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 2wuz_1_B DATA FIRST_RESID 28 DATA SEQUENCE RPTDPPVYPV TVPFLGHIVQ FGKNPLEFMQ RCKRDLKSGV FTISIGGQRV DATA SEQUENCE TIVGDPHEHS RFFSPRNEIL SPREVYTIMT PVFGEGVAYA APYPRMREQL DATA SEQUENCE NFLAEELTIA KFQNFVPAIQ HEVRKFMAEN WKEDEGVINL LEDCGAMIIN DATA SEQUENCE TACQCLFGED LRKRLNARHF AQLLSKMESS LIPAAVFMPW LLRLPLPQSA DATA SEQUENCE RCREARAELQ KILGEIIVAR EKEXXXXXXX XXDLLGGLLK AVYRDGTRMS DATA SEQUENCE LHEVCGMIVA AMFAGQHTST ITTSWSMLHL MHPKNKKWLD KLHKEIDEFP DATA SEQUENCE AQLNYDNVMD EMPFAERCVR ESIRRDPPLL MVMRMVKAEV KVGSYVVPKG DATA SEQUENCE DIIACSPLLS HHDEEAFPNP RLWDPERDEK VDGAFIGFGA GVHKCIGQKF DATA SEQUENCE ALLQVKTILA TAFREYDFQL LRDEVPDPDY HTMVVGPTLN QCLVKYTRKK DATA SEQUENCE KLP 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.330 176.300 0.050 0.000 0.893 28 R CA 0.000 56.121 56.100 0.035 0.000 0.921 28 R CB 0.000 30.316 30.300 0.027 0.000 0.687 29 P HA -0.024 nan 4.420 nan 0.000 0.223 29 P C 0.193 177.552 177.300 0.098 0.000 1.144 29 P CA 2.120 65.258 63.100 0.064 0.000 0.783 29 P CB 0.074 31.802 31.700 0.046 0.000 0.771 30 T N -3.034 111.582 114.554 0.103 0.000 3.466 30 T HA 0.456 4.962 4.350 0.259 0.000 0.297 30 T C -0.786 174.010 174.700 0.160 0.000 1.640 30 T CA -0.740 61.449 62.100 0.149 0.000 1.631 30 T CB -0.125 68.802 68.868 0.099 0.000 0.928 30 T HN -0.271 nan 8.240 nan 0.000 0.688 31 D N 2.111 122.613 120.400 0.170 0.000 2.934 31 D HA 0.470 5.265 4.640 0.259 0.000 0.230 31 D C -2.828 173.377 176.300 -0.159 0.000 1.204 31 D CA -1.569 52.450 54.000 0.032 0.000 0.873 31 D CB 2.268 43.075 40.800 0.012 0.000 1.645 31 D HN 0.118 nan 8.370 nan 0.000 0.502 32 P HA 0.110 nan 4.420 nan 0.000 0.265 32 P C -2.354 174.723 177.300 -0.373 0.000 1.187 32 P CA -0.748 61.803 63.100 -0.915 0.000 0.766 32 P CB -0.220 31.155 31.700 -0.541 0.000 0.820 33 P HA -0.077 nan 4.420 nan 0.000 0.264 33 P C -0.670 176.640 177.300 0.018 0.000 1.183 33 P CA 0.510 63.581 63.100 -0.048 0.000 0.763 33 P CB 0.298 32.006 31.700 0.014 0.000 0.807 34 V N 4.599 124.540 119.914 0.046 0.000 2.439 34 V HA 0.099 4.374 4.120 0.259 0.000 0.282 34 V C 0.406 176.586 176.094 0.143 0.000 1.039 34 V CA -0.734 61.629 62.300 0.106 0.000 0.913 34 V CB 0.193 32.065 31.823 0.081 0.000 0.983 34 V HN 0.424 nan 8.190 nan 0.000 0.460 35 Y N 8.033 128.372 120.300 0.066 0.000 2.620 35 Y HA 0.221 4.928 4.550 0.261 0.000 0.330 35 Y C -1.740 174.239 175.900 0.132 0.000 1.186 35 Y CA -1.945 56.156 58.100 0.002 0.000 1.467 35 Y CB 0.609 38.963 38.460 -0.177 0.000 1.262 35 Y HN 0.485 nan 8.280 nan 0.000 0.550 36 P HA 0.020 nan 4.420 nan 0.000 0.268 36 P C -1.010 176.349 177.300 0.097 0.000 1.204 36 P CA 0.089 63.117 63.100 -0.119 0.000 0.768 36 P CB 0.952 32.524 31.700 -0.213 0.000 0.842 37 V N 3.872 123.858 119.914 0.121 0.000 2.370 37 V HA 0.290 4.566 4.120 0.259 0.000 0.279 37 V C 1.064 177.169 176.094 0.019 0.000 1.029 37 V CA -0.089 62.255 62.300 0.074 0.000 0.870 37 V CB 1.193 32.969 31.823 -0.079 0.000 0.984 37 V HN 0.772 nan 8.190 nan 0.000 0.451 38 T N 1.475 116.049 114.554 0.032 0.000 2.936 38 T HA 0.583 5.088 4.350 0.259 0.000 0.282 38 T C -0.023 174.677 174.700 -0.000 0.000 1.003 38 T CA -0.298 61.811 62.100 0.015 0.000 1.005 38 T CB 1.631 70.515 68.868 0.026 0.000 1.097 38 T HN 1.427 nan 8.240 nan 0.000 0.532 39 V N -0.060 119.860 119.914 0.010 0.000 5.842 39 V HA -0.122 4.154 4.120 0.259 0.000 0.251 39 V C -1.700 174.410 176.094 0.026 0.000 0.667 39 V CA -0.048 62.266 62.300 0.023 0.000 0.844 39 V CB -2.429 29.410 31.823 0.027 0.000 0.924 39 V HN 0.852 nan 8.190 nan 0.000 0.443 40 P HA -0.190 nan 4.420 nan 0.000 0.214 40 P C 1.599 178.929 177.300 0.050 0.000 1.169 40 P CA 1.835 64.947 63.100 0.020 0.000 0.908 40 P CB -0.000 31.722 31.700 0.036 0.000 0.791 41 F N -0.384 119.546 119.950 -0.033 0.000 2.141 41 F HA -0.248 4.436 4.527 0.261 0.000 0.300 41 F C 1.859 177.654 175.800 -0.008 0.000 1.079 41 F CA 1.575 59.570 58.000 -0.009 0.000 1.264 41 F CB -0.477 38.525 39.000 0.003 0.000 1.011 41 F HN -0.182 nan 8.300 nan 0.000 0.487 42 L N -1.414 119.916 121.223 0.179 0.000 2.416 42 L HA 0.203 4.698 4.340 0.259 0.000 0.216 42 L C 2.177 178.996 176.870 -0.085 0.000 1.098 42 L CA 0.322 55.208 54.840 0.076 0.000 0.840 42 L CB -1.247 40.855 42.059 0.071 0.000 0.981 42 L HN 0.370 nan 8.230 nan 0.000 0.462 43 G N 1.198 109.905 108.800 -0.155 0.000 2.699 43 G HA2 -0.415 3.700 3.960 0.259 0.000 0.347 43 G HA3 -0.415 3.700 3.960 0.259 0.000 0.347 43 G C 0.386 175.039 174.900 -0.412 0.000 1.225 43 G CA 1.128 45.999 45.100 -0.381 0.000 0.973 43 G HN 0.620 nan 8.290 nan 0.000 0.551 44 H N 0.035 119.050 119.070 -0.092 0.000 2.469 44 H HA 0.520 5.230 4.556 0.257 0.000 0.286 44 H C 1.914 177.061 175.328 -0.301 0.000 1.106 44 H CA 0.036 55.952 56.048 -0.219 0.000 1.055 44 H CB 0.460 30.082 29.762 -0.233 0.000 1.618 44 H HN 0.356 nan 8.280 nan 0.000 0.559 45 I N 0.263 120.753 120.570 -0.134 0.000 2.286 45 I HA -0.250 4.075 4.170 0.259 0.000 0.248 45 I C 1.477 177.554 176.117 -0.066 0.000 1.115 45 I CA 0.933 62.163 61.300 -0.116 0.000 1.392 45 I CB 0.160 38.105 38.000 -0.092 0.000 1.065 45 I HN 0.191 nan 8.210 nan 0.000 0.418 46 V N 0.915 120.790 119.914 -0.066 0.000 2.261 46 V HA -0.319 3.956 4.120 0.259 0.000 0.246 46 V C 2.369 178.399 176.094 -0.107 0.000 1.047 46 V CA 2.043 64.312 62.300 -0.052 0.000 1.015 46 V CB -0.864 30.946 31.823 -0.021 0.000 0.642 46 V HN 0.461 nan 8.190 nan 0.000 0.446 47 Q N -0.647 119.035 119.800 -0.198 0.000 2.002 47 Q HA -0.228 4.267 4.340 0.259 0.000 0.204 47 Q C 2.041 177.829 176.000 -0.353 0.000 0.988 47 Q CA 2.470 58.097 55.803 -0.294 0.000 0.843 47 Q CB -0.539 27.917 28.738 -0.470 0.000 0.908 47 Q HN 0.630 nan 8.270 nan 0.000 0.420 48 F N 0.782 120.301 119.950 -0.719 0.000 2.095 48 F HA -0.194 4.483 4.527 0.249 0.000 0.298 48 F C 2.091 177.763 175.800 -0.212 0.000 1.104 48 F CA 1.851 59.612 58.000 -0.398 0.000 1.232 48 F CB -0.773 38.027 39.000 -0.334 0.000 0.987 48 F HN 0.124 nan 8.300 nan 0.000 0.475 49 G N -0.030 108.775 108.800 0.008 0.000 2.513 49 G HA2 -0.383 3.732 3.960 0.259 0.000 0.219 49 G HA3 -0.383 3.732 3.960 0.259 0.000 0.219 49 G C 1.766 176.579 174.900 -0.145 0.000 1.160 49 G CA 1.228 46.313 45.100 -0.024 0.000 0.767 49 G HN 0.393 nan 8.290 nan 0.000 0.571 50 K N -0.597 119.712 120.400 -0.151 0.000 2.062 50 K HA -0.034 4.442 4.320 0.259 0.000 0.205 50 K C 0.237 176.730 176.600 -0.179 0.000 1.051 50 K CA 0.711 56.910 56.287 -0.147 0.000 0.941 50 K CB 0.120 32.570 32.500 -0.084 0.000 0.719 50 K HN 0.264 nan 8.250 nan 0.000 0.440 51 N N -0.623 117.921 118.700 -0.260 0.000 2.793 51 N HA 0.114 5.010 4.740 0.259 0.000 0.251 51 N C -2.516 172.686 175.510 -0.513 0.000 1.308 51 N CA -1.350 51.466 53.050 -0.388 0.000 0.781 51 N CB 1.697 40.077 38.487 -0.179 0.000 1.439 51 N HN -0.164 nan 8.380 nan 0.000 0.562 52 P HA -0.159 nan 4.420 nan 0.000 0.215 52 P C 1.819 178.773 177.300 -0.577 0.000 1.153 52 P CA 0.597 63.093 63.100 -1.007 0.000 0.853 52 P CB 1.085 31.985 31.700 -1.334 0.000 0.788 53 L N 0.177 121.037 121.223 -0.605 0.000 1.933 53 L HA -0.195 4.300 4.340 0.259 0.000 0.220 53 L C 2.734 179.440 176.870 -0.273 0.000 1.078 53 L CA 2.055 56.667 54.840 -0.380 0.000 0.773 53 L CB -1.002 40.840 42.059 -0.363 0.000 0.890 53 L HN -0.005 nan 8.230 nan 0.000 0.434 54 E N -0.251 119.812 120.200 -0.228 0.000 2.147 54 E HA -0.322 4.183 4.350 0.259 0.000 0.199 54 E C 2.044 178.557 176.600 -0.145 0.000 1.005 54 E CA 2.103 58.412 56.400 -0.152 0.000 0.810 54 E CB -0.321 29.323 29.700 -0.093 0.000 0.736 54 E HN 0.504 nan 8.360 nan 0.000 0.460 55 F N 0.355 120.152 119.950 -0.255 0.000 2.206 55 F HA -0.020 4.659 4.527 0.254 0.000 0.298 55 F C 2.325 177.971 175.800 -0.256 0.000 1.090 55 F CA 1.168 59.025 58.000 -0.238 0.000 1.323 55 F CB -0.265 38.626 39.000 -0.183 0.000 1.028 55 F HN -0.056 nan 8.300 nan 0.000 0.492 56 M N -0.223 119.127 119.600 -0.416 0.000 2.394 56 M HA -0.133 4.503 4.480 0.259 0.000 0.264 56 M C 1.921 177.964 176.300 -0.428 0.000 1.073 56 M CA 1.151 56.212 55.300 -0.400 0.000 1.111 56 M CB -0.266 32.348 32.600 0.023 0.000 1.401 56 M HN 0.234 nan 8.290 nan 0.000 0.448 57 Q N -0.520 119.079 119.800 -0.336 0.000 2.269 57 Q HA -0.080 4.415 4.340 0.259 0.000 0.201 57 Q C 1.987 177.792 176.000 -0.325 0.000 0.946 57 Q CA 0.736 56.380 55.803 -0.264 0.000 0.877 57 Q CB -0.024 28.613 28.738 -0.168 0.000 0.963 57 Q HN 0.496 nan 8.270 nan 0.000 0.472 58 R N 0.250 120.503 120.500 -0.412 0.000 2.073 58 R HA -0.085 4.410 4.340 0.259 0.000 0.229 58 R C 2.236 178.194 176.300 -0.572 0.000 1.120 58 R CA 1.234 57.101 56.100 -0.388 0.000 0.967 58 R CB -0.170 29.937 30.300 -0.321 0.000 0.862 58 R HN 0.216 nan 8.270 nan 0.000 0.436 59 C N 0.768 119.463 119.300 -1.009 0.000 2.413 59 C HA -0.079 4.536 4.460 0.259 0.000 0.276 59 C C 2.557 176.940 174.990 -1.012 0.000 1.236 59 C CA 1.013 59.284 59.018 -1.245 0.000 1.735 59 C CB -0.680 26.001 27.740 -1.764 0.000 2.031 59 C HN 0.537 nan 8.230 nan 0.000 0.474 60 K N 0.314 120.168 120.400 -0.910 0.000 2.097 60 K HA -0.121 4.354 4.320 0.259 0.000 0.206 60 K C 2.255 178.706 176.600 -0.249 0.000 1.049 60 K CA 1.331 57.328 56.287 -0.483 0.000 0.933 60 K CB -0.063 32.312 32.500 -0.208 0.000 0.717 60 K HN 0.465 nan 8.250 nan 0.000 0.442 61 R N 0.118 120.479 120.500 -0.232 0.000 2.057 61 R HA -0.022 4.473 4.340 0.259 0.000 0.224 61 R C 1.787 178.030 176.300 -0.095 0.000 1.136 61 R CA 1.426 57.450 56.100 -0.127 0.000 0.968 61 R CB -0.100 30.136 30.300 -0.107 0.000 0.863 61 R HN 0.235 nan 8.270 nan 0.000 0.433 62 D N 0.665 121.004 120.400 -0.102 0.000 2.269 62 D HA -0.079 4.716 4.640 0.259 0.000 0.208 62 D C 1.551 177.841 176.300 -0.016 0.000 0.963 62 D CA 1.004 54.988 54.000 -0.027 0.000 0.864 62 D CB 0.206 41.035 40.800 0.049 0.000 0.936 62 D HN 0.218 nan 8.370 nan 0.000 0.505 63 L N 0.122 121.315 121.223 -0.051 0.000 2.607 63 L HA 0.088 4.583 4.340 0.259 0.000 0.228 63 L C 0.244 177.114 176.870 0.000 0.000 1.123 63 L CA -0.141 54.687 54.840 -0.021 0.000 0.890 63 L CB 0.168 42.205 42.059 -0.036 0.000 1.103 63 L HN -0.242 nan 8.230 nan 0.000 0.468 64 K N 0.177 120.566 120.400 -0.018 0.000 3.069 64 K HA -0.184 4.291 4.320 0.259 0.000 0.267 64 K C -0.017 176.615 176.600 0.054 0.000 1.082 64 K CA 0.606 56.901 56.287 0.013 0.000 0.782 64 K CB -2.092 30.422 32.500 0.023 0.000 1.230 64 K HN 0.306 nan 8.250 nan 0.000 0.488 65 S N -1.747 113.990 115.700 0.062 0.000 2.619 65 S HA 0.594 5.220 4.470 0.259 0.000 0.280 65 S C 1.340 176.058 174.600 0.197 0.000 1.150 65 S CA 0.015 58.308 58.200 0.156 0.000 0.978 65 S CB 1.674 65.002 63.200 0.212 0.000 1.041 65 S HN 0.279 nan 8.310 nan 0.000 0.485 66 G N 2.475 111.405 108.800 0.217 0.000 2.432 66 G HA2 0.011 4.126 3.960 0.259 0.000 0.219 66 G HA3 0.011 4.126 3.960 0.259 0.000 0.219 66 G C 0.181 175.272 174.900 0.319 0.000 1.135 66 G CA 0.857 46.110 45.100 0.255 0.000 0.767 66 G HN 0.667 nan 8.290 nan 0.000 0.550 67 V N 1.611 121.690 119.914 0.275 0.000 2.347 67 V HA 0.641 4.916 4.120 0.259 0.000 0.280 67 V C -0.532 175.589 176.094 0.044 0.000 1.021 67 V CA -0.795 61.562 62.300 0.096 0.000 0.847 67 V CB 0.219 32.129 31.823 0.146 0.000 0.990 67 V HN 0.338 nan 8.190 nan 0.000 0.444 68 F N 1.516 121.388 119.950 -0.130 0.000 2.754 68 F HA 0.903 5.590 4.527 0.267 0.000 0.320 68 F C -0.451 175.281 175.800 -0.112 0.000 1.156 68 F CA -0.958 56.950 58.000 -0.153 0.000 0.950 68 F CB 1.953 40.887 39.000 -0.110 0.000 1.388 68 F HN 0.137 nan 8.300 nan 0.000 0.485 69 T N 2.475 117.107 114.554 0.129 0.000 2.937 69 T HA 0.620 5.126 4.350 0.259 0.000 0.297 69 T C -0.506 174.314 174.700 0.199 0.000 0.991 69 T CA -0.538 61.590 62.100 0.046 0.000 0.990 69 T CB 1.212 70.087 68.868 0.011 0.000 0.991 69 T HN 0.776 nan 8.240 nan 0.000 0.440 70 I N -0.317 120.360 120.570 0.179 0.000 3.076 70 I HA 0.898 5.223 4.170 0.259 0.000 0.313 70 I C -0.055 176.200 176.117 0.229 0.000 1.053 70 I CA -0.906 60.593 61.300 0.331 0.000 1.048 70 I CB 1.920 40.139 38.000 0.365 0.000 1.264 70 I HN 0.501 nan 8.210 nan 0.000 0.498 71 S N 2.863 118.757 115.700 0.323 0.000 2.478 71 S HA 0.643 5.268 4.470 0.259 0.000 0.312 71 S C -0.747 173.762 174.600 -0.152 0.000 1.094 71 S CA -0.707 57.477 58.200 -0.027 0.000 1.081 71 S CB 0.693 63.797 63.200 -0.159 0.000 1.007 71 S HN 0.458 nan 8.310 nan 0.000 0.475 72 I N 4.210 124.635 120.570 -0.241 0.000 2.382 72 I HA 0.340 4.665 4.170 0.259 0.000 0.286 72 I C 1.353 177.351 176.117 -0.198 0.000 1.002 72 I CA -0.238 60.850 61.300 -0.353 0.000 1.135 72 I CB 0.421 37.935 38.000 -0.810 0.000 1.288 72 I HN 0.999 nan 8.210 nan 0.000 0.448 73 G N 4.876 113.586 108.800 -0.149 0.000 2.380 73 G HA2 -0.213 3.902 3.960 0.259 0.000 0.298 73 G HA3 -0.213 3.902 3.960 0.259 0.000 0.298 73 G C 1.081 175.902 174.900 -0.132 0.000 0.989 73 G CA 1.124 46.156 45.100 -0.115 0.000 0.836 73 G HN 1.542 nan 8.290 nan 0.000 0.511 74 G N -2.081 106.646 108.800 -0.122 0.000 2.194 74 G HA2 -0.105 4.010 3.960 0.259 0.000 0.236 74 G HA3 -0.105 4.010 3.960 0.259 0.000 0.236 74 G C 0.286 175.155 174.900 -0.050 0.000 0.987 74 G CA 1.013 46.056 45.100 -0.095 0.000 0.635 74 G HN 1.613 nan 8.290 nan 0.000 0.520 75 Q N 1.271 121.052 119.800 -0.032 0.000 2.294 75 Q HA 0.648 5.143 4.340 0.259 0.000 0.257 75 Q C 0.580 176.574 176.000 -0.009 0.000 0.955 75 Q CA -0.435 55.373 55.803 0.007 0.000 0.936 75 Q CB 0.346 29.128 28.738 0.073 0.000 1.188 75 Q HN 0.456 nan 8.270 nan 0.000 0.420 76 R N 2.171 122.672 120.500 0.002 0.000 2.401 76 R HA 0.337 4.832 4.340 0.259 0.000 0.299 76 R C -0.811 175.490 176.300 0.002 0.000 1.064 76 R CA -0.187 55.914 56.100 0.002 0.000 1.000 76 R CB 0.680 30.984 30.300 0.006 0.000 0.973 76 R HN 0.388 nan 8.270 nan 0.000 0.438 77 V N 3.191 123.092 119.914 -0.022 0.000 2.407 77 V HA 0.202 4.477 4.120 0.259 0.000 0.291 77 V C -0.109 175.933 176.094 -0.087 0.000 1.018 77 V CA -0.742 61.534 62.300 -0.040 0.000 0.842 77 V CB 1.940 33.704 31.823 -0.098 0.000 0.996 77 V HN 0.763 nan 8.190 nan 0.000 0.426 78 T N 6.555 121.048 114.554 -0.101 0.000 2.733 78 T HA 0.577 5.083 4.350 0.259 0.000 0.294 78 T C -0.060 174.473 174.700 -0.278 0.000 0.956 78 T CA 0.023 62.014 62.100 -0.181 0.000 0.987 78 T CB 0.537 69.335 68.868 -0.116 0.000 0.920 78 T HN 0.380 nan 8.240 nan 0.000 0.470 79 I N 3.467 123.720 120.570 -0.530 0.000 2.315 79 I HA 0.198 4.524 4.170 0.259 0.000 0.291 79 I C 0.151 175.955 176.117 -0.521 0.000 1.006 79 I CA -0.636 60.293 61.300 -0.619 0.000 1.265 79 I CB 1.353 38.786 38.000 -0.945 0.000 1.387 79 I HN 0.330 nan 8.210 nan 0.000 0.475 80 V N 6.790 126.498 119.914 -0.344 0.000 2.153 80 V HA 0.153 4.428 4.120 0.259 0.000 0.250 80 V C 1.294 177.319 176.094 -0.115 0.000 1.334 80 V CA -0.039 62.150 62.300 -0.184 0.000 1.249 80 V CB 0.124 31.869 31.823 -0.131 0.000 1.371 80 V HN 1.006 nan 8.190 nan 0.000 0.498 81 G N 1.574 110.322 108.800 -0.087 0.000 3.314 81 G HA2 0.037 4.152 3.960 0.259 0.000 0.238 81 G HA3 0.037 4.152 3.960 0.259 0.000 0.238 81 G C 0.196 175.165 174.900 0.115 0.000 1.184 81 G CA -0.116 45.012 45.100 0.046 0.000 0.806 81 G HN 0.560 nan 8.290 nan 0.000 0.536 82 D N 0.247 120.705 120.400 0.096 0.000 2.392 82 D HA 0.317 5.113 4.640 0.259 0.000 0.228 82 D C -1.600 174.672 176.300 -0.046 0.000 1.074 82 D CA -2.242 51.806 54.000 0.080 0.000 0.838 82 D CB 2.444 43.319 40.800 0.124 0.000 