.072 28.738 0.213 0.000 1.227 311 Q HN 0.479 nan 8.270 nan 0.000 0.457 312 F N 0.899 121.008 119.950 0.265 0.000 2.471 312 F HA 0.144 4.672 4.527 0.002 0.000 0.353 312 F C -0.223 175.646 175.800 0.115 0.000 1.113 312 F CA 0.506 58.417 58.000 -0.148 0.000 1.262 312 F CB 0.815 39.587 39.000 -0.380 0.000 1.146 312 F HN 0.322 nan 8.300 nan 0.000 0.578 313 S N 2.015 117.457 115.700 -0.430 0.000 2.569 313 S HA 0.709 5.180 4.470 0.002 0.000 0.280 313 S C -0.604 173.831 174.600 -0.275 0.000 1.111 313 S CA -0.684 57.439 58.200 -0.127 0.000 0.887 313 S CB 2.001 65.140 63.200 -0.102 0.000 1.095 313 S HN 0.796 nan 8.310 nan 0.000 0.476 314 T N -1.323 113.216 114.554 -0.025 0.000 2.864 314 T HA 0.491 4.842 4.350 0.002 0.000 0.289 314 T C 1.055 175.736 174.700 -0.032 0.000 1.082 314 T CA -1.006 61.071 62.100 -0.039 0.000 1.009 314 T CB 0.749 69.665 68.868 0.080 0.000 1.234 314 T HN 0.843 nan 8.240 nan 0.000 0.526 315 W N 1.675 122.977 121.300 0.004 0.000 2.374 315 W HA -0.051 4.610 4.660 0.002 0.000 0.288 315 W C 0.249 176.767 176.519 -0.001 0.000 1.218 315 W CA 1.806 59.149 57.345 -0.002 0.000 1.245 315 W CB -0.795 28.669 29.460 0.006 0.000 1.126 315 W HN 0.740 nan 8.180 nan 0.000 0.545 316 D N -0.034 119.650 120.400 -1.192 0.000 2.427 316 D HA 0.062 4.703 4.640 0.002 0.000 0.224 316 D C -0.654 175.287 176.300 -0.597 0.000 1.157 316 D CA -0.196 53.089 54.000 -1.191 0.000 0.828 316 D CB -1.088 38.687 40.800 -1.709 0.000 0.974 316 D HN 0.260 nan 8.370 nan 0.000 0.498 317 N N 0.531 118.991 118.700 -0.401 0.000 2.926 317 N HA -0.014 4.727 4.740 0.002 0.000 0.201 317 N C -1.651 173.711 175.510 -0.246 0.000 1.419 317 N CA -0.345 52.453 53.050 -0.420 0.000 0.838 317 N CB 0.628 38.689 38.487 -0.710 0.000 1.534 317 N HN -0.028 nan 8.380 nan 0.000 0.569 318 D N 0.436 120.723 120.400 -0.188 0.000 2.425 318 D HA 0.110 4.751 4.640 0.002 0.000 0.247 318 D C -0.034 176.205 176.300 -0.101 0.000 1.147 318 D CA 0.778 54.712 54.000 -0.110 0.000 0.879 318 D CB 0.739 41.485 40.800 -0.090 0.000 1.179 318 D HN 0.556 nan 8.370 nan 0.000 0.456 319 N N 1.350 120.021 118.700 -0.048 0.000 2.039 319 N HA 0.041 4.782 4.740 0.002 0.000 0.228 319 N C -1.054 174.462 175.510 0.011 0.000 1.369 319 N CA -0.488 52.550 53.050 -0.020 0.000 0.806 319 N CB 0.599 39.099 38.487 0.021 0.000 1.190 319 N HN 0.435 nan 8.380 nan 0.000 0.506 320 D N 0.307 120.715 120.400 0.012 0.000 2.363 320 D HA 0.051 4.692 4.640 0.002 0.000 0.240 320 D C 0.383 176.702 176.300 0.032 0.000 1.236 320 D CA -0.128 53.894 54.000 0.037 0.000 0.927 320 D CB 0.760 41.598 40.800 0.064 0.000 1.150 320 D HN -0.227 nan 8.370 nan 0.000 0.458 321 K N 0.151 120.569 120.400 0.031 0.000 2.684 321 K HA 0.171 4.492 4.320 0.002 0.000 0.215 321 K C -0.786 175.830 176.600 0.027 0.000 1.073 321 K CA -0.413 55.881 56.287 0.010 0.000 1.197 321 K CB -0.702 31.798 32.500 0.000 0.000 0.955 321 K HN 0.393 nan 8.250 nan 0.000 0.473 322 F N 