1.067 82 D HN -0.085 nan 8.370 nan 0.000 0.511 83 P HA -0.132 nan 4.420 nan 0.000 0.218 83 P C 1.114 178.106 177.300 -0.514 0.000 1.148 83 P CA 1.008 63.620 63.100 -0.812 0.000 0.822 83 P CB 0.130 31.522 31.700 -0.514 0.000 0.784 84 H N -0.419 118.559 119.070 -0.154 0.000 2.489 84 H HA -0.045 4.667 4.556 0.260 0.000 0.295 84 H C 1.027 176.354 175.328 -0.002 0.000 1.082 84 H CA 1.007 57.021 56.048 -0.056 0.000 1.295 84 H CB -0.070 29.678 29.762 -0.023 0.000 1.380 84 H HN 0.242 nan 8.280 nan 0.000 0.548 85 E N -0.169 120.097 120.200 0.110 0.000 2.463 85 E HA 0.007 4.513 4.350 0.259 0.000 0.193 85 E C 1.469 178.208 176.600 0.232 0.000 1.041 85 E CA -0.063 56.428 56.400 0.151 0.000 0.879 85 E CB -0.190 29.592 29.700 0.137 0.000 0.997 85 E HN 0.676 nan 8.360 nan 0.000 0.478 86 H N 0.902 120.071 119.070 0.165 0.000 2.357 86 H HA -0.163 4.558 4.556 0.275 0.000 0.296 86 H C 2.347 177.883 175.328 0.345 0.000 1.108 86 H CA 1.686 57.885 56.048 0.252 0.000 1.273 86 H CB 0.298 30.254 29.762 0.324 0.000 1.367 86 H HN 0.193 nan 8.280 nan 0.000 0.498 87 S N 1.087 117.030 115.700 0.406 0.000 2.383 87 S HA -0.195 4.430 4.470 0.259 0.000 0.229 87 S C 1.929 176.676 174.600 0.245 0.000 1.030 87 S CA 1.217 59.609 58.200 0.321 0.000 1.002 87 S CB -0.233 63.095 63.200 0.213 0.000 0.829 87 S HN 0.365 nan 8.310 nan 0.000 0.467 88 R N -0.544 120.078 120.500 0.203 0.000 2.323 88 R HA 0.244 4.740 4.340 0.259 0.000 0.198 88 R C 1.656 178.033 176.300 0.128 0.000 0.988 88 R CA 0.840 57.024 56.100 0.140 0.000 1.041 88 R CB -0.267 30.107 30.300 0.123 0.000 0.926 88 R HN 0.632 nan 8.270 nan 0.000 0.476 89 F N -1.117 118.807 119.950 -0.043 0.000 2.343 89 F HA 0.133 4.772 4.527 0.186 0.000 0.286 89 F C 1.098 176.777 175.800 -0.203 0.000 1.057 89 F CA 0.659 58.532 58.000 -0.210 0.000 1.365 89 F CB 0.156 38.895 39.000 -0.434 0.000 1.114 89 F HN -0.183 nan 8.300 nan 0.000 0.545 90 F N 0.316 120.327 119.950 0.102 0.000 2.569 90 F HA 0.067 4.722 4.527 0.213 0.000 0.295 90 F C 2.422 178.209 175.800 -0.022 0.000 1.115 90 F CA 0.860 58.867 58.000 0.011 0.000 1.450 90 F CB -0.786 38.312 39.000 0.162 0.000 1.107 90 F HN -0.087 nan 8.300 nan 0.000 0.563 91 S N -0.674 115.119 115.700 0.155 0.000 2.348 91 S HA 0.028 4.654 4.470 0.259 0.000 0.219 91 S C -1.485 173.131 174.600 0.026 0.000 1.033 91 S CA 0.113 58.368 58.200 0.091 0.000 0.974 91 S CB -1.328 61.927 63.200 0.092 0.000 0.868 91 S HN 0.059 nan 8.310 nan 0.000 0.459 92 P HA 0.236 nan 4.420 nan 0.000 0.264 92 P C 0.137 177.422 177.300 -0.026 0.000 1.183 92 P CA 0.454 63.542 63.100 -0.019 0.000 0.763 92 P CB 0.187 31.865 31.700 -0.037 0.000 0.807 93 R N 2.940 123.431 120.500 -0.016 0.000 2.863 93 R HA 0.022 4.518 4.340 0.259 0.000 0.273 93 R C 1.308 177.610 176.300 0.003 0.000 1.057 93 R CA 0.370 56.462 56.100 -0.014 0.000 1.191 93 R CB -1.186 29.106 30.300 -0.013 0.000 1.104 93 R HN 0.572 nan 8.270 nan 0.000 0.519 94 N N 0.253 118.968 118.700 0.025 0.000 2.334 94 N HA -0.166 4.729 4.740 0.259 0.000 0.187 94 N C 1.141 176.668 175.510 0.029 0.000 1.016 94 N CA 1.778 54.861 53.050 0.054 0.000 0.879 94 N CB 0.139 38.676 38.487 0.083 0.000 0.965 94 N HN 0.693 nan 8.380 nan 0.000 0.438 95 E N 0.254 120.462 120.200 0.014 0.000 2.216 95 E HA 0.040 4.545 4.350 0.259 0.000 0.192 95 E C 1.834 178.437 176.600 0.005 0.000 0.988 95 E CA 0.374 56.780 56.400 0.010 0.000 0.834 95 E CB 0.095 29.799 29.700 0.006 0.000 0.772 95 E HN 0.306 nan 8.360 nan 0.000 0.479 96 I N -0.343 120.227 120.570 -0.001 0.000 2.499 96 I HA 0.033 4.358 4.170 0.259 0.000 0.243 96 I C 0.725 176.832 176.117 -0.017 0.000 1.085 96 I CA 0.624 61.920 61.300 -0.006 0.000 1.422 96 I CB -0.588 37.407 38.000 -0.008 0.000 1.165 96 I HN -0.008 nan 8.210 nan 0.000 0.440 97 L N 1.299 122.501 121.223 -0.035 0.000 2.295 97 L HA 0.316 4.811 4.340 0.259 0.000 0.281 97 L C 0.015 176.863 176.870 -0.037 0.000 1.018 97 L CA -0.122 54.678 54.840 -0.067 0.000 0.841 97 L CB 1.501 43.460 42.059 -0.166 0.000 1.218 97 L HN 0.036 nan 8.230 nan 0.000 0.424 98 S N 4.680 120.371 115.700 -0.016 0.000 2.442 98 S HA 0.478 5.104 4.470 0.259 0.000 0.297 98 S C -1.571 173.038 174.600 0.014 0.000 1.131 98 S CA -1.446 56.764 58.200 0.017 0.000 1.092 98 S CB 1.374 64.586 63.200 0.021 0.000 0.998 98 S HN 0.393 nan 8.310 nan 0.000 0.478 99 P HA 0.019 nan 4.420 nan 0.000 0.222 99 P C 1.390 178.750 177.300 0.100 0.000 1.157 99 P CA 0.222 63.339 63.100 0.029 0.000 0.816 99 P CB 0.133 31.746 31.700 -0.145 0.000 0.813 100 R N 1.275 121.843 120.500 0.114 0.000 2.133 100 R HA -0.221 4.274 4.340 0.259 0.000 0.245 100 R C 1.987 178.348 176.300 0.101 0.000 1.137 100 R CA 2.238 58.426 56.100 0.147 0.000 0.947 100 R CB -0.579 29.790 30.300 0.113 0.000 0.865 100 R HN 0.049 nan 8.270 nan 0.000 0.437 101 E N -0.399 119.825 120.200 0.040 0.000 2.150 101 E HA -0.121 4.385 4.350 0.259 0.000 0.193 101 E C 1.840 178.397 176.600 -0.071 0.000 0.985 101 E CA 1.389 57.785 56.400 -0.007 0.000 0.814 101 E CB 0.067 29.758 29.700 -0.014 0.000 0.752 101 E HN 0.477 nan 8.360 nan 0.000 0.466 102 V N -2.033 117.817 119.914 -0.106 0.000 2.951 102 V HA -0.070 4.205 4.120 0.259 0.000 0.255 102 V C 1.330 177.191 176.094 -0.389 0.000 1.088 102 V CA 1.039 63.176 62.300 -0.271 0.000 1.109 102 V CB -0.664 30.972 31.823 -0.311 0.000 0.724 102 V HN 0.173 nan 8.190 nan 0.000 0.471 103 Y N 1.424 121.607 120.300 -0.196 0.000 2.466 103 Y HA 0.152 4.680 4.550 -0.036 0.000 0.272 103 Y C 2.535 178.375 175.900 -0.100 0.000 1.169 103 Y CA 0.825 58.815 58.100 -0.183 0.000 1.285 103 Y CB -0.365 37.926 38.460 -0.281 0.000 1.078 103 Y HN 0.181 nan 8.280 nan 0.000 0.523 104 T N 0.817 115.364 114.554 -0.013 0.000 2.699 104 T HA -0.293 4.213 4.350 0.259 0.000 0.268 104 T C 2.035 176.686 174.700 -0.081 0.000 1.036 104 T CA 1.799 63.885 62.100 -0.023 0.000 1.147 104 T CB -0.406 68.436 68.868 -0.044 0.000 0.862 104 T HN 0.455 nan 8.240 nan 0.000 0.446 105 I N 0.685 121.165 120.570 -0.150 0.000 2.248 105 I HA -0.193 4.132 4.170 0.259 0.000 0.248 105 I C 1.559 177.541 176.117 -0.226 0.000 1.107 105 I CA 1.376 62.567 61.300 -0.181 0.000 1.373 105 I CB -0.064 37.807 38.000 -0.215 0.000 1.055 105 I HN 0.227 nan 8.210 nan 0.000 0.418 106 M N -0.419 119.007 119.600 -0.290 0.000 2.618 106 M HA -0.011 4.624 4.480 0.259 0.000 0.240 106 M C 1.941 177.952 176.300 -0.481 0.000 1.123 106 M CA 0.657 55.611 55.300 -0.576 0.000 1.060 106 M CB -1.555 30.448 32.600 -0.994 0.000 1.535 106 M HN 0.141 nan 8.290 nan 0.000 0.507 107 T N 2.444 116.890 114.554 -0.180 0.000 2.665 107 T HA -0.079 4.426 4.350 0.259 0.000 0.268 107 T C -0.833 173.830 174.700 -0.061 0.000 1.035 107 T CA 1.594 63.667 62.100 -0.044 0.000 1.151 107 T CB -1.244 67.633 68.868 0.015 0.000 0.862 107 T HN 0.296 nan 8.240 nan 0.000 0.438 108 P HA 0.129 nan 4.420 nan 0.000 0.242 108 P C 0.994 178.228 177.300 -0.109 0.000 1.197 108 P CA 0.455 63.515 63.100 -0.067 0.000 0.765 108 P CB -0.077 31.584 31.700 -0.064 0.000 0.936 109 V N -1.559 118.209 119.914 -0.245 0.000 2.602 109 V HA 0.005 4.281 4.120 0.259 0.000 0.235 109 V C 2.080 178.118 176.094 -0.093 0.000 1.087 109 V CA 1.022 63.141 62.300 -0.301 0.000 1.117 109 V CB -1.186 30.204 31.823 -0.721 0.000 0.820 109 V HN -0.127 nan 8.190 nan 0.000 0.490 110 F N 1.598 121.484 119.950 -0.107 0.000 2.365 110 F HA 0.391 5.048 4.527 0.217 0.000 0.300 110 F C 1.423 177.152 175.800 -0.118 0.000 1.090 110 F CA 0.805 58.758 58.000 -0.079 0.000 1.408 110 F CB -1.024 37.960 39.000 -0.027 0.000 1.060 110 F HN 0.350 nan 8.300 nan 0.000 0.534 111 G N 0.610 109.471 108.800 0.102 0.000 3.233 111 G HA2 -0.056 4.060 3.960 0.259 0.000 0.686 111 G HA3 -0.056 4.060 3.960 0.259 0.000 0.686 111 G C -0.677 174.352 174.900 0.216 0.000 1.153 111 G CA -1.142 43.983 45.100 0.042 0.000 0.853 111 G HN 0.087 nan 8.290 nan 0.000 0.582 112 E N 0.386 120.764 120.200 0.297 0.000 2.492 112 E HA 0.412 4.918 4.350 0.259 0.000 0.266 112 E C 1.801 178.551 176.600 0.250 0.000 1.047 112 E CA 1.948 58.477 56.400 0.215 0.000 0.968 112 E CB 0.197 29.981 29.700 0.140 0.000 0.960 112 E HN 2.240 nan 8.360 nan 0.000 0.452 113 G N 1.562 110.453 108.800 0.151 0.000 2.230 113 G HA2 -0.285 3.831 3.960 0.259 0.000 0.270 113 G HA3 -0.285 3.831 3.960 0.259 0.000 0.270 113 G C 0.179 175.153 174.900 0.123 0.000 0.987 113 G CA 0.731 45.906 45.100 0.125 0.000 0.664 113 G HN 0.390 nan 8.290 nan 0.000 0.539 114 V N -0.504 119.495 119.914 0.141 0.000 2.612 114 V HA 0.776 5.051 4.120 0.259 0.000 0.301 114 V C 1.424 177.528 176.094 0.016 0.000 1.046 114 V CA 0.262 62.602 62.300 0.068 0.000 0.946 114 V CB 0.923 32.757 31.823 0.019 0.000 1.003 114 V HN 2.016 nan 8.190 nan 0.000 0.459 115 A N 3.338 126.083 122.820 -0.126 0.000 5.218 115 A HA -0.332 4.144 4.320 0.259 0.000 0.318 115 A C 1.144 178.534 177.584 -0.323 0.000 1.887 115 A CA 2.216 54.039 52.037 -0.356 0.000 0.712 115 A CB -2.051 16.576 19.000 -0.622 0.000 1.343 115 A HN 1.029 nan 8.150 nan 0.000 0.377 116 Y N 0.033 120.278 120.300 -0.091 0.000 2.465 116 Y HA 0.089 4.869 4.550 0.383 0.000 0.289 116 Y C 2.776 178.688 175.900 0.021 0.000 1.150 116 Y CA 1.855 59.924 58.100 -0.052 0.000 1.293 116 Y CB -0.514 37.907 38.460 -0.064 0.000 0.977 116 Y HN 0.763 nan 8.280 nan 0.000 0.556 117 A N -0.314 122.600 122.820 0.155 0.000 2.195 117 A HA 0.497 4.973 4.320 0.259 0.000 0.210 117 A C 1.501 179.121 177.584 0.060 0.000 1.165 117 A CA 0.343 52.453 52.037 0.121 0.000 0.806 117 A CB -0.564 18.523 19.000 0.144 0.000 0.847 117 A HN 0.212 nan 8.150 nan 0.000 0.482 118 A N 0.970 123.800 122.820 0.018 0.000 2.313 118 A HA 0.569 5.045 4.320 0.259 0.000 0.261 118 A C -2.346 175.225 177.584 -0.023 0.000 1.090 118 A CA -1.373 50.654 52.037 -0.017 0.000 0.807 118 A CB -0.338 18.629 19.000 -0.056 0.000 1.055 118 A HN 0.218 nan 8.150 nan 0.000 0.492 119 P HA 0.130 nan 4.420 nan 0.000 0.268 119 P C 0.982 178.255 177.300 -0.045 0.000 1.208 119 P CA 1.111 64.192 63.100 -0.032 0.000 0.777 119 P CB -0.084 31.591 31.700 -0.042 0.000 0.875 120 Y N 2.397 122.681 120.300 -0.026 0.000 2.114 120 Y HA -0.170 4.535 4.550 0.259 0.000 0.282 120 Y C -0.430 175.436 175.900 -0.057 0.000 1.165 120 Y CA 2.387 60.471 58.100 -0.026 0.000 1.148 120 Y CB -3.301 35.161 38.460 0.004 0.000 0.972 120 Y HN 0.416 nan 8.280 nan 0.000 0.504 121 P HA -0.145 nan 4.420 nan 0.000 0.216 121 P C 1.561 178.797 177.300 -0.106 0.000 1.153 121 P CA 1.885 64.939 63.100 -0.077 0.000 0.848 121 P CB -0.153 31.508 31.700 -0.066 0.000 0.787 122 R N -0.405 120.020 120.500 -0.125 0.000 2.090 122 R HA 0.014 4.510 4.340 0.259 0.000 0.228 122 R C 2.259 178.476 176.300 -0.138 0.000 1.110 122 R CA 1.264 57.261 56.100 -0.171 0.000 0.973 122 R CB -1.473 28.694 30.300 -0.222 0.000 0.869 122 R HN 0.085 nan 8.270 nan 0.000 0.440 123 M N -0.289 119.228 119.600 -0.138 0.000 2.108 123 M HA -0.213 4.422 4.480 0.259 0.000 0.261 123 M C 1.929 178.112 176.300 -0.194 0.000 1.066 123 M CA 1.866 57.056 55.300 -0.184 0.000 1.107 123 M CB -0.087 32.401 32.600 -0.187 0.000 1.356 123 M HN 0.062 nan 8.290 nan 0.000 0.406 124 R N 0.553 120.959 120.500 -0.157 0.000 2.062 124 R HA -0.074 4.421 4.340 0.259 0.000 0.229 124 R C 1.835 178.006 176.300 -0.215 0.000 1.128 124 R CA 2.003 58.007 56.100 -0.161 0.000 0.960 124 R CB -0.472 29.752 30.300 -0.127 0.000 0.855 124 R HN 0.528 nan 8.270 nan 0.000 0.432 125 E N 0.015 120.073 120.200 -0.237 0.000 2.097 125 E HA -0.293 4.213 4.350 0.259 0.000 0.196 125 E C 2.092 178.372 176.600 -0.534 0.000 1.000 125 E CA 1.571 57.703 56.400 -0.446 0.000 0.804 125 E CB -0.156 29.386 29.700 -0.263 0.000 0.740 125 E HN 0.490 nan 8.360 nan 0.000 0.454 126 Q N 0.422 120.110 119.800 -0.187 0.000 2.084 126 Q HA -0.117 4.379 4.340 0.259 0.000 0.202 126 Q C 2.393 178.324 176.000 -0.114 0.000 0.978 126 Q CA 1.000 56.769 55.803 -0.057 0.000 0.844 126 Q CB -0.052 28.677 28.738 -0.016 0.000 0.898 126 Q HN 0.320 nan 8.270 nan 0.000 0.426 127 L N 0.573 121.689 121.223 -0.179 0.000 2.056 127 L HA -0.182 4.313 4.340 0.259 0.000 0.207 127 L C 1.884 178.692 176.870 -0.103 0.000 1.078 127 L CA 0.737 55.488 54.840 -0.150 0.000 0.749 127 L CB -0.445 41.515 42.059 -0.165 0.000 0.901 127 L HN 0.245 nan 8.230 nan 0.000 0.433 128 N N -0.079 118.523 118.700 -0.163 0.000 2.166 128 N HA -0.173 4.723 4.740 0.259 0.000 0.186 128 N C 1.660 177.153 175.510 -0.029 0.000 1.019 128 N CA 1.295 54.264 53.050 -0.134 0.000 0.856 128 N CB -0.381 37.976 38.487 -0.216 0.000 0.993 128 N HN 0.134 nan 8.380 nan 0.000 0.426 129 F N 0.745 120.673 119.950 -0.037 0.000 2.171 129 F HA -0.047 4.637 4.527 0.262 0.000 0.300 129 F C 2.126 177.902 175.800 -0.039 0.000 1.090 129 F CA 0.228 58.198 58.000 -0.050 0.000 1.293 129 F CB -1.046 37.902 39.000 -0.086 0.000 1.013 129 F HN 0.023 nan 8.300 nan 0.000 0.486 130 L N 0.418 121.717 121.223 0.125 0.000 2.056 130 L HA -0.055 4.440 4.340 0.259 0.000 0.207 130 L C 2.428 179.330 176.870 0.054 0.000 1.078 130 L CA 1.873 56.749 54.840 0.061 0.000 0.749 130 L CB -1.333 40.734 42.059 0.014 0.000 0.901 130 L HN 0.050 nan 8.230 nan 0.000 0.433 131 A N 0.276 123.123 122.820 0.045 0.000 1.873 131 A HA -0.283 4.192 4.320 0.259 0.000 0.218 131 A C 2.005 179.631 177.584 0.069 0.000 1.193 131 A CA 1.919 53.986 52.037 0.050 0.000 0.629 131 A CB -1.030 17.984 19.000 0.024 0.000 0.826 131 A HN 0.727 nan 8.150 nan 0.000 0.447 132 E N -0.608 119.638 120.200 0.078 0.000 2.520 132 E HA -0.078 4.428 4.350 0.259 0.000 0.201 132 E C 0.958 177.597 176.600 0.065 0.000 1.122 132 E CA 1.074 57.519 56.400 0.076 0.000 0.896 132 E CB -0.052 29.705 29.700 0.094 0.000 0.891 132 E HN 0.627 nan 8.360 nan 0.000 0.533 133 E N 0.107 120.347 120.200 0.066 0.000 2.526 133 E HA 0.205 4.711 4.350 0.259 0.000 0.208 133 E C 0.135 176.776 176.600 0.068 0.000 0.997 133 E CA 0.056 56.487 56.400 0.050 0.000 0.961 133 E CB 0.567 30.288 29.700 0.035 0.000 1.030 133 E HN 0.308 nan 8.360 nan 0.000 0.483 134 L N 0.498 121.793 121.223 0.120 0.000 3.096 134 L HA 0.587 5.083 4.340 0.259 0.000 0.272 134 L C -0.012 177.118 176.870 0.433 0.000 1.311 134 L CA -0.037 54.968 54.840 0.276 0.000 0.943 134 L CB 1.004 43.199 42.059 0.228 0.000 1.348 134 L HN -0.043 nan 8.230 nan 0.000 0.562 135 T N -0.130 114.580 114.554 0.261 0.000 4.391 135 T HA 0.443 4.948 4.350 0.259 0.000 0.384 135 T C -0.244 174.475 174.700 0.032 0.000 1.000 135 T CA -0.166 61.997 62.100 0.105 0.000 1.038 135 T CB 0.457 69.356 68.868 0.053 0.000 1.175 135 T HN 0.167 nan 8.240 nan 0.000 0.466 136 I N 1.710 122.263 120.570 -0.027 0.000 4.481 136 I HA 0.387 4.712 4.170 0.259 0.000 0.353 136 I C 1.800 177.832 176.117 -0.142 0.000 1.296 136 I CA 0.476 61.732 61.300 -0.073 0.000 1.228 136 I CB 0.302 38.143 38.000 -0.265 0.000 1.725 136 I HN 0.667 nan 8.210 nan 0.000 0.608 137 A N 0.609 123.356 122.820 -0.122 0.000 2.066 137 A HA -0.106 4.369 4.320 0.259 0.000 0.218 137 A C 2.184 179.671 177.584 -0.161 0.000 1.157 137 A CA 1.353 53.300 52.037 -0.151 0.000 0.670 137 A CB -0.298 18.637 19.000 -0.108 0.000 0.804 137 A HN 0.262 nan 8.150 nan 0.000 0.453 138 K N -0.973 119.340 120.400 -0.145 0.000 2.057 138 K HA -0.088 4.387 4.320 0.259 0.000 0.207 138 K C 1.550 177.713 176.600 -0.730 0.000 1.049 138 K CA 1.450 57.562 56.287 -0.292 0.000 0.931 138 K CB -1.052 31.328 32.500 -0.200 0.000 0.714 138 K HN 0.706 nan 8.250 nan 0.000 0.440 139 F N 2.014 121.464 119.950 -0.834 0.000 2.346 139 F HA -0.263 4.418 4.527 0.256 0.000 0.301 139 F C 3.237 178.786 175.800 -0.418 0.000 1.070 139 F CA 1.540 59.053 58.000 -0.813 0.000 1.407 139 F CB -0.742 38.143 39.000 -0.192 0.000 1.072 139 F HN 0.323 nan 8.300 nan 0.000 0.543 140 Q N 0.126 119.805 119.800 -0.200 0.000 2.135 140 Q HA -0.246 4.249 4.340 0.259 0.000 0.204 140 Q C 1.624 177.639 176.000 0.026 0.000 0.981 140 Q CA 2.066 57.811 55.803 -0.097 0.000 0.856 140 Q CB -0.959 27.701 28.738 -0.129 0.000 0.902 140 Q HN 0.399 nan 8.270 nan 0.000 0.425 141 N N -1.145 117.575 118.700 0.033 0.000 2.280 141 N HA 0.165 5.060 4.740 0.259 0.000 0.192 141 N C 0.790 176.490 175.510 0.316 0.000 1.109 141 N CA -0.064 53.076 53.050 0.149 0.000 0.855 141 N CB 0.092 38.659 38.487 0.134 0.000 0.974 141 N HN 0.449 nan 8.380 nan 0.000 0.482 142 F N 0.582 120.567 119.950 0.059 0.000 2.098 142 F HA -0.029 4.652 4.527 0.257 0.000 0.294 142 F C 2.304 178.125 175.800 0.035 0.000 1.107 142 F CA 0.424 58.447 58.000 0.037 0.000 1.234 142 F CB -0.976 38.021 39.000 -0.005 0.000 1.002 142 F HN -0.177 nan 8.300 nan 0.000 0.472 143 V N 1.787 121.859 119.914 0.263 0.000 2.252 143 V HA -0.249 4.027 4.120 0.259 0.000 0.249 143 V C -0.251 175.904 176.094 0.100 0.000 1.056 143 V CA 2.442 64.824 62.300 0.136 0.000 1.022 143 V CB -2.066 29.827 31.823 0.117 0.000 0.641 143 V HN 0.167 nan 8.190 nan 0.000 0.445 144 P HA -0.046 nan 4.420 nan 0.000 0.222 144 P C 1.482 178.839 177.300 0.095 0.000 1.153 144 P CA 1.821 64.976 63.100 0.092 0.000 0.798 144 P CB 0.013 31.761 31.700 0.080 0.000 0.796 145 A N -0.187 122.689 122.820 0.093 0.000 1.968 145 A HA -0.070 4.405 4.320 0.259 0.000 0.217 145 A C 2.247 179.865 177.584 0.058 0.000 1.169 145 A CA 0.940 53.020 52.037 0.073 0.000 0.638 145 A CB -1.402 17.626 19.000 0.047 0.000 0.812 145 A HN 0.101 nan 8.150 nan 0.000 0.446 146 I N -0.590 119.993 120.570 0.021 0.000 2.163 146 I HA -0.279 4.046 4.170 0.259 0.000 0.240 146 I C 2.771 178.892 176.117 0.006 0.000 1.081 146 I CA 1.273 62.558 61.300 -0.024 0.000 1.353 146 I CB -0.422 37.532 38.000 -0.077 0.000 1.054 146 I HN 0.370 nan 8.210 nan 0.000 0.407 147 Q N -0.119 119.704 119.800 0.038 0.000 2.077 147 Q HA -0.330 4.166 4.340 0.259 0.000 0.206 147 Q C 2.243 178.285 176.000 0.070 0.000 0.989 147 Q CA 2.372 58.206 55.803 0.053 0.000 0.853 147 Q CB -0.522 28.257 28.738 0.068 0.000 0.907 147 Q HN 0.580 nan 8.270 nan 0.000 0.418 148 H N 0.749 119.826 119.070 0.011 0.000 2.319 148 H HA -0.141 4.570 4.556 0.258 0.000 0.297 148 H C 1.935 177.264 175.328 0.003 0.000 1.097 148 H CA 1.891 57.947 56.048 0.012 0.000 1.285 148 H CB 0.221 29.992 29.762 0.016 0.000 1.368 148 H HN 0.154 nan 8.280 nan 0.000 0.495 149 E N -0.152 120.049 120.200 0.002 0.000 2.072 149 E HA -0.097 4.408 4.350 0.259 0.000 0.191 149 E C 2.628 179.179 176.600 -0.082 0.000 0.985 149 E CA 1.014 57.380 56.400 -0.057 0.000 0.801 149 E CB -0.308 29.385 29.700 -0.013 0.000 0.750 149 E HN 0.379 nan 8.360 nan 0.000 0.452 150 V N 1.589 121.456 119.914 -0.077 0.000 2.295 150 V HA -0.266 4.010 4.120 0.259 0.000 0.246 150 V C 2.415 178.462 176.094 -0.078 0.000 1.049 150 V CA 1.898 64.141 62.300 -0.095 0.000 1.024 150 V CB -0.478 31.302 31.823 -0.071 0.000 0.648 150 V HN 0.197 nan 8.190 nan 0.000 0.447 151 R N 0.064 120.526 120.500 -0.064 0.000 2.081 151 R HA -0.191 4.304 4.340 0.259 0.000 0.235 151 R C 2.439 178.671 176.300 -0.114 0.000 1.131 151 R CA 1.643 57.710 56.100 -0.055 0.000 0.960 151 R CB -0.390 29.894 30.300 -0.027 0.000 0.856 151 R HN 0.466 nan 8.270 nan 0.000 0.436 152 K N 0.326 120.610 120.400 -0.193 0.000 2.057 152 K HA -0.178 4.298 4.320 0.259 0.000 0.207 152 K C 1.875 178.377 176.600 -0.163 0.000 1.049 152 K CA 1.339 57.504 56.287 -0.204 0.000 0.931 152 K CB -0.128 32.200 32.500 -0.287 0.000 0.714 152 K HN 0.065 nan 8.250 nan 0.000 0.440 153 F N 1.304 121.083 119.950 -0.285 0.000 2.084 153 F HA -0.152 4.532 4.527 0.261 0.000 0.296 153 F C 2.081 177.562 175.800 -0.531 0.000 1.111 153 F CA 1.610 59.391 58.000 -0.365 0.000 1.224 153 F CB -0.130 38.634 39.000 -0.394 0.000 0.991 153 F HN -0.046 nan 8.300 nan 0.000 0.471 154 M N 0.370 119.719 119.600 -0.418 0.000 2.106 154 M HA -0.250 4.385 4.480 0.259 0.000 0.259 154 M C 2.400 178.553 176.300 -0.245 0.000 1.068 154 M CA 1.912 56.869 55.300 -0.572 0.000 1.100 154 M CB -0.912 31.577 32.600 -0.186 0.000 1.351 154 M HN 0.323 nan 8.290 nan 0.000 0.404 155 A N -0.142 122.588 122.820 -0.149 0.000 2.019 155 A HA -0.163 4.312 4.320 0.259 0.000 0.219 155 A C 1.899 179.406 177.584 -0.127 0.000 1.164 155 A CA 1.773 53.763 52.037 -0.078 0.000 0.644 155 A CB -0.505 18.456 19.000 -0.065 0.000 0.805 155 A HN 0.578 nan 8.150 nan 0.000 0.449 156 E N -1.385 118.660 120.200 -0.258 0.000 2.431 156 E HA 0.061 4.567 4.350 0.259 0.000 0.200 156 E C 0.973 177.392 176.600 -0.301 0.000 0.995 156 E CA 0.168 56.417 56.400 -0.251 0.000 0.915 156 E CB 0.228 29.763 29.700 -0.274 0.000 0.930 156 E HN 0.534 nan 8.360 nan 0.000 0.496 157 N N -0.856 117.562 118.700 -0.469 0.000 2.297 157 N HA 0.016 4.911 4.740 0.259 0.000 0.208 157 N C -0.299 175.200 175.510 -0.018 0.000 1.176 157 N CA 0.273 53.082 53.050 -0.402 0.000 0.882 157 N CB 0.657 38.572 38.487 -0.952 0.000 1.134 157 N HN 0.123 nan 8.380 nan 0.000 0.489 158 W N 1.997 123.072 121.300 -0.376 0.000 1.788 158 W HA 0.424 5.239 4.660 0.258 0.000 0.318 158 W C 1.306 177.753 176.519 -0.121 0.000 0.785 158 W CA -1.136 55.863 57.345 -0.576 0.000 2.625 158 W CB -0.675 28.102 29.460 -1.137 0.000 2.210 158 W HN 0.015 nan 8.180 nan 0.000 0.591 159 K N -0.071 120.447 120.400 0.196 0.000 2.116 159 K HA 0.095 4.570 4.320 0.259 0.000 0.203 159 K C 1.089 177.823 176.600 0.223 0.000 1.052 159 K CA 1.597 57.983 56.287 0.166 0.000 0.952 159 K CB -0.686 31.864 32.500 0.084 0.000 0.729 159 K HN 0.307 nan 8.250 nan 0.000 0.446 160 E N 2.614 122.993 120.200 0.298 0.000 2.435 160 E HA 0.087 4.592 4.350 0.259 0.000 0.256 160 E C 1.002 177.760 176.600 0.263 0.000 1.245 160 E CA 0.306 56.846 56.400 0.234 0.000 0.989 160 E CB -0.063 29.743 29.700 0.177 0.000 0.983 160 E HN 0.672 nan 8.360 nan 0.000 0.480 161 D N -0.752 119.721 120.400 0.123 0.000 2.117 161 D HA -0.073 4.722 4.640 0.259 0.000 0.198 161 D C 0.551 176.880 176.300 0.048 0.000 0.982 161 D CA 1.640 55.686 54.000 0.077 0.000 0.828 161 D CB 0.038 40.846 40.800 0.012 0.000 0.967 161 D HN 0.761 nan 8.370 nan 0.000 0.464 162 E N -1.753 118.385 120.200 -0.104 0.000 2.372 162 E HA 0.654 5.159 4.350 0.259 0.000 0.279 162 E C -0.703 175.491 176.600 -0.676 0.000 0.946 162 E CA -1.214 54.920 56.400 -0.443 0.000 0.769 162 E CB 2.039 31.570 29.700 -0.281 0.000 1.230 162 E HN 0.144 nan 8.360 nan 0.000 0.442 163 G N 0.215 108.216 108.800 -1.331 0.000 2.623 163 G HA2 0.471 4.586 3.960 0.259 0.000 0.290 163 G HA3 0.471 4.586 3.960 0.259 0.000 0.290 163 G C -1.531 173.031 174.900 -0.563 0.000 1.437 163 G CA -0.748 43.889 45.100 -0.773 0.000 0.798 163 G HN 0.403 nan 8.290 nan 0.000 0.488 164 V N 1.377 121.176 119.914 -0.192 0.000 2.350 164 V HA 0.559 4.834 4.120 0.259 0.000 0.276 164 V C 0.404 176.513 176.094 0.025 0.000 1.028 164 V CA -0.453 61.797 62.300 -0.083 0.000 0.860 164 V CB 0.578 32.362 31.823 -0.065 0.000 0.990 164 V HN 0.729 nan 8.190 nan 0.000 0.453 165 I N 1.716 122.311 120.570 0.042 0.000 2.797 165 I HA 0.635 4.960 4.170 0.259 0.000 0.307 165 I C -0.295 175.841 176.117 0.032 0.000 1.033 165 I CA -0.909 60.439 61.300 0.079 0.000 1.071 165 I CB 2.065 40.127 38.000 0.102 0.000 1.255 165 I HN 0.506 nan 8.210 nan 0.000 0.445 166 N N 3.046 121.775 118.700 0.048 0.000 2.420 166 N HA 0.216 5.111 4.740 0.259 0.000 0.249 166 N C 0.546 176.058 175.510 0.003 0.000 1.033 166 N CA -0.599 52.454 53.050 0.006 0.000 0.944 166 N CB 1.190 39.679 38.487 0.004 0.000 1.113 166 N HN 0.773 nan 8.380 nan 0.000 0.502 167 L N 4.709 125.897 121.223 -0.059 0.000 2.141 167 L HA 0.041 4.536 4.340 0.259 0.000 0.209 167 L C 1.525 178.327 176.870 -0.114 0.000 1.094 167 L CA 1.360 56.145 54.840 -0.093 0.000 0.763 167 L CB -0.392 41.554 42.059 -0.187 0.000 0.908 167 L HN 0.693 nan 8.230 nan 0.000 0.437 168 L N -0.630 120.509 121.223 -0.140 0.000 2.072 168 L HA -0.122 4.374 4.340 0.259 0.000 0.205 168 L C 2.325 179.132 176.870 -0.105 0.000 1.079 168 L CA 1.608 56.347 54.840 -0.168 0.000 0.752 168 L CB -0.555 41.381 42.059 -0.204 0.000 0.906 168 L HN 0.329 nan 8.230 nan 0.000 0.436 169 E N -0.391 119.778 120.200 -0.051 0.000 2.058 169 E HA -0.232 4.274 4.350 0.259 0.000 0.194 169 E C 1.667 178.262 176.600 -0.008 0.000 0.997 169 E CA 1.554 57.948 56.400 -0.010 0.000 0.801 169 E CB -0.101 29.616 29.700 0.028 0.000 0.746 169 E HN 0.557 nan 8.360 nan 0.000 0.450 170 D N -0.125 120.293 120.400 0.031 0.000 2.183 170 D HA -0.090 4.705 4.640 0.259 0.000 0.203 170 D C 1.910 178.053 176.300 -0.261 0.000 0.969 170 D CA 0.564 54.569 54.000 0.009 0.000 0.842 170 D CB -0.424 40.581 40.800 0.341 0.000 0.957 170 D HN 0.195 nan 8.370 nan 0.000 0.484 171 C N 0.785 119.980 119.300 -0.176 0.000 2.429 171 C HA -0.013 4.602 4.460 0.259 0.000 0.277 171 C C 2.817 177.666 174.990 -0.234 0.000 1.262 171 C CA 0.945 59.827 59.018 -0.227 0.000 1.733 171 C CB -1.191 26.439 27.740 -0.183 0.000 2.010 171 C HN 0.458 nan 8.230 nan 0.000 0.483 172 G N 0.753 109.448 108.800 -0.176 0.000 2.529 172 G HA2 -0.221 3.894 3.960 0.259 0.000 0.219 172 G HA3 -0.221 3.894 3.960 0.259 0.000 0.219 172 G C 1.889 176.692 174.900 -0.161 0.000 1.177 172 G CA 1.415 46.435 45.100 -0.134 0.000 0.773 172 G HN 0.636 nan 8.290 nan 0.000 0.573 173 A N 0.288 122.987 122.820 -0.201 0.000 1.902 173 A HA 0.032 4.508 4.320 0.259 0.000 0.217 173 A C 2.512 179.868 177.584 -0.380 0.000 1.181 173 A CA 1.937 53.844 52.037 -0.217 0.000 0.623 173 A CB -0.356 18.603 19.000 -0.069 0.000 0.818 173 A HN 0.408 nan 8.150 nan 0.000 0.443 174 M N -0.612 118.613 119.600 -0.626 0.000 2.117 174 M HA -0.111 4.524 4.480 0.259 0.000 0.262 174 M C 2.002 178.128 176.300 -0.289 0.000 1.065 174 M CA 1.221 56.204 55.300 -0.529 0.000 1.114 174 M CB -0.449 31.798 32.600 -0.589 0.000 1.361 174 M HN 0.323 nan 8.290 nan 0.000 0.408 175 I N 0.051 120.477 120.570 -0.239 0.000 2.179 175 I HA -0.265 4.060 4.170 0.259 0.000 0.242 175 I C 2.490 178.521 176.117 -0.142 0.000 1.088 175 I CA 1.508 62.708 61.300 -0.166 0.000 1.357 175 I CB -1.002 36.916 38.000 -0.138 0.000 1.051 175 I HN 0.268 nan 8.210 nan 0.000 0.409 176 I N 1.762 122.250 120.570 -0.137 0.000 2.163 176 I HA -0.309 4.016 4.170 0.259 0.000 0.243 176 I C 2.218 178.273 176.117 -0.103 0.000 1.085 176 I CA 1.665 62.890 61.300 -0.125 0.000 1.347 176 I CB -0.537 37.414 38.000 -0.082 0.000 1.044 176 I HN 0.215 nan 8.210 nan 0.000 0.408 177 N N 0.219 118.867 118.700 -0.087 0.000 2.043 177 N HA -0.203 4.692 4.740 0.259 0.000 0.193 177 N C 1.953 177.420 175.510 -0.073 0.000 1.037 177 N CA 2.398 55.417 53.050 -0.052 0.000 0.851 177 N CB -1.219 37.245 38.487 -0.037 0.000 1.027 177 N HN 0.610 nan 8.380 nan 0.000 0.422 178 T N -1.158 113.329 114.554 -0.110 0.000 2.708 178 T HA 0.012 4.518 4.350 0.259 0.000 0.266 178 T C 2.045 176.662 174.700 -0.138 0.000 1.037 178 T CA 1.520 63.551 62.100 -0.115 0.000 1.146 178 T CB -0.621 68.165 68.868 -0.136 0.000 0.865 178 T HN 0.211 nan 8.240 nan 0.000 0.435 179 A N 0.844 123.583 122.820 -0.135 0.000 1.877 179 A HA -0.034 4.442 4.320 0.259 0.000 0.216 179 A C 2.820 180.165 177.584 -0.398 0.000 1.186 179 A CA 1.515 53.439 52.037 -0.188 0.000 0.620 179 A CB -1.517 17.393 19.000 -0.150 0.000 0.822 179 A HN 0.712 nan 8.150 nan 0.000 0.443 180 C N -1.227 117.878 119.300 -0.324 0.000 2.401 180 C HA -0.144 4.471 4.460 0.259 0.000 0.276 180 C C 2.863 177.722 174.990 -0.217 0.000 1.233 180 C CA 1.599 60.435 59.018 -0.303 0.000 1.753 180 C CB -1.157 26.609 27.740 0.044 0.000 2.029 180 C HN 0.775 nan 8.230 nan 0.000 0.478 181 Q N -0.423 119.298 119.800 -0.132 0.000 2.230 181 Q HA -0.074 4.421 4.340 0.259 0.000 0.202 181 Q C 1.987 177.904 176.000 -0.138 0.000 0.963 181 Q CA 1.672 57.436 55.803 -0.065 0.000 0.866 181 Q CB -0.446 28.288 28.738 -0.007 0.000 0.931 181 Q HN 0.704 nan 8.270 nan 0.000 0.452 182 C N -0.800 118.314 119.300 -0.309 0.000 2.464 182 C HA 0.132 4.748 4.460 0.259 0.000 0.278 182 C C 1.967 176.696 174.990 -0.434 0.000 1.375 182 C CA 0.367 59.061 59.018 -0.541 0.000 1.761 182 C CB -0.524 26.523 27.740 -1.155 0.000 1.944 182 C HN 0.505 nan 8.230 nan 0.000 0.509 183 L N -2.063 118.854 121.223 -0.510 0.000 2.701 183 L HA 0.338 4.834 4.340 0.259 0.000 0.238 183 L C -0.401 176.331 176.870 -0.230 0.000 1.106 183 L CA 0.239 54.778 54.840 -0.502 0.000 0.898 183 L CB 0.188 41.749 42.059 -0.829 0.000 1.188 183 L HN 0.127 nan 8.230 nan 0.000 0.508 184 F N -0.193 119.747 119.950 -0.016 0.000 2.577 184 F HA 0.643 5.324 4.527 0.257 0.000 0.318 184 F C 0.923 176.736 175.800 0.021 0.000 1.065 184 F CA -1.765 56.245 58.000 0.017 0.000 0.929 184 F CB 0.792 39.819 39.000 0.044 0.000 1.237 184 F HN -0.228 nan 8.300 nan 0.000 0.468 185 G N 0.293 109.236 108.800 0.237 0.000 2.572 185 G HA2 0.168 4.283 3.960 0.259 0.000 0.261 185 G HA3 0.168 4.283 3.960 0.259 0.000 0.261 185 G C 0.703 175.671 174.900 0.113 0.000 1.197 185 G CA -0.279 44.897 45.100 0.126 0.000 0.870 185 G HN 0.806 nan 8.290 nan 0.000 0.548 186 E N -0.235 120.011 120.200 0.076 0.000 2.130 186 E HA -0.229 4.276 4.350 0.259 0.000 0.196 186 E C 2.075 178.705 176.600 0.050 0.000 0.998 186 E CA 1.740 58.178 56.400 0.063 0.000 0.806 186 E CB 0.152 29.878 29.700 0.043 0.000 0.738 186 E HN 0.681 nan 8.360 nan 0.000 0.459 187 D N 0.604 121.023 120.400 0.032 0.000 2.123 187 D HA -0.186 4.609 4.640 0.259 0.000 0.200 187 D C 2.121 178.416 176.300 -0.009 0.000 0.976 187 D CA 0.615 54.620 54.000 0.010 0.000 0.831 187 D CB -0.586 40.214 40.800 -0.001 0.000 0.974 187 D HN 0.246 nan 8.370 nan 0.000 0.469 188 L N 0.875 122.083 121.223 -0.025 0.000 2.056 188 L HA 0.022 4.517 4.340 0.259 0.000 0.207 188 L C 2.185 179.028 176.870 -0.044 0.000 1.078 188 L CA 1.440 56.220 54.840 -0.099 0.000 0.749 188 L CB -0.879 41.041 42.059 -0.232 0.000 0.901 188 L HN -0.141 nan 8.230 nan 0.000 0.433 189 R N -0.246 120.290 120.500 0.060 0.000 2.189 189 R HA -0.126 4.370 4.340 0.259 0.000 0.223 189 R C 2.259 178.606 176.300 0.080 0.000 1.092 189 R CA 1.098 57.270 56.100 0.119 0.000 0.989 189 R CB -0.241 30.156 30.300 0.162 0.000 0.876 189 R HN 0.440 nan 8.270 nan 0.000 0.457 190 K N 0.648 121.077 120.400 0.049 0.000 2.076 190 K HA -0.117 4.358 4.320 0.259 0.000 0.204 190 K C 2.055 178.675 176.600 0.034 0.000 1.051 190 K CA 0.978 57.289 56.287 0.041 0.000 0.949 190 K CB 0.162 32.678 32.500 0.028 0.000 0.726 190 K HN -0.109 nan 8.250 nan 0.000 0.443 191 R N 0.442 120.949 120.500 0.011 0.000 2.127 191 R HA 0.041 4.536 4.340 0.259 0.000 0.217 191 R C 0.075 176.383 176.300 0.013 0.000 1.074 191 R CA 0.683 56.784 56.100 0.002 0.000 0.991 191 R CB 0.002 30.282 30.300 -0.033 0.000 0.895 191 R HN 0.116 nan 8.270 nan 0.000 0.450 192 L N 2.512 123.727 121.223 -0.015 0.000 2.433 192 L HA 0.364 4.859 4.340 0.259 0.000 0.256 192 L C -1.000 175.919 176.870 0.081 0.000 1.063 192 L CA -0.735 54.081 54.840 -0.041 0.000 0.922 192 L CB 0.494 42.399 42.059 -0.257 0.000 1.238 192 L HN 0.317 nan 8.230 nan 0.000 0.466 193 N N 2.344 121.138 118.700 0.157 0.000 2.371 193 N HA 0.072 4.968 4.740 0.259 0.000 0.243 193 N C 0.952 176.603 