0.965 120.831 119.950 -0.140 0.000 2.508 322 F HA 0.262 4.791 4.527 0.002 0.000 0.325 322 F C 1.393 177.130 175.800 -0.105 0.000 1.090 322 F CA -1.521 56.385 58.000 -0.157 0.000 0.945 322 F CB 1.725 40.631 39.000 -0.157 0.000 1.156 322 F HN -0.091 nan 8.300 nan 0.000 0.463 323 E N 2.620 122.507 120.200 -0.520 0.000 2.077 323 E HA -0.018 4.334 4.350 0.002 0.000 0.193 323 E C 0.887 177.022 176.600 -0.775 0.000 0.989 323 E CA 1.055 57.132 56.400 -0.538 0.000 0.800 323 E CB -0.187 29.276 29.700 -0.394 0.000 0.746 323 E HN 0.843 nan 8.360 nan 0.000 0.452 324 G N -0.092 107.696 108.800 -1.686 0.000 2.531 324 G HA2 0.116 4.078 3.960 0.002 0.000 0.281 324 G HA3 0.116 4.078 3.960 0.002 0.000 0.281 324 G C -0.340 174.283 174.900 -0.461 0.000 1.382 324 G CA -0.517 43.967 45.100 -1.026 0.000 1.045 324 G HN 0.187 nan 8.290 nan 0.000 0.533 325 N N -0.765 117.887 118.700 -0.080 0.000 2.699 325 N HA 0.161 4.903 4.740 0.002 0.000 0.232 325 N C 1.138 176.740 175.510 0.154 0.000 1.027 325 N CA -0.739 52.348 53.050 0.062 0.000 0.920 325 N CB 0.479 38.990 38.487 0.041 0.000 1.148 325 N HN 0.321 nan 8.380 nan 0.000 0.509 326 c N 2.030 120.765 118.600 0.226 0.000 2.398 326 c HA -0.218 4.354 4.570 0.002 0.000 0.276 326 c C 2.730 176.809 174.090 -0.018 0.000 1.222 326 c CA 1.432 57.789 56.329 0.047 0.000 1.746 326 c CB -1.166 41.325 42.510 -0.032 0.000 2.039 326 c HN 0.883 nan 8.230 nan 0.000 0.470 327 A N 0.015 122.842 122.820 0.012 0.000 1.858 327 A HA -0.260 4.061 4.320 0.002 0.000 0.216 327 A C 2.097 179.727 177.584 0.076 0.000 1.190 327 A CA 2.080 54.129 52.037 0.020 0.000 0.617 327 A CB -0.746 18.251 19.000 -0.005 0.000 0.827 327 A HN 0.719 nan 8.150 nan 0.000 0.443 328 E N -0.459 119.810 120.200 0.115 0.000 2.077 328 E HA -0.241 4.110 4.350 0.002 0.000 0.193 328 E C 2.206 178.819 176.600 0.020 0.000 0.989 328 E CA 1.332 57.813 56.400 0.136 0.000 0.800 328 E CB -0.168 29.639 29.700 0.178 0.000 0.746 328 E HN 0.754 nan 8.360 nan 0.000 0.452 329 Q N 0.191 119.957 119.800 -0.056 0.000 2.002 329 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 329 Q C 1.863 177.648 176.000 -0.357 0.000 0.988 329 Q CA 1.873 57.505 55.803 -0.286 0.000 0.843 329 Q CB -0.123 28.356 28.738 -0.432 0.000 0.908 329 Q HN 0.273 nan 8.270 nan 0.000 0.420 330 D N -1.092 119.182 120.400 -0.210 0.000 2.224 330 D HA 0.030 4.672 4.640 0.002 0.000 0.205 330 D C 0.348 176.693 176.300 0.075 0.000 0.965 330 D CA 1.144 55.125 54.000 -0.031 0.000 0.852 330 D CB 0.051 40.908 40.800 0.095 0.000 0.947 330 D HN 0.462 nan 8.370 nan 0.000 0.494 331 G N 0.121 108.961 108.800 0.066 0.000 2.545 331 G HA2 -0.059 3.903 3.960 0.002 0.000 0.279 331 G HA3 -0.059 3.903 3.960 0.002 0.000 0.279 331 G C 0.129 175.119 174.900 0.152 0.000 1.131 331 G CA 0.424 45.579 45.100 0.091 0.000 1.100 331 G HN 0.607 nan 8.290 nan 0.000 0.525 332 S N -1.605 114.200 115.700 0.176 0.000 2.714 332 S HA 0.893 5.364 4.470 0.002 