175.510 0.235 0.000 1.287 193 N CA 0.259 53.415 53.050 0.178 0.000 0.911 193 N CB 1.091 39.664 38.487 0.144 0.000 1.142 193 N HN 0.536 nan 8.380 nan 0.000 0.451 194 A N 1.510 124.458 122.820 0.214 0.000 1.908 194 A HA -0.248 4.228 4.320 0.259 0.000 0.218 194 A C 2.367 180.075 177.584 0.206 0.000 1.181 194 A CA 1.738 53.903 52.037 0.212 0.000 0.627 194 A CB -0.709 18.368 19.000 0.128 0.000 0.818 194 A HN 0.860 nan 8.150 nan 0.000 0.445 195 R N -0.899 119.707 120.500 0.177 0.000 2.066 195 R HA -0.152 4.343 4.340 0.259 0.000 0.232 195 R C 2.146 178.578 176.300 0.219 0.000 1.131 195 R CA 2.164 58.360 56.100 0.160 0.000 0.955 195 R CB -0.869 29.505 30.300 0.123 0.000 0.851 195 R HN 0.817 nan 8.270 nan 0.000 0.432 196 H N -1.309 117.827 119.070 0.111 0.000 2.319 196 H HA -0.173 4.539 4.556 0.260 0.000 0.299 196 H C 1.871 177.287 175.328 0.145 0.000 1.092 196 H CA 1.741 57.843 56.048 0.090 0.000 1.302 196 H CB -0.207 29.583 29.762 0.046 0.000 1.373 196 H HN 0.320 nan 8.280 nan 0.000 0.497 197 F N 0.822 120.794 119.950 0.036 0.000 2.091 197 F HA -0.322 4.360 4.527 0.259 0.000 0.299 197 F C 2.756 178.582 175.800 0.043 0.000 1.103 197 F CA 1.022 59.020 58.000 -0.003 0.000 1.228 197 F CB -0.199 38.835 39.000 0.057 0.000 0.984 197 F HN 0.317 nan 8.300 nan 0.000 0.477 198 A N -0.329 122.667 122.820 0.293 0.000 1.877 198 A HA -0.268 4.207 4.320 0.259 0.000 0.216 198 A C 1.941 179.618 177.584 0.155 0.000 1.186 198 A CA 1.826 53.959 52.037 0.161 0.000 0.620 198 A CB -0.919 18.137 19.000 0.094 0.000 0.822 198 A HN 0.539 nan 8.150 nan 0.000 0.443 199 Q N -0.340 119.560 119.800 0.167 0.000 2.077 199 Q HA -0.166 4.329 4.340 0.259 0.000 0.206 199 Q C 2.102 178.188 176.000 0.144 0.000 0.989 199 Q CA 1.774 57.663 55.803 0.143 0.000 0.853 199 Q CB -0.411 28.422 28.738 0.160 0.000 0.907 199 Q HN 0.695 nan 8.270 nan 0.000 0.418 200 L N 0.129 121.450 121.223 0.162 0.000 2.012 200 L HA -0.233 4.263 4.340 0.259 0.000 0.210 200 L C 2.348 179.329 176.870 0.185 0.000 1.073 200 L CA 1.016 55.937 54.840 0.135 0.000 0.748 200 L CB -0.534 41.551 42.059 0.043 0.000 0.891 200 L HN 0.284 nan 8.230 nan 0.000 0.431 201 L N -0.855 120.518 121.223 0.250 0.000 1.989 201 L HA -0.265 4.231 4.340 0.259 0.000 0.211 201 L C 2.878 179.823 176.870 0.125 0.000 1.071 201 L CA 1.682 56.663 54.840 0.236 0.000 0.749 201 L CB -0.642 41.513 42.059 0.161 0.000 0.890 201 L HN 0.273 nan 8.230 nan 0.000 0.431 202 S N -0.296 115.445 115.700 0.067 0.000 2.382 202 S HA -0.244 4.381 4.470 0.259 0.000 0.228 202 S C 2.072 176.696 174.600 0.041 0.000 1.027 202 S CA 1.583 59.788 58.200 0.009 0.000 0.991 202 S CB -0.116 63.088 63.200 0.008 0.000 0.823 202 S HN 0.309 nan 8.310 nan 0.000 0.469 203 K N -0.145 120.300 120.400 0.076 0.000 2.148 203 K HA 0.026 4.502 4.320 0.259 0.000 0.204 203 K C 2.156 178.812 176.600 0.094 0.000 1.050 203 K CA 1.220 57.551 56.287 0.073 0.000 0.942 203 K CB -0.136 32.409 32.500 0.075 0.000 0.724 203 K HN 0.433 nan 8.250 nan 0.000 0.446 204 M N -0.050 119.644 119.600 0.156 0.000 2.160 204 M HA -0.110 4.526 4.480 0.259 0.000 0.264 204 M C 1.984 178.432 176.300 0.247 0.000 1.073 204 M CA 1.424 56.838 55.300 0.190 0.000 1.142 204 M CB -0.111 32.649 32.600 0.266 0.000 1.358 204 M HN 0.133 nan 8.290 nan 0.000 0.422 205 E N 0.447 120.849 120.200 0.337 0.000 2.049 205 E HA -0.221 4.284 4.350 0.259 0.000 0.198 205 E C 1.894 178.542 176.600 0.080 0.000 1.007 205 E CA 2.128 58.657 56.400 0.214 0.000 0.809 205 E CB 0.002 29.621 29.700 -0.135 0.000 0.749 205 E HN 0.468 nan 8.360 nan 0.000 0.450 206 S N -0.941 114.777 115.700 0.030 0.000 2.561 206 S HA 0.043 4.669 4.470 0.259 0.000 0.225 206 S C 1.769 176.381 174.600 0.020 0.000 0.977 206 S CA 0.703 58.907 58.200 0.007 0.000 0.926 206 S CB 0.242 63.437 63.200 -0.007 0.000 0.769 206 S HN 0.030 nan 8.310 nan 0.000 0.533 207 S N 1.127 116.848 115.700 0.034 0.000 2.461 207 S HA 0.296 4.921 4.470 0.259 0.000 0.228 207 S C 0.674 175.275 174.600 0.002 0.000 1.005 207 S CA 0.135 58.345 58.200 0.017 0.000 0.942 207 S CB -0.347 62.863 63.200 0.017 0.000 0.776 207 S HN 0.508 nan 8.310 nan 0.000 0.514 208 L N 1.652 122.881 121.223 0.011 0.000 2.395 208 L HA 0.394 4.889 4.340 0.259 0.000 0.269 208 L C -0.318 176.542 176.870 -0.015 0.000 1.133 208 L CA 0.031 54.862 54.840 -0.014 0.000 0.812 208 L CB 0.642 42.701 42.059 0.001 0.000 1.125 208 L HN 0.130 nan 8.230 nan 0.000 0.452 209 I N 3.488 124.034 120.570 -0.040 0.000 2.466 209 I HA 0.201 4.526 4.170 0.259 0.000 0.279 209 I C -1.721 174.370 176.117 -0.043 0.000 1.033 209 I CA -1.467 59.813 61.300 -0.033 0.000 1.123 209 I CB 1.846 39.814 38.000 -0.053 0.000 1.237 209 I HN 0.374 nan 8.210 nan 0.000 0.460 210 P HA -0.144 nan 4.420 nan 0.000 0.222 210 P C 1.582 178.901 177.300 0.031 0.000 1.147 210 P CA 0.801 63.898 63.100 -0.004 0.000 0.790 210 P CB 0.327 32.072 31.700 0.074 0.000 0.780 211 A N 0.442 123.298 122.820 0.060 0.000 1.986 211 A HA -0.187 4.288 4.320 0.259 0.000 0.220 211 A C 2.248 179.831 177.584 -0.003 0.000 1.171 211 A CA 2.055 54.147 52.037 0.092 0.000 0.640 211 A CB -1.507 17.499 19.000 0.009 0.000 0.811 211 A HN 0.233 nan 8.150 nan 0.000 0.451 212 A N -0.815 121.931 122.820 -0.124 0.000 2.168 212 A HA 0.166 4.641 4.320 0.259 0.000 0.215 212 A C 1.988 179.434 177.584 -0.229 0.000 1.152 212 A CA 1.280 53.190 52.037 -0.213 0.000 0.716 212 A CB -0.549 18.324 19.000 -0.212 0.000 0.794 212 A HN 0.358 nan 8.150 nan 0.000 0.465 213 V N -1.568 118.164 119.914 -0.302 0.000 2.626 213 V HA -0.166 4.110 4.120 0.259 0.000 0.252 213 V C 1.888 177.670 176.094 -0.521 0.000 1.067 213 V CA 1.728 63.733 62.300 -0.493 0.000 1.081 213 V CB -0.821 30.556 31.823 -0.743 0.000 0.686 213 V HN 0.633 nan 8.190 nan 0.000 0.468 214 F N -1.359 118.505 119.950 -0.145 0.000 2.653 214 F HA 0.353 5.050 4.527 0.283 0.000 0.288 214 F C 1.170 176.896 175.800 -0.123 0.000 1.121 214 F CA 0.300 58.224 58.000 -0.127 0.000 1.384 214 F CB 0.072 38.992 39.000 -0.133 0.000 1.115 214 F HN 0.028 nan 8.300 nan 0.000 0.599 215 M N 2.337 121.919 119.600 -0.030 0.000 2.386 215 M HA 0.297 4.932 4.480 0.259 0.000 0.245 215 M C -2.068 173.995 176.300 -0.396 0.000 0.982 215 M CA -1.452 53.734 55.300 -0.191 0.000 0.860 215 M CB 0.917 33.316 32.600 -0.335 0.000 1.371 215 M HN -0.258 nan 8.290 nan 0.000 0.425 216 P HA -0.183 nan 4.420 nan 0.000 0.223 216 P C 1.260 178.500 177.300 -0.101 0.000 1.144 216 P CA 1.534 64.556 63.100 -0.130 0.000 0.783 216 P CB -0.332 31.349 31.700 -0.031 0.000 0.771 217 W N 0.097 121.383 121.300 -0.023 0.000 2.465 217 W HA -0.054 4.765 4.660 0.265 0.000 0.268 217 W C 1.466 177.982 176.519 -0.005 0.000 1.242 217 W CA 0.020 57.356 57.345 -0.015 0.000 1.248 217 W CB -1.746 27.703 29.460 -0.018 0.000 1.118 217 W HN -0.129 nan 8.180 nan 0.000 0.587 218 L N 1.212 121.916 121.223 -0.866 0.000 2.129 218 L HA -0.243 4.252 4.340 0.259 0.000 0.212 218 L C 2.696 179.423 176.870 -0.238 0.000 1.087 218 L CA 1.308 55.732 54.840 -0.693 0.000 0.757 218 L CB -0.706 40.930 42.059 -0.704 0.000 0.896 218 L HN -0.014 nan 8.230 nan 0.000 0.434 219 L N -0.738 120.384 121.223 -0.170 0.000 2.465 219 L HA -0.120 4.375 4.340 0.259 0.000 0.224 219 L C 2.069 178.934 176.870 -0.007 0.000 1.145 219 L CA 0.641 55.434 54.840 -0.077 0.000 0.834 219 L CB -0.351 41.661 42.059 -0.078 0.000 0.944 219 L HN 0.229 nan 8.230 nan 0.000 0.451 220 R N -0.251 120.276 120.500 0.046 0.000 2.334 220 R HA 0.219 4.715 4.340 0.259 0.000 0.220 220 R C 0.011 176.362 176.300 0.085 0.000 0.917 220 R CA -0.063 56.083 56.100 0.077 0.000 1.073 220 R CB 0.155 30.526 30.300 0.118 0.000 1.056 220 R HN 0.259 nan 8.270 nan 0.000 0.506 221 L N 3.181 124.447 121.223 0.073 0.000 2.292 221 L HA 0.314 4.809 4.340 0.259 0.000 0.284 221 L C -1.899 174.994 176.870 0.039 0.000 1.065 221 L CA -2.216 52.668 54.840 0.074 0.000 0.806 221 L CB 1.051 43.156 42.059 0.076 0.000 1.175 221 L HN -0.178 nan 8.230 nan 0.000 0.431 222 P HA 0.161 nan 4.420 nan 0.000 0.266 222 P C -1.100 176.212 177.300 0.021 0.000 1.215 222 P CA 0.183 63.299 63.100 0.026 0.000 0.763 222 P CB 0.599 32.316 31.700 0.028 0.000 0.806 223 L N 6.309 127.539 121.223 0.011 0.000 2.386 223 L HA 0.356 4.851 4.340 0.259 0.000 0.271 223 L C -1.555 175.318 176.870 0.006 0.000 0.993 223 L CA -2.185 52.658 54.840 0.006 0.000 0.819 223 L CB 2.588 44.644 42.059 -0.006 0.000 1.294 223 L HN 0.088 nan 8.230 nan 0.000 0.414 224 P HA -0.065 nan 4.420 nan 0.000 0.225 224 P C 0.942 178.246 177.300 0.007 0.000 1.156 224 P CA 0.622 63.727 63.100 0.009 0.000 0.787 224 P CB 0.387 32.093 31.700 0.010 0.000 0.802 225 Q N 0.317 120.120 119.800 0.004 0.000 2.045 225 Q HA -0.183 4.313 4.340 0.259 0.000 0.206 225 Q C 2.327 178.326 176.000 -0.001 0.000 0.991 225 Q CA 2.629 58.434 55.803 0.002 0.000 0.851 225 Q CB -1.413 27.323 28.738 -0.004 0.000 0.911 225 Q HN 0.332 nan 8.270 nan 0.000 0.418 226 S N 0.218 115.914 115.700 -0.008 0.000 2.382 226 S HA -0.125 4.501 4.470 0.259 0.000 0.228 226 S C 2.072 176.671 174.600 -0.001 0.000 1.027 226 S CA 0.974 59.168 58.200 -0.011 0.000 0.991 226 S CB -0.556 62.635 63.200 -0.016 0.000 0.823 226 S HN 0.436 nan 8.310 nan 0.000 0.469 227 A N 1.879 124.702 122.820 0.004 0.000 1.968 227 A HA 0.057 4.532 4.320 0.259 0.000 0.217 227 A C 2.299 179.891 177.584 0.014 0.000 1.169 227 A CA 0.965 53.007 52.037 0.009 0.000 0.638 227 A CB -0.494 18.512 19.000 0.010 0.000 0.812 227 A HN 0.442 nan 8.150 nan 0.000 0.446 228 R N -1.216 119.292 120.500 0.015 0.000 2.096 228 R HA -0.147 4.348 4.340 0.259 0.000 0.235 228 R C 2.363 178.679 176.300 0.026 0.000 1.127 228 R CA 1.510 57.623 56.100 0.021 0.000 0.968 228 R CB -0.630 29.683 30.300 0.022 0.000 0.861 228 R HN 0.671 nan 8.270 nan 0.000 0.440 229 C N 0.497 119.808 119.300 0.019 0.000 2.466 229 C HA 0.005 4.621 4.460 0.259 0.000 0.278 229 C C 2.563 177.564 174.990 0.018 0.000 1.288 229 C CA 0.594 59.623 59.018 0.019 0.000 1.722 229 C CB -0.620 27.119 27.740 -0.002 0.000 2.017 229 C HN 0.416 nan 8.230 nan 0.000 0.488 230 R N 0.660 121.168 120.500 0.014 0.000 2.081 230 R HA -0.154 4.341 4.340 0.259 0.000 0.235 230 R C 2.390 178.706 176.300 0.027 0.000 1.131 230 R CA 1.756 57.869 56.100 0.022 0.000 0.960 230 R CB -0.711 29.601 30.300 0.020 0.000 0.856 230 R HN 0.710 nan 8.270 nan 0.000 0.436 231 E N 0.956 121.170 120.200 0.024 0.000 2.085 231 E HA -0.210 4.296 4.350 0.259 0.000 0.194 231 E C 1.917 178.533 176.600 0.028 0.000 0.994 231 E CA 1.309 57.723 56.400 0.025 0.000 0.801 231 E CB -0.000 29.714 29.700 0.023 0.000 0.743 231 E HN 0.363 nan 8.360 nan 0.000 0.453 232 A N 1.465 124.305 122.820 0.034 0.000 1.873 232 A HA -0.154 4.321 4.320 0.259 0.000 0.215 232 A C 2.238 179.838 177.584 0.028 0.000 1.186 232 A CA 1.406 53.466 52.037 0.039 0.000 0.616 232 A CB -0.575 18.462 19.000 0.061 0.000 0.823 232 A HN 0.220 nan 8.150 nan 0.000 0.442 233 R N -0.416 120.105 120.500 0.035 0.000 2.103 233 R HA -0.178 4.318 4.340 0.259 0.000 0.242 233 R C 2.184 178.497 176.300 0.022 0.000 1.142 233 R CA 1.588 57.708 56.100 0.033 0.000 0.960 233 R CB -0.346 29.978 30.300 0.040 0.000 0.858 233 R HN 0.473 nan 8.270 nan 0.000 0.439 234 A N 0.180 123.016 122.820 0.026 0.000 2.016 234 A HA -0.118 4.357 4.320 0.259 0.000 0.217 234 A C 1.923 179.508 177.584 0.002 0.000 1.162 234 A CA 1.027 53.078 52.037 0.023 0.000 0.662 234 A CB -0.327 18.689 19.000 0.028 0.000 0.812 234 A HN 0.498 nan 8.150 nan 0.000 0.450 235 E N -0.219 119.978 120.200 -0.005 0.000 2.106 235 E HA -0.135 4.370 4.350 0.259 0.000 0.192 235 E C 1.887 178.443 176.600 -0.073 0.000 0.984 235 E CA 0.788 57.175 56.400 -0.021 0.000 0.806 235 E CB -0.117 29.583 29.700 -0.000 0.000 0.750 235 E HN 0.633 nan 8.360 nan 0.000 0.458 236 L N 0.636 121.801 121.223 -0.097 0.000 2.005 236 L HA -0.217 4.279 4.340 0.259 0.000 0.207 236 L C 2.821 179.618 176.870 -0.123 0.000 1.072 236 L CA 1.455 56.194 54.840 -0.169 0.000 0.744 236 L CB -0.240 41.726 42.059 -0.155 0.000 0.895 236 L HN 0.222 nan 8.230 nan 0.000 0.433 237 Q N -0.140 119.626 119.800 -0.057 0.000 2.112 237 Q HA -0.315 4.181 4.340 0.259 0.000 0.206 237 Q C 2.250 178.227 176.000 -0.038 0.000 0.987 237 Q CA 2.093 57.877 55.803 -0.031 0.000 0.858 237 Q CB -0.047 28.703 28.738 0.019 0.000 0.905 237 Q HN 0.290 nan 8.270 nan 0.000 0.420 238 K N 0.263 120.642 120.400 -0.035 0.000 2.009 238 K HA -0.194 4.282 4.320 0.259 0.000 0.210 238 K C 2.000 178.569 176.600 -0.051 0.000 1.049 238 K CA 1.696 57.965 56.287 -0.031 0.000 0.929 238 K CB -0.254 32.235 32.500 -0.019 0.000 0.714 238 K HN 0.264 nan 8.250 nan 0.000 0.440 239 I N 1.430 121.952 120.570 -0.079 0.000 2.163 239 I HA -0.321 4.004 4.170 0.259 0.000 0.243 239 I C 2.287 178.333 176.117 -0.118 0.000 1.085 239 I CA 1.211 62.449 61.300 -0.103 0.000 1.347 239 I CB -0.216 37.687 38.000 -0.162 0.000 1.044 239 I HN 0.188 nan 8.210 nan 0.000 0.408 240 L N 0.239 121.380 121.223 -0.136 0.000 2.191 240 L HA -0.129 4.366 4.340 0.259 0.000 0.212 240 L C 2.540 179.360 176.870 -0.083 0.000 1.103 240 L CA 1.264 56.026 54.840 -0.130 0.000 0.769 240 L CB -0.978 41.006 42.059 -0.125 0.000 0.908 240 L HN 0.354 nan 8.230 nan 0.000 0.438 241 G N -0.566 108.199 108.800 -0.059 0.000 2.430 241 G HA2 -0.157 3.959 3.960 0.259 0.000 0.216 241 G HA3 -0.157 3.959 3.960 0.259 0.000 0.216 241 G C 1.423 176.300 174.900 -0.038 0.000 1.146 241 G CA 0.147 45.224 45.100 -0.038 0.000 0.793 241 G HN 0.395 nan 8.290 nan 0.000 0.537 242 E N -0.019 120.155 120.200 -0.044 0.000 2.152 242 E HA 0.007 4.513 4.350 0.259 0.000 0.192 242 E C 2.368 178.942 176.600 -0.042 0.000 0.983 242 E CA 0.291 56.669 56.400 -0.038 0.000 0.818 242 E CB -0.039 29.639 29.700 -0.036 0.000 0.758 242 E HN 0.446 nan 8.360 nan 0.000 0.467 243 I N 0.842 121.376 120.570 -0.059 0.000 2.315 243 I HA -0.242 4.083 4.170 0.259 0.000 0.248 243 I C 2.240 178.327 176.117 -0.050 0.000 1.117 243 I CA 0.994 62.256 61.300 -0.063 0.000 1.404 243 I CB -0.007 37.934 38.000 -0.098 0.000 1.071 243 I HN 0.074 nan 8.210 nan 0.000 0.419 244 I N -0.505 120.035 120.570 -0.049 0.000 2.353 244 I HA -0.203 4.123 4.170 0.259 0.000 0.248 244 I C 2.316 178.416 176.117 -0.029 0.000 1.119 244 I CA 0.827 62.104 61.300 -0.038 0.000 1.417 244 I CB -0.039 37.939 38.000 -0.037 0.000 1.078 244 I HN -0.020 nan 8.210 nan 0.000 0.421 245 V N 0.797 120.695 119.914 -0.026 0.000 2.270 245 V HA -0.253 4.023 4.120 0.259 0.000 0.245 245 V C 2.725 178.808 176.094 -0.019 0.000 1.043 245 V CA 1.827 64.115 62.300 -0.020 0.000 1.014 245 V CB -1.173 30.640 31.823 -0.017 0.000 0.645 245 V HN 0.465 nan 8.190 nan 0.000 0.447 246 A N 0.077 122.885 122.820 -0.021 0.000 1.903 246 A HA -0.335 4.140 4.320 0.259 0.000 0.219 246 A C 2.418 179.992 177.584 -0.017 0.000 1.191 246 A CA 2.521 54.547 52.037 -0.018 0.000 0.638 246 A CB -0.685 18.303 19.000 -0.020 0.000 0.823 246 A HN 0.465 nan 8.150 nan 0.000 0.451 247 R N -0.670 119.817 120.500 -0.021 0.000 2.189 247 R HA -0.069 4.426 4.340 0.259 0.000 0.223 247 R C 1.782 178.072 176.300 -0.017 0.000 1.092 247 R CA 1.346 57.435 56.100 -0.019 0.000 0.989 247 R CB -0.230 30.056 30.300 -0.023 0.000 0.876 247 R HN 0.611 nan 8.270 nan 0.000 0.457 248 E N 1.340 121.529 120.200 -0.017 0.000 2.365 248 E HA -0.011 4.495 4.350 0.259 0.000 0.188 248 E C -0.300 176.292 176.600 -0.013 0.000 1.102 248 E CA 0.302 56.692 56.400 -0.016 0.000 0.927 248 E CB -0.209 29.481 29.700 -0.016 0.000 1.073 248 E HN 0.366 nan 8.360 nan 0.000 0.467 249 K N 0.749 121.142 120.400 -0.011 0.000 2.624 249 K HA 0.479 4.955 4.320 0.259 0.000 0.200 249 K C 0.391 176.987 176.600 -0.008 0.000 1.036 249 K CA 0.086 56.367 56.287 -0.009 0.000 1.029 249 K CB 1.003 33.498 32.500 -0.008 0.000 1.317 249 K HN 0.351 nan 8.250 nan 0.000 0.555 261 L N 0.469 121.768 121.223 0.126 0.000 2.011 261 L HA -0.269 4.226 4.340 0.259 0.000 0.225 261 L C 2.278 179.220 176.870 0.120 0.000 1.084 261 L CA 2.389 57.301 54.840 0.120 0.000 0.791 261 L CB -0.537 41.612 42.059 0.151 0.000 0.898 261 L HN 0.604 nan 8.230 nan 0.000 0.440 262 L N 0.515 121.837 121.223 0.165 0.000 1.990 262 L HA -0.133 4.363 4.340 0.259 0.000 0.213 262 L C 2.372 179.251 176.870 0.015 0.000 1.072 262 L CA 2.421 57.301 54.840 0.067 0.000 0.755 262 L CB -1.392 40.671 42.059 0.008 0.000 0.889 262 L HN 0.279 nan 8.230 nan 0.000 0.432 263 G N -1.566 107.245 108.800 0.017 0.000 2.535 263 G HA2 -0.113 4.002 3.960 0.259 0.000 0.218 263 G HA3 -0.113 4.002 3.960 0.259 0.000 0.218 263 G C 1.387 176.264 174.900 -0.038 0.000 1.122 263 G CA 0.565 45.657 45.100 -0.013 0.000 0.769 263 G HN 0.660 nan 8.290 nan 0.000 0.549 264 G N 0.992 109.774 108.800 -0.031 0.000 2.404 264 G HA2 -0.062 4.053 3.960 0.259 0.000 0.214 264 G HA3 -0.062 4.053 3.960 0.259 0.000 0.214 264 G C 1.712 176.530 174.900 -0.137 0.000 1.189 264 G CA 0.626 45.684 45.100 -0.070 0.000 0.789 264 G HN 0.407 nan 8.290 nan 0.000 0.533 265 L N 0.276 121.437 121.223 -0.104 0.000 2.109 265 L HA 0.113 4.608 4.340 0.259 0.000 0.207 265 L C 2.792 179.560 176.870 -0.170 0.000 1.086 265 L CA 0.253 55.005 54.840 -0.147 0.000 0.760 265 L CB -0.451 41.576 42.059 -0.054 0.000 0.910 265 L HN 0.112 nan 8.230 nan 0.000 0.437 266 L N 0.026 121.182 121.223 -0.112 0.000 2.051 266 L HA -0.286 4.210 4.340 0.259 0.000 0.214 266 L C 2.357 179.142 176.870 -0.143 0.000 1.076 266 L CA 1.648 56.426 54.840 -0.104 0.000 0.758 266 L CB -0.483 41.535 42.059 -0.069 0.000 0.890 266 L HN 0.309 nan 8.230 nan 0.000 0.433 267 K N -0.396 119.901 120.400 -0.171 0.000 2.426 267 K HA 0.159 4.634 4.320 0.259 0.000 0.193 267 K C 0.708 177.121 176.600 -0.312 0.000 1.028 267 K CA -0.020 56.153 56.287 -0.191 0.000 1.047 267 K CB 0.212 32.622 32.500 -0.150 0.000 0.821 267 K HN 0.180 nan 8.250 nan 0.000 0.513 268 A N 1.676 124.215 122.820 -0.469 0.000 2.451 268 A HA 0.248 4.723 4.320 0.259 0.000 0.266 268 A C -0.116 177.059 177.584 -0.682 0.000 1.119 268 A CA -0.176 51.328 52.037 -0.888 0.000 0.786 268 A CB 0.295 18.454 19.000 -1.402 0.000 1.061 268 A HN -0.021 nan 8.150 nan 0.000 0.503 269 V N 4.626 124.223 119.914 -0.529 0.000 2.384 269 V HA 0.226 4.501 4.120 0.259 0.000 0.287 269 V C -0.230 175.882 176.094 0.028 0.000 1.020 269 V CA -0.512 61.654 62.300 -0.223 0.000 0.850 269 V CB 0.462 32.235 31.823 -0.084 0.000 0.987 269 V HN 0.832 nan 8.190 nan 0.000 0.436 270 Y N 2.802 123.245 120.300 0.239 0.000 2.469 270 Y HA 0.016 4.720 4.550 0.256 0.000 0.353 270 Y C 2.013 178.007 175.900 0.156 0.000 1.269 270 Y CA 0.221 58.489 58.100 0.280 0.000 1.504 270 Y CB 0.323 38.880 38.460 0.162 0.000 1.369 270 Y HN 0.527 nan 8.280 nan 0.000 0.654 271 R N 0.299 120.978 120.500 0.298 0.000 2.133 271 R HA -0.244 4.252 4.340 0.259 0.000 0.245 271 R C 0.471 176.842 176.300 0.119 0.000 1.137 271 R CA 2.050 58.240 56.100 0.151 0.000 0.947 271 R CB -0.690 29.660 30.300 0.084 0.000 0.865 271 R HN 0.874 nan 8.270 nan 0.000 0.437 272 D N -2.231 118.242 120.400 0.122 0.000 2.325 272 D HA -0.017 4.778 4.640 0.259 0.000 0.262 272 D C 1.219 177.582 176.300 0.104 0.000 1.263 272 D CA 0.409 54.460 54.000 0.085 0.000 1.020 272 D CB -0.354 40.478 40.800 0.053 0.000 1.117 272 D HN 0.071 nan 8.370 nan 0.000 0.545 273 G N -1.786 107.061 108.800 0.077 0.000 2.509 273 G HA2 -0.010 4.105 3.960 0.259 0.000 0.218 273 G HA3 -0.010 4.105 3.960 0.259 0.000 0.218 273 G C 0.771 175.727 174.900 0.094 0.000 1.124 273 G CA 1.146 46.289 45.100 0.072 0.000 0.776 273 G HN 0.804 nan 8.290 nan 0.000 0.547 274 T N -1.547 113.097 114.554 0.149 0.000 2.899 274 T HA 0.619 5.125 4.350 0.259 0.000 0.284 274 T C 0.164 174.995 174.700 0.217 0.000 1.004 274 T CA -0.804 61.402 62.100 0.176 0.000 1.043 274 T CB 2.027 71.019 68.868 0.206 0.000 1.013 274 T HN 0.128 nan 8.240 nan 0.000 0.518 275 R N 1.085 121.660 120.500 0.125 0.000 2.674 275 R HA 0.456 4.952 4.340 0.259 0.000 0.266 275 R C 0.278 176.626 176.300 0.080 0.000 1.016 275 R CA -0.921 55.182 56.100 0.006 0.000 1.062 275 R CB 1.140 31.422 30.300 -0.030 0.000 1.142 275 R HN 0.636 nan 8.270 nan 0.000 0.517 276 M N 1.521 121.083 119.600 -0.064 0.000 2.239 276 M HA 0.024 4.660 4.480 0.259 0.000 0.348 276 M C 0.707 177.059 176.300 0.086 0.000 1.239 276 M CA 0.302 55.646 55.300 0.073 0.000 1.114 276 M CB 0.631 33.217 32.600 -0.024 0.000 1.641 276 M HN 0.656 nan 8.290 nan 0.000 0.453 277 S N 2.469 118.252 115.700 0.139 0.000 2.579 277 S HA 0.077 4.702 4.470 0.259 0.000 0.275 277 S C 0.873 175.528 174.600 0.092 0.000 1.345 277 S CA -0.863 57.402 58.200 0.109 0.000 1.031 277 S CB 0.829 64.113 63.200 0.139 0.000 0.892 277 S HN 0.750 nan 8.310 nan 0.000 0.529 278 L N 1.579 122.847 121.223 0.074 0.000 2.021 278 L HA -0.179 4.317 4.340 0.259 0.000 0.215 278 L C 2.374 179.298 176.870 0.091 0.000 1.074 278 L CA 2.740 57.617 54.840 0.061 0.000 0.760 278 L CB -1.573 40.514 42.059 0.047 0.000 0.889 278 L HN 1.060 nan 8.230 nan 0.000 0.433 279 H N -0.289 118.800 119.070 0.032 0.000 2.319 279 H HA -0.212 4.500 4.556 0.260 0.000 0.297 279 H C 2.095 177.457 175.328 0.056 0.000 1.097 279 H CA 2.491 58.563 56.048 0.040 0.000 1.285 279 H CB -0.071 29.714 29.762 0.039 0.000 1.368 279 H HN 0.587 nan 8.280 nan 0.000 0.495 280 E N -0.669 119.554 120.200 0.038 0.000 2.106 280 E HA -0.112 4.393 4.350 0.259 0.000 0.192 280 E C 2.466 179.067 176.600 0.001 0.000 0.984 280 E CA 1.205 57.608 56.400 0.006 0.000 0.806 280 E CB 0.047 29.826 29.700 0.132 0.000 0.750 280 E HN 0.280 nan 8.360 nan 0.000 0.458 281 V N 1.016 120.941 119.914 0.018 0.000 2.270 281 V HA -0.321 3.955 4.120 0.259 0.000 0.245 281 V C 2.510 178.607 176.094 0.005 0.000 1.043 281 V CA 1.649 63.954 62.300 0.009 0.000 1.014 281 V CB -0.564 31.259 31.823 -0.000 0.000 0.645 281 V HN 0.557 nan 8.190 nan 0.000 0.447 282 C N 1.183 120.479 119.300 -0.007 0.000 2.363 282 C HA -0.221 4.394 4.460 0.259 0.000 0.274 282 C C 3.019 178.007 174.990 -0.004 0.000 1.183 282 C CA 1.369 60.382 59.018 -0.008 0.000 1.771 282 C CB -1.612 26.116 27.740 -0.019 0.000 2.059 282 C HN 0.670 nan 8.230 nan 0.000 0.455 283 G N 0.087 108.845 108.800 -0.071 0.000 2.513 283 G HA2 -0.271 3.845 3.960 0.259 0.000 0.219 283 G HA3 -0.271 3.845 3.960 0.259 0.000 0.219 283 G C 1.515 176.419 174.900 0.006 0.000 1.160 283 G CA 1.448 46.520 45.100 -0.046 0.000 0.767 283 G HN 0.498 nan 8.290 nan 0.000 0.571 284 M N 0.006 119.605 119.600 -0.002 0.000 2.288 284 M HA 0.220 4.855 4.480 0.259 0.000 0.266 284 M C 2.609 178.946 176.300 0.062 0.000 1.072 284 M CA 0.514 55.814 55.300 0.000 0.000 1.132 284 M CB -0.764 31.843 32.600 0.011 0.000 1.386 284 M HN 0.254 nan 8.290 nan 0.000 0.432 285 I N -0.507 120.126 120.570 0.104 0.000 2.163 285 I HA -0.234 4.091 4.170 0.259 0.000 0.240 285 I C 2.359 178.626 176.117 0.249 0.000 1.081 285 I CA 0.877 62.292 61.300 0.192 0.000 1.353 285 I CB -0.538 37.589 38.000 0.212 0.000 1.054 285 I HN -0.027 nan 8.210 nan 0.000 0.407 286 V N 1.255 121.312 119.914 0.238 0.000 2.324 286 V HA -0.353 3.923 4.120 0.259 0.000 0.250 286 V C 2.707 178.998 176.094 0.329 0.000 1.060 286 V CA 2.162 64.640 62.300 0.297 0.000 1.042 286 V CB -1.190 30.770 31.823 0.230 0.000 0.650 286 V HN 0.526 nan 8.190 nan 0.000 0.450 287 A N -0.163 122.808 122.820 0.252 0.000 1.898 287 A HA -0.048 4.427 4.320 0.259 0.000 0.216 287 A C 2.418 180.143 177.584 0.235 0.000 1.181 287 A CA 1.991 54.180 52.037 0.253 0.000 0.620 287 A CB -0.767 18.163 19.000 -0.116 0.000 0.819 287 A HN 0.575 nan 8.150 nan 0.000 0.442 288 A N -0.859 122.046 122.820 0.141 0.000 1.930 288 A HA -0.064 4.412 4.320 0.259 0.000 0.217 288 A C 2.183 179.824 177.584 0.095 0.000 1.175 288 A CA 1.907 54.000 52.037 0.093 0.000 0.627 288 A CB -0.405 18.607 19.000 0.018 0.000 0.815 288 A HN 0.451 nan 8.150 nan 0.000 0.443 289 M N -2.140 117.527 119.600 0.112 0.000 2.216 289 M HA 0.100 4.735 4.480 0.259 0.000 0.264 289 M C 2.135 178.495 176.300 0.099 0.000 1.080 289 M CA 0.886 56.189 55.300 0.005 0.000 1.153 289 M CB -1.603 30.892 32.600 -0.175 0.000 1.356 289 M HN 0.454 nan 8.290 nan 0.000 0.432 290 F N 1.830 121.839 119.950 0.097 0.000 2.087 290 F HA -0.288 4.386 4.527 0.245 0.000 0.299 290 F C 2.453 178.343 175.800 0.149 0.000 1.100 290 F CA 2.119 60.199 58.000 0.135 0.000 1.226 290 F CB -0.215 38.901 39.000 0.193 0.000 0.983 290 F HN 0.166 nan 8.300 nan 0.000 0.479 291 A N 0.032 123.098 122.820 0.410 0.000 1.851 291 A HA -0.147 4.328 4.320 0.259 0.000 0.216 291 A C 2.451 180.145 177.584 0.183 0.000 1.195 291 A CA 2.003 54.231 52.037 0.318 0.000 0.622 291 A CB -1.796 17.382 19.000 0.296 0.000 0.831 291 A HN 0.510 nan 8.150 nan 0.000 0.444 292 G N -1.544 107.337 108.800 0.136 0.000 2.421 292 G HA2 -0.109 4.006 3.960 0.259 0.000 0.217 292 G HA3 -0.109 4.006 3.960 0.259 0.000 0.217 292 G C 1.569 176.497 174.900 0.047 0.000 1.143 292 G CA 1.201 46.370 45.100 0.115 0.000 0.784 292 G HN 0.519 nan 8.290 nan 0.000 0.541 293 Q N 0.422 120.215 119.800 -0.012 0.000 2.014 293 Q HA -0.195 4.300 4.340 0.259 0.000 0.207 293 Q C 2.225 178.216 176.000 -0.015 0.000 0.993 293 Q CA 2.217 57.988 55.803 -0.053 0.000 0.850 293 Q CB -0.625 28.048 28.738 -0.108 0.000 0.916 293 Q HN 0.608 nan 8.270 nan 0.000 0.417 294 H N -1.146 117.845 119.070 -0.132 0.000 2.415 294 H HA 0.072 4.781 4.556 0.254 0.000 0.297 294 H C 1.843 177.150 175.328 -0.035 0.000 1.048 294 H CA 2.009 57.994 56.048 -0.105 0.000 1.365 294 H CB -0.071 29.604 29.762 -0.146 0.000 1.421 294 H HN 0.525 nan 8.280 nan 0.000 0.533 295 T N -2.559 112.015 114.554 0.032 0.000 2.708 295 T HA -0.122 4.383 4.350 0.259 0.000 0.266 295 T C 2.242 176.954 174.700 0.020 0.000 1.037 295 T CA 1.499 63.621 62.100 0.037 0.000 1.146 295 T CB -0.574 68.360 68.868 0.110 0.000 0.865 295 T HN 0.166 nan 8.240 nan 0.000 0.435 296 S N 1.195 116.914 115.700 0.032 0.000 2.371 296 S HA -0.061 4.565 4.470 0.259 0.000 0.224 296 S C 2.360 176.934 174.600 -0.044 0.000 1.029 296 S CA 1.386 59.600 58.200 0.024 0.000 0.978 296 S CB -0.920 62.297 63.200 0.029 0.000 0.833 296 S HN 0.652 nan 8.310 nan 0.000 0.466 297 T N 2.960 117.454 114.554 -0.101 0.000 2.635 297 T HA -0.083 4.422 4.350 0.259 0.000 0.267 297 T C 1.721 176.302 174.700 -0.199 0.000 1.040 297 T CA 1.406 63.407 62.100 -0.165 0.000 1.156 297 T CB -0.522 68.227 68.868 -0.199 0.000 0.863 297 T HN 0.309 nan 8.240 nan 0.000 0.430 298 I N 0.825 121.250 120.570 -0.242 0.000 2.264 298 I HA -0.193 4.133 4.170 0.259 0.000 0.248 298 I C 2.661 178.776 176.117 -0.003 0.000 1.111 298 I CA 1.172 62.347 61.300 -0.209 0.000 1.382 298 I CB -0.522 37.380 38.000 -0.164 0.000 1.060 298 I HN 0.279 nan 8.210 nan 0.000 0.418 299 T N -0.310 114.282 114.554 0.063 0.000 2.812 299 T HA -0.121 4.384 4.350 0.259 0.000 0.264 299 T C 1.914 176.680 174.700 0.109 0.000 1.042 299 T CA 1.822 64.014 62.100 0.154 0.000 1.140 299 T CB -0.237 68.707 68.868 0.126 0.000 0.870 299 T HN 0.346 nan 8.240 nan 0.000 0.445 300 T N 2.087 116.654 114.554 0.021 0.000 2.708 300 T HA -0.105 4.400 4.350 0.259 0.000 0.266 300 T C 2.422 177.099 174.700 -0.040 0.000 1.037 300 T CA 1.561 63.658 62.100 -0.006 0.000 1.146 300 T CB -0.446 68.385 68.868 -0.062 0.000 0.865 300 T HN 0.324 nan 8.240 nan 0.000 0.435 301 S N 0.336 115.962 115.700 -0.123 0.000 2.356 301 S HA -0.122 4.503 4.470 0.259 0.000 0.223 301 S C 1.705 176.183 174.600 -0.203 0.000 1.032 301 S CA 1.180 59.245 58.200 -0.224 0.000 1.005 301 S CB -0.653 62.333 63.200 -0.357 0.000 0.867 301 S HN 0.609 nan 8.310 nan 0.000 0.449 302 W N 1.935 123.148 121.300 -0.144 0.000 2.317 302 W HA -0.170 4.642 4.660 0.254 0.000 0.318 302 W C 3.008 179.423 176.519 -0.173 0.000 1.227 302 W CA 1.073 58.304 57.345 -0.189 0.000 1.269 302 W CB -0.703 28.722 29.460 -0.058 0.000 1.155 302 W HN 0.183 nan 8.180 nan 0.000 0.484 303 S N 0.217 116.043 115.700 0.211 0.000 2.374 303 S HA -0.272 4.353 4.470 0.259 0.000 0.227 303 S C 1.703 176.354 174.600 0.085 0.000 1.037 303 S CA 1.875 60.184 58.200 0.182 0.000 1.024 303 S CB -0.539 62.777 63.200 0.194 0.000 0.861 303 S HN 0.238 nan 8.310 nan 0.000 0.456 304 M N 0.390 120.027 119.600 0.061 0.000 2.132 304 M HA -0.024 4.612 4.480 0.259 0.000 0.263 304 M C 2.008 178.310 176.300 0.003 0.000 1.065 304 M CA 1.176 56.538 55.300 0.102 0.000 1.122 304 M CB -0.536 31.991 32.600 -0.122 0.000 1.365 304 M HN 0.234 nan 8.290 nan 0.000 0.411 305 L N -0.716 120.423 121.223 -0.140 0.000 2.012 305 L HA -0.272 4.224 4.340 0.259 0.000 0.210 305 L C 2.729 179.478 176.870 -0.201 0.000 1.073 305 L CA 1.238 55.966 54.840 -0.187 0.000 0.748 305 L CB -1.064 40.828 42.059 -0.279 0.000 0.891 305 L HN 0.359 nan 8.230 nan 0.000 0.431 306 H N -0.161 118.735 119.070 -0.290 0.000 2.290 306 H HA -0.158 4.552 4.556 0.257 0.000 0.298 306 H C 2.407 177.549 175.328 -0.311 0.000 1.087 306 H CA 1.696 57.383 56.048 -0.601 0.000 1.291 306 H CB -0.465 28.174 29.762 -1.872 0.000 1.369 306 H HN 0.287 nan 8.280 nan 0.000 0.492 307 L N 0.818 121.985 121.223 -0.093 0.000 2.083 307 L HA -0.186 4.310 4.340 0.259 0.000 0.209 307 L C 2.797 179.788 176.870 0.201 0.000 1.083 307 L CA 1.302 56.195 54.840 0.088 0.000 0.752 307 L CB -0.357 41.694 42.059 -0.013 0.000 0.899 307 L HN 0.304 nan 8.230 nan 0.000 0.433 308 M N -2.044 117.712 119.600 0.259 0.000 2.562 308 M HA -0.032 4.604 4.480 0.259 0.000 0.257 308 M C 1.031 177.453 176.300 0.204 0.000 1.099 308 M CA 0.919 56.399 55.300 0.300 0.000 1.099 308 M CB -0.418 32.367 32.600 0.308 0.000 1.427 308 M HN 0.069 nan 8.290 nan 0.000 0.489 309 H N 3.075 122.210 119.070 0.109 0.000 2.886 309 H HA 0.133 4.845 4.556 0.259 0.000 0.329 309 H C -1.807 173.593 175.328 0.120 0.000 1.044 309 H CA -0.901 55.205 56.048 0.097 0.000 1.456 309 H CB 1.119 30.931 29.762 0.082 0.000 1.464 309 H HN 0.052 nan 8.280 nan 0.000 0.573 310 P HA -0.222 nan 4.420 nan 0.000 0.216 310 P C 1.371 178.752 177.300 0.136 0.000 1.154 310 P CA 1.602 64.686 63.100 -0.026 0.000 0.865 310 P CB 0.167 31.787 31.700 -0.133 0.000 0.789 311 K N -0.718 119.882 120.400 0.334 0.000 2.362 311 K HA -0.088 4.387 4.320 0.259 0.000 0.200 311 K C 0.730 177.478 176.600 0.246 0.000 1.046 311 K CA 0.883 57.343 56.287 0.287 0.000 0.952 311 K CB -0.250 32.452 32.500 0.337 0.000 0.753 311 K HN 0.036 nan 8.250 nan 0.000 0.466 312 N N 1.088 119.979 118.700 0.318 0.000 2.251 312 N HA -0.011 4.885 4.740 0.259 0.000 0.217 312 N C 0.804 176.448 175.510 0.223 0.000 1.124 312 N CA 0.024 53.298 53.050 0.373 0.000 0.843 312 N CB 0.581 39.397 38.487 0.547 0.000 1.024 312 N HN 0.066 nan 8.380 nan 0.000 0.501 313 K N 1.678 122.145 120.400 0.112 0.000 2.059 313 K HA -0.168 4.307 4.320 0.259 0.000 0.212 313 K C 1.712 178.301 176.600 -0.018 0.000 1.050 313 K CA 1.143 57.467 56.287 0.062 0.000 0.927 313 K CB -0.097 32.420 32.500 0.029 0.000 0.714 313 K HN 0.232 nan 8.250 nan 0.000 0.447 314 K N -0.643 119.641 120.400 -0.193 0.000 2.077 314 K HA -0.208 4.267 4.320 0.259 0.000 0.213 314 K C 2.169 178.591 176.600 -0.297 0.000 1.051 314 K CA 2.321 58.365 56.287 -0.404 0.000 0.929 314 K CB -0.272 31.732 32.500 -0.825 0.000 0.715 314 K HN 0.281 nan 8.250 nan 0.000 0.451 315 W N 0.260 121.669 121.300 0.182 0.000 2.453 315 W HA -0.051 4.766 4.660 0.262 0.000 0.289 315 W C 1.964 178.621 176.519 0.230 0.000 1.215 315 W CA -0.581 56.937 57.345 0.288 0.000 1.297 315 W CB -0.347 29.410 29.460 0.496 0.000 1.113 315 W HN 0.114 nan 8.180 nan 0.000 0.551 316 L N 1.198 122.627 121.223 0.343 0.000 2.079 316 L HA -0.205 4.291 4.340 0.259 0.000 0.210 316 L C 1.674 178.626 176.870 0.137 0.000 1.081 316 L CA 2.041 56.975 54.840 0.157 0.000 0.752 316 L CB -0.968 41.185 42.059 0.158 0.000 0.896 316 L HN -0.132 nan 8.230 nan 0.000 0.433 317 D N -0.328 120.155 120.400 0.138 0.000 2.117 317 D HA -0.230 4.565 4.640 0.259 0.000 0.197 317 D C 2.146 178.461 176.300 0.026 0.000 0.987 317 D CA 1.368 55.430 54.000 0.104 0.000 0.829 317 D CB -0.073 40.742 40.800 0.025 0.000 0.961 317 D HN 0.374 nan 8.370 nan 0.000 0.460 318 K N 0.060 120.416 120.400 -0.074 0.000 2.057 318 K HA -0.136 4.340 4.320 0.259 0.000 0.207 318 K C 2.130 178.582 176.600 -0.247 0.000 1.049 318 K CA 0.541 56.637 56.287 -0.318 0.000 0.931 318 K CB -0.163 31.880 32.500 -0.762 0.000 0.714 318 K HN -0.008 nan 8.250 nan 0.000 0.440 319 L N 0.850 122.068 121.223 -0.009 0.000 1.994 319 L HA -0.207 4.288 4.340 0.259 0.000 0.208 319 L C 2.167 179.050 176.870 0.021 0.000 1.071 319 L CA 1.860 56.773 54.840 0.121 0.000 0.745 319 L CB -0.605 41.502 42.059 0.079 0.000 0.892 319 L HN 0.316 nan 8.230 nan 0.000 0.431 320 H N -0.076 119.040 119.070 0.076 0.000 2.390 320 H HA -0.238 4.474 4.556 0.260 0.000 0.298 320 H C 2.243 177.603 175.328 0.053 0.000 1.106 320 H CA 1.968 58.066 56.048 0.083 0.000 1.297 320 H CB -0.105 29.702 29.762 0.076 0.000 1.375 320 H HN 0.388 nan 8.280 nan 0.000 0.509 321 K N 0.694 121.161 120.400 0.111 0.000 2.211 321 K HA -0.133 4.343 4.320 0.259 0.000 0.203 321 K C 2.205 178.810 176.600 0.008 0.000 1.050 321 K CA 1.068 57.373 56.287 0.030 0.000 0.945 321 K CB 0.215 32.698 32.500 -0.028 0.000 0.732 321 K HN 0.296 nan 8.250 nan 0.000 0.451 322 E N 0.575 120.801 120.200 0.043 0.000 2.072 322 E HA -0.141 4.364 4.350 0.259 0.000 0.190 322 E C 1.879 178.561 176.600 0.136 0.000 0.982 322 E CA 1.310 57.763 56.400 0.087 0.000 0.803 322 E CB 0.004 29.821 29.700 0.195 0.000 0.755 322 E HN 0.503 nan 8.360 nan 0.000 0.453 323 I N -1.933 118.771 120.570 0.224 0.000 2.852 323 I HA 0.032 4.357 4.170 0.259 0.000 0.264 323 I C 0.830 177.119 176.117 0.288 0.000 1.179 323 I CA 0.521 62.047 61.300 0.378 0.000 1.480 323 I CB 0.018 38.212 38.000 0.324 0.000 1.111 323 I HN -0.176 nan 8.210 nan 0.000 0.441 324 D N 2.306 122.808 120.400 0.170 0.000 2.378 324 D HA -0.048 4.748 4.640 0.259 0.000 0.227 324 D C 2.279 178.590 176.300 0.018 0.000 1.012 324 D CA 1.244 55.317 54.000 0.121 0.000 0.905 324 D CB 0.145 41.010 40.800 0.109 0.000 0.895 324 D HN 0.712 nan 8.370 nan 0.000 0.532 325 E N 0.217 120.345 120.200 -0.120 0.000 2.208 325 E HA -0.036 4.470 4.350 0.259 0.000 0.193 325 E C 0.655 177.092 176.600 -0.271 0.000 0.988 325 E CA 0.426 56.645 56.400 -0.303 0.000 0.828 325 E CB -0.463 28.887 29.700 -0.583 0.000 0.763 325 E HN 0.152 nan 8.360 nan 0.000 0.478 326 F N 0.315 120.301 119.950 0.061 0.000 2.378 326 F HA 0.486 5.169 4.527 0.260 0.000 0.325 326 F C -1.606 174.230 175.800 0.061 0.000 1.097 326 F CA -2.698 55.338 58.000 0.060 0.000 1.079 326 F CB 1.385 40.425 39.000 0.066 0.000 1.240 326 F HN -0.072 nan 8.300 nan 0.000 0.519 327 P HA 0.171 nan 4.420 nan 0.000 0.275 327 P C -0.017 177.374 177.300 0.152 0.000 1.266 327 P CA -0.195 63.006 63.100 0.168 0.000 0.793 327 P CB 0.591 32.374 31.700 0.139 0.000 1.074 328 A N -0.208 122.680 122.820 0.113 0.000 1.933 328 A HA -0.004 4.471 4.320 0.259 0.000 0.218 328 A C 1.609 179.249 177.584 0.092 0.000 1.175 328 A CA 1.936 54.033 52.037 0.100 0.000 0.628 328 A CB -1.579 17.470 19.000 0.080 0.000 0.814 328 A HN 0.737 nan 8.150 nan 0.000 0.444 329 Q N 0.145 119.996 119.800 0.086 0.000 2.331 329 Q HA 0.668 5.163 4.340 0.259 0.000 0.257 329 Q C -0.380 175.661 176.000 0.069 0.000 0.957 329 Q CA -0.509 55.339 55.803 0.075 0.000 0.923 329 Q CB 0.071 28.851 28.738 0.070 0.000 1.212 329 Q HN 0.571 nan 8.270 nan 0.000 0.443 330 L N 2.007 123.256 121.223 0.044 0.000 2.416 330 L HA 0.608 5.103 4.340 0.259 0.000 0.262 330 L C 0.896 177.776 176.870 0.016 0.000 1.093 330 L CA -0.852 53.984 54.840 -0.007 0.000 0.801 330 L CB 1.325 43.339 42.059 -0.074 0.000 1.191 330 L HN 1.043 nan 8.230 nan 0.000 0.459 331 N N -1.358 117.341 118.700 -0.003 0.000 2.629 331 N HA 0.127 5.022 4.740 0.259 0.000 0.279 331 N C 0.485 176.037 175.510 0.069 0.000 1.344 331 N CA -0.796 52.291 53.050 0.060 0.000 0.789 331 N CB 1.237 39.774 38.487 0.084 0.000 1.508 331 N HN 0.556 nan 8.380 nan 0.000 0.516 332 Y N 0.668 120.982 120.300 0.024 0.000 2.069 332 Y HA -0.315 4.390 4.550 0.258 0.000 0.278 332 Y C 1.625 177.525 175.900 0.001 0.000 1.175 332 Y CA 2.313 60.435 58.100 0.036 0.000 1.134 332 Y CB -0.375 38.112 38.460 0.044 0.000 0.965 332 Y HN 0.564 nan 8.280 nan 0.000 0.498 333 D N -0.252 120.181 120.400 0.056 0.000 2.117 333 D HA -0.195 4.601 4.640 0.259 0.000 0.197 333 D C 1.775 178.015 176.300 -0.099 0.000 0.987 333 D CA 1.346 55.329 54.000 -0.028 0.000 0.829 333 D CB -0.456 40.400 40.800 0.093 0.000 0.961 333 D HN 0.460 nan 8.370 nan 0.000 0.460 334 N N 0.793 119.420 118.700 -0.121 0.000 2.021 334 N HA -0.142 4.754 4.740 0.259 0.000 0.198 334 N C 2.112 177.378 175.510 -0.406 0.000 1.041 334 N CA 0.889 53.726 53.050 -0.356 0.000 0.862 334 N CB -0.725 37.423 38.487 -0.565 0.000 1.048 334 N HN 0.100 nan 8.380 nan 0.000 0.427 335 V N 1.127 120.849 119.914 -0.319 0.000 2.548 335 V HA -0.111 4.165 4.120 0.259 0.000 0.249 335 V C 2.312 178.271 176.094 -0.225 0.000 1.055 335 V CA 1.124 63.275 62.300 -0.248 0.000 1.065 335 V CB -0.262 31.459 31.823 -0.169 0.000 0.681 335 V HN 0.248 nan 8.190 nan 0.000 0.462 336 M N -0.414 118.990 119.600 -0.326 0.000 2.191 336 M HA 0.016 4.651 4.480 0.259 0.000 0.262 336 M C 1.622 177.795 176.300 -0.213 0.000 1.083 336 M CA 1.559 56.636 55.300 -0.371 0.000 1.154 336 M CB -0.825 31.294 32.600 -0.802 0.000 1.344 336 M HN 0.322 nan 8.290 nan 0.000 0.431 337 D N -0.378 119.926 120.400 -0.159 0.000 2.389 337 D HA 0.053 4.848 4.640 0.259 0.000 0.206 337 D C 0.544 176.847 176.300 0.005 0.000 1.055 337 D CA 0.417 54.379 54.000 -0.063 0.000 0.856 337 D CB 0.331 41.111 40.800 -0.034 0.000 0.957 337 D HN 0.469 nan 8.370 nan 0.000 0.509 338 E N -0.077 120.144 120.200 0.034 0.000 2.734 338 E HA 0.268 4.773 4.350 0.259 0.000 0.211 338 E C 0.233 176.977 176.600 0.241 0.000 0.991 338 E CA -0.020 56.484 56.400 0.174 0.000 1.065 338 E CB 0.778 30.677 29.700 0.330 0.000 1.047 338 E HN 0.060 nan 8.360 nan 0.000 0.470 339 M N 1.648 121.311 119.600 0.105 0.000 3.124 339 M HA 0.196 4.831 4.480 0.259 0.000 0.298 339 M C -2.071 174.273 176.300 0.074 0.000 1.403 339 M CA -1.352 54.023 55.300 0.125 0.000 0.651 339 M CB 1.064 33.701 32.600 0.061 0.000 1.412 339 M HN -0.113 nan 8.290 nan 0.000 0.477 340 P HA -0.134 nan 4.420 nan 0.000 0.221 340 P C 1.250 178.574 177.300 0.039 0.000 1.150 340 P CA 1.168 64.289 63.100 0.034 0.000 0.800 340 P CB 0.119 31.844 31.700 0.043 0.000 0.787 341 F N 1.697 121.641 119.950 -0.010 0.000 2.128 341 F HA 0.054 4.738 4.527 0.262 0.000 0.295 341 F C 2.480 178.259 175.800 -0.034 0.000 1.100 341 F CA 1.429 59.412 58.000 -0.028 0.000 1.260 341 F CB -0.920 38.085 39.000 0.010 0.000 1.009 341 F HN -0.090 nan 8.300 nan 0.000 0.476 342 A N 0.018 122.829 122.820 -0.015 0.000 1.917 342 A HA -0.320 4.156 4.320 0.259 0.000 0.219 342 A C 2.182 179.669 177.584 -0.162 0.000 1.182 342 A CA 2.158 54.144 52.037 -0.085 0.000 0.633 342 A CB -1.188 17.837 19.000 0.042 0.000 0.819 342 A HN 0.586 nan 8.150 nan 0.000 0.448 343 E N -0.554 119.567 120.200 -0.132 0.000 2.058 343 E HA -0.230 4.275 4.350 0.259 0.000 0.194 343 E C 2.290 178.752 176.600 -0.230 0.000 0.997 343 E CA 1.329 57.648 56.400 -0.135 0.000 0.801 343 E CB -0.116 29.521 29.700 -0.106 0.000 0.746 343 E HN 0.596 nan 8.360 nan 0.000 0.450 344 R N -0.347 119.945 120.500 -0.346 0.000 2.105 344 R HA -0.162 4.333 4.340 0.259 0.000 0.239 344 R C 2.550 178.517 176.300 -0.554 0.000 1.135 344 R CA 1.475 57.295 56.100 -0.466 0.000 0.967 344 R CB -0.475 29.499 30.300 -0.542 0.000 0.861 344 R HN 0.353 nan 8.270 nan 0.000 0.442 345 C N -0.341 118.609 119.300 -0.583 0.000 2.429 345 C HA -0.065 4.550 4.460 0.259 0.000 0.277 345 C C 2.677 177.659 174.990 -0.014 0.000 1.262 345 C CA 0.483 59.301 59.018 -0.333 0.000 1.733 345 C CB -0.581 27.037 27.740 -0.204 0.000 2.010 345 C HN 0.302 nan 8.230 nan 0.000 0.483 346 V N 0.719 120.609 119.914 -0.040 0.000 2.307 346 V HA -0.188 4.087 4.120 0.259 0.000 0.245 346 V C 2.591 178.702 176.094 0.028 0.000 1.045 346 V CA 2.134 64.468 62.300 0.056 0.000 1.024 346 V CB -0.737 31.119 31.823 0.055 0.000 0.651 346 V HN 0.499 nan 8.190 nan 0.000 0.449 347 R N 0.230 120.672 120.500 -0.096 0.000 2.081 347 R HA -0.219 4.276 4.340 0.259 0.000 0.235 347 R C 2.293 178.448 176.300 -0.242 0.000 1.131 347 R CA 1.930 57.910 56.100 -0.201 0.000 0.960 347 R CB -0.184 29.900 30.300 -0.360 0.000 0.856 347 R HN 0.530 nan 8.270 nan 0.000 0.436 348 E N -0.068 119.950 120.200 -0.302 0.000 2.152 348 E HA -0.064 4.441 4.350 0.259 0.000 0.192 348 E C 1.668 178.213 176.600 -0.092 0.000 0.983 348 E CA 1.622 57.796 56.400 -0.377 0.000 0.818 348 E CB -0.010 29.202 29.700 -0.814 0.000 0.758 348 E HN 0.234 nan 8.360 nan 0.000 0.467 349 S N 0.002 115.832 115.700 0.218 0.000 2.370 349 S HA -0.118 4.507 4.470 0.259 0.000 0.226 349 S C 1.898 176.531 174.600 0.055 0.000 1.033 349 S CA 1.323 59.705 58.200 0.302 0.000 1.011 349 S CB -0.293 63.148 63.200 0.401 0.000 0.852 349 S HN 0.327 nan 8.310 nan 0.000 0.457 350 I N 0.802 121.410 120.570 0.062 0.000 2.353 350 I HA -0.110 4.215 4.170 0.259 0.000 0.248 350 I C 2.795 178.947 176.117 0.059 0.000 1.119 350 I CA 0.747 62.076 61.300 0.047 0.000 1.417 350 I CB -0.267 37.768 38.000 0.060 0.000 1.078 350 I HN 0.146 nan 8.210 nan 0.000 0.421 351 R N 1.486 122.005 120.500 0.033 0.000 2.070 351 R HA -0.157 4.338 4.340 0.259 0.000 0.233 351 R C 2.345 178.503 176.300 -0.237 0.000 1.137 351 R CA 1.707 57.669 56.100 -0.232 0.000 0.945 351 R CB -0.533 29.574 30.300 -0.322 0.000 0.845 351 R HN 0.269 nan 8.270 nan 0.000 0.430 352 R N 0.021 120.403 120.500 -0.197 0.000 2.096 352 R HA -0.060 4.436 4.340 0.259 0.000 0.235 352 R C -0.208 176.035 176.300 -0.094 0.000 1.127 352 R CA 1.513 57.505 56.100 -0.180 0.000 0.968 352 R CB 0.168 30.399 30.300 -0.115 0.000 0.861 352 R HN 0.210 nan 8.270 nan 0.000 0.440 353 D N 1.003 121.282 120.400 -0.201 0.000 2.468 353 D HA 0.201 4.996 4.640 0.259 0.000 0.272 353 D C -2.594 173.662 176.300 -0.074 0.000 1.221 353 D CA -1.290 52.577 54.000 -0.222 0.000 0.860 353 D CB 1.801 42.150 40.800 -0.751 0.000 1.190 353 D HN 0.175 nan 8.370 nan 0.000 0.509 354 P HA 0.109 nan 4.420 nan 0.000 0.271 354 P C -1.832 175.499 177.300 0.051 0.000 1.216 354 P CA -0.968 62.141 63.100 0.014 0.000 0.771 354 P CB 1.239 32.916 31.700 -0.039 0.000 0.864 355 P HA -0.026 nan 4.420 nan 0.000 0.217 355 P C 0.416 177.774 177.300 0.098 0.000 1.151 355 P CA 1.226 64.391 63.100 0.108 0.000 0.828 355 P CB 0.390 32.144 31.700 0.091 0.000 0.788 356 L N 0.555 121.812 121.223 0.055 0.000 2.255 356 L HA 0.249 4.745 4.340 0.259 0.000 0.289 356 L C 1.809 178.695 176.870 0.027 0.000 1.046 356 L CA -0.579 54.299 54.840 0.064 0.000 0.816 356 L CB 1.187 43.292 42.059 0.076 0.000 1.197 356 L HN -0.176 nan 8.230 nan 0.000 0.427 357 L N 3.058 124.313 121.223 0.054 0.000 2.179 357 L HA 0.119 4.614 4.340 0.259 0.000 0.208 357 L C 0.559 177.434 176.870 0.009 0.000 1.096 357 L CA 1.028 55.885 54.840 0.028 0.000 0.779 357 L CB -0.027 42.068 42.059 0.060 0.000 0.922 357 L HN 0.593 nan 8.230 nan 0.000 0.443 358 M N 0.113 119.737 119.600 0.040 0.000 2.267 358 M HA 0.345 4.981 4.480 0.259 0.000 0.289 358 M C -1.349 174.958 176.300 0.012 0.000 1.043 358 M CA -0.248 55.068 55.300 0.026 0.000 0.928 358 M CB 2.975 35.648 32.600 0.121 0.000 1.613 358 M HN -0.311 nan 8.290 nan 0.000 0.450 359 V N 4.740 124.644 119.914 -0.016 0.000 2.427 359 V HA 0.612 4.888 4.120 0.259 0.000 0.286 359 V C -0.171 176.014 176.094 0.150 0.000 1.034 359 V CA -0.281 62.090 62.300 0.119 0.000 0.893 359 V CB 1.913 33.916 31.823 0.301 0.000 0.982 359 V HN 0.886 nan 8.190 nan 0.000 0.452 360 M N 5.381 125.120 119.600 0.231 0.000 2.501 360 M HA 0.691 5.326 4.480 0.259 0.000 0.293 360 M C -0.940 175.437 176.300 0.129 0.000 1.192 360 M CA -0.685 54.714 55.300 0.166 0.000 0.886 360 M CB 2.885 35.459 32.600 -0.043 0.000 1.710 360 M HN 0.470 nan 8.290 nan 0.000 0.457 361 R N 1.525 122.091 120.500 0.109 0.000 2.774 361 R HA 0.608 5.104 4.340 0.259 0.000 0.272 361 R C -1.464 174.837 176.300 0.002 0.000 1.000 361 R CA -0.985 55.116 56.100 0.002 0.000 0.906 361 R CB 1.967 32.205 30.300 -0.103 0.000 1.227 361 R HN 0.700 nan 8.270 nan 0.000 0.468 362 M N 1.473 121.065 119.600 -0.014 0.000 2.144 362 M HA 0.230 4.865 4.480 0.259 0.000 0.356 362 M C -0.875 175.423 176.300 -0.003 0.000 1.217 362 M CA -0.497 54.798 55.300 -0.007 0.000 1.087 362 M CB 1.120 33.715 32.600 -0.009 0.000 1.609 362 M HN 0.297 nan 8.290 nan 0.000 0.467 363 V N 7.757 127.674 119.914 0.004 0.000 2.364 363 V HA 0.095 4.370 4.120 0.259 0.000 0.252 363 V C 1.117 177.214 176.094 0.006 0.000 1.075 363 V CA 0.154 62.457 62.300 0.005 0.000 1.033 363 V CB -0.592 31.238 31.823 0.013 0.000 1.116 363 V HN 0.916 nan 8.190 nan 0.000 0.488 364 K N 3.082 123.484 120.400 0.003 0.000 2.186 364 K HA 0.287 4.762 4.320 0.259 0.000 0.202 364 K C 0.768 177.373 176.600 0.007 0.000 1.052 364 K CA 0.900 57.191 56.287 0.006 0.000 0.965 364 K CB 0.404 32.908 32.500 0.007 0.000 0.746 364 K HN 0.710 nan 8.250 nan 0.000 0.457 365 A N 2.159 124.983 122.820 0.007 0.000 2.371 365 A HA 0.236 4.711 4.320 0.259 0.000 0.311 365 A C -0.977 176.615 177.584 0.013 0.000 1.068 365 A CA -0.849 51.194 52.037 0.010 0.000 0.744 365 A CB 0.728 19.733 19.000 0.009 0.000 1.239 365 A HN 0.283 nan 8.150 nan 0.000 0.435 366 E N 0.856 121.066 120.200 0.016 0.000 2.534 366 E HA 0.221 4.726 4.350 0.259 0.000 0.264 366 E C -0.542 176.074 176.600 0.026 0.000 0.981 366 E CA -0.097 56.316 56.400 0.023 0.000 0.948 366 E CB 0.608 30.323 29.700 0.025 0.000 0.934 366 E HN 0.495 nan 8.360 nan 0.000 0.459 367 V N 2.429 122.363 119.914 0.034 0.000 2.760 367 V HA 0.254 4.530 4.120 0.259 0.000 0.309 367 V C -0.841 175.286 176.094 0.056 0.000 1.077 367 V CA -1.027 61.297 62.300 0.040 0.000 0.910 367 V CB 2.041 33.885 31.823 0.034 0.000 1.008 367 V HN 0.774 nan 8.190 nan 0.000 0.424 368 K N 4.234 124.667 120.400 0.055 0.000 2.349 368 K HA 0.541 5.016 4.320 0.259 0.000 0.289 368 K C -1.109 175.539 176.600 0.079 0.000 1.064 368 K CA -0.185 56.141 56.287 0.065 0.000 0.947 368 K CB 0.892 33.420 32.500 0.046 0.000 1.007 368 K HN 0.546 nan 8.250 nan 0.000 0.478 369 V N 4.975 124.953 119.914 0.107 0.000 2.326 369 V HA 0.379 4.654 4.120 0.259 0.000 0.281 369 V C 0.850 177.025 176.094 0.134 0.000 1.015 369 V CA -0.077 62.296 62.300 0.122 0.000 0.823 