0.000 0.280 332 S C -0.128 174.488 174.600 0.028 0.000 1.200 332 S CA 0.046 58.378 58.200 0.221 0.000 0.900 332 S CB 1.386 64.771 63.200 0.307 0.000 1.235 332 S HN 1.941 nan 8.310 nan 0.000 0.512 333 G N 0.091 108.769 108.800 -0.202 0.000 2.626 333 G HA2 0.606 4.567 3.960 0.002 0.000 0.304 333 G HA3 0.606 4.567 3.960 0.002 0.000 0.304 333 G C -1.463 173.017 174.900 -0.700 0.000 1.385 333 G CA -0.542 43.989 45.100 -0.949 0.000 0.957 333 G HN 0.656 nan 8.290 nan 0.000 0.504 334 W N 3.119 123.647 121.300 -1.287 0.000 2.989 334 W HA 0.369 5.030 4.660 0.002 0.000 0.344 334 W C -1.350 174.682 176.519 -0.812 0.000 1.233 334 W CA -1.338 55.514 57.345 -0.822 0.000 1.187 334 W CB 1.306 30.777 29.460 0.018 0.000 1.443 334 W HN 0.448 nan 8.180 nan 0.000 0.573 335 W N 5.370 126.367 121.300 -0.506 0.000 2.365 335 W HA 0.245 4.907 4.660 0.003 0.000 0.371 335 W C -0.122 176.511 176.519 0.191 0.000 1.006 335 W CA -0.264 56.998 57.345 -0.139 0.000 1.528 335 W CB 0.031 29.419 29.460 -0.121 0.000 1.497 335 W HN -0.141 nan 8.180 nan 0.000 0.367 336 M N 2.033 121.801 119.600 0.279 0.000 2.277 336 M HA 0.137 4.618 4.480 0.002 0.000 0.350 336 M C 0.659 177.008 176.300 0.081 0.000 1.180 336 M CA -0.191 55.242 55.300 0.221 0.000 1.103 336 M CB 1.299 33.956 32.600 0.095 0.000 1.577 336 M HN 0.280 nan 8.290 nan 0.000 0.459 337 N N 1.864 120.552 118.700 -0.020 0.000 1.785 337 N HA 0.180 4.921 4.740 0.002 0.000 0.207 337 N C -0.025 175.423 175.510 -0.104 0.000 1.228 337 N CA 0.234 53.252 53.050 -0.053 0.000 0.988 337 N CB 0.593 39.023 38.487 -0.094 0.000 1.281 337 N HN 0.341 nan 8.380 nan 0.000 0.374 338 K N 1.038 121.318 120.400 -0.199 0.000 3.173 338 K HA 0.267 4.588 4.320 0.002 0.000 0.255 338 K C -0.237 176.109 176.600 -0.424 0.000 1.235 338 K CA -0.220 55.834 56.287 -0.388 0.000 1.250 338 K CB -1.103 30.970 32.500 -0.712 0.000 1.382 338 K HN 0.503 nan 8.250 nan 0.000 0.421 339 c N -1.287 117.115 118.600 -0.330 0.000 3.148 339 c HA -0.233 4.339 4.570 0.002 0.000 0.176 339 c C 0.008 173.975 174.090 -0.206 0.000 1.308 339 c CA 0.758 56.849 56.329 -0.397 0.000 1.247 339 c CB -1.329 40.750 42.510 -0.718 0.000 3.219 339 c HN 0.869 nan 8.230 nan 0.000 0.955 340 H N -1.227 117.832 119.070 -0.018 0.000 2.918 340 H HA 0.772 5.329 4.556 0.002 0.000 0.303 340 H C -0.263 175.281 175.328 0.360 0.000 1.380 340 H CA 0.117 56.304 56.048 0.232 0.000 1.134 340 H CB 0.929 30.838 29.762 0.244 0.000 1.842 340 H HN 1.437 nan 8.280 nan 0.000 0.533 341 A N -0.624 122.684 122.820 0.812 0.000 2.533 341 A HA 0.560 4.881 4.320 0.002 0.000 0.180 341 A C 0.626 178.280 177.584 0.117 0.000 1.566 341 A CA 0.450 52.804 52.037 0.529 0.000 1.153 341 A CB 0.142 19.387 19.000 0.409 0.000 1.462 341 A HN 1.252 nan 8.150 nan 0.000 0.523 342 G N -0.130 108.750 108.800 0.132 0.000 3.113 342 G HA2 0.488 4.449 3.960 0.002 0.000 0.301 342 G HA3 0.488 4.449 3.960 0.002 0.000 0.301 342 G C -1.256 173.674 174.900 0.051 0.000 1.606 342 G CA -0.096 44.976 45.100 -0.048 0.000 1.060 342 G HN 0.342 nan 8.290 nan 0.000 0.540 343 H N 4.140 122.993 119.070 -0.362 0.000 2.725 343 H HA 0.286 4.844 4.556 0.002 0.000 0.283 343 H C 0.363 175.216 175.328 -0.793 0.000 1.110 343 H CA -0.728 54.718 56.048 -1.002 0.000 1.289 343 H CB 1.088 30.237 29.762 -1.021 0.000 1.400 343 H HN 0.342 nan 8.280 nan 0.000 0.493 344 L N 2.939 123.492 121.223 -1.117 0.000 2.341 344 L HA -0.024 4.318 4.340 0.002 0.000 0.214 344 L C 1.049 177.667 176.870 -0.420 0.000 1.115 344 L CA 0.294 54.857 54.840 -0.462 0.000 0.820 344 L CB -0.070 42.039 42.059 0.082 0.000 0.944 344 L HN 0.533 nan 8.230 nan 0.000 0.452 345 N N 0.685 119.083 118.700 -0.502 0.000 2.313 345 N HA 0.066 4.808 4.740 0.002 0.000 0.207 345 N C 0.804 176.064 175.510 -0.416 0.000 1.141 345 N CA 0.121 53.074 53.050 -0.162 0.000 0.830 345 N CB 0.114 38.894 38.487 0.487 0.000 1.008 345 N HN 0.156 nan 8.380 nan 0.000 0.481 346 G N -0.205 108.079 108.800 -0.860 0.000 2.716 346 G HA2 0.186 4.147 3.960 0.002 0.000 0.251 346 G HA3 0.186 4.147 3.960 0.002 0.000 0.251 346 G C 0.112 174.836 174.900 -0.293 0.000 1.224 346 G CA -0.418 44.295 45.100 -0.644 0.000 0.891 346 G HN 0.025 nan 8.290 nan 0.000 0.561 347 V N 0.568 120.358 119.914 -0.207 0.000 2.540 347 V HA -0.067 4.055 4.120 0.002 0.000 0.297 347 V C 0.138 175.964 176.094 -0.446 0.000 1.024 347 V CA 0.012 62.111 62.300 -0.334 0.000 1.105 347 V CB 0.210 31.695 31.823 -0.563 0.000 0.938 347 V HN 0.507 nan 8.190 nan 0.000 0.482 348 Y N 6.462 126.534 120.300 -0.381 0.000 2.674 348 Y HA 0.217 4.769 4.550 0.003 0.000 0.354 348 Y C -0.210 175.517 175.900 -0.287 0.000 1.089 348 Y CA -0.149 57.808 58.100 -0.237 0.000 1.444 348 Y CB -0.172 38.213 38.460 -0.125 0.000 1.187 348 Y HN 0.567 nan 8.280 nan 0.000 0.523 349 Y N 4.441 124.564 120.300 -0.294 0.000 2.404 349 Y HA 0.222 4.774 4.550 0.002 0.000 0.344 349 Y C 0.424 176.188 175.900 -0.228 0.000 0.970 349 Y CA -0.748 57.218 58.100 -0.222 0.000 1.180 349 Y CB 0.712 38.975 38.460 -0.329 0.000 1.138 349 Y HN 0.518 nan 8.280 nan 0.000 0.510 350 Q N 1.461 121.288 119.800 0.046 0.000 2.361 350 Q HA 0.337 4.679 4.340 0.002 0.000 0.276 350 Q C 1.235 176.793 176.000 -0.737 0.000 1.022 350 Q CA 1.629 57.368 55.803 -0.106 0.000 0.898 350 Q CB 0.542 29.314 28.738 0.058 0.000 1.246 350 Q HN 0.954 nan 8.270 nan 0.000 0.410 351 G N 1.720 109.331 108.800 -1.981 0.000 2.284 351 G HA2 -0.305 3.657 3.960 0.002 0.000 0.261 351 G HA3 -0.305 3.657 3.960 0.002 0.000 0.261 351 G C 0.877 174.648 174.900 -1.883 0.000 0.997 351 G CA 0.610 44.645 45.100 -1.776 0.000 0.621 351 G HN 1.732 nan 8.290 nan 0.000 0.534 352 G N -1.426 106.510 108.800 -1.440 0.000 4.890 352 G HA2 -0.117 3.844 3.960 0.002 0.000 0.221 352 G HA3 -0.117 3.844 3.960 0.002 0.000 0.221 352 G C 0.643 175.255 174.900 -0.481 0.000 1.472 352 G CA 0.851 45.427 45.100 -0.873 0.000 0.962 352 G HN 1.808 