369 V CB 0.322 32.221 31.823 0.127 0.000 1.009 369 V HN 1.162 nan 8.190 nan 0.000 0.436 370 G N 5.482 114.333 108.800 0.086 0.000 2.583 370 G HA2 -0.281 3.834 3.960 0.259 0.000 0.292 370 G HA3 -0.281 3.834 3.960 0.259 0.000 0.292 370 G C 0.473 175.352 174.900 -0.035 0.000 1.203 370 G CA 0.272 45.392 45.100 0.034 0.000 0.987 370 G HN 1.195 nan 8.290 nan 0.000 0.554 371 S N -0.140 115.459 115.700 -0.168 0.000 2.633 371 S HA 0.578 5.203 4.470 0.259 0.000 0.257 371 S C 0.070 174.524 174.600 -0.244 0.000 1.265 371 S CA 0.640 58.660 58.200 -0.299 0.000 0.980 371 S CB 0.485 63.367 63.200 -0.530 0.000 1.017 371 S HN 1.987 nan 8.310 nan 0.000 0.577 372 Y N -3.387 116.928 120.300 0.025 0.000 2.513 372 Y HA -0.104 4.601 4.550 0.259 0.000 0.021 372 Y C -0.514 175.400 175.900 0.024 0.000 1.708 372 Y CA -0.531 57.585 58.100 0.026 0.000 1.415 372 Y CB -1.504 36.974 38.460 0.030 0.000 2.060 372 Y HN 0.582 nan 8.280 nan 0.000 0.255 373 V N 2.382 122.421 119.914 0.209 0.000 2.588 373 V HA 0.637 4.913 4.120 0.259 0.000 0.304 373 V C -0.580 175.569 176.094 0.092 0.000 1.042 373 V CA -1.149 61.222 62.300 0.119 0.000 0.877 373 V CB 2.103 33.974 31.823 0.080 0.000 0.996 373 V HN 0.611 nan 8.190 nan 0.000 0.425 374 V N 6.622 126.575 119.914 0.066 0.000 2.385 374 V HA 0.311 4.587 4.120 0.259 0.000 0.269 374 V C -2.252 173.861 176.094 0.030 0.000 1.043 374 V CA -1.837 60.484 62.300 0.036 0.000 0.906 374 V CB 1.189 33.030 31.823 0.030 0.000 0.995 374 V HN 0.724 nan 8.190 nan 0.000 0.467 375 P HA 0.093 nan 4.420 nan 0.000 0.269 375 P C -0.118 177.192 177.300 0.017 0.000 1.209 375 P CA -0.444 62.669 63.100 0.021 0.000 0.776 375 P CB 0.501 32.211 31.700 0.017 0.000 0.876 376 K N 1.889 122.299 120.400 0.016 0.000 2.543 376 K HA 0.051 4.527 4.320 0.259 0.000 0.279 376 K C 1.151 177.758 176.600 0.012 0.000 1.001 376 K CA 1.409 57.703 56.287 0.013 0.000 1.088 376 K CB -0.784 31.723 32.500 0.012 0.000 0.863 376 K HN 0.793 nan 8.250 nan 0.000 0.488 377 G N 2.870 111.677 108.800 0.011 0.000 2.175 377 G HA2 -0.226 3.889 3.960 0.259 0.000 0.244 377 G HA3 -0.226 3.889 3.960 0.259 0.000 0.244 377 G C -0.357 174.550 174.900 0.013 0.000 0.982 377 G CA 0.233 45.340 45.100 0.011 0.000 0.641 377 G HN 0.722 nan 8.290 nan 0.000 0.527 378 D N 0.278 120.686 120.400 0.013 0.000 2.341 378 D HA 0.490 5.285 4.640 0.259 0.000 0.245 378 D C 1.087 177.398 176.300 0.019 0.000 1.106 378 D CA -0.093 53.916 54.000 0.014 0.000 0.905 378 D CB 0.698 41.502 40.800 0.007 0.000 1.202 378 D HN 0.291 nan 8.370 nan 0.000 0.426 379 I N 2.673 123.261 120.570 0.029 0.000 2.352 379 I HA 0.185 4.511 4.170 0.259 0.000 0.290 379 I C 0.283 176.420 176.117 0.033 0.000 1.036 379 I CA -0.365 60.958 61.300 0.037 0.000 1.336 379 I CB 0.651 38.695 38.000 0.074 0.000 1.407 379 I HN 0.188 nan 8.210 nan 0.000 0.497 380 I N 6.334 126.939 120.570 0.059 0.000 2.353 380 I HA 0.546 4.871 4.170 0.259 0.000 0.293 380 I C -0.022 176.183 176.117 0.147 0.000 0.992 380 I CA -0.169 61.182 61.300 0.085 0.000 1.268 380 I CB 1.137 39.220 38.000 0.139 0.000 1.387 380 I HN 0.676 nan 8.210 nan 0.000 0.478 381 A N 6.574 129.349 122.820 -0.074 0.000 2.374 381 A HA 0.642 5.118 4.320 0.259 0.000 0.317 381 A C -1.450 175.690 177.584 -0.739 0.000 1.094 381 A CA -0.447 51.427 52.037 -0.273 0.000 0.765 381 A CB 1.582 20.478 19.000 -0.174 0.000 1.268 381 A HN 0.757 nan 8.150 nan 0.000 0.438 382 C N 1.425 120.043 119.300 -1.137 0.000 2.364 382 C HA 0.740 5.355 4.460 0.259 0.000 0.324 382 C C 0.286 174.961 174.990 -0.524 0.000 1.234 382 C CA -0.311 58.077 59.018 -1.051 0.000 1.417 382 C CB 0.321 26.933 27.740 -1.880 0.000 2.101 382 C HN 0.922 nan 8.230 nan 0.000 0.466 383 S N 6.444 121.957 115.700 -0.313 0.000 2.461 383 S HA 0.441 5.066 4.470 0.259 0.000 0.322 383 S C -1.625 172.831 174.600 -0.240 0.000 1.063 383 S CA -1.151 56.934 58.200 -0.191 0.000 1.120 383 S CB 1.156 64.308 63.200 -0.080 0.000 0.968 383 S HN 0.668 nan 8.310 nan 0.000 0.467 384 P HA -0.137 nan 4.420 nan 0.000 0.216 384 P C 1.591 178.514 177.300 -0.629 0.000 1.153 384 P CA 0.560 63.224 63.100 -0.727 0.000 0.858 384 P CB 0.084 31.439 31.700 -0.575 0.000 0.789 385 L N -0.853 120.212 121.223 -0.263 0.000 2.012 385 L HA -0.151 4.344 4.340 0.259 0.000 0.210 385 L C 2.107 178.985 176.870 0.013 0.000 1.073 385 L CA 1.905 56.691 54.840 -0.090 0.000 0.748 385 L CB -1.546 40.472 42.059 -0.068 0.000 0.891 385 L HN -0.109 nan 8.230 nan 0.000 0.431 386 L N -1.250 119.957 121.223 -0.028 0.000 2.072 386 L HA -0.049 4.446 4.340 0.259 0.000 0.205 386 L C 2.377 179.308 176.870 0.102 0.000 1.079 386 L CA 1.931 56.796 54.840 0.041 0.000 0.752 386 L CB -0.815 41.271 42.059 0.045 0.000 0.906 386 L HN 0.272 nan 8.230 nan 0.000 0.436 387 S N -1.283 114.456 115.700 0.065 0.000 2.423 387 S HA -0.127 4.498 4.470 0.259 0.000 0.231 387 S C 1.591 176.343 174.600 0.255 0.000 1.014 387 S CA 0.955 59.273 58.200 0.197 0.000 0.965 387 S CB -0.693 62.709 63.200 0.337 0.000 0.785 387 S HN 0.662 nan 8.310 nan 0.000 0.495 388 H N -0.776 118.255 119.070 -0.064 0.000 2.556 388 H HA 0.076 4.791 4.556 0.264 0.000 0.268 388 H C 0.640 175.655 175.328 -0.520 0.000 0.996 388 H CA 0.548 56.294 56.048 -0.503 0.000 1.157 388 H CB 0.140 29.572 29.762 -0.550 0.000 1.355 388 H HN 0.440 nan 8.280 nan 0.000 0.597 389 H N -0.768 118.339 119.070 0.063 0.000 2.662 389 H HA 0.074 4.783 4.556 0.256 0.000 0.268 389 H C -0.377 175.018 175.328 0.112 0.000 1.152 389 H CA -0.402 55.689 56.048 0.071 0.000 1.072 389 H CB 0.370 30.142 29.762 0.016 0.000 1.660 389 H HN 0.149 nan 8.280 nan 0.000 0.584 390 D N 0.986 121.529 120.400 0.238 0.000 2.371 390 D HA -0.030 4.765 4.640 0.259 0.000 0.256 390 D C 0.788 177.183 176.300 0.159 0.000 1.193 390 D CA 0.098 54.206 54.000 0.180 0.000 0.881 390 D CB 1.036 41.935 40.800 0.165 0.000 1.143 390 D HN 0.261 nan 8.370 nan 0.000 0.473 391 E N 2.606 122.871 120.200 0.109 0.000 2.187 391 E HA -0.248 4.258 4.350 0.259 0.000 0.199 391 E C 1.490 178.119 176.600 0.048 0.000 1.004 391 E CA 1.291 57.738 56.400 0.078 0.000 0.813 391 E CB -0.094 29.639 29.700 0.055 0.000 0.736 391 E HN 0.731 nan 8.360 nan 0.000 0.468 392 E N 0.375 120.600 120.200 0.041 0.000 2.015 392 E HA -0.142 4.363 4.350 0.259 0.000 0.191 392 E C 2.060 178.613 176.600 -0.078 0.000 0.991 392 E CA 1.025 57.427 56.400 0.004 0.000 0.802 392 E CB -0.171 29.555 29.700 0.044 0.000 0.759 392 E HN 0.267 nan 8.360 nan 0.000 0.447 393 A N 0.078 122.827 122.820 -0.119 0.000 1.933 393 A HA -0.076 4.399 4.320 0.259 0.000 0.218 393 A C 0.698 177.852 177.584 -0.716 0.000 1.175 393 A CA 0.998 52.801 52.037 -0.390 0.000 0.628 393 A CB -0.153 18.672 19.000 -0.292 0.000 0.814 393 A HN 0.312 nan 8.150 nan 0.000 0.444 394 F N 0.349 120.275 119.950 -0.040 0.000 2.646 394 F HA 0.295 4.978 4.527 0.260 0.000 0.336 394 F C -2.505 173.264 175.800 -0.051 0.000 1.437 394 F CA -2.736 55.223 58.000 -0.067 0.000 1.142 394 F CB 0.978 39.916 39.000 -0.105 0.000 1.530 394 F HN -0.031 nan 8.300 nan 0.000 0.591 395 P HA -0.156 nan 4.420 nan 0.000 0.263 395 P C 0.335 177.665 177.300 0.050 0.000 1.168 395 P CA 0.628 63.749 63.100 0.035 0.000 0.759 395 P CB 0.573 32.274 31.700 0.003 0.000 0.782 396 N N 2.895 121.628 118.700 0.056 0.000 2.696 396 N HA -0.143 4.753 4.740 0.259 0.000 0.256 396 N C -1.357 174.188 175.510 0.059 0.000 1.031 396 N CA 0.460 53.545 53.050 0.058 0.000 0.730 396 N CB -0.972 37.544 38.487 0.048 0.000 0.894 396 N HN 0.334 nan 8.380 nan 0.000 0.544 397 P HA -0.058 nan 4.420 nan 0.000 0.233 397 P C 0.880 178.186 177.300 0.010 0.000 1.167 397 P CA 0.577 63.674 63.100 -0.004 0.000 0.770 397 P CB 0.298 31.976 31.700 -0.037 0.000 0.837 398 R N -0.538 120.029 120.500 0.112 0.000 2.310 398 R HA 0.168 4.664 4.340 0.259 0.000 0.202 398 R C 0.720 177.071 176.300 0.085 0.000 0.933 398 R CA -0.528 55.648 56.100 0.127 0.000 1.054 398 R CB -1.052 29.325 30.300 0.129 0.000 0.985 398 R HN 0.256 nan 8.270 nan 0.000 0.489 399 L N 0.727 121.990 121.223 0.065 0.000 2.313 399 L HA 0.189 4.684 4.340 0.259 0.000 0.282 399 L C -0.610 176.292 176.870 0.054 0.000 1.092 399 L CA -0.466 54.421 54.840 0.078 0.000 0.831 399 L CB 0.426 42.527 42.059 0.070 0.000 1.159 399 L HN 0.070 nan 8.230 nan 0.000 0.442 400 W N 6.776 127.985 121.300 -0.152 0.000 2.481 400 W HA 0.308 5.122 4.660 0.255 0.000 0.320 400 W C -0.514 175.863 176.519 -0.237 0.000 1.209 400 W CA -0.244 56.907 57.345 -0.323 0.000 1.400 400 W CB 0.394 29.467 29.460 -0.645 0.000 1.361 400 W HN 0.591 nan 8.180 nan 0.000 0.456 401 D N 8.811 128.857 120.400 -0.591 0.000 2.389 401 D HA 0.231 5.027 4.640 0.259 0.000 0.256 401 D C -1.638 174.053 176.300 -1.014 0.000 1.239 401 D CA -2.262 51.353 54.000 -0.643 0.000 0.925 401 D CB 1.902 42.562 40.800 -0.233 0.000 1.145 401 D HN 0.149 nan 8.370 nan 0.000 0.542 402 P HA -0.053 nan 4.420 nan 0.000 0.226 402 P C 0.573 177.377 177.300 -0.828 0.000 1.153 402 P CA 0.697 62.997 63.100 -1.333 0.000 0.777 402 P CB 0.510 31.243 31.700 -1.611 0.000 0.794 403 E N -0.526 119.248 120.200 -0.711 0.000 2.489 403 E HA -0.008 4.497 4.350 0.259 0.000 0.193 403 E C 1.291 177.751 176.600 -0.233 0.000 1.057 403 E CA -0.237 55.966 56.400 -0.328 0.000 0.866 403 E CB 0.030 29.665 29.700 -0.109 0.000 0.916 403 E HN 0.240 nan 8.360 nan 0.000 0.500 404 R N 1.493 121.821 120.500 -0.285 0.000 2.726 404 R HA 0.091 4.587 4.340 0.259 0.000 0.272 404 R C -0.651 175.543 176.300 -0.176 0.000 1.097 404 R CA 0.341 56.328 56.100 -0.188 0.000 1.198 404 R CB 0.697 30.895 30.300 -0.169 0.000 1.114 404 R HN -0.177 nan 8.270 nan 0.000 0.550 405 D N 0.539 120.852 120.400 -0.145 0.000 2.756 405 D HA 0.095 4.890 4.640 0.259 0.000 0.226 405 D C -0.896 175.272 176.300 -0.221 0.000 1.186 405 D CA -0.489 53.420 54.000 -0.152 0.000 0.845 405 D CB 1.921 42.642 40.800 -0.131 0.000 1.610 405 D HN 0.590 nan 8.370 nan 0.000 0.465 406 E N 1.031 121.074 120.200 -0.263 0.000 2.465 406 E HA -0.002 4.503 4.350 0.259 0.000 0.260 406 E C 0.253 176.632 176.600 -0.368 0.000 0.980 406 E CA -0.011 56.062 56.400 -0.545 0.000 0.927 406 E CB 0.858 30.360 29.700 -0.331 0.000 0.934 406 E HN 0.103 nan 8.360 nan 0.000 0.459 407 K N 2.168 122.318 120.400 -0.416 0.000 2.379 407 K HA 0.121 4.596 4.320 0.259 0.000 0.194 407 K C 0.053 176.530 176.600 -0.206 0.000 1.031 407 K CA 0.091 56.234 56.287 -0.240 0.000 1.037 407 K CB 0.462 32.849 32.500 -0.189 0.000 0.824 407 K HN 0.343 nan 8.250 nan 0.000 0.516 408 V N 3.092 122.836 119.914 -0.285 0.000 2.357 408 V HA 0.122 4.398 4.120 0.259 0.000 0.284 408 V C -0.563 175.419 176.094 -0.187 0.000 1.018 408 V CA -1.200 60.938 62.300 -0.270 0.000 0.841 408 V CB 1.567 33.099 31.823 -0.485 0.000 0.991 408 V HN 0.052 nan 8.190 nan 0.000 0.437 409 D N 4.158 124.495 120.400 -0.104 0.000 2.520 409 D HA 0.327 5.123 4.640 0.259 0.000 0.243 409 D C 1.228 177.540 176.300 0.020 0.000 1.160 409 D CA 2.052 56.036 54.000 -0.028 0.000 0.877 409 D CB 0.840 41.642 40.800 0.003 0.000 1.150 409 D HN 1.026 nan 8.370 nan 0.000 0.494 410 G N 1.971 110.826 108.800 0.091 0.000 2.175 410 G HA2 -0.315 3.800 3.960 0.259 0.000 0.244 410 G HA3 -0.315 3.800 3.960 0.259 0.000 0.244 410 G C 1.225 176.322 174.900 0.328 0.000 0.982 410 G CA 0.697 45.913 45.100 0.194 0.000 0.641 410 G HN 0.701 nan 8.290 nan 0.000 0.527 411 A N -0.005 122.959 122.820 0.240 0.000 1.883 411 A HA 0.345 4.821 4.320 0.259 0.000 0.217 411 A C 1.191 179.169 177.584 0.658 0.000 1.186 411 A CA 1.483 53.740 52.037 0.367 0.000 0.624 411 A CB -0.361 18.748 19.000 0.182 0.000 0.822 411 A HN 1.430 nan 8.150 nan 0.000 0.444 412 F N 1.257 121.492 119.950 0.474 0.000 2.557 412 F HA 0.290 4.982 4.527 0.275 0.000 0.384 412 F C 0.596 176.586 175.800 0.316 0.000 1.057 412 F CA 0.321 58.497 58.000 0.294 0.000 1.169 412 F CB 0.347 39.410 39.000 0.105 0.000 1.070 412 F HN 0.308 nan 8.300 nan 0.000 0.554 413 I N 3.496 123.924 120.570 -0.237 0.000 3.376 413 I HA 0.364 4.690 4.170 0.259 0.000 0.326 413 I C 1.289 177.134 176.117 -0.453 0.000 1.538 413 I CA -0.134 60.983 61.300 -0.304 0.000 0.989 413 I CB 0.131 38.015 38.000 -0.192 0.000 1.413 413 I HN 0.625 nan 8.210 nan 0.000 0.547 414 G N 1.613 109.810 108.800 -1.004 0.000 2.450 414 G HA2 -0.170 3.945 3.960 0.259 0.000 0.220 414 G HA3 -0.170 3.945 3.960 0.259 0.000 0.220 414 G C 0.760 175.385 174.900 -0.459 0.000 1.130 414 G CA 1.016 45.698 45.100 -0.696 0.000 0.760 414 G HN 0.458 nan 8.290 nan 0.000 0.557 415 F N 1.200 121.101 119.950 -0.083 0.000 2.708 415 F HA 0.462 5.139 4.527 0.250 0.000 0.300 415 F C 1.521 177.318 175.800 -0.006 0.000 1.118 415 F CA -0.163 57.866 58.000 0.048 0.000 1.307 415 F CB 0.396 39.478 39.000 0.138 0.000 0.986 415 F HN 0.384 nan 8.300 nan 0.000 0.522 416 G N 1.148 109.960 108.800 0.020 0.000 2.645 416 G HA2 0.202 4.317 3.960 0.259 0.000 0.239 416 G HA3 0.202 4.317 3.960 0.259 0.000 0.239 416 G C -0.471 174.200 174.900 -0.381 0.000 1.331 416 G CA -0.344 44.674 45.100 -0.137 0.000 0.890 416 G HN 1.057 nan 8.290 nan 0.000 0.572 417 A N -2.537 119.933 122.820 -0.583 0.000 2.515 417 A HA 1.105 5.580 4.320 0.259 0.000 0.292 417 A C 1.190 178.658 177.584 -0.194 0.000 1.065 417 A CA 1.296 53.059 52.037 -0.458 0.000 0.641 417 A CB 0.508 19.099 19.000 -0.682 0.000 1.306 417 A HN 3.321 nan 8.150 nan 0.000 0.441 418 G N -1.468 107.305 108.800 -0.044 0.000 2.562 418 G HA2 0.068 4.183 3.960 0.259 0.000 0.250 418 G HA3 0.068 4.183 3.960 0.259 0.000 0.250 418 G C 1.153 176.058 174.900 0.009 0.000 1.269 418 G CA 1.377 46.508 45.100 0.052 0.000 0.919 418 G HN 2.268 nan 8.290 nan 0.000 0.574 419 V N -2.689 117.204 119.914 -0.035 0.000 2.720 419 V HA -0.029 4.247 4.120 0.259 0.000 0.256 419 V C 1.860 177.777 176.094 -0.295 0.000 1.082 419 V CA 2.644 64.822 62.300 -0.202 0.000 1.101 419 V CB -0.609 31.031 31.823 -0.305 0.000 0.693 419 V HN 0.744 nan 8.190 nan 0.000 0.479 420 H N -0.124 119.005 119.070 0.099 0.000 2.542 420 H HA 0.379 5.124 4.556 0.314 0.000 0.283 420 H C 0.881 176.281 175.328 0.120 0.000 1.059 420 H CA -0.444 55.676 56.048 0.120 0.000 1.162 420 H CB 0.267 30.128 29.762 0.165 0.000 1.539 420 H HN 0.493 nan 8.280 nan 0.000 0.543 421 K N 1.314 121.799 120.400 0.142 0.000 2.569 421 K HA -0.091 4.385 4.320 0.259 0.000 0.280 421 K C 0.181 176.867 176.600 0.142 0.000 0.984 421 K CA 0.000 56.352 56.287 0.107 0.000 1.064 421 K CB 0.521 33.045 32.500 0.040 0.000 0.866 421 K HN 0.227 nan 8.250 nan 0.000 0.492 422 C N 6.296 125.709 119.300 0.188 0.000 2.437 422 C HA -0.029 4.586 4.460 0.259 0.000 0.399 422 C C 1.792 176.854 174.990 0.120 0.000 1.478 422 C CA -0.079 59.062 59.018 0.205 0.000 1.538 422 C CB -1.477 26.462 27.740 0.331 0.000 2.506 422 C HN 0.817 nan 8.230 nan 0.000 0.603 423 I N 3.586 124.228 120.570 0.119 0.000 3.883 423 I HA 0.327 4.652 4.170 0.259 0.000 0.326 423 I C 1.588 177.772 176.117 0.112 0.000 1.283 423 I CA 0.837 62.190 61.300 0.087 0.000 1.161 423 I CB -0.414 37.625 38.000 0.065 0.000 1.012 423 I HN 0.662 nan 8.210 nan 0.000 0.421 424 G N 0.783 109.668 108.800 0.142 0.000 3.042 424 G HA2 -0.034 4.081 3.960 0.259 0.000 0.212 424 G HA3 -0.034 4.081 3.960 0.259 0.000 0.212 424 G C 1.293 176.285 174.900 0.153 0.000 1.166 424 G CA 0.018 45.234 45.100 0.193 0.000 0.767 424 G HN 0.478 nan 8.290 nan 0.000 0.546 425 Q N 0.504 120.287 119.800 -0.028 0.000 2.045 425 Q HA -0.206 4.289 4.340 0.259 0.000 0.206 425 Q C 2.314 178.201 176.000 -0.188 0.000 0.991 425 Q CA 1.945 57.499 55.803 -0.416 0.000 0.851 425 Q CB -0.128 28.208 28.738 -0.670 0.000 0.911 425 Q HN 0.479 nan 8.270 nan 0.000 0.418 426 K N -0.689 119.721 120.400 0.016 0.000 2.057 426 K HA -0.156 4.319 4.320 0.259 0.000 0.206 426 K C 1.903 178.724 176.600 0.367 0.000 1.050 426 K CA 1.259 57.626 56.287 0.133 0.000 0.935 426 K CB -0.306 32.260 32.500 0.110 0.000 0.715 426 K HN 0.235 nan 8.250 nan 0.000 0.439 427 F N 1.188 121.343 119.950 0.342 0.000 2.134 427 F HA -0.141 4.539 4.527 0.255 0.000 0.299 427 F C 1.944 177.805 175.800 0.101 0.000 1.097 427 F CA 1.436 59.569 58.000 0.222 0.000 1.264 427 F CB -0.521 38.520 39.000 0.069 0.000 1.001 427 F HN 0.089 nan 8.300 nan 0.000 0.479 428 A N 0.793 123.676 122.820 0.104 0.000 1.873 428 A HA -0.196 4.280 4.320 0.259 0.000 0.218 428 A C 2.284 179.854 177.584 -0.023 0.000 1.193 428 A CA 2.167 54.230 52.037 0.043 0.000 0.629 428 A CB -1.292 17.853 19.000 0.241 0.000 0.826 428 A HN 0.495 nan 8.150 nan 0.000 0.447 429 L N -1.196 120.031 121.223 0.006 0.000 2.027 429 L HA -0.139 4.357 4.340 0.259 0.000 0.206 429 L C 2.610 179.453 176.870 -0.045 0.000 1.074 429 L CA 1.339 56.182 54.840 0.006 0.000 0.745 429 L CB -0.536 41.516 42.059 -0.011 0.000 0.898 429 L HN 0.488 nan 8.230 nan 0.000 0.433 430 L N -0.506 120.688 121.223 -0.048 0.000 2.079 430 L HA -0.277 4.218 4.340 0.259 0.000 0.210 430 L C 2.726 179.491 176.870 -0.175 0.000 1.081 430 L CA 1.517 56.320 54.840 -0.062 0.000 0.752 430 L CB -0.233 41.884 42.059 0.097 0.000 0.896 430 L HN 0.322 nan 8.230 nan 0.000 0.433 431 Q N -0.986 118.602 119.800 -0.354 0.000 2.050 431 Q HA -0.192 4.303 4.340 0.259 0.000 0.202 431 Q C 2.122 178.012 176.000 -0.183 0.000 0.980 431 Q CA 2.358 57.935 55.803 -0.378 0.000 0.840 431 Q CB -0.007 28.390 28.738 -0.567 0.000 0.898 431 Q HN 0.503 nan 8.270 nan 0.000 0.424 432 V N 0.990 120.834 119.914 -0.117 0.000 2.358 432 V HA -0.249 4.026 4.120 0.259 0.000 0.246 432 V C 2.105 178.192 176.094 -0.011 0.000 1.047 432 V CA 1.974 64.249 62.300 -0.042 0.000 1.035 432 V CB -0.476 31.355 31.823 0.012 0.000 0.658 432 V HN 0.298 nan 8.190 nan 0.000 0.452 433 K N 0.004 120.392 120.400 -0.020 0.000 2.057 433 K HA -0.143 4.332 4.320 0.259 0.000 0.207 433 K C 2.238 178.840 176.600 0.003 0.000 1.049 433 K CA 1.911 58.197 56.287 -0.002 0.000 0.931 433 K CB -0.457 32.027 32.500 -0.027 0.000 0.714 433 K HN 0.449 nan 8.250 nan 0.000 0.440 434 T N 1.433 115.967 114.554 -0.033 0.000 2.821 434 T HA -0.048 4.457 4.350 0.259 0.000 0.267 434 T C 1.850 176.554 174.700 0.007 0.000 1.046 434 T CA 0.942 63.026 62.100 -0.027 0.000 1.139 434 T CB -0.119 68.719 68.868 -0.051 0.000 0.871 434 T HN 0.127 nan 8.240 nan 0.000 0.454 435 I N 0.641 121.207 120.570 -0.006 0.000 2.252 435 I HA -0.106 4.220 4.170 0.259 0.000 0.245 435 I C 2.211 178.389 176.117 0.102 0.000 1.102 435 I CA 1.141 62.448 61.300 0.012 0.000 1.385 435 I CB -0.340 37.636 38.000 -0.039 0.000 1.064 435 I HN 0.194 nan 8.210 nan 0.000 0.414 436 L N 0.478 121.788 121.223 0.144 0.000 2.046 436 L HA -0.187 4.308 4.340 0.259 0.000 0.208 436 L C 2.856 179.939 176.870 0.355 0.000 1.077 436 L CA 1.286 56.310 54.840 0.307 0.000 0.747 436 L CB -0.729 41.487 42.059 0.262 0.000 0.896 436 L HN 0.235 nan 8.230 nan 0.000 0.432 437 A N -0.477 122.472 122.820 0.215 0.000 1.933 437 A HA -0.189 4.287 4.320 0.259 0.000 0.218 437 A C 2.350 180.073 177.584 0.232 0.000 1.175 437 A CA 2.389 54.549 52.037 0.206 0.000 0.628 437 A CB -0.764 18.299 19.000 0.105 0.000 0.814 437 A HN 0.398 nan 8.150 nan 0.000 0.444 438 T N -0.265 114.402 114.554 0.189 0.000 2.894 438 T HA 0.190 4.696 4.350 0.259 0.000 0.258 438 T C 2.298 177.152 174.700 0.256 0.000 1.043 438 T CA 1.110 63.319 62.100 0.183 0.000 1.141 438 T CB -0.393 68.540 68.868 0.110 0.000 0.873 438 T HN 0.555 nan 8.240 nan 0.000 0.449 439 A N 1.224 124.207 122.820 0.272 0.000 1.865 439 A HA -0.034 4.442 4.320 0.259 0.000 0.217 439 A C 1.916 179.760 177.584 0.433 0.000 1.191 439 A CA 1.496 53.756 52.037 0.371 0.000 0.623 439 A CB -1.073 18.083 19.000 0.261 0.000 0.826 439 A HN 0.457 nan 8.150 nan 0.000 0.444 440 F N -0.547 119.666 119.950 0.437 0.000 2.456 440 F HA 0.052 4.734 4.527 0.258 0.000 0.298 440 F C 2.420 178.472 175.800 0.419 0.000 1.104 440 F CA 0.962 59.229 58.000 0.445 0.000 1.435 440 F CB -0.125 39.040 39.000 0.275 0.000 1.078 440 F HN 0.096 nan 8.300 nan 0.000 0.546 441 R N -0.063 120.728 120.500 0.485 0.000 2.189 441 R HA -0.093 4.403 4.340 0.259 0.000 0.223 441 R C 1.516 177.952 176.300 0.225 0.000 1.092 441 R CA 1.059 57.367 56.100 0.347 0.000 0.989 441 R CB -0.033 30.429 30.300 0.271 0.000 0.876 441 R HN 0.241 nan 8.270 nan 0.000 0.457 442 E N -1.722 118.612 120.200 0.223 0.000 2.434 442 E HA 0.104 4.610 4.350 0.259 0.000 0.207 442 E C -0.439 176.020 176.600 -0.235 0.000 0.929 442 E CA 0.437 56.853 56.400 0.028 0.000 1.001 442 E CB 0.726 30.502 29.700 0.128 0.000 1.016 442 E HN 0.140 nan 8.360 nan 0.000 0.502 443 Y N 0.174 120.474 120.300 -0.001 0.000 2.553 443 Y HA 0.324 5.030 4.550 0.260 0.000 0.347 443 Y C -0.124 175.540 175.900 -0.393 0.000 1.019 443 Y CA -1.144 56.783 58.100 -0.289 0.000 1.032 443 Y CB 1.680 39.775 38.460 -0.607 0.000 1.284 443 Y HN -0.272 nan 8.280 nan 0.000 0.466 444 D N 1.060 121.287 120.400 -0.289 0.000 2.272 444 D HA 0.517 5.313 4.640 0.259 0.000 0.247 444 D C -1.298 174.668 176.300 -0.556 0.000 0.990 444 D CA -0.133 53.749 54.000 -0.196 0.000 0.931 444 D CB 1.634 42.428 40.800 -0.010 0.000 1.195 444 D HN 0.234 nan 8.370 nan 0.000 0.477 445 F N 0.205 120.217 119.950 0.104 0.000 2.565 445 F HA 0.305 4.989 4.527 0.261 0.000 0.313 445 F C 0.238 176.055 175.800 0.029 0.000 1.091 445 F CA -0.878 57.128 58.000 0.010 0.000 0.915 445 F CB 1.985 40.947 39.000 -0.064 0.000 1.208 445 F HN -0.037 nan 8.300 nan 0.000 0.453 446 Q N 2.886 122.779 119.800 0.156 0.000 2.333 446 Q HA 0.461 4.957 4.340 0.259 0.000 0.268 446 Q C -1.319 174.711 176.000 0.049 0.000 1.007 446 Q CA -1.214 54.635 55.803 0.075 0.000 0.810 446 Q CB 2.009 30.755 28.738 0.013 0.000 1.264 446 Q HN 0.752 nan 8.270 nan 0.000 0.452 447 L N 4.945 126.187 121.223 0.032 0.000 2.513 447 L HA 0.053 4.548 4.340 0.259 0.000 0.272 447 L C -0.243 176.622 176.870 -0.009 0.000 1.187 447 L CA 0.872 55.717 54.840 0.009 0.000 0.895 447 L CB 0.405 42.482 42.059 0.030 0.000 1.147 447 L HN 0.805 nan 8.230 nan 0.000 0.483 448 L N 6.021 127.236 121.223 -0.014 0.000 2.805 448 L HA 0.304 4.800 4.340 0.259 0.000 0.237 448 L C 0.387 177.252 176.870 -0.010 0.000 1.252 448 L CA 0.007 54.836 54.840 -0.018 0.000 1.064 448 L CB -0.565 41.478 42.059 -0.027 0.000 1.361 448 L HN 0.635 nan 8.230 nan 0.000 0.474 449 R N -0.668 119.834 120.500 0.004 0.000 2.566 449 R HA 0.136 4.632 4.340 0.259 0.000 0.271 449 R C 0.044 176.375 176.300 0.051 0.000 1.071 449 R CA -0.609 55.504 56.100 0.021 0.000 0.915 449 R CB 1.565 31.877 30.300 0.019 0.000 1.228 449 R HN -0.034 nan 8.270 nan 0.000 0.449 450 D N 1.365 121.800 120.400 0.059 0.000 2.158 450 D HA -0.133 4.662 4.640 0.259 0.000 0.197 450 D C -0.142 176.296 176.300 0.230 0.000 0.995 450 D CA 1.600 55.660 54.000 0.100 0.000 0.846 450 D CB 0.492 41.337 40.800 0.076 0.000 0.941 450 D HN 0.390 nan 8.370 nan 0.000 0.456 451 E N -0.094 120.212 120.200 0.177 0.000 2.263 451 E HA 0.319 4.825 4.350 0.259 0.000 0.264 451 E C -0.299 176.369 176.600 0.113 0.000 0.923 451 E CA -0.955 55.538 56.400 0.155 0.000 0.802 451 E CB 2.549 32.294 29.700 0.075 0.000 1.228 451 E HN -0.244 nan 8.360 nan 0.000 0.417 452 V N 3.262 123.191 119.914 0.025 0.000 2.673 452 V HA 0.022 4.297 4.120 0.259 0.000 0.303 452 V C -1.948 174.186 176.094 0.067 0.000 1.046 452 V CA -0.826 61.490 62.300 0.028 0.000 1.126 452 V CB -0.042 31.763 31.823 -0.030 0.000 0.934 452 V HN 0.503 nan 8.190 nan 0.000 0.487 453 P HA 0.012 nan 4.420 nan 0.000 0.266 453 P C -0.440 176.944 177.300 0.140 0.000 1.186 453 P CA -0.015 63.086 63.100 0.001 0.000 0.767 453 P CB 0.267 31.858 31.700 -0.183 0.000 0.820 454 D N 3.352 123.801 120.400 0.082 0.000 2.423 454 D HA 0.057 4.852 4.640 0.259 0.000 0.238 454 D C -1.981 174.386 176.300 0.112 0.000 1.142 454 D CA -0.792 53.263 54.000 0.092 0.000 0.884 454 D CB -0.354 40.461 40.800 0.024 0.000 1.199 454 D HN 0.253 nan 8.370 nan 0.000 0.438 455 P HA 0.039 nan 4.420 nan 0.000 0.271 455 P C -0.355 176.721 177.300 -0.374 0.000 1.216 455 P CA -0.258 62.810 63.100 -0.054 0.000 0.771 455 P CB 0.724 32.228 31.700 -0.327 0.000 0.864 456 D N 2.377 122.632 120.400 -0.240 0.000 2.359 456 D HA 0.090 4.885 4.640 0.259 0.000 0.230 456 D C -0.096 176.110 176.300 -0.156 0.000 1.118 456 D CA -0.428 53.486 54.000 -0.144 0.000 0.844 456 D CB 0.176 40.977 40.800 0.002 0.000 1.059 456 D HN 0.204 nan 8.370 nan 0.000 0.493 457 Y N 2.125 122.413 120.300 -0.019 0.000 2.490 457 Y HA 0.053 4.756 4.550 0.255 0.000 0.281 457 Y C 1.974 177.797 175.900 -0.129 0.000 1.174 457 Y CA 0.065 58.108 58.100 -0.095 0.000 1.295 457 Y CB -0.065 38.287 38.460 -0.179 0.000 1.062 457 Y HN 0.609 nan 8.280 nan 0.000 0.522 458 H N -0.598 118.545 119.070 0.121 0.000 2.521 458 H HA -0.014 4.698 4.556 0.259 0.000 0.286 458 H C 0.842 176.214 175.328 0.074 0.000 1.034 458 H CA 1.292 57.390 56.048 0.083 0.000 1.278 458 H CB -0.097 29.695 29.762 0.049 0.000 1.386 458 H HN 0.252 nan 8.280 nan 0.000 0.567 459 T N -2.967 111.694 114.554 0.179 0.000 2.925 459 T HA 0.265 4.770 4.350 0.259 0.000 0.285 459 T C 1.339 176.111 174.700 0.119 0.000 1.021 459 T CA -0.759 61.415 62.100 0.123 0.000 1.042 459 T CB 2.547 71.473 68.868 0.098 0.000 1.037 459 T HN 0.011 nan 8.240 nan 0.000 0.481 460 M N 1.756 121.410 119.600 0.089 0.000 2.110 460 M HA -0.047 4.588 4.480 0.259 0.000 0.257 460 M C 0.105 176.479 176.300 0.122 0.000 1.071 460 M CA 1.822 57.179 55.300 0.096 0.000 1.096 460 M CB -0.107 32.536 32.600 0.072 0.000 1.300 460 M HN 0.565 nan 8.290 nan 0.000 0.411 461 V N 1.204 121.198 119.914 0.134 0.000 2.427 461 V HA 0.295 4.570 4.120 0.259 0.000 0.286 461 V C -0.388 175.849 176.094 0.238 0.000 1.034 461 V CA -0.847 61.573 62.300 0.200 0.000 0.893 461 V CB 1.336 33.312 31.823 0.255 0.000 0.982 461 V HN 0.027 nan 8.190 nan 0.000 0.452 462 V N 4.354 124.388 119.914 0.200 0.000 2.394 462 V HA 0.834 5.109 4.120 0.259 0.000 0.282 462 V C 0.704 176.900 176.094 0.170 0.000 1.031 462 V CA 0.237 62.646 62.300 0.182 0.000 0.881 462 V CB 1.265 33.213 31.823 0.208 0.000 0.982 462 V HN 1.034 nan 8.190 nan 0.000 0.451 463 G N 5.331 114.189 108.800 0.097 0.000 3.211 463 G HA2 0.716 4.832 3.960 0.259 0.000 0.262 463 G HA3 0.716 4.832 3.960 0.259 0.000 0.262 463 G C -3.086 171.739 174.900 -0.125 0.000 1.352 463 G CA -1.454 43.643 45.100 -0.006 0.000 1.004 463 G HN 0.508 nan 8.290 nan 0.000 0.559 464 P HA 0.199 nan 4.420 nan 0.000 0.275 464 P C 0.039 177.113 177.300 -0.377 0.000 1.227 464 P CA 0.075 62.698 63.100 -0.796 0.000 0.781 464 P CB 0.534 31.372 31.700 -1.438 0.000 0.906 465 T N 4.021 118.442 114.554 -0.220 0.000 2.822 465 T HA -0.070 4.436 4.350 0.259 0.000 0.288 465 T C 1.552 176.162 174.700 -0.149 0.000 0.991 465 T CA 0.043 62.066 62.100 -0.129 0.000 1.176 465 T CB -0.091 68.733 68.868 -0.073 0.000 0.951 465 T HN 0.347 nan 8.240 nan 0.000 0.526 466 L N 4.697 125.852 121.223 -0.113 0.000 2.013 466 L HA -0.162 4.333 4.340 0.259 0.000 0.212 466 L C 2.204 179.023 176.870 -0.086 0.000 1.073 466 L CA 1.884 56.662 54.840 -0.103 0.000 0.753 466 L CB -0.842 41.179 42.059 -0.064 0.000 0.890 466 L HN 0.554 nan 8.230 nan 0.000 0.432 467 N N 0.020 118.682 118.700 -0.064 0.000 2.165 467 N HA -0.285 4.611 4.740 0.259 0.000 0.198 467 N C 1.529 177.006 175.510 -0.055 0.000 0.999 467 N CA 2.080 55.099 53.050 -0.051 0.000 0.893 467 N CB -0.265 38.198 38.487 -0.040 0.000 1.025 467 N HN 0.664 nan 8.380 nan 0.000 0.456 468 Q N -1.957 117.799 119.800 -0.074 0.000 2.219 468 Q HA 0.256 4.752 4.340 0.259 0.000 0.209 468 Q C 0.452 176.396 176.000 -0.094 0.000 0.854 468 Q CA -0.176 55.585 55.803 -0.069 0.000 0.960 468 Q CB 0.592 29.293 28.738 -0.062 0.000 1.116 468 Q HN 0.294 nan 8.270 nan 0.000 0.500 469 C N 0.959 120.191 119.300 -0.113 0.000 2.614 469 C HA 0.241 4.856 4.460 0.259 0.000 0.299 469 C C 0.309 175.241 174.990 -0.096 0.000 1.293 469 C CA -0.619 58.318 59.018 -0.136 0.000 1.713 469 C CB -1.154 26.477 27.740 -0.180 0.000 1.890 469 C HN 0.367 nan 8.230 nan 0.000 0.602 470 L N 1.009 122.193 121.223 -0.066 0.000 2.513 470 L HA 0.253 4.748 4.340 0.259 0.000 0.272 470 L C 0.137 176.979 176.870 -0.048 0.000 1.187 470 L CA 1.051 55.863 54.840 -0.047 0.000 0.895 470 L CB 0.278 42.316 42.059 -0.035 0.000 1.147 470 L HN 0.042 nan 8.230 nan 0.000 0.483 471 V N 4.734 124.622 119.914 -0.043 0.000 2.962 471 V HA 0.509 4.785 4.120 0.259 0.000 0.313 471 V C -0.645 175.435 176.094 -0.023 0.000 1.099 471 V CA -0.961 61.323 62.300 -0.027 0.000 0.971 471 V CB 2.218 34.017 31.823 -0.041 0.000 1.028 471 V HN 0.786 nan 8.190 nan 0.000 0.430 472 K N 4.534 124.922 120.400 -0.019 0.000 2.265 472 K HA 0.465 4.940 4.320 0.259 0.000 0.267 472 K C -1.432 175.122 176.600 -0.077 0.000 0.994 472 K CA -0.572 55.656 56.287 -0.098 0.000 0.860 472 K CB 1.206 33.637 32.500 -0.116 0.000 1.099 472 K HN 0.747 nan 8.250 nan 0.000 0.448 473 Y N 0.376 120.554 120.300 -0.203 0.000 2.334 473 Y HA 0.473 5.178 4.550 0.259 0.000 0.328 473 Y C -0.732 175.052 175.900 -0.193 0.000 1.130 473 Y CA -0.740 57.153 58.100 -0.344 0.000 1.163 473 Y CB 1.435 39.497 38.460 -0.663 0.000 1.207 473 Y HN 0.268 nan 8.280 nan 0.000 0.471 474 T N 5.157 119.697 114.554 -0.023 0.000 2.815 474 T HA 0.344 4.850 4.350 0.259 0.000 0.289 474 T C -0.514 174.250 174.700 0.106 0.000 1.000 474 T CA -0.798 61.308 62.100 0.011 0.000 0.958 474 T CB 0.667 69.496 68.868 -0.065 0.000 0.944 474 T HN 0.740 nan 8.240 nan 0.000 0.442 475 R N 2.348 122.947 120.500 0.164 0.000 2.442 475 R HA 0.181 4.677 4.340 0.259 0.000 0.291 475 R C 0.943 177.117 176.300 -0.209 0.000 1.069 475 R CA 0.003 55.985 56.100 -0.197 0.000 1.022 475 R CB 0.366 30.625 30.300 -0.069 0.000 0.976 475 R HN 0.570 nan 8.270 nan 0.000 0.443 476 K N 2.460 122.675 120.400 -0.309 0.000 2.352 476 K HA 0.074 4.549 4.320 0.259 0.000 0.194 476 K C 0.092 176.613 176.600 -0.131 0.000 1.038 476 K CA 0.706 56.894 56.287 -0.165 0.000 1.023 476 K CB 0.552 32.976 32.500 -0.126 0.000 0.840 476 K HN 0.435 nan 8.250 nan 0.000 0.519 477 K N -0.710 119.587 120.400 -0.171 0.000 2.318 477 K HA 0.227 4.703 4.320 0.259 0.000 0.265 477 K C 0.190 176.734 176.600 -0.093 0.000 1.055 477 K CA -0.638 55.585 56.287 -0.107 0.000 0.896 477 K CB 1.952 34.401 32.500 -0.084 0.000 1.479 477 K HN -0.251 nan 8.250 nan 0.000 0.449 478 K N 0.418 120.788 120.400 -0.050 0.000 2.323 478 K HA 0.319 4.794 4.320 0.259 0.000 0.232 478 K C 0.980 177.572 176.600 -0.012 0.000 1.068 478 K CA 0.536 56.808 56.287 -0.026 0.000 0.892 478 K CB -0.261 32.231 32.500 -0.014 0.000 1.207 478 K HN 0.403 nan 8.250 nan 0.000 0.456 479 L N 1.236 122.456 121.223 -0.005 0.000 2.416 479 L HA 0.618 5.113 4.340 0.259 0.000 0.212 479 L C -0.853 176.021 176.870 0.008 0.000 1.200 479 L CA 0.315 55.157 54.840 0.004 0.000 0.841 479 L CB -1.638 40.426 42.059 0.008 0.000 1.299 479 L HN 0.647 nan 8.230 nan 0.000 0.538 480 P HA 0.000 nan 4.420 nan 0.000 0.216 480 P CA 0.000 63.104 63.100 0.007 0.000 0.800 480 P CB 0.000 31.702 31.700 0.004 0.000 0.726