nan 8.290 nan 0.000 0.671 353 T N 2.557 116.923 114.554 -0.313 0.000 2.928 353 T HA 0.522 4.874 4.350 0.002 0.000 0.305 353 T C 0.012 174.721 174.700 0.015 0.000 1.035 353 T CA 1.240 63.337 62.100 -0.005 0.000 1.145 353 T CB 0.626 69.530 68.868 0.061 0.000 0.963 353 T HN 1.202 nan 8.240 nan 0.000 0.545 354 Y N -0.088 120.114 120.300 -0.164 0.000 2.974 354 Y HA 0.829 5.380 4.550 0.002 0.000 0.310 354 Y C -0.225 175.523 175.900 -0.254 0.000 1.551 354 Y CA -1.232 56.698 58.100 -0.283 0.000 1.084 354 Y CB 0.762 38.808 38.460 -0.689 0.000 1.446 354 Y HN 0.759 nan 8.280 nan 0.000 0.472 355 S N -1.121 114.358 115.700 -0.369 0.000 2.683 355 S HA 0.373 4.844 4.470 0.002 0.000 0.269 355 S C -0.693 173.650 174.600 -0.430 0.000 1.165 355 S CA -1.091 56.600 58.200 -0.848 0.000 0.840 355 S CB 1.477 64.281 63.200 -0.659 0.000 1.169 355 S HN 0.646 nan 8.310 nan 0.000 0.490 356 K N 0.151 120.218 120.400 -0.556 0.000 2.525 356 K HA 0.256 4.577 4.320 0.002 0.000 0.192 356 K C 1.610 178.132 176.600 -0.130 0.000 1.029 356 K CA 0.657 56.848 56.287 -0.161 0.000 1.029 356 K CB -0.267 32.145 32.500 -0.146 0.000 0.814 356 K HN 0.589 nan 8.250 nan 0.000 0.503 357 A N 0.986 123.706 122.820 -0.167 0.000 1.984 357 A HA -0.057 4.265 4.320 0.002 0.000 0.214 357 A C 1.848 179.411 177.584 -0.034 0.000 1.173 357 A CA 0.843 52.817 52.037 -0.105 0.000 0.673 357 A CB -0.064 18.858 19.000 -0.130 0.000 0.830 357 A HN 0.264 nan 8.150 nan 0.000 0.453 358 S N -0.194 115.507 115.700 0.003 0.000 2.803 358 S HA 0.204 4.676 4.470 0.002 0.000 0.226 358 S C 0.143 174.829 174.600 0.143 0.000 0.962 358 S CA 0.510 58.762 58.200 0.088 0.000 0.968 358 S CB -0.651 62.625 63.200 0.127 0.000 0.786 358 S HN 0.330 nan 8.310 nan 0.000 0.527 359 T N 2.301 116.910 114.554 0.091 0.000 3.041 359 T HA 0.377 4.729 4.350 0.002 0.000 0.321 359 T C -2.298 172.405 174.700 0.005 0.000 1.184 359 T CA -1.154 61.004 62.100 0.096 0.000 1.050 359 T CB 2.296 71.257 68.868 0.156 0.000 1.159 359 T HN -0.151 nan 8.240 nan 0.000 0.469 360 P HA -0.109 nan 4.420 nan 0.000 0.214 360 P C 0.660 177.901 177.300 -0.098 0.000 1.163 360 P CA 1.503 64.585 63.100 -0.030 0.000 0.889 360 P CB 0.173 31.874 31.700 0.002 0.000 0.790 361 N N -1.384 117.197 118.700 -0.198 0.000 2.398 361 N HA 0.238 4.980 4.740 0.002 0.000 0.188 361 N C 0.406 175.619 175.510 -0.495 0.000 1.122 361 N CA 0.710 53.547 53.050 -0.354 0.000 0.866 361 N CB -0.191 38.023 38.487 -0.454 0.000 0.970 361 N HN 0.182 nan 8.380 nan 0.000 0.462 362 G N 0.908 109.496 108.800 -0.353 0.000 2.460 362 G HA2 -0.268 3.693 3.960 0.002 0.000 0.259 362 G HA3 -0.268 3.693 3.960 0.002 0.000 0.259 362 G C -1.059 173.755 174.900 -0.145 0.000 0.959 362 G CA -0.211 44.780 45.100 -0.181 0.000 1.330 362 G HN 0.212 nan 8.290 nan 0.000 0.451 363 Y N -0.006 120.434 120.300 0.233 0.000 2.587 363 Y HA 0.551 5.103 4.550 0.002 0.000 0.337 363 Y C 0.682 176.834 175.900 0.419 0.000 1.065 363 Y CA -1.227 57.025 58.100 0.254 0.000 1.126 363 Y CB 1.475 40.055 38.460 0.199 0.000 1.279 363 Y HN 0.376 nan 8.280 nan 0.000 0.489 364 D N -0.867 119.847 120.400 0.524 0.000 3.163 364 D HA 0.039 4.680 4.640 0.002 0.000 0.284 364 D C -0.273 176.307 176.300 0.466 0.000 1.368 364 D CA -0.384 53.897 54.000 0.469 0.000 0.895 364 D CB -1.182 39.556 40.800 -0.103 0.000 1.061 364 D HN 0.800 nan 8.370 nan 0.000 0.496 365 N N -0.512 118.472 118.700 0.473 0.000 2.416 365 N HA 0.080 4.821 4.740 0.002 0.000 0.215 365 N C 0.668 176.327 175.510 0.248 0.000 1.208 365 N CA -0.640 52.626 53.050 0.360 0.000 0.834 365 N CB 0.313 38.984 38.487 0.306 0.000 1.072 365 N HN 0.155 nan 8.380 nan 0.000 0.472 366 G N 0.356 109.264 108.800 0.180 0.000 2.511 366 G HA2 0.425 4.386 3.960 0.002 0.000 0.316 366 G HA3 0.425 4.386 3.960 0.002 0.000 0.316 366 G C -0.083 174.767 174.900 -0.083 0.000 1.210 366 G CA -1.003 44.114 45.100 0.029 0.000 0.969 366 G HN 0.284 nan 8.290 nan 0.000 0.492 367 I N 1.503 121.986 120.570 -0.145 0.000 2.577 367 I HA 0.104 4.276 4.170 0.002 0.000 0.299 367 I C 0.387 176.487 176.117 -0.030 0.000 1.157 367 I CA 0.544 61.724 61.300 -0.199 0.000 1.418 367 I CB -0.874 37.011 38.000 -0.193 0.000 1.467 367 I HN 0.254 nan 8.210 nan 0.000 0.624 368 I N 2.515 123.078 120.570 -0.013 0.000 2.957 368 I HA 0.608 4.779 4.170 0.002 0.000 0.310 368 I C -1.094 175.183 176.117 0.267 0.000 1.063 368 I CA -0.773 60.611 61.300 0.140 0.000 1.033 368 I CB 2.902 40.967 38.000 0.108 0.000 1.230 368 I HN 0.554 nan 8.210 nan 0.000 0.447 369 W N 3.517 124.844 121.300 0.046 0.000 2.320 369 W HA 0.425 5.087 4.660 0.002 0.000 0.287 369 W C 0.222 176.716 176.519 -0.041 0.000 1.041 369 W CA -0.336 57.028 57.345 0.030 0.000 1.148 369 W CB 2.020 31.539 29.460 0.098 0.000 1.046 369 W HN 0.917 nan 8.180 nan 0.000 0.295 370 A N 1.853 124.441 122.820 -0.388 0.000 1.958 370 A HA -0.313 4.009 4.320 0.002 0.000 0.221 370 A C 2.013 179.120 177.584 -0.796 0.000 1.178 370 A CA 3.196 54.757 52.037 -0.795 0.000 0.642 370 A CB -0.840 17.188 19.000 -1.620 0.000 0.816 370 A HN 0.642 nan 8.150 nan 0.000 0.453 371 T N -5.641 108.559 114.554 -0.591 0.000 2.915 371 T HA -0.159 4.193 4.350 0.002 0.000 0.269 371 T C 1.520 176.337 174.700 0.195 0.000 1.071 371 T CA 1.384 63.395 62.100 -0.149 0.000 1.132 371 T CB -0.259 68.564 68.868 -0.075 0.000 0.878 371 T HN 0.633 nan 8.240 nan 0.000 0.479 372 W N 1.625 123.007 121.300 0.137 0.000 2.630 372 W HA 0.554 5.215 4.660 0.002 0.000 0.275 372 W C 0.637 177.200 176.519 0.073 0.000 1.192 372 W CA 0.024 57.468 57.345 0.165 0.000 1.410 372 W CB 0.467 30.083 29.460 0.261 0.000 1.075 372 W HN -0.005 nan 8.180 nan 0.000 0.581 373 K N -1.111 119.349 120.400 0.100 0.000 2.399 373 K HA 0.400 4.721 4.320 0.002 0.000 0.260 373 K C 0.003 176.597 176.600 -0.010 0.000 1.049 373 K CA -0.552 55.676 56.287 -0.097 0.000 0.890 373 K CB 1.356 33.819 32.500 -0.062 0.000 1.430 373 K HN -0.384 nan 8.250 nan 0.000 0.459 374 T N 0.956 115.513 114.554 0.005 0.000 2.734 374 T HA 0.039 4.391 4.350 0.002 0.000 0.314 374 T C 1.113 175.840 174.700 0.045 0.000 1.057 374 T CA -0.112 62.017 62.100 0.048 0.000 1.047 374 T CB 0.292 69.220 68.868 0.100 0.000 0.991 374 T HN 0.626 nan 8.240 nan 0.000 0.540 375 R N -0.345 120.110 120.500 -0.075 0.000 2.299 375 R HA 0.033 4.375 4.340 0.002 0.000 0.197 375 R C 0.245 176.236 176.300 -0.515 0.000 0.971 375 R CA 0.533 56.472 56.100 -0.268 0.000 1.030 375 R CB 0.199 30.202 30.300 -0.495 0.000 0.932 375 R HN 0.580 nan 8.270 nan 0.000 0.477 376 W N 0.495 121.677 121.300 -0.197 0.000 2.357 376 W HA 0.256 4.918 4.660 0.002 0.000 0.386 376 W C -1.061 175.277 176.519 -0.301 0.000 0.889 376 W CA -1.104 55.795 57.345 -0.743 0.000 2.425 376 W CB 0.062 29.090 29.460 -0.719 0.000 1.244 376 W HN -0.025 nan 8.180 nan 0.000 0.646 377 Y N 0.994 121.364 120.300 0.117 0.000 2.349 377 Y HA 0.420 4.971 4.550 0.003 0.000 0.324 377 Y C -0.190 175.881 175.900 0.285 0.000 1.005 377 Y CA -0.490 57.719 58.100 0.182 0.000 1.240 377 Y CB 0.995 39.498 38.460 0.072 0.000 1.117 377 Y HN -0.239 nan 8.280 nan 0.000 0.463 378 S N 6.578 122.264 115.700 -0.023 0.000 2.537 378 S HA 0.478 4.949 4.470 0.002 0.000 0.275 378 S C 0.033 174.580 174.600 -0.088 0.000 1.272 378 S CA -0.811 57.388 58.200 -0.003 0.000 1.050 378 S CB 0.213 63.419 63.200 0.010 0.000 0.961 378 S HN 0.654 nan 8.310 nan 0.000 0.496 379 M N 3.977 123.580 119.600 0.005 0.000 2.245 379 M HA 0.148 4.629 4.480 0.002 0.000 0.330 379 M C 1.345 177.531 176.300 -0.191 0.000 1.098 379 M CA 0.392 55.703 55.300 0.018 0.000 1.172 379 M CB 0.159 32.775 32.600 0.027 0.000 1.467 379 M HN 0.803 nan 8.290 nan 0.000 0.454 380 K N 1.459 121.589 120.400 -0.450 0.000 2.166 380 K HA 0.053 4.374 4.320 0.002 0.000 0.201 380 K C -0.093 176.275 176.600 -0.385 0.000 1.052 380 K CA 1.097 56.778 56.287 -1.010 0.000 0.969 380 K CB 0.610 32.197 32.500 -1.522 0.000 0.761 380 K HN 0.523 nan 8.250 nan 0.000 0.459 381 K N 0.353 120.606 120.400 -0.244 0.000 2.464 381 K HA 0.289 4.610 4.320 0.002 0.000 0.253 381 K C -1.499 175.014 176.600 -0.144 0.000 0.933 381 K CA -0.663 55.535 56.287 -0.148 0.000 0.801 381 K CB 2.450 34.849 32.500 -0.167 0.000 1.271 381 K HN -0.152 nan 8.250 nan 0.000 0.430 382 T N 0.672 115.140 114.554 -0.143 0.000 2.912 382 T HA 0.451 4.802 4.350 0.002 0.000 0.299 382 T C -1.273 173.305 174.700 -0.204 0.000 1.052 382 T CA -0.677 61.318 62.100 -0.175 0.000 0.996 382 T CB 1.864 70.646 68.868 -0.144 0.000 1.070 382 T HN 0.633 nan 8.240 nan 0.000 0.465 383 T N 2.730 117.135 114.554 -0.247 0.000 3.237 383 T HA 0.597 4.949 4.350 0.002 0.000 0.319 383 T C -1.414 173.075 174.700 -0.352 0.000 1.037 383 T CA -0.697 61.230 62.100 -0.289 0.000 1.048 383 T CB 0.536 69.250 68.868 -0.256 0.000 1.081 383 T HN 0.511 nan 8.240 nan 0.000 0.455 384 M N 5.326 124.641 119.600 -0.475 0.000 2.181 384 M HA 0.552 5.034 4.480 0.002 0.000 0.323 384 M C -0.536 175.258 176.300 -0.844 0.000 1.004 384 M CA -0.744 54.142 55.300 -0.689 0.000 0.941 384 M CB 2.015 34.059 32.600 -0.927 0.000 1.579 384 M HN 0.667 nan 8.290 nan 0.000 0.427 385 K N 3.671 123.796 120.400 -0.458 0.000 2.508 385 K HA 0.867 5.189 4.320 0.002 0.000 0.260 385 K C -1.253 175.441 176.600 0.156 0.000 0.949 385 K CA -0.953 55.271 56.287 -0.104 0.000 0.834 385 K CB 2.428 34.940 32.500 0.020 0.000 1.365 385 K HN 0.790 nan 8.250 nan 0.000 0.437 386 I N -1.044 119.723 120.570 0.328 0.000 3.067 386 I HA 0.777 4.949 4.170 0.002 0.000 0.312 386 I C -0.811 175.507 176.117 0.335 0.000 1.073 386 I CA -1.342 60.166 61.300 0.347 0.000 1.016 386 I CB 2.001 40.211 38.000 0.350 0.000 1.227 386 I HN 0.836 nan 8.210 nan 0.000 0.456 387 I N 1.710 122.444 120.570 0.272 0.000 2.800 387 I HA 0.355 4.526 4.170 0.002 0.000 0.294 387 I C -2.824 173.258 176.117 -0.058 0.000 1.538 387 I CA -1.797 59.485 61.300 -0.030 0.000 1.010 387 I CB 2.982 40.601 38.000 -0.635 0.000 1.381 387 I HN 0.473 nan 8.210 nan 0.000 0.462 388 P HA -0.027 nan 4.420 nan 0.000 0.263 388 P C 0.549 177.753 177.300 -0.160 0.000 1.195 388 P CA 0.204 62.983 63.100 -0.535 0.000 0.762 388 P CB 0.278 31.645 31.700 -0.555 0.000 0.799 389 F N 5.868 125.704 119.950 -0.190 0.000 2.141 389 F HA -0.278 4.251 4.527 0.002 0.000 0.300 389 F C 1.935 177.670 175.800 -0.108 0.000 1.079 389 F CA 1.981 59.925 58.000 -0.094 0.000 1.264 389 F CB -1.320 37.665 39.000 -0.025 0.000 1.011 389 F HN 0.477 nan 8.300 nan 0.000 0.487 390 N N -0.256 118.320 118.700 -0.207 0.000 2.484 390 N HA -0.254 4.487 4.740 0.002 0.000 0.193 390 N C 0.558 175.893 175.510 -0.292 0.000 1.033 390 N CA 0.502 53.376 53.050 -0.293 0.000 0.906 390 N CB -0.464 37.906 38.487 -0.195 0.000 0.947 390 N HN 0.101 nan 8.380 nan 0.000 0.448 391 R N 1.234 121.575 120.500 -0.264 0.000 4.138 391 R HA 0.316 4.658 4.340 0.002 0.000 0.206 391 R C -0.651 175.527 176.300 -0.203 0.000 1.667 391 R CA -0.180 55.789 56.100 -0.219 0.000 1.481 391 R CB -0.160 29.994 30.300 -0.244 0.000 1.388 391 R HN 0.441 nan 8.270 nan 0.000 0.776 392 L N -2.643 118.417 121.223 -0.271 0.000 2.381 392 L HA 0.826 5.168 4.340 0.002 0.000 0.268 392 L C 0.324 177.098 176.870 -0.161 0.000 0.997 392 L CA -0.493 54.194 54.840 -0.255 0.000 0.818 392 L CB 2.671 44.412 42.059 -0.531 0.000 1.310 392 L HN 0.241 nan 8.230 nan 0.000 0.416 393 T N 1.165 115.664 114.554 -0.092 0.000 3.515 393 T HA 0.120 4.471 4.350 0.002 0.000 0.280 393 T C 0.422 175.102 174.700 -0.033 0.000 0.886 393 T CA 0.528 62.592 62.100 -0.061 0.000 0.820 393 T CB -0.216 68.617 68.868 -0.059 0.000 1.163 393 T HN 0.704 nan 8.240 nan 0.000 0.805 394 I N 0.000 120.556 120.570 -0.023 0.000 2.984 394 I HA 0.000 4.171 4.170 0.002 0.000 0.288 394 